cclib-1.1/0000775000175000017500000000000012106006317012341 5ustar noelnoel00000000000000cclib-1.1/CHANGELOG0000664000175000017500000002221112106006202013542 0ustar noelnoel00000000000000Changes since cclib-1.0.1: Features: * Add progress info for all parsers * Support ONIOM calculations in Gaussian (Karen Hemelsoet) * New attribute atomcharges extracts Mulliken and Lowdin atomic charges if present * New attribute atomspins extracts Mulliken and Lowdin atomic spin densities if present * New thermodynamic attributes: freeenergy, temperature, enthalpy (Edward Holland) * Extract PES information: scanenergies, scancoords, scanparm, scannames (Edward Holland) Bugfixes: * Handle coupled cluster energies in Gaussian 09 (Björn Dahlgren) * Vibrational displacement vectors missing for Gaussian 09 (Björn Dahlgren) * Fix problem parsing vibrational frequencies in some GAMESS-US files * Fix missing final scfenergy in ADF geometry optimisations * Fix missing final scfenergy for ORCA where a specific number of SCF cycles has been specified * ORCA scfenergies not parsed if COSMO solvent effects included * Allow spin unrestricted calculations to use the fragment MO overlaps correctly for the MPA and CDA calculations * Handle Gaussian MO energies that are printed as a row of asterisks (Jerome Kieffer) * Add more explicit license notices, and allow LGPL versions after 2.1 * Support Firefly calculations where nmo != nbasis (Pavel Solntsev) * Fix problem parsing vibrational frequency information in recent GAMESS (US) files (Chengju Wang) * Apply patch from Chengju Wang to handle GAMESS calculations with more than 99 atoms * Handle Gaussian files with more than 99 atoms having pseudopotentials (Björn Baumeier) Changes since cclib-1.0: Features: * New attribute atommasses - atomic masses in Dalton * Added support for Gaussian geometry optimisations that change the number of linearly independent basis functions over the course of the calculation Bugfixes: * Handle triplet PM3 calculations in Gaussian03 (Greg Magoon) * Some Gaussian09 calculations were missing atomnos (Marius Retegan) * Handle multiple pseudopotentials in Gaussian03 (Tiago Silva) * Handle Gaussian calculations with >999 basis functions * ADF versions > 2007 no longer print overlap info by default * Handle parsing Firefly calculations that fail * Fix parsing of ORCA calculation (Marius Retegan) Change since cclib-0.9: Features: * Handle PBC calculations from Gaussian * Updates to handle Gaussian09 * Support TDDFT calculations from ADF * A number of improvements for GAMESS support * ccopen now supports any file-like object with a read() method, so it can parse across HTTP Bugfixes: * Many many additional files parsed thanks to bugs reported by users Change since cclib-0.8: Features: * New parser: cclib can now parse ORCA files * Added option to use setuptools instead of distutils.core for installing * Improved handling of CI and TD-DFT data: TD-DFT data extracted from GAMESS and etsecs standardised across all parsers * Test suite changed to include output from only the newest program versions Bugfixes: * A small number of parsing errors were fixed Change since cclib-0.7: Features: * New parser: cclib can now parse Molpro files * Separation of parser and data objects: Parsed data is now returned as a ccData object that can be pickled, and converted to and from JSON * Parsers: multiple files can be parsed with one parse command * NumPy support: Dropped Numeric support in favour of NumPy * API addition: 'charge' for molecular charge * API addition: 'mult' for spin multiplicity * API addition: 'atombasis' for indices of atom orbitals on each atom * API addition: 'nocoeffs' for Natural Orbital (NO) coefficients * GAMESS-US parser: added 'etoscs' (CIS calculations) * Jaguar parser: added 'mpenergies' (LMP2 calcualtions) * Jaguar parser: added 'etenergies' and 'etoscs' (CIS calculations) * New method: Lowdin Population Analysis (LPA) * Tests: unittests can be run from the Python interpreter, and for a single parser; the number of "passed" tests is also counted and shown Bugfixes: * Several parsing errors were fixed * Fixed some methods to work with different numbers of alpha and beta MO coefficients in mocoeffs (MPA, CSPA, OPA) Changes since cclib-0.6.1: Features: * New parser: cclib can now parse Jaguar files * ccopen: Can handle log files which have been compressed into .zip, .bz2 or .gz files. * API addition: 'gbasis' holds the Gaussian basis set * API addition: 'coreelectrons' contains the number of core electrons in each atom's pseudopotential * API addition: 'mpenergies' holds the Moller-Plesset corrected molecular electronic energies * API addition: 'vibdisps' holds the Cartesian displacement vectors * API change: 'mocoeffs' is now a list of rank 2 arrays, rather than a rank 3 array * API change: 'moenergies' is now a list of rank 1 arrays, rather than rank 2 array * GAMESS-UK parser: added 'vibramans' * New method: Charge Decomposition Analysis (CDA) for studying electron donation, back donation, and repulsion between fragments in a molecule * New method: Fragment Analysis for studing bonding interactions between two or more fragments in a molecule * New method: Ability to calculate the electron density or wavefunction Bugfixes: * GAMESS parser: Failed to parse frequency calculation with imaginary frequencies Rotations and translations now not included in frequencies Failed to parse a DFT calculation * GAMESS-UK parser: 'atomnos' not being extracted Rotations and translations now not included in frequencies * bridge to OpenBabel: No longer dependent on pyopenbabel Changes since cclib-0.6.0: Bugfixes: * cclib: The "import cclib.parsers" statement failed due to references to Molpro and Jaguar parsers which are not present * Gaussian parser: Failed to parse single point calculations where the input coords are a z-matrix, and symmetry is turned off. Changes since cclib-0.6b: Features * ADF parser: If some MO eigenvalues are not present, the parser does not fail, but uses values of 99999 instead and A symmetry Bugfixes * ADF parser: The following bugs have been fixed P/D orbitals for single atoms not handled correctly Problem parsing homos in unrestricted calculations Problem skipping the Create sections in certain calculations * Gaussian parser: The following bugs have been fixed Parser failed if standard orientation not found * ccget: aooverlaps not included when using --list option Changes since cclib-0.5: Features * New parser: GAMESS-UK parser * API addition: the .clean() method The .clean() method of a parser clears all of the parsed attributes. This is useful if you need to reparse during the course of a calculation. * Function rename: guesstype() has been renamed to ccopen() * Speed up: Calculation of Overlap Density of States has been sped up by two orders of magnitude Bugfixes * ccget: Passing multiple filenames now works on Windows too * ADF parser: The following bugs have been fixed Problem with parsing SFOs in certain log files Handling of molecules with orbitals of E symmetry Couldn't find the HOMO in log files from new versions of ADF Parser used to miss attributes if SCF not converged For a symmetrical molecule, mocoeffs were in the wrong order and the homo was not identified correctly if degenerate * Gaussian parser: The following bugs have been fixed SCF values was not extracting the dEnergy value Was extracting Depolar P instead of Raman activity * ccopen: Minor problems fixed with identification of log files Changes since cclib-0.5b: Features * src/scripts/ccget: Added handling of multiple filenames. It's now possible to use ccget as follows: ccget *.log This is a good way of checking out whether cclib is able to parse all of the files in a given directory. Also possible is: ccget homos *.log * Change of license: Changed license from GPL to LGPL Bugfixes * src/cclib/parser/gamessparser.py: Bugfix: gamessparser was dying on GAMESS VERSION = 12 DEC 2003 gopts, as it was unable to parse the scftargets. * src/cclib/parser/gamessparser.py: Remove assertion to catch instances where scftargets is unset. This occurs in the case of failed calculations (e.g. wrong multiplicity). * src/cclib/parser/adfparser.py: Fixed one of the errors with the Mo5Obdt2-c2v-opt.adfout example, which had to do with the SFOs being made of more than two combinations of atoms (4, because of rotation in c2v point group). At least one error is still present with atomcoords. It looks like non-coordinate integers are being parsed as well, which makes some of the atomcoords list have more than the 3 values for x,y,z. * src/cclib/parser/adfparser.py: Hopefully fixed the last error in Mo5Obdt2-c2v-opt. Problem was that it was adding line.split()[5:], but sometimes there was more than 3 fields left, so it was changed to [5:8]. Need to check actual parsed values to make sure it is parsed correctly. * data/Gaussian, logfiledist, src/cclib/parser/gaussianparser.py, test/regression.py: Bug fix: Mo4OSibdt2-opt.log has no atomcoords despite being a geo-opt. This was due to the fact that the parser was extracting "Input orientation" and not "Standard orientation". It's now changed to "Standard orientation" which works for all of the files in the repository. cclib-1.1/THANKS0000664000175000017500000000212312106006202013243 0ustar noelnoel00000000000000The developers of cclib would like the thank the following (in alphabetical order) who have contributed in some way to cclib: Nuno Bandeira -- for bug reporting Björn Baumeier -- for bug reporting Dermot Brougham -- for bug reporting Avril Coghlan -- for designing the cclib logo Björn Dahlgren -- for bug reporting Yafei Dai -- for bug reporting Abhishek Dey -- for bug reporting Christos Garoufalis -- for bug reporting Edward Holland -- for patches Karen Hemelsoet -- for bug reporting Ian Hovell -- for bug reporting csjacky -- for bug reporting Jerome Kieffer -- for bug reporting Greg Magoon -- for bug reporting and patches Rob Paton -- for creating and running Jaguar test jobs Marius Retegan -- for bug reporting Jen Schwartz -- for helping create and run Jaguar 6.0 test jobs Tiago Silva -- for bug reporting Pavel Solntsev -- for bug reporting Ben Stein -- for patches Adam Swanson -- for bug reporting Joe Townsend -- for giving multiple GAMESS files to test on Chengju Wang -- for bug reporting Samuel Wilson -- for bug reporting Please let us know if we have omitted someone from this list. cclib-1.1/PKG-INFO0000664000175000017500000000173412106006317013443 0ustar noelnoel00000000000000Metadata-Version: 1.0 Name: cclib Version: 1.1 Summary: cclib: parsers and algorithms for computational chemistry Home-page: http://cclib.sf.net Author: cclib development team Author-email: cclib development team License: LGPL Description: cclib is a Python library that provides parsers for computational chemistry log files. 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Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the library `Frob' (a library for tweaking knobs) written by James Random Hacker. , 1 April 1990 Ty Coon, President of Vice That's all there is to it! cclib-1.1/test/0000775000175000017500000000000012106006317013320 5ustar noelnoel00000000000000cclib-1.1/test/testMP.py0000664000175000017500000001127712106006154015115 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1017 $" import numpy import bettertest class GenericMP2Test(bettertest.TestCase): """Generic MP2 unittest.""" level = 2 def testsizeandshape(self): """(MP2) Are the dimensions of mpenergies correct?""" self.assertEqual(self.data.mpenergies.shape, (len(self.data.scfenergies), self.level-1)) def testchange(self): """(MP2) Are Moller-Plesset corrections negative?""" if self.level == 2: corrections = self.data.mpenergies[:,0] - self.data.scfenergies else: corrections = self.data.mpenergies[:,self.level-2] - self.data.mpenergies[:,self.level-3] self.failUnless(numpy.alltrue(corrections < 0.0)) class GenericMP3Test(GenericMP2Test): """Generic MP3 unittest.""" level = 3 def testsizeandshape(self): """(MP3) Are the dimensions of mpenergies correct?""" super(GenericMP3Test,self).testsizeandshape() def testchange(self): """(MP3) Are Moller-Plesset corrections negative?""" super(GenericMP3Test,self).testchange() class GenericMP4SDQTest(GenericMP2Test): """Generic MP4(SDQ) unittest.""" level = 4 def testsizeandshape(self): """(MP4-SDQ) Are the dimensions of mpenergies correct?""" super(GenericMP4SDQTest,self).testsizeandshape() def testchange(self): """(MP4-SDQ) Are Moller-Plesset corrections negative?""" super(GenericMP4SDQTest,self).testchange() class GenericMP4SDTQTest(GenericMP2Test): """Generic MP4(SDTQ) unittest.""" level = 4 def testsizeandshape(self): """(MP4-SDTQ) Are the dimensions of mpenergies correct?""" super(GenericMP4SDTQTest,self).testsizeandshape() def testchange(self): """(MP4-SDTQ) Are Moller-Plesset corrections negative?""" super(GenericMP4SDTQTest,self).testchange() class GenericMP5Test(GenericMP2Test): """Generic MP5 unittest.""" level = 5 def testsizeandshape(self): """(MP5) Are the dimensions of mpenergies correct?""" super(GenericMP5Test,self).testsizeandshape() def testchange(self): """(MP5) Are Moller-Plesset corrections negative?""" super(GenericMP5Test,self).testchange() class GAMESSUKMP2Test(GenericMP2Test): """GAMESS-UK MP2 unittest.""" class GAMESSUKMP3Test(GenericMP3Test): """GAMESS-UK MP3 unittest.""" class GAMESSUSMP2Test(GenericMP2Test): """GAMESS-US MP2 unittest.""" old_tests = ["GAMESS/GAMESS-US/water_mp2_2005.06.27.r3.out.gz"] class GaussianMP2Test(GenericMP2Test): """Gaussian MP2 unittest.""" def testnocoeffs(self): """(MP2) Are Natural Orbital coefficients the right size?""" self.assertEquals(self.data.nocoeffs.shape, (self.data.nmo, self.data.nbasis)) class GaussianMP3Test(GenericMP3Test): """Gaussian MP3 unittest.""" def testnocoeffs(self): """(MP2) Are Natural Orbital coefficients the right size?""" self.assertEquals(self.data.nocoeffs.shape, (self.data.nmo, self.data.nbasis)) class GaussianMP4SDQTest(GenericMP4SDQTest): """Gaussian MP4-SDQ unittest.""" def testnocoeffs(self): """(MP2) Are Natural Orbital coefficients the right size?""" self.assertEquals(self.data.nocoeffs.shape, (self.data.nmo, self.data.nbasis)) class GaussianMP4SDTQTest(GenericMP4SDTQTest): """Gaussian MP4-SDTQ unittest.""" class GaussianMP5Test(GenericMP5Test): """Gaussian MP5 unittest.""" class JaguarLMP2Test(GenericMP2Test): """Jaguar LMP2 unittest.""" class MolproMP2Test(GenericMP2Test): """Molpro MP2 unittest.""" class MolproMP3Test(GenericMP3Test): """Molpro MP3 unittest.""" class MolproMP4SDTQTest(GenericMP4SDTQTest): """Molpro MP4-SDTQ unittest.""" class PCGAMESSMP2Test(GenericMP2Test): """PC-GAMESS MP2 unittest.""" class PCGAMESSMP3Test(GenericMP3Test): """PC-GAMESS MP3 unittest.""" class PCGAMESSMP4SDQTest(GenericMP4SDQTest): """PC-GAMESS MP4-SDQ unittest.""" class PCGAMESSMP4SDTQTest(GenericMP4SDTQTest): """PC-GAMESS MP4-SDTQ unittest.""" if __name__=="__main__": from testall import testall testall(modules=["MP"]) cclib-1.1/test/testdata0000664000175000017500000001627012106006154015061 0ustar noelnoel00000000000000# This list defines which data files are used for which unittests. # Description of columns: # column 1: test module # column 2: parser class # column 3: unittest class # column 4: subdirectory containing the data file(s) # column 5 and further: data files to be used in the unittest Basis GAMESSUK GamessUKBasisTest basicGAMESS-UK dvb_sp.out Basis GAMESS GamessUSBasisTest basicGAMESS-US dvb_sp.out Basis GAMESS GamessUSBigBasisTest basicGAMESS-US C_bigbasis.out Basis Gaussian GaussianBasisTest basicGaussian03 dvb_sp_basis.log Basis Gaussian GaussianBigBasisTest basicGaussian03 C_bigbasis.out Basis GAMESS PCGamessBasisTest basicPCGAMESS dvb_sp.out Basis GAMESS PCGamessBigBasisTest basicPCGAMESS C_bigbasis.out Basis Molpro MolproBasisTest basicMolpro2006 dvb_sphf.out Basis Molpro MolproBigBasisTest basicMolpro2006 C_bigbasis.out CC GAMESS GAMESSUSCCDTest basicGAMESS-US water_ccd.out CC GAMESS GAMESSUSCCSDTest basicGAMESS-US water_ccsd.out CC GAMESS GAMESSUSCCSDTest basicGAMESS-US water_ccsd(t).out CC Gaussian GaussianCCDTest basicGaussian03 water_ccd.log CC Gaussian GaussianCCSDTest basicGaussian03 water_ccsd.log CC Gaussian GaussianCCSDTest basicGaussian03 water_ccsd(t).log CC Molpro MolproCCDTest basicMolpro2006 h2o_ccd.out CC Molpro MolproCCSDTest basicMolpro2006 h2o_ccsd.out CC Molpro MolproCCSDTest basicMolpro2006 h2o_ccsd(t).out CI GAMESS GAMESSUSCISTest basicGAMESS-US water_cis_saps.out CI Gaussian GaussianCISTest basicGaussian03 water_cis.log CI Jaguar JaguarCISTest basicJaguar7.0 water_cis.out Core ADF ADFCoreTest basicADF2007.01 MoOCl4-sp.adfout Core GAMESSUK GAMESSUKCoreTest basicGAMESS-UK MoOCl4-sp.out Core GAMESS GAMESSUSCoreTest basicGAMESS-US MoOCl4-sp.out Core Gaussian GaussianCoreTest basicGaussian03 Mo4OCl4-sp.log GeoOpt ADF ADFGeoOptTest basicADF2007.01 dvb_gopt_b.adfout GeoOpt GAMESSUK GamessUKGeoOptTest basicGAMESS-UK dvb_gopt_d.out GeoOpt GAMESS GamessUSGeoOptTest basicGAMESS-US dvb_gopt_a.out GeoOpt Gaussian GaussianGeoOptTest basicGaussian03 dvb_gopt.out GeoOpt Jaguar JaguarGeoOptTest basicJaguar7.0 dvb_gopt_b.out GeoOpt GAMESS PCGamessGeoOptTest basicPCGAMESS dvb_gopt_b.out GeoOpt Molpro MolproGeoOptTest basicMolpro2006 dvb_gopt.out dvb_gopt.log GeoOpt ORCA OrcaGeoOptTest basicORCA2.6 dvb_gopt.out MP GAMESSUK GAMESSUKMP2Test basicGAMESS-UK water_mp2.out MP GAMESSUK GAMESSUKMP3Test basicGAMESS-UK water_mp3.out MP GAMESS GAMESSUSMP2Test basicGAMESS-US water_mp2.out MP Gaussian GaussianMP2Test basicGaussian03 water_mp2.log MP Gaussian GaussianMP3Test basicGaussian03 water_mp3.log MP Gaussian GaussianMP4SDQTest basicGaussian03 water_mp4sdq.log MP Gaussian GaussianMP4SDTQTest basicGaussian03 water_mp4.log MP Gaussian GaussianMP5Test basicGaussian03 water_mp5.log MP Jaguar JaguarLMP2Test basicJaguar7.0 water_lmp2.out MP GAMESS PCGAMESSMP2Test basicPCGAMESS water_mp2.out MP GAMESS PCGAMESSMP3Test basicPCGAMESS water_mp3.out MP GAMESS PCGAMESSMP4SDQTest basicPCGAMESS water_mp4.out MP GAMESS PCGAMESSMP4SDTQTest basicPCGAMESS water_mp4_sdtq.out MP Molpro MolproMP2Test basicMolpro2006 h2o_mp2.out MP Molpro MolproMP3Test basicMolpro2006 h2o_mp3.out MP Molpro MolproMP4SDTQTest basicMolpro2006 h2o_mp4.out SP ADF ADFSPTest basicADF2007.01 dvb_sp_b.adfout SP GAMESSUK GamessUKSPTest basicGAMESS-UK dvb_sp_b.out SP GAMESS GamessUSSPTest basicGAMESS-US dvb_sp.out SP Gaussian GaussianSPTest basicGaussian03 dvb_sp.out SP Jaguar JaguarSPTest basicJaguar7.0 dvb_sp.out SP GAMESS PCGamessSPTest basicPCGAMESS dvb_sp.out SP Molpro MolproSPTest basicMolpro2006 dvb_sphf.out SP ORCA OrcaSPTest basicORCA2.6 dvb_sp.out SPun ADF ADFSPunTest basicADF2007.01 dvb_un_sp.adfout SPun GAMESSUK GamessUKSPunTest basicGAMESS-UK dvb_un_sp_b.out SPun GAMESS GamessUSSPunTest basicGAMESS-US dvb_un_sp.out SPun Gaussian GaussianSPunTest basicGaussian03 dvb_un_sp_b.log SPun Jaguar JaguarSPunTest basicJaguar7.0 dvb_un_sp.out SPun GAMESS PCGamessSPunTest basicPCGAMESS dvb_un_sp.out SPun Molpro MolproSPunTest basicMolpro2006 dvb_sphf_un.out SPun ORCA OrcaSPunTest basicORCA2.6 dvb_un_sp.out TD ADF ADFTDDFTTest basicADF2007.01 dvb_td.adfout TD Gaussian GaussianTDDFTTest basicGaussian03 dvb_td.out TDun Gaussian GaussianTDDFTunTest basicGaussian03 CO_TD_delta.log TD GAMESS GAMESSUSTDDFTTest basicGAMESS-US dvb_td.out TD GAMESS GAMESSUSTDDFTtrpTest basicGAMESS-US dvb_td_trplet.out TD GAMESS PCGamessTDDFTTest basicPCGAMESS dvb_td.out TD GAMESS PCGamessTDDFTtrpTest basicPCGAMESS dvb_td_trplet.out TD ORCA OrcaTDDFTTest basicORCA2.6 dvb_td.out vib ADF ADFIRTest basicADF2007.01 dvb_ir.adfout vib GAMESSUK GamessUKIRTest basicGAMESS-UK dvb_ir.out vib GAMESS GamessUSIRTest basicGAMESS-US dvb_ir.out vib GAMESS GamessUSIRimgTest basicGAMESS-US nh3_ts_ir.out vib Gaussian GaussianIRTest basicGaussian03 dvb_ir.out vib Jaguar JaguarIRTest basicJaguar7.0 dvb_ir.out vib GAMESS PCGamessIRTest basicPCGAMESS dvb_ir.out vib GAMESSUK GamessUKRamanTest basicGAMESS-UK dvb_raman.out vib Gaussian GaussianRamanTest basicGaussian03 dvb_raman.out vib GAMESS PCGamessRamanTest basicPCGAMESS dvb_raman.out vib Molpro MolproIRTest basicMolpro2006 dvb_ir.out dvb_ir.log vib ORCA OrcaIRTest basicORCA2.6 dvb_ir.out vib ORCA OrcaRamanTest basicORCA2.6 dvb_raman.out cclib-1.1/test/testpopulation.py0000664000175000017500000000527412106006154016773 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import os import logging import unittest import numpy import bettertest from testall import getfile from cclib.method import MPA, LPA, CSPA from cclib.parser import Gaussian class GaussianMPATest(bettertest.TestCase): """Mulliken Population Analysis test""" def setUp(self): self.data, self.logfile = getfile(Gaussian, "basicGaussian03", "dvb_sp.out") self.analysis = MPA(self.data) self.analysis.logger.setLevel(0) self.analysis.calculate() def testsum(self): """Do the Mulliken charges sum up to the total formal charge?""" formalcharge = sum(self.data.atomnos) - self.data.charge totalpopulation = sum(self.analysis.fragcharges) self.assertInside(totalpopulation, formalcharge, 0.001) class GaussianLPATest(bettertest.TestCase): """Lowdin Population Analysis test""" def setUp(self): self.data, self.logfile = getfile(Gaussian, "basicGaussian03", "dvb_sp.out") self.analysis = LPA(self.data) self.analysis.logger.setLevel(0) self.analysis.calculate() def testsum(self): """Do the Lowdin charges sum up to the total formal charge?""" formalcharge = sum(self.data.atomnos) - self.data.charge totalpopulation = sum(self.analysis.fragcharges) self.assertInside(totalpopulation, formalcharge, 0.001) class GaussianCSPATest(bettertest.TestCase): """C-squared Population Analysis test""" def setUp(self): self.data, self.logfile = getfile(Gaussian, "basicGaussian03", "dvb_sp.out") self.analysis = CSPA(self.data) self.analysis.logger.setLevel(0) self.analysis.calculate() def testsum(self): """Do the CSPA charges sum up to the total formal charge?""" formalcharge = sum(self.data.atomnos) - self.data.charge totalpopulation = sum(self.analysis.fragcharges) self.assertInside(totalpopulation, formalcharge, 0.001) tests = [GaussianMPATest, GaussianLPATest, GaussianCSPATest] if __name__ == "__main__": for test in tests: thistest = unittest.makeSuite(test) unittest.TextTestRunner(verbosity=2).run(thistest) cclib-1.1/test/testSPun.py0000664000175000017500000001252212106006154015460 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1020 $" # If numpy is not installed, try to import Numeric instead. try: import numpy except ImportError: import Numeric as numpy import bettertest class GenericSPunTest(bettertest.TestCase): """Unrestricted single point unittest.""" def testdimaooverlaps(self): """Are the dims of the overlap matrix consistent with nbasis?""" self.assertEquals(self.data.aooverlaps.shape,(self.data.nbasis,self.data.nbasis)) def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 2 x nmo x nbasis?""" self.assertEquals(type(self.data.mocoeffs), type([])) self.assertEquals(len(self.data.mocoeffs), 2) self.assertEquals(self.data.mocoeffs[0].shape, (self.data.nmo, self.data.nbasis)) self.assertEquals(self.data.mocoeffs[1].shape, (self.data.nmo, self.data.nbasis)) def testcharge_and_mult(self): """Are the charge and multiplicity correct?""" self.assertEquals(self.data.charge, 1) self.assertEquals(self.data.mult, 2) def testhomos(self): """Are the homos correct?""" self.assertArrayEquals(self.data.homos, numpy.array([34,33],"i"),"%s != array([34,33],'i')" % numpy.array_repr(self.data.homos)) def testmoenergies(self): """Are the dims of the moenergies equals to 2 x nmo?""" self.assertEquals(len(self.data.moenergies), 2) self.assertEquals(len(self.data.moenergies[0]), self.data.nmo) self.assertEquals(len(self.data.moenergies[1]), self.data.nmo) def testmosyms(self): """Are the dims of the mosyms equals to 2 x nmo?""" shape = (len(self.data.mosyms), len(self.data.mosyms[0])) self.assertEquals(shape, (2, self.data.nmo)) class ADFSPunTest(GenericSPunTest): """ADF unrestricted single point unittest.""" def testdimaooverlaps(self): """Are the dims of the overlap matrix consistent with nbasis?""" #ADF uses fooverlaps self.assertEquals(self.data.fooverlaps.shape,(self.data.nbasis,self.data.nbasis)) class GamessUKSPunTest(GenericSPunTest): """GAMESS-UK unrestricted single point unittest.""" def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 2 x (homos+6) x nbasis?""" self.assertEquals(type(self.data.mocoeffs), type([])) self.assertEquals(len(self.data.mocoeffs), 2) self.assertEquals(self.data.mocoeffs[0].shape, (self.data.homos[0]+6, self.data.nbasis)) self.assertEquals(self.data.mocoeffs[1].shape, (self.data.homos[1]+6, self.data.nbasis)) class GamessUSSPunTest(GenericSPunTest): """GAMESS-US unrestricted single point unittest.""" old_tests = ["GAMESS/GAMESS-US/dvb_un_sp_2006.02.22.r2.out.gz"] class GaussianSPunTest(GenericSPunTest): """Gaussian unrestricted single point unittest.""" def testatomnos(self): """Does atomnos have the right dimension (20)?""" size = len(self.data.atomnos) self.assertEquals(size, 20) class JaguarSPunTest(GenericSPunTest): """Jaguar unrestricted single point unittest.""" # Data file does not contain enough information. Can we make a new one? def testdimaooverlaps(self): """Are the dims of the overlap matrix consistent with nbasis? PASS""" self.assertEquals(1,1) # Why is this test passed? def testmoenergies(self): """Are the dims of the moenergies equal to 2 x homos+11?""" self.assertEquals(len(self.data.moenergies), 2) self.assertEquals(len(self.data.moenergies[0]), self.data.homos[0]+11) self.assertEquals(len(self.data.moenergies[1]), self.data.homos[1]+11) # Data file does not contain enough information. Can we make a new one? def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis? PASS""" self.assertEquals(1,1) # Why is this test passed? def testmosyms(self): """Are the dims of the mosyms equal to 2 x nmo? PASS""" self.assertEquals(1,1) class MolproSPunTest(GenericSPunTest): """Molpro unrestricted single point unittest.""" def testmosyms(self): """Are the dims of the mosyms equal to 2 x nmo? PASS""" self.assertEquals(1,1) class OrcaSPunTest(GenericSPunTest): """ORCA unrestricted single point unittest.""" # ORCA has no support for symmetry yet. def testmosyms(self): """Are the dims of the mosyms equals to 2 x nmo?""" self.assertEquals(1,1) class PCGamessSPunTest(GenericSPunTest): """PC-GAMESS unrestricted single point unittest.""" if __name__=="__main__": from testall import testall testall(modules=["SPun"]) cclib-1.1/test/testBasis.py0000664000175000017500000000724012106006154015635 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1011 $" import bettertest class GenericBasisTest(bettertest.TestCase): """Basis set unittest.""" names = ['S', 'P', 'D', 'F', 'G'] multiple = {'S':1, 'P':3, 'D':6, 'F':10, 'G':15} multiple_spher = {'S':1, 'P':3, 'D':5, 'F':7, 'G':9} spherical = False def testgbasis(self): """Is gbasis the right length?""" self.assertEquals(self.data.natom, len(self.data.gbasis)) def testnames(self): """Are the name of basis set functions acceptable?""" for atom in self.data.gbasis: for fns in atom: self.assert_(fns[0] in self.names, "%s not one of S or P" % fns[0]) def testsizeofbasis(self): """Is the basis set the correct size?""" total = 0 multiple = self.multiple if self.spherical: multiple = self.multiple_spher for atom in self.data.gbasis: for fns in atom: # Add 3 for P, 5 or 6 for D, and so forth. total += multiple[fns[0]] self.assertEquals(self.data.nbasis, total) def testcoeffs(self): """Are the basis set coefficients correct?""" for atom in self.data.gbasis: if len(atom)==1: # i.e. a 'H' coeffs = atom[0][1] self.assertAlmostEqual(coeffs[0][0], 3.42525, 5) self.assertAlmostEqual(coeffs[0][1], 0.15433, 5) else: # i.e. a 'C' self.assertEquals(len(atom), 3) s_coeffs = atom[1][1] p_coeffs = atom[2][1] self.assertAlmostEqual(s_coeffs[0][0], 2.9412, 4) self.assertAlmostEqual(p_coeffs[0][0], 2.9412, 4) self.assertAlmostEqual(s_coeffs[0][1], -0.1000, 4) self.assertAlmostEqual(p_coeffs[0][1], 0.1559, 4) class GenericBigBasisTest(GenericBasisTest): """Big basis set unittest.""" # Write up a new test, and/or revise the one inherited. def testcoeffs(self): """Are the basis set coefficients correct? PASS""" self.assertEqual(1, 1) class GamessUKBasisTest(GenericBasisTest): """GAMESS-UK basis set unittest.""" class GamessUSBasisTest(GenericBasisTest): """GAMESS-US basis set unittest.""" class GamessUSBigBasisTest(GenericBigBasisTest): """GAMESS-US big basis set unittest.""" old_tests = ["GAMESS/GAMESS-US/MoOCl4-sp_2005.06.27.r3.out.bz2"] class GaussianBasisTest(GenericBasisTest): """Gaussian basis set unittest.""" class GaussianBigBasisTest(GenericBigBasisTest): """Gaussian big basis set unittest.""" spherical = True class MolproBasisTest(GenericBasisTest): """Molpro basis set unittest.""" class MolproBigBasisTest(GenericBigBasisTest): """Molpro big basis set unittest.""" spherical = True class PCGamessBasisTest(GenericBasisTest): """PC-GAMESS basis set unittest.""" class PCGamessBigBasisTest(GenericBigBasisTest): """PC-GAMESS big basis set unittest.""" if __name__=="__main__": from testall import testall testall(modules=["Basis"]) cclib-1.1/test/regression.py0000664000175000017500000006015612106006154016061 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. """A combined test framework for regression, ccopen and parsing which is designed to make it easy to add new tests or datafiles. To run the doctest, just use "python regression.py test". """ __revision__ = "$Revision: 1025 $" import os import sys import inspect import logging import unittest from glob import glob from StringIO import StringIO from cclib.parser import ccopen from cclib.parser import ADF, GAMESS, GAMESSUK, Gaussian, Jaguar, Molpro, ORCA from cclib.test.testall import parsers, test_modules # Edit the following variable definitions to add new parsers or new datafile patterns. data = os.path.join("..", "data") dummyfiles = [eval(n)("") for n in parsers] filenames = [glob(os.path.join(data, "ADF", "basicADF2006.01", "*.adfout")) + glob(os.path.join(data, "ADF", "ADF2004.01", "*.gz")) + glob(os.path.join(data, "ADF", "ADF2004.01", "*.bz2")) + glob(os.path.join(data, "ADF", "ADF2005.01", "*.zip")) + glob(os.path.join(data, "ADF", "ADF2006.01", "*.out")) + glob(os.path.join(data, "ADF", "ADF2006.01", "*.bz2")) + glob(os.path.join(data, "ADF", "ADF2009.01", "*.out")), glob(os.path.join(data, "GAMESS", "basicGAMESS-US", "*.out")) + glob(os.path.join(data, "GAMESS", "basicPCGAMESS", "*.out")) + glob(os.path.join(data, "GAMESS", "GAMESS-US", "*.out")) + glob(os.path.join(data, "GAMESS", "GAMESS-US", "*.bz2")) + glob(os.path.join(data, "GAMESS", "GAMESS-US", "*.gz")) + glob(os.path.join(data, "GAMESS", "GAMESS-US", "*.zip")) + glob(os.path.join(data, "GAMESS", "PCGAMESS", "*.*.bz2")) + glob(os.path.join(data, "GAMESS", "PCGAMESS", "*.*.gz")) + glob(os.path.join(data, "GAMESS", "WinGAMESS", "*.gz")), glob(os.path.join(data, "GAMESS-UK", "basicGAMESS-UK", "*.out")) + glob(os.path.join(data, "GAMESS-UK", "GAMESS-UK6.0", "*.out.gz")) + glob(os.path.join(data, "GAMESS-UK", "GAMESS-UK7.0", "*.out.gz")), glob(os.path.join(data, "Gaussian", "basicGaussian03", "*.out")) + glob(os.path.join(data, "Gaussian", "basicGaussian03", "*.log")) + glob(os.path.join(data, "Gaussian", "basicGaussian09", "*.log")) + glob(os.path.join(data, "Gaussian", "Gaussian09", "*.gz")) + glob(os.path.join(data, "Gaussian", "Gaussian09", "*.zip")) + glob(os.path.join(data, "Gaussian", "Gaussian09", "*.bz2")) + glob(os.path.join(data, "Gaussian", "Gaussian03", "*.out")) + glob(os.path.join(data, "Gaussian", "Gaussian03", "*.bz2")) + glob(os.path.join(data, "Gaussian", "Gaussian03", "*.zip")) + glob(os.path.join(data, "Gaussian", "Gaussian03", "*.gz")) + glob(os.path.join(data, "Gaussian", "Gaussian98", "*.bz2")) + glob(os.path.join(data, "Gaussian", "Gaussian98", "*.gz")), glob(os.path.join(data, "Jaguar", "Jaguar4.2", "*.bz2")) + glob(os.path.join(data, "Jaguar", "Jaguar6.0", "*.bz2")) + glob(os.path.join(data, "Jaguar", "Jaguar6.5", "*.bz2")) + glob(os.path.join(data, "Jaguar", "Jaguar7.0", "*.bz2")) + glob(os.path.join(data, "Jaguar", "basicJaguar7.0", "*.out")), glob(os.path.join(data, "Molpro", "basicMolpro2006", "*.out")) + glob(os.path.join(data, "Molpro", "Molpro2006", "*.bz2")), glob(os.path.join(data, "ORCA", "basicORCA2.6", "*.out")) + glob(os.path.join(data, "ORCA", "basicORCA2.8", "*.out")) + glob(os.path.join(data, "ORCA", "basicORCA2.9", "*.out")) + glob(os.path.join(data, "ORCA", "ORCA2.8", "*.out")) + glob(os.path.join(data, "ORCA", "ORCA2.8", "*.out.gz")) + glob(os.path.join(data, "ORCA", "ORCA2.9", "*.out.gz")) ] # The regression test functions defined below should be named according to the path # of the logfile, with some characters changed according to normalisefilename(). def testADF_basicADF2004_01_dvb_sp_c_adfout(logfile): """Had homo[0] as 35, when it should be 34.""" assert logfile.data.homos[0] == 34 def testADF_ADF2004_01_Fe_ox3_final_out_gz(logfile): """Make sure HOMOS are correct.""" assert logfile.data.homos[0]==59 and logfile.data.homos[1]==54 def testGAMESS_basicGAMESS_US_water_ccd_out(logfile): """Keep parsing ccenergies correctly.""" assert len(logfile.data.ccenergies) == 1 assert abs(logfile.data.ccenergies[0] + 2074.22) < 0.01 def testGAMESS_basicGAMESS_US_water_ccsd_out(logfile): """Keep parsing ccenergies correctly""" assert len(logfile.data.ccenergies) == 1 assert abs(logfile.data.ccenergies[0] + 2074.24) < 0.01 def testGAMESS_basicGAMESS_US_water_ccsd_t__out(logfile): """Keep parsing ccenergies correctly.""" assert len(logfile.data.ccenergies) == 1 assert abs(logfile.data.ccenergies[0] + 2074.32) < 0.01 def testGAMESS_basicPCGAMESS_dvb_td_out(logfile): """Previously, etoscs was not extracted for this TD DFT calculation.""" assert len(logfile.data.etoscs) == 5 def testGAMESS_GAMESS_US_N2_UMP2_zip(logfile): """Check that the new format for GAMESS MP2 is parsed.""" assert hasattr(logfile.data, "mpenergies") assert len(logfile.data.mpenergies) == 1 assert abs(logfile.data.mpenergies[0] + 2975.97) < 0.01 def testGAMESS_GAMESS_US_N2_ROMP2_zip(logfile): """Check that the new format for GAMESS MP2 is parsed.""" assert hasattr(logfile.data, "mpenergies") assert len(logfile.data.mpenergies) == 1 assert abs(logfile.data.mpenergies[0] + 2975.97) < 0.01 def testGAMESS_GAMESS_US_open_shell_ccsd_test_log_gz(logfile): """Parse ccenergies from open shell CCSD calculations.""" assert hasattr(logfile.data, "ccenergies") assert len(logfile.data.ccenergies) == 1 assert abs(logfile.data.ccenergies[0] + 3501.50) < 0.01 def testGAMESS_GAMESS_US_paulo_h2o_mp2_zip(logfile): """Check that the new format for GAMESS MP2 is parsed.""" assert hasattr(logfile.data, "mpenergies") assert len(logfile.data.mpenergies) == 1 assert abs(logfile.data.mpenergies[0] + 2072.13) < 0.01 def testGAMESS_WinGAMESS_dvb_td_trplet_2007_03_24_r1_out_gz(logfile): """Do some basic checks for this old unit test that was failing. The unit tests are not run automatically on this old unit logfile, because we know the output has etsecs whose sum is way off. So, perform a subset of the basic assertions for GenericTDTesttrp. """ number = 5 assert len(logfile.data.etenergies) == number idx_lambdamax = [i for i, x in enumerate(logfile.data.etoscs) if x == max(logfile.data.etoscs)][0] assert abs(logfile.data.etenergies[idx_lambdamax] - 24500) < 100 assert len(logfile.data.etoscs) == number assert abs(max(logfile.data.etoscs) - 0.0) < 0.01 assert len(logfile.data.etsecs) == number def testGaussian_Gaussian09_Dahlgren_TS_zip(logfile): """Failed to parse ccenergies for a variety of reasons""" assert hasattr(logfile.data, "ccenergies") assert abs(logfile.data.ccenergies[0] - (-11819.96506609)) < 0.001 def testGaussian_basicGaussian03_water_ccd_log(logfile): """Ensure that ccenergies continues to be parsed correctly""" assert hasattr(logfile.data, "ccenergies") assert abs(logfile.data.ccenergies[0] - (-2041.32671705)) < 0.001 def testGaussian_basicGaussian03_water_ccsd_log(logfile): """Ensure that ccenergies continues to be parsed correctly""" assert hasattr(logfile.data, "ccenergies") assert abs(logfile.data.ccenergies[0] - (-2041.33503383)) < 0.001 def testGaussian_basicGaussian03_water_ccsd_t__log(logfile): """Ensure that ccenergies continues to be parsed correctly""" assert hasattr(logfile.data, "ccenergies") assert abs(logfile.data.ccenergies[0] - (-2041.3371232)) < 0.001 ##### ADD TESTS FOR THE OTHERS ###### def testGaussian_Gaussian09_dvb_lowdin_log_gz(logfile): """Check if both Mulliken and Lowdin charges are parsed.""" assert "mulliken" in logfile.data.atomcharges assert "lowdin" in logfile.data.atomcharges def testGaussian_basicGaussian03_dvb_gopt_out(logfile): """Example regression test for Gaussian/basicGaussian03/dvb_gopt.out Note: the name of the test must match the full path to the datafile exactly, except that all periods, hyphens, path separators and parentheses, which should be2 replaced by underscores. """ assert len(logfile.data.homos)==1 def testGaussian_basicGaussian09_dvb_raman_log(logfile): """Was not extracting vibdisps""" assert hasattr(logfile.data, "vibdisps") assert len(logfile.data.vibdisps) == 54 def testGaussian_basicGaussian03_dvb_raman_out(logfile): """Was extracting the "Depolar P" instead of the "Raman activity". Oops!""" assert logfile.data.vibramans[1] - 2.6872 < 0.0001 assert hasattr(logfile.data, "vibdisps") assert len(logfile.data.vibdisps) == 54 def testGaussian_basicGaussian03_dvb_un_sp_out(logfile): """ This file had no atomcoords at all at all, due to only having an Input Orientation section and no Standard Orientation. """ assert len(logfile.data.atomnos) == 20 assert logfile.data.atomcoords.shape == (1, 20, 3) def testGaussian_basicGaussian09_dvb_gopt_log(logfile): """Check that the atomnos is being parsed correctly.""" assert hasattr(logfile.data, "atomnos"), "Missing atomnos" assert len(logfile.data.atomnos) == logfile.data.natom == 20 def testGaussian_Gaussian98_C_bigmult_log_gz(logfile): """ This file failed first becuase it had a double digit multiplicity. Then it failed because it had no alpha virtual orbitals. """ assert logfile.data.charge == -3 assert logfile.data.mult == 10 assert logfile.data.homos[0] == 8 assert logfile.data.homos[1] == -1 # No occupied beta orbitals def testGaussian_Gaussian98_water_zmatrix_nosym_log_gz(logfile): """This file is missing natom. This file had no atomcoords as it did not contain either an "Input orientation" or "Standard orientation section". As a result it failed to parse. Fixed in r400. """ assert len(logfile.data.atomcoords)==1 assert logfile.data.natom == 3 def testGaussian_Gaussian03_AM1_SP_out_gz(logfile): """Previously, caused scfvalue parsing to fail.""" assert len(logfile.data.scfvalues[0])==12 def testGaussian_Gaussian03_anthracene_log_gz(logfile): """This file exposed a bug in extracting the vibsyms.""" assert len(logfile.data.vibsyms) == len(logfile.data.vibfreqs) def testGaussian_Gaussian03_chn1_log_gz(logfile): """ This file failed to parse, due to the use of 'pop=regular'. We have decided that mocoeffs should not be defined for such calculations. """ assert not hasattr(logfile.data, "mocoeffs") def testGaussian_Gaussian03_cyclopropenyl_rhf_g03_cut_log_bz2(logfile): """ Not using symmetry at all (option nosymm) means standard orientation is not printed. In this case inputcoords are copied by the parser, which up till now stored the last coordinates. """ assert len(logfile.data.atomcoords)==len(logfile.data.geovalues) def testGaussian_Gaussian03_DCV4T_C60_start_zip(logfile): """This is a test for a very large Gaussian file with > 99 atoms. The log file is too big, so we are just including the start. Previously, parsing failed in the pseudopotential section. """ assert len(logfile.data.coreelectrons) == 102 assert logfile.data.coreelectrons[101] == 2 def testGaussian_Gaussian03_dvb_gopt_symmfollow_log_bz2(logfile): """Non-standard treatment of symmetry. In this case the Standard orientation is also printed non-standard, which caused only the first coordinates to be read previously. """ assert len(logfile.data.atomcoords) == len(logfile.data.geovalues) def testGaussian_Gaussian03_mendes_zip(logfile): """Previously, failed to extract coreelectrons.""" centers = [9, 10, 11, 27] for i, x in enumerate(logfile.data.coreelectrons): if i in centers: assert x == 10 else: assert x == 0 def testGaussian_Gaussian03_Mo4OSibdt2_opt_log_bz2(logfile): """ This file had no atomcoords as it did not contain any "Input orientation" sections, only "Standard orientation". """ assert hasattr(logfile.data, "atomcoords") def testGaussian_Gaussian03_orbgs_log_bz2(logfile): """Check that the pseudopotential is being parsed correctly.""" assert hasattr(logfile.data, "coreelectrons"), "Missing coreelectrons" assert logfile.data.coreelectrons[0] == 28 assert logfile.data.coreelectrons[15] == 10 assert logfile.data.coreelectrons[20] == 10 assert logfile.data.coreelectrons[23] == 10 def testGaussian_Gaussian09_25DMF_HRANH_zip(logfile): """Check that the anharmonicities are being parsed correctly.""" assert hasattr(logfile.data, "vibanharms"), "Missing vibanharms" anharms = logfile.data.vibanharms N = len(logfile.data.vibfreqs) assert 39 == N == anharms.shape[0] == anharms.shape[1] assert abs(anharms[0][0] + 43.341) < 0.01 assert abs(anharms[N-1][N-1] + 36.481) < 0.01 def testGaussian_Gaussian09_534_out_zip(logfile): """Previously, caused etenergies parsing to fail.""" assert logfile.data.etsyms[0] == "Singlet-?Sym" assert logfile.data.etenergies[0] == 20920.55328 def testGaussian_Gaussian09_OPT_td_g09_zip(logfile): """Couldn't find etrotats as G09 has different output than G03.""" assert len(logfile.data.etrotats) == 10 assert logfile.data.etrotats[0] == -0.4568 def testGaussian_Gaussian09_OPT_td_zip(logfile): """Working fine - adding to ensure that CD is parsed correctly.""" assert len(logfile.data.etrotats) == 10 assert logfile.data.etrotats[0] == -0.4568 def testGaussian_Gaussian09_Ru2bpyen2_H2_freq3_log_bz2(logfile): """Here atomnos wans't added to the gaussian parser before.""" assert len(logfile.data.atomnos) == 69 def testORCA_ORCA2_8_co_cosmo_out_gz(logfile): """This is related to bug 3184890. The scfenergies were not being parsed correctly for this geometry optimization run, for two reasons. First, the printing of SCF total energies is different inside geometry optimization steps than for single point calculations, which also affects unit tests. However, this logfile uses a setting that causes an SCF run to terminate prematurely when a set maximum number of cycles is reached. In this case, the last energy reported should probably be used, and the number of values in scfenergies preserved. """ assert hasattr(logfile.data, "scfenergies") and len(logfile.data.scfenergies) == 4 def testORCA_ORCA2_9_job_out_gz(logfile): """First output file and request to parse atomic spin densities. Make sure that the sum of such densities is one in this case (or reasonaby close), but remember that this attribute is a dictionary, so we must iterate. """ assert all([abs(sum(v)-1.0) < 0.0001 for k,v in logfile.data.atomspins.iteritems()]) # These regression tests are for logfiles that are not to be parsed # for some reason, and the function should start with 'testnoparse'. def testnoparseGaussian_Gaussian09_coeffs_zip(filename): """This is a test for a Gaussian file with more than 999 basis functions. The log file is too big, so we are just including a section. Before parsing, we set some attributes of the parser so that it all goes smoothly. """ d = Gaussian(filename) d.logger.setLevel(logging.ERROR) d.nmo = 5 d.nbasis = 1128 logfile = d.parse() assert logfile.data.mocoeffs[0].shape == (5, 1128) assert logfile.data.aonames[-1] == "Ga71_19D-2" assert logfile.data.aonames[0] == "Mn1_1S" def flatten(seq): """Converts a list of lists [of lists] to a single flattened list. Taken from the web. """ res = [] for item in seq: if (isinstance(item, (tuple, list))): res.extend(flatten(item)) else: res.append(item) return res def normalisefilename(filename): """Replace all non-alphanumeric symbols by underscores. >>> import regression >>> for x in [ "Gaussian_Gaussian03_Mo4OSibdt2-opt.log" ]: ... print regression.normalisefilename(x) ... Gaussian_Gaussian03_Mo4OSibdt2_opt_log """ ans = [] for y in filename: x = y.lower() if (x >= 'a' and x <= 'z') or (x >= '0' and x <='9'): ans.append(y) else: ans.append("_") return "".join(ans) def make_regression_from_old_unittest(filename, module_name, test_name): """Return a regression test function from an old unit test logfile. When using this, take precaution to ensure that test_name is a valid unit test class within module_name. """ def old_unit_test(logfile): test_class = getattr(__import__(module_name), test_name) test_class.logfile = logfile test_class.data = logfile.data devnull = open(os.devnull, 'w') return unittest.TextTestRunner(stream=devnull).run(unittest.makeSuite(test_class)) return old_unit_test def main(which=[], traceback=False): # Print a warning if you haven't downloaded all of the regression test files, # or an error if not all of the regression test files are included in filenames. regfile = open(os.path.join("..", "data", "regressionfiles.txt"), "r") regfilenames = [os.sep.join(x.strip().split("/")) for x in regfile.readlines()] regfile.close() missing = 0 for x in regfilenames: if not os.path.isfile(os.path.join("..", "data", x)): missing += 1 elif os.path.join("..", "data", x) not in flatten(filenames): print "\nERROR: The regression file %s is present, but not included in " \ "the 'filenames' variable.\n\nPlease add a new glob statement." % x sys.exit(1) if missing > 0: print "\nWARNING: You are missing %d regression file(s).\n" \ " Run wget.sh in the ../data directory to update.\n" % missing try: raw_input("(Press ENTER to continue or CTRL+C to exit)") except KeyboardInterrupt: print "\n" sys.exit(0) # When a unit test is removed or replaced by a newer version, the old logfile # typically becomes a regression, and normally we still want to run the unit test # within the regression suite. To this end, add the logfile location to a list # called 'old_tests' in the appropriate unit test class, in which case the # following code will find it and create the becessary regression test function. for mod in test_modules: mod_name = "test" + mod tests = inspect.getmembers(__import__(mod_name), inspect.isclass) tests = [tc for tc in tests if tc[0][-4:] == "Test"] for test_name, test_class in tests: for old in getattr(test_class, "old_tests", []): funcname = "test" + normalisefilename(old) func = make_regression_from_old_unittest(old, mod_name, test_name) globals()[funcname] = func failures = errors = total = 0 for iname, name in enumerate(parsers): # Continue to next iteration if we are limiting the regression and the current # name was not explicitely chosen (that is, passed as an argument). if len(which) > 0 and not name in which: continue; print "Are the %s files ccopened and parsed correctly?" % name current_filenames = filenames[iname] current_filenames.sort() for fname in current_filenames: total += 1 print " %s..." % fname, # Check if there is a test (needs to be an appropriately named function). # If not, there can also be a test that does not assume the file is # correctly parsed (for fragments, for example), and these test need # to be additionaly prepended with 'testnoparse'. test_this = test_noparse = False fname_norm = normalisefilename("_".join(fname.split(os.sep)[2:])) funcname = "test" + fname_norm test_this = funcname in globals() funcname_noparse = "testnoparse" + fname_norm test_noparse = not test_this and funcname_noparse in globals() if not test_noparse: try: logfile = ccopen(fname) except: errors += 1 print "ccopen error" else: if type(logfile) == type(dummyfiles[iname]): try: logfile.logger.setLevel(logging.ERROR) logfile.data = logfile.parse() except KeyboardInterrupt: sys.exit(1) except: print "parse error" errors += 1 else: if test_this: try: res = eval(funcname)(logfile) if res and len(res.failures) > 0: failures += len(res.failures) print "%i test(s) failed" % len(res.failures) if traceback: for f in res.failures: print "Failure for", f[0] print f[1] continue except AssertionError: print "test failed" failures += 1 else: print "parsed and tested" else: print "parsed" else: print "ccopen failed" failures += 1 else: try: eval(funcname_noparse)(filename) except AssertionError: print "test failed" failures += 1 except: print "parse error" errors += 1 else: print "test passed" print print "Total: %d Failed: %d Errors: %d" % (total, failures, errors) if not traceback and failures + errors > 0: print "\nFor more information on failures/errors, add 'traceback' as argument." if __name__=="__main__": # If 'test' is passed as the first argument, do a doctest on this module. # Otherwise, any arguments are used to limit the test to the packages/parsers # passed as arguments. Not arguments implies all parsers. if len(sys.argv) == 2 and sys.argv[1] == "test": import doctest doctest.testmod() else: traceback = "traceback" in sys.argv or "tb" in sys.argv main(sys.argv[1:], traceback) cclib-1.1/test/testvib.py0000664000175000017500000001172012106006154015352 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1005 $" import bettertest class GenericIRTest(bettertest.TestCase): """Generic vibrational frequency unittest.""" def testvibdisps(self): """Are the dimensions of vibdisps consistent with 3N-6 x N x 3""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(self.data.vibdisps.shape, (numvib, len(self.data.atomnos), 3)) def testlengths(self): """Are the lengths of vibfreqs and vibirs correct?""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(len(self.data.vibfreqs), numvib) self.assertEqual(len(self.data.vibirs), numvib) def testfreqval(self): """Is the highest freq value 3630 +/- 200 cm-1?""" self.assertInside(self.data.vibfreqs[-1], 3630, 200) def testirintens(self): """Is the maximum IR intensity 100 +/- 10 km mol-1?""" self.assertInside(max(self.data.vibirs), 100, 10) class GenericIRimgTest(bettertest.TestCase): """Generic imaginary vibrational frequency unittest.""" def testvibdisps(self): """Are the dimensions of vibdisps consistent with 3N-6 x N x 3""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(self.data.vibdisps.shape, (numvib, len(self.data.atomnos), 3)) def testlengths(self): """Are the lengths of vibfreqs and vibirs correct?""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(len(self.data.vibfreqs), numvib) self.assertEqual(len(self.data.vibirs), numvib) def testfreqval(self): """Is the lowest freq value negative?""" self.assertTrue(self.data.vibfreqs[0] < 0) ## def testmaxvibdisps(self): ## """What is the maximum value of displacement for a H vs a C?""" ## Cvibdisps = compress(self.data.atomnos==6, self.data.vibdisps, 1) ## Hvibdisps = compress(self.data.atomnos==1, self.data.vibdisps, 1) ## self.assertEqual(max(abs(Cvibdisps).flat), 1.0) class ADFIRTest(GenericIRTest): """ADF vibrational frequency unittest.""" class GamessUKIRTest(GenericIRTest): """GAMeSS-UK vibrational frequency unittest.""" class GamessUSIRTest(GenericIRTest): """GAMESS-US vibrational frequency unittest.""" class GaussianIRTest(GenericIRTest): """Gaussian vibrational frequency unittest.""" def testvibsyms(self): """Is the length of vibsyms correct?""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(len(self.data.vibsyms), numvib) class JaguarIRTest(GenericIRTest): """Jaguar vibrational frequency unittest.""" def testvibsyms(self): """Is the length of vibsyms correct?""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(len(self.data.vibsyms), numvib) class MolproIRTest(GenericIRTest): """Molpro vibrational frequency unittest.""" class OrcaIRTest(GenericIRTest): """ORCA vibrational frequency unittest.""" class PCGamessIRTest(GenericIRTest): """PC-GAMESS vibrational frequency unittest.""" def testirintens(self): """Is the maximum IR intensity 135 +/- 5 km mol-1?""" self.assertInside(max(self.data.vibirs), 135, 5) class GenericRamanTest(bettertest.TestCase): """Generic Raman unittest.""" def testlengths(self): """Is the length of vibramans correct?""" numvib = 3*len(self.data.atomnos) - 6 self.assertEqual(len(self.data.vibramans), numvib) def testramanintens(self): """Is the maximum Raman intensity 575 +/- 5 A**4/amu?""" self.assertInside(max(self.data.vibramans), 575, 5) class GamessUKRamanTest(GenericRamanTest): """GAMESS-UK Raman unittest.""" class GaussianRamanTest(GenericRamanTest): """Gaussian Raman unittest.""" def testramanintens(self): """Is the maximum Raman intensity 1066 +/- 5 A**4/amu?""" self.assertInside(max(self.data.vibramans), 1066, 5) class MolproRamanTest(GenericRamanTest): """Molpro Raman unittest.""" class OrcaRamanTest(GenericRamanTest): """ORCA Raman unittest.""" class PCGamessRamanTest(GenericRamanTest): """PC-GAMESS Raman unittest.""" class GamessUSIRimgTest(GenericIRimgTest): """GAMESS-US imaginary vibrational frequency unittest.""" if __name__=="__main__": from testall import testall testall(modules=["vib"]) cclib-1.1/test/testcda.py0000664000175000017500000000447112106006154015326 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import os import logging import unittest # If numpy is not installed, try to import Numeric instead. try: import numpy except ImportError: import Numeric as numpy from testall import getfile from cclib.method import CDA from cclib.parser import Gaussian def main(log=True): data1, logfile1 = getfile(Gaussian, "CDA", "BH3CO-sp.log") data2, logfile2 = getfile(Gaussian, "CDA", "BH3.log") data3, logfile3 = getfile(Gaussian, "CDA", "CO.log") fa = CDA(data1) if not log: fa.logger.setLevel(logging.ERROR) fa.calculate([data2, data3]) return fa def printResults(): fa = main() print " d b r" print "---------------------------" spin = 0 for i in range(len(fa.donations[0])): print "%2i: %7.3f %7.3f %7.3f"%(i,fa.donations[spin][i], fa.bdonations[spin][i], \ fa.repulsions[spin][i]) print "---------------------------" print "T: %7.3f %7.3f %7.3f"%(reduce(numpy.add, fa.donations[0]), \ reduce(numpy.add, fa.bdonations[0]), reduce(numpy.add, fa.repulsions[0])) print "\n\n" class CDATest(unittest.TestCase): def runTest(self): """Testing CDA results against Frenking's code""" fa = main(log=False) donation = reduce(numpy.add, fa.donations[0]) bdonation = reduce(numpy.add, fa.bdonations[0]) repulsion = reduce(numpy.add, fa.repulsions[0]) self.assertAlmostEqual(donation, 0.181, 3) self.assertAlmostEqual(bdonation, 0.471, 3) self.assertAlmostEqual(repulsion, -0.334, 3) tests = [CDATest] if __name__ == "__main__": printResults() unittest.TextTestRunner(verbosity=2).run(unittest.makeSuite(CDATest)) cclib-1.1/test/__init__.py0000664000175000017500000000105212106006154015426 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 959 $" # Convenience methods. from testall import testall cclib-1.1/test/testGeoOpt.py0000664000175000017500000002606112106006154015773 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1012 $" import math import numpy import bettertest import testSP class GenericGeoOptTest(bettertest.TestCase): """Geometry optimization unittest.""" # In STO-3G, H has 1, C has 3. nbasisdict = {1:1, 6:5} # Some programs print surplus atom coordinates by default. extracoords = 0 # Some programs do surplus SCF cycles by default. extrascfs = 0 # Approximate B3LYP energy of dvb after SCF in STO-3G. b3lyp_energy = -10365 def testnatom(self): """Is the number of atoms equal to 20?""" self.assertEquals(self.data.natom, 20) def testatomnos(self): """Are the atomnos correct?""" # This will work only for numpy #self.assertEquals(self.data.atomnos.dtype.char, 'i') atomnos_types = [numpy.issubdtype(atomno,int) for atomno in self.data.atomnos] self.failUnless(numpy.alltrue(atomnos_types)) self.assertEquals(self.data.atomnos.shape, (20,) ) count_C = sum(self.data.atomnos == 6) count_H = sum(self.data.atomnos == 1) self.assertEquals(count_C + count_H, 20) def testatomcharges(self): """Are all atomcharges consistent with natom and do they sum to zero?""" for type,charges in self.data.atomcharges.iteritems(): self.assertEquals(self.data.natom, len(charges)) self.assertInside(sum(charges), 0, 0.001) def testatomcoords(self): """Are atomcoords consistent with natom and Angstroms?""" natom = len(self.data.atomcoords[0]) ref = self.data.natom msg = "natom is %d but len(atomcoords[0]) is %d" % (ref, natom) self.assertEquals(natom, ref, msg) # Find the minimum distance between two C atoms. mindist = 999 for i in range(self.data.natom-1): if self.data.atomnos[i]==6: for j in range(i+1,self.data.natom): if self.data.atomnos[j]==6: # Find the distance in the final iteration final_x = self.data.atomcoords[-1][i] final_y = self.data.atomcoords[-1][j] dist = math.sqrt(sum((final_x - final_y)**2)) mindist = min(mindist,dist) self.assert_(abs(mindist-1.34)<0.03,"Mindist is %f (not 1.34)" % mindist) def testcharge_and_mult(self): """Are the charge and multiplicity correct?""" self.assertEquals(self.data.charge, 0) self.assertEquals(self.data.mult, 1) def testnbasis(self): """Is the number of basis set functions correct?""" count = sum([self.nbasisdict[n] for n in self.data.atomnos]) self.assertEquals(self.data.nbasis, count) def testatombasis(self): """Are the indices in atombasis the right amount and unique?""" all = [] for i,atom in enumerate(self.data.atombasis): self.assertEquals(len(atom), self.nbasisdict[self.data.atomnos[i]]) all += atom # Test if there are as many indices as atomic orbitals. self.assertEquals(len(all), self.data.nbasis) # Check if all are different (every orbital indexed once). self.assertEquals(len(set(all)), len(all)) def testcoreelectrons(self): """Are the coreelectrons all 0?""" ans = numpy.zeros(self.data.natom, 'i') self.assertArrayEquals(self.data.coreelectrons, ans) def testnormalisesym(self): """Did this subclass overwrite normalisesym?""" self.assertNotEquals(self.logfile.normalisesym("A"),"ERROR: This should be overwritten by this subclass") def testsymlabels(self): """Are all the symmetry labels either Ag/u or Bg/u?""" sumwronglabels = sum([x not in ['Ag','Bu','Au','Bg'] for x in self.data.mosyms[0]]) self.assertEquals(sumwronglabels,0) def testhomos(self): """Is the index of the HOMO equal to 34?""" ref = numpy.array([34], "i") msg = "%s != array([34], 'i')" % numpy.array_repr(self.data.homos) self.assertArrayEquals(self.data.homos, ref, msg) def testscfvaluetype(self): """Are scfvalues and its elements the right type?""" self.assertEquals(type(self.data.scfvalues),type([])) self.assertEquals(type(self.data.scfvalues[0]),type(numpy.array([]))) def testscfenergy(self): """Is the SCF energy within 40eV of target?""" scf = self.data.scfenergies[-1] ref = self.b3lyp_energy msg = "Final scf energy: %f not %i +- 40eV" %(scf, ref) self.assertInside(scf, ref, 40, msg) def testscfenergydim(self): """Is the number of SCF energies consistent with atomcoords?""" count_scfenergies = self.data.scfenergies.shape[0] - self.extrascfs count_atomcoords = self.data.atomcoords.shape[0] - self.extracoords self.assertEquals(count_scfenergies, count_atomcoords) def testscftargetdim(self): """Do the scf targets have the right dimensions?""" dim_scftargets = self.data.scftargets.shape dim_scfvalues = (len(self.data.scfvalues),len(self.data.scfvalues[0][0])) self.assertEquals(dim_scftargets, dim_scfvalues) def testlengthmoenergies(self): """Is the number of evalues equal to nmo?""" self.assertEquals(len(self.data.moenergies[0]), self.data.nmo) def testtypemoenergies(self): """Is moenergies a list containing one numpy array?""" self.assertEquals(type(self.data.moenergies), type([])) self.assertEquals(type(self.data.moenergies[0]), type(numpy.array([]))) def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis?""" self.assertEquals(type(self.data.mocoeffs), type([])) self.assertEquals(len(self.data.mocoeffs), 1) self.assertEquals(self.data.mocoeffs[0].shape, (self.data.nmo, self.data.nbasis)) def testgeovalues_atomcoords(self): """Are atomcoords consistent with geovalues?""" count_geovalues = len(self.data.geovalues) count_coords = len(self.data.atomcoords) - self.extracoords msg = "len(atomcoords) is %d but len(geovalues) is %d" % (count_coords, count_geovalues) self.assertEquals(count_geovalues, count_coords, msg) def testgeovalues_scfvalues(self): """Are scfvalues consistent with geovalues?""" count_scfvalues = len(self.data.scfvalues) - self.extrascfs count_geovalues = len(self.data.geovalues) self.assertEquals(count_scfvalues, count_geovalues) def testgeotargets(self): """Do the geo targets have the right dimensions?""" dim_geotargets = self.data.geotargets.shape dim_geovalues = (len(self.data.geovalues[0]), ) self.assertEquals(dim_geotargets, dim_geovalues) class ADFGeoOptTest(GenericGeoOptTest): """ADF geometry optimization unittest.""" extracoords = 1 extrascfs = 1 # ADF parser does not extract atombasis. def testatombasis(self): """Are the indices in atombasis the right amount and unique? PASS""" self.assertEquals(1, 1) def testscfenergy(self): """Is the SCF energy within 1eV of -140eV?""" scf = self.data.scfenergies[-1] ref = -140 msg = "Final scf energy: %f not -140+-1eV" % scf self.assertInside(scf, ref, 1, msg) class GamessUKGeoOptTest(GenericGeoOptTest): """GAMESS-UK geometry optimization unittest.""" def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x (homo+5) x nbasis?""" self.assertEquals(type(self.data.mocoeffs), type([])) self.assertEquals(len(self.data.mocoeffs), 1) self.assertEquals(self.data.mocoeffs[0].shape, (self.data.homos[0]+1+5, self.data.nbasis)) class GamessUSGeoOptTest(GenericGeoOptTest): """GAMESS-US geometry optimization unittest.""" old_tests = ["GAMESS/GAMESS-US/dvb_gopt_a_2006.02.22.r2.out.gz"] class GaussianGeoOptTest(GenericGeoOptTest): """Gaussian geometry optimization unittest.""" # Data file does not contain enough information. Can we make a new one? def testatombasis(self): """Are the indices in atombasis the right amount and unique? PASS""" self.assertEquals(1, 1) # Data file does not contain enough information. Can we make a new one? def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis? PASS""" self.assertEquals(1, 1) def testgrads(self): """Do the grads have the right dimensions?""" self.assertEquals(self.data.grads.shape,(len(self.data.geovalues),self.data.natom,3)) class JaguarGeoOptTest(GenericGeoOptTest): """Jaguar geometry optimization unittest.""" # Data file does not contain enough information. Can we make a new one? def testatombasis(self): """Are the indices in atombasis the right amount and unique? PASS""" self.assertEquals(1, 1) # Data file does not contain enough information. Can we make a new one? def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis? PASS""" self.assertEquals(1, 1) class MolproGeoOptTest(GenericGeoOptTest): """Molpro geometry optimization unittest.""" # Note that these extra coordianates and energies will be available only # if the appropriate output is parsed, and Molpro often saves the initial # SCF run and subsequent geometry optimization to separate files, which # both need to be given to the cclib parser (as a list). extracoords = 1 extrascfs = 2 def testsymlabels(self): """Are all the symmetry labels either Ag/u or Bg/u? PASS""" self.assertEquals(1,1) class OrcaGeoOptTest(GenericGeoOptTest): """ORCA geometry optimization unittest.""" extracoords = 1 extrascfs = 1 # This was run in 3-21G; H has 2, C has 9. nbasisdict = {1:2, 6:9} # Approximate B3LYP energy of dvb after SCF in 3-21G. b3lyp_energy = -10470 # ORCA has no support for symmetry yet. def testsymlabels(self): """Are all the symmetry labels either Ag/u or Bg/u? PASS""" self.assertEquals(1,1) class PCGamessGeoOptTest(GenericGeoOptTest): """PC-GAMESS geometry optimization unittest.""" if __name__=="__main__": from testall import testall testall(modules=["GeoOpt"]) cclib-1.1/test/testTDun.py0000664000175000017500000000357512106006154015455 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 961 $" import numpy import bettertest class GenericTDunTest(bettertest.TestCase): """Time-dependent HF/DFT unittest for unrestricted case.""" def testenergiesnumber(self): """Is the length of etenergies correct?""" self.assertEqual(len(self.data.etenergies), self.number) def testoscsnumber(self): """Is the length of eotscs correct?""" self.assertEqual(len(self.data.etoscs), self.number) def testrotatsnumber(self): """Is the length of etrotats correct?""" self.assertEqual(len(self.data.etrotats), self.number) def testsecsnumber(self): """Is the length of etsecs correct?""" self.assertEqual(len(self.data.etsecs), self.number) def testsymsnumber(self): """Is the length of etsyms correct?""" self.assertEqual(len(self.data.etsyms), self.number) class GaussianTDDFTunTest(GenericTDunTest): """Gaussian time-dependent HF/DFT unittest.""" number = 24 def testsyms(self): """Is etsyms populated by singlets and triplets 50/50?""" singlets = [sym for sym in self.data.etsyms if "Singlet" in sym] triplets = [sym for sym in self.data.etsyms if "Triplet" in sym] self.assertEqual(len(singlets), self.number/2) self.assertEqual(len(triplets), self.number/2) if __name__=="__main__": from testall import testall testall(modules=["TDun"]) cclib-1.1/test/testSP.py0000664000175000017500000002112012106006154015107 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1012 $" import numpy import bettertest class GenericSPTest(bettertest.TestCase): """Restricted single point unittest.""" # In STO-3G, H has 1, C has 3. nbasisdict = {1:1, 6:5} # Approximate B3LYP energy of dvb after SCF in STO-3G. b3lyp_energy = -10365 def testnatom(self): """Is the number of atoms equal to 20?""" self.assertEquals(self.data.natom, 20) def testatomnos(self): """Are the atomnos correct?""" self.failUnless(numpy.alltrue([numpy.issubdtype(atomno,int) for atomno in self.data.atomnos])) # This will work only for numpy #self.assertEquals(self.data.atomnos.dtype.char, 'i') self.assertEquals(self.data.atomnos.shape, (20,) ) self.assertEquals(sum(self.data.atomnos==6) + sum(self.data.atomnos==1), 20) def testatomcharges(self): """Are all atomcharges consistent with natom and do they sum to zero?""" for type,charges in self.data.atomcharges.iteritems(): self.assertEquals(len(charges),self.data.natom) self.assertInside(sum(charges), 0.0, 0.001) def testatomcoords(self): """Are the dimensions of atomcoords 1 x natom x 3?""" self.assertEquals(self.data.atomcoords.shape,(1,self.data.natom,3)) def testcharge_and_mult(self): """Are the charge and multiplicity correct?""" self.assertEquals(self.data.charge, 0) self.assertEquals(self.data.mult, 1) def testnbasis(self): """Is the number of basis set functions correct?""" count = sum([self.nbasisdict[n] for n in self.data.atomnos]) self.assertEquals(self.data.nbasis, count) def testatombasis(self): """Are the indices in atombasis the right amount and unique?""" all = [] for i,atom in enumerate(self.data.atombasis): self.assertEquals(len(atom), self.nbasisdict[self.data.atomnos[i]]) all += atom # Test if there are as many indices as atomic orbitals. self.assertEquals(len(all), self.data.nbasis) # Check if all are different (every orbital indexed once). self.assertEquals(len(set(all)), len(all)) def testcoreelectrons(self): """Are the coreelectrons all 0?""" ans = numpy.zeros(self.data.natom, 'i') self.assertArrayEquals(self.data.coreelectrons, ans) def testnormalisesym(self): """Did this subclass overwrite normalisesym?""" self.assertNotEquals(self.logfile.normalisesym("A"),"ERROR: This should be overwritten by this subclass") def testsymlabels(self): """Are all the symmetry labels either Ag/u or Bg/u?""" sumwronglabels = sum([x not in ['Ag','Bu','Au','Bg'] for x in self.data.mosyms[0]]) self.assertEquals(sumwronglabels,0) def testhomos(self): """Is the index of the HOMO equal to 34?""" self.assertArrayEquals(self.data.homos, numpy.array([34],"i"),"%s != array([34],'i')" % numpy.array_repr(self.data.homos)) def testscfvaluetype(self): """Are scfvalues and its elements the right type??""" self.assertEquals(type(self.data.scfvalues),type([])) self.assertEquals(type(self.data.scfvalues[0]),type(numpy.array([]))) def testscfenergy(self): """Is the SCF energy within 40eV of target?""" self.assertInside(self.data.scfenergies[-1], self.b3lyp_energy, 40, "Final scf energy: %f not %i +- 40eV" %(self.data.scfenergies[-1], self.b3lyp_energy)) def testscftargetdim(self): """Do the scf targets have the right dimensions?""" self.assertEquals(self.data.scftargets.shape,(len(self.data.scfvalues),len(self.data.scfvalues[0][0]))) def testlengthmoenergies(self): """Is the number of evalues equal to nmo?""" self.assertEquals(len(self.data.moenergies[0]), self.data.nmo) def testtypemoenergies(self): """Is moenergies a list containing one numpy array?""" self.assertEquals(type(self.data.moenergies), type([])) self.assertEquals(type(self.data.moenergies[0]), type(numpy.array([]))) def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis?""" self.assertEquals(type(self.data.mocoeffs), type([])) self.assertEquals(len(self.data.mocoeffs), 1) self.assertEquals(self.data.mocoeffs[0].shape, (self.data.nmo, self.data.nbasis)) def testdimaooverlaps(self): """Are the dims of the overlap matrix consistent with nbasis?""" # ADF has the attribute fooverlaps instead of aooverlaps. if not hasattr(self.data, "aooverlaps") and hasattr(self.data, "fooverlaps"): self.data.aooverlaps = self.data.fooverlaps self.assertEquals(self.data.aooverlaps.shape,(self.data.nbasis,self.data.nbasis)) def testaooverlaps(self): """Are the first row and colm of the overlap matrix identical?""" # ADF has the attribute fooverlaps instead of aooverlaps. if not hasattr(self.data, "aooverlaps") and hasattr(self.data, "fooverlaps"): self.data.aooverlaps = self.data.fooverlaps self.assertEquals(sum(self.data.aooverlaps[0,:] - self.data.aooverlaps[:,0]), 0) class ADFSPTest(GenericSPTest): """ADF restricted single point unittest.""" # ADF parser does not extract atombasis. def testatombasis(self): """Are the indices in atombasis the right amount and unique? PASS""" self.assertEquals(1, 1) def testscfenergy(self): """Is the SCF energy within 1eV of -140eV?""" self.assertInside(self.data.scfenergies[-1],-140,1,"Final scf energy: %f not -140+-1eV" % self.data.scfenergies[-1]) class GamessUKSPTest(GenericSPTest): """GAMESS-UK restricted single point unittest.""" class GamessUSSPTest(GenericSPTest): """GAMESS-US restricted single point unittest.""" old_tests = ["GAMESS/GAMESS-US/dvb_sp_2006.02.22.r2.out.gz"] class GaussianSPTest(GenericSPTest): """Gaussian restricted single point unittest.""" # Molecular mass of DVB in mD. molecularmass = 130078.25 def testatommasses(self): """Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)?""" mm = 1000*sum(self.data.atommasses) self.assertInside(mm, 130078.25, 0.1, "Molecule mass: %f not 130078 +- 0.1mD" %mm) class JaguarSPTest(GenericSPTest): """Jaguar restricted single point unittest.""" # Data file does not contain enough information. Can we make a new one? def testatombasis(self): """Are the indices in atombasis the right amount and unique? PASS""" self.assertEquals(1, 1) # Jaguar prints only 10 virtual MOs by default. Can we re-run with full output? def testlengthmoenergies(self): """Is the number of evalues equal to the number of occ. MOs + 10?""" self.assertEquals(len(self.data.moenergies[0]), self.data.homos[0]+11) # Data file does not contain enough information. Can we make a new one? def testdimmocoeffs(self): """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis? PASS""" self.assertEquals(1, 1) class MolproSPTest(GenericSPTest): """Molpro restricted single point unittest.""" def testsymlabels(self): """Are all the symmetry labels either Ag/u or Bg/u? PASS""" self.assertEquals(1,1) class OrcaSPTest(GenericSPTest): """ORCA restricted single point unittest.""" # This was run in 3-21G; H has 2, C has 9. nbasisdict = {1:2, 6:9} # Approximate B3LYP energy of dvb after SCF in 3-21G. b3lyp_energy = -10470 # ORCA has no support for symmetry yet. def testsymlabels(self): """Are all the symmetry labels either Ag/u or Bg/u? PASS""" self.assertEquals(1,1) class PCGamessSPTest(GenericSPTest): """PC-GAMESS restricted single point unittest.""" if __name__=="__main__": from testall import testall testall(modules=["SP"]) cclib-1.1/test/bettertest.py0000664000175000017500000000625612106006154016067 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1008 $" import unittest import numpy from cclib.parser import ADF, GAMESS, GAMESSUK, Gaussian, Jaguar, Molpro class TestCase(unittest.TestCase): """Create a class with extra 'asserts' for testing numerical data, and a special run() method for loading cclib test files on run-time. It is not possible to test equality of numpy arrays using assertEquals(). Instead, use assertArrayEquals() as defined below. For the original solution see: http://mail.python.org/pipermail/python-list/2005-November/311235.html Also, for testing near equality of floats use assertInside. (Taken from Python Cookbook 2nd Ed. Recipe 8.11) """ def assertInside(self, first, second, error, msg=None): """Fail if the second number isn't within a certain error of the first.""" if not (second-error) < first < (second+error): raise self.failureException, (msg or '%r != %r (+-%r)' % (first,second,error)) def assertArrayEquals(self, first, second, msg=None): """Fails unless two numpy arrays are identical.""" errormsg = None if not first.shape == second.shape: errormsg = "Shapes are different: %s != %s" % (first.shape, second.shape) # If NumPy was not imported, assume Numeric was. try: type1 = first.dtype type2 = second.dtype except: type1 = first.typecode() type2 = second.typecode() if not type1 == type2: errormsg = "Array types are different: %s != %s" % (type1, type2) if not numpy.alltrue(first == second): errormsg = "Not equal: %s != %s" % (first, second) if errormsg: raise self.failureException, (msg or errormsg) def run(self, result=None): """Custom run method for cclib.""" # Skip the actuall call to run() if we want to skip the test, # for any reason (feature not implemented, etc.). # Still, increment the total, and append to a new "skipped" attribute. # In Python 2.4, the document string is in _TestCase__testMethodDoc. # In Python 2.5, the document string is in _testMethodDoc. try: doc = self._testMethodDoc except AttributeError: doc = self._TestCase__testMethodDoc if "PASS" in doc: result.stream.writeln(doc) result.testsRun += 1 if not hasattr(result, "skipped"): result.skipped = [] result.skipped.append(doc) return # If test not skipped, run the test now. unittest.TestCase.run(self, result=result) cclib-1.1/test/methods.py0000664000175000017500000000247512106006154015344 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Rev: 960 $" import sys import unittest testmodules = ['testpopulation', 'testcda'] def importname(modulename, name): """Import from a module whose name is determined at runtime. (Python Cookbook 2nd ed.) """ module = __import__(modulename, globals(), locals(), [name]) if not module: raise ImportError return getattr(module, name) if __name__=="__main__": fullsuite = unittest.TestSuite() for testmodule in testmodules: try: tests = importname(testmodule, "tests") for test in tests: test = unittest.TestLoader().loadTestsFromTestCase(test) fullsuite.addTest(test) except ImportError: print "%s failed!" % testmodule unittest.TextTestRunner(verbosity=2).run(fullsuite) cclib-1.1/test/testCI.py0000664000175000017500000001346212106006154015072 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import numpy import bettertest class GenericCITest(bettertest.TestCase): """CI unittest.""" def testnumberofstates(self): """ Are there nstate elements in etenergies/etsecs/etsyms/etoscs?""" self.assertEqual(len(self.data.etenergies), self.nstates) self.assertEqual(len(self.data.etsecs), self.nstates) self.assertEqual(len(self.data.etsyms), self.nstates) self.assertEqual(len(self.data.etoscs), self.nstates) def testetenergies(self): """ Are transition energies positive and rising?""" self.failUnless(numpy.alltrue(self.data.etenergies > 0.0)) changes = self.data.etenergies[1:] - self.data.etenergies[:-1] self.failUnless(numpy.alltrue(changes > 0.0)) class GenericCISTest(GenericCITest): """CIS unittest.""" class GenericCISWaterTest(GenericCISTest): """CIS(RHF)/STO-3G water unittest.""" # First four singlet/triplet state excitation energies [cm-1]. # Based on output in GAMESS test. etenergies0 = numpy.array([98614.56, 114906.59, 127948.12, 146480.64]) etenergies1 = numpy.array([82085.34, 98999.11, 104077.89, 113978.37]) # First four singlet/triplet state excitation orbitals and coefficients. # Tuples: (from MO, to MO, coefficient) - don't need spin indices. # Based on output in GAMESS test (using the "dets" algorithm). # Note that only coefficients larger than 0.1 are included here, as # the Gaussian test does not contain smaller ones. # The simple example of water should yield the same first 4 states in all programs. # Note that the GAMESS test "water_cis_dets" calculates also triplet states, # but the resulting transition dipoles and oscillator strengths are not correct # and this file is not tested here (although it probably should be). etsecs0 = [ [(4, 5, -1.0)], [(4, 6, -1.0)], [(3, 5, 0.96689)], [(2, 5, 0.4407), (3, 6, 0.89770)] ] etsecs1 = [ [(4, 5, 1.0)], [(2, 6, -0.231), (3, 5, -0.9676)], [(4, 6, 1.0)], [(2, 5, -0.536), (3, 6, -0.843)] ] def testetenergiesvalues(self): """ Are etenergies within 50cm-1 of the correct values?""" indices0 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "S"] indices1 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "T"] singlets = [self.data.etenergies[i] for i in indices0] triplets = [self.data.etenergies[i] for i in indices1] # All programs do singlets. singletdiff = singlets[:4] - self.etenergies0 self.failUnless(numpy.alltrue(singletdiff < 50)) # Not all programs do triplets (i.e. Jaguar). if len(triplets) >= 4: tripletdiff = triplets[:4] - self.etenergies1 self.failUnless(numpy.alltrue(tripletdiff < 50)) def testsecs(self): """Is the sum of etsecs close to 1?""" etsec = self.data.etsecs[2] # Pick one with several contributors sumofsec = sum([z*z for (x, y, z) in etsec]) self.assertInside(sumofsec, 1.0, 0.02) def testetsecsvalues(self): """ Are etsecs correct and coefficients within 0.0005 of the correct values?""" indices0 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "S"] indices1 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "T"] singlets = [self.data.etsecs[i] for i in indices0] triplets = [self.data.etsecs[i] for i in indices1] # All programs do singlets. for i in range(4): for exc in self.etsecs0[i]: found = False for s in singlets[i]: if s[0][0] == exc[0] and s[1][0] == exc[1]: found = True self.assertInside(abs(s[2]), abs(exc[2]), 0.0005) if not found: self.fail("Excitation %i->%s not found (singlet state %i)" %(exc[0], exc[1], i)) # Not all programs do triplets (i.e. Jaguar). if len(triplets) >= 4: for i in range(4): for exc in self.etsecs1[i]: found = False for s in triplets[i]: if s[0][0] == exc[0] and s[1][0] == exc[1]: found = True self.assertInside(abs(s[2]), abs(exc[2]), 0.0005) if not found: self.fail("Excitation %i->%s not found (triplet state %i)" %(exc[0], exc[1], i)) class GAMESSUSCISTest(GenericCISWaterTest): """GAMESS-US CIS(RHF)/STO-3G water unittest.""" nstates = 5 def testnocoeffs(self): """(MP2) Are Natural Orbital coefficients the right size?""" self.assertEquals(self.data.nocoeffs.shape, (self.data.nmo, self.data.nbasis)) class GaussianCISTest(GenericCISWaterTest): """Gaussian CIS(RHF)/STO-3G water unittest.""" nstates = 10 def testnocoeffs(self): """(MP2) Are Natural Orbital coefficients the right size?""" self.assertEquals(self.data.nocoeffs.shape, (self.data.nmo, self.data.nbasis)) class JaguarCISTest(GenericCISWaterTest): """Jaguar CIS(RHF)/STO-3G water unittest.""" nstates = 5 if __name__=="__main__": from testall import testall testall(modules=["CI"]) cclib-1.1/test/testCC.py0000664000175000017500000000455512106006154015067 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1017 $" import numpy import bettertest class GenericCCTest(bettertest.TestCase): """Coupled cluster unittest.""" def testsign(self): corrections = self.data.ccenergies - self.data.scfenergies self.failUnless(numpy.alltrue(corrections < 0.0)) class GenericCCDTest(GenericCCTest): """CCD unittest.""" def testsign(self): """CCD: Are the Coupled cluster corrections negative?""" super(GenericCCDTest, self).testsign() class GenericCCSDTest(GenericCCTest): """CCSD unittest.""" def testsign(self): """CCSD: Are the Coupled cluster corrections negative?""" super(GenericCCSDTest, self).testsign() class GenericCCSDTTest(GenericCCTest): """CCSD(T) unittest.""" def testsign(self): """CCSD(T): Are the Coupled cluster correction negative?""" super(GenericCCSDTTest, self).testsign() class GAMESSUSCCDTest(GenericCCDTest): """GAMESS-US CCD unittest.""" old_tests = ["GAMESS/GAMESS-US/water_ccd_2005.06.27.r3.out.gz"] class GAMESSUSCCSDTest(GenericCCSDTest): """GAMESS-US CCSD unittest.""" old_tests = ["GAMESS/GAMESS-US/water_ccsd_2005.06.27.r3.out.gz"] class GAMESSUSCCSDTTest(GenericCCSDTTest): """GAMESS-US CCSD(T) unittest.""" old_tests = ["GAMESS/GAMESS-US/water_ccsd(t)_2005.06.27.r3.out.gz"] class GaussianCCDTest(GenericCCDTest): """Gaussian CCD unittest.""" class GaussianCCSDTest(GenericCCSDTest): """Gaussian CCSD unittest.""" class GaussianCCSDTTest(GenericCCSDTTest): """Gaussian CCSD(T) unittest.""" class MolproCCDTest(GenericCCDTest): """Molpro CCD unittest.""" class MolproCCSDTest(GenericCCSDTest): """Molpro CCSD unittest.""" class MolproCCSDTTest(GenericCCSDTTest): """Molpro CCSD(T) unittest.""" if __name__ == "__main__": from testall import testall testall(modules=["CC"]) cclib-1.1/test/testTD.py0000664000175000017500000001056412106006154015106 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1015 $" import numpy import bettertest class GenericTDTest(bettertest.TestCase): """Time-dependent HF/DFT unittest.""" def testenergies(self): """Is the l_max reasonable?""" self.assertEqual(len(self.data.etenergies), self.number) idx_lambdamax = [i for i, x in enumerate(self.data.etoscs) if x==max(self.data.etoscs)][0] self.assertInside(self.data.etenergies[idx_lambdamax], 41000, 5000) def testoscs(self): """Is the maximum of eotscs in the right range?""" self.assertEqual(len(self.data.etoscs), self.number) self.assertInside(max(self.data.etoscs), 0.67, 0.1) def testsecs(self): """Is the sum of etsecs close to 1?""" self.assertEqual(len(self.data.etsecs), self.number) lowestEtrans = self.data.etsecs[1] sumofsec = sum([z*z for (x, y, z) in lowestEtrans]) self.assertInside(sumofsec, 1.0, 0.16) def testsecs_transition(self): """Is the lowest E transition from the HOMO or to the LUMO?""" idx_minenergy = [i for i, x in enumerate(self.data.etenergies) if x==min(self.data.etenergies)][0] sec = self.data.etsecs[idx_minenergy] t = [(c*c, s, e) for (s, e, c) in sec] t.sort() t.reverse() self.assert_(t[0][1][0]==self.data.homos[0] or t[0][2][0]==self.data.homos[0]+1, t[0]) def testsymsnumber(self): """Is the length of etsyms correct?""" self.assertEqual(len(self.data.etsyms), self.number) class ADFTDDFTTest(GenericTDTest): """ADF time-dependent DFT unittest.""" number = 5 def testsecs(self): """Is the sum of etsecs close to 1?""" self.assertEqual(len(self.data.etsecs), self.number) lowestEtrans = self.data.etsecs[1] #ADF squares the etsecs sumofsec = sum([z for (x, y, z) in lowestEtrans]) self.assertInside(sumofsec, 1.0, 0.16) class GaussianTDDFTTest(GenericTDTest): """Gaussian time-dependent HF/DFT unittest.""" number = 5 def testrotatsnumber(self): """Is the length of etrotats correct?""" self.assertEqual(len(self.data.etrotats), self.number) class GAMESSUSTDDFTTest(GenericTDTest): """GAMESS time-dependent HF/DFT unittest.""" number = 10 old_tests = ["GAMESS/WinGAMESS/dvb_td_2007.03.24.r1.out.gz"] class PCGamessTDDFTTest(GenericTDTest): """PC-GAMESS time-dependent HF/DFT unittest.""" number = 5 class OrcaTDDFTTest(GenericTDTest): """ORCA time-dependent HF/DFT unittest.""" number = 10 def testoscs(self): """Is the maximum of eotscs in the right range?""" self.assertEqual(len(self.data.etoscs), self.number) self.assertInside(max(self.data.etoscs), 1.1, 0.1) class GenericTDTesttrp(GenericTDTest): """Time-dependent HF/DFT (triplet) unittest.""" def testenergies(self): """Is the l_max reasonable?""" self.assertEqual(len(self.data.etenergies), self.number) idx_lambdamax = [i for i, x in enumerate(self.data.etoscs) if x==max(self.data.etoscs)][0] self.assertInside(self.data.etenergies[idx_lambdamax], 24500, 100) def testoscs(self): """Triplet excitations should be disallowed.""" self.assertEqual(len(self.data.etoscs), self.number) self.assertInside(max(self.data.etoscs), 0.0, 0.01) class GAMESSUSTDDFTtrpTest(GenericTDTesttrp): """GAMESS TD DFT (restricted) triplet unittest.""" number = 5 #old_tests = ["GAMESS/WinGAMESS/dvb_td_trplet_2007.03.24.r1.out.gz"] def testsymsnumber(self): """Is the length of etsyms correct? PASS""" pass class PCGamessTDDFTtrpTest(GenericTDTesttrp): """PC-GAMESS TD DFT (restricted) triplet unittest.""" number = 5 if __name__=="__main__": from testall import testall testall(modules=["TD"]) cclib-1.1/test/testCore.py0000664000175000017500000000317712106006154015471 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1011 $" import numpy from cclib.parser.utils import PeriodicTable import bettertest class GenericCoreTest(bettertest.TestCase): """Core electrons unittest.""" def testcorrect(self): """Is coreelectrons equal to what it should be?""" pt = PeriodicTable() ans = [] for x in self.data.atomnos: ans.append(self.coredict[pt.element[x]]) ans = numpy.array(ans, "i") self.assertArrayEquals(self.data.coreelectrons, ans) class ADFCoreTest(GenericCoreTest): """ADF core electrons unittest.""" coredict = {'Mo': 28, 'O':0, 'Cl':0} class GAMESSUKCoreTest(GenericCoreTest): """GAMESS-UK core electrons unittest.""" coredict = {'Mo': 28, 'O':0, 'Cl':10} class GAMESSUSCoreTest(GenericCoreTest): """GAMESS-US core electrons unittest.""" old_tests = ["GAMESS/GAMESS-US/C_bigbasis_2006.02.22.r3.out.gz"] coredict = {'Mo': 28, 'O':0, 'Cl':10} class GaussianCoreTest(GenericCoreTest): """Gaussian core electrons unittest.""" coredict = {'Mo': 28, 'O':0, 'Cl':10} if __name__=="__main__": from testall import testall testall(modules=["Core"]) cclib-1.1/test/testall.py0000664000175000017500000001613012106006154015342 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1019 $" import os import sys import unittest from cclib.parser import ADF, GAMESS, GAMESSUK, Gaussian, Jaguar, Molpro, ORCA # All supported parsers. parsers = [ "ADF", "GAMESS", "GAMESSUK", "Gaussian", "Jaguar", "Molpro", "ORCA" ] # The modules to be included in the global test testall(). test_modules = [ "SP", "SPun", "GeoOpt", "Basis", "Core", # Basic calculations. "MP", "CC", "CI", "TD", "TDun", # Post-SCF calculations. "vib" ] # Other property calculations. def getfile(parser, *location): """Returns a parsed logfile. Inputs: parser - a logfile parser class (subclass of LogFile) *location - subdirectory and data filename(s) Outputs: data - the resulting data object logfile - the parser object used for parsing """ # GAMESS-UK files are in the GAMESS path. if parser.__name__=="GAMESSUK": location = ("..", "data", "GAMESS-UK") + location else: location = ("..", "data", parser.__name__) + location # Now construct the proper full path(s). # Multiple paths will be in a list only if more than one data file given. # Presently, location contains only one subdirectory (basic*), # so this is easy since there are normally 5 elements in location. if len(location) == 5: filename = os.path.join(*location) else: filename = [os.path.join(*(location[:4]+location[n:n+1])) for n in range(4,len(location))] logfile = parser(filename) logfile.logger.setLevel(0) data = logfile.parse() return data, logfile def gettestdata(module=None): """Returns a dict of test files for a given module.""" lines = open('testdata').readlines() # Remove blank lines and those starting with '#'. lines = [line.split() for line in lines if (line.strip() and line[0] != '#')] # Filter for lines only for the given module. if module: lines = [line for line in lines if line[0] == module] testdata = {} for line in lines: test = {} test["module"] = line[0] test["parser"] = line[1] test["location"] = line[3:] testclass = line[2] testdata[testclass] = test return testdata def visualtests(): """These are not formal tests -- but they should be eyeballed.""" output = [ getfile(Gaussian,"basicGaussian03","dvb_gopt.out")[0], getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out")[0], getfile(GAMESS,"basicGAMESS-US","dvb_gopt_a.out")[0], getfile(ADF,"basicADF2007.01","dvb_gopt.adfout")[0], getfile(Jaguar,"basicJaguar7.0", "dvb_gopt.out")[0], getfile(Molpro,"basicMolpro2006", "dvb_gopt.out", "dvb_gopt.out")[0], ] print "\n\nMO energies of optimised dvb" print " ", "".join(["%-12s" % x for x in ['Gaussian03','PC-GAMESS','GAMESS-US','ADF2007.01','Jaguar7.0','Molpro2006']]) print "HOMO", " ".join(["%+9.4f" % x.moenergies[0][x.homos[0]] for x in output]) print "LUMO", " ".join(["%+9.4f" % x.moenergies[0][x.homos[0]+1] for x in output]) print "H-L ", " ".join(["%9.4f" % (x.moenergies[0][x.homos[0]+1]-x.moenergies[0][x.homos[0]],) for x in output]) def importName(modulename, name): """Import from a module whose name is determined at run-time. Taken from Python Cookbook 2nd ed O'Reilly Recipe 16.3. Additionally, also returns None if module does not habe attribute name. Inputs: modulename - name of the module name - name to be imported """ try: module = __import__(modulename, globals(), locals(), [name]) except ImportError: return None return getattr(module, name, None) def testall(parserchoice=parsers, modules=test_modules): """Run all unittests in all modules.""" # Make sure we are in the test directory of this script, # so that getfile() can access the data files. curdir = os.path.abspath(os.curdir) destdir = os.path.dirname(__file__) if destdir: os.chdir(destdir) perpackage = {} errors = [] for module in modules: testdata = gettestdata(module) if parserchoice: testdata = dict([ (x,y) for x,y in testdata.iteritems() if y['parser'] in parserchoice ]) testnames = testdata.keys() testnames.sort() for name in testnames: path = '/'.join(testdata[name]["location"]) program = testdata[name]["location"][0][5:] try: test = importName("test%s" %module, name) except: errors.append("ERROR: could not import %s from %s." %(name, module)) else: print "\n**** test%s: %s ****" %(module, test.__doc__) parser = testdata[name]["parser"] location = testdata[name]["location"] test.data, test.logfile = getfile(eval(parser), *location) myunittest = unittest.makeSuite(test) a = unittest.TextTestRunner(verbosity=2).run(myunittest) l = perpackage.setdefault(program, [0, 0, 0, 0]) l[0] += a.testsRun l[1] += len(a.errors) l[2] += len(a.failures) if hasattr(a, "skipped"): l[3] += len(a.skipped) print "\n\n********* SUMMARY PER PACKAGE ****************" names = perpackage.keys() names.sort() total = [0, 0, 0, 0] print " "*14, "\t".join(["Total", "Passed", "Failed", "Errors", "Skipped"]) for name in names: l = perpackage[name] print name.ljust(15), "%3d\t%3d\t%3d\t%3d\t%3d" % (l[0], l[0]-l[1]-l[2]-l[3], l[2], l[1], l[3]) for i in range(4): total[i] += l[i] print "\n\n********* SUMMARY OF EVERYTHING **************" print "TOTAL: %d\tPASSED: %d\tFAILED: %d\tERRORS: %d\tSKIPPED: %d" \ %(total[0], total[0]-(total[1]+total[2]+total[3]), total[2], total[1], total[3]) if errors: print "\n".join(errors) print "\n\n*** Visual tests ***" visualtests() # Return to the directory we started from. if destdir: os.chdir(curdir) if __name__ == "__main__": chosen_parsers = [p for p in parsers if p in sys.argv] or parsers chosen_modules = [m for m in test_modules if m in sys.argv] or test_modules testall(chosen_parsers, chosen_modules) cclib-1.1/INSTALL0000664000175000017500000000572012106006202013367 0ustar noelnoel00000000000000== cclib installation instructions == === Requirements === Before you install cclib, you need to make sure that you have the following: * Python (at least version 2.4) * NumPy (at least version 1.0 is recommended). Python is an open-source programming language available from http://www.python.org and it is included in many Linux distributions. In Debian it is installed as follows: (as root) apt-get install python python-dev NumPy (Numerical Python) adds a fast array facility to Python and is available from http://www.numpy.org. Windows users should use the most recent NumPy installation for the Python version they have (2.4, 2.5). Linux users are recommended to find a binary package for their distribution. In Debian it is installed as follows: (as root) apt-get install python-numpy Note: Numeric (the old version of Numerical Python) is not supported by the Numerical Python developers and is not supported by cclib. To test whether Python is on the PATH, open a command prompt window and type: python If Python is not on the PATH and you use Windows, add the full path to the directory containing it to the end of the PATH variable under Control Panel/System/Advanced Settings/Environment Variables. If you use Linux and Python is not on the PATH, put/edit the appropriate line in your .bashrc or similar startup file. To test, try importing NumPy at the Python prompt. You should see something similar to the following: $ python Python 2.5 (r25:51908, Apr 18 2007, 13:15:19) [GCC 3.4.6 (Debian 3.4.6-5)] on linux2 Type "help", "copyright", "credits" or "license" for more information. >>> import numpy >>> numpy.__version__ '1.0.2' (To exit, press CTRL+Z in Windows or CTRL+D in Linux) === Installing cclib === Extract the cclib tar file or zip file at an appropriate location, which we will call INSTALLDIR. Open a command prompt and change directory to INSTALLDIR. Next, run the following commands: python setup.py build python setup.py install (as root) To test, trying importing cclib at the Python prompt. You should see something similar to the following: $ python Python 2.4.1 [GCC 3.3.5 (Debian 1:3.3.5-13)] on linux2 Type "help", "copyright", "credits" or "license" for more information. Press ESC for command-line completion (twice for guesses). History is saved to ~/.pyhistory. >>> import cclib >>> cclib.__version__ '0.8' To run the unit tests, change directory into INSTALLDIR/test and run the following command: python testall.py This tests the program using the example data files included in the INSTALLDIR/data directory. === What next? === * Read the tutorial at: http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Using_cclib * Read the list and specifications of the extracted data at: http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Parsed_Data * Send any questions to the cclib-users mailing list at: https://lists.sourceforge.net/lists/listinfo/cclib-users. cclib-1.1/README0000664000175000017500000000052312106006202013212 0ustar noelnoel00000000000000cclib is a Python library that provides parsers for output files of computational chemistry packages. It also provides a platform for computational chemists to implement algorithms in a platform-independent way. For more information, go to http://cclib.sf.net. There is a mailing list for questions at cclib-users@lists.sourceforge.net. cclib-1.1/data/0000775000175000017500000000000012106006317013252 5ustar noelnoel00000000000000cclib-1.1/data/Jaguar/0000775000175000017500000000000012106006317014463 5ustar noelnoel00000000000000cclib-1.1/data/Jaguar/basicJaguar7.0/0000775000175000017500000000000012106006317017123 5ustar noelnoel00000000000000cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_un_sp.in0000664000175000017500000024443412106006173021445 0ustar noelnoel00000000000000entry_name: dvb_un_sp &gen idft=22111 ifreq=1 igeopt=-1 inhess=2 iuhf=1 molchg=1 multip=2 basis=STO-3G ip11=2 & &zmat C1 0.2694810000000 -1.4100870000000 0.0000000000000 C2 -1.0647520000000 -0.9207000000000 0.0000000000000 C3 -1.3254340000000 0.4570290000000 0.0000000000000 C4 -0.2694810000000 1.4100870000000 0.0000000000000 C5 1.0647520000000 0.9207000000000 0.0000000000000 H6 -1.9044340000000 -1.6275960000000 0.0000000000000 H7 -2.3647720000000 0.8131670000000 0.0000000000000 H8 1.9044340000000 1.6275960000000 0.0000000000000 C9 -0.6037320000000 2.8699170000000 0.0000000000000 C10 0.2694810000000 3.8919520000000 0.0000000000000 H11 1.3551660000000 3.7420140000000 0.0000000000000 H12 -1.6819040000000 3.0900050000000 0.0000000000000 H13 -0.0740290000000 4.9329690000000 0.0000000000000 C14 0.6037320000000 -2.8699170000000 0.0000000000000 H15 1.6819040000000 -3.0900050000000 0.0000000000000 C16 -0.2694810000000 -3.8919520000000 0.0000000000000 H17 -1.3551660000000 -3.7420140000000 0.0000000000000 H18 0.0740290000000 -4.9329690000000 0.0000000000000 C19 1.3254340000000 -0.4570290000000 0.0000000000000 H20 2.3647720000000 -0.8131670000000 0.0000000000000 & &guess basgss=sto-3g 1 Orbital Energy -10.020287 Occupation 1.000000 Symmetry Bu 0.699296358431819 0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 -0.019172445993467 -0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.018489967598193 0.007721344570902 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-4.622232E-33 0.000000E+00 -5.240988E-17 0.000000E+00 0.000000E+00 58 1.546331E-17 5.477913E-17 0.000000E+00 -9.508668E-17 2.226830E-16 59 -1.919185E-17 2.315628E-16 0.000000E+00 2.704612E-16 -9.637735E-17 60 0.000000E+00 -1.348151E-33 3.130820E-17 -3.081488E-33 3.851860E-34 36 36 6.332757E-02 37 0.000000E+00 1.300601E-01 38 0.000000E+00 -1.003776E-01 4.011353E-01 39 -1.137252E-02 0.000000E+00 -6.162976E-33 6.219750E-02 40 0.000000E+00 2.963226E-17 4.928830E-16 0.000000E+00 9.700413E-01 41 3.081488E-33 1.614997E-16 6.094722E-17 0.000000E+00 9.387632E-02 42 -2.061943E-16 -1.540744E-33 -3.081488E-33 3.441914E-16 0.000000E+00 43 0.000000E+00 -1.533304E-16 3.482990E-16 0.000000E+00 -4.159861E-01 44 0.000000E+00 -2.513066E-16 3.258282E-16 0.000000E+00 6.066890E-02 45 4.737017E-18 0.000000E+00 0.000000E+00 -1.787916E-17 0.000000E+00 46 1.540744E-33 -1.907381E-15 3.214564E-15 -3.081488E-33 -3.803583E-01 47 -6.162976E-33 -1.000405E-15 -1.384815E-15 0.000000E+00 -1.683979E-01 48 5.520055E-17 0.000000E+00 -1.232595E-32 -2.359134E-16 -9.860761E-32 49 7.703720E-34 2.225319E-16 9.468489E-17 -3.851860E-34 -4.112051E-03 50 0.000000E+00 2.501503E-16 -1.647496E-16 0.000000E+00 -2.977492E-02 51 4.073942E-17 1.540744E-33 0.000000E+00 8.922823E-19 0.000000E+00 52 0.000000E+00 -1.019280E-16 4.910580E-16 0.000000E+00 2.853750E-02 53 0.000000E+00 4.910868E-16 -2.319924E-16 0.000000E+00 9.416672E-03 54 -1.787916E-17 0.000000E+00 0.000000E+00 3.116665E-17 0.000000E+00 55 0.000000E+00 6.880327E-16 -1.490407E-15 0.000000E+00 2.790224E-02 56 0.000000E+00 6.259522E-16 1.216428E-16 0.000000E+00 -3.091465E-02 57 -5.222860E-17 0.000000E+00 0.000000E+00 -4.142901E-17 -4.930381E-32 58 0.000000E+00 -2.161563E-17 1.080475E-16 0.000000E+00 -3.513470E-05 59 0.000000E+00 -2.814095E-16 1.309244E-16 0.000000E+00 -4.103444E-05 60 -1.211802E-17 3.851860E-34 7.703720E-34 4.044987E-17 1.540744E-33 41 41 8.951428E-01 42 0.000000E+00 4.468133E-01 43 5.839971E-02 2.311116E-33 4.150851E-01 44 -1.422806E-01 0.000000E+00 -6.510934E-02 1.096104E-01 45 0.000000E+00 -1.346820E-01 0.000000E+00 0.000000E+00 6.332757E-02 46 -1.697354E-01 6.162976E-33 -5.987563E-03 -2.933201E-02 0.000000E+00 47 -4.314030E-01 0.000000E+00 5.115693E-03 2.506087E-02 0.000000E+00 48 1.232595E-32 -2.522548E-01 0.000000E+00 2.465190E-32 4.123065E-02 49 3.513281E-03 1.232595E-32 1.865948E-16 -1.434326E-16 0.000000E+00 50 2.543929E-02 0.000000E+00 -1.764919E-16 -1.245747E-16 0.000000E+00 51 0.000000E+00 4.416457E-02 0.000000E+00 0.000000E+00 1.155195E-02 52 -2.438205E-02 0.000000E+00 -2.732143E-18 -9.459470E-17 0.000000E+00 53 -8.045478E-03 0.000000E+00 9.077684E-17 1.735044E-16 0.000000E+00 54 0.000000E+00 4.437771E-02 6.162976E-33 0.000000E+00 -1.137252E-02 55 6.388656E-03 0.000000E+00 -2.193546E-06 1.620207E-05 0.000000E+00 56 -7.078395E-03 -1.232595E-32 1.620207E-05 -1.196725E-04 -7.703720E-34 57 0.000000E+00 2.906218E-02 0.000000E+00 1.232595E-32 -2.313463E-03 58 -4.103444E-05 0.000000E+00 -2.406971E-16 7.966456E-17 0.000000E+00 59 -4.792485E-05 0.000000E+00 -1.062898E-16 8.768372E-17 0.000000E+00 60 0.000000E+00 -5.172252E-03 0.000000E+00 0.000000E+00 7.981495E-17 46 46 9.482411E-01 47 7.248287E-02 9.651801E-01 48 0.000000E+00 0.000000E+00 4.659373E-01 49 -4.304638E-01 4.016212E-02 0.000000E+00 4.282874E-01 50 2.992357E-02 -1.437867E-01 1.232595E-32 -4.573697E-02 1.033485E-01 51 0.000000E+00 0.000000E+00 -1.500948E-01 0.000000E+00 0.000000E+00 52 -1.648959E-01 7.915467E-02 1.540744E-33 6.298261E-03 4.560503E-02 53 8.888270E-02 -4.081384E-01 0.000000E+00 2.078271E-03 1.504854E-02 54 -6.162976E-33 0.000000E+00 -1.437594E-01 0.000000E+00 0.000000E+00 55 -4.736745E-07 -1.020139E-06 0.000000E+00 -2.620551E-16 1.143590E-16 56 -1.020139E-06 -2.197045E-06 -4.930381E-32 3.860942E-16 -5.928007E-16 57 -3.081488E-33 6.162976E-33 2.147469E-03 0.000000E+00 3.081488E-33 58 9.114606E-17 -3.567503E-16 0.000000E+00 -8.076742E-17 2.501924E-17 59 -5.329199E-16 7.123364E-16 0.000000E+00 -1.837186E-16 -5.451211E-17 60 -1.540744E-33 0.000000E+00 3.232792E-16 7.703720E-34 -1.540744E-33 51 51 6.417566E-02 52 0.000000E+00 1.300601E-01 53 3.851860E-34 -1.003776E-01 4.011353E-01 54 3.945147E-02 0.000000E+00 6.162976E-33 6.219750E-02 55 0.000000E+00 8.343327E-16 -1.981033E-15 -6.162976E-33 9.445279E-01 56 6.162976E-33 -6.607093E-16 7.010629E-16 -1.232595E-32 -2.848661E-02 57 -8.534957E-17 1.540744E-33 0.000000E+00 -2.399251E-16 6.162976E-33 58 0.000000E+00 3.745855E-17 -1.385544E-17 0.000000E+00 -3.996349E-01 59 0.000000E+00 -1.954434E-16 -5.547773E-17 -1.540744E-33 9.099504E-02 60 7.221034E-18 0.000000E+00 0.000000E+00 6.358733E-17 3.081488E-33 56 56 9.336478E-01 57 0.000000E+00 4.458863E-01 58 9.126871E-02 0.000000E+00 3.957223E-01 59 -1.644604E-01 0.000000E+00 -1.024749E-01 1.316848E-01 60 0.000000E+00 -1.445902E-01 -5.777790E-34 -9.629650E-35 7.008308E-02 & cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_gopt.out0000664000175000017500000005342212106006173021466 0ustar noelnoel00000000000000Job dvb_gopt started on puffin at Fri Nov 2 20:32:14 2007 jobid: puffin-0-472b7b39 +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: dvb_gopt Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/dvb_gopt Input file comments: entry_name: dvb_gopt Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 0 multiplicity: 1 number of basis functions.... 60 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.23594 737.84464 847.08058 g*cm^2: 1.81390525E-38 1.22521969E-37 1.40661022E-37 rotational constants: cm^(-1): 0.15432310 0.02284713 0.01990086 GHz: 4.62649016 0.68493959 0.59661267 Molecular weight: 130.08 amu Stoichiometry: C10H10 Molecular Point Group: C2h Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: C2h Number of optimization coordinates: 60 Number of independent coordinates: 60 Number of non-redundant coordinates: 54 Number of constrained coordinates: 0 Number of geometric degrees of freedom: 54 Maximum geometric degrees of freedom: 54 " " " " " excluding dummy atoms: 54 Symmetrized geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees Non-default options chosen: SCF calculation type: DFT DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Geometry will be optimized in redundant internal coordinates Non-default print settings: 11= 2 end of program pre start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction generated automatically from atomic wavefunctions Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ag 25 15 Bg 5 3 Au 5 2 Bu 25 15 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.08751877606 2.3E-03 1.4E-01 etot 2 Y Y 0 N -382.27486017815 1.9E-01 1.4E-03 5.7E-02 etot 3 N Y 0 N -382.30454770453 3.0E-02 4.8E-04 1.1E-02 etot 4 Y Y 0 N -382.30788053861 3.3E-03 1.3E-04 5.1E-03 etot 5 Y Y 0 N -382.30829549183 4.1E-04 1.2E-05 2.3E-04 etot 6 N Y 0 N -382.30825830022 -3.7E-05 3.6E-06 1.6E-04 etot 7 N N 0 N -382.30825872880 4.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1400.56637472144 (I) Total two-electron terms..... 572.35880051850 (J) Coulomb.................... 630.20244572772 (K) Exchange+Correlation....... -57.84364520921 (L) Electronic energy............ -828.20757420294 (E+I) (N) Total energy................. -382.30825872880 (A+L) SCFE: SCF energy: DFT -382.30825872880 hartrees iterations: 7 HOMO energy: -0.15309 LUMO energy: 0.03741 Orbital energies/symmetry label: -10.02029 Bu -10.02024 Ag -10.00820 Bu -10.00820 Ag -10.00680 Bu -10.00679 Ag -10.00610 Bu -10.00596 Ag -9.99218 Bu -9.99218 Ag -0.80955 Ag -0.75400 Bu -0.71796 Ag -0.69981 Bu -0.66751 Bu -0.58871 Ag -0.55895 Ag -0.53167 Bu -0.51019 Ag -0.45746 Ag -0.43937 Bu -0.41062 Bu -0.39796 Bu -0.39605 Ag -0.37399 Bu -0.35116 Bu -0.34729 Ag -0.32455 Au -0.31126 Bu -0.29281 Ag -0.28749 Ag -0.26357 Bg -0.21244 Au -0.19508 Bg -0.15309 Bg 0.03741 Au 0.09033 Au 0.11062 Bg 0.18218 Au 0.27249 Bg 0.33221 Ag 0.34072 Bu 0.37934 Bu 0.38145 Ag 0.41098 Ag end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.217212E-04 -1.274899E-04 0.000000E+00 2 C2 -2.858263E-04 -2.368199E-04 0.000000E+00 3 C3 -1.867009E-04 5.443013E-05 0.000000E+00 4 C4 -1.217212E-04 1.274899E-04 0.000000E+00 5 C5 2.858263E-04 2.368199E-04 0.000000E+00 6 H6 -4.129028E-05 -2.050641E-05 0.000000E+00 7 H7 -3.362341E-05 -2.998549E-05 0.000000E+00 8 H8 4.129028E-05 2.050641E-05 0.000000E+00 9 C9 -1.162566E-04 6.782779E-05 0.000000E+00 10 C10 6.911627E-05 1.037681E-04 0.000000E+00 11 H11 3.534055E-05 2.594381E-05 0.000000E+00 12 H12 -3.347157E-05 8.619496E-05 0.000000E+00 13 H13 -1.738116E-05 6.806249E-05 0.000000E+00 14 C14 1.162566E-04 -6.782779E-05 0.000000E+00 15 H15 3.347157E-05 -8.619496E-05 0.000000E+00 16 C16 -6.911627E-05 -1.037681E-04 0.000000E+00 17 H17 -3.534055E-05 -2.594381E-05 0.000000E+00 18 H18 1.738116E-05 -6.806249E-05 0.000000E+00 19 C19 1.867009E-04 -5.443013E-05 0.000000E+00 20 H20 3.362341E-05 2.998549E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program geopt 1 geometry optimization step 1 energy: -382.30825872880 hartrees gradient maximum: 3.9849E-04 * ( 4.5000E-04 ) gradient rms: 1.5818E-04 * ( 3.0000E-04 ) step size: 0.00275 trust radius: 0.30000 displacement maximum: 1.0019E-03 * ( 1.8000E-03 ) displacement rms: 3.5519E-04 * ( 1.2000E-03 ) predicted energy change: -1.6408E-06 geom step: 2.7513E-03 full step: 2.7513E-03 ******************************************************** ** Geometry optimization complete ** ******************************************************** center of mass moved by: x: 0.0000E+00 y: 0.0000E+00 z: 0.0000E+00 final geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.23594 737.84464 847.08058 g*cm^2: 1.81390525E-38 1.22521969E-37 1.40661022E-37 rotational constants: cm^(-1): 0.15432310 0.02284713 0.01990086 GHz: 4.62649016 0.68493959 0.59661267 bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees ------------------------------------------------- / end of geometry optimization iteration 1 / ------------------------------------------------- end of program geopt Total cpu seconds user: 29.650 user+sys: 30.970 Total elapsed time: 115 seconds Job dvb_gopt completed on puffin at Fri Nov 2 20:34:09 2007 cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_ir.in0000664000175000017500000024440712106006173020733 0ustar noelnoel00000000000000entry_name: dvb_ir &gen idft=22111 ifreq=1 igeopt=-1 irder=1 basis=STO-3G ip11=2 nmder=2 & &zmat C1 0.2694810000000 -1.4100870000000 0.0000000000000 C2 -1.0647520000000 -0.9207000000000 0.0000000000000 C3 -1.3254340000000 0.4570290000000 0.0000000000000 C4 -0.2694810000000 1.4100870000000 0.0000000000000 C5 1.0647520000000 0.9207000000000 0.0000000000000 H6 -1.9044340000000 -1.6275960000000 0.0000000000000 H7 -2.3647720000000 0.8131670000000 0.0000000000000 H8 1.9044340000000 1.6275960000000 0.0000000000000 C9 -0.6037320000000 2.8699170000000 0.0000000000000 C10 0.2694810000000 3.8919520000000 0.0000000000000 H11 1.3551660000000 3.7420140000000 0.0000000000000 H12 -1.6819040000000 3.0900050000000 0.0000000000000 H13 -0.0740290000000 4.9329690000000 0.0000000000000 C14 0.6037320000000 -2.8699170000000 0.0000000000000 H15 1.6819040000000 -3.0900050000000 0.0000000000000 C16 -0.2694810000000 -3.8919520000000 0.0000000000000 H17 -1.3551660000000 -3.7420140000000 0.0000000000000 H18 0.0740290000000 -4.9329690000000 0.0000000000000 C19 1.3254340000000 -0.4570290000000 0.0000000000000 H20 2.3647720000000 -0.8131670000000 0.0000000000000 & &guess basgss=sto-3g 1 Orbital Energy -10.020287 Occupation 1.000000 Symmetry Bu 0.699296358431819 0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 -0.019172445993467 -0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.018489967598193 0.007721344570902 0.003461310825664 0.002717754123778 0.000000000000000 -0.699296358431819 -0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 0.019172445993467 0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.000332150883117 -0.000331384387205 -0.000332150883117 0.027425620631023 0.006725182160744 0.001005544629484 -0.003947925641290 0.000000000000000 -0.000179079573500 -0.000474427907479 -0.000011189122782 0.000282525404597 0.000000000000000 0.000148250114436 -0.000325291714478 0.000028685522800 -0.027425620631023 -0.006725182160744 0.001005544629484 -0.003947925641290 0.000000000000000 0.000325291714478 0.000179079573500 0.000474427907479 -0.000011189122782 0.000282525404597 0.000000000000000 -0.000148250114436 -0.000028685522800 -0.018489967598193 -0.007721344570902 0.003461310825664 0.002717754123778 0.000000000000000 0.000331384387205 2 Orbital Energy -10.020240 Occupation 1.000000 Symmetry Ag 0.699294231486726 0.031359911908873 0.000006611174825 0.000643379018902 0.000000000000000 -0.019435329338615 -0.006881126524798 -0.004104726646191 0.001661898398357 0.000000000000000 -0.018962191834067 -0.006908174236163 -0.003242775711272 -0.003083246118519 0.000000000000000 0.699294231486726 0.031359911908873 -0.000006611174825 -0.000643379018902 0.000000000000000 -0.019435329338615 -0.006881126524798 0.004104726646191 -0.001661898398357 0.000000000000000 0.000222677232202 0.000218703010378 0.000222677232202 -0.027787768178276 -0.006793008795114 -0.001014189901376 0.003985224443214 0.000000000000000 0.000192880824781 0.000477661391669 0.000010718785185 -0.000289193070965 0.000000000000000 -0.000140417713432 0.000336582085574 -0.000027779958712 -0.027787768178276 -0.006793008795114 0.001014189901376 -0.003985224443214 0.000000000000000 0.000336582085574 0.000192880824781 0.000477661391669 -0.000010718785185 0.000289193070965 0.000000000000000 -0.000140417713432 -0.000027779958712 -0.018962191834067 -0.006908174236163 0.003242775711272 0.003083246118519 0.000000000000000 0.000218703010378 3 Orbital Energy -10.008198 Occupation 1.000000 Symmetry Bu -0.028029021523417 0.004125862683549 0.000777205526386 -0.004129467437289 0.000000000000000 0.007903568227607 0.000448788341521 0.000131227005639 0.000077942606529 0.000000000000000 -0.008570960511730 -0.000526477951809 -0.000128415062470 0.000003583414860 0.000000000000000 0.028029021523417 -0.004125862683549 0.000777205526386 -0.004129467437289 0.000000000000000 -0.007903568227607 -0.000448788341521 0.000131227005639 0.000077942606529 0.000000000000000 0.000058107261901 0.000074654233141 -0.000058107261901 0.699826836311810 0.030783109622726 0.000715323313923 0.001092597121032 0.000000000000000 -0.008003194001206 -0.007608906792321 0.002957164264966 0.003515302954891 0.000000000000000 0.000184885484221 -0.006422885673211 0.000214527740628 -0.699826836311810 -0.030783109622726 0.000715323313923 0.001092597121032 0.000000000000000 0.006422885673211 0.008003194001206 0.007608906792321 0.002957164264966 0.003515302954891 0.000000000000000 -0.000184885484221 -0.000214527740628 0.008570960511730 0.000526477951809 -0.000128415062470 0.000003583414860 0.000000000000000 -0.000074654233141 4 Orbital Energy -10.008197 Occupation 1.000000 Symmetry Ag -0.028230937112290 0.004070677181536 0.000770614507289 -0.004102473637295 0.000000000000000 0.010687027025982 0.000442944683226 0.000209164191745 0.000019873733952 0.000000000000000 0.011304163502127 0.000540366696388 0.000187631637062 0.000067472150761 0.000000000000000 -0.028230937112290 0.004070677181536 -0.000770614507289 0.004102473637295 0.000000000000000 0.010687027025982 0.000442944683226 -0.000209164191745 -0.000019873733952 0.000000000000000 0.000057735740301 -0.000078648660429 0.000057735740301 -0.699744066266892 -0.030764582130033 -0.000712665827709 -0.001102778863027 0.000000000000000 0.007996591500182 0.007607242139858 -0.002957520758827 -0.003513454305385 0.000000000000000 -0.000185181736077 0.006420626433086 -0.000214755640199 -0.699744066266892 -0.030764582130033 0.000712665827709 0.001102778863027 0.000000000000000 0.006420626433086 0.007996591500182 0.007607242139858 0.002957520758827 0.003513454305385 0.000000000000000 -0.000185181736077 -0.000214755640199 0.011304163502127 0.000540366696388 -0.000187631637062 -0.000067472150761 0.000000000000000 -0.000078648660429 5 Orbital Energy -10.006795 Occupation 1.000000 Symmetry Bu -0.027129725049097 0.007780712488325 -0.002250956626468 0.002745588225139 0.000000000000000 -0.628000255239671 -0.030744692946509 -0.000214601561234 -0.002712878873863 0.000000000000000 0.308143098116756 0.019621356040370 0.001169229047171 -0.004181267618690 0.000000000000000 0.027129725049097 -0.007780712488325 -0.002250956626468 0.002745588225139 0.000000000000000 0.628000255239671 0.030744692946509 -0.000214601561234 -0.002712878873863 0.000000000000000 0.005768400748244 -0.002951111107417 -0.005768400748244 0.009872382701043 0.000553585768081 0.000050766019430 0.000042061024446 0.000000000000000 -0.000931086087935 -0.000234098873661 0.000001082473456 0.000123073216766 0.000000000000000 0.000161954438224 -0.000139571766636 -0.000010560372152 -0.009872382701043 -0.000553585768081 0.000050766019430 0.000042061024446 0.000000000000000 0.000139571766636 0.000931086087935 0.000234098873661 0.000001082473456 0.000123073216766 0.000000000000000 -0.000161954438224 0.000010560372152 -0.308143098116756 -0.019621356040370 0.001169229047171 -0.004181267618690 0.000000000000000 0.002951111107417 6 Orbital Energy -10.006793 Occupation 1.000000 Symmetry Ag -0.008369752319488 0.002075444524352 -0.005158415991406 -0.000143416407286 0.000000000000000 -0.612540445985106 -0.030139581324419 0.000019702280470 -0.002693413043140 0.000000000000000 0.338824126917006 0.020670997150796 0.001117596455626 -0.003993324376688 0.000000000000000 -0.008369752319488 0.002075444524352 0.005158415991406 0.000143416407286 0.000000000000000 -0.612540445985106 -0.030139581324419 -0.000019702280470 0.002693413043140 0.000000000000000 0.005653860331030 -0.003147453197995 0.005653860331030 -0.003559168059186 -0.000149030482539 -0.000111212659963 -0.000070885951662 0.000000000000000 0.000491660298784 0.000119135350344 0.000018404338228 -0.000047692743651 0.000000000000000 -0.000163367965433 0.000061055364260 0.000005806353472 -0.003559168059186 -0.000149030482539 0.000111212659963 0.000070885951662 0.000000000000000 0.000061055364260 0.000491660298784 0.000119135350344 -0.000018404338228 0.000047692743651 0.000000000000000 -0.000163367965433 0.000005806353472 0.338824126917006 0.020670997150796 -0.001117596455626 0.003993324376688 0.000000000000000 -0.003147453197995 7 Orbital Energy -10.006096 Occupation 1.000000 Symmetry Bu -0.008759335203341 0.002660846863040 0.004612897272562 0.001976869176717 0.000000000000000 0.309532063389680 0.007713073885217 0.000989002794316 -0.003567290569504 0.000000000000000 0.628694585120580 0.024875613659482 0.000417472137975 0.001447510673117 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-4.792485E-05 0.000000E+00 -1.062898E-16 8.768372E-17 0.000000E+00 60 0.000000E+00 -5.172252E-03 0.000000E+00 0.000000E+00 7.981495E-17 46 46 9.482411E-01 47 7.248287E-02 9.651801E-01 48 0.000000E+00 0.000000E+00 4.659373E-01 49 -4.304638E-01 4.016212E-02 0.000000E+00 4.282874E-01 50 2.992357E-02 -1.437867E-01 1.232595E-32 -4.573697E-02 1.033485E-01 51 0.000000E+00 0.000000E+00 -1.500948E-01 0.000000E+00 0.000000E+00 52 -1.648959E-01 7.915467E-02 1.540744E-33 6.298261E-03 4.560503E-02 53 8.888270E-02 -4.081384E-01 0.000000E+00 2.078271E-03 1.504854E-02 54 -6.162976E-33 0.000000E+00 -1.437594E-01 0.000000E+00 0.000000E+00 55 -4.736745E-07 -1.020139E-06 0.000000E+00 -2.620551E-16 1.143590E-16 56 -1.020139E-06 -2.197045E-06 -4.930381E-32 3.860942E-16 -5.928007E-16 57 -3.081488E-33 6.162976E-33 2.147469E-03 0.000000E+00 3.081488E-33 58 9.114606E-17 -3.567503E-16 0.000000E+00 -8.076742E-17 2.501924E-17 59 -5.329199E-16 7.123364E-16 0.000000E+00 -1.837186E-16 -5.451211E-17 60 -1.540744E-33 0.000000E+00 3.232792E-16 7.703720E-34 -1.540744E-33 51 51 6.417566E-02 52 0.000000E+00 1.300601E-01 53 3.851860E-34 -1.003776E-01 4.011353E-01 54 3.945147E-02 0.000000E+00 6.162976E-33 6.219750E-02 55 0.000000E+00 8.343327E-16 -1.981033E-15 -6.162976E-33 9.445279E-01 56 6.162976E-33 -6.607093E-16 7.010629E-16 -1.232595E-32 -2.848661E-02 57 -8.534957E-17 1.540744E-33 0.000000E+00 -2.399251E-16 6.162976E-33 58 0.000000E+00 3.745855E-17 -1.385544E-17 0.000000E+00 -3.996349E-01 59 0.000000E+00 -1.954434E-16 -5.547773E-17 -1.540744E-33 9.099504E-02 60 7.221034E-18 0.000000E+00 0.000000E+00 6.358733E-17 3.081488E-33 56 56 9.336478E-01 57 0.000000E+00 4.458863E-01 58 9.126871E-02 0.000000E+00 3.957223E-01 59 -1.644604E-01 0.000000E+00 -1.024749E-01 1.316848E-01 60 0.000000E+00 -1.445902E-01 -5.777790E-34 -9.629650E-35 7.008308E-02 & cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_sp.out0000664000175000017500000447576312106006173021163 0ustar noelnoel00000000000000Job dvb_sp started on puffin at Fri Nov 2 20:32:51 2007 jobid: puffin-0-472b7b5e +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: dvb_sp Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/dvb_sp Input file comments: entry_name: dvb_sp Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 0 multiplicity: 1 number of basis functions.... 60 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.23594 737.84464 847.08058 g*cm^2: 1.81390525E-38 1.22521969E-37 1.40661022E-37 rotational constants: cm^(-1): 0.15432310 0.02284713 0.01990086 GHz: 4.62649016 0.68493959 0.59661267 Molecular weight: 130.08 amu Stoichiometry: C10H10 Molecular Point Group: C2h Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: C2h Symmetrized geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees Non-default options chosen: HF Initial guess: read from Jaguar .in file SCF calculation type: DFT DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Forces will be computed, but geometry will not be optimized Non-default print settings: 11= 2 18= 2 19= 2 end of program pre start of program onee olap 1 2 3 4 5 1 1.000000E+00 2 2.483624E-01 1.000000E+00 3 0.000000E+00 0.000000E+00 1.000000E+00 4 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 6 5.850661E-07 3.564737E-02 -5.552119E-02 2.036477E-02 0.000000E+00 7 3.564737E-02 3.541460E-01 -3.569455E-01 1.309250E-01 0.000000E+00 8 5.552119E-02 3.569455E-01 -2.638456E-01 1.719623E-01 0.000000E+00 9 -2.036477E-02 -1.309250E-01 1.719623E-01 1.419067E-01 0.000000E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.049812E-01 11 0.000000E+00 1.593342E-03 -2.420508E-03 2.833612E-03 0.000000E+00 12 1.593342E-03 5.633001E-02 -5.435220E-02 6.362839E-02 0.000000E+00 13 2.420508E-03 5.435220E-02 -3.436420E-02 6.759050E-02 0.000000E+00 14 -2.833612E-03 -6.362839E-02 6.759050E-02 -5.575354E-02 0.000000E+00 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.337249E-02 16 0.000000E+00 2.981925E-04 -1.528063E-04 7.995749E-04 0.000000E+00 17 2.981925E-04 2.168354E-02 -6.655880E-03 3.482758E-02 0.000000E+00 18 1.528063E-04 6.655880E-03 6.047805E-03 1.147923E-02 0.000000E+00 19 -7.995749E-04 -3.482758E-02 1.147923E-02 -5.182467E-02 0.000000E+00 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 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0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 -1.657001E-01 -1.562635E+00 1.778181E+00 7.843109E-01 54 0.000000E+00 -1.709939E-01 -1.498724E+00 5.496055E-01 1.748676E+00 55 -2.926373E-08 0.000000E+00 -3.933263E-02 -2.685274E-02 -9.014284E-02 56 -1.368855E-04 -3.761445E-02 -8.733951E-01 -3.221457E-01 -1.282372E+00 57 8.851213E-05 2.583190E-02 4.323895E-01 -1.660768E-01 6.836052E-01 58 -3.101279E-04 8.611489E-02 1.232098E+00 5.041493E-01 1.626348E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 -2.598761E-05 -3.365344E-02 -5.153626E-01 -4.431088E-01 -5.858195E-01 46 47 48 49 50 46 -1.538264E+01 47 0.000000E+00 -1.257023E+01 48 0.000000E+00 -1.693201E-01 -2.799474E+01 49 0.000000E+00 -1.597242E+00 -6.819642E+00 -1.490430E+01 50 0.000000E+00 -1.810393E+00 -3.951203E-02 -4.533912E-01 -1.390962E+01 51 0.000000E+00 -9.018970E-01 -1.018007E-01 -1.179601E+00 -2.051893E-01 52 -3.427672E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 -2.278877E-01 -1.693114E+00 -6.699032E+00 5.799739E+00 54 0.000000E+00 -7.015088E-01 -1.685751E+00 -6.335907E+00 -1.892827E+00 55 0.000000E+00 -4.120773E-02 0.000000E+00 -9.506345E-05 -1.430520E-04 56 0.000000E+00 -5.794845E-01 -8.614217E-05 -3.222623E-02 -2.600938E-02 57 0.000000E+00 -6.160835E-02 1.296769E-04 2.733399E-02 1.301757E-02 58 0.000000E+00 8.028239E-01 2.792851E-04 5.655022E-02 4.726279E-02 59 -3.200188E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 0.000000E+00 -8.297659E-01 -1.640951E-04 -2.000916E-02 -2.293240E-02 51 52 53 54 55 51 -1.412637E+01 52 0.000000E+00 -1.352940E+01 53 -1.239132E+00 0.000000E+00 -1.182639E+01 54 5.015956E+00 0.000000E+00 -1.884869E+00 -1.059765E+01 55 -3.086915E-04 0.000000E+00 -7.401781E-05 -9.033839E-06 -3.141017E+01 56 -5.794403E-02 0.000000E+00 -1.278847E-02 -3.415798E-03 -7.667905E+00 57 5.077556E-02 0.000000E+00 1.535220E-02 2.040037E-03 1.050053E-01 58 9.401781E-02 0.000000E+00 1.841916E-02 6.633013E-03 -2.023368E-02 59 0.000000E+00 -9.343867E-03 0.000000E+00 0.000000E+00 0.000000E+00 60 -2.855640E-02 0.000000E+00 -4.236041E-03 -3.888723E-03 -1.882176E+00 56 57 58 59 60 56 -1.832617E+01 57 1.225303E+00 -1.737114E+01 58 -2.335104E-01 -7.013796E-02 -1.765967E+01 59 0.000000E+00 0.000000E+00 0.000000E+00 -1.679506E+01 60 -7.800108E+00 -6.261866E+00 2.235698E+00 0.000000E+00 -1.330174E+01 smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction read from .in file reading wavefunction from input file 45 orbitals read from .in file virtual orbitals input are ignored Largest Normalization error 1.023129245769638E-007 RMS Normalization error 8.971724822092534E-009 Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ag 25 15 Bg 5 3 Au 5 2 Bu 25 15 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30825872880 3.1E-06 7.1E-05 etot 2 N N 0 N -382.30825870594 -2.3E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1400.56850839521 (I) Total two-electron terms..... 572.36093421514 (J) Coulomb.................... 630.20457544967 (K) Exchange+Correlation....... -57.84364123453 (L) Electronic energy............ -828.20757418008 (E+I) (N) Total energy................. -382.30825870594 (A+L) SCFE: SCF energy: DFT -382.30825870594 hartrees iterations: 2 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies/symmetry label: -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag 0.41096 Ag end of program scf start of program cutabab2 end of program cutabab2 start of program der1a KE-der 1 2 3 4 5 1 0.000000E+00 0.000000E+00 6.271584E+00 0.000000E+00 0.000000E+00 2 0.000000E+00 0.000000E+00 0.000000E+00 6.271584E+00 0.000000E+00 3 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 6.271584E+00 4 -5.007167E+00 -1.284840E+00 0.000000E+00 0.000000E+00 0.000000E+00 5 0.000000E+00 0.000000E+00 2.826149E-01 0.000000E+00 0.000000E+00 6 0.000000E+00 0.000000E+00 0.000000E+00 2.826149E-01 0.000000E+00 7 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.826149E-01 8 -1.264417E+00 1.002225E+00 0.000000E+00 0.000000E+00 0.000000E+00 9 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-1.619211E-03 1.973022E-02 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 101 102 103 104 105 1 -3.077514E-01 -2.892394E-01 1.549128E-01 0.000000E+00 -2.453634E-01 2 1.054536E-01 1.549128E-01 1.097692E-01 0.000000E+00 8.407586E-02 3 0.000000E+00 0.000000E+00 0.000000E+00 1.628514E-01 0.000000E+00 4 -2.210864E-01 -6.475878E-03 4.283006E-02 0.000000E+00 -2.457563E-01 5 7.575713E-02 4.283006E-02 1.038415E-01 0.000000E+00 8.421047E-02 6 0.000000E+00 0.000000E+00 0.000000E+00 1.185175E-01 0.000000E+00 106 107 108 109 110 1 -7.999434E-02 1.182045E-01 0.000000E+00 0.000000E+00 0.000000E+00 2 1.182045E-01 2.244647E-01 0.000000E+00 0.000000E+00 0.000000E+00 3 0.000000E+00 0.000000E+00 2.649685E-01 0.000000E+00 0.000000E+00 4 6.890884E-02 6.732688E-02 0.000000E+00 0.000000E+00 0.000000E+00 5 6.732688E-02 2.423226E-01 0.000000E+00 0.000000E+00 0.000000E+00 6 0.000000E+00 0.000000E+00 2.653927E-01 0.000000E+00 0.000000E+00 end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.712081E-05 -8.977223E-05 0.000000E+00 2 C2 -3.167973E-04 -2.482129E-04 0.000000E+00 3 C3 -2.037160E-04 1.965154E-05 0.000000E+00 4 C4 -8.712081E-05 8.977223E-05 0.000000E+00 5 C5 3.167973E-04 2.482129E-04 0.000000E+00 6 H6 -2.367390E-05 -7.165791E-06 0.000000E+00 7 H7 -4.186663E-05 -2.571234E-05 0.000000E+00 8 H8 2.367390E-05 7.165791E-06 0.000000E+00 9 C9 -6.318094E-05 1.255564E-04 0.000000E+00 10 C10 8.860165E-05 1.316996E-04 0.000000E+00 11 H11 -1.920401E-05 2.873572E-05 0.000000E+00 12 H12 -7.011923E-05 8.660174E-05 0.000000E+00 13 H13 -3.283481E-06 1.209090E-05 0.000000E+00 14 C14 6.318094E-05 -1.255564E-04 0.000000E+00 15 H15 7.011923E-05 -8.660174E-05 0.000000E+00 16 C16 -8.860165E-05 -1.316996E-04 0.000000E+00 17 H17 1.920401E-05 -2.873572E-05 0.000000E+00 18 H18 3.283481E-06 -1.209090E-05 0.000000E+00 19 C19 2.037160E-04 -1.965154E-05 0.000000E+00 20 H20 4.186663E-05 2.571234E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b Total cpu seconds user: 18.650 user+sys: 19.510 Total elapsed time: 83 seconds Job dvb_sp completed on puffin at Fri Nov 2 20:34:14 2007 cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_un_sp.out0000664000175000017500000017546412106006173021654 0ustar noelnoel00000000000000Job dvb_un_sp started on puffin at Fri Nov 2 20:33:09 2007 jobid: puffin-0-472b7b6f +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: dvb_un_sp Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/dvb_un_sp Input file comments: entry_name: dvb_un_sp Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 1 multiplicity: 2 number of basis functions.... 60 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.23594 737.84464 847.08058 g*cm^2: 1.81390525E-38 1.22521969E-37 1.40661022E-37 rotational constants: cm^(-1): 0.15432310 0.02284713 0.01990086 GHz: 4.62649016 0.68493959 0.59661267 Molecular weight: 130.08 amu Stoichiometry: C10H10 Molecular Point Group: C2h Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: C2h Symmetrized geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees Non-default options chosen: HF Initial guess: read from Jaguar .in file SCF calculation type: UDFT UDFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Forces will be computed, but geometry will not be optimized Vibrational frequencies and related properties will be computed from analytic second derivatives IR intensities will not be computed Non-default print settings: 11= 2 end of program pre start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction read from .in file reading wavefunction from input file Unrestricted initial guess not found. Will try to use restricted guess. 45 orbitals read from .in file virtual orbitals input are ignored Largest Normalization error 1.023129245769638E-007 RMS Normalization error 8.971724822092534E-009 reading wavefunction from input file Unrestricted Spin Properties ... Sz*(Sz+1) .............. 0.750 of initial guess 0.750 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 grid # 4 0 0 0 3756 3756 0 0 3033 grid # 5 0 0 0 426 426 0 0 464 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 grid # 4 3756 3756 3033 0 3033 0 3033 0 grid # 5 426 426 464 0 464 0 464 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 grid # 4 0 0 3756 3033 33945 grid # 5 0 0 426 464 4450 end of program grid start of program scf number of electrons.......... 69 number of alpha electrons.... 35 number of beta electrons..... 34 number of alpha orbitals..... 60 number of beta orbitals...... 60 number of alpha occupied orb.. 35 number of alpha virtual orb... 25 number of beta occupied orb... 34 number of beta virtual orb.... 26 SCF type: UDFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.06476344335 1.3E-03 1.9E-02 etot 2 Y Y 0 N -382.07620215354 1.1E-02 4.7E-04 1.5E-02 etot 3 N Y 0 N -382.08064656480 4.4E-03 1.3E-04 5.1E-03 etot 4 Y Y 0 N -382.08103576020 3.9E-04 1.7E-04 3.0E-03 etot 5 Y Y 0 N -382.08128720376 2.5E-04 7.8E-05 2.4E-03 etot 6 Y Y 0 N -382.08135796375 7.1E-05 5.5E-05 8.7E-04 etot 7 N Y 0 N -382.08137882699 2.1E-05 2.0E-05 3.7E-04 etot 8 N Y 0 N -382.08138244508 3.6E-06 8.8E-06 1.6E-04 etot 9 N Y 0 N -382.08138324019 8.0E-07 4.8E-06 8.5E-05 etot 10 N N 0 N -382.08138344795 2.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1386.55966909868 (I) Total two-electron terms..... 558.57897017659 (L) Electronic energy............ -827.98069892209 (E+I) (N) Total energy................. -382.08138344795 (A+L) Total Coulomb Exchange+Corr. Total two-electron terms 558.57897017659 615.94136458326 -57.36239440667 Hamiltonian 1........ 291.36754362999 311.90218512188 -20.53464149189 Hamiltonian 2........ 283.87854336938 304.03917946138 -20.16063609200 SCFE: SCF energy: UDFT -382.08138344795 hartrees iterations: 10 Alpha HOMO energy: -0.36975 Alpha LUMO energy: -0.17750 Alpha Orbital energies/symmetry label: -10.25358 Bu -10.25353 Ag -10.21931 Bu -10.21927 Ag -10.21792 Bu -10.21782 Ag -10.21773 Bu -10.21772 Ag -10.21537 Bu -10.21537 Ag -1.02078 Ag -0.96193 Bu -0.92165 Ag -0.89905 Bu -0.87687 Bu -0.78726 Ag -0.75962 Ag -0.72274 Bu -0.70380 Ag -0.65031 Ag -0.63512 Bu -0.60375 Bu -0.59604 Bu -0.58791 Ag -0.56839 Bu -0.55243 Bu -0.53736 Ag -0.53365 Au -0.50119 Bu -0.49297 Ag -0.48269 Ag -0.47367 Bg -0.41796 Au -0.39421 Bg -0.36975 Bg -0.17750 Au -0.11128 Au -0.09444 Bg -0.02960 Au 0.06019 Bg 0.13951 Ag 0.14908 Bu 0.17924 Bu 0.19661 Ag 0.21543 Ag Beta HOMO energy: -0.38882 Beta LUMO energy: -0.30054 Beta Orbital energies/symmetry label: -10.25060 Bu -10.25056 Ag -10.21900 Bu -10.21897 Ag -10.21857 Bu -10.21857 Ag -10.21770 Bu -10.21759 Ag -10.21091 Ag -10.21091 Bu -1.01473 Ag -0.95449 Bu -0.91379 Ag -0.89741 Bu -0.86468 Bu -0.78194 Ag -0.75557 Ag -0.71884 Bu -0.70068 Ag -0.64811 Ag -0.63305 Bu -0.60101 Bu -0.59325 Bu -0.58502 Ag -0.56767 Bu -0.54949 Bu -0.53541 Ag -0.51737 Au -0.49958 Bu -0.49148 Ag -0.48112 Ag -0.45085 Bg -0.39103 Bg -0.38882 Au -0.30054 Bg -0.14706 Au -0.10317 Au -0.07373 Bg -0.00823 Au 0.07639 Bg 0.14194 Ag 0.15097 Bu 0.18110 Bu 0.19812 Ag Unrestricted Spin Properties ... Sz*(Sz+1) 0.750 ... 0.778 end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 5.422807E-03 -3.790408E-02 0.000000E+00 2 C2 -2.663193E-02 1.802778E-02 0.000000E+00 3 C3 -1.843720E-02 -2.634525E-02 0.000000E+00 4 C4 -5.422807E-03 3.790408E-02 0.000000E+00 5 C5 2.663193E-02 -1.802778E-02 0.000000E+00 6 H6 -1.890330E-03 -3.942736E-04 0.000000E+00 7 H7 -1.872568E-03 9.707010E-05 0.000000E+00 8 H8 1.890330E-03 3.942736E-04 0.000000E+00 9 C9 -2.297554E-02 -4.405114E-02 0.000000E+00 10 C10 2.349499E-02 1.942120E-02 0.000000E+00 11 H11 4.807050E-03 -1.086023E-04 0.000000E+00 12 H12 -1.871500E-03 1.832654E-04 0.000000E+00 13 H13 -2.195616E-03 4.372808E-03 0.000000E+00 14 C14 2.297554E-02 4.405114E-02 0.000000E+00 15 H15 1.871500E-03 -1.832654E-04 0.000000E+00 16 C16 -2.349499E-02 -1.942120E-02 0.000000E+00 17 H17 -4.807050E-03 1.086023E-04 0.000000E+00 18 H18 2.195616E-03 -4.372808E-03 0.000000E+00 19 C19 1.843720E-02 2.634525E-02 0.000000E+00 20 H20 1.872568E-03 -9.707010E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program cutabab2 end of program cutabab2 start of program der2a end of program der2a start of program grid Turning symmetry off because some of the following programs cannot use it. number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program der2b end of program der2b start of program der2nda end of program der2nda start of program der2ndb end of program der2ndb start of program cphfa WARNING: The diagonal element of A is negative Ignore the scaling matrix 1 vectors produced in CPHF v i j k i g e t c c c r c e o o u i t r r r t d RMS 1 1 5 2 0 N 1.2E-02 1 2 5 2 0 N 2.8E-03 1 3 5 2 0 N 1.8E-03 1 4 5 2 0 N 5.1E-04 1 5 5 2 0 N 3.3E-04 1 6 5 2 0 N 6.7E-05 1 7 5 2 0 N 4.8E-05 end of program cphfa start of program freq harmonic frequencies in cm**-1, reduced masses in amu, force constants in mDyne/A, and normal modes in cartesian coordinates: frequencies -171.00 -141.81 106.56 128.67 215.37 260.01 symmetries Au Bg Au Bu Ag Bg reduc. mass 1.13 0.71 0.84 1.46 1.16 0.82 force const 0.02 0.01 0.01 0.01 0.03 0.03 C1 X 0.00000 0.00000 0.00000 0.05329 0.06710 0.00000 C1 Y 0.00000 0.00000 0.00000 -0.01271 0.01878 0.00000 C1 Z 0.03002 -0.04600 -0.03028 0.00000 0.00000 -0.11543 C2 X 0.00000 0.00000 0.00000 0.05628 0.04466 0.00000 C2 Y 0.00000 0.00000 0.00000 -0.00861 -0.03718 0.00000 C2 Z 0.00459 -0.07554 -0.08999 0.00000 0.00000 -0.06888 C3 X 0.00000 0.00000 0.00000 0.05685 -0.02871 0.00000 C3 Y 0.00000 0.00000 0.00000 -0.01409 -0.05393 0.00000 C3 Z 0.02358 -0.03412 -0.07641 0.00000 0.00000 0.07492 C4 X 0.00000 0.00000 0.00000 0.05329 -0.06709 0.00000 C4 Y 0.00000 0.00000 0.00000 -0.01271 -0.01878 0.00000 C4 Z 0.03002 0.04600 -0.03028 0.00000 0.00000 0.11543 C5 X 0.00000 0.00000 0.00000 0.05628 -0.04466 0.00000 C5 Y 0.00000 0.00000 0.00000 -0.00861 0.03718 0.00000 C5 Z 0.00459 0.07554 -0.08999 0.00000 0.00000 0.06888 H6 X 0.00000 0.00000 0.00000 0.05314 0.07736 0.00000 H6 Y 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0.00000 0.00000 0.02006 0.06496 0.00000 H18 Z -0.08326 0.06112 0.21696 0.00000 0.00000 0.26626 C19 X 0.00000 0.00000 0.00000 0.05685 0.02871 0.00000 C19 Y 0.00000 0.00000 0.00000 -0.01410 0.05393 0.00000 C19 Z 0.02358 0.03412 -0.07641 0.00000 0.00000 -0.07492 H20 X 0.00000 0.00000 0.00000 0.05715 0.04562 0.00000 H20 Y 0.00000 0.00000 0.00000 -0.01464 0.10361 0.00000 H20 Z 0.03426 0.06729 -0.07915 0.00000 0.00000 -0.13186 frequencies 391.88 394.38 403.74 470.19 549.37 558.74 symmetries Au Ag Au Bu Bg Ag reduc. mass 0.84 1.26 1.09 0.92 0.51 0.92 force const 0.08 0.12 0.10 0.12 0.09 0.17 C1 X 0.00000 -0.05804 0.00000 -0.02862 0.00000 0.04559 C1 Y 0.00000 0.06630 0.00000 -0.03259 0.00000 0.06722 C1 Z 0.09987 0.00000 -0.06268 0.00000 0.00670 0.00000 C2 X 0.00000 -0.06602 0.00000 -0.04772 0.00000 0.02276 C2 Y 0.00000 0.02487 0.00000 -0.05571 0.00000 -0.02325 C2 Z 0.02108 0.00000 0.12504 0.00000 -0.07581 0.00000 C3 X 0.00000 -0.00639 0.00000 -0.04777 0.00000 -0.07345 C3 Y 0.00000 0.01882 0.00000 -0.04433 0.00000 -0.04884 C3 Z -0.10673 0.00000 -0.08287 0.00000 0.07413 0.00000 C4 X 0.00000 0.05804 0.00000 -0.02862 0.00000 -0.04559 C4 Y 0.00000 -0.06630 0.00000 -0.03259 0.00000 -0.06722 C4 Z 0.09987 0.00000 -0.06268 0.00000 -0.00670 0.00000 C5 X 0.00000 0.06602 0.00000 -0.04772 0.00000 -0.02276 C5 Y 0.00000 -0.02487 0.00000 -0.05571 0.00000 0.02325 C5 Z 0.02108 0.00000 0.12504 0.00000 0.07581 0.00000 H6 X 0.00000 -0.06112 0.00000 -0.05006 0.00000 0.10486 H6 Y 0.00000 0.01994 0.00000 -0.05377 0.00000 -0.11944 H6 Z -0.01749 0.00000 0.32404 0.00000 -0.14522 0.00000 H7 X 0.00000 0.02476 0.00000 -0.05121 0.00000 -0.08292 H7 Y 0.00000 0.10635 0.00000 -0.04893 0.00000 -0.07313 H7 Z -0.28324 -0.00001 -0.12497 0.00000 0.12118 0.00000 H8 X 0.00000 0.06112 0.00000 -0.05006 0.00000 -0.10486 H8 Y 0.00000 -0.01994 0.00000 -0.05377 0.00000 0.11944 H8 Z -0.01749 0.00000 0.32404 0.00000 0.14523 0.00000 C9 X 0.00000 0.00672 0.00000 0.10130 0.00000 0.10097 C9 Y 0.00000 -0.11617 0.00000 0.01593 0.00000 -0.04699 C9 Z 0.04701 0.00000 -0.00981 0.00000 -0.09040 0.00000 C10 X 0.00000 -0.03263 0.00000 0.02886 0.00000 0.02196 C10 Y 0.00000 -0.09311 0.00000 0.09596 0.00000 0.03436 C10 Z -0.01776 0.00000 0.00604 0.00000 0.01016 0.00000 H11 X 0.00000 -0.02865 0.00000 0.05390 0.00000 0.05228 H11 Y 0.00000 -0.05925 0.00000 0.26339 0.00000 0.24681 H11 Z 0.18005 0.00000 -0.15611 0.00000 -0.26051 0.00000 H12 X 0.00000 -0.00057 0.00000 0.10511 0.00000 0.10907 H12 Y 0.00000 -0.16091 0.00000 0.04072 0.00000 -0.00895 H12 Z -0.11290 0.00000 0.07560 0.00000 0.06123 0.00000 H13 X 0.00000 -0.07010 0.00000 -0.12973 0.00000 -0.17561 H13 Y 0.00000 -0.10673 0.00000 0.04560 0.00000 -0.02971 H13 Z -0.28403 -0.00001 0.17066 0.00000 0.39472 0.00000 C14 X 0.00000 -0.00672 0.00000 0.10130 0.00000 -0.10097 C14 Y 0.00000 0.11617 0.00000 0.01593 0.00000 0.04699 C14 Z 0.04701 0.00000 -0.00981 0.00000 0.09040 0.00000 H15 X 0.00000 0.00057 0.00000 0.10511 0.00000 -0.10907 H15 Y 0.00000 0.16091 0.00000 0.04072 0.00000 0.00895 H15 Z -0.11290 0.00000 0.07560 0.00000 -0.06123 0.00000 C16 X 0.00000 0.03263 0.00000 0.02886 0.00000 -0.02196 C16 Y 0.00000 0.09311 0.00000 0.09596 0.00000 -0.03436 C16 Z -0.01776 0.00000 0.00604 0.00000 -0.01016 0.00000 H17 X 0.00000 0.02865 0.00000 0.05390 0.00000 -0.05228 H17 Y 0.00000 0.05925 0.00000 0.26339 0.00000 -0.24681 H17 Z 0.18005 0.00000 -0.15611 0.00000 0.26051 0.00000 H18 X 0.00000 0.07010 0.00000 -0.12973 0.00000 0.17561 H18 Y 0.00000 0.10673 0.00000 0.04560 0.00000 0.02971 H18 Z -0.28403 -0.00001 0.17066 0.00000 -0.39472 0.00001 C19 X 0.00000 0.00639 0.00000 -0.04777 0.00000 0.07346 C19 Y 0.00000 -0.01882 0.00000 -0.04433 0.00000 0.04884 C19 Z -0.10673 0.00000 -0.08287 0.00000 -0.07413 0.00000 H20 X 0.00000 -0.02476 0.00000 -0.05121 0.00000 0.08292 H20 Y 0.00000 -0.10634 0.00000 -0.04893 0.00000 0.07313 H20 Z -0.28324 -0.00001 -0.12497 0.00000 -0.12118 0.00000 frequencies 633.42 633.78 708.73 794.39 845.12 851.92 symmetries Ag Au Bu Bg Bg Ag 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0.00000 0.10814 H6 Z -0.00007 0.24691 0.00000 0.14444 -0.44520 0.00000 H7 X -0.10726 -0.00003 0.02566 0.00000 0.00000 0.08722 H7 Y 0.05180 0.00001 -0.12377 0.00000 0.00000 -0.10086 H7 Z -0.00007 0.25813 0.00000 -0.15222 -0.43207 0.00000 H8 X -0.08343 -0.00002 0.04548 0.00000 0.00000 -0.06527 H8 Y -0.08942 -0.00002 -0.10997 0.00000 0.00000 -0.10814 H8 Z -0.00006 0.24691 0.00000 -0.14444 0.44520 0.00000 C9 X -0.01717 0.00000 -0.06902 0.00000 0.00000 0.03303 C9 Y 0.00273 0.00000 0.10433 0.00000 0.00000 -0.05442 C9 Z -0.00002 0.08455 0.00000 -0.05167 -0.00556 0.00000 C10 X -0.01307 0.00000 -0.00076 0.00000 0.00000 0.00324 C10 Y -0.00728 0.00000 0.05289 0.00000 0.00000 -0.03688 C10 Z 0.00000 -0.00401 0.00000 0.00194 -0.00116 0.00000 H11 X -0.01642 0.00000 -0.02638 0.00000 0.00000 0.02214 H11 Y -0.03175 -0.00001 -0.13638 0.00000 0.00000 0.09832 H11 Z -0.00006 0.22910 0.00000 -0.11675 0.04814 0.00000 H12 X -0.01684 0.00000 -0.07444 0.00000 0.00000 0.03692 H12 Y 0.00486 0.00000 0.09671 0.00000 0.00000 -0.04883 H12 Z 0.00001 -0.03344 0.00000 0.00038 0.04104 0.00000 H13 X 0.00575 0.00000 0.19119 0.00000 0.00000 -0.14963 H13 Y -0.00128 0.00000 0.11751 0.00000 0.00000 -0.08821 H13 Z 0.00009 -0.34264 0.00000 0.19936 -0.01154 0.00000 C14 X 0.01717 0.00000 -0.06902 0.00000 0.00000 -0.03303 C14 Y -0.00273 0.00000 0.10433 0.00000 0.00000 0.05442 C14 Z -0.00002 0.08455 0.00000 0.05167 0.00556 0.00000 H15 X 0.01684 0.00000 -0.07444 0.00000 0.00000 -0.03692 H15 Y -0.00486 0.00000 0.09671 0.00000 0.00000 0.04883 H15 Z 0.00001 -0.03344 0.00000 -0.00038 -0.04104 0.00000 C16 X 0.01307 0.00000 -0.00076 0.00000 0.00000 -0.00324 C16 Y 0.00728 0.00000 0.05289 0.00000 0.00000 0.03688 C16 Z 0.00000 -0.00401 0.00000 -0.00194 0.00116 0.00000 H17 X 0.01642 0.00000 -0.02638 0.00000 0.00000 -0.02214 H17 Y 0.03175 0.00001 -0.13638 0.00000 0.00000 -0.09832 H17 Z -0.00006 0.22909 0.00000 0.11675 -0.04814 0.00000 H18 X -0.00575 0.00000 0.19119 0.00000 0.00000 0.14963 H18 Y 0.00128 0.00000 0.11751 0.00000 0.00000 0.08821 H18 Z 0.00009 -0.34263 0.00000 -0.19936 0.01154 0.00000 C19 X 0.09187 0.00002 0.04129 0.00000 0.00000 -0.11461 C19 Y -0.09632 -0.00003 -0.07652 0.00000 0.00000 -0.00209 C19 Z 0.00000 -0.00338 0.00000 0.06350 -0.06572 0.00000 H20 X 0.10726 0.00003 0.02566 0.00000 0.00000 -0.08722 H20 Y -0.05180 -0.00001 -0.12377 0.00000 0.00000 0.10086 H20 Z -0.00007 0.25813 0.00000 0.15222 0.43207 0.00000 frequencies 890.50 999.07 999.20 1028.86 1032.89 1042.96 symmetries Au Bg Au Bg Au Au reduc. mass 0.44 0.47 0.47 0.18 0.18 0.20 force const 0.20 0.28 0.28 0.12 0.11 0.13 C1 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C1 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C1 Z -0.09340 0.00286 0.00136 0.00300 -0.01014 0.01158 C2 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C2 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C2 Z 0.06381 -0.00712 -0.00205 -0.06254 0.05164 0.05404 C3 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C3 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C3 Z 0.05763 -0.00146 0.00117 0.05376 -0.04935 -0.05963 C4 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C4 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C4 Z -0.09340 -0.00286 0.00135 -0.00300 -0.01014 0.01157 C5 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C5 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C5 Z 0.06381 0.00712 -0.00205 0.06254 0.05164 0.05406 H6 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H6 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H6 Z -0.37394 0.03342 -0.01006 0.36324 -0.31180 -0.27189 H7 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H7 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H7 Z -0.36046 0.00372 0.01241 -0.34503 0.30188 0.31189 H8 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H8 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H8 Z -0.37394 -0.03342 -0.01007 -0.36327 -0.31177 -0.27198 C9 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C9 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C9 Z 0.03244 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-0.12401 -0.33076 -0.40218 0.40916 C16 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C16 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C16 Z 0.00187 0.09898 0.09859 -0.01902 -0.02154 0.01884 H17 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H17 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H17 Z 0.06814 -0.46967 -0.47198 -0.07082 -0.09806 0.09997 H18 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H18 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H18 Z -0.12281 -0.37112 -0.37186 0.15223 0.17006 -0.15819 C19 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C19 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C19 Z 0.05763 0.00146 0.00117 -0.05377 -0.04935 -0.05965 H20 X 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H20 Y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H20 Z -0.36046 -0.00373 0.01240 0.34505 0.30186 0.31200 frequencies 1043.62 1065.00 1077.46 1081.06 1193.11 1253.41 symmetries Bg Bu Ag Bu Bu Ag reduc. mass 0.21 0.72 0.29 0.43 0.31 0.30 force 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0.00000 0.00000 0.00000 H7 X 0.00000 -0.14075 0.00920 -0.12770 -0.05551 -0.18868 H7 Y 0.00000 -0.05031 -0.06309 -0.23573 -0.32419 -0.41630 H7 Z 0.28158 0.00000 0.00000 0.00000 0.00000 0.00000 H8 X 0.00000 0.17290 -0.08235 0.18463 -0.25090 0.25334 H8 Y 0.00000 -0.09038 0.01577 -0.06671 0.40254 -0.25642 H8 Z 0.22593 0.00000 0.00000 0.00000 0.00000 0.00000 C9 X 0.00000 0.02738 0.04576 -0.04045 0.00542 0.03081 C9 Y 0.00000 -0.02118 -0.02958 0.02359 -0.00595 -0.02092 C9 Z -0.06806 0.00000 0.00000 0.00000 0.00000 0.00000 C10 X 0.00000 -0.02696 -0.03760 0.03239 -0.00266 -0.01108 C10 Y 0.00000 0.05029 0.07062 -0.04067 0.02034 -0.00601 C10 Z 0.02193 0.00000 0.00000 0.00000 0.00000 0.00000 H11 X 0.00000 -0.06074 -0.08424 0.06705 -0.00762 -0.02077 H11 Y 0.00000 -0.20972 -0.29104 0.21987 -0.02269 -0.06576 H11 Z 0.12664 0.00000 0.00000 0.00000 0.00000 0.00000 H12 X 0.00000 -0.00034 0.00141 -0.00474 0.00462 0.01733 H12 Y 0.00000 -0.15952 -0.25321 0.21277 -0.00453 -0.11864 H12 Z 0.46867 0.00000 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0.04128 -0.12593 -0.12536 H15 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C16 X 0.02438 0.07544 0.02967 0.02933 0.01562 0.01593 C16 Y 0.02673 0.09198 0.03530 0.03494 0.01293 0.01312 C16 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H17 X 0.01672 0.05769 -0.45883 -0.45665 -0.16603 -0.17472 H17 Y -0.06144 -0.17912 0.06557 0.06512 0.02740 0.02866 H17 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H18 X -0.07054 -0.16736 0.14662 0.14583 0.03910 0.04151 H18 Y 0.00072 0.03284 -0.43193 -0.42948 -0.11480 -0.12160 H18 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C19 X 0.00107 -0.01143 0.00115 0.00046 -0.00134 -0.00128 C19 Y 0.11818 -0.02938 -0.00019 -0.00042 0.00044 0.00060 C19 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H20 X -0.09012 0.01051 -0.01268 -0.00463 0.01529 0.01637 H20 Y -0.12300 0.03639 0.00413 0.00172 -0.00454 -0.00478 H20 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 frequencies 3478.04 3479.72 3493.40 3496.86 3590.11 3590.17 symmetries Bu Ag Bu Ag Bu Ag reduc. mass 0.29 0.28 0.29 0.28 0.27 0.27 force const 2.06 1.98 2.08 2.00 2.05 2.05 C1 X -0.00055 0.00428 0.00347 0.00145 -0.00018 0.00017 C1 Y -0.00192 0.00153 0.00030 -0.00207 -0.00026 0.00033 C1 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C2 X -0.02463 -0.02565 -0.03901 -0.03899 -0.00031 0.00035 C2 Y -0.01687 -0.01783 -0.03536 -0.03457 -0.00029 0.00030 C2 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C3 X 0.04977 0.04893 -0.02849 -0.03071 0.00002 0.00012 C3 Y -0.01530 -0.01463 0.01296 0.01298 0.00001 -0.00007 C3 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C4 X -0.00055 -0.00428 0.00347 -0.00145 -0.00018 -0.00017 C4 Y -0.00192 -0.00153 0.00030 0.00207 -0.00026 -0.00033 C4 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C5 X -0.02462 0.02565 -0.03901 0.03899 -0.00031 -0.00035 C5 Y -0.01687 0.01784 -0.03536 0.03457 -0.00029 -0.00030 C5 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H6 X 0.25881 0.27273 0.44322 0.43452 0.00501 -0.00510 H6 Y 0.21747 0.22942 0.37529 0.36802 0.00396 -0.00416 H6 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H7 X -0.55040 -0.54019 0.31875 0.33520 0.00014 -0.00057 H7 Y 0.18726 0.18390 -0.10968 -0.11524 0.00003 0.00015 H7 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H8 X 0.25878 -0.27277 0.44323 -0.43450 0.00501 0.00510 H8 Y 0.21745 -0.22945 0.37530 -0.36801 0.00396 0.00416 H8 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C9 X -0.00198 -0.00129 -0.00007 0.00092 -0.00272 -0.00274 C9 Y 0.00052 0.00021 0.00003 -0.00011 0.00020 0.00032 C9 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C10 X -0.00047 0.00041 -0.00021 0.00023 -0.05066 -0.05069 C10 Y -0.00129 0.00106 -0.00140 0.00147 0.04405 0.04403 C10 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H11 X 0.01129 -0.00876 0.00931 -0.01138 0.45464 0.45371 H11 Y -0.00182 0.00169 -0.00180 0.00200 -0.06447 -0.06433 H11 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H12 X 0.02180 0.01546 -0.00032 -0.00784 0.03085 0.03151 H12 Y -0.00332 -0.00321 0.00034 0.00047 -0.00386 -0.00404 H12 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H13 X -0.00516 0.00368 -0.00527 0.00619 0.15060 0.15083 H13 Y 0.01555 -0.01044 0.01521 -0.01819 -0.45591 -0.45664 H13 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C14 X -0.00197 0.00129 -0.00007 -0.00092 -0.00272 0.00274 C14 Y 0.00052 -0.00021 0.00003 0.00011 0.00020 -0.00032 C14 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H15 X 0.02179 -0.01546 -0.00032 0.00784 0.03085 -0.03151 H15 Y -0.00332 0.00321 0.00034 -0.00047 -0.00386 0.00404 H15 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C16 X -0.00047 -0.00041 -0.00021 -0.00023 -0.05066 0.05069 C16 Y -0.00129 -0.00106 -0.00140 -0.00147 0.04404 -0.04403 C16 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H17 X 0.01129 0.00875 0.00931 0.01138 0.45461 -0.45374 H17 Y -0.00182 -0.00169 -0.00180 -0.00200 -0.06447 0.06433 H17 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H18 X -0.00516 -0.00368 -0.00527 -0.00619 0.15059 -0.15084 H18 Y 0.01555 0.01043 0.01521 0.01819 -0.45588 0.45667 H18 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C19 X 0.04976 -0.04894 -0.02849 0.03071 0.00002 -0.00012 C19 Y -0.01530 0.01464 0.01296 -0.01298 0.00001 0.00007 C19 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H20 X -0.55033 0.54026 0.31876 -0.33519 0.00014 0.00057 H20 Y 0.18723 -0.18393 -0.10969 0.11524 0.00003 -0.00015 H20 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Thermochemical properties at 1.0000 atm rotational symmetry number: 2 rotational temperatures (K): 0.222036 0.032872 0.028633 2 vibrational frequencies below 10.0 cm-1 not included in zero-point energy or thermochemical analysis. Set opt403 to change the frequency cutoff value. vibrational temperatures: mode: 3 4 5 6 7 8 temp. (K): 153.32 185.13 309.87 374.10 563.82 567.42 mode: 9 10 11 12 13 14 temp. (K): 580.89 676.50 790.42 803.90 911.35 911.86 mode: 15 16 17 18 19 20 temp. (K): 1019.71 1142.95 1215.94 1225.72 1281.23 1437.43 mode: 21 22 23 24 25 26 temp. (K): 1437.63 1480.29 1486.10 1500.59 1501.54 1532.30 mode: 27 28 29 30 31 32 temp. (K): 1550.23 1555.40 1716.62 1803.38 1826.60 1849.45 mode: 33 34 35 36 37 38 temp. (K): 1978.69 2016.96 2041.47 2117.62 2144.56 2192.75 mode: 39 40 41 42 43 44 temp. (K): 2223.80 2287.26 2288.91 2436.59 2451.49 2535.52 mode: 45 46 47 48 49 50 temp. (K): 4946.14 4947.80 4988.37 4989.29 5004.11 5006.53 mode: 51 52 53 54 temp. (K): 5026.21 5031.20 5165.37 5165.44 Thermodynamic properties calculated assuming an ideal gas In the table below, the units for temperature are kelvins, the units for U, H, and G are kcal/mol and the units for Cv and S are cal/(mol K) The zero point energy (ZPE): 109.672 kcal/mol is not included in U, H, or G in the table below T = 298.15 K U Cv S H G --------- --------- --------- --------- --------- trans. 0.889 2.981 40.502 1.481 -10.594 rot. 0.889 2.981 28.143 0.889 -7.502 vib. 3.155 25.041 17.460 3.155 -2.051 elec. 0.000 0.000 1.377 0.000 -0.411 total 4.932 31.003 87.482 5.524 -20.558 Total internal energy, Utot (SCFE + ZPE + U): -381.898751 hartrees Total enthalpy, Htot (Utot + pV): -381.897807 hartrees Total Gibbs free energy, Gtot (Htot - T*S): -381.939372 hartrees end of program freq Total cpu seconds user: 3837.750 user+sys: 3863.000 Total elapsed time: 4912 seconds Job dvb_un_sp completed on puffin at Fri Nov 2 21:55:01 2007 cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_sp_b.out0000664000175000017500000455767212106006173021464 0ustar noelnoel00000000000000Job dvb_sp_b started on puffin at Fri Nov 2 20:32:38 2007 jobid: puffin-0-472b7b50 +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: dvb_sp_b Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/dvb_sp_b Input file comments: entry_name: dvb_sp_b Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 0 multiplicity: 1 number of basis functions.... 60 Basis set name for each atom Atom Basis C1 sto-3g C2 sto-3g C3 sto-3g C4 sto-3g C5 sto-3g H6 sto-3g H7 sto-3g H8 sto-3g C9 sto-3g C10 sto-3g H11 sto-3g H12 sto-3g H13 sto-3g C14 sto-3g H15 sto-3g C16 sto-3g H17 sto-3g H18 sto-3g C19 sto-3g H20 sto-3g Gaussian Functions - Shell information s j h c i n e o s f l n h s atom l t l l h z coef rcoef -------- --- --- -- -- --- ---------- ---------- --------- C1 1 3 0 1 0 71.6168373 0.1543290 2.7078144 C1 2 -1 0 1 0 13.0450963 0.5353281 2.6188802 C1 3 -1 0 1 0 3.5305122 0.4446345 0.8161906 C1 4 2 2 1 1 2.9412494 -0.2956454 -0.4732386 C1 5 -4 2 1 1 0.6834831 1.1815287 0.6329949 C1 6 2 -1 2 2 2.9412494 0.2213487 1.2152952 C1 7 -6 -1 2 2 0.6834831 0.8627064 0.7642102 C1 8 1 1 1 1 0.2222899 1.0000000 0.2307278 C1 9 1 -1 2 2 0.2222899 1.0000000 0.2175654 C2 1 3 0 1 5 71.6168373 0.1543290 2.7078144 C2 2 -1 0 1 5 13.0450963 0.5353281 2.6188802 C2 3 -1 0 1 5 3.5305122 0.4446345 0.8161906 C2 4 2 2 1 6 2.9412494 -0.2956454 -0.4732386 C2 5 -4 2 1 6 0.6834831 1.1815287 0.6329949 C2 6 2 -1 2 7 2.9412494 0.2213487 1.2152952 C2 7 -6 -1 2 7 0.6834831 0.8627064 0.7642102 C2 8 1 1 1 6 0.2222899 1.0000000 0.2307278 C2 9 1 -1 2 7 0.2222899 1.0000000 0.2175654 C3 1 3 0 1 10 71.6168373 0.1543290 2.7078144 C3 2 -1 0 1 10 13.0450963 0.5353281 2.6188802 C3 3 -1 0 1 10 3.5305122 0.4446345 0.8161906 C3 4 2 2 1 11 2.9412494 -0.2956454 -0.4732386 C3 5 -4 2 1 11 0.6834831 1.1815287 0.6329949 C3 6 2 -1 2 12 2.9412494 0.2213487 1.2152952 C3 7 -6 -1 2 12 0.6834831 0.8627064 0.7642102 C3 8 1 1 1 11 0.2222899 1.0000000 0.2307278 C3 9 1 -1 2 12 0.2222899 1.0000000 0.2175654 C4 1 3 0 1 15 71.6168373 0.1543290 2.7078144 C4 2 -1 0 1 15 13.0450963 0.5353281 2.6188802 C4 3 -1 0 1 15 3.5305122 0.4446345 0.8161906 C4 4 2 2 1 16 2.9412494 -0.2956454 -0.4732386 C4 5 -4 2 1 16 0.6834831 1.1815287 0.6329949 C4 6 2 -1 2 17 2.9412494 0.2213487 1.2152952 C4 7 -6 -1 2 17 0.6834831 0.8627064 0.7642102 C4 8 1 1 1 16 0.2222899 1.0000000 0.2307278 C4 9 1 -1 2 17 0.2222899 1.0000000 0.2175654 C5 1 3 0 1 20 71.6168373 0.1543290 2.7078144 C5 2 -1 0 1 20 13.0450963 0.5353281 2.6188802 C5 3 -1 0 1 20 3.5305122 0.4446345 0.8161906 C5 4 2 2 1 21 2.9412494 -0.2956454 -0.4732386 C5 5 -4 2 1 21 0.6834831 1.1815287 0.6329949 C5 6 2 -1 2 22 2.9412494 0.2213487 1.2152952 C5 7 -6 -1 2 22 0.6834831 0.8627064 0.7642102 C5 8 1 1 1 21 0.2222899 1.0000000 0.2307278 C5 9 1 -1 2 22 0.2222899 1.0000000 0.2175654 H6 1 2 0 1 25 3.4252509 0.2405014 0.4315658 H6 2 -1 0 1 25 0.6239137 0.8342385 0.4173916 H6 3 1 0 1 25 0.1688554 1.0000000 0.1877355 H7 1 2 0 1 26 3.4252509 0.2405014 0.4315658 H7 2 -1 0 1 26 0.6239137 0.8342385 0.4173916 H7 3 1 0 1 26 0.1688554 1.0000000 0.1877355 H8 1 2 0 1 27 3.4252509 0.2405014 0.4315658 H8 2 -1 0 1 27 0.6239137 0.8342385 0.4173916 H8 3 1 0 1 27 0.1688554 1.0000000 0.1877355 C9 1 3 0 1 28 71.6168373 0.1543290 2.7078144 C9 2 -1 0 1 28 13.0450963 0.5353281 2.6188802 C9 3 -1 0 1 28 3.5305122 0.4446345 0.8161906 C9 4 2 2 1 29 2.9412494 -0.2956454 -0.4732386 C9 5 -4 2 1 29 0.6834831 1.1815287 0.6329949 C9 6 2 -1 2 30 2.9412494 0.2213487 1.2152952 C9 7 -6 -1 2 30 0.6834831 0.8627064 0.7642102 C9 8 1 1 1 29 0.2222899 1.0000000 0.2307278 C9 9 1 -1 2 30 0.2222899 1.0000000 0.2175654 C10 1 3 0 1 33 71.6168373 0.1543290 2.7078144 C10 2 -1 0 1 33 13.0450963 0.5353281 2.6188802 C10 3 -1 0 1 33 3.5305122 0.4446345 0.8161906 C10 4 2 2 1 34 2.9412494 -0.2956454 -0.4732386 C10 5 -4 2 1 34 0.6834831 1.1815287 0.6329949 C10 6 2 -1 2 35 2.9412494 0.2213487 1.2152952 C10 7 -6 -1 2 35 0.6834831 0.8627064 0.7642102 C10 8 1 1 1 34 0.2222899 1.0000000 0.2307278 C10 9 1 -1 2 35 0.2222899 1.0000000 0.2175654 H11 1 2 0 1 38 3.4252509 0.2405014 0.4315658 H11 2 -1 0 1 38 0.6239137 0.8342385 0.4173916 H11 3 1 0 1 38 0.1688554 1.0000000 0.1877355 H12 1 2 0 1 39 3.4252509 0.2405014 0.4315658 H12 2 -1 0 1 39 0.6239137 0.8342385 0.4173916 H12 3 1 0 1 39 0.1688554 1.0000000 0.1877355 H13 1 2 0 1 40 3.4252509 0.2405014 0.4315658 H13 2 -1 0 1 40 0.6239137 0.8342385 0.4173916 H13 3 1 0 1 40 0.1688554 1.0000000 0.1877355 C14 1 3 0 1 41 71.6168373 0.1543290 2.7078144 C14 2 -1 0 1 41 13.0450963 0.5353281 2.6188802 C14 3 -1 0 1 41 3.5305122 0.4446345 0.8161906 C14 4 2 2 1 42 2.9412494 -0.2956454 -0.4732386 C14 5 -4 2 1 42 0.6834831 1.1815287 0.6329949 C14 6 2 -1 2 43 2.9412494 0.2213487 1.2152952 C14 7 -6 -1 2 43 0.6834831 0.8627064 0.7642102 C14 8 1 1 1 42 0.2222899 1.0000000 0.2307278 C14 9 1 -1 2 43 0.2222899 1.0000000 0.2175654 H15 1 2 0 1 46 3.4252509 0.2405014 0.4315658 H15 2 -1 0 1 46 0.6239137 0.8342385 0.4173916 H15 3 1 0 1 46 0.1688554 1.0000000 0.1877355 C16 1 3 0 1 47 71.6168373 0.1543290 2.7078144 C16 2 -1 0 1 47 13.0450963 0.5353281 2.6188802 C16 3 -1 0 1 47 3.5305122 0.4446345 0.8161906 C16 4 2 2 1 48 2.9412494 -0.2956454 -0.4732386 C16 5 -4 2 1 48 0.6834831 1.1815287 0.6329949 C16 6 2 -1 2 49 2.9412494 0.2213487 1.2152952 C16 7 -6 -1 2 49 0.6834831 0.8627064 0.7642102 C16 8 1 1 1 48 0.2222899 1.0000000 0.2307278 C16 9 1 -1 2 49 0.2222899 1.0000000 0.2175654 H17 1 2 0 1 52 3.4252509 0.2405014 0.4315658 H17 2 -1 0 1 52 0.6239137 0.8342385 0.4173916 H17 3 1 0 1 52 0.1688554 1.0000000 0.1877355 H18 1 2 0 1 53 3.4252509 0.2405014 0.4315658 H18 2 -1 0 1 53 0.6239137 0.8342385 0.4173916 H18 3 1 0 1 53 0.1688554 1.0000000 0.1877355 C19 1 3 0 1 54 71.6168373 0.1543290 2.7078144 C19 2 -1 0 1 54 13.0450963 0.5353281 2.6188802 C19 3 -1 0 1 54 3.5305122 0.4446345 0.8161906 C19 4 2 2 1 55 2.9412494 -0.2956454 -0.4732386 C19 5 -4 2 1 55 0.6834831 1.1815287 0.6329949 C19 6 2 -1 2 56 2.9412494 0.2213487 1.2152952 C19 7 -6 -1 2 56 0.6834831 0.8627064 0.7642102 C19 8 1 1 1 55 0.2222899 1.0000000 0.2307278 C19 9 1 -1 2 56 0.2222899 1.0000000 0.2175654 H20 1 2 0 1 59 3.4252509 0.2405014 0.4315658 H20 2 -1 0 1 59 0.6239137 0.8342385 0.4173916 H20 3 1 0 1 59 0.1688554 1.0000000 0.1877355 Gaussian Functions - Normalized coefficients s h t e y l p f atom l e n z rcoef rmfac rcoef*rmfac -------- --- --- --- --------- ---------- ---------- ----------- C1 1 S 1 71.616837 2.707814 1.000000 2.707814 C1 2 S 1 13.045096 2.618880 1.000000 2.618880 C1 3 S 1 3.530512 0.816191 1.000000 0.816191 C1 4 S 2 2.941249 -0.473239 1.000000 -0.473239 C1 5 S 2 0.683483 0.632995 1.000000 0.632995 C1 6 X 3 2.941249 1.215295 1.000000 1.215295 Y 4 1.000000 1.215295 Z 5 1.000000 1.215295 C1 7 X 3 0.683483 0.764210 1.000000 0.764210 Y 4 1.000000 0.764210 Z 5 1.000000 0.764210 C1 8 S 2 0.222290 0.230728 1.000000 0.230728 C1 9 X 3 0.222290 0.217565 1.000000 0.217565 Y 4 1.000000 0.217565 Z 5 1.000000 0.217565 C2 1 S 6 71.616837 2.707814 1.000000 2.707814 C2 2 S 6 13.045096 2.618880 1.000000 2.618880 C2 3 S 6 3.530512 0.816191 1.000000 0.816191 C2 4 S 7 2.941249 -0.473239 1.000000 -0.473239 C2 5 S 7 0.683483 0.632995 1.000000 0.632995 C2 6 X 8 2.941249 1.215295 1.000000 1.215295 Y 9 1.000000 1.215295 Z 10 1.000000 1.215295 C2 7 X 8 0.683483 0.764210 1.000000 0.764210 Y 9 1.000000 0.764210 Z 10 1.000000 0.764210 C2 8 S 7 0.222290 0.230728 1.000000 0.230728 C2 9 X 8 0.222290 0.217565 1.000000 0.217565 Y 9 1.000000 0.217565 Z 10 1.000000 0.217565 C3 1 S 11 71.616837 2.707814 1.000000 2.707814 C3 2 S 11 13.045096 2.618880 1.000000 2.618880 C3 3 S 11 3.530512 0.816191 1.000000 0.816191 C3 4 S 12 2.941249 -0.473239 1.000000 -0.473239 C3 5 S 12 0.683483 0.632995 1.000000 0.632995 C3 6 X 13 2.941249 1.215295 1.000000 1.215295 Y 14 1.000000 1.215295 Z 15 1.000000 1.215295 C3 7 X 13 0.683483 0.764210 1.000000 0.764210 Y 14 1.000000 0.764210 Z 15 1.000000 0.764210 C3 8 S 12 0.222290 0.230728 1.000000 0.230728 C3 9 X 13 0.222290 0.217565 1.000000 0.217565 Y 14 1.000000 0.217565 Z 15 1.000000 0.217565 C4 1 S 16 71.616837 2.707814 1.000000 2.707814 C4 2 S 16 13.045096 2.618880 1.000000 2.618880 C4 3 S 16 3.530512 0.816191 1.000000 0.816191 C4 4 S 17 2.941249 -0.473239 1.000000 -0.473239 C4 5 S 17 0.683483 0.632995 1.000000 0.632995 C4 6 X 18 2.941249 1.215295 1.000000 1.215295 Y 19 1.000000 1.215295 Z 20 1.000000 1.215295 C4 7 X 18 0.683483 0.764210 1.000000 0.764210 Y 19 1.000000 0.764210 Z 20 1.000000 0.764210 C4 8 S 17 0.222290 0.230728 1.000000 0.230728 C4 9 X 18 0.222290 0.217565 1.000000 0.217565 Y 19 1.000000 0.217565 Z 20 1.000000 0.217565 C5 1 S 21 71.616837 2.707814 1.000000 2.707814 C5 2 S 21 13.045096 2.618880 1.000000 2.618880 C5 3 S 21 3.530512 0.816191 1.000000 0.816191 C5 4 S 22 2.941249 -0.473239 1.000000 -0.473239 C5 5 S 22 0.683483 0.632995 1.000000 0.632995 C5 6 X 23 2.941249 1.215295 1.000000 1.215295 Y 24 1.000000 1.215295 Z 25 1.000000 1.215295 C5 7 X 23 0.683483 0.764210 1.000000 0.764210 Y 24 1.000000 0.764210 Z 25 1.000000 0.764210 C5 8 S 22 0.222290 0.230728 1.000000 0.230728 C5 9 X 23 0.222290 0.217565 1.000000 0.217565 Y 24 1.000000 0.217565 Z 25 1.000000 0.217565 H6 1 S 26 3.425251 0.431566 1.000000 0.431566 H6 2 S 26 0.623914 0.417392 1.000000 0.417392 H6 3 S 26 0.168855 0.187735 1.000000 0.187735 H7 1 S 27 3.425251 0.431566 1.000000 0.431566 H7 2 S 27 0.623914 0.417392 1.000000 0.417392 H7 3 S 27 0.168855 0.187735 1.000000 0.187735 H8 1 S 28 3.425251 0.431566 1.000000 0.431566 H8 2 S 28 0.623914 0.417392 1.000000 0.417392 H8 3 S 28 0.168855 0.187735 1.000000 0.187735 C9 1 S 29 71.616837 2.707814 1.000000 2.707814 C9 2 S 29 13.045096 2.618880 1.000000 2.618880 C9 3 S 29 3.530512 0.816191 1.000000 0.816191 C9 4 S 30 2.941249 -0.473239 1.000000 -0.473239 C9 5 S 30 0.683483 0.632995 1.000000 0.632995 C9 6 X 31 2.941249 1.215295 1.000000 1.215295 Y 32 1.000000 1.215295 Z 33 1.000000 1.215295 C9 7 X 31 0.683483 0.764210 1.000000 0.764210 Y 32 1.000000 0.764210 Z 33 1.000000 0.764210 C9 8 S 30 0.222290 0.230728 1.000000 0.230728 C9 9 X 31 0.222290 0.217565 1.000000 0.217565 Y 32 1.000000 0.217565 Z 33 1.000000 0.217565 C10 1 S 34 71.616837 2.707814 1.000000 2.707814 C10 2 S 34 13.045096 2.618880 1.000000 2.618880 C10 3 S 34 3.530512 0.816191 1.000000 0.816191 C10 4 S 35 2.941249 -0.473239 1.000000 -0.473239 C10 5 S 35 0.683483 0.632995 1.000000 0.632995 C10 6 X 36 2.941249 1.215295 1.000000 1.215295 Y 37 1.000000 1.215295 Z 38 1.000000 1.215295 C10 7 X 36 0.683483 0.764210 1.000000 0.764210 Y 37 1.000000 0.764210 Z 38 1.000000 0.764210 C10 8 S 35 0.222290 0.230728 1.000000 0.230728 C10 9 X 36 0.222290 0.217565 1.000000 0.217565 Y 37 1.000000 0.217565 Z 38 1.000000 0.217565 H11 1 S 39 3.425251 0.431566 1.000000 0.431566 H11 2 S 39 0.623914 0.417392 1.000000 0.417392 H11 3 S 39 0.168855 0.187735 1.000000 0.187735 H12 1 S 40 3.425251 0.431566 1.000000 0.431566 H12 2 S 40 0.623914 0.417392 1.000000 0.417392 H12 3 S 40 0.168855 0.187735 1.000000 0.187735 H13 1 S 41 3.425251 0.431566 1.000000 0.431566 H13 2 S 41 0.623914 0.417392 1.000000 0.417392 H13 3 S 41 0.168855 0.187735 1.000000 0.187735 C14 1 S 42 71.616837 2.707814 1.000000 2.707814 C14 2 S 42 13.045096 2.618880 1.000000 2.618880 C14 3 S 42 3.530512 0.816191 1.000000 0.816191 C14 4 S 43 2.941249 -0.473239 1.000000 -0.473239 C14 5 S 43 0.683483 0.632995 1.000000 0.632995 C14 6 X 44 2.941249 1.215295 1.000000 1.215295 Y 45 1.000000 1.215295 Z 46 1.000000 1.215295 C14 7 X 44 0.683483 0.764210 1.000000 0.764210 Y 45 1.000000 0.764210 Z 46 1.000000 0.764210 C14 8 S 43 0.222290 0.230728 1.000000 0.230728 C14 9 X 44 0.222290 0.217565 1.000000 0.217565 Y 45 1.000000 0.217565 Z 46 1.000000 0.217565 H15 1 S 47 3.425251 0.431566 1.000000 0.431566 H15 2 S 47 0.623914 0.417392 1.000000 0.417392 H15 3 S 47 0.168855 0.187735 1.000000 0.187735 C16 1 S 48 71.616837 2.707814 1.000000 2.707814 C16 2 S 48 13.045096 2.618880 1.000000 2.618880 C16 3 S 48 3.530512 0.816191 1.000000 0.816191 C16 4 S 49 2.941249 -0.473239 1.000000 -0.473239 C16 5 S 49 0.683483 0.632995 1.000000 0.632995 C16 6 X 50 2.941249 1.215295 1.000000 1.215295 Y 51 1.000000 1.215295 Z 52 1.000000 1.215295 C16 7 X 50 0.683483 0.764210 1.000000 0.764210 Y 51 1.000000 0.764210 Z 52 1.000000 0.764210 C16 8 S 49 0.222290 0.230728 1.000000 0.230728 C16 9 X 50 0.222290 0.217565 1.000000 0.217565 Y 51 1.000000 0.217565 Z 52 1.000000 0.217565 H17 1 S 53 3.425251 0.431566 1.000000 0.431566 H17 2 S 53 0.623914 0.417392 1.000000 0.417392 H17 3 S 53 0.168855 0.187735 1.000000 0.187735 H18 1 S 54 3.425251 0.431566 1.000000 0.431566 H18 2 S 54 0.623914 0.417392 1.000000 0.417392 H18 3 S 54 0.168855 0.187735 1.000000 0.187735 C19 1 S 55 71.616837 2.707814 1.000000 2.707814 C19 2 S 55 13.045096 2.618880 1.000000 2.618880 C19 3 S 55 3.530512 0.816191 1.000000 0.816191 C19 4 S 56 2.941249 -0.473239 1.000000 -0.473239 C19 5 S 56 0.683483 0.632995 1.000000 0.632995 C19 6 X 57 2.941249 1.215295 1.000000 1.215295 Y 58 1.000000 1.215295 Z 59 1.000000 1.215295 C19 7 X 57 0.683483 0.764210 1.000000 0.764210 Y 58 1.000000 0.764210 Z 59 1.000000 0.764210 C19 8 S 56 0.222290 0.230728 1.000000 0.230728 C19 9 X 57 0.222290 0.217565 1.000000 0.217565 Y 58 1.000000 0.217565 Z 59 1.000000 0.217565 H20 1 S 60 3.425251 0.431566 1.000000 0.431566 H20 2 S 60 0.623914 0.417392 1.000000 0.417392 H20 3 S 60 0.168855 0.187735 1.000000 0.187735 Effective Core Potential Atom Electrons represented by ECP C1 0 C2 0 C3 0 C4 0 C5 0 H6 0 H7 0 H8 0 C9 0 C10 0 H11 0 H12 0 H13 0 C14 0 H15 0 C16 0 H17 0 H18 0 C19 0 H20 0 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.23594 737.84464 847.08058 g*cm^2: 1.81390525E-38 1.22521969E-37 1.40661022E-37 rotational constants: cm^(-1): 0.15432310 0.02284713 0.01990086 GHz: 4.62649016 0.68493959 0.59661267 Molecular weight: 130.08 amu Stoichiometry: C10H10 Molecular Point Group: C2h Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: C2h Symmetrized geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees Non-default options chosen: HF Initial guess: read from Jaguar .in file SCF calculation type: DFT DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Forces will be computed, but geometry will not be optimized Non-default print settings: 1= 2 11= 2 18= 2 19= 2 end of program pre start of program onee olap 1 2 3 4 5 1 1.000000E+00 2 2.483624E-01 1.000000E+00 3 0.000000E+00 0.000000E+00 1.000000E+00 4 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 6 5.850661E-07 3.564737E-02 -5.552119E-02 2.036477E-02 0.000000E+00 7 3.564737E-02 3.541460E-01 -3.569455E-01 1.309250E-01 0.000000E+00 8 5.552119E-02 3.569455E-01 -2.638456E-01 1.719623E-01 0.000000E+00 9 -2.036477E-02 -1.309250E-01 1.719623E-01 1.419067E-01 0.000000E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.049812E-01 11 0.000000E+00 1.593342E-03 -2.420508E-03 2.833612E-03 0.000000E+00 12 1.593342E-03 5.633001E-02 -5.435220E-02 6.362839E-02 0.000000E+00 13 2.420508E-03 5.435220E-02 -3.436420E-02 6.759050E-02 0.000000E+00 14 -2.833612E-03 -6.362839E-02 6.759050E-02 -5.575354E-02 0.000000E+00 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.337249E-02 16 0.000000E+00 2.981925E-04 -1.528063E-04 7.995749E-04 0.000000E+00 17 2.981925E-04 2.168354E-02 -6.655880E-03 3.482758E-02 0.000000E+00 18 1.528063E-04 6.655880E-03 6.047805E-03 1.147923E-02 0.000000E+00 19 -7.995749E-04 -3.482758E-02 1.147923E-02 -5.182467E-02 0.000000E+00 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8.241596E-03 21 0.000000E+00 1.551479E-03 1.175152E-03 3.444146E-03 0.000000E+00 22 1.551479E-03 5.546963E-02 2.665711E-02 7.812689E-02 0.000000E+00 23 -1.175152E-03 -2.665711E-02 8.880931E-03 -4.131350E-02 0.000000E+00 24 -3.444146E-03 -7.812689E-02 -4.131350E-02 -9.810475E-02 0.000000E+00 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.297721E-02 26 5.035218E-03 9.225423E-02 -1.192363E-01 -1.193007E-02 0.000000E+00 27 8.028321E-05 5.921403E-03 -7.546609E-03 6.369179E-03 0.000000E+00 28 7.942714E-05 5.881771E-03 4.651000E-03 8.641388E-03 0.000000E+00 29 0.000000E+00 8.313481E-08 -6.879905E-08 3.372146E-07 0.000000E+00 30 8.313481E-08 2.567474E-04 -1.137960E-04 5.577644E-04 0.000000E+00 31 6.879905E-08 1.137960E-04 3.147355E-05 2.502921E-04 0.000000E+00 32 -3.372146E-07 -5.577644E-04 2.502921E-04 -1.144254E-03 0.000000E+00 33 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8.253852E-05 34 0.000000E+00 7.706906E-11 0.000000E+00 3.834979E-10 0.000000E+00 35 7.706906E-11 7.014084E-06 1.483186E-26 1.860321E-05 0.000000E+00 36 0.000000E+00 1.483186E-26 2.207565E-06 7.845066E-26 0.000000E+00 37 -3.834979E-10 -1.860321E-05 -7.845066E-26 -4.723633E-05 0.000000E+00 38 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.207565E-06 39 8.127317E-09 2.318631E-05 1.095791E-05 5.200057E-05 0.000000E+00 40 6.810952E-08 8.196957E-05 -7.017370E-05 1.618277E-04 0.000000E+00 41 0.000000E+00 3.035058E-07 -4.497398E-08 8.304634E-07 0.000000E+00 42 1.431406E-07 2.956744E-02 1.100708E-02 -4.807306E-02 0.000000E+00 43 2.956744E-02 3.177155E-01 7.857987E-02 -3.431949E-01 0.000000E+00 44 -1.100708E-02 -7.857987E-02 1.531822E-01 1.083255E-01 0.000000E+00 45 4.807306E-02 3.431949E-01 1.083255E-01 -2.951227E-01 0.000000E+00 46 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.779850E-01 47 4.907233E-03 9.056741E-02 7.588399E-02 -9.025545E-02 0.000000E+00 48 0.000000E+00 1.158987E-03 -5.946066E-04 -2.738103E-03 0.000000E+00 49 1.158987E-03 4.688719E-02 -1.508714E-02 -6.947474E-02 0.000000E+00 50 5.946066E-04 1.508714E-02 1.377018E-02 -2.446910E-02 0.000000E+00 51 2.738103E-03 6.947474E-02 -2.446910E-02 -9.359381E-02 0.000000E+00 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.908389E-02 53 7.335935E-04 2.452339E-02 -2.096610E-02 -3.009356E-02 0.000000E+00 54 5.774986E-05 4.819989E-03 -4.515490E-04 -8.138847E-03 0.000000E+00 55 5.716446E-07 3.553610E-02 4.376625E-02 3.950155E-02 0.000000E+00 56 3.553610E-02 3.535097E-01 2.818901E-01 2.544220E-01 0.000000E+00 57 -4.376625E-02 -2.818901E-01 -8.831585E-02 -2.642808E-01 0.000000E+00 58 -3.950155E-02 -2.544220E-01 -2.642808E-01 -3.403105E-02 0.000000E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.044975E-01 60 5.114694E-03 9.329653E-02 1.163811E-01 3.315538E-02 0.000000E+00 6 7 8 9 10 6 1.000000E+00 7 2.483624E-01 1.000000E+00 8 0.000000E+00 0.000000E+00 1.000000E+00 9 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 11 8.203836E-07 3.731499E-02 -1.150275E-02 6.079313E-02 0.000000E+00 12 3.731499E-02 3.635572E-01 -7.196758E-02 3.803554E-01 0.000000E+00 13 1.150275E-02 7.196758E-02 1.935222E-01 9.864810E-02 0.000000E+00 14 -6.079313E-02 -3.803554E-01 9.864810E-02 -3.091770E-01 0.000000E+00 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.121875E-01 16 0.000000E+00 1.551479E-03 1.175152E-03 3.444146E-03 0.000000E+00 17 1.551479E-03 5.546963E-02 2.665711E-02 7.812689E-02 0.000000E+00 18 -1.175152E-03 -2.665711E-02 8.880931E-03 -4.131350E-02 0.000000E+00 19 -3.444146E-03 -7.812689E-02 -4.131350E-02 -9.810475E-02 0.000000E+00 20 0.000000E+00 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0.000000E+00 0.000000E+00 60 -1.366861E-02 -2.103828E-03 -7.450804E-01 -5.553536E-06 -2.821697E-03 31 32 33 34 35 31 -1.580954E+01 32 -1.212190E-01 -1.625526E+01 33 0.000000E+00 0.000000E+00 -1.538264E+01 34 -1.284291E+00 -1.500697E+00 0.000000E+00 -2.799474E+01 35 -4.371761E+00 -4.757252E+00 0.000000E+00 -6.819642E+00 -1.490430E+01 36 2.838407E-01 4.157576E+00 0.000000E+00 3.951203E-02 4.533912E-01 37 4.608474E+00 1.562769E+00 0.000000E+00 1.018007E-01 1.179601E+00 38 0.000000E+00 0.000000E+00 -3.427672E+00 0.000000E+00 0.000000E+00 39 -1.778181E+00 -7.843109E-01 0.000000E+00 -1.693114E+00 -6.699032E+00 40 6.216811E+00 -1.033460E+00 0.000000E+00 -1.693201E-01 -1.597242E+00 41 -5.496055E-01 -1.748676E+00 0.000000E+00 -1.685751E+00 -6.335907E+00 42 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 43 -7.353654E-06 3.495653E-05 0.000000E+00 0.000000E+00 -1.395673E-07 44 4.921114E-07 -2.083610E-05 0.000000E+00 0.000000E+00 2.304670E-08 45 -2.083610E-05 9.513338E-05 0.000000E+00 0.000000E+00 -4.668820E-07 46 0.000000E+00 0.000000E+00 -3.450771E-06 0.000000E+00 0.000000E+00 47 -5.471982E-06 1.424493E-05 0.000000E+00 0.000000E+00 -1.838052E-07 48 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 49 -2.304670E-08 4.668820E-07 0.000000E+00 0.000000E+00 0.000000E+00 50 -3.907174E-08 -7.643854E-08 0.000000E+00 0.000000E+00 0.000000E+00 51 -7.622202E-08 1.513482E-06 0.000000E+00 0.000000E+00 0.000000E+00 52 0.000000E+00 0.000000E+00 -3.866544E-08 0.000000E+00 0.000000E+00 53 5.067429E-07 4.701174E-06 0.000000E+00 0.000000E+00 -5.942522E-09 54 -1.490825E-09 1.710876E-08 0.000000E+00 0.000000E+00 0.000000E+00 55 -1.243934E-04 2.147478E-04 0.000000E+00 0.000000E+00 -1.332881E-06 56 -2.806755E-02 4.984728E-02 0.000000E+00 -1.202004E-06 -3.226933E-03 57 1.989196E-02 -5.149202E-02 0.000000E+00 1.198287E-06 1.837479E-03 58 -4.878904E-02 7.806561E-02 0.000000E+00 -4.923425E-06 -6.876394E-03 59 0.000000E+00 0.000000E+00 -8.276801E-03 0.000000E+00 0.000000E+00 60 -3.575468E-03 4.649597E-03 0.000000E+00 -4.712764E-07 -5.902289E-04 36 37 38 39 40 36 -1.390962E+01 37 -2.051893E-01 -1.412637E+01 38 0.000000E+00 0.000000E+00 -1.352940E+01 39 -5.799739E+00 1.239132E+00 0.000000E+00 -1.182639E+01 40 1.810393E+00 9.018970E-01 0.000000E+00 -2.278877E-01 -1.257023E+01 41 1.892827E+00 -5.015956E+00 0.000000E+00 -1.884869E+00 -7.015088E-01 42 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 43 -2.303535E-08 4.653537E-07 0.000000E+00 -1.667061E-06 -5.598984E-06 44 -3.907174E-08 -7.622202E-08 0.000000E+00 -5.067429E-07 5.471982E-06 45 -7.643854E-08 1.513482E-06 0.000000E+00 -4.701174E-06 -1.424493E-05 46 0.000000E+00 0.000000E+00 -3.866544E-08 0.000000E+00 0.000000E+00 47 -1.058238E-07 5.506926E-07 0.000000E+00 -2.792433E-06 -1.352237E-06 48 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 49 0.000000E+00 0.000000E+00 0.000000E+00 -5.942522E-09 -1.838052E-07 50 0.000000E+00 0.000000E+00 0.000000E+00 -4.103476E-09 1.058238E-07 51 0.000000E+00 0.000000E+00 0.000000E+00 -1.934491E-08 -5.506926E-07 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 4.103476E-09 1.934491E-08 0.000000E+00 -2.148829E-08 -2.792433E-06 54 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -6.168886E-09 55 -1.323808E-06 5.464787E-06 0.000000E+00 -8.997958E-05 -8.990512E-06 56 -1.575985E-03 7.188068E-03 0.000000E+00 -1.317859E-02 -3.815626E-03 57 -9.363070E-05 -4.119114E-03 0.000000E+00 7.361755E-04 5.057057E-03 58 -3.378860E-03 1.448122E-02 0.000000E+00 -2.431498E-02 -5.919607E-03 59 0.000000E+00 0.000000E+00 -9.142251E-04 0.000000E+00 0.000000E+00 60 -4.997875E-04 1.232808E-03 0.000000E+00 -4.342739E-03 -2.849601E-04 41 42 43 44 45 41 -1.059765E+01 42 0.000000E+00 -2.995153E+01 43 -5.127268E-09 -7.305633E+00 -1.686653E+01 44 1.490825E-09 5.689545E-02 6.595086E-01 -1.580954E+01 45 -1.710876E-08 -5.803552E-02 -6.950697E-01 -1.212190E-01 -1.625526E+01 46 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 47 -6.168886E-09 -1.789968E+00 -7.294215E+00 -6.216811E+00 1.033460E+00 48 0.000000E+00 -1.189189E-04 -1.192003E+00 1.284291E+00 1.500697E+00 49 0.000000E+00 -1.267027E+00 -6.380796E+00 4.371761E+00 4.757252E+00 50 0.000000E+00 -1.361438E+00 -4.282474E+00 2.838407E-01 4.157576E+00 51 0.000000E+00 -1.598317E+00 -5.326765E+00 4.608474E+00 1.562769E+00 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 -1.657001E-01 -1.562635E+00 1.778181E+00 7.843109E-01 54 0.000000E+00 -1.709939E-01 -1.498724E+00 5.496055E-01 1.748676E+00 55 -2.926373E-08 0.000000E+00 -3.933263E-02 -2.685274E-02 -9.014284E-02 56 -1.368855E-04 -3.761445E-02 -8.733951E-01 -3.221457E-01 -1.282372E+00 57 8.851213E-05 2.583190E-02 4.323895E-01 -1.660768E-01 6.836052E-01 58 -3.101279E-04 8.611489E-02 1.232098E+00 5.041493E-01 1.626348E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 -2.598761E-05 -3.365344E-02 -5.153626E-01 -4.431088E-01 -5.858195E-01 46 47 48 49 50 46 -1.538264E+01 47 0.000000E+00 -1.257023E+01 48 0.000000E+00 -1.693201E-01 -2.799474E+01 49 0.000000E+00 -1.597242E+00 -6.819642E+00 -1.490430E+01 50 0.000000E+00 -1.810393E+00 -3.951203E-02 -4.533912E-01 -1.390962E+01 51 0.000000E+00 -9.018970E-01 -1.018007E-01 -1.179601E+00 -2.051893E-01 52 -3.427672E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 -2.278877E-01 -1.693114E+00 -6.699032E+00 5.799739E+00 54 0.000000E+00 -7.015088E-01 -1.685751E+00 -6.335907E+00 -1.892827E+00 55 0.000000E+00 -4.120773E-02 0.000000E+00 -9.506345E-05 -1.430520E-04 56 0.000000E+00 -5.794845E-01 -8.614217E-05 -3.222623E-02 -2.600938E-02 57 0.000000E+00 -6.160835E-02 1.296769E-04 2.733399E-02 1.301757E-02 58 0.000000E+00 8.028239E-01 2.792851E-04 5.655022E-02 4.726279E-02 59 -3.200188E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 0.000000E+00 -8.297659E-01 -1.640951E-04 -2.000916E-02 -2.293240E-02 51 52 53 54 55 51 -1.412637E+01 52 0.000000E+00 -1.352940E+01 53 -1.239132E+00 0.000000E+00 -1.182639E+01 54 5.015956E+00 0.000000E+00 -1.884869E+00 -1.059765E+01 55 -3.086915E-04 0.000000E+00 -7.401781E-05 -9.033839E-06 -3.141017E+01 56 -5.794403E-02 0.000000E+00 -1.278847E-02 -3.415798E-03 -7.667905E+00 57 5.077556E-02 0.000000E+00 1.535220E-02 2.040037E-03 1.050053E-01 58 9.401781E-02 0.000000E+00 1.841916E-02 6.633013E-03 -2.023368E-02 59 0.000000E+00 -9.343867E-03 0.000000E+00 0.000000E+00 0.000000E+00 60 -2.855640E-02 0.000000E+00 -4.236041E-03 -3.888723E-03 -1.882176E+00 56 57 58 59 60 56 -1.832617E+01 57 1.225303E+00 -1.737114E+01 58 -2.335104E-01 -7.013796E-02 -1.765967E+01 59 0.000000E+00 0.000000E+00 0.000000E+00 -1.679506E+01 60 -7.800108E+00 -6.261866E+00 2.235698E+00 0.000000E+00 -1.330174E+01 smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction read from .in file reading wavefunction from input file 45 orbitals read from .in file virtual orbitals input are ignored Largest Normalization error 1.023129245769638E-007 RMS Normalization error 8.971724822092534E-009 Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ag 25 15 Bg 5 3 Au 5 2 Bu 25 15 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30825872880 3.1E-06 7.1E-05 etot 2 N N 0 N -382.30825870594 -2.3E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1400.56850839521 (I) Total two-electron terms..... 572.36093421514 (J) Coulomb.................... 630.20457544967 (K) Exchange+Correlation....... -57.84364123453 (L) Electronic energy............ -828.20757418008 (E+I) (N) Total energy................. -382.30825870594 (A+L) SCFE: SCF energy: DFT -382.30825870594 hartrees iterations: 2 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies/symmetry label: -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag 0.41096 Ag end of program scf start of program cutabab2 end of program cutabab2 start of program der1a KE-der 1 2 3 4 5 1 0.000000E+00 0.000000E+00 6.271584E+00 0.000000E+00 0.000000E+00 2 0.000000E+00 0.000000E+00 0.000000E+00 6.271584E+00 0.000000E+00 3 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 6.271584E+00 4 -5.007167E+00 -1.284840E+00 0.000000E+00 0.000000E+00 0.000000E+00 5 0.000000E+00 0.000000E+00 2.826149E-01 0.000000E+00 0.000000E+00 6 0.000000E+00 0.000000E+00 0.000000E+00 2.826149E-01 0.000000E+00 7 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.826149E-01 8 -1.264417E+00 1.002225E+00 0.000000E+00 0.000000E+00 0.000000E+00 9 -1.264417E+00 1.002225E+00 0.000000E+00 0.000000E+00 0.000000E+00 10 -1.264417E+00 1.002225E+00 0.000000E+00 0.000000E+00 0.000000E+00 11 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 13 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 14 -1.319587E-01 -3.844730E-01 0.000000E+00 0.000000E+00 0.000000E+00 15 0.000000E+00 0.000000E+00 2.545751E-01 0.000000E+00 0.000000E+00 16 0.000000E+00 0.000000E+00 0.000000E+00 2.545751E-01 0.000000E+00 17 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.545751E-01 18 -7.832810E-02 -8.061531E-02 0.000000E+00 0.000000E+00 0.000000E+00 19 -7.832810E-02 -8.061531E-02 0.000000E+00 0.000000E+00 0.000000E+00 20 -7.832810E-02 -8.061531E-02 0.000000E+00 0.000000E+00 0.000000E+00 21 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 22 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 23 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 6 7 8 9 10 1 0.000000E+00 2.102868E-01 0.000000E+00 0.000000E+00 1.888603E-04 2 0.000000E+00 0.000000E+00 2.102868E-01 0.000000E+00 -6.927259E-05 3 0.000000E+00 0.000000E+00 0.000000E+00 2.102868E-01 0.000000E+00 4 -7.451830E-01 0.000000E+00 0.000000E+00 0.000000E+00 2.857576E-02 5 0.000000E+00 4.650883E-01 0.000000E+00 0.000000E+00 4.541394E-02 6 0.000000E+00 0.000000E+00 4.650883E-01 0.000000E+00 -1.665750E-02 7 0.000000E+00 0.000000E+00 0.000000E+00 4.650883E-01 0.000000E+00 8 4.906078E-01 0.000000E+00 0.000000E+00 0.000000E+00 -6.855757E-02 9 4.906078E-01 0.000000E+00 0.000000E+00 0.000000E+00 -2.005445E-02 10 4.906078E-01 0.000000E+00 0.000000E+00 0.000000E+00 -1.251460E-02 11 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 3.560431E-02 12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 13 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 14 -3.144133E-01 0.000000E+00 0.000000E+00 0.000000E+00 6.048220E-04 15 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0.000000E+00 4 -3.966518E-02 -2.095315E-05 -3.919810E-04 -4.170992E-04 -5.725812E-04 5 -1.322528E-01 -2.448901E-05 -4.581280E-04 -5.725812E-04 -5.963951E-04 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 91 92 93 94 95 1 0.000000E+00 -7.622900E-05 -2.321041E-04 -3.092318E-04 0.000000E+00 2 0.000000E+00 -8.909269E-05 -3.092318E-04 -3.289357E-04 0.000000E+00 3 2.807622E-09 0.000000E+00 0.000000E+00 0.000000E+00 3.247910E-05 4 0.000000E+00 -3.393062E-03 -5.429976E-03 -8.035942E-03 0.000000E+00 5 0.000000E+00 -3.965644E-03 -8.035942E-03 -7.946321E-03 0.000000E+00 6 7.280950E-05 0.000000E+00 0.000000E+00 0.000000E+00 1.445691E-03 96 97 98 99 100 1 0.000000E+00 -2.809076E-05 0.000000E+00 -1.898791E-05 -7.124336E-02 2 0.000000E+00 -2.211691E-05 0.000000E+00 -3.414894E-05 2.441214E-02 3 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 4 -2.809076E-05 -1.378236E-03 -1.898791E-05 -9.003336E-04 -5.757983E-02 5 -2.211691E-05 -1.085137E-03 -3.414894E-05 -1.619211E-03 1.973022E-02 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 101 102 103 104 105 1 -3.077514E-01 -2.892394E-01 1.549128E-01 0.000000E+00 -2.453634E-01 2 1.054536E-01 1.549128E-01 1.097692E-01 0.000000E+00 8.407586E-02 3 0.000000E+00 0.000000E+00 0.000000E+00 1.628514E-01 0.000000E+00 4 -2.210864E-01 -6.475878E-03 4.283006E-02 0.000000E+00 -2.457563E-01 5 7.575713E-02 4.283006E-02 1.038415E-01 0.000000E+00 8.421047E-02 6 0.000000E+00 0.000000E+00 0.000000E+00 1.185175E-01 0.000000E+00 106 107 108 109 110 1 -7.999434E-02 1.182045E-01 0.000000E+00 0.000000E+00 0.000000E+00 2 1.182045E-01 2.244647E-01 0.000000E+00 0.000000E+00 0.000000E+00 3 0.000000E+00 0.000000E+00 2.649685E-01 0.000000E+00 0.000000E+00 4 6.890884E-02 6.732688E-02 0.000000E+00 0.000000E+00 0.000000E+00 5 6.732688E-02 2.423226E-01 0.000000E+00 0.000000E+00 0.000000E+00 6 0.000000E+00 0.000000E+00 2.653927E-01 0.000000E+00 0.000000E+00 end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.712081E-05 -8.977223E-05 0.000000E+00 2 C2 -3.167973E-04 -2.482129E-04 0.000000E+00 3 C3 -2.037160E-04 1.965154E-05 0.000000E+00 4 C4 -8.712081E-05 8.977223E-05 0.000000E+00 5 C5 3.167973E-04 2.482129E-04 0.000000E+00 6 H6 -2.367390E-05 -7.165791E-06 0.000000E+00 7 H7 -4.186663E-05 -2.571234E-05 0.000000E+00 8 H8 2.367390E-05 7.165791E-06 0.000000E+00 9 C9 -6.318094E-05 1.255564E-04 0.000000E+00 10 C10 8.860165E-05 1.316996E-04 0.000000E+00 11 H11 -1.920401E-05 2.873572E-05 0.000000E+00 12 H12 -7.011923E-05 8.660174E-05 0.000000E+00 13 H13 -3.283481E-06 1.209090E-05 0.000000E+00 14 C14 6.318094E-05 -1.255564E-04 0.000000E+00 15 H15 7.011923E-05 -8.660174E-05 0.000000E+00 16 C16 -8.860165E-05 -1.316996E-04 0.000000E+00 17 H17 1.920401E-05 -2.873572E-05 0.000000E+00 18 H18 3.283481E-06 -1.209090E-05 0.000000E+00 19 C19 2.037160E-04 -1.965154E-05 0.000000E+00 20 H20 4.186663E-05 2.571234E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b Total cpu seconds user: 19.060 user+sys: 19.930 Total elapsed time: 90 seconds Job dvb_sp_b completed on puffin at Fri Nov 2 20:34:08 2007 cclib-1.1/data/Jaguar/basicJaguar7.0/water_cis.in0000664000175000017500000000016012106006173021430 0ustar noelnoel00000000000000&zmat O1 H1 O1 r1 H2 O1 r1 H1 a1 &end &zvar r1=0.99 a1=106.0 &end &gen isymm=0 icis=1 nroot=5 basis=sto-3g &end cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_ir.out0000664000175000017500000245300512106006173021132 0ustar noelnoel00000000000000Job dvb_ir started on puffin at Fri Nov 2 20:30:26 2007 jobid: puffin-0-472b7acf +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: dvb_ir Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/dvb_ir Input file comments: entry_name: dvb_ir Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 0 multiplicity: 1 number of basis functions.... 60 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.23594 737.84464 847.08058 g*cm^2: 1.81390525E-38 1.22521969E-37 1.40661022E-37 rotational constants: cm^(-1): 0.15432310 0.02284713 0.01990086 GHz: 4.62649016 0.68493959 0.59661267 Molecular weight: 130.08 amu Stoichiometry: C10H10 Molecular Point Group: C2h Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: C2h Symmetrized geometry: angstroms atom x y z C1 0.2694810000 -1.4100870000 0.0000000000 C2 -1.0647520000 -0.9207000000 0.0000000000 C3 -1.3254340000 0.4570290000 0.0000000000 C4 -0.2694810000 1.4100870000 0.0000000000 C5 1.0647520000 0.9207000000 0.0000000000 H6 -1.9044340000 -1.6275960000 0.0000000000 H7 -2.3647720000 0.8131670000 0.0000000000 H8 1.9044340000 1.6275960000 0.0000000000 C9 -0.6037320000 2.8699170000 0.0000000000 C10 0.2694810000 3.8919520000 0.0000000000 H11 1.3551660000 3.7420140000 0.0000000000 H12 -1.6819040000 3.0900050000 0.0000000000 H13 -0.0740290000 4.9329690000 0.0000000000 C14 0.6037320000 -2.8699170000 0.0000000000 H15 1.6819040000 -3.0900050000 0.0000000000 C16 -0.2694810000 -3.8919520000 0.0000000000 H17 -1.3551660000 -3.7420140000 0.0000000000 H18 0.0740290000 -4.9329690000 0.0000000000 C19 1.3254340000 -0.4570290000 0.0000000000 H20 2.3647720000 -0.8131670000 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees Non-default options chosen: HF Initial guess: read from Jaguar .in file SCF calculation type: DFT DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Forces will be computed, but geometry will not be optimized Numerical 2nd derivatives will be computed Vibrational frequencies and related properties will be computed IR intensities will be computed Non-default print settings: 11= 2 end of program pre start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction read from .in file reading wavefunction from input file 45 orbitals read from .in file virtual orbitals input are ignored Largest Normalization error 1.023129245769638E-007 RMS Normalization error 8.971724822092534E-009 Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ag 25 15 Bg 5 3 Au 5 2 Bu 25 15 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 grid # 4 0 0 0 3756 3756 0 0 3033 grid # 5 0 0 0 426 426 0 0 464 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 grid # 4 3756 3756 3033 0 3033 0 3033 0 grid # 5 426 426 464 0 464 0 464 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 grid # 4 0 0 3756 3033 33945 grid # 5 0 0 426 464 4450 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30825872880 3.1E-06 7.1E-05 etot 2 N N 0 N -382.30825870594 -2.3E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1400.56850839521 (I) Total two-electron terms..... 572.36093421514 (J) Coulomb.................... 630.20457544967 (K) Exchange+Correlation....... -57.84364123453 (L) Electronic energy............ -828.20757418008 (E+I) (N) Total energy................. -382.30825870594 (A+L) SCFE: SCF energy: DFT -382.30825870594 hartrees iterations: 2 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies/symmetry label: -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag 0.41096 Ag end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.712081E-05 -8.977223E-05 0.000000E+00 2 C2 -3.167973E-04 -2.482129E-04 0.000000E+00 3 C3 -2.037160E-04 1.965154E-05 0.000000E+00 4 C4 -8.712081E-05 8.977223E-05 0.000000E+00 5 C5 3.167973E-04 2.482129E-04 0.000000E+00 6 H6 -2.367390E-05 -7.165791E-06 0.000000E+00 7 H7 -4.186663E-05 -2.571234E-05 0.000000E+00 8 H8 2.367390E-05 7.165791E-06 0.000000E+00 9 C9 -6.318094E-05 1.255564E-04 0.000000E+00 10 C10 8.860165E-05 1.316996E-04 0.000000E+00 11 H11 -1.920401E-05 2.873572E-05 0.000000E+00 12 H12 -7.011923E-05 8.660174E-05 0.000000E+00 13 H13 -3.283481E-06 1.209090E-05 0.000000E+00 14 C14 6.318094E-05 -1.255564E-04 0.000000E+00 15 H15 7.011923E-05 -8.660174E-05 0.000000E+00 16 C16 -8.860165E-05 -1.316996E-04 0.000000E+00 17 H17 1.920401E-05 -2.873572E-05 0.000000E+00 18 H18 3.283481E-06 -1.209090E-05 0.000000E+00 19 C19 2.037160E-04 -1.965154E-05 0.000000E+00 20 H20 4.186663E-05 2.571234E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction read from .in file reading wavefunction from input file 45 orbitals read from .in file virtual orbitals input are ignored Largest Normalization error 1.023129245769638E-007 RMS Normalization error 8.971724822092534E-009 Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ag 25 15 Bg 5 3 Au 5 2 Bu 25 15 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 grid # 4 0 0 0 3756 3756 0 0 3033 grid # 5 0 0 0 426 426 0 0 464 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 grid # 4 3756 3756 3033 0 3033 0 3033 0 grid # 5 426 426 464 0 464 0 464 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 grid # 4 0 0 3756 3033 33945 grid # 5 0 0 426 464 4450 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30825872880 3.1E-06 7.1E-05 etot 2 N N 0 N -382.30825870594 -2.3E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1400.56850839521 (I) Total two-electron terms..... 572.36093421514 (J) Coulomb.................... 630.20457544967 (K) Exchange+Correlation....... -57.84364123453 (L) Electronic energy............ -828.20757418008 (E+I) (N) Total energy................. -382.30825870594 (A+L) SCFE: SCF energy: DFT -382.30825870594 hartrees iterations: 2 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies/symmetry label: -10.02013 Bu -10.02008 Ag -10.00798 Bu -10.00797 Ag -10.00677 Bu -10.00676 Ag -10.00600 Bu -10.00587 Ag -9.99250 Bu -9.99250 Ag -0.80947 Ag -0.75395 Bu -0.71797 Ag -0.69975 Bu -0.66751 Bu -0.58868 Ag -0.55889 Ag -0.53166 Bu -0.51016 Ag -0.45743 Ag -0.43935 Bu -0.41059 Bu -0.39796 Bu -0.39609 Ag -0.37394 Bu -0.35114 Bu -0.34730 Ag -0.32447 Au -0.31124 Bu -0.29275 Ag -0.28743 Ag -0.26351 Bg -0.21245 Au -0.19502 Bg -0.15308 Bg 0.03742 Au 0.09039 Au 0.11061 Bg 0.18223 Au 0.27257 Bg 0.33225 Ag 0.34075 Bu 0.37940 Bu 0.38146 Ag 0.41096 Ag end of program scf start of program nude calculation at perturbed geometry 1 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.442198 C3 -H7 : 1.098662 C4 -C5 : 1.396343 C4 -C9 : 1.503734 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 120.649400 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.721790 C5 -C4 -C3 : 118.119712 C9 -C4 -C3 : 117.484520 C9 -C4 -C5 : 124.395768 H8 -C5 -C4 : 119.390725 C19 -C5 -C4 : 121.230888 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 125.610637 H12 -C9 -C4 : 115.416550 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000001 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 179.999999 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000001 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.961068989 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.804E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30706443551 1.3E-04 2.6E-03 etot 2 Y Y 0 N -382.30730225742 2.4E-04 5.8E-05 1.2E-03 etot 3 Y Y 0 N -382.30732251329 2.0E-05 2.4E-05 9.4E-04 etot 4 N Y 0 N -382.30733505809 1.3E-05 9.3E-06 2.7E-04 etot 5 N Y 0 N -382.30733593525 8.8E-07 4.2E-06 9.1E-05 etot 6 N N 0 N -382.30733630998 3.7E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.96106898900 (E) Total one-electron terms..... -1400.69225469649 (I) Total two-electron terms..... 572.42384939751 (J) Coulomb.................... 630.26832554954 (K) Exchange+Correlation....... -57.84447615203 (L) Electronic energy............ -828.26840529899 (E+I) (N) Total energy................. -382.30733630998 (A+L) SCFE: SCF energy: DFT -382.30733630998 hartrees iterations: 6 HOMO energy: -0.15331 LUMO energy: 0.03835 Orbital energies: -10.02023 -10.02003 -10.00800 -10.00794 -10.00731 -10.00639 -10.00630 -10.00539 -9.99217 -9.99191 -0.80984 -0.75386 -0.71785 -0.69960 -0.66786 -0.58731 -0.56045 -0.53135 -0.50968 -0.45758 -0.43891 -0.41056 -0.39944 -0.39570 -0.37359 -0.35030 -0.34736 -0.32471 -0.31197 -0.29075 -0.28869 -0.26333 -0.21234 -0.19512 -0.15331 0.03835 0.08998 0.11085 0.18209 0.27276 0.33195 0.34248 0.37378 0.38152 0.41051 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0196 Y= 0.0091 Z= 0.0000 Tot= 0.0216 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 4.223366E-03 8.088511E-04 5.260154E-10 2 C2 -3.439532E-03 3.579945E-03 9.095292E-11 3 C3 1.231490E-02 2.264462E-03 -8.250980E-13 4 C4 -3.725737E-02 1.393289E-03 4.830365E-10 5 C5 1.767890E-02 -9.432630E-04 7.601826E-11 6 H6 -3.473512E-05 -1.877903E-04 1.019303E-11 7 H7 6.518524E-04 1.143568E-03 6.101912E-12 8 H8 8.105590E-04 -6.577839E-04 3.328352E-11 9 C9 6.220266E-03 -1.351715E-03 2.745238E-10 10 C10 -8.523600E-04 1.077108E-03 4.542591E-10 11 H11 -3.685782E-06 -4.644561E-05 9.837225E-12 12 H12 1.075445E-04 -1.489130E-03 -3.377787E-12 13 H13 1.513644E-04 1.893898E-04 4.588934E-11 14 C14 1.063287E-04 -1.198864E-04 3.408704E-10 15 H15 4.166392E-05 -8.210753E-05 2.306265E-12 16 C16 -7.900174E-05 -6.366989E-05 1.910873E-10 17 H17 -1.065523E-05 -2.664918E-05 1.078896E-11 18 H18 8.337171E-06 -3.641869E-05 7.967296E-13 19 C19 -6.426832E-04 -5.554004E-03 8.132415E-10 20 H20 -2.507280E-05 9.534323E-05 3.111487E-11 ------------- ------------- ------------- ------------- total -3.001690E-05 -6.908004E-06 3.396114E-09 end of program der1b start of program nude calculation at perturbed geometry 2 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.402918 C3 -H7 : 1.098662 C4 -C5 : 1.446023 C4 -C9 : 1.491925 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 122.077738 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 118.293452 C5 -C4 -C3 : 117.426262 C9 -C4 -C3 : 120.886162 C9 -C4 -C5 : 121.687576 H8 -C5 -C4 : 120.125613 C19 -C5 -C4 : 120.496000 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 127.583941 H12 -C9 -C4 : 113.443246 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.843831693 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30709973729 1.3E-04 2.6E-03 etot 2 Y Y 0 N -382.30733659668 2.4E-04 5.6E-05 1.2E-03 etot 3 Y Y 0 N -382.30735635521 2.0E-05 2.3E-05 9.9E-04 etot 4 N Y 0 N -382.30736781592 1.1E-05 9.1E-06 2.5E-04 etot 5 N Y 0 N -382.30736868319 8.7E-07 3.8E-06 1.0E-04 etot 6 N N 0 N -382.30736898342 3.0E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.84383169314 (E) Total one-electron terms..... -1400.45045874495 (I) Total two-electron terms..... 572.29925806839 (J) Coulomb.................... 630.14271741979 (K) Exchange+Correlation....... -57.84345935140 (L) Electronic energy............ -828.15120067656 (E+I) (N) Total energy................. -382.30736898342 (A+L) SCFE: SCF energy: DFT -382.30736898342 hartrees iterations: 6 HOMO energy: -0.15280 LUMO energy: 0.03645 Orbital energies: -10.02035 -10.02020 -10.00833 -10.00822 -10.00719 -10.00649 -10.00626 -10.00556 -9.99279 -9.99250 -0.80933 -0.75423 -0.71813 -0.70005 -0.66716 -0.59000 -0.55755 -0.53193 -0.51064 -0.45739 -0.43979 -0.41063 -0.39736 -0.39566 -0.37430 -0.35255 -0.34683 -0.32444 -0.31064 -0.29550 -0.28471 -0.26390 -0.21258 -0.19508 -0.15280 0.03645 0.09082 0.11039 0.18253 0.27253 0.33149 0.33907 0.38021 0.38486 0.40848 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0192 Y= -0.0080 Z= 0.0000 Tot= 0.0208 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -3.987660E-03 -9.765888E-04 5.085470E-10 2 C2 2.836553E-03 -4.093355E-03 4.271802E-10 3 C3 -1.376219E-02 -3.344951E-03 2.131355E-10 4 C4 3.561628E-02 1.071128E-03 5.223263E-10 5 C5 -1.468513E-02 4.861403E-04 3.151816E-10 6 H6 -3.075818E-05 1.629449E-04 9.058152E-12 7 H7 -8.199428E-04 -1.253241E-03 5.665878E-12 8 H8 -6.559663E-04 6.699010E-04 1.244872E-11 9 C9 -6.344148E-03 1.589281E-03 2.089208E-10 10 C10 9.703843E-04 -8.913989E-04 7.020106E-10 11 H11 3.473884E-05 9.963045E-05 2.705828E-11 12 H12 -2.322687E-04 1.713892E-03 -3.631681E-12 13 H13 -1.748871E-04 -9.597501E-05 2.986228E-11 14 C14 8.465546E-05 -7.873902E-05 4.815065E-10 15 H15 5.746119E-05 -8.865932E-05 2.615917E-11 16 C16 -7.083113E-05 -1.563883E-04 7.414748E-10 17 H17 -1.821129E-05 -2.812417E-05 3.716353E-11 18 H18 1.502370E-05 -5.376343E-05 4.695510E-11 19 C19 1.071100E-03 5.320189E-03 1.356807E-10 20 H20 1.029053E-04 -4.383832E-05 2.245095E-11 ------------- ------------- ------------- ------------- total 7.113046E-06 8.082725E-06 4.469154E-09 end of program der1b start of program nude calculation at perturbed geometry 3 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.440309 C3 -H7 : 1.098662 C4 -C5 : 1.430481 C4 -C9 : 1.471828 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 122.135084 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 118.236106 C5 -C4 -C3 : 116.012891 C9 -C4 -C3 : 119.723080 C9 -C4 -C5 : 124.264029 H8 -C5 -C4 : 118.769589 C19 -C5 -C4 : 121.852025 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.363513 H12 -C9 -C4 : 114.663674 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000001 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.708097030 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.832E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30715517312 1.2E-04 1.7E-03 etot 2 Y Y 0 N -382.30735343443 2.0E-04 4.8E-05 7.6E-04 etot 3 N Y 0 N -382.30736295402 9.5E-06 1.9E-05 6.8E-04 etot 4 N Y 0 N -382.30737383740 1.1E-05 5.9E-06 1.6E-04 etot 5 N Y 0 N -382.30737424299 4.1E-07 2.3E-06 7.8E-05 etot 6 N N 0 N -382.30737438290 1.4E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.70809703015 (E) Total one-electron terms..... -1400.19064413599 (I) Total two-electron terms..... 572.17517272294 (J) Coulomb.................... 630.01643779099 (K) Exchange+Correlation....... -57.84126506805 (L) Electronic energy............ -828.01547141305 (E+I) (N) Total energy................. -382.30737438290 (A+L) SCFE: SCF energy: DFT -382.30737438290 hartrees iterations: 6 HOMO energy: -0.15125 LUMO energy: 0.03470 Orbital energies: -10.02022 -10.01998 -10.00958 -10.00809 -10.00636 -10.00636 -10.00567 -10.00525 -9.99319 -9.99236 -0.80786 -0.75545 -0.71866 -0.69843 -0.66669 -0.58991 -0.55832 -0.53260 -0.50896 -0.45748 -0.44049 -0.41034 -0.39779 -0.39648 -0.37235 -0.35042 -0.34760 -0.32346 -0.31263 -0.29438 -0.28519 -0.26493 -0.21275 -0.19429 -0.15125 0.03470 0.09125 0.10990 0.18340 0.27180 0.33508 0.33978 0.38067 0.38468 0.40906 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0010 Y= 0.0227 Z= 0.0000 Tot= 0.0227 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.782229E-04 -6.128737E-04 4.433992E-10 2 C2 6.472099E-05 2.532448E-03 4.860047E-10 3 C3 6.261946E-03 1.041663E-02 2.795794E-11 4 C4 6.989289E-04 -3.585251E-02 9.618702E-11 5 C5 -4.286722E-03 7.882150E-03 6.260599E-10 6 H6 -1.319519E-04 1.709360E-04 1.910009E-11 7 H7 -6.804590E-04 -5.073450E-04 7.533129E-12 8 H8 1.188269E-03 -6.118696E-04 7.248298E-12 9 C9 -3.329077E-03 1.279958E-02 3.933345E-11 10 C10 6.857871E-04 2.686374E-03 2.599115E-10 11 H11 -5.786942E-05 -6.254255E-05 1.162906E-11 12 H12 1.172755E-04 3.981447E-04 3.268603E-11 13 H13 5.894565E-05 4.813662E-05 3.552586E-11 14 C14 1.620454E-04 2.116827E-04 4.224719E-10 15 H15 5.389217E-05 -9.397010E-05 2.215933E-11 16 C16 -1.693593E-04 -2.054905E-04 2.802045E-10 17 H17 -2.134380E-05 -2.471445E-05 2.245111E-11 18 H18 9.494095E-06 -5.254564E-05 1.554526E-11 19 C19 -1.676108E-03 6.006350E-04 2.342961E-10 20 H20 4.266222E-05 2.822439E-04 2.381066E-11 ------------- ------------- ------------- ------------- total -3.070042E-05 5.097257E-06 3.113515E-09 end of program der1b start of program nude calculation at perturbed geometry 4 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.404857 C3 -H7 : 1.098662 C4 -C5 : 1.412261 C4 -C9 : 1.523410 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 120.552613 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.818577 C5 -C4 -C3 : 119.598206 C9 -C4 -C3 : 118.592597 C9 -C4 -C5 : 121.809197 H8 -C5 -C4 : 120.772433 C19 -C5 -C4 : 119.849181 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.815501 H12 -C9 -C4 : 114.211685 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000001 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.101874247 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.793E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30716296537 1.2E-04 1.6E-03 etot 2 Y Y 0 N -382.30735967182 2.0E-04 5.0E-05 9.1E-04 etot 3 Y Y 0 N -382.30736908182 9.4E-06 2.0E-05 8.2E-04 etot 4 N Y 0 N -382.30738129369 1.2E-05 5.9E-06 1.8E-04 etot 5 N Y 0 N -382.30738174763 4.5E-07 2.2E-06 7.6E-05 etot 6 N N 0 N -382.30738187427 1.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.10187424709 (E) Total one-electron terms..... -1400.96173994356 (I) Total two-electron terms..... 572.55248382220 (J) Coulomb.................... 630.39903880524 (K) Exchange+Correlation....... -57.84655498304 (L) Electronic energy............ -828.40925612136 (E+I) (N) Total energy................. -382.30738187427 (A+L) SCFE: SCF energy: DFT -382.30738187427 hartrees iterations: 6 HOMO energy: -0.15481 LUMO energy: 0.04000 Orbital energies: -10.02046 -10.02018 -10.00815 -10.00734 -10.00731 -10.00665 -10.00656 -10.00628 -9.99230 -9.99138 -0.81137 -0.75282 -0.71713 -0.70124 -0.66826 -0.58773 -0.55945 -0.53066 -0.51138 -0.45756 -0.43823 -0.41099 -0.39819 -0.39564 -0.37575 -0.35186 -0.34682 -0.32573 -0.31026 -0.29323 -0.28671 -0.26239 -0.21206 -0.19586 -0.15481 0.04000 0.08945 0.11142 0.18117 0.27334 0.32674 0.34102 0.37494 0.38207 0.41174 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0012 Y= -0.0257 Z= 0.0000 Tot= 0.0257 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -7.951370E-04 3.433806E-04 5.459581E-10 2 C2 -7.136586E-04 -3.152623E-03 2.087435E-10 3 C3 -7.731125E-03 -1.100518E-02 3.225945E-11 4 C4 4.091339E-04 3.486370E-02 8.568086E-11 5 C5 5.073123E-03 -7.337596E-03 4.258971E-10 6 H6 6.867489E-05 -2.059080E-04 -9.986293E-13 7 H7 6.046901E-04 4.619203E-04 1.407837E-11 8 H8 -1.113222E-03 6.411717E-04 1.845754E-11 9 C9 2.604421E-03 -1.086023E-02 3.975885E-10 10 C10 -4.677605E-04 -2.247415E-03 3.458650E-11 11 H11 8.373900E-05 1.102286E-04 3.740424E-13 12 H12 -2.337626E-04 -2.096538E-04 6.628923E-12 13 H13 -7.386378E-05 4.958916E-05 1.335689E-11 14 C14 2.494804E-05 -3.916304E-04 1.459471E-10 15 H15 4.575395E-05 -7.680610E-05 5.854921E-12 16 C16 1.489856E-05 -2.574515E-05 6.538569E-10 17 H17 -6.036307E-06 -2.963319E-05 7.003950E-11 18 H18 1.380071E-05 -3.530663E-05 5.075217E-11 19 C19 2.132035E-03 -6.674573E-04 4.771770E-10 20 H20 4.198917E-05 -2.355684E-04 4.844945E-12 ------------- ------------- ------------- ------------- total -1.735795E-05 -1.077079E-05 3.191084E-09 end of program der1b start of program nude calculation at perturbed geometry 5 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422693 C3 -H7 : 1.098662 C4 -C5 : 1.421400 C4 -C9 : 1.497841 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.347671 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.011985 C5 -C4 -C3 : 117.756401 C9 -C4 -C3 : 119.139517 C9 -C4 -C5 : 123.004402 H8 -C5 -C4 : 119.758914 C19 -C5 -C4 : 120.851091 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.586761 H12 -C9 -C4 : 114.429726 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : -1.247802 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 1.242424 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 2.415799 C2 -C3 -C4 -C9 : 178.895821 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 178.843921 C3 -C4 -C5 -C19 : -2.403194 C3 -C4 -C9 -C10 :-178.966645 C3 -C4 -C9 -H12 : 2.244615 C4 -C3 -C2 -H6 : 178.752198 C4 -C5 -C19 -H20 :-178.757576 C4 -C9 -C10 -H11 : 1.260584 C4 -C9 -C10 -H13 :-178.739416 C5 -C4 -C3 -H7 :-178.824480 C5 -C4 -C9 -C10 : -2.681252 C5 -C4 -C9 -H12 : 178.530007 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : -2.344458 H8 -C5 -C4 -C9 : 2.510194 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 :-178.736921 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.890513119 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30775964798 1.6E-04 2.5E-03 etot 2 Y Y 0 N -382.30804787077 2.9E-04 3.3E-05 4.2E-04 etot 3 N Y 0 N -382.30806011805 1.2E-05 7.6E-06 1.9E-04 etot 4 N Y 0 N -382.30806117719 1.1E-06 1.9E-06 5.3E-05 etot 5 N N 0 N -382.30806129071 1.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89051311872 (E) Total one-electron terms..... -1400.55016646994 (I) Total two-electron terms..... 572.35159206051 (J) Coulomb.................... 630.19501901847 (K) Exchange+Correlation....... -57.84342695796 (L) Electronic energy............ -828.19857440943 (E+I) (N) Total energy................. -382.30806129071 (A+L) SCFE: SCF energy: DFT -382.30806129071 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03736 Orbital energies: -10.02023 -10.02014 -10.00814 -10.00810 -10.00680 -10.00679 -10.00606 -10.00593 -9.99232 -9.99226 -0.80950 -0.75396 -0.71795 -0.69978 -0.66749 -0.58868 -0.55890 -0.53165 -0.51016 -0.45744 -0.43934 -0.41060 -0.39793 -0.39606 -0.37397 -0.35113 -0.34729 -0.32448 -0.31124 -0.29278 -0.28746 -0.26351 -0.21242 -0.19503 -0.15308 0.03736 0.09033 0.11060 0.18208 0.27232 0.33224 0.34073 0.37935 0.38146 0.41097 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0001 Y= -0.0018 Z= 0.0034 Tot= 0.0039 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.023432E-04 -1.066852E-04 4.438965E-04 2 C2 -3.022716E-04 -2.525470E-04 -3.487819E-04 3 C3 -1.024227E-04 1.124645E-04 3.335897E-03 4 C4 -9.623337E-05 6.151864E-05 -7.915564E-03 5 C5 1.831905E-04 2.811579E-04 3.375300E-03 6 H6 -3.296579E-05 -1.746302E-05 -4.403790E-04 7 H7 -4.752731E-05 -2.832776E-05 -1.197456E-04 8 H8 4.352152E-05 1.762876E-05 -1.354863E-04 9 C9 -8.215082E-05 3.688081E-05 3.165432E-03 10 C10 7.575601E-05 1.207072E-04 -2.739946E-04 11 H11 1.701470E-05 2.717357E-05 4.090736E-04 12 H12 -5.271957E-05 9.033930E-05 -1.174370E-04 13 H13 -1.133481E-05 4.971551E-05 -6.433912E-04 14 C14 9.750481E-05 -9.859380E-05 4.834418E-05 15 H15 4.893904E-05 -8.630240E-05 -5.021130E-06 16 C16 -7.573241E-05 -1.135217E-04 1.988990E-06 17 H17 -1.560091E-05 -2.640391E-05 4.000335E-06 18 H18 1.265373E-05 -4.658630E-05 -7.518354E-06 19 C19 1.983871E-04 -4.686814E-05 -3.450383E-04 20 H20 3.967851E-05 2.494313E-05 -4.384790E-04 ------------- ------------- ------------- ------------- total 2.992547E-08 -7.699870E-07 -6.904332E-06 end of program der1b start of program nude calculation at perturbed geometry 6 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422693 C3 -H7 : 1.098662 C4 -C5 : 1.421400 C4 -C9 : 1.497841 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.347671 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.011985 C5 -C4 -C3 : 117.756401 C9 -C4 -C3 : 119.139517 C9 -C4 -C5 : 123.004402 H8 -C5 -C4 : 119.758914 C19 -C5 -C4 : 120.851091 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.586761 H12 -C9 -C4 : 114.429726 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 1.247802 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : -1.242424 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : -2.415799 C2 -C3 -C4 -C9 :-178.895821 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 :-178.843921 C3 -C4 -C5 -C19 : 2.403194 C3 -C4 -C9 -C10 : 178.966645 C3 -C4 -C9 -H12 : -2.244615 C4 -C3 -C2 -H6 :-178.752198 C4 -C5 -C19 -H20 : 178.757576 C4 -C9 -C10 -H11 : -1.260584 C4 -C9 -C10 -H13 : 178.739416 C5 -C4 -C3 -H7 : 178.824480 C5 -C4 -C9 -C10 : 2.681252 C5 -C4 -C9 -H12 :-178.530007 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 2.344458 H8 -C5 -C4 -C9 : -2.510194 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 178.736921 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.890513119 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30775964793 1.6E-04 2.5E-03 etot 2 Y Y 0 N -382.30804787072 2.9E-04 3.3E-05 4.2E-04 etot 3 N Y 0 N -382.30806011800 1.2E-05 7.6E-06 1.9E-04 etot 4 N Y 0 N -382.30806117714 1.1E-06 1.9E-06 5.3E-05 etot 5 N N 0 N -382.30806129066 1.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89051311872 (E) Total one-electron terms..... -1400.55016646996 (I) Total two-electron terms..... 572.35159206058 (J) Coulomb.................... 630.19501901849 (K) Exchange+Correlation....... -57.84342695792 (L) Electronic energy............ -828.19857440938 (E+I) (N) Total energy................. -382.30806129066 (A+L) SCFE: SCF energy: DFT -382.30806129066 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03736 Orbital energies: -10.02023 -10.02014 -10.00814 -10.00810 -10.00680 -10.00679 -10.00606 -10.00593 -9.99232 -9.99226 -0.80950 -0.75396 -0.71795 -0.69978 -0.66749 -0.58868 -0.55890 -0.53165 -0.51016 -0.45744 -0.43934 -0.41060 -0.39793 -0.39606 -0.37397 -0.35113 -0.34729 -0.32448 -0.31124 -0.29278 -0.28746 -0.26351 -0.21242 -0.19503 -0.15308 0.03736 0.09033 0.11060 0.18208 0.27232 0.33224 0.34073 0.37935 0.38146 0.41097 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0001 Y= -0.0018 Z= -0.0034 Tot= 0.0039 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.023432E-04 -1.066852E-04 -4.438961E-04 2 C2 -3.022716E-04 -2.525470E-04 3.487819E-04 3 C3 -1.024226E-04 1.124645E-04 -3.335896E-03 4 C4 -9.623338E-05 6.151863E-05 7.915564E-03 5 C5 1.831905E-04 2.811579E-04 -3.375300E-03 6 H6 -3.296579E-05 -1.746302E-05 4.403790E-04 7 H7 -4.752737E-05 -2.832775E-05 1.197457E-04 8 H8 4.352152E-05 1.762876E-05 1.354864E-04 9 C9 -8.215081E-05 3.688082E-05 -3.165431E-03 10 C10 7.575601E-05 1.207072E-04 2.739952E-04 11 H11 1.701470E-05 2.717357E-05 -4.090736E-04 12 H12 -5.271957E-05 9.033930E-05 1.174370E-04 13 H13 -1.133481E-05 4.971551E-05 6.433912E-04 14 C14 9.750481E-05 -9.859380E-05 -4.834254E-05 15 H15 4.893904E-05 -8.630240E-05 5.021149E-06 16 C16 -7.573241E-05 -1.135217E-04 -1.987930E-06 17 H17 -1.560091E-05 -2.640391E-05 -4.000276E-06 18 H18 1.265373E-05 -4.658630E-05 7.518435E-06 19 C19 1.983871E-04 -4.686814E-05 3.450392E-04 20 H20 3.967851E-05 2.494313E-05 4.384790E-04 ------------- ------------- ------------- ------------- total 2.987583E-08 -7.699623E-07 6.911073E-06 end of program der1b start of program nude calculation at perturbed geometry 7 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.446023 C4 -C9 : 1.497607 C5 -H8 : 1.077513 C5 -C19 : 1.397497 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 118.150291 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 122.678118 H8 -C5 -C4 : 119.219477 C19 -C5 -C4 : 119.430068 C19 -C5 -H8 : 121.350455 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 122.419641 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 118.562877 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000001 C1 -C19 -C5 -H8 : 179.999999 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000001 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 179.999999 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 179.999999 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.530009231 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.826E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30713847668 1.1E-04 1.3E-03 etot 2 Y Y 0 N -382.30729431483 1.6E-04 4.2E-05 6.3E-04 etot 3 N Y 0 N -382.30730148223 7.2E-06 1.8E-05 5.5E-04 etot 4 N Y 0 N -382.30730922751 7.7E-06 6.4E-06 1.3E-04 etot 5 N Y 0 N -382.30730969176 4.6E-07 3.0E-06 7.4E-05 etot 6 N N 0 N -382.30730987517 1.8E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.53000923120 (E) Total one-electron terms..... -1399.83422094727 (I) Total two-electron terms..... 571.99690184089 (J) Coulomb.................... 629.83728306391 (K) Exchange+Correlation....... -57.84038122302 (L) Electronic energy............ -827.83731910637 (E+I) (N) Total energy................. -382.30730987517 (A+L) SCFE: SCF energy: DFT -382.30730987517 hartrees iterations: 6 HOMO energy: -0.15177 LUMO energy: 0.03616 Orbital energies: -10.02039 -10.01970 -10.00818 -10.00791 -10.00703 -10.00678 -10.00611 -10.00595 -9.99236 -9.99222 -0.80805 -0.75321 -0.71786 -0.70081 -0.66633 -0.58958 -0.55774 -0.53143 -0.51105 -0.45723 -0.43926 -0.41289 -0.39716 -0.39575 -0.37552 -0.35123 -0.34665 -0.32333 -0.31055 -0.29541 -0.28543 -0.26282 -0.21245 -0.19593 -0.15177 0.03616 0.09096 0.11068 0.18139 0.27070 0.33369 0.33990 0.38063 0.38628 0.41015 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0063 Y= 0.0142 Z= 0.0000 Tot= 0.0155 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -2.984553E-03 2.858027E-04 5.868948E-10 2 C2 1.343503E-03 -2.323328E-03 6.033896E-10 3 C3 2.625983E-03 2.768537E-03 8.504057E-10 4 C4 1.492409E-02 -4.045961E-03 4.630273E-10 5 C5 -3.808348E-02 -4.283303E-03 1.013638E-10 6 H6 -5.429355E-05 -6.100664E-05 2.531303E-11 7 H7 2.529905E-05 9.334534E-05 4.057148E-11 8 H8 1.386447E-02 9.105272E-03 2.573875E-12 9 C9 -1.055242E-04 -9.765340E-04 5.056357E-10 10 C10 3.232536E-04 4.314072E-04 2.044788E-10 11 H11 -1.374116E-05 8.334131E-05 1.343860E-11 12 H12 -8.940710E-05 1.693667E-04 1.443885E-12 13 H13 1.549033E-05 5.350221E-05 4.742417E-13 14 C14 3.297017E-04 2.166326E-04 8.768483E-10 15 H15 5.944178E-05 -7.861102E-05 1.899973E-11 16 C16 -1.733115E-04 -1.590481E-04 2.174969E-10 17 H17 -4.966607E-06 -3.296872E-05 1.696269E-11 18 H18 2.443914E-05 -2.334786E-05 1.044301E-11 19 C19 7.918222E-03 4.579984E-04 8.182553E-10 20 H20 9.518368E-07 -1.671937E-03 6.159141E-12 ------------- ------------- ------------- ------------- total -5.442810E-05 9.160649E-06 5.364176E-09 end of program der1b start of program nude calculation at perturbed geometry 8 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.396343 C4 -C9 : 1.497607 C5 -H8 : 1.117990 C5 -C19 : 1.407333 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.415404 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.413006 H8 -C5 -C4 : 120.264052 C19 -C5 -C4 : 122.289370 C19 -C5 -H8 : 117.446579 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 120.295227 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 120.687292 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 179.999999 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.274326171 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.796E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30708891519 1.1E-04 1.3E-03 etot 2 Y Y 0 N -382.30724648185 1.6E-04 4.2E-05 6.3E-04 etot 3 N Y 0 N -382.30725878678 1.2E-05 1.8E-05 5.2E-04 etot 4 N Y 0 N -382.30726592295 7.1E-06 6.4E-06 1.3E-04 etot 5 N Y 0 N -382.30726636804 4.5E-07 2.9E-06 9.9E-05 etot 6 N N 0 N -382.30726655506 1.9E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.27432617130 (E) Total one-electron terms..... -1401.30656377110 (I) Total two-electron terms..... 572.72497104474 (J) Coulomb.................... 630.57227628360 (K) Exchange+Correlation....... -57.84730523886 (L) Electronic energy............ -828.58159272636 (E+I) (N) Total energy................. -382.30726655506 (A+L) SCFE: SCF energy: DFT -382.30726655506 hartrees iterations: 6 HOMO energy: -0.15442 LUMO energy: 0.03864 Orbital energies: -10.02069 -10.01999 -10.00833 -10.00804 -10.00700 -10.00662 -10.00595 -10.00576 -9.99244 -9.99233 -0.81114 -0.75482 -0.71808 -0.69873 -0.66881 -0.58785 -0.56028 -0.53202 -0.50915 -0.45772 -0.43943 -0.40884 -0.39972 -0.39542 -0.37205 -0.35118 -0.34788 -0.32582 -0.31202 -0.29068 -0.28827 -0.26433 -0.21246 -0.19418 -0.15442 0.03864 0.08974 0.11053 0.18310 0.27448 0.32961 0.34115 0.37338 0.38096 0.41073 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0050 Y= -0.0143 Z= 0.0000 Tot= 0.0152 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 3.267534E-03 -4.828432E-04 9.387093E-10 2 C2 -1.982403E-03 1.888233E-03 1.010086E-10 3 C3 -3.221826E-03 -2.794358E-03 4.266482E-10 4 C4 -1.745511E-02 5.356955E-03 4.234527E-10 5 C5 4.023758E-02 2.219651E-03 3.568678E-11 6 H6 -1.157977E-05 3.773753E-05 7.560513E-12 7 H7 -1.099755E-04 -1.506982E-04 -6.021567E-12 8 H8 -1.280503E-02 -7.718439E-03 7.676852E-14 9 C9 -1.210882E-04 1.218678E-03 3.553127E-10 10 C10 -1.837688E-04 -2.203984E-04 9.795112E-10 11 H11 4.688869E-05 -4.346097E-05 3.132714E-11 12 H12 -1.465839E-05 -8.359250E-07 -3.851227E-12 13 H13 -3.895723E-05 3.477947E-05 3.363379E-11 14 C14 -1.417275E-04 -4.203795E-04 6.029241E-10 15 H15 4.238956E-05 -9.066820E-05 -6.479412E-12 16 C16 2.474091E-05 -6.201632E-05 5.756452E-10 17 H17 -2.410932E-05 -2.163575E-05 6.546516E-11 18 H18 -1.750407E-06 -6.742054E-05 1.217238E-11 19 C19 -7.612671E-03 -3.748993E-04 4.606001E-10 20 H20 9.895871E-05 1.668811E-03 9.409053E-12 ------------- ------------- ------------- ------------- total -6.556250E-06 -2.320958E-05 5.042791E-09 end of program der1b start of program nude calculation at perturbed geometry 9 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.412261 C4 -C9 : 1.497607 C5 -H8 : 1.080769 C5 -C19 : 1.428180 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 118.797111 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 122.031299 H8 -C5 -C4 : 121.845556 C19 -C5 -C4 : 119.651838 C19 -C5 -H8 : 118.502606 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.551051 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.431467 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 179.999999 C3 -C4 -C5 -C19 : 0.000001 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.693620147 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.824E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30708998293 1.1E-04 1.8E-03 etot 2 Y Y 0 N -382.30726066122 1.7E-04 4.7E-05 9.3E-04 etot 3 N Y 0 N -382.30727445952 1.4E-05 2.0E-05 8.5E-04 etot 4 N Y 0 N -382.30728374809 9.3E-06 7.7E-06 1.9E-04 etot 5 N Y 0 N -382.30728436451 6.2E-07 3.4E-06 1.0E-04 etot 6 N N 0 N -382.30728461378 2.5E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.69362014737 (E) Total one-electron terms..... -1400.16405998605 (I) Total two-electron terms..... 572.16315522490 (J) Coulomb.................... 630.00410212934 (K) Exchange+Correlation....... -57.84094690444 (L) Electronic energy............ -828.00090476115 (E+I) (N) Total energy................. -382.30728461378 (A+L) SCFE: SCF energy: DFT -382.30728461378 hartrees iterations: 6 HOMO energy: -0.15398 LUMO energy: 0.03877 Orbital energies: -10.02074 -10.02010 -10.00817 -10.00733 -10.00710 -10.00660 -10.00629 -10.00547 -9.99230 -9.99185 -0.80857 -0.75445 -0.71734 -0.69776 -0.66801 -0.58854 -0.55969 -0.53149 -0.51058 -0.45696 -0.43932 -0.41240 -0.39883 -0.39566 -0.37298 -0.35085 -0.34674 -0.32378 -0.31123 -0.29356 -0.28768 -0.26396 -0.21186 -0.19244 -0.15398 0.03877 0.08671 0.11034 0.18293 0.27115 0.33373 0.34281 0.37982 0.38187 0.41065 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0126 Y= -0.0144 Z= 0.0000 Tot= 0.0191 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 3.889532E-03 2.659533E-03 3.927779E-10 2 C2 -2.380817E-03 2.147308E-03 -1.002461E-11 3 C3 -3.149363E-04 -3.574991E-03 4.093190E-11 4 C4 -8.369188E-04 7.692078E-03 8.365274E-10 5 C5 -3.745861E-03 -3.836859E-02 1.064814E-10 6 H6 -8.552568E-05 -2.093196E-05 9.223261E-13 7 H7 1.558957E-04 1.640847E-04 2.343289E-12 8 H8 9.010103E-03 1.053019E-02 1.334035E-11 9 C9 -1.825068E-03 1.319346E-03 3.321202E-10 10 C10 -1.701142E-04 -7.164170E-05 3.391515E-10 11 H11 -4.635265E-05 9.127077E-05 4.221571E-11 12 H12 -5.453914E-05 3.526584E-04 1.005208E-11 13 H13 -1.801465E-05 2.007879E-05 2.985960E-12 14 C14 1.543479E-04 -4.164455E-04 3.945570E-10 15 H15 4.924503E-05 -9.308908E-05 2.579399E-11 16 C16 -9.545447E-06 4.306209E-05 2.014799E-10 17 H17 -1.503303E-05 -2.936578E-05 -7.398029E-14 18 H18 1.492125E-05 -3.693479E-05 -4.218470E-13 19 C19 -4.118915E-03 1.729880E-02 -3.779383E-12 20 H20 3.435998E-04 2.742526E-04 2.624646E-12 ------------- ------------- ------------- ------------- total -3.995650E-06 -1.933236E-05 2.730006E-09 end of program der1b start of program nude calculation at perturbed geometry 10 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.430481 C4 -C9 : 1.497607 C5 -H8 : 1.114843 C5 -C19 : 1.376185 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 116.794267 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 124.034143 H8 -C5 -C4 : 117.729269 C19 -C5 -C4 : 122.056823 C19 -C5 -H8 : 120.213908 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.148910 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.833608 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 179.999999 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 179.999999 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 179.999999 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 179.999999 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.115034138 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.795E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30704446574 1.1E-04 1.8E-03 etot 2 Y Y 0 N -382.30722130195 1.8E-04 4.7E-05 8.8E-04 etot 3 N Y 0 N -382.30723322478 1.2E-05 2.0E-05 6.8E-04 etot 4 N Y 0 N -382.30724217099 8.9E-06 7.6E-06 1.8E-04 etot 5 N Y 0 N -382.30724277497 6.0E-07 3.5E-06 9.2E-05 etot 6 N N 0 N -382.30724303548 2.6E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.11503413833 (E) Total one-electron terms..... -1400.98522405146 (I) Total two-electron terms..... 572.56294687765 (J) Coulomb.................... 630.40983391032 (K) Exchange+Correlation....... -57.84688703268 (L) Electronic energy............ -828.42227717381 (E+I) (N) Total energy................. -382.30724303548 (A+L) SCFE: SCF energy: DFT -382.30724303548 hartrees iterations: 6 HOMO energy: -0.15216 LUMO energy: 0.03607 Orbital energies: -10.02028 -10.01967 -10.00887 -10.00804 -10.00709 -10.00650 -10.00647 -10.00567 -9.99279 -9.99236 -0.81062 -0.75354 -0.71875 -0.70189 -0.66696 -0.58901 -0.55801 -0.53186 -0.50986 -0.45800 -0.43951 -0.40917 -0.39768 -0.39576 -0.37492 -0.35143 -0.34769 -0.32537 -0.31135 -0.29352 -0.28506 -0.26315 -0.21323 -0.19764 -0.15216 0.03607 0.09396 0.11109 0.18147 0.27401 0.32883 0.33905 0.37807 0.38107 0.40889 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0130 Y= 0.0137 Z= 0.0000 Tot= 0.0188 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -3.777595E-03 -3.034418E-03 5.826736E-10 2 C2 1.829768E-03 -2.680610E-03 3.785284E-10 3 C3 -7.778724E-05 3.699867E-03 3.987761E-10 4 C4 5.172663E-04 -7.528294E-03 1.032787E-10 5 C5 2.748776E-03 4.180029E-02 5.504013E-10 6 H6 2.237700E-05 -5.841088E-06 6.917583E-12 7 H7 -2.373557E-04 -2.172005E-04 3.910992E-11 8 H8 -7.896709E-03 -1.014334E-02 6.309244E-12 9 C9 1.563099E-03 -1.056781E-03 4.083449E-10 10 C10 3.142007E-04 3.196587E-04 2.309224E-11 11 H11 7.160363E-05 -3.515149E-05 1.800414E-11 12 H12 -4.981897E-05 -1.758935E-04 1.284939E-11 13 H13 -4.889956E-06 6.560768E-05 7.785060E-12 14 C14 3.192147E-05 2.395532E-04 9.569726E-10 15 H15 5.084021E-05 -7.468199E-05 1.342729E-11 16 C16 -1.439898E-04 -2.718204E-04 7.628471E-10 17 H17 -1.306135E-05 -2.557674E-05 4.139903E-11 18 H18 7.041035E-06 -5.346044E-05 2.866247E-11 19 C19 5.259285E-03 -2.054654E-02 3.846399E-10 20 H20 -2.578926E-04 -2.631907E-04 1.618591E-12 ------------- ------------- ------------- ------------- total -4.292235E-05 1.217148E-05 4.725638E-09 end of program der1b start of program nude calculation at perturbed geometry 11 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421400 C4 -C9 : 1.497607 C5 -H8 : 1.097938 C5 -C19 : 1.402424 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.784038 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.032683 H8 -C5 -C4 : 119.719802 C19 -C5 -C4 : 120.821565 C19 -C5 -H8 : 119.333395 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.347495 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.623010 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : -2.546163 C1 -C19 -C5 -H8 :-178.466409 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 1.265837 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : -1.205614 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 178.362410 C3 -C4 -C5 -C19 : 2.457803 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 178.727211 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 178.794386 C5 -C4 -C9 -C10 : 1.272280 C5 -C4 -C9 -H12 :-178.727720 C5 -C19 -C1 -C14 :-178.734163 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : -2.893262 H8 -C5 -C19 -H20 : 2.806965 C9 -C4 -C5 -C19 :-178.797869 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.891455347 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30781821537 1.6E-04 2.6E-03 etot 2 Y Y 0 N -382.30807061294 2.5E-04 3.1E-05 4.2E-04 etot 3 N Y 0 N -382.30808113813 1.1E-05 7.0E-06 1.9E-04 etot 4 N Y 0 N -382.30808212988 9.9E-07 1.5E-06 3.6E-05 etot 5 N N 0 N -382.30808220901 7.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89145534722 (E) Total one-electron terms..... -1400.55212314583 (I) Total two-electron terms..... 572.35258558960 (J) Coulomb.................... 630.19600403909 (K) Exchange+Correlation....... -57.84341844950 (L) Electronic energy............ -828.19953755623 (E+I) (N) Total energy................. -382.30808220901 (A+L) SCFE: SCF energy: DFT -382.30808220901 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03739 Orbital energies: -10.02022 -10.02017 -10.00812 -10.00812 -10.00680 -10.00675 -10.00605 -10.00591 -9.99231 -9.99230 -0.80950 -0.75398 -0.71796 -0.69976 -0.66750 -0.58869 -0.55890 -0.53166 -0.51014 -0.45743 -0.43935 -0.41057 -0.39793 -0.39606 -0.37393 -0.35114 -0.34729 -0.32450 -0.31124 -0.29276 -0.28745 -0.26351 -0.21244 -0.19503 -0.15308 0.03739 0.09024 0.11059 0.18216 0.27234 0.33224 0.34072 0.37935 0.38145 0.41098 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0006 Y= 0.0000 Z= -0.0106 Tot= 0.0106 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.153519E-04 -1.089224E-04 -3.472420E-04 2 C2 -2.938330E-04 -2.480752E-04 3.181096E-04 3 C3 -2.004962E-04 5.302064E-05 -3.256544E-04 4 C4 -5.448557E-06 6.282710E-05 3.375508E-03 5 C5 3.748666E-04 3.042725E-04 -7.087128E-03 6 H6 -3.469744E-05 -1.564371E-05 4.614554E-05 7 H7 -4.167414E-05 -2.928389E-05 -3.676745E-04 8 H8 -9.735163E-05 -9.938440E-05 2.025119E-03 9 C9 -1.047394E-04 9.656011E-05 -1.365766E-04 10 C10 7.589004E-05 1.166195E-04 -2.031410E-05 11 H11 1.701152E-05 2.562179E-05 -7.817860E-06 12 H12 -5.007403E-05 8.969552E-05 -1.233764E-04 13 H13 -1.304447E-05 4.787592E-05 2.120363E-05 14 C14 9.343795E-05 -1.020468E-04 -3.690771E-04 15 H15 4.940227E-05 -8.633598E-05 1.415274E-06 16 C16 -7.435390E-05 -1.145986E-04 4.641013E-06 17 H17 -1.589821E-05 -2.667000E-05 -1.288630E-05 18 H18 1.240729E-05 -4.701219E-05 4.446729E-05 19 C19 1.495741E-04 6.104905E-05 3.126261E-03 20 H20 4.617006E-05 2.203659E-05 -1.654826E-04 ------------- ------------- ------------- ------------- total 2.500764E-06 1.605591E-06 -3.608457E-07 end of program der1b start of program nude calculation at perturbed geometry 12 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421400 C4 -C9 : 1.497607 C5 -H8 : 1.097938 C5 -C19 : 1.402424 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.784038 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.032683 H8 -C5 -C4 : 119.719802 C19 -C5 -C4 : 120.821565 C19 -C5 -H8 : 119.333395 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.347495 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.623010 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 2.546163 C1 -C19 -C5 -H8 : 178.466409 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : -1.265837 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 1.205614 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 :-178.362410 C3 -C4 -C5 -C19 : -2.457803 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 :-178.727211 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 :-178.794386 C5 -C4 -C9 -C10 : -1.272280 C5 -C4 -C9 -H12 : 178.727720 C5 -C19 -C1 -C14 : 178.734163 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 2.893262 H8 -C5 -C19 -H20 : -2.806965 C9 -C4 -C5 -C19 : 178.797869 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.891455347 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30781821537 1.6E-04 2.6E-03 etot 2 Y Y 0 N -382.30807061294 2.5E-04 3.1E-05 4.2E-04 etot 3 N Y 0 N -382.30808113814 1.1E-05 7.0E-06 1.9E-04 etot 4 N Y 0 N -382.30808212988 9.9E-07 1.5E-06 3.6E-05 etot 5 N N 0 N -382.30808220901 7.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89145534722 (E) Total one-electron terms..... -1400.55212314583 (I) Total two-electron terms..... 572.35258558959 (J) Coulomb.................... 630.19600403909 (K) Exchange+Correlation....... -57.84341844950 (L) Electronic energy............ -828.19953755623 (E+I) (N) Total energy................. -382.30808220901 (A+L) SCFE: SCF energy: DFT -382.30808220901 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03739 Orbital energies: -10.02022 -10.02017 -10.00812 -10.00812 -10.00680 -10.00675 -10.00605 -10.00591 -9.99231 -9.99230 -0.80950 -0.75398 -0.71796 -0.69976 -0.66750 -0.58869 -0.55890 -0.53166 -0.51014 -0.45743 -0.43935 -0.41057 -0.39793 -0.39606 -0.37393 -0.35114 -0.34729 -0.32450 -0.31124 -0.29276 -0.28745 -0.26351 -0.21244 -0.19503 -0.15308 0.03739 0.09024 0.11059 0.18216 0.27234 0.33224 0.34072 0.37935 0.38145 0.41098 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0006 Y= 0.0000 Z= 0.0106 Tot= 0.0106 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.153519E-04 -1.089224E-04 3.472432E-04 2 C2 -2.938330E-04 -2.480752E-04 -3.181089E-04 3 C3 -2.004962E-04 5.302064E-05 3.256546E-04 4 C4 -5.448553E-06 6.282710E-05 -3.375507E-03 5 C5 3.748666E-04 3.042725E-04 7.087129E-03 6 H6 -3.469744E-05 -1.564371E-05 -4.614550E-05 7 H7 -4.167414E-05 -2.928389E-05 3.676745E-04 8 H8 -9.735163E-05 -9.938440E-05 -2.025118E-03 9 C9 -1.047394E-04 9.656011E-05 1.365782E-04 10 C10 7.589004E-05 1.166195E-04 2.031509E-05 11 H11 1.701152E-05 2.562179E-05 7.817978E-06 12 H12 -5.007403E-05 8.969552E-05 1.233764E-04 13 H13 -1.304447E-05 4.787592E-05 -2.120360E-05 14 C14 9.343795E-05 -1.020468E-04 3.690779E-04 15 H15 4.940227E-05 -8.633598E-05 -1.415291E-06 16 C16 -7.435390E-05 -1.145986E-04 -4.640211E-06 17 H17 -1.589821E-05 -2.667000E-05 1.288632E-05 18 H18 1.240729E-05 -4.701219E-05 -4.446723E-05 19 C19 1.495741E-04 6.104905E-05 -3.126260E-03 20 H20 4.617006E-05 2.203659E-05 1.654826E-04 ------------- ------------- ------------- ------------- total 2.500747E-06 1.605592E-06 3.687210E-07 end of program der1b start of program nude calculation at perturbed geometry 13 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.117990 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 120.637918 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 118.505060 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 179.999999 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 179.999999 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000001 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.789340197 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30790728159 3.7E-05 6.7E-04 etot 2 N Y 0 N -382.30792070721 1.3E-05 1.8E-05 3.7E-04 etot 3 N Y 0 N -382.30792290037 2.2E-06 6.1E-06 2.6E-04 etot 4 N Y 0 N -382.30792404642 1.1E-06 1.3E-06 2.6E-05 etot 5 N N 0 N -382.30792409555 4.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.78934019734 (E) Total one-electron terms..... -1400.36375667563 (I) Total two-electron terms..... 572.26649238274 (J) Coulomb.................... 630.10523513335 (K) Exchange+Correlation....... -57.83874275061 (L) Electronic energy............ -828.09726429289 (E+I) (N) Total energy................. -382.30792409555 (A+L) SCFE: SCF energy: DFT -382.30792409555 hartrees iterations: 5 HOMO energy: -0.15304 LUMO energy: 0.03748 Orbital energies: -10.02042 -10.02011 -10.00806 -10.00802 -10.00718 -10.00678 -10.00607 -10.00573 -9.99230 -9.99220 -0.80942 -0.75383 -0.71790 -0.69939 -0.66729 -0.58828 -0.55839 -0.53148 -0.50937 -0.45720 -0.43928 -0.40925 -0.39790 -0.39560 -0.37321 -0.35094 -0.34722 -0.32447 -0.31119 -0.29200 -0.28744 -0.26350 -0.21237 -0.19493 -0.15304 0.03748 0.09054 0.11071 0.18224 0.27264 0.32987 0.34020 0.37608 0.38092 0.40910 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0077 Y= -0.0016 Z= 0.0000 Tot= 0.0078 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.438345E-05 -1.921705E-04 5.647524E-10 2 C2 -3.027382E-04 -3.041544E-04 5.320413E-10 3 C3 -1.320818E-05 -1.660411E-04 1.276631E-10 4 C4 6.177742E-04 1.226463E-03 4.630652E-10 5 C5 1.315413E-02 8.076401E-03 9.004194E-11 6 H6 -3.023620E-05 -1.015148E-06 1.325556E-11 7 H7 -4.357067E-06 3.285975E-05 1.187459E-11 8 H8 -1.309264E-02 -8.146692E-03 5.475943E-12 9 C9 -1.656731E-04 1.932985E-04 5.489317E-10 10 C10 8.072779E-05 1.342315E-04 5.163296E-10 11 H11 -1.143388E-05 -1.525605E-05 -5.347898E-12 12 H12 -5.948950E-05 8.615652E-05 2.799367E-11 13 H13 -2.850645E-05 4.342824E-05 4.500146E-12 14 C14 6.664766E-05 -1.117505E-04 3.792038E-10 15 H15 4.979898E-05 -8.579097E-05 8.551369E-13 16 C16 -7.057593E-05 -1.194301E-04 4.232016E-10 17 H17 -1.175303E-05 -2.696604E-05 2.403506E-11 18 H18 9.911288E-06 -4.537646E-05 4.232092E-11 19 C19 -2.687613E-04 -6.167538E-04 4.213142E-11 20 H20 -2.122660E-05 2.483024E-05 9.610797E-12 ------------- ------------- ------------- ------------- total -7.225192E-06 -1.372781E-05 3.821936E-09 end of program der1b start of program nude calculation at perturbed geometry 14 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.077513 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 118.858456 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 120.284522 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 179.999999 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.010994828 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.812E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30789609458 3.9E-05 6.0E-04 etot 2 N Y 0 N -382.30791032991 1.4E-05 1.9E-05 3.8E-04 etot 3 N Y 0 N -382.30791289546 2.6E-06 6.3E-06 2.4E-04 etot 4 N Y 0 N -382.30791410081 1.2E-06 1.5E-06 3.2E-05 etot 5 N N 0 N -382.30791416299 6.2E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.01099482780 (E) Total one-electron terms..... -1400.77234562073 (I) Total two-electron terms..... 572.45343662994 (J) Coulomb.................... 630.30204258979 (K) Exchange+Correlation....... -57.84860595985 (L) Electronic energy............ -828.31890899078 (E+I) (N) Total energy................. -382.30791416299 (A+L) SCFE: SCF energy: DFT -382.30791416299 hartrees iterations: 5 HOMO energy: -0.15314 LUMO energy: 0.03735 Orbital energies: -10.02028 -10.01994 -10.00817 -10.00813 -10.00683 -10.00676 -10.00595 -10.00584 -9.99249 -9.99239 -0.80963 -0.75415 -0.71804 -0.70020 -0.66776 -0.58915 -0.55953 -0.53187 -0.51096 -0.45771 -0.43944 -0.41209 -0.39801 -0.39647 -0.37464 -0.35136 -0.34737 -0.32456 -0.31131 -0.29354 -0.28744 -0.26359 -0.21254 -0.19518 -0.15314 0.03735 0.09016 0.11051 0.18216 0.27241 0.33368 0.34126 0.38024 0.38365 0.41114 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0088 Y= 0.0007 Z= 0.0000 Tot= 0.0089 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.546119E-05 7.785380E-06 6.182165E-10 2 C2 -2.810625E-04 -1.906509E-04 2.764132E-10 3 C3 -3.815657E-04 2.406149E-04 1.951495E-10 4 C4 -8.742541E-04 -1.067635E-03 3.368379E-10 5 C5 -1.356259E-02 -8.885491E-03 2.874145E-10 6 H6 -3.021276E-05 -2.201318E-05 3.434115E-12 7 H7 -7.580356E-05 -8.677666E-05 1.405762E-11 8 H8 1.414819E-02 9.442682E-03 5.540646E-12 9 C9 -1.657044E-05 1.706468E-05 3.529118E-11 10 C10 7.417303E-05 1.006479E-04 1.084618E-10 11 H11 3.521658E-05 6.535196E-05 1.844615E-12 12 H12 -4.618876E-05 8.784259E-05 2.424280E-11 13 H13 6.215933E-06 3.758464E-05 1.938772E-11 14 C14 1.143211E-04 -9.630517E-05 3.945519E-10 15 H15 5.645022E-05 -8.710312E-05 1.169071E-12 16 C16 -8.291018E-05 -1.101889E-04 4.208579E-10 17 H17 -6.840138E-06 -2.747273E-05 3.674453E-11 18 H18 1.236921E-05 -3.706682E-05 2.226269E-11 19 C19 6.735864E-04 5.605803E-04 4.906937E-10 20 H20 1.010500E-04 2.492243E-05 4.728416E-11 ------------- ------------- ------------- ------------- total -4.096395E-05 -2.562667E-05 3.339856E-09 end of program der1b start of program nude calculation at perturbed geometry 15 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.114843 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 118.724271 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 120.418707 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.831233114 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30797623709 3.7E-05 6.2E-04 etot 2 N Y 0 N -382.30799120495 1.5E-05 1.7E-05 2.9E-04 etot 3 N Y 0 N -382.30799293971 1.7E-06 6.0E-06 2.6E-04 etot 4 N Y 0 N -382.30799405840 1.1E-06 1.3E-06 2.6E-05 etot 5 N N 0 N -382.30799410695 4.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.83123311444 (E) Total one-electron terms..... -1400.44231750661 (I) Total two-electron terms..... 572.30309028521 (J) Coulomb.................... 630.14266784960 (K) Exchange+Correlation....... -57.83957756439 (L) Electronic energy............ -828.13922722140 (E+I) (N) Total energy................. -382.30799410695 (A+L) SCFE: SCF energy: DFT -382.30799410695 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03745 Orbital energies: -10.02038 -10.01975 -10.00819 -10.00810 -10.00715 -10.00671 -10.00630 -10.00587 -9.99238 -9.99236 -0.80945 -0.75400 -0.71798 -0.69926 -0.66743 -0.58825 -0.55889 -0.53171 -0.50902 -0.45748 -0.43913 -0.40993 -0.39761 -0.39584 -0.37328 -0.35123 -0.34735 -0.32448 -0.31117 -0.29274 -0.28676 -0.26355 -0.21247 -0.19495 -0.15308 0.03745 0.09049 0.11060 0.18221 0.27263 0.32994 0.33964 0.37741 0.38091 0.40852 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0013 Y= 0.0042 Z= 0.0000 Tot= 0.0044 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -7.634967E-05 8.813543E-05 6.946317E-10 2 C2 -3.330703E-04 -2.599938E-04 2.908691E-10 3 C3 -3.223600E-04 1.037641E-04 1.457986E-10 4 C4 -7.401201E-04 -5.206771E-04 4.297754E-10 5 C5 8.210387E-03 1.040463E-02 8.041120E-11 6 H6 -2.182059E-05 -1.255883E-05 5.681952E-12 7 H7 -7.616927E-05 -5.436480E-05 6.371856E-12 8 H8 -8.251882E-03 -1.051738E-02 4.591276E-11 9 C9 -4.009887E-05 1.172693E-04 -5.576133E-11 10 C10 -2.475338E-05 1.713382E-04 9.858354E-11 11 H11 -1.020855E-05 1.094163E-04 1.557654E-11 12 H12 -5.367143E-05 8.792219E-05 4.522715E-11 13 H13 1.307990E-07 3.521041E-05 1.529746E-11 14 C14 1.590872E-04 -8.289686E-05 3.931062E-10 15 H15 5.219362E-05 -8.679964E-05 3.456318E-12 16 C16 -8.980558E-05 -9.788856E-05 4.225420E-10 17 H17 -1.286833E-05 -2.678229E-05 3.518938E-11 18 H18 1.719968E-05 -4.079682E-05 2.226688E-11 19 C19 1.550985E-03 6.458789E-04 3.280685E-10 20 H20 4.977344E-05 -6.266495E-05 1.949780E-14 ------------- ------------- ------------- ------------- total -1.342067E-05 7.564508E-07 3.023025E-09 end of program der1b start of program nude calculation at perturbed geometry 16 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.080769 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 120.837715 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 118.305263 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 179.999999 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.968273932 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.813E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30796980068 3.8E-05 5.7E-04 etot 2 N Y 0 N -382.30798553720 1.6E-05 1.7E-05 3.0E-04 etot 3 N Y 0 N -382.30798741560 1.9E-06 6.2E-06 2.6E-04 etot 4 N Y 0 N -382.30798857212 1.2E-06 1.4E-06 2.9E-05 etot 5 N N 0 N -382.30798862618 5.4E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.96827393169 (E) Total one-electron terms..... -1400.69306527140 (I) Total two-electron terms..... 572.41680271353 (J) Coulomb.................... 630.26453016300 (K) Exchange+Correlation....... -57.84772744947 (L) Electronic energy............ -828.27626255787 (E+I) (N) Total energy................. -382.30798862618 (A+L) SCFE: SCF energy: DFT -382.30798862618 hartrees iterations: 5 HOMO energy: -0.15309 LUMO energy: 0.03739 Orbital energies: -10.02063 -10.01999 -10.00808 -10.00800 -10.00687 -10.00642 -10.00610 -10.00565 -9.99234 -9.99231 -0.80958 -0.75396 -0.71796 -0.70035 -0.66758 -0.58918 -0.55893 -0.53162 -0.51139 -0.45742 -0.43963 -0.41128 -0.39839 -0.39618 -0.37456 -0.35107 -0.34725 -0.32454 -0.31134 -0.29284 -0.28804 -0.26353 -0.21243 -0.19515 -0.15309 0.03739 0.09023 0.11062 0.18220 0.27243 0.33353 0.34202 0.38012 0.38271 0.41125 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0007 Y= -0.0048 Z= 0.0000 Tot= 0.0048 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 2.684862E-04 -2.927694E-04 4.300213E-10 2 C2 -2.495511E-04 -2.395692E-04 4.178470E-10 3 C3 -6.090824E-05 -2.765063E-05 8.303914E-11 4 C4 5.775199E-04 7.326698E-04 4.870528E-10 5 C5 -8.616600E-03 -1.028942E-02 3.236144E-10 6 H6 -3.903105E-05 -1.101431E-05 2.792635E-11 7 H7 -2.621661E-06 3.065873E-06 1.179791E-11 8 H8 9.312484E-03 1.092829E-02 3.254831E-11 9 C9 -1.486108E-04 1.009748E-04 6.457581E-10 10 C10 1.691394E-04 6.936373E-05 4.177113E-10 11 H11 3.131486E-05 -5.648737E-05 -1.795349E-12 12 H12 -5.212081E-05 8.618288E-05 1.131573E-11 13 H13 -2.141492E-05 4.426815E-05 1.348392E-12 14 C14 1.886450E-05 -1.275608E-04 5.100714E-10 15 H15 5.383570E-05 -8.552144E-05 2.442619E-11 16 C16 -6.324876E-05 -1.339805E-04 5.965526E-10 17 H17 -5.061419E-06 -2.739311E-05 2.482744E-11 18 H18 4.401155E-06 -3.997232E-05 3.732188E-11 19 C19 -1.226149E-03 -7.876596E-04 -1.455959E-11 20 H20 2.895303E-05 1.230569E-04 1.035443E-11 ------------- ------------- ------------- ------------- total -2.031915E-05 -3.112857E-05 4.077180E-09 end of program der1b start of program nude calculation at perturbed geometry 17 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097938 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.755076 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.369019 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 178.415419 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 :-178.409350 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 1.590650 H8 -C5 -C19 -H20 : -1.584581 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898025128 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818465368 5.2E-05 9.2E-04 etot 2 Y Y 0 N -382.30822139819 3.7E-05 1.5E-05 2.2E-04 etot 3 N Y 0 N -382.30822327380 1.9E-06 4.6E-06 1.9E-04 etot 4 N N 0 N -382.30822398191 7.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89802512771 (E) Total one-electron terms..... -1400.56557175196 (I) Total two-electron terms..... 572.35932264233 (J) Coulomb.................... 630.20290098049 (K) Exchange+Correlation....... -57.84357833815 (L) Electronic energy............ -828.20624910962 (E+I) (N) Total energy................. -382.30822398191 (A+L) SCFE: SCF energy: DFT -382.30822398191 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02018 -10.02014 -10.00808 -10.00807 -10.00677 -10.00676 -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 -0.71797 -0.69976 -0.66750 -0.58868 -0.55890 -0.53166 -0.51015 -0.45744 -0.43935 -0.41057 -0.39795 -0.39607 -0.37394 -0.35114 -0.34730 -0.32450 -0.31125 -0.29276 -0.28744 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 0.09036 0.11061 0.18221 0.27250 0.33224 0.34073 0.37936 0.38145 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0001 Y= -0.0001 Z= 0.0102 Tot= 0.0102 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.020379E-04 -1.029482E-04 -4.356489E-04 2 C2 -2.983182E-04 -2.491718E-04 4.529962E-05 3 C3 -1.968406E-04 4.291737E-05 -3.806891E-04 4 C4 -1.147420E-04 1.058634E-04 -1.292587E-04 5 C5 4.794168E-04 4.047662E-04 2.025754E-03 6 H6 -3.131463E-05 -1.245259E-05 5.623954E-05 7 H7 -3.971556E-05 -2.796635E-05 -8.456311E-06 8 H8 -1.298364E-04 -1.251525E-04 -1.411897E-03 9 C9 -9.222109E-05 1.022142E-04 1.923237E-04 10 C10 7.480161E-05 1.132850E-04 -1.036783E-05 11 H11 1.070555E-05 2.633300E-05 -1.472897E-05 12 H12 -4.947245E-05 8.646963E-05 3.147877E-06 13 H13 -1.104369E-05 4.169373E-05 -6.286985E-06 14 C14 9.117929E-05 -1.044793E-04 -2.520898E-06 15 H15 5.000004E-05 -8.582250E-05 -7.787379E-07 16 C16 -7.395041E-05 -1.130521E-04 5.641341E-06 17 H17 -1.107629E-05 -2.734888E-05 1.914089E-07 18 H18 1.075671E-05 -4.196420E-05 -1.927406E-07 19 C19 1.906728E-04 -6.020021E-05 -1.766012E-04 20 H20 3.984179E-05 2.766916E-05 2.523958E-04 ------------- ------------- ------------- ------------- total 8.811802E-07 6.529826E-07 3.565709E-06 end of program der1b start of program nude calculation at perturbed geometry 18 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097938 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.755076 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.369019 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 :-178.415419 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 178.409350 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : -1.590650 H8 -C5 -C19 -H20 : 1.584581 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898025128 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818465368 5.2E-05 9.2E-04 etot 2 Y Y 0 N -382.30822139819 3.7E-05 1.5E-05 2.2E-04 etot 3 N Y 0 N -382.30822327380 1.9E-06 4.6E-06 1.9E-04 etot 4 N N 0 N -382.30822398191 7.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89802512771 (E) Total one-electron terms..... -1400.56557175196 (I) Total two-electron terms..... 572.35932264234 (J) Coulomb.................... 630.20290098049 (K) Exchange+Correlation....... -57.84357833815 (L) Electronic energy............ -828.20624910962 (E+I) (N) Total energy................. -382.30822398191 (A+L) SCFE: SCF energy: DFT -382.30822398191 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02018 -10.02014 -10.00808 -10.00807 -10.00677 -10.00676 -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 -0.71797 -0.69976 -0.66750 -0.58868 -0.55890 -0.53166 -0.51015 -0.45744 -0.43935 -0.41057 -0.39795 -0.39607 -0.37394 -0.35114 -0.34730 -0.32450 -0.31125 -0.29276 -0.28744 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 0.09036 0.11061 0.18221 0.27250 0.33224 0.34073 0.37936 0.38145 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0001 Y= -0.0001 Z= -0.0102 Tot= 0.0102 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.020379E-04 -1.029482E-04 4.356502E-04 2 C2 -2.983182E-04 -2.491718E-04 -4.529868E-05 3 C3 -1.968406E-04 4.291737E-05 3.806892E-04 4 C4 -1.147420E-04 1.058634E-04 1.292591E-04 5 C5 4.794168E-04 4.047662E-04 -2.025753E-03 6 H6 -3.131463E-05 -1.245259E-05 -5.623955E-05 7 H7 -3.971556E-05 -2.796635E-05 8.456340E-06 8 H8 -1.298364E-04 -1.251525E-04 1.411897E-03 9 C9 -9.222109E-05 1.022142E-04 -1.923217E-04 10 C10 7.480161E-05 1.132850E-04 1.036905E-05 11 H11 1.070555E-05 2.633300E-05 1.472898E-05 12 H12 -4.947245E-05 8.646963E-05 -3.147853E-06 13 H13 -1.104369E-05 4.169373E-05 6.287014E-06 14 C14 9.117929E-05 -1.044793E-04 2.521789E-06 15 H15 5.000004E-05 -8.582250E-05 7.787320E-07 16 C16 -7.395041E-05 -1.130521E-04 -5.640528E-06 17 H17 -1.107629E-05 -2.734888E-05 -1.914002E-07 18 H18 1.075671E-05 -4.196420E-05 1.927981E-07 19 C19 1.906728E-04 -6.020022E-05 1.766021E-04 20 H20 3.984179E-05 2.766916E-05 -2.523958E-04 ------------- ------------- ------------- ------------- total 8.811915E-07 6.529989E-07 -3.556032E-06 end of program der1b start of program nude calculation at perturbed geometry 19 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.491925 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.327233 C9 -H12 : 1.126343 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 120.162132 C9 -C4 -C5 : 122.048598 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 128.452387 H12 -C9 -C4 : 113.174050 H12 -C9 -C10 : 118.373563 H11 -C10 -C9 : 121.778619 H13 -C10 -C9 : 122.096695 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000001 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000001 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.137054207 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.812E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30706890256 8.9E-05 1.9E-03 etot 2 Y Y 0 N -382.30717047548 1.0E-04 3.4E-05 5.3E-04 etot 3 N Y 0 N -382.30717139369 9.2E-07 1.5E-05 6.0E-04 etot 4 N Y 0 N -382.30717910135 7.7E-06 3.5E-06 1.0E-04 etot 5 N N 0 N -382.30717937603 2.7E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.13705420710 (E) Total one-electron terms..... -1401.01557479435 (I) Total two-electron terms..... 572.57134121122 (J) Coulomb.................... 630.41877203097 (K) Exchange+Correlation....... -57.84743081975 (L) Electronic energy............ -828.44423358313 (E+I) (N) Total energy................. -382.30717937603 (A+L) SCFE: SCF energy: DFT -382.30717937603 hartrees iterations: 5 HOMO energy: -0.15413 LUMO energy: 0.03760 Orbital energies: -10.02069 -10.02054 -10.00844 -10.00841 -10.00743 -10.00683 -10.00677 -10.00609 -9.99267 -9.99243 -0.81002 -0.75520 -0.71957 -0.70009 -0.66881 -0.58869 -0.55963 -0.53009 -0.50967 -0.45684 -0.43970 -0.41126 -0.39809 -0.39730 -0.37429 -0.35280 -0.34580 -0.32512 -0.30864 -0.29407 -0.28590 -0.26501 -0.21419 -0.19536 -0.15413 0.03760 0.09005 0.11258 0.18440 0.27299 0.32870 0.33688 0.37641 0.38028 0.41116 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0027 Y= -0.0446 Z= 0.0000 Tot= 0.0447 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.154018E-04 -2.541380E-05 5.516405E-10 2 C2 -2.678426E-05 -2.155277E-04 1.944341E-10 3 C3 -5.788892E-04 1.544094E-03 4.121343E-10 4 C4 6.158108E-03 -2.790650E-03 1.506363E-10 5 C5 3.289542E-04 -1.487586E-03 1.747466E-10 6 H6 -5.780789E-05 5.988619E-05 -1.432645E-12 7 H7 -1.265741E-04 8.268130E-05 1.336071E-11 8 H8 -3.704706E-05 6.547599E-05 1.107213E-12 9 C9 -4.270642E-02 -8.324916E-03 7.233921E-11 10 C10 1.825783E-02 1.361461E-02 3.864058E-10 11 H11 7.298117E-04 1.581916E-03 2.423932E-12 12 H12 1.793386E-02 -3.002962E-03 7.468308E-12 13 H13 -5.230877E-04 -5.836444E-04 3.576878E-11 14 C14 9.410831E-05 -1.396342E-04 5.588345E-10 15 H15 4.068000E-05 -7.883847E-05 1.121220E-11 16 C16 -7.091397E-05 -8.309155E-05 4.717520E-10 17 H17 -1.612697E-05 -3.053852E-05 2.950543E-11 18 H18 1.290627E-05 -4.523518E-05 1.049202E-11 19 C19 4.955017E-04 -8.445347E-05 4.145036E-10 20 H20 2.884830E-05 -4.589520E-05 3.013349E-11 ------------- ------------- ------------- ------------- total 5.235871E-05 1.027719E-05 3.527466E-09 end of program der1b start of program nude calculation at perturbed geometry 20 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.503734 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.361604 C9 -H12 : 1.074495 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 118.188828 C9 -C4 -C5 : 124.021902 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 124.764114 H12 -C9 -C4 : 115.698735 H12 -C9 -C10 : 119.537151 H11 -C10 -C9 : 123.493589 H13 -C10 -C9 : 120.381725 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000001 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.662145491 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30705253275 8.5E-05 1.8E-03 etot 2 Y Y 0 N -382.30714803028 9.5E-05 3.2E-05 4.8E-04 etot 3 N Y 0 N -382.30714642991 -1.6E-06 1.5E-05 7.1E-04 etot 4 N Y 0 N -382.30715361868 7.2E-06 3.5E-06 1.1E-04 etot 5 N N 0 N -382.30715387032 2.5E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.66214549118 (E) Total one-electron terms..... -1400.11393560826 (I) Total two-electron terms..... 572.14463624675 (J) Coulomb.................... 629.98467732364 (K) Exchange+Correlation....... -57.84004107689 (L) Electronic energy............ -827.96929936150 (E+I) (N) Total energy................. -382.30715387032 (A+L) SCFE: SCF energy: DFT -382.30715387032 hartrees iterations: 5 HOMO energy: -0.15205 LUMO energy: 0.03717 Orbital energies: -10.01992 -10.01971 -10.00788 -10.00782 -10.00673 -10.00619 -10.00588 -10.00521 -9.99235 -9.99200 -0.80904 -0.75286 -0.71645 -0.69947 -0.66625 -0.58877 -0.55827 -0.53355 -0.51067 -0.45814 -0.43898 -0.41011 -0.39786 -0.39475 -0.37367 -0.35036 -0.34845 -0.32394 -0.31350 -0.29144 -0.28834 -0.26217 -0.21073 -0.19476 -0.15205 0.03717 0.09065 0.10850 0.18011 0.27209 0.33283 0.34524 0.37816 0.38655 0.40914 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0006 Y= 0.0429 Z= 0.0000 Tot= 0.0429 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.878806E-05 -1.726902E-04 5.541267E-10 2 C2 -5.590922E-04 -2.870244E-04 -1.689695E-11 3 C3 1.909782E-04 -1.467930E-03 2.511179E-11 4 C4 -6.473647E-03 3.061830E-03 3.783855E-10 5 C5 2.794773E-04 1.952134E-03 2.167193E-10 6 H6 -9.118865E-06 -8.643609E-05 2.367206E-11 7 H7 4.929306E-05 -1.380321E-04 3.221421E-12 8 H8 1.117516E-04 -4.183107E-05 8.484330E-12 9 C9 4.474545E-02 6.117026E-03 2.358801E-10 10 C10 -1.742039E-02 -1.178678E-02 4.040989E-12 11 H11 -6.136678E-04 -1.461497E-03 8.306203E-12 12 H12 -2.085962E-02 3.894542E-03 8.664976E-12 13 H13 5.173297E-04 6.827763E-04 -2.591801E-12 14 C14 9.597061E-05 -6.570633E-05 5.401903E-10 15 H15 6.067950E-05 -9.374704E-05 -1.956569E-12 16 C16 -7.952712E-05 -1.385563E-04 4.872294E-10 17 H17 -1.279531E-05 -2.453760E-05 2.704638E-12 18 H18 1.115840E-05 -4.584317E-05 4.825346E-11 19 C19 -1.115651E-04 -2.799610E-05 4.972842E-10 20 H20 5.368220E-05 9.989418E-05 1.942662E-12 ------------- ------------- ------------- ------------- total 6.512820E-05 -3.040984E-05 3.022773E-09 end of program der1b start of program nude calculation at perturbed geometry 21 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.523410 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.324263 C9 -H12 : 1.095421 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.393693 C9 -C4 -C5 : 122.817038 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.071855 H12 -C9 -C4 : 112.855596 H12 -C9 -C10 : 121.072549 H11 -C10 -C9 : 123.390711 H13 -C10 -C9 : 120.484603 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000001 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000001 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.663761112 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30707453277 1.1E-04 2.5E-03 etot 2 Y Y 0 N -382.30725574286 1.8E-04 4.6E-05 9.9E-04 etot 3 N Y 0 N -382.30726377330 8.0E-06 1.9E-05 7.9E-04 etot 4 N Y 0 N -382.30727390006 1.0E-05 4.7E-06 9.9E-05 etot 5 N N 0 N -382.30727428176 3.8E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.66376111152 (E) Total one-electron terms..... -1400.08734557099 (I) Total two-electron terms..... 572.11631017771 (J) Coulomb.................... 629.96237211800 (K) Exchange+Correlation....... -57.84606194029 (L) Electronic energy............ -827.97103539328 (E+I) (N) Total energy................. -382.30727428176 (A+L) SCFE: SCF energy: DFT -382.30727428176 hartrees iterations: 5 HOMO energy: -0.15481 LUMO energy: 0.03970 Orbital energies: -10.01994 -10.01920 -10.00891 -10.00795 -10.00662 -10.00642 -10.00577 -10.00567 -9.99389 -9.99209 -0.80879 -0.75374 -0.72002 -0.69950 -0.66859 -0.58731 -0.55826 -0.53150 -0.51018 -0.45770 -0.43920 -0.41018 -0.39828 -0.39760 -0.37382 -0.35355 -0.34795 -0.32374 -0.30995 -0.29131 -0.28642 -0.26327 -0.21486 -0.19482 -0.15481 0.03970 0.09057 0.11297 0.18177 0.27203 0.32612 0.33957 0.37502 0.38154 0.41157 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0023 Y= 0.0275 Z= 0.0000 Tot= 0.0276 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.809546E-05 1.746042E-04 5.796760E-10 2 C2 1.993283E-05 -5.740460E-04 1.822368E-10 3 C3 6.168397E-05 2.218108E-03 4.788693E-10 4 C4 -1.353266E-03 1.111019E-02 8.634218E-10 5 C5 -7.611712E-04 1.385691E-03 4.059257E-10 6 H6 -4.622024E-05 6.843073E-06 2.081618E-11 7 H7 -1.597372E-04 -9.907714E-05 1.540882E-11 8 H8 1.204792E-04 1.886963E-05 4.097616E-12 9 C9 -8.751931E-03 -3.875971E-02 7.283610E-11 10 C10 1.274518E-02 2.123108E-02 2.889402E-11 11 H11 -3.648892E-04 -5.223707E-04 2.567214E-11 12 H12 -3.232707E-03 3.904021E-03 1.921168E-11 13 H13 1.419085E-03 9.038490E-04 -2.513513E-12 14 C14 5.152492E-05 -2.376318E-04 5.636986E-10 15 H15 4.435271E-05 -8.815253E-05 1.025346E-11 16 C16 -1.331732E-05 -6.079684E-05 4.746211E-10 17 H17 -1.253192E-05 -2.660923E-05 3.179455E-11 18 H18 8.873409E-06 -4.663053E-05 1.247427E-11 19 C19 1.263963E-04 -5.227078E-04 5.420734E-10 20 H20 3.783474E-05 1.753089E-05 6.946818E-12 ------------- ------------- ------------- ------------- total 2.766793E-05 3.304683E-05 4.336415E-09 end of program der1b start of program nude calculation at perturbed geometry 22 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.471828 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.364493 C9 -H12 : 1.106002 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 118.941704 C9 -C4 -C5 : 123.269026 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 127.085232 H12 -C9 -C4 : 116.006787 H12 -C9 -C10 : 116.907981 H11 -C10 -C9 : 121.925346 H13 -C10 -C9 : 121.949968 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000001 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.148530947 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.812E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30709600979 1.1E-04 2.1E-03 etot 2 Y Y 0 N -382.30727819248 1.8E-04 4.6E-05 1.1E-03 etot 3 N Y 0 N -382.30728701304 8.8E-06 1.9E-05 9.5E-04 etot 4 N Y 0 N -382.30729721202 1.0E-05 5.2E-06 9.8E-05 etot 5 N Y 0 N -382.30729764148 4.3E-07 2.1E-06 5.0E-05 etot 6 N N 0 N -382.30729773072 8.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.14853094672 (E) Total one-electron terms..... -1401.07049497809 (I) Total two-electron terms..... 572.61466630064 (J) Coulomb.................... 630.45650091279 (K) Exchange+Correlation....... -57.84183461215 (L) Electronic energy............ -828.45582867745 (E+I) (N) Total energy................. -382.30729773072 (A+L) SCFE: SCF energy: DFT -382.30729773072 hartrees iterations: 6 HOMO energy: -0.15104 LUMO energy: 0.03498 Orbital energies: -10.02119 -10.02041 -10.00827 -10.00732 -10.00712 -10.00688 -10.00625 -10.00608 -9.99248 -9.99097 -0.81029 -0.75454 -0.71620 -0.70002 -0.66613 -0.59013 -0.55958 -0.53184 -0.51014 -0.45714 -0.43959 -0.41103 -0.39780 -0.39464 -0.37409 -0.35030 -0.34507 -0.32534 -0.31260 -0.29425 -0.28770 -0.26406 -0.21030 -0.19524 -0.15104 0.03498 0.09019 0.10850 0.18282 0.27315 0.33483 0.34232 0.38056 0.38452 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0027 Y= -0.0209 Z= 0.0000 Tot= 0.0210 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.296261E-04 -4.169179E-04 8.262390E-10 2 C2 -6.306098E-04 9.748376E-05 5.432404E-11 3 C3 -4.917442E-04 -2.318277E-03 -5.286125E-11 4 C4 1.612085E-03 -1.260155E-02 7.742511E-11 5 C5 1.434240E-03 -9.875416E-04 3.730104E-10 6 H6 -2.203131E-05 -3.198811E-05 3.928922E-12 7 H7 6.244366E-05 5.311278E-05 6.910696E-12 8 H8 -5.119004E-05 1.437869E-05 2.943403E-11 9 C9 5.780508E-03 3.923622E-02 5.862400E-10 10 C10 -1.048092E-02 -1.922570E-02 8.333031E-10 11 H11 3.755661E-04 5.763227E-04 1.766694E-11 12 H12 3.346581E-03 -3.952676E-03 3.740701E-11 13 H13 -1.381463E-03 -7.282735E-04 3.322850E-11 14 C14 1.389138E-04 8.018865E-05 4.584576E-10 15 H15 5.211202E-05 -8.588612E-05 2.415350E-11 16 C16 -1.372748E-04 -1.708665E-04 2.103725E-10 17 H17 -2.294577E-05 -2.601064E-05 7.798889E-12 18 H18 1.522211E-05 -5.259925E-05 1.307497E-11 19 C19 2.629281E-04 4.822117E-04 1.174931E-10 20 H20 3.678338E-05 3.996686E-05 6.855695E-12 ------------- ------------- ------------- ------------- total 2.882507E-05 -1.841165E-05 3.664463E-09 end of program der1b start of program nude calculation at perturbed geometry 23 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497841 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344528 C9 -H12 : 1.100724 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.166600 C9 -C4 -C5 : 123.033325 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.553727 H12 -C9 -C4 : 114.395489 H12 -C9 -C10 : 118.926536 H11 -C10 -C9 : 122.639957 H13 -C10 -C9 : 121.221521 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 :-178.840847 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 :-178.410126 C3 -C4 -C9 -H12 : -2.536968 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : -2.819120 C4 -C9 -C10 -H13 : 178.586803 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 2.813074 C5 -C4 -C9 -H12 : 178.686232 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 1.159153 H8 -C5 -C4 -C9 : -1.207349 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 178.792651 H11 -C10 -C9 -H12 :-178.524700 H12 -C9 -C10 -H13 : 2.881223 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.892202908 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30782023769 1.5E-04 3.2E-03 etot 2 Y Y 0 N -382.30807390240 2.5E-04 3.0E-05 4.7E-04 etot 3 N Y 0 N -382.30808423204 1.0E-05 6.8E-06 1.7E-04 etot 4 N Y 0 N -382.30808509322 8.6E-07 1.7E-06 5.3E-05 etot 5 N N 0 N -382.30808518977 9.7E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89220290805 (E) Total one-electron terms..... -1400.55387356396 (I) Total two-electron terms..... 572.35358546614 (J) Coulomb.................... 630.19699946156 (K) Exchange+Correlation....... -57.84341399543 (L) Electronic energy............ -828.20028809782 (E+I) (N) Total energy................. -382.30808518977 (A+L) SCFE: SCF energy: DFT -382.30808518977 hartrees iterations: 5 HOMO energy: -0.15307 LUMO energy: 0.03739 Orbital energies: -10.02021 -10.02016 -10.00812 -10.00809 -10.00677 -10.00677 -10.00605 -10.00591 -9.99235 -9.99229 -0.80951 -0.75396 -0.71794 -0.69978 -0.66749 -0.58867 -0.55891 -0.53165 -0.51017 -0.45742 -0.43933 -0.41059 -0.39794 -0.39604 -0.37396 -0.35112 -0.34727 -0.32452 -0.31121 -0.29276 -0.28745 -0.26350 -0.21243 -0.19505 -0.15307 0.03739 0.09037 0.11049 0.18205 0.27245 0.33222 0.34072 0.37936 0.38145 0.41098 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0006 Y= 0.0015 Z= -0.0100 Tot= 0.0102 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.019386E-04 -9.960829E-05 4.822954E-05 2 C2 -2.931585E-04 -2.468428E-04 -3.688101E-04 3 C3 -1.926848E-04 4.278030E-05 -1.927902E-04 4 C4 -9.697575E-05 1.593069E-04 3.178044E-03 5 C5 2.939070E-04 2.427121E-04 -1.372978E-04 6 H6 -3.392016E-05 -1.542832E-05 -1.801188E-06 7 H7 -3.981554E-05 -2.802254E-05 1.924866E-04 8 H8 3.639089E-05 1.443367E-05 1.936170E-04 9 C9 -1.619141E-04 2.039537E-04 -6.926790E-03 10 C10 -4.176577E-05 -3.213289E-05 2.637380E-03 11 H11 2.788099E-05 3.050524E-05 -2.341024E-04 12 H12 1.205579E-04 6.232645E-05 2.212591E-03 13 H13 -1.322295E-05 5.754444E-05 -2.776804E-04 14 C14 9.589137E-05 -1.004645E-04 4.898841E-05 15 H15 5.030585E-05 -8.669124E-05 1.676335E-07 16 C16 -7.517341E-05 -1.153145E-04 -4.369539E-06 17 H17 -1.620429E-05 -2.639149E-05 -2.902334E-06 18 H18 1.257053E-05 -4.715118E-05 3.702973E-07 19 C19 1.907024E-04 -4.695532E-05 -3.443344E-04 20 H20 4.008738E-05 2.740725E-05 -8.304298E-06 ------------- ------------- ------------- ------------- total 5.397615E-06 -4.032990E-06 1.269197E-05 end of program der1b start of program nude calculation at perturbed geometry 24 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497841 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344528 C9 -H12 : 1.100724 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.166600 C9 -C4 -C5 : 123.033325 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.553727 H12 -C9 -C4 : 114.395489 H12 -C9 -C10 : 118.926536 H11 -C10 -C9 : 122.639957 H13 -C10 -C9 : 121.221521 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 178.840847 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 178.410126 C3 -C4 -C9 -H12 : 2.536968 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 2.819120 C4 -C9 -C10 -H13 :-178.586803 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : -2.813074 C5 -C4 -C9 -H12 :-178.686232 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : -1.159153 H8 -C5 -C4 -C9 : 1.207349 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 :-178.792651 H11 -C10 -C9 -H12 : 178.524700 H12 -C9 -C10 -H13 : -2.881223 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.892202908 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30782023769 1.5E-04 3.2E-03 etot 2 Y Y 0 N -382.30807390240 2.5E-04 3.0E-05 4.7E-04 etot 3 N Y 0 N -382.30808423204 1.0E-05 6.8E-06 1.7E-04 etot 4 N Y 0 N -382.30808509322 8.6E-07 1.7E-06 5.3E-05 etot 5 N N 0 N -382.30808518977 9.7E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89220290805 (E) Total one-electron terms..... -1400.55387356396 (I) Total two-electron terms..... 572.35358546614 (J) Coulomb.................... 630.19699946157 (K) Exchange+Correlation....... -57.84341399543 (L) Electronic energy............ -828.20028809782 (E+I) (N) Total energy................. -382.30808518977 (A+L) SCFE: SCF energy: DFT -382.30808518977 hartrees iterations: 5 HOMO energy: -0.15307 LUMO energy: 0.03739 Orbital energies: -10.02021 -10.02016 -10.00812 -10.00809 -10.00677 -10.00677 -10.00605 -10.00591 -9.99235 -9.99229 -0.80951 -0.75396 -0.71794 -0.69978 -0.66749 -0.58867 -0.55891 -0.53165 -0.51017 -0.45742 -0.43933 -0.41059 -0.39794 -0.39604 -0.37396 -0.35112 -0.34727 -0.32452 -0.31121 -0.29276 -0.28745 -0.26350 -0.21243 -0.19505 -0.15307 0.03739 0.09037 0.11049 0.18205 0.27245 0.33222 0.34072 0.37936 0.38145 0.41098 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0006 Y= 0.0015 Z= 0.0100 Tot= 0.0102 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.019386E-04 -9.960829E-05 -4.822833E-05 2 C2 -2.931585E-04 -2.468428E-04 3.688108E-04 3 C3 -1.926848E-04 4.278030E-05 1.927920E-04 4 C4 -9.697576E-05 1.593069E-04 -3.178042E-03 5 C5 2.939070E-04 2.427121E-04 1.372989E-04 6 H6 -3.392016E-05 -1.542832E-05 1.801191E-06 7 H7 -3.981554E-05 -2.802254E-05 -1.924865E-04 8 H8 3.639089E-05 1.443367E-05 -1.936170E-04 9 C9 -1.619141E-04 2.039537E-04 6.926792E-03 10 C10 -4.176577E-05 -3.213291E-05 -2.637379E-03 11 H11 2.788099E-05 3.050524E-05 2.341025E-04 12 H12 1.205579E-04 6.232645E-05 -2.212591E-03 13 H13 -1.322295E-05 5.754444E-05 2.776804E-04 14 C14 9.589137E-05 -1.004645E-04 -4.898685E-05 15 H15 5.030585E-05 -8.669124E-05 -1.675988E-07 16 C16 -7.517341E-05 -1.153145E-04 4.370700E-06 17 H17 -1.620429E-05 -2.639149E-05 2.902349E-06 18 H18 1.257053E-05 -4.715118E-05 -3.702105E-07 19 C19 1.907024E-04 -4.695532E-05 3.443355E-04 20 H20 4.008738E-05 2.740725E-05 8.304302E-06 ------------- ------------- ------------- ------------- total 5.397623E-06 -4.032978E-06 -1.267777E-05 end of program der1b start of program nude calculation at perturbed geometry 25 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.361604 C9 -H12 : 1.100406 C10 -H11 : 1.069786 C10 -H13 : 1.104805 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 125.746876 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 119.819337 H11 -C10 -C9 : 123.299722 H13 -C10 -C9 : 119.078550 H13 -C10 -H11 : 117.621728 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 179.999999 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000001 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.735613226 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30707709271 7.6E-05 1.5E-03 etot 2 Y Y 0 N -382.30715611942 7.9E-05 2.8E-05 4.7E-04 etot 3 N Y 0 N -382.30715523578 -8.8E-07 1.3E-05 5.3E-04 etot 4 N Y 0 N -382.30716128143 6.0E-06 2.8E-06 8.2E-05 etot 5 N N 0 N -382.30716148207 2.0E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.73561322579 (E) Total one-electron terms..... -1400.25595450840 (I) Total two-electron terms..... 572.21317980055 (J) Coulomb.................... 630.05344985939 (K) Exchange+Correlation....... -57.84027005885 (L) Electronic energy............ -828.04277470786 (E+I) (N) Total energy................. -382.30716148207 (A+L) SCFE: SCF energy: DFT -382.30716148207 hartrees iterations: 5 HOMO energy: -0.15205 LUMO energy: 0.03657 Orbital energies: -10.02006 -10.01956 -10.00804 -10.00798 -10.00666 -10.00661 -10.00586 -10.00575 -9.99221 -9.99172 -0.80930 -0.75310 -0.71640 -0.69967 -0.66651 -0.58918 -0.55869 -0.53288 -0.51041 -0.45802 -0.43858 -0.41017 -0.39920 -0.39363 -0.37394 -0.35022 -0.34919 -0.32423 -0.31279 -0.29206 -0.28783 -0.26250 -0.21071 -0.19495 -0.15205 0.03657 0.09048 0.10853 0.18083 0.27234 0.33290 0.34339 0.37956 0.38363 0.41150 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0060 Y= 0.0063 Z= 0.0000 Tot= 0.0087 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.039193E-04 -1.842203E-04 4.033625E-10 2 C2 -3.777492E-04 -2.078064E-04 4.278024E-10 3 C3 -2.437538E-04 -3.214875E-04 1.407658E-10 4 C4 -9.788220E-04 6.810773E-04 5.066088E-10 5 C5 5.621125E-04 -2.003112E-05 8.743071E-12 6 H6 -2.794100E-05 -2.464545E-05 3.534317E-11 7 H7 -5.954397E-05 -3.532884E-05 2.228687E-12 8 H8 2.445758E-05 -8.326508E-05 1.546333E-11 9 C9 1.738706E-02 1.090121E-02 3.803286E-10 10 C10 -4.456587E-02 -4.074591E-03 8.970273E-11 11 H11 2.174216E-02 -2.860785E-03 -1.527832E-11 12 H12 6.545664E-04 1.687279E-03 4.665961E-12 13 H13 5.427052E-03 -5.246500E-03 1.071288E-11 14 C14 8.864144E-05 -4.195690E-05 5.458170E-10 15 H15 4.323101E-05 -8.735703E-05 2.032383E-11 16 C16 -8.099417E-05 -1.324317E-04 6.603829E-10 17 H17 -8.679517E-06 -2.689461E-05 1.353415E-12 18 H18 9.224553E-06 -4.112474E-05 4.622222E-11 19 C19 2.070866E-04 1.009162E-04 3.107135E-11 20 H20 2.654751E-05 3.146898E-05 2.662401E-11 ------------- ------------- ------------- ------------- total -6.729733E-05 1.352906E-05 3.342244E-09 end of program der1b start of program nude calculation at perturbed geometry 26 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.327233 C9 -H12 : 1.100406 C10 -H11 : 1.122206 C10 -H13 : 1.088227 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 127.461845 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.104367 H11 -C10 -C9 : 121.963430 H13 -C10 -C9 : 123.419725 H13 -C10 -H11 : 114.616845 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.065371323 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.812E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30710360346 7.9E-05 1.6E-03 etot 2 Y Y 0 N -382.30719124642 8.8E-05 2.2E-05 3.4E-04 etot 3 N Y 0 N -382.30719235722 1.1E-06 9.9E-06 4.6E-04 etot 4 N Y 0 N -382.30719512963 2.8E-06 2.1E-06 2.9E-05 etot 5 N N 0 N -382.30719523672 1.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.06537132272 (E) Total one-electron terms..... -1400.87740163620 (I) Total two-electron terms..... 572.50483507676 (J) Coulomb.................... 630.35204835953 (K) Exchange+Correlation....... -57.84721328276 (L) Electronic energy............ -828.37256655943 (E+I) (N) Total energy................. -382.30719523672 (A+L) SCFE: SCF energy: DFT -382.30719523672 hartrees iterations: 5 HOMO energy: -0.15410 LUMO energy: 0.03816 Orbital energies: -10.02084 -10.02034 -10.00836 -10.00820 -10.00698 -10.00693 -10.00625 -10.00610 -9.99302 -9.99244 -0.80975 -0.75498 -0.71960 -0.69991 -0.66852 -0.58834 -0.55918 -0.53065 -0.50999 -0.45695 -0.44016 -0.41124 -0.39846 -0.39678 -0.37402 -0.35270 -0.34483 -0.32482 -0.30916 -0.29342 -0.28689 -0.26471 -0.21422 -0.19517 -0.15410 0.03816 0.09023 0.11264 0.18368 0.27273 0.33050 0.33765 0.37732 0.37961 0.40705 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0022 Y= -0.0083 Z= 0.0000 Tot= 0.0086 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.531349E-05 -1.633392E-05 4.107271E-11 2 C2 -2.072185E-04 -2.926211E-04 5.503357E-10 3 C3 -1.465882E-04 4.050573E-04 4.425991E-10 4 C4 7.856259E-04 -4.608801E-04 4.172981E-10 5 C5 2.418886E-05 5.238771E-04 8.721399E-10 6 H6 -3.811316E-05 -1.671955E-06 1.161221E-11 7 H7 -2.099299E-05 -1.755682E-05 1.367344E-11 8 H8 4.168884E-05 1.235013E-04 7.389322E-12 9 C9 -1.827510E-02 -1.231480E-02 2.737905E-10 10 C10 4.217478E-02 6.499188E-03 7.405535E-10 11 H11 -1.872347E-02 2.389196E-03 4.145211E-11 12 H12 -8.484109E-04 -1.585763E-03 7.155638E-13 13 H13 -5.157895E-03 5.333249E-03 1.337322E-12 14 C14 1.001164E-04 -1.606346E-04 4.020360E-10 15 H15 5.607763E-05 -8.575593E-05 3.876656E-11 16 C16 -6.824030E-05 -9.429817E-05 5.876899E-10 17 H17 -1.998961E-05 -2.572438E-05 1.271086E-12 18 H18 1.542152E-05 -4.910418E-05 4.579845E-11 19 C19 1.692817E-04 -1.891930E-04 9.117614E-11 20 H20 5.272722E-05 2.372093E-05 2.560764E-11 ------------- ------------- ------------- ------------- total 9.200587E-06 3.454212E-06 4.606315E-09 end of program der1b start of program nude calculation at perturbed geometry 27 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.364493 C9 -H12 : 1.100406 C10 -H11 : 1.099922 C10 -H13 : 1.071134 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 127.315118 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.251094 H11 -C10 -C9 : 120.559913 H13 -C10 -C9 : 121.506468 H13 -C10 -H11 : 117.933619 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000001 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.478752602 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30706906939 7.6E-05 1.8E-03 etot 2 Y Y 0 N -382.30714263557 7.4E-05 3.3E-05 5.8E-04 etot 3 N Y 0 N -382.30714247001 -1.7E-07 1.5E-05 5.9E-04 etot 4 N Y 0 N -382.30715000970 7.5E-06 3.5E-06 9.8E-05 etot 5 N N 0 N -382.30715029273 2.8E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.47875260177 (E) Total one-electron terms..... -1399.73035901381 (I) Total two-electron terms..... 571.94445611931 (J) Coulomb.................... 629.78353943235 (K) Exchange+Correlation....... -57.83908331304 (L) Electronic energy............ -827.78590289450 (E+I) (N) Total energy................. -382.30715029273 (A+L) SCFE: SCF energy: DFT -382.30715029273 hartrees iterations: 5 HOMO energy: -0.15227 LUMO energy: 0.03604 Orbital energies: -10.02059 -10.02056 -10.00833 -10.00726 -10.00713 -10.00710 -10.00639 -10.00626 -9.99256 -9.99114 -0.80960 -0.75286 -0.71614 -0.70002 -0.66713 -0.58936 -0.55937 -0.53220 -0.51069 -0.45660 -0.43979 -0.41094 -0.39866 -0.39572 -0.37416 -0.35171 -0.34590 -0.32452 -0.31255 -0.29355 -0.28768 -0.26239 -0.21043 -0.19533 -0.15227 0.03604 0.09009 0.10828 0.18064 0.27198 0.33327 0.34282 0.37958 0.38466 0.41083 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0040 Y= -0.0358 Z= 0.0000 Tot= 0.0360 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.450750E-04 -1.775932E-04 1.664208E-10 2 C2 -3.124741E-04 -1.148727E-04 1.869019E-10 3 C3 -5.590936E-04 -1.401362E-04 3.218682E-10 4 C4 8.791553E-04 2.489373E-03 7.982211E-11 5 C5 6.452030E-04 4.094106E-05 1.629652E-11 6 H6 -3.212836E-05 1.317609E-05 6.215539E-12 7 H7 -4.830135E-05 -1.635324E-05 3.076754E-11 8 H8 4.785669E-05 6.713406E-05 7.393764E-13 9 C9 1.158248E-02 1.952557E-02 2.761088E-10 10 C10 -3.423943E-03 -4.536033E-02 1.488821E-10 11 H11 -2.658931E-03 4.010257E-03 1.865557E-11 12 H12 -4.989608E-04 -3.060240E-04 -3.714387E-12 13 H13 -6.061365E-03 2.014883E-02 5.194090E-12 14 C14 1.061000E-04 -5.000325E-05 4.464829E-10 15 H15 3.947092E-05 -8.187101E-05 -1.330431E-12 16 C16 -9.237218E-05 -1.135152E-04 4.881756E-10 17 H17 -8.325739E-06 -2.862948E-05 1.912667E-12 18 H18 1.192552E-05 -4.010138E-05 4.753519E-11 19 C19 2.408311E-04 2.687047E-05 2.786592E-11 20 H20 2.799521E-05 3.193156E-05 2.135862E-12 ------------- ------------- ------------- ------------- total 3.019356E-05 -7.534493E-05 2.266936E-09 end of program der1b start of program nude calculation at perturbed geometry 28 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.324263 C9 -H12 : 1.100406 C10 -H11 : 1.092684 C10 -H13 : 1.121385 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 125.849753 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 119.716459 H11 -C10 -C9 : 124.765190 H13 -C10 -C9 : 120.908228 H13 -C10 -H11 : 114.326582 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 179.999999 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.328738726 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.811E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30704904345 7.7E-05 1.8E-03 etot 2 Y Y 0 N -382.30713051282 8.1E-05 2.6E-05 4.3E-04 etot 3 N Y 0 N -382.30713132874 8.2E-07 1.2E-05 5.5E-04 etot 4 N Y 0 N -382.30713579942 4.5E-06 2.8E-06 6.7E-05 etot 5 N N 0 N -382.30713595670 1.6E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.32873872609 (E) Total one-electron terms..... -1401.41544736758 (I) Total two-electron terms..... 572.77957268479 (J) Coulomb.................... 630.62811026384 (K) Exchange+Correlation....... -57.84853757904 (L) Electronic energy............ -828.63587468278 (E+I) (N) Total energy................. -382.30713595670 (A+L) SCFE: SCF energy: DFT -382.30713595670 hartrees iterations: 5 HOMO energy: -0.15382 LUMO energy: 0.03871 Orbital energies: -10.01985 -10.01981 -10.00908 -10.00790 -10.00647 -10.00645 -10.00573 -10.00561 -9.99360 -9.99210 -0.80949 -0.75538 -0.71978 -0.69956 -0.66788 -0.58811 -0.55853 -0.53121 -0.50970 -0.45833 -0.43903 -0.41044 -0.39907 -0.39494 -0.37378 -0.35245 -0.34655 -0.32456 -0.30963 -0.29187 -0.28706 -0.26492 -0.21448 -0.19480 -0.15382 0.03871 0.09061 0.11295 0.18387 0.27307 0.32890 0.33879 0.37628 0.38052 0.41061 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0049 Y= 0.0314 Z= 0.0000 Tot= 0.0318 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 5.180520E-05 -2.263618E-05 4.557942E-10 2 C2 -2.695676E-04 -3.824498E-04 4.502367E-10 3 C3 1.767461E-04 2.208074E-04 7.679854E-10 4 C4 -1.119562E-03 -2.385501E-03 7.701647E-10 5 C5 -5.905656E-05 4.504705E-04 4.951462E-10 6 H6 -3.237251E-05 -3.999545E-05 1.243206E-11 7 H7 -2.802160E-05 -3.631473E-05 2.536903E-11 8 H8 2.328165E-05 -3.847067E-05 -3.267316E-12 9 C9 -1.379160E-02 -2.093570E-02 2.327842E-10 10 C10 7.124616E-03 4.454996E-02 1.460639E-11 11 H11 2.333078E-03 -3.762617E-03 1.373738E-11 12 H12 3.973382E-04 4.617491E-04 2.158769E-11 13 H13 4.947915E-03 -1.752630E-02 -2.088176E-12 14 C14 8.446135E-05 -1.531278E-04 4.985141E-10 15 H15 6.104961E-05 -9.056372E-05 3.877805E-11 16 C16 -6.030629E-05 -1.116747E-04 5.851184E-10 17 H17 -1.916309E-05 -2.519068E-05 1.859580E-12 18 H18 1.273152E-05 -5.013117E-05 4.611539E-11 19 C19 1.327310E-04 -1.212871E-04 1.211642E-10 20 H20 5.181070E-05 2.492614E-05 2.848129E-11 ------------- ------------- ------------- ------------- total 1.791298E-05 2.594488E-05 4.574520E-09 end of program der1b start of program nude calculation at perturbed geometry 29 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344528 C9 -H12 : 1.100406 C10 -H11 : 1.096309 C10 -H13 : 1.096547 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.585161 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.966671 H11 -C10 -C9 : 122.596963 H13 -C10 -C9 : 121.179606 H13 -C10 -H11 : 116.071172 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 178.595677 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 3.200578 C4 -C9 -C10 -H13 : 178.537818 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : -1.404323 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 :-178.260800 H12 -C9 -C10 -H13 : -2.923561 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.893710396 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30789045366 1.5E-04 3.1E-03 etot 2 Y Y 0 N -382.30810668844 2.2E-04 2.9E-05 4.8E-04 etot 3 N Y 0 N -382.30811491263 8.2E-06 6.7E-06 2.0E-04 etot 4 N Y 0 N -382.30811584481 9.3E-07 1.3E-06 3.0E-05 etot 5 N N 0 N -382.30811590776 6.3E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89371039587 (E) Total one-electron terms..... -1400.55618547223 (I) Total two-electron terms..... 572.35435916860 (J) Coulomb.................... 630.19776202421 (K) Exchange+Correlation....... -57.84340285560 (L) Electronic energy............ -828.20182630362 (E+I) (N) Total energy................. -382.30811590776 (A+L) SCFE: SCF energy: DFT -382.30811590776 hartrees iterations: 5 HOMO energy: -0.15309 LUMO energy: 0.03736 Orbital energies: -10.02024 -10.02019 -10.00814 -10.00814 -10.00680 -10.00680 -10.00607 -10.00593 -9.99232 -9.99225 -0.80953 -0.75398 -0.71794 -0.69980 -0.66749 -0.58869 -0.55893 -0.53165 -0.51017 -0.45743 -0.43933 -0.41060 -0.39792 -0.39601 -0.37398 -0.35114 -0.34725 -0.32452 -0.31122 -0.29279 -0.28747 -0.26353 -0.21243 -0.19507 -0.15309 0.03736 0.09034 0.11049 0.18209 0.27248 0.33221 0.34070 0.37934 0.38141 0.41099 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0007 Y= -0.0025 Z= -0.0260 Tot= 0.0261 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.007320E-04 -1.007630E-04 2.141605E-06 2 C2 -2.933283E-04 -2.471913E-04 4.528863E-06 3 C3 -1.945447E-04 3.893567E-05 -7.429197E-05 4 C4 -1.106285E-04 1.160051E-04 -2.765749E-04 5 C5 2.980536E-04 2.432555E-04 -2.063256E-05 6 H6 -3.398464E-05 -1.539460E-05 5.610748E-06 7 H7 -3.984888E-05 -2.747128E-05 -5.824136E-06 8 H8 3.589550E-05 1.660402E-05 -1.134042E-05 9 C9 1.399247E-05 1.986661E-04 2.632502E-03 10 C10 1.185384E-04 1.750240E-04 -5.714927E-03 11 H11 -1.607386E-04 3.773580E-05 1.938069E-03 12 H12 -6.019114E-05 8.432497E-05 -2.806651E-04 13 H13 3.050703E-05 -1.284308E-04 1.774264E-03 14 C14 9.799899E-05 -9.941773E-05 -4.314372E-06 15 H15 4.933834E-05 -8.646063E-05 2.264848E-07 16 C16 -7.522386E-05 -1.137429E-04 -5.445505E-07 17 H17 -1.736764E-05 -2.646924E-05 1.332313E-07 18 H18 1.298352E-05 -4.825758E-05 7.218085E-07 19 C19 1.890579E-04 -4.527294E-05 2.261336E-05 20 H20 3.986014E-05 2.802709E-05 -1.250393E-06 ------------- ------------- ------------- ------------- total 1.101829E-06 -2.938413E-07 -9.553938E-06 end of program der1b start of program nude calculation at perturbed geometry 30 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344528 C9 -H12 : 1.100406 C10 -H11 : 1.096309 C10 -H13 : 1.096547 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.585161 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.966671 H11 -C10 -C9 : 122.596963 H13 -C10 -C9 : 121.179606 H13 -C10 -H11 : 116.071172 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 :-178.595677 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : -3.200578 C4 -C9 -C10 -H13 :-178.537818 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 1.404323 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 178.260800 H12 -C9 -C10 -H13 : 2.923561 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.893710396 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30789045367 1.5E-04 3.1E-03 etot 2 Y Y 0 N -382.30810668845 2.2E-04 2.9E-05 4.8E-04 etot 3 N Y 0 N -382.30811491264 8.2E-06 6.7E-06 2.0E-04 etot 4 N Y 0 N -382.30811584482 9.3E-07 1.3E-06 3.0E-05 etot 5 N N 0 N -382.30811590776 6.3E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89371039587 (E) Total one-electron terms..... -1400.55618547222 (I) Total two-electron terms..... 572.35435916859 (J) Coulomb.................... 630.19776202420 (K) Exchange+Correlation....... -57.84340285561 (L) Electronic energy............ -828.20182630363 (E+I) (N) Total energy................. -382.30811590776 (A+L) SCFE: SCF energy: DFT -382.30811590776 hartrees iterations: 5 HOMO energy: -0.15309 LUMO energy: 0.03736 Orbital energies: -10.02024 -10.02019 -10.00814 -10.00814 -10.00680 -10.00680 -10.00607 -10.00593 -9.99232 -9.99225 -0.80953 -0.75398 -0.71794 -0.69980 -0.66749 -0.58869 -0.55893 -0.53165 -0.51017 -0.45743 -0.43933 -0.41060 -0.39792 -0.39601 -0.37398 -0.35114 -0.34725 -0.32452 -0.31122 -0.29279 -0.28747 -0.26353 -0.21243 -0.19507 -0.15309 0.03736 0.09034 0.11049 0.18209 0.27248 0.33221 0.34070 0.37934 0.38141 0.41099 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0007 Y= -0.0025 Z= 0.0260 Tot= 0.0261 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.007320E-04 -1.007630E-04 -2.140273E-06 2 C2 -2.933283E-04 -2.471913E-04 -4.528311E-06 3 C3 -1.945447E-04 3.893567E-05 7.429213E-05 4 C4 -1.106285E-04 1.160051E-04 2.765757E-04 5 C5 2.980536E-04 2.432555E-04 2.063266E-05 6 H6 -3.398464E-05 -1.539460E-05 -5.610731E-06 7 H7 -3.984888E-05 -2.747128E-05 5.824143E-06 8 H8 3.589550E-05 1.660402E-05 1.134044E-05 9 C9 1.399247E-05 1.986661E-04 -2.632501E-03 10 C10 1.185384E-04 1.750240E-04 5.714927E-03 11 H11 -1.607385E-04 3.773578E-05 -1.938069E-03 12 H12 -6.019114E-05 8.432497E-05 2.806651E-04 13 H13 3.050703E-05 -1.284308E-04 -1.774264E-03 14 C14 9.799899E-05 -9.941773E-05 4.315307E-06 15 H15 4.933834E-05 -8.646063E-05 -2.264877E-07 16 C16 -7.522386E-05 -1.137429E-04 5.455248E-07 17 H17 -1.736764E-05 -2.646924E-05 -1.332279E-07 18 H18 1.298352E-05 -4.825758E-05 -7.217105E-07 19 C19 1.890579E-04 -4.527294E-05 -2.261169E-05 20 H20 3.986014E-05 2.802709E-05 1.250454E-06 ------------- ------------- ------------- ------------- total 1.101871E-06 -2.938628E-07 9.561847E-06 end of program der1b start of program nude calculation at perturbed geometry 31 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.122206 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.831877 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 115.939875 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.798114392 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30775552342 3.8E-05 8.0E-04 etot 2 N Y 0 N -382.30776671466 1.1E-05 2.2E-05 5.1E-04 etot 3 N Y 0 N -382.30776970374 3.0E-06 8.0E-06 3.8E-04 etot 4 N Y 0 N -382.30777179868 2.1E-06 2.1E-06 7.1E-05 etot 5 N N 0 N -382.30777192061 1.2E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.79811439190 (E) Total one-electron terms..... -1400.38923849331 (I) Total two-electron terms..... 572.28335218080 (J) Coulomb.................... 630.12076469264 (K) Exchange+Correlation....... -57.83741251184 (L) Electronic energy............ -828.10588631251 (E+I) (N) Total energy................. -382.30777192061 (A+L) SCFE: SCF energy: DFT -382.30777192061 hartrees iterations: 5 HOMO energy: -0.15290 LUMO energy: 0.03765 Orbital energies: -10.02008 -10.02006 -10.00801 -10.00787 -10.00664 -10.00661 -10.00590 -10.00576 -9.99303 -9.99222 -0.80936 -0.75369 -0.71750 -0.69964 -0.66704 -0.58807 -0.55878 -0.53053 -0.50964 -0.45643 -0.43906 -0.41041 -0.39692 -0.39585 -0.37373 -0.35104 -0.34597 -0.32438 -0.31039 -0.29267 -0.28716 -0.26341 -0.21228 -0.19492 -0.15290 0.03765 0.09049 0.11085 0.18238 0.27266 0.33218 0.33865 0.37777 0.37948 0.40334 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0034 Y= 0.0184 Z= 0.0000 Tot= 0.0187 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.033736E-04 -1.090112E-04 9.659779E-10 2 C2 -2.967695E-04 -2.421172E-04 4.046504E-10 3 C3 -1.809344E-04 4.566684E-05 3.644977E-10 4 C4 -1.241810E-04 2.065350E-05 4.577466E-10 5 C5 2.671249E-04 2.086867E-04 1.073358E-10 6 H6 -3.257034E-05 -1.568444E-05 3.948493E-12 7 H7 -3.581719E-05 -3.094898E-05 7.933484E-12 8 H8 5.579061E-06 -4.396182E-06 5.933056E-13 9 C9 5.718589E-04 -2.651886E-04 -1.479425E-11 10 C10 1.887072E-02 -2.166185E-03 5.606061E-11 11 H11 -1.949704E-02 2.355546E-03 2.514799E-11 12 H12 -3.497357E-05 1.946885E-04 8.935912E-12 13 H13 9.024546E-05 4.101989E-04 1.250072E-11 14 C14 8.706431E-05 -1.050729E-04 5.351324E-10 15 H15 5.052362E-05 -8.661468E-05 -2.854732E-12 16 C16 -7.156944E-05 -1.203209E-04 4.881407E-10 17 H17 -1.041839E-05 -2.673259E-05 1.959330E-12 18 H18 9.670781E-06 -4.083355E-05 4.729021E-11 19 C19 1.782044E-04 -4.387116E-05 5.216451E-11 20 H20 4.038821E-05 2.529818E-05 1.782252E-12 ------------- ------------- ------------- ------------- total -9.526163E-06 3.760693E-06 3.524149E-09 end of program der1b start of program nude calculation at perturbed geometry 32 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.069786 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.453199 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.318553 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.004024774 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30768720312 4.3E-05 8.5E-04 etot 2 N Y 0 N -382.30769764173 1.0E-05 2.5E-05 5.8E-04 etot 3 N Y 0 N -382.30770372475 6.1E-06 7.8E-06 2.9E-04 etot 4 N Y 0 N -382.30770570709 2.0E-06 2.1E-06 6.7E-05 etot 5 N N 0 N -382.30770583265 1.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.00402477387 (E) Total one-electron terms..... -1400.74864148933 (I) Total two-electron terms..... 572.43691088281 (J) Coulomb.................... 630.28698304251 (K) Exchange+Correlation....... -57.85007215969 (L) Electronic energy............ -828.31173060651 (E+I) (N) Total energy................. -382.30770583265 (A+L) SCFE: SCF energy: DFT -382.30770583265 hartrees iterations: 5 HOMO energy: -0.15330 LUMO energy: 0.03717 Orbital energies: -10.02034 -10.02031 -10.00841 -10.00823 -10.00696 -10.00693 -10.00620 -10.00607 -9.99244 -9.99170 -0.80968 -0.75431 -0.71849 -0.69993 -0.66803 -0.58940 -0.55908 -0.53293 -0.51072 -0.45853 -0.43967 -0.41082 -0.39908 -0.39623 -0.37421 -0.35128 -0.34856 -0.32465 -0.31205 -0.29292 -0.28774 -0.26370 -0.21265 -0.19519 -0.15330 0.03717 0.09022 0.11034 0.18200 0.27238 0.33217 0.34202 0.37925 0.38336 0.41137 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0051 Y= -0.0203 Z= 0.0000 Tot= 0.0210 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.589858E-05 -8.795692E-05 1.571881E-10 2 C2 -2.924318E-04 -2.568760E-04 1.621953E-10 3 C3 -2.052469E-04 4.217556E-05 2.155009E-12 4 C4 -6.956941E-05 1.774516E-04 4.461772E-10 5 C5 3.221857E-04 2.942377E-04 1.962776E-10 6 H6 -3.297115E-05 -1.200996E-05 5.401459E-12 7 H7 -4.334345E-05 -2.356144E-05 7.181090E-12 8 H8 6.085113E-05 3.860950E-05 -5.599816E-12 9 C9 -7.461639E-04 4.853027E-04 3.027657E-10 10 C10 -2.166195E-02 2.900774E-03 -1.146192E-11 11 H11 2.235410E-02 -2.794733E-03 2.513105E-12 12 H12 -7.292863E-05 -2.011648E-05 2.415977E-11 13 H13 -8.968420E-05 -3.399758E-04 -3.760807E-12 14 C14 1.008428E-04 -1.001775E-04 4.507112E-10 15 H15 5.079835E-05 -8.631232E-05 -1.503247E-12 16 C16 -7.803877E-05 -1.064801E-04 4.886137E-10 17 H17 -1.775708E-05 -2.701684E-05 2.337091E-12 18 H18 1.419949E-05 -4.902037E-05 4.680279E-11 19 C19 2.001196E-04 -4.915676E-05 1.056576E-10 20 H20 3.971438E-05 2.994764E-05 4.029088E-12 ------------- ------------- ------------- ------------- total -7.137806E-05 1.510467E-05 2.381840E-09 end of program der1b start of program nude calculation at perturbed geometry 33 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.092684 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 124.021545 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 114.750207 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.862086914 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30815171870 3.3E-05 5.0E-04 etot 2 N Y 0 N -382.30816808024 1.6E-05 1.1E-05 1.7E-04 etot 3 N Y 0 N -382.30816828430 2.0E-07 4.7E-06 2.3E-04 etot 4 N N 0 N -382.30816919679 9.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.86208691447 (E) Total one-electron terms..... -1400.49053928501 (I) Total two-electron terms..... 572.32028317374 (J) Coulomb.................... 630.16442200148 (K) Exchange+Correlation....... -57.84413882773 (L) Electronic energy............ -828.17025611127 (E+I) (N) Total energy................. -382.30816919679 (A+L) SCFE: SCF energy: DFT -382.30816919679 hartrees iterations: 4 HOMO energy: -0.15310 LUMO energy: 0.03739 Orbital energies: -10.02016 -10.02011 -10.00855 -10.00805 -10.00675 -10.00668 -10.00599 -10.00585 -9.99252 -9.99238 -0.80946 -0.75393 -0.71795 -0.69972 -0.66755 -0.58883 -0.55890 -0.53215 -0.51041 -0.45755 -0.43909 -0.41072 -0.39815 -0.39580 -0.37395 -0.35140 -0.34746 -0.32447 -0.31112 -0.29261 -0.28746 -0.26356 -0.21251 -0.19499 -0.15310 0.03739 0.09042 0.11052 0.18215 0.27256 0.33194 0.34069 0.37929 0.38120 0.41135 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0027 Y= 0.0038 Z= 0.0000 Tot= 0.0047 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.563236E-05 -9.556484E-05 5.921422E-10 2 C2 -3.101144E-04 -2.442610E-04 2.584402E-10 3 C3 -1.988887E-04 3.326334E-05 3.846501E-11 4 C4 -1.845198E-04 1.017495E-05 4.901652E-10 5 C5 3.568618E-04 3.053683E-04 2.673277E-10 6 H6 -2.842774E-05 -1.105246E-05 7.333509E-12 7 H7 -3.957524E-05 -3.279211E-05 1.316442E-11 8 H8 3.556482E-06 1.026413E-04 1.885471E-12 9 C9 1.430674E-03 -4.263668E-04 3.567599E-10 10 C10 -2.364594E-03 3.950183E-03 4.445263E-10 11 H11 2.419257E-03 -3.361244E-03 6.379994E-12 12 H12 4.486535E-05 2.760965E-04 2.156815E-11 13 H13 -1.522147E-03 -9.988227E-05 4.340656E-11 14 C14 8.635689E-05 -1.029373E-04 4.444208E-10 15 H15 5.457159E-05 -8.699887E-05 -1.714429E-12 16 C16 -7.803592E-05 -1.182063E-04 4.887876E-10 17 H17 -7.661239E-06 -2.656271E-05 2.278471E-12 18 H18 1.071743E-05 -3.897922E-05 4.707739E-11 19 C19 1.846282E-04 -5.520081E-05 1.337386E-10 20 H20 4.123935E-05 2.974112E-05 2.635605E-12 ------------- ------------- ------------- ------------- total -5.604685E-06 7.419554E-06 3.658789E-09 end of program der1b start of program nude calculation at perturbed geometry 34 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.099922 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 121.281632 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 117.490119 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.935364801 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30815794161 3.2E-05 4.7E-04 etot 2 N Y 0 N -382.30817423350 1.6E-05 7.5E-06 1.0E-04 etot 3 N Y 0 N -382.30817477871 5.5E-07 2.9E-06 1.4E-04 etot 4 N N 0 N -382.30817506495 2.9E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.93536480130 (E) Total one-electron terms..... -1400.64318641576 (I) Total two-electron terms..... 572.39964654951 (J) Coulomb.................... 630.24268458024 (K) Exchange+Correlation....... -57.84303803073 (L) Electronic energy............ -828.24353986625 (E+I) (N) Total energy................. -382.30817506495 (A+L) SCFE: SCF energy: DFT -382.30817506495 hartrees iterations: 4 HOMO energy: -0.15306 LUMO energy: 0.03746 Orbital energies: -10.02020 -10.02018 -10.00812 -10.00755 -10.00685 -10.00679 -10.00607 -10.00593 -9.99235 -9.99224 -0.80954 -0.75401 -0.71797 -0.69982 -0.66745 -0.58855 -0.55892 -0.53118 -0.50991 -0.45731 -0.43962 -0.41050 -0.39800 -0.39607 -0.37395 -0.35104 -0.34688 -0.32452 -0.31131 -0.29292 -0.28741 -0.26350 -0.21238 -0.19508 -0.15306 0.03746 0.09033 0.11071 0.18228 0.27253 0.33245 0.34076 0.37927 0.38175 0.40797 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0021 Y= -0.0031 Z= 0.0000 Tot= 0.0037 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.020285E-04 -1.054200E-04 6.504217E-10 2 C2 -2.808113E-04 -2.566552E-04 2.874544E-10 3 C3 -1.901499E-04 4.235027E-05 3.073502E-10 4 C4 -1.735405E-05 1.868147E-04 2.718861E-10 5 C5 2.372590E-04 1.815283E-04 2.177275E-10 6 H6 -3.343803E-05 -1.317884E-05 8.329726E-12 7 H7 -4.018024E-05 -2.025007E-05 8.126386E-13 8 H8 6.718476E-05 -7.492377E-05 3.039298E-11 9 C9 -1.628142E-03 6.544678E-04 5.360134E-10 10 C10 2.875933E-03 -3.866017E-03 7.514204E-10 11 H11 -2.678120E-03 3.567114E-03 1.753666E-11 12 H12 -1.583157E-04 -1.058278E-04 -1.508703E-12 13 H13 1.444780E-03 1.858059E-04 3.580272E-11 14 C14 9.499310E-05 -1.010606E-04 4.407907E-10 15 H15 4.426588E-05 -8.612212E-05 -1.744848E-12 16 C16 -6.869823E-05 -1.072700E-04 4.880208E-10 17 H17 -1.455338E-05 -2.691472E-05 1.895723E-12 18 H18 1.173863E-05 -4.515975E-05 4.815087E-11 19 C19 1.977921E-04 -3.769809E-05 5.125671E-10 20 H20 3.736702E-05 2.637890E-05 1.043048E-12 ------------- ------------- ------------- ------------- total 3.578638E-06 -2.038584E-06 4.604363E-09 end of program der1b start of program nude calculation at perturbed geometry 35 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.096309 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.636374 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.116501 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : -1.642296 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 178.357704 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898152583 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818602786 5.3E-05 7.9E-04 etot 2 Y Y 0 N -382.30822495017 3.9E-05 1.6E-05 1.9E-04 etot 3 N Y 0 N -382.30822695896 2.0E-06 4.7E-06 2.0E-04 etot 4 N N 0 N -382.30822768409 7.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89815258311 (E) Total one-electron terms..... -1400.56578019495 (I) Total two-electron terms..... 572.35939992775 (J) Coulomb.................... 630.20297663777 (K) Exchange+Correlation....... -57.84357671002 (L) Electronic energy............ -828.20638026719 (E+I) (N) Total energy................. -382.30822768409 (A+L) SCFE: SCF energy: DFT -382.30822768409 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 -0.51016 -0.45743 -0.43935 -0.41059 -0.39794 -0.39608 -0.37395 -0.35114 -0.34728 -0.32450 -0.31124 -0.29277 -0.28745 -0.26352 -0.21244 -0.19504 -0.15308 0.03742 0.09038 0.11059 0.18220 0.27254 0.33224 0.34073 0.37938 0.38144 0.41093 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0001 Y= -0.0002 Z= 0.0126 Tot= 0.0126 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.975891E-05 -1.024915E-04 4.073637E-06 2 C2 -2.963901E-04 -2.496048E-04 -1.255983E-05 3 C3 -1.955069E-04 4.041331E-05 -1.881226E-06 4 C4 -1.000638E-04 1.051819E-04 4.044248E-04 5 C5 2.992785E-04 2.493321E-04 -6.131714E-06 6 H6 -3.136703E-05 -1.233872E-05 2.116630E-07 7 H7 -4.017061E-05 -2.739460E-05 3.874440E-06 8 H8 3.244221E-05 1.388485E-05 -1.484654E-05 9 C9 -1.074594E-04 8.404917E-05 -2.330882E-04 10 C10 3.191933E-04 9.520259E-05 1.939139E-03 11 H11 -2.061179E-04 5.786005E-05 -1.277191E-03 12 H12 -5.368210E-05 8.518869E-05 -6.905443E-04 13 H13 -1.647593E-05 4.809628E-05 -1.044789E-04 14 C14 9.079457E-05 -1.046918E-04 -2.937742E-06 15 H15 4.947641E-05 -8.590212E-05 -1.540406E-07 16 C16 -7.334110E-05 -1.124369E-04 6.327377E-08 17 H17 -1.071657E-05 -2.729906E-05 -8.890982E-07 18 H18 1.066538E-05 -4.170266E-05 9.529823E-07 19 C19 1.905456E-04 -4.332305E-05 -6.955024E-06 20 H20 3.964900E-05 2.817778E-05 -6.913964E-07 ------------- ------------- ------------- ------------- total 5.125720E-07 2.016761E-07 3.910478E-07 end of program der1b start of program nude calculation at perturbed geometry 36 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.096309 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.636374 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.116501 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 1.642296 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 :-178.357704 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898152583 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818602786 5.3E-05 7.9E-04 etot 2 Y Y 0 N -382.30822495017 3.9E-05 1.6E-05 1.9E-04 etot 3 N Y 0 N -382.30822695896 2.0E-06 4.7E-06 2.0E-04 etot 4 N N 0 N -382.30822768408 7.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89815258311 (E) Total one-electron terms..... -1400.56578019495 (I) Total two-electron terms..... 572.35939992776 (J) Coulomb.................... 630.20297663778 (K) Exchange+Correlation....... -57.84357671001 (L) Electronic energy............ -828.20638026719 (E+I) (N) Total energy................. -382.30822768408 (A+L) SCFE: SCF energy: DFT -382.30822768408 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 -0.51016 -0.45743 -0.43935 -0.41059 -0.39794 -0.39608 -0.37395 -0.35114 -0.34728 -0.32450 -0.31124 -0.29277 -0.28745 -0.26352 -0.21244 -0.19504 -0.15308 0.03742 0.09038 0.11059 0.18220 0.27254 0.33224 0.34073 0.37938 0.38144 0.41093 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0001 Y= -0.0002 Z= -0.0126 Tot= 0.0126 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.975891E-05 -1.024915E-04 -4.072459E-06 2 C2 -2.963901E-04 -2.496048E-04 1.256043E-05 3 C3 -1.955069E-04 4.041331E-05 1.881389E-06 4 C4 -1.000638E-04 1.051819E-04 -4.044236E-04 5 C5 2.992785E-04 2.493321E-04 6.132197E-06 6 H6 -3.136703E-05 -1.233872E-05 -2.116591E-07 7 H7 -4.017061E-05 -2.739460E-05 -3.874433E-06 8 H8 3.244221E-05 1.388485E-05 1.484654E-05 9 C9 -1.074593E-04 8.404917E-05 2.330890E-04 10 C10 3.191933E-04 9.520259E-05 -1.939139E-03 11 H11 -2.061179E-04 5.786005E-05 1.277191E-03 12 H12 -5.368210E-05 8.518869E-05 6.905443E-04 13 H13 -1.647589E-05 4.809625E-05 1.044789E-04 14 C14 9.079457E-05 -1.046918E-04 2.938626E-06 15 H15 4.947641E-05 -8.590212E-05 1.540373E-07 16 C16 -7.334110E-05 -1.124369E-04 -6.229616E-08 17 H17 -1.071657E-05 -2.729906E-05 8.891029E-07 18 H18 1.066538E-05 -4.170266E-05 -9.528880E-07 19 C19 1.905456E-04 -4.332305E-05 6.955163E-06 20 H20 3.964900E-05 2.817778E-05 6.914079E-07 ------------- ------------- ------------- ------------- total 5.126374E-07 2.016479E-07 -3.844546E-07 end of program der1b start of program nude calculation at perturbed geometry 37 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.088227 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 122.551279 H13 -C10 -H11 : 114.801655 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.918086293 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30813232078 3.3E-05 4.7E-04 etot 2 N Y 0 N -382.30814753312 1.5E-05 1.4E-05 2.4E-04 etot 3 N Y 0 N -382.30814776681 2.3E-07 6.0E-06 2.7E-04 etot 4 N Y 0 N -382.30814916123 1.4E-06 1.5E-06 6.2E-05 etot 5 N N 0 N -382.30814923736 7.6E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.91808629255 (E) Total one-electron terms..... -1400.59376596621 (I) Total two-electron terms..... 572.36753043629 (J) Coulomb.................... 630.21280899988 (K) Exchange+Correlation....... -57.84527856359 (L) Electronic energy............ -828.22623552991 (E+I) (N) Total energy................. -382.30814923736 (A+L) SCFE: SCF energy: DFT -382.30814923736 hartrees iterations: 5 HOMO energy: -0.15318 LUMO energy: 0.03730 Orbital energies: -10.02039 -10.02028 -10.00860 -10.00816 -10.00688 -10.00686 -10.00614 -10.00600 -9.99239 -9.99218 -0.80960 -0.75405 -0.71803 -0.69985 -0.66765 -0.58902 -0.55906 -0.53230 -0.51054 -0.45740 -0.43954 -0.41096 -0.39781 -0.39685 -0.37400 -0.35174 -0.34690 -0.32459 -0.31115 -0.29309 -0.28747 -0.26364 -0.21254 -0.19512 -0.15318 0.03730 0.09030 0.11047 0.18207 0.27243 0.33222 0.34040 0.37939 0.38130 0.41131 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0039 Y= -0.0071 Z= 0.0000 Tot= 0.0081 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.671329E-05 -1.007592E-04 6.414591E-10 2 C2 -2.709193E-04 -2.527879E-04 2.887188E-10 3 C3 -2.351516E-04 8.196607E-05 2.957400E-10 4 C4 6.793078E-05 1.621218E-04 6.202758E-10 5 C5 3.253432E-04 2.382820E-04 2.083476E-10 6 H6 -3.332015E-05 -6.143170E-06 1.217105E-11 7 H7 -4.380585E-05 -2.405370E-05 2.262882E-12 8 H8 1.739827E-05 2.847219E-05 6.186449E-12 9 C9 -6.151528E-04 1.506108E-03 6.201191E-10 10 C10 5.263505E-03 -5.338074E-03 7.227326E-10 11 H11 1.192555E-04 -1.500484E-03 5.099965E-11 12 H12 -1.510375E-04 7.818803E-05 1.415109E-11 13 H13 -4.811120E-03 5.505068E-03 3.870648E-11 14 C14 9.403737E-05 -1.054684E-04 4.431094E-10 15 H15 4.799069E-05 -8.578562E-05 -1.939746E-12 16 C16 -7.413410E-05 -1.075231E-04 4.884661E-10 17 H17 -1.286689E-05 -2.712960E-05 1.955902E-12 18 H18 1.199856E-05 -4.425934E-05 4.759953E-11 19 C19 1.704569E-04 -5.031574E-05 5.262973E-10 20 H20 3.778614E-05 3.159204E-05 1.040555E-13 ------------- ------------- ------------- ------------- total 4.908069E-06 -1.098604E-05 5.027463E-09 end of program der1b start of program nude calculation at perturbed geometry 38 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.104805 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 119.925073 H13 -C10 -H11 : 117.427861 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.879085627 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30810876593 3.1E-05 5.2E-04 etot 2 N Y 0 N -382.30812361249 1.5E-05 1.0E-05 1.8E-04 etot 3 N Y 0 N -382.30812390977 3.0E-07 4.3E-06 2.5E-04 etot 4 N N 0 N -382.30812460014 6.9E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.87908562707 (E) Total one-electron terms..... -1400.53833337834 (I) Total two-electron terms..... 572.35112315114 (J) Coulomb.................... 630.19304903693 (K) Exchange+Correlation....... -57.84192588580 (L) Electronic energy............ -828.18721022720 (E+I) (N) Total energy................. -382.30812460014 (A+L) SCFE: SCF energy: DFT -382.30812460014 hartrees iterations: 4 HOMO energy: -0.15298 LUMO energy: 0.03755 Orbital energies: -10.02013 -10.01992 -10.00805 -10.00760 -10.00673 -10.00671 -10.00597 -10.00583 -9.99232 -9.99232 -0.80944 -0.75390 -0.71787 -0.69972 -0.66735 -0.58837 -0.55879 -0.53105 -0.50980 -0.45752 -0.43914 -0.41027 -0.39821 -0.39508 -0.37393 -0.35053 -0.34765 -0.32443 -0.31128 -0.29246 -0.28743 -0.26344 -0.21234 -0.19499 -0.15298 0.03755 0.09042 0.11077 0.18234 0.27262 0.33213 0.34101 0.37915 0.38156 0.40823 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0044 Y= 0.0048 Z= 0.0000 Tot= 0.0065 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.027163E-04 -9.779571E-05 1.493872E-10 2 C2 -2.971957E-04 -2.628355E-04 1.988694E-10 3 C3 -1.558252E-04 -5.134366E-06 4.604335E-11 4 C4 -2.515144E-04 2.370057E-05 4.809063E-10 5 C5 2.629810E-04 2.462768E-04 3.791831E-10 6 H6 -2.531115E-05 -1.340095E-05 -5.010479E-13 7 H7 -3.754549E-05 -2.536632E-05 7.290583E-12 8 H8 5.447887E-05 8.436623E-06 1.071314E-11 9 C9 3.927279E-04 -1.300597E-03 4.837307E-11 10 C10 -5.355564E-03 5.621720E-03 2.863739E-10 11 H11 -3.886225E-05 1.477559E-03 5.068310E-11 12 H12 5.075948E-05 8.579256E-05 3.764484E-12 13 H13 5.002511E-03 -5.364090E-03 -3.565341E-12 14 C14 8.150230E-05 -1.119898E-04 4.467893E-10 15 H15 4.330242E-05 -8.536875E-05 -1.796411E-12 16 C16 -6.683454E-05 -1.063205E-04 4.888212E-10 17 H17 -1.517287E-06 -2.792675E-05 2.049840E-12 18 H18 8.432306E-06 -3.493046E-05 4.717506E-11 19 C19 1.917806E-04 -4.894553E-05 1.174898E-10 20 H20 3.621515E-05 2.709137E-05 8.490312E-12 ------------- ------------- ------------- ------------- total -2.762626E-06 5.875324E-06 2.766540E-09 end of program der1b start of program nude calculation at perturbed geometry 39 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.121385 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.651873 H13 -C10 -H11 : 115.701061 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.785285935 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30776595050 3.6E-05 8.6E-04 etot 2 N Y 0 N -382.30777624198 1.0E-05 2.1E-05 4.9E-04 etot 3 N Y 0 N -382.30777888561 2.6E-06 7.8E-06 3.7E-04 etot 4 N Y 0 N -382.30778085472 2.0E-06 2.0E-06 6.7E-05 etot 5 N N 0 N -382.30778096325 1.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.78528593542 (E) Total one-electron terms..... -1400.35902851348 (I) Total two-electron terms..... 572.26596161481 (J) Coulomb.................... 630.10353606570 (K) Exchange+Correlation....... -57.83757445088 (L) Electronic energy............ -828.09306689867 (E+I) (N) Total energy................. -382.30778096325 (A+L) SCFE: SCF energy: DFT -382.30778096325 hartrees iterations: 5 HOMO energy: -0.15295 LUMO energy: 0.03758 Orbital energies: -10.02030 -10.02010 -10.00806 -10.00788 -10.00673 -10.00672 -10.00600 -10.00586 -9.99298 -9.99227 -0.80947 -0.75380 -0.71749 -0.69974 -0.66690 -0.58817 -0.55867 -0.53103 -0.50979 -0.45733 -0.43841 -0.41036 -0.39775 -0.39447 -0.37391 -0.35085 -0.34665 -0.32447 -0.31046 -0.29258 -0.28729 -0.26346 -0.21230 -0.19501 -0.15295 0.03758 0.09040 0.11082 0.18233 0.27258 0.32960 0.33959 0.37656 0.38104 0.40805 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0051 Y= 0.0128 Z= 0.0000 Tot= 0.0138 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.082894E-04 -1.080175E-04 1.608965E-10 2 C2 -2.837292E-04 -2.335302E-04 1.601276E-10 3 C3 -2.144322E-04 7.235518E-05 4.214623E-11 4 C4 4.067955E-05 9.601512E-05 9.162177E-10 5 C5 3.003363E-04 2.343982E-04 4.685886E-10 6 H6 -3.488057E-05 -1.221782E-05 2.808040E-11 7 H7 -3.301874E-05 -2.818279E-05 3.061988E-12 8 H8 3.493633E-05 6.355302E-06 2.323986E-12 9 C9 -7.260244E-04 9.042730E-04 5.184968E-10 10 C10 -4.741848E-03 1.772840E-02 5.105420E-10 11 H11 3.693164E-04 -7.839729E-05 2.360016E-11 12 H12 -6.143831E-05 7.063310E-06 -8.264288E-13 13 H13 4.954648E-03 -1.820092E-02 5.920750E-11 14 C14 9.143563E-05 -1.048594E-04 4.494778E-10 15 H15 5.042785E-05 -8.589267E-05 -1.911917E-12 16 C16 -7.409044E-05 -1.179267E-04 4.885880E-10 17 H17 -1.214847E-05 -2.663527E-05 2.582918E-12 18 H18 1.075790E-05 -4.173400E-05 4.755619E-11 19 C19 1.875720E-04 -4.330692E-05 1.229958E-10 20 H20 4.077514E-05 2.826161E-05 4.460639E-12 ------------- ------------- ------------- ------------- total 7.563825E-06 -4.496954E-06 4.006213E-09 end of program der1b start of program nude calculation at perturbed geometry 40 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.071134 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 120.784749 H13 -C10 -H11 : 116.568185 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.016963181 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30775207303 4.1E-05 6.3E-04 etot 2 N Y 0 N -382.30776178037 9.7E-06 2.4E-05 5.4E-04 etot 3 N Y 0 N -382.30776730726 5.5E-06 7.6E-06 2.9E-04 etot 4 N Y 0 N -382.30776917018 1.9E-06 2.0E-06 6.3E-05 etot 5 N N 0 N -382.30776928329 1.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.01696318132 (E) Total one-electron terms..... -1400.77917183871 (I) Total two-electron terms..... 572.45443937411 (J) Coulomb.................... 630.30432713194 (K) Exchange+Correlation....... -57.84988775783 (L) Electronic energy............ -828.32473246460 (E+I) (N) Total energy................. -382.30776928329 (A+L) SCFE: SCF energy: DFT -382.30776928329 hartrees iterations: 5 HOMO energy: -0.15324 LUMO energy: 0.03723 Orbital energies: -10.02030 -10.02010 -10.00840 -10.00818 -10.00685 -10.00684 -10.00611 -10.00598 -9.99239 -9.99173 -0.80957 -0.75421 -0.71852 -0.69984 -0.66819 -0.58929 -0.55922 -0.53236 -0.51057 -0.45759 -0.44041 -0.41089 -0.39864 -0.39715 -0.37403 -0.35150 -0.34787 -0.32457 -0.31201 -0.29299 -0.28762 -0.26365 -0.21263 -0.19510 -0.15324 0.03723 0.09031 0.11037 0.18205 0.27246 0.33359 0.34193 0.38027 0.38287 0.41135 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0052 Y= -0.0159 Z= 0.0000 Tot= 0.0167 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.168165E-05 -8.985399E-05 6.154201E-10 2 C2 -3.038637E-04 -2.652587E-04 1.954945E-10 3 C3 -1.710382E-04 1.674052E-05 3.213122E-10 4 C4 -2.399617E-04 9.645609E-05 5.034731E-10 5 C5 2.882233E-04 2.685255E-04 6.585347E-11 6 H6 -3.096441E-05 -1.540892E-05 1.002004E-11 7 H7 -4.687051E-05 -2.631558E-05 5.802705E-12 8 H8 3.399392E-05 2.329823E-05 -2.774181E-12 9 C9 5.634399E-04 -7.211923E-04 -3.459718E-11 10 C10 5.940500E-03 -1.999350E-02 9.062319E-12 11 H11 -3.725156E-04 1.637855E-04 8.090003E-12 12 H12 -4.036121E-05 1.719349E-04 -1.857002E-12 13 H13 -5.993126E-03 2.070200E-02 -1.247518E-13 14 C14 9.662785E-05 -9.972401E-05 5.392145E-10 15 H15 5.023254E-05 -8.688825E-05 -3.096748E-12 16 C16 -7.570803E-05 -1.092653E-04 4.879854E-10 17 H17 -1.603163E-05 -2.665923E-05 1.811626E-12 18 H18 1.350896E-05 -4.818958E-05 4.734415E-11 19 C19 1.926963E-04 -5.022289E-05 4.477406E-10 20 H20 3.889281E-05 2.824879E-05 -4.246857E-12 ------------- ------------- ------------- ------------- total 1.935641E-05 -6.148851E-05 3.211928E-09 end of program der1b start of program nude calculation at perturbed geometry 41 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096547 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.218135 H13 -C10 -H11 : 116.116505 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 :-178.383200 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 1.616800 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898236910 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818455965 5.5E-05 7.7E-04 etot 2 Y Y 0 N -382.30822440286 4.0E-05 1.6E-05 1.6E-04 etot 3 N Y 0 N -382.30822651634 2.1E-06 4.7E-06 1.9E-04 etot 4 N N 0 N -382.30822724817 7.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89823690979 (E) Total one-electron terms..... -1400.56590524288 (I) Total two-electron terms..... 572.35944108491 (J) Coulomb.................... 630.20301767205 (K) Exchange+Correlation....... -57.84357658713 (L) Electronic energy............ -828.20646415797 (E+I) (N) Total energy................. -382.30822724817 (A+L) SCFE: SCF energy: DFT -382.30822724817 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 -10.00603 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53166 -0.51016 -0.45744 -0.43934 -0.41059 -0.39795 -0.39605 -0.37395 -0.35114 -0.34729 -0.32450 -0.31124 -0.29277 -0.28745 -0.26353 -0.21244 -0.19504 -0.15308 0.03742 0.09038 0.11059 0.18220 0.27254 0.33223 0.34073 0.37936 0.38145 0.41095 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0000 Y= -0.0004 Z= 0.0120 Tot= 0.0120 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.974850E-05 -1.023268E-04 -7.441896E-06 2 C2 -2.968090E-04 -2.493605E-04 4.340098E-05 3 C3 -1.957423E-04 3.982473E-05 -2.914122E-06 4 C4 -1.008874E-04 1.033512E-04 -6.354969E-04 5 C5 2.987983E-04 2.485397E-04 1.966265E-05 6 H6 -3.129674E-05 -1.240729E-05 -2.483114E-07 7 H7 -3.981692E-05 -2.739488E-05 -1.559857E-05 8 H8 3.348234E-05 1.345594E-05 -6.150789E-06 9 C9 -1.034150E-04 8.096205E-05 -2.710074E-04 10 C10 1.298305E-05 3.512466E-04 1.778392E-03 11 H11 1.809186E-05 2.230935E-05 -1.044427E-04 12 H12 -5.088289E-05 8.603679E-05 4.568682E-04 13 H13 5.817235E-05 -1.671744E-04 -1.267841E-03 14 C14 9.080084E-05 -1.049132E-04 4.703970E-07 15 H15 4.953197E-05 -8.587789E-05 -1.083222E-07 16 C16 -7.353276E-05 -1.124784E-04 6.887862E-07 17 H17 -1.044935E-05 -2.729973E-05 9.446847E-07 18 H18 1.062761E-05 -4.140122E-05 -1.311819E-06 19 C19 1.909812E-04 -4.318250E-05 1.539907E-05 20 H20 3.959515E-05 2.824299E-05 -9.456870E-08 ------------- ------------- ------------- ------------- total -1.919469E-08 1.526760E-07 3.170751E-06 end of program der1b start of program nude calculation at perturbed geometry 42 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096547 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.218135 H13 -C10 -H11 : 116.116505 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 178.383200 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : -1.616800 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898236910 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818455981 5.5E-05 7.7E-04 etot 2 Y Y 0 N -382.30822440302 4.0E-05 1.6E-05 1.6E-04 etot 3 N Y 0 N -382.30822651650 2.1E-06 4.7E-06 1.9E-04 etot 4 N N 0 N -382.30822724833 7.3E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89823690979 (E) Total one-electron terms..... -1400.56590524278 (I) Total two-electron terms..... 572.35944108466 (J) Coulomb.................... 630.20301767194 (K) Exchange+Correlation....... -57.84357658728 (L) Electronic energy............ -828.20646415812 (E+I) (N) Total energy................. -382.30822724833 (A+L) SCFE: SCF energy: DFT -382.30822724833 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02019 -10.02014 -10.00808 -10.00807 -10.00677 -10.00677 -10.00603 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53166 -0.51016 -0.45744 -0.43934 -0.41059 -0.39795 -0.39605 -0.37395 -0.35114 -0.34729 -0.32450 -0.31124 -0.29277 -0.28745 -0.26353 -0.21244 -0.19504 -0.15308 0.03742 0.09038 0.11059 0.18220 0.27254 0.33223 0.34073 0.37936 0.38145 0.41095 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0000 Y= -0.0004 Z= -0.0120 Tot= 0.0120 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.974850E-05 -1.023268E-04 7.443188E-06 2 C2 -2.968090E-04 -2.493605E-04 -4.340044E-05 3 C3 -1.957423E-04 3.982473E-05 2.914346E-06 4 C4 -1.008874E-04 1.033512E-04 6.354987E-04 5 C5 2.987983E-04 2.485397E-04 -1.966165E-05 6 H6 -3.129674E-05 -1.240729E-05 2.483181E-07 7 H7 -3.981692E-05 -2.739488E-05 1.559857E-05 8 H8 3.348234E-05 1.345594E-05 6.150798E-06 9 C9 -1.034150E-04 8.096206E-05 2.710080E-04 10 C10 1.298302E-05 3.512466E-04 -1.778391E-03 11 H11 1.809186E-05 2.230934E-05 1.044427E-04 12 H12 -5.088289E-05 8.603678E-05 -4.568682E-04 13 H13 5.817237E-05 -1.671743E-04 1.267841E-03 14 C14 9.080085E-05 -1.049132E-04 -4.695113E-07 15 H15 4.953197E-05 -8.587789E-05 1.083191E-07 16 C16 -7.353276E-05 -1.124784E-04 -6.878087E-07 17 H17 -1.044935E-05 -2.729973E-05 -9.446799E-07 18 H18 1.062761E-05 -4.140122E-05 1.311911E-06 19 C19 1.909812E-04 -4.318250E-05 -1.539800E-05 20 H20 3.959515E-05 2.824299E-05 9.456607E-08 ------------- ------------- ------------- ------------- total -1.920684E-08 1.526906E-07 -3.161436E-06 end of program der1b start of program nude calculation at perturbed geometry 43 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.126343 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.164592 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 119.242009 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.788038563 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30775612081 4.0E-05 7.4E-04 etot 2 N Y 0 N -382.30776759663 1.1E-05 2.3E-05 5.1E-04 etot 3 N Y 0 N -382.30777181240 4.2E-06 8.2E-06 3.1E-04 etot 4 N Y 0 N -382.30777389651 2.1E-06 1.6E-06 4.0E-05 etot 5 N N 0 N -382.30777399561 9.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.78803856336 (E) Total one-electron terms..... -1400.36228024571 (I) Total two-electron terms..... 572.26646768674 (J) Coulomb.................... 630.10391740381 (K) Exchange+Correlation....... -57.83744971707 (L) Electronic energy............ -828.09581255897 (E+I) (N) Total energy................. -382.30777399561 (A+L) SCFE: SCF energy: DFT -382.30777399561 hartrees iterations: 5 HOMO energy: -0.15305 LUMO energy: 0.03746 Orbital energies: -10.02023 -10.02019 -10.00864 -10.00815 -10.00687 -10.00682 -10.00610 -10.00596 -9.99235 -9.99201 -0.80950 -0.75363 -0.71745 -0.69982 -0.66735 -0.58837 -0.55893 -0.53033 -0.50965 -0.45647 -0.43868 -0.41060 -0.39792 -0.39563 -0.37398 -0.35087 -0.34643 -0.32453 -0.31015 -0.29272 -0.28716 -0.26345 -0.21230 -0.19510 -0.15305 0.03746 0.09032 0.11082 0.18239 0.27254 0.33145 0.33735 0.37548 0.37960 0.41040 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0016 Y= 0.0090 Z= 0.0000 Tot= 0.0091 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 2.736936E-04 5.752785E-05 1.258080E-10 2 C2 -3.388803E-04 -2.463474E-04 1.864711E-10 3 C3 -1.796982E-04 5.666535E-05 1.105901E-10 4 C4 -1.104492E-04 1.021068E-04 6.301422E-10 5 C5 2.933021E-04 2.559826E-04 5.700030E-10 6 H6 -3.753017E-05 -1.268271E-05 -1.681924E-12 7 H7 -3.725839E-05 -3.199695E-05 6.193786E-12 8 H8 3.242502E-05 1.295263E-05 1.496108E-11 9 C9 -9.605398E-05 1.027557E-04 3.085699E-10 10 C10 7.262700E-05 1.087717E-04 3.866337E-10 11 H11 1.319846E-05 2.727756E-05 4.732431E-11 12 H12 -4.601311E-05 8.673682E-05 1.378192E-13 13 H13 -1.180252E-05 4.397305E-05 1.366029E-11 14 C14 1.811460E-02 -3.063441E-03 4.558066E-11 15 H15 -1.873030E-02 2.954862E-03 -4.575906E-13 16 C16 6.759567E-04 -5.592047E-04 3.733648E-10 17 H17 -4.503233E-06 7.388572E-05 -3.051603E-12 18 H18 -8.074025E-05 -6.002126E-05 4.134822E-11 19 C19 1.218691E-04 8.123407E-05 4.398446E-10 20 H20 3.549412E-05 5.575961E-06 -8.567192E-12 ------------- ------------- ------------- ------------- total -4.006375E-05 -3.385612E-06 3.286875E-09 end of program der1b start of program nude calculation at perturbed geometry 44 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.074495 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.715973 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.690628 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 179.999999 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000001 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.014053237 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30772305842 3.9E-05 7.9E-04 etot 2 N Y 0 N -382.30773602482 1.3E-05 2.2E-05 4.9E-04 etot 3 N Y 0 N -382.30773864770 2.6E-06 8.4E-06 4.0E-04 etot 4 N Y 0 N -382.30774075645 2.1E-06 1.7E-06 4.1E-05 etot 5 N N 0 N -382.30774085575 9.9E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.01405323742 (E) Total one-electron terms..... -1400.77576829133 (I) Total two-electron terms..... 572.45397419816 (J) Coulomb.................... 630.30399013845 (K) Exchange+Correlation....... -57.85001594030 (L) Electronic energy............ -828.32179409317 (E+I) (N) Total energy................. -382.30774085575 (A+L) SCFE: SCF energy: DFT -382.30774085575 hartrees iterations: 5 HOMO energy: -0.15313 LUMO energy: 0.03737 Orbital energies: -10.02023 -10.02015 -10.00808 -10.00764 -10.00675 -10.00671 -10.00600 -10.00587 -9.99271 -9.99230 -0.80954 -0.75440 -0.71854 -0.69975 -0.66769 -0.58907 -0.55893 -0.53320 -0.51068 -0.45854 -0.43998 -0.41061 -0.39801 -0.39651 -0.37396 -0.35159 -0.34802 -0.32450 -0.31230 -0.29286 -0.28770 -0.26366 -0.21262 -0.19501 -0.15313 0.03737 0.09040 0.11037 0.18199 0.27250 0.33247 0.34314 0.37948 0.38607 0.41109 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0035 Y= -0.0086 Z= 0.0000 Tot= 0.0093 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -4.108684E-05 -2.739120E-04 3.287640E-10 2 C2 -2.532020E-04 -2.591075E-04 4.559805E-10 3 C3 -2.040125E-04 3.395278E-05 4.400398E-10 4 C4 -9.026887E-05 9.908444E-05 5.810964E-10 5 C5 2.949755E-04 2.416154E-04 2.841319E-10 6 H6 -2.765325E-05 -1.442709E-05 -2.853512E-12 7 H7 -4.143409E-05 -2.357577E-05 3.214984E-11 8 H8 3.627441E-05 1.584558E-05 1.522791E-11 9 C9 -9.260867E-05 1.011402E-04 4.034772E-10 10 C10 7.544481E-05 1.165483E-04 3.784086E-10 11 H11 1.586451E-05 2.680300E-05 4.910235E-11 12 H12 -5.310757E-05 8.694970E-05 8.995765E-12 13 H13 -1.209763E-05 4.588810E-05 1.480626E-11 14 C14 -2.072376E-02 3.558140E-03 2.056840E-10 15 H15 2.150519E-02 -3.795621E-03 9.216735E-11 16 C16 -8.323044E-04 3.432470E-04 3.798140E-10 17 H17 -3.021779E-05 -1.274484E-04 3.354160E-11 18 H18 1.084158E-04 -2.971553E-05 1.909595E-12 19 C19 2.587411E-04 -1.717769E-04 1.085867E-10 20 H20 4.328276E-05 4.836452E-05 2.093237E-11 ------------- ------------- ------------- ------------- total -6.357306E-05 2.199408E-05 3.831963E-09 end of program der1b start of program nude calculation at perturbed geometry 45 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.095421 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 113.077698 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 120.328903 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 179.999999 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000001 H15 -C14 -C16 -H17 : 179.999999 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.951996989 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30813836286 3.2E-05 4.5E-04 etot 2 N Y 0 N -382.30815342573 1.5E-05 7.7E-06 9.0E-05 etot 3 N Y 0 N -382.30815395781 5.3E-07 3.0E-06 1.4E-04 etot 4 N N 0 N -382.30815424023 2.8E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.95199698945 (E) Total one-electron terms..... -1400.67003393160 (I) Total two-electron terms..... 572.40988270192 (J) Coulomb.................... 630.25481436276 (K) Exchange+Correlation....... -57.84493166084 (L) Electronic energy............ -828.26015122968 (E+I) (N) Total energy................. -382.30815424023 (A+L) SCFE: SCF energy: DFT -382.30815424023 hartrees iterations: 4 HOMO energy: -0.15307 LUMO energy: 0.03742 Orbital energies: -10.02012 -10.01961 -10.00826 -10.00807 -10.00672 -10.00656 -10.00594 -10.00577 -9.99293 -9.99228 -0.80946 -0.75407 -0.71798 -0.69972 -0.66740 -0.58909 -0.55884 -0.53222 -0.51029 -0.45711 -0.43938 -0.41054 -0.39808 -0.39640 -0.37389 -0.35167 -0.34786 -0.32443 -0.31111 -0.29257 -0.28734 -0.26356 -0.21253 -0.19497 -0.15307 0.03742 0.09045 0.11049 0.18218 0.27262 0.33185 0.34055 0.37954 0.38251 0.41134 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0018 Y= -0.0030 Z= 0.0000 Tot= 0.0036 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -1.534583E-03 2.062707E-04 7.581569E-10 2 C2 -2.133457E-04 2.304153E-05 1.876539E-10 3 C3 -2.724766E-04 3.124247E-05 1.091624E-10 4 C4 -1.018711E-04 9.852752E-05 6.375068E-10 5 C5 2.991802E-04 2.409580E-04 5.086955E-10 6 H6 -3.293549E-05 -1.479587E-05 -3.236668E-12 7 H7 -3.687227E-05 -5.597242E-06 5.568236E-12 8 H8 3.514358E-05 1.238954E-05 4.817417E-11 9 C9 -8.977085E-05 9.297577E-05 3.143359E-10 10 C10 6.968048E-05 1.111154E-04 3.818154E-10 11 H11 1.746924E-05 2.764091E-05 5.043323E-11 12 H12 -4.587646E-05 8.687720E-05 4.576043E-13 13 H13 -1.198505E-05 4.985660E-05 9.399331E-12 14 C14 -3.196786E-03 3.726679E-03 7.723633E-10 15 H15 3.314918E-03 -4.134055E-03 -1.076803E-11 16 C16 1.554392E-03 -4.956973E-04 4.796751E-10 17 H17 8.772499E-05 1.644191E-04 8.445878E-12 18 H18 5.462544E-06 -1.362375E-04 5.143762E-11 19 C19 7.785581E-05 -1.244683E-04 4.109007E-10 20 H20 6.804758E-05 3.411014E-05 2.360716E-11 ------------- ------------- ------------- ------------- total -6.627881E-06 -4.747892E-06 4.743784E-09 end of program der1b start of program nude calculation at perturbed geometry 46 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.106002 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 115.776901 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 117.629700 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.845629592 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30814097735 3.2E-05 4.8E-04 etot 2 N Y 0 N -382.30815540758 1.4E-05 1.1E-05 1.8E-04 etot 3 N Y 0 N -382.30815559453 1.9E-07 4.9E-06 2.4E-04 etot 4 N N 0 N -382.30815654979 9.6E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.84562959157 (E) Total one-electron terms..... -1400.46366654711 (I) Total two-electron terms..... 572.30988040575 (J) Coulomb.................... 630.15214762750 (K) Exchange+Correlation....... -57.84226722175 (L) Electronic energy............ -828.15378614136 (E+I) (N) Total energy................. -382.30815654979 (A+L) SCFE: SCF energy: DFT -382.30815654979 hartrees iterations: 4 HOMO energy: -0.15310 LUMO energy: 0.03742 Orbital energies: -10.02072 -10.02023 -10.00811 -10.00782 -10.00700 -10.00681 -10.00614 -10.00598 -9.99243 -9.99183 -0.80955 -0.75387 -0.71793 -0.69982 -0.66762 -0.58832 -0.55899 -0.53109 -0.51003 -0.45775 -0.43932 -0.41065 -0.39796 -0.39565 -0.37403 -0.35078 -0.34652 -0.32457 -0.31130 -0.29297 -0.28752 -0.26351 -0.21236 -0.19511 -0.15310 0.03742 0.09030 0.11074 0.18225 0.27246 0.33251 0.34087 0.37821 0.38090 0.40986 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0015 Y= 0.0032 Z= 0.0000 Tot= 0.0036 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.663214E-03 -3.638864E-04 2.732713E-10 2 C2 -3.840044E-04 -5.153565E-04 1.870368E-10 3 C3 -1.166753E-04 4.895131E-05 -6.788680E-12 4 C4 -1.006402E-04 1.100589E-04 6.716456E-11 5 C5 2.954228E-04 2.600456E-04 2.362099E-10 6 H6 -2.691477E-05 -9.767814E-06 -2.408340E-12 7 H7 -3.910404E-05 -5.044466E-05 8.441676E-12 8 H8 3.186400E-05 1.320400E-05 4.518838E-11 9 C9 -9.520107E-05 1.104812E-04 4.415897E-10 10 C10 7.559824E-05 1.110826E-04 4.801753E-10 11 H11 8.199573E-06 2.746763E-05 5.034432E-11 12 H12 -5.012180E-05 8.552832E-05 1.859608E-11 13 H13 -1.009434E-05 3.674510E-05 1.257826E-11 14 C14 3.636860E-03 -4.137089E-03 9.231435E-10 15 H15 -3.376342E-03 4.120390E-03 3.678179E-11 16 C16 -1.733430E-03 2.531626E-04 5.593837E-10 17 H17 -1.091750E-04 -2.164302E-04 3.409628E-11 18 H18 5.852226E-06 5.673711E-05 8.090130E-12 19 C19 2.973142E-04 4.481829E-05 3.295565E-10 20 H20 1.902847E-05 2.302861E-05 8.679195E-12 ------------- ------------- ------------- ------------- total -8.349041E-06 8.727076E-06 3.711130E-09 end of program der1b start of program nude calculation at perturbed geometry 47 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100724 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.426266 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.963647 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 :-178.487175 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 1.512825 H15 -C14 -C16 -H17 : 178.425662 H15 -C14 -C16 -H18 : -1.574338 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898088633 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818281713 5.0E-05 6.6E-04 etot 2 N Y 0 N -382.30821802676 3.5E-05 1.5E-05 1.9E-04 etot 3 N Y 0 N -382.30822027331 2.2E-06 4.7E-06 1.9E-04 etot 4 N N 0 N -382.30822099672 7.2E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89808863328 (E) Total one-electron terms..... -1400.56567451135 (I) Total two-electron terms..... 572.35936488135 (J) Coulomb.................... 630.20294338473 (K) Exchange+Correlation....... -57.84357850338 (L) Electronic energy............ -828.20630963000 (E+I) (N) Total energy................. -382.30822099672 (A+L) SCFE: SCF energy: DFT -382.30822099672 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02018 -10.02014 -10.00807 -10.00806 -10.00677 -10.00677 -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 -0.51016 -0.45743 -0.43934 -0.41059 -0.39795 -0.39607 -0.37395 -0.35114 -0.34729 -0.32450 -0.31123 -0.29277 -0.28745 -0.26351 -0.21244 -0.19504 -0.15308 0.03742 0.09038 0.11060 0.18219 0.27252 0.33224 0.34072 0.37938 0.38142 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0001 Y= 0.0001 Z= 0.0103 Tot= 0.0103 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.388432E-05 -9.210731E-05 -1.161600E-04 2 C2 -2.957828E-04 -2.485605E-04 -1.240931E-04 3 C3 -1.946250E-04 4.234612E-05 -8.428064E-07 4 C4 -9.934815E-05 1.032493E-04 -4.969316E-06 5 C5 2.971821E-04 2.498916E-04 1.020537E-06 6 H6 -3.191311E-05 -1.287721E-05 3.039701E-06 7 H7 -3.995538E-05 -2.748035E-05 1.112146E-05 8 H8 3.307960E-05 1.293329E-05 -8.040811E-07 9 C9 -9.111815E-05 1.037927E-04 2.075217E-07 10 C10 7.344588E-05 1.123875E-04 1.987009E-07 11 H11 1.094412E-05 2.722959E-05 -1.616378E-07 12 H12 -4.924779E-05 8.656114E-05 3.939751E-09 13 H13 -1.071444E-05 4.169277E-05 -1.088060E-07 14 C14 3.197672E-04 -1.376853E-04 2.216743E-03 15 H15 -1.534664E-04 -4.640660E-05 -1.522864E-03 16 C16 -8.796345E-05 -1.263595E-04 -2.783145E-04 17 H17 -1.512640E-05 -2.856772E-05 -6.903385E-04 18 H18 1.049969E-05 -4.353410E-05 4.567132E-04 19 C19 1.903237E-04 -4.377027E-05 4.328886E-05 20 H20 3.945067E-05 2.780993E-05 3.043835E-06 ------------- ------------- ------------- ------------- total -6.838649E-07 5.451756E-07 -3.276593E-06 end of program der1b start of program nude calculation at perturbed geometry 48 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100724 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.426266 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.963647 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 178.487175 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : -1.512825 H15 -C14 -C16 -H17 :-178.425662 H15 -C14 -C16 -H18 : 1.574338 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898088633 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818281713 5.0E-05 6.6E-04 etot 2 N Y 0 N -382.30821802676 3.5E-05 1.5E-05 1.9E-04 etot 3 N Y 0 N -382.30822027331 2.2E-06 4.7E-06 1.9E-04 etot 4 N N 0 N -382.30822099672 7.2E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89808863328 (E) Total one-electron terms..... -1400.56567451136 (I) Total two-electron terms..... 572.35936488135 (J) Coulomb.................... 630.20294338473 (K) Exchange+Correlation....... -57.84357850338 (L) Electronic energy............ -828.20630963000 (E+I) (N) Total energy................. -382.30822099672 (A+L) SCFE: SCF energy: DFT -382.30822099672 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02018 -10.02014 -10.00807 -10.00806 -10.00677 -10.00677 -10.00602 -10.00589 -9.99238 -9.99237 -0.80950 -0.75397 -0.71796 -0.69977 -0.66750 -0.58868 -0.55891 -0.53165 -0.51016 -0.45743 -0.43934 -0.41059 -0.39795 -0.39607 -0.37395 -0.35114 -0.34729 -0.32450 -0.31123 -0.29277 -0.28745 -0.26351 -0.21244 -0.19504 -0.15308 0.03742 0.09038 0.11060 0.18219 0.27252 0.33224 0.34072 0.37938 0.38142 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0001 Y= 0.0001 Z= -0.0103 Tot= 0.0103 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.388431E-05 -9.210731E-05 1.161610E-04 2 C2 -2.957828E-04 -2.485605E-04 1.240935E-04 3 C3 -1.946250E-04 4.234612E-05 8.435134E-07 4 C4 -9.934815E-05 1.032493E-04 4.970241E-06 5 C5 2.971821E-04 2.498916E-04 -1.020106E-06 6 H6 -3.191311E-05 -1.287721E-05 -3.039667E-06 7 H7 -3.995541E-05 -2.748032E-05 -1.112139E-05 8 H8 3.307960E-05 1.293329E-05 8.041006E-07 9 C9 -9.111815E-05 1.037927E-04 -2.064110E-07 10 C10 7.344588E-05 1.123875E-04 -1.977423E-07 11 H11 1.094412E-05 2.722959E-05 1.617363E-07 12 H12 -4.924779E-05 8.656114E-05 -3.905242E-09 13 H13 -1.071444E-05 4.169277E-05 1.088323E-07 14 C14 3.197672E-04 -1.376853E-04 -2.216742E-03 15 H15 -1.534664E-04 -4.640660E-05 1.522864E-03 16 C16 -8.796345E-05 -1.263595E-04 2.783146E-04 17 H17 -1.512640E-05 -2.856772E-05 6.903386E-04 18 H18 1.049969E-05 -4.353410E-05 -4.567132E-04 19 C19 1.903237E-04 -4.377027E-05 -4.328765E-05 20 H20 3.945067E-05 2.780993E-05 -3.043820E-06 ------------- ------------- ------------- ------------- total -6.838899E-07 5.451976E-07 3.284469E-06 end of program der1b start of program nude calculation at perturbed geometry 49 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.442198 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.407333 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.073666 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 118.493579 C19 -C1 -C14 : 118.467282 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 121.915503 C19 -C5 -H8 : 118.319905 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 119.590918 H20 -C19 -C1 : 119.264088 H20 -C19 -C5 : 121.144994 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000001 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000001 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 179.999999 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000001 C9 -C4 -C5 -C19 : 179.999999 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.462675082 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.831E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30710507420 9.2E-05 1.2E-03 etot 2 Y Y 0 N -382.30721645834 1.1E-04 3.2E-05 4.4E-04 etot 3 N Y 0 N -382.30721964155 3.2E-06 1.4E-05 4.8E-04 etot 4 N Y 0 N -382.30722477274 5.1E-06 3.8E-06 6.4E-05 etot 5 N N 0 N -382.30722499046 2.2E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.46267508183 (E) Total one-electron terms..... -1399.70523482737 (I) Total two-electron terms..... 571.93533475509 (J) Coulomb.................... 629.77482409681 (K) Exchange+Correlation....... -57.83948934172 (L) Electronic energy............ -827.76990007229 (E+I) (N) Total energy................. -382.30722499046 (A+L) SCFE: SCF energy: DFT -382.30722499046 hartrees iterations: 5 HOMO energy: -0.15219 LUMO energy: 0.03697 Orbital energies: -10.02032 -10.01991 -10.00818 -10.00749 -10.00692 -10.00684 -10.00623 -10.00568 -9.99222 -9.99214 -0.80772 -0.75339 -0.71757 -0.69991 -0.66650 -0.58798 -0.56083 -0.53154 -0.50933 -0.45766 -0.43955 -0.41184 -0.39806 -0.39578 -0.37553 -0.34975 -0.34810 -0.32308 -0.31105 -0.29107 -0.28902 -0.26297 -0.21216 -0.19484 -0.15219 0.03697 0.08922 0.11058 0.18191 0.27034 0.33443 0.34314 0.37796 0.38157 0.41060 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0010 Y= -0.0085 Z= 0.0000 Tot= 0.0086 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.271030E-02 6.294709E-03 2.438897E-10 2 C2 2.526732E-03 -3.484771E-04 3.004970E-10 3 C3 1.037500E-04 1.253596E-03 8.182496E-12 4 C4 -9.039616E-04 -1.771157E-03 9.164719E-10 5 C5 8.149004E-03 -4.469626E-03 3.629731E-10 6 H6 1.481345E-04 -1.408500E-04 1.903174E-12 7 H7 -8.705412E-05 -2.839060E-06 7.095661E-12 8 H8 -4.451585E-04 1.415841E-03 9.537440E-12 9 C9 2.248375E-04 4.286892E-05 4.669120E-10 10 C10 9.991891E-05 1.794463E-04 3.824049E-10 11 H11 -4.160197E-06 1.290521E-05 7.298735E-11 12 H12 -4.273431E-05 4.532067E-06 1.268471E-11 13 H13 -2.207882E-05 3.378697E-05 2.461917E-11 14 C14 -2.917026E-04 1.416980E-04 -1.102112E-10 15 H15 -6.035570E-06 -1.931559E-04 3.191604E-12 16 C16 -1.215234E-04 -4.776521E-04 2.409456E-11 17 H17 1.799832E-05 -2.840286E-05 3.798801E-11 18 H18 -3.515742E-05 -4.280835E-05 9.689857E-12 19 C19 -4.193605E-02 3.860540E-03 8.121208E-10 20 H20 1.987764E-02 -5.765348E-03 4.630854E-11 ------------- ------------- ------------- ------------- total -3.728941E-05 -3.934669E-07 3.633341E-09 end of program der1b start of program nude calculation at perturbed geometry 50 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.402918 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.397497 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.123725 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.065240 C19 -C1 -C14 : 119.895620 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 119.791089 C19 -C5 -H8 : 120.444319 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 123.143671 H20 -C19 -C1 : 118.730765 H20 -C19 -C5 : 118.125564 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.339372466 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.795E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30711619901 9.5E-05 1.4E-03 etot 2 Y Y 0 N -382.30723455419 1.2E-04 3.1E-05 4.4E-04 etot 3 N Y 0 N -382.30723919637 4.6E-06 1.3E-05 5.0E-04 etot 4 N Y 0 N -382.30724370200 4.5E-06 3.7E-06 6.0E-05 etot 5 N N 0 N -382.30724390296 2.0E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.33937246605 (E) Total one-electron terms..... -1401.43054318075 (I) Total two-electron terms..... 572.78392681173 (J) Coulomb.................... 630.63195162241 (K) Exchange+Correlation....... -57.84802481067 (L) Electronic energy............ -828.64661636902 (E+I) (N) Total energy................. -382.30724390296 (A+L) SCFE: SCF energy: DFT -382.30724390296 hartrees iterations: 5 HOMO energy: -0.15401 LUMO energy: 0.03780 Orbital energies: -10.02052 -10.02002 -10.00872 -10.00795 -10.00692 -10.00678 -10.00626 -10.00564 -9.99264 -9.99252 -0.81143 -0.75461 -0.71839 -0.69963 -0.66862 -0.58941 -0.55728 -0.53193 -0.51085 -0.45742 -0.43946 -0.40952 -0.39788 -0.39640 -0.37217 -0.35260 -0.34635 -0.32603 -0.31152 -0.29492 -0.28477 -0.26414 -0.21276 -0.19522 -0.15401 0.03780 0.09141 0.11060 0.18255 0.27478 0.32729 0.33927 0.37997 0.38165 0.41040 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0046 Y= 0.0094 Z= 0.0000 Tot= 0.0104 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -1.345105E-02 -7.719405E-03 7.422543E-10 2 C2 -3.273285E-03 -1.774365E-04 1.133509E-09 3 C3 -5.398186E-04 -1.216624E-03 5.008959E-10 4 C4 7.372697E-04 2.016052E-03 1.323703E-10 5 C5 -7.354775E-03 4.786921E-03 4.259399E-10 6 H6 -2.201806E-04 1.195499E-04 1.218500E-11 7 H7 7.173333E-06 -4.899780E-05 5.005916E-12 8 H8 5.053568E-04 -1.365135E-03 7.162615E-12 9 C9 -4.096654E-04 1.996828E-04 4.843543E-10 10 C10 5.926446E-05 5.785617E-05 8.288161E-10 11 H11 1.440109E-05 4.249716E-05 3.259107E-11 12 H12 -7.283743E-05 1.692190E-04 1.003950E-11 13 H13 2.720103E-06 3.673598E-05 5.604839E-11 14 C14 4.800775E-04 -3.622288E-04 5.237356E-10 15 H15 1.164095E-04 3.483278E-05 2.529529E-11 16 C16 -3.178662E-05 2.474123E-04 1.370448E-10 17 H17 -3.690741E-05 -2.170986E-05 3.597180E-11 18 H18 5.644142E-05 -3.652235E-05 9.918984E-12 19 C19 4.073828E-02 -1.456220E-03 6.777788E-11 20 H20 -1.732746E-02 4.703013E-03 1.997791E-11 ------------- ------------- ------------- ------------- total -3.648264E-07 9.493951E-06 5.190894E-09 end of program der1b start of program nude calculation at perturbed geometry 51 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.440309 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.376185 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.107521 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.007894 C19 -C1 -C14 : 119.952966 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 121.061820 C19 -C5 -H8 : 119.173588 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.930286 H20 -C19 -C1 : 116.941101 H20 -C19 -C5 : 121.128613 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.989993642 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.800E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30705577990 1.3E-04 2.2E-03 etot 2 Y Y 0 N -382.30727218205 2.2E-04 5.5E-05 1.1E-03 etot 3 Y Y 0 N -382.30729208408 2.0E-05 2.3E-05 6.8E-04 etot 4 N Y 0 N -382.30730238230 1.0E-05 9.3E-06 2.2E-04 etot 5 N Y 0 N -382.30730326433 8.8E-07 4.2E-06 1.2E-04 etot 6 N N 0 N -382.30730362552 3.6E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.98999364166 (E) Total one-electron terms..... -1400.73855442967 (I) Total two-electron terms..... 572.44125716249 (J) Coulomb.................... 630.28660101067 (K) Exchange+Correlation....... -57.84534384818 (L) Electronic energy............ -828.29729726718 (E+I) (N) Total energy................. -382.30730362552 (A+L) SCFE: SCF energy: DFT -382.30730362552 hartrees iterations: 6 HOMO energy: -0.15176 LUMO energy: 0.03575 Orbital energies: -10.02040 -10.01949 -10.00875 -10.00806 -10.00734 -10.00653 -10.00626 -10.00576 -9.99291 -9.99228 -0.80999 -0.75337 -0.71866 -0.70180 -0.66681 -0.58880 -0.55809 -0.53167 -0.51034 -0.45776 -0.43995 -0.40883 -0.39792 -0.39634 -0.37470 -0.35181 -0.34753 -0.32487 -0.31111 -0.29370 -0.28515 -0.26293 -0.21318 -0.19777 -0.15176 0.03575 0.09378 0.11100 0.18137 0.27330 0.32960 0.33865 0.37928 0.38112 0.41159 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0090 Y= -0.0235 Z= 0.0000 Tot= 0.0252 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 2.396246E-03 1.023989E-02 3.175286E-10 2 C2 2.474941E-03 -3.896080E-03 4.349195E-10 3 C3 1.073257E-03 3.897344E-03 5.084940E-10 4 C4 -5.586699E-03 7.810718E-04 1.056036E-10 5 C5 3.530673E-04 2.076789E-02 4.039515E-10 6 H6 -2.359338E-04 5.392929E-05 -2.827631E-12 7 H7 -2.831653E-06 -1.230814E-06 3.949646E-12 8 H8 -5.573810E-04 7.612315E-04 -6.198077E-12 9 C9 -1.147927E-04 -4.130972E-04 3.771786E-10 10 C10 2.213375E-04 2.105836E-04 9.924359E-11 11 H11 8.114697E-06 1.933817E-05 8.850758E-12 12 H12 -4.368631E-05 7.183478E-05 7.403879E-12 13 H13 -1.070260E-05 4.070374E-05 2.004012E-11 14 C14 1.606464E-03 2.117146E-03 6.874877E-10 15 H15 1.728730E-04 -1.785002E-04 1.241961E-11 16 C16 -4.207512E-04 -2.729089E-04 4.470958E-10 17 H17 -2.535192E-05 -2.532580E-05 3.206229E-11 18 H18 5.570387E-05 -2.591130E-05 8.466809E-12 19 C19 3.778138E-03 -3.938489E-02 6.918056E-10 20 H20 -5.124420E-03 5.210292E-03 -7.998178E-12 ------------- ------------- ------------- ------------- total 1.759232E-05 -2.668529E-05 4.149478E-09 end of program der1b start of program nude calculation at perturbed geometry 52 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.404857 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.428180 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.090372 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 118.590365 C19 -C1 -C14 : 118.370495 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.659679 C19 -C5 -H8 : 119.575729 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 120.749955 H20 -C19 -C1 : 121.133953 H20 -C19 -C5 : 118.116091 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 179.999999 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000001 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.820810767 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.818E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30709616200 1.3E-04 2.2E-03 etot 2 Y Y 0 N -382.30730931437 2.1E-04 5.4E-05 1.2E-03 etot 3 Y Y 0 N -382.30733026596 2.1E-05 2.3E-05 7.9E-04 etot 4 N Y 0 N -382.30734124627 1.1E-05 9.4E-06 2.2E-04 etot 5 N Y 0 N -382.30734215743 9.1E-07 3.8E-06 8.8E-05 etot 6 N N 0 N -382.30734244933 2.9E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.82081076702 (E) Total one-electron terms..... -1400.41571758836 (I) Total two-electron terms..... 572.28756437200 (J) Coulomb.................... 630.13023216803 (K) Exchange+Correlation....... -57.84266779603 (L) Electronic energy............ -828.12815321635 (E+I) (N) Total energy................. -382.30734244933 (A+L) SCFE: SCF energy: DFT -382.30734244933 hartrees iterations: 6 HOMO energy: -0.15436 LUMO energy: 0.03911 Orbital energies: -10.02087 -10.01998 -10.00814 -10.00745 -10.00703 -10.00642 -10.00620 -10.00559 -9.99236 -9.99173 -0.80922 -0.75464 -0.71740 -0.69799 -0.66805 -0.58865 -0.55964 -0.53164 -0.51008 -0.45714 -0.43877 -0.41260 -0.39801 -0.39583 -0.37332 -0.35091 -0.34639 -0.32430 -0.31138 -0.29333 -0.28773 -0.26420 -0.21190 -0.19237 -0.15436 0.03911 0.08702 0.11043 0.18309 0.27192 0.33330 0.34296 0.37893 0.38193 0.40887 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0104 Y= 0.0233 Z= 0.0000 Tot= 0.0255 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -3.186095E-03 -1.113709E-02 5.010061E-10 2 C2 -3.071583E-03 3.384666E-03 4.478571E-10 3 C3 -1.441189E-03 -3.800302E-03 2.720065E-11 4 C4 5.277619E-03 -4.683543E-04 5.224621E-10 5 C5 -4.059635E-04 -1.705273E-02 9.247978E-11 6 H6 1.741148E-04 -8.333117E-05 4.165625E-11 7 H7 -7.351466E-05 -5.282901E-05 6.416114E-13 8 H8 6.149348E-04 -6.570061E-04 2.235698E-11 9 C9 -7.257451E-05 5.831562E-04 3.075962E-10 10 C10 -6.894352E-05 2.581319E-05 1.981298E-11 11 H11 1.903579E-05 3.587959E-05 1.410552E-11 12 H12 -5.603526E-05 1.007052E-04 3.857153E-11 13 H13 -1.103520E-05 4.724876E-05 4.277126E-12 14 C14 -1.465403E-03 -2.438760E-03 2.454671E-11 15 H15 -7.460632E-05 4.543902E-06 3.457052E-12 16 C16 2.774711E-04 3.382655E-05 3.749757E-10 17 H17 -4.863803E-06 -2.518466E-05 3.707467E-11 18 H18 -3.296028E-05 -6.225390E-05 -4.357468E-12 19 C19 -1.597801E-03 3.649604E-02 4.118158E-11 20 H20 5.245751E-03 -4.916999E-03 2.879620E-11 ------------- ------------- ------------- ------------- total 4.635862E-05 1.703270E-05 2.545698E-09 end of program der1b start of program nude calculation at perturbed geometry 53 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422693 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402424 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098980 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.784048 C19 -C1 -C14 : 119.166059 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.850929 C19 -C5 -H8 : 119.372646 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.317924 H20 -C19 -C1 : 118.973446 H20 -C19 -C5 : 119.583636 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 2.551524 C1 -C19 -C5 -H8 :-178.702833 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : -2.475897 C2 -C1 -C19 -H20 :-178.393850 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 1.204518 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : -1.259235 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 178.444988 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 178.680455 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 :-178.795482 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : -2.809369 C9 -C4 -C5 -C19 : 178.740765 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 2.762502 H15 -C14 -C1 -C19 : -1.220383 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 178.779617 nuclear repulsion energy....... 445.891523537 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30781690379 1.6E-04 3.3E-03 etot 2 Y Y 0 N -382.30807074736 2.5E-04 3.1E-05 5.5E-04 etot 3 N Y 0 N -382.30808136871 1.1E-05 7.0E-06 1.8E-04 etot 4 N Y 0 N -382.30808233657 9.7E-07 1.5E-06 3.7E-05 etot 5 N N 0 N -382.30808241777 8.1E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89152353700 (E) Total one-electron terms..... -1400.55221303475 (I) Total two-electron terms..... 572.35260707999 (J) Coulomb.................... 630.19602535268 (K) Exchange+Correlation....... -57.84341827269 (L) Electronic energy............ -828.19960595476 (E+I) (N) Total energy................. -382.30808241777 (A+L) SCFE: SCF energy: DFT -382.30808241777 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03740 Orbital energies: -10.02022 -10.02017 -10.00812 -10.00812 -10.00679 -10.00678 -10.00605 -10.00590 -9.99231 -9.99230 -0.80950 -0.75398 -0.71796 -0.69976 -0.66750 -0.58868 -0.55891 -0.53167 -0.51015 -0.45743 -0.43934 -0.41057 -0.39795 -0.39607 -0.37393 -0.35114 -0.34728 -0.32449 -0.31125 -0.29279 -0.28743 -0.26351 -0.21244 -0.19503 -0.15308 0.03740 0.09023 0.11059 0.18216 0.27234 0.33224 0.34073 0.37935 0.38146 0.41098 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0009 Y= -0.0002 Z= -0.0116 Tot= 0.0116 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.723160E-04 -3.071528E-05 3.330240E-03 2 C2 -2.972041E-04 -2.599716E-04 -3.243254E-04 3 C3 -1.934796E-04 4.275256E-05 3.538049E-04 4 C4 -9.271867E-05 1.146086E-04 -3.436640E-04 5 C5 2.973086E-04 1.358873E-04 3.126642E-03 6 H6 -3.659316E-05 -1.373519E-05 -3.848630E-04 7 H7 -4.105896E-05 -2.698338E-05 4.489774E-05 8 H8 3.962613E-05 2.266391E-05 -1.819963E-04 9 C9 -9.831742E-05 1.002000E-04 -3.444846E-04 10 C10 7.443969E-05 1.143193E-04 2.227325E-05 11 H11 1.637275E-05 2.666825E-05 -7.278068E-06 12 H12 -4.950705E-05 8.817045E-05 -2.362673E-07 13 H13 -1.264871E-05 4.711778E-05 1.620992E-05 14 C14 9.459308E-05 -9.759046E-05 -1.921279E-04 15 H15 4.990667E-05 -8.656863E-05 4.424044E-05 16 C16 -7.609902E-05 -1.159047E-04 -7.420321E-05 17 H17 -1.645535E-05 -2.635362E-05 -1.847747E-06 18 H18 1.245011E-05 -4.802212E-05 -2.176825E-06 19 C19 2.855657E-04 -7.265514E-05 -7.084090E-03 20 H20 -1.252741E-04 8.618817E-05 1.998187E-03 ------------- ------------- ------------- ------------- total 3.222461E-06 7.627173E-08 -4.797789E-06 end of program der1b start of program nude calculation at perturbed geometry 54 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422693 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402424 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098980 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.784048 C19 -C1 -C14 : 119.166059 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.850929 C19 -C5 -H8 : 119.372646 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.317924 H20 -C19 -C1 : 118.973446 H20 -C19 -C5 : 119.583636 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : -2.551524 C1 -C19 -C5 -H8 : 178.702833 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 2.475897 C2 -C1 -C19 -H20 : 178.393850 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : -1.204518 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 1.259235 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 :-178.444988 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 :-178.680455 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 178.795482 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 2.809369 C9 -C4 -C5 -C19 :-178.740765 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : -2.762502 H15 -C14 -C1 -C19 : 1.220383 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 :-178.779617 nuclear repulsion energy....... 445.891523537 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30781690379 1.6E-04 3.3E-03 etot 2 Y Y 0 N -382.30807074736 2.5E-04 3.1E-05 5.5E-04 etot 3 N Y 0 N -382.30808136872 1.1E-05 7.0E-06 1.8E-04 etot 4 N Y 0 N -382.30808233657 9.7E-07 1.5E-06 3.7E-05 etot 5 N N 0 N -382.30808241777 8.1E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89152353700 (E) Total one-electron terms..... -1400.55221303475 (I) Total two-electron terms..... 572.35260707999 (J) Coulomb.................... 630.19602535268 (K) Exchange+Correlation....... -57.84341827269 (L) Electronic energy............ -828.19960595477 (E+I) (N) Total energy................. -382.30808241777 (A+L) SCFE: SCF energy: DFT -382.30808241777 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03740 Orbital energies: -10.02022 -10.02017 -10.00812 -10.00812 -10.00679 -10.00678 -10.00605 -10.00590 -9.99231 -9.99230 -0.80950 -0.75398 -0.71796 -0.69976 -0.66750 -0.58868 -0.55891 -0.53167 -0.51015 -0.45743 -0.43934 -0.41057 -0.39795 -0.39607 -0.37393 -0.35114 -0.34728 -0.32449 -0.31125 -0.29279 -0.28743 -0.26351 -0.21244 -0.19503 -0.15308 0.03740 0.09023 0.11059 0.18216 0.27234 0.33224 0.34073 0.37935 0.38146 0.41098 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0009 Y= -0.0002 Z= 0.0116 Tot= 0.0116 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.723160E-04 -3.071527E-05 -3.330239E-03 2 C2 -2.972041E-04 -2.599716E-04 3.243255E-04 3 C3 -1.934796E-04 4.275256E-05 -3.538034E-04 4 C4 -9.271867E-05 1.146086E-04 3.436642E-04 5 C5 2.973086E-04 1.358873E-04 -3.126641E-03 6 H6 -3.659316E-05 -1.373519E-05 3.848631E-04 7 H7 -4.105896E-05 -2.698338E-05 -4.489766E-05 8 H8 3.962613E-05 2.266391E-05 1.819964E-04 9 C9 -9.831742E-05 1.002000E-04 3.444845E-04 10 C10 7.443969E-05 1.143193E-04 -2.227321E-05 11 H11 1.637275E-05 2.666825E-05 7.278079E-06 12 H12 -4.950705E-05 8.817045E-05 2.362666E-07 13 H13 -1.264871E-05 4.711778E-05 -1.620993E-05 14 C14 9.459308E-05 -9.759046E-05 1.921288E-04 15 H15 4.990667E-05 -8.656863E-05 -4.424045E-05 16 C16 -7.609903E-05 -1.159047E-04 7.420391E-05 17 H17 -1.645535E-05 -2.635362E-05 1.847842E-06 18 H18 1.245011E-05 -4.802212E-05 2.176840E-06 19 C19 2.855656E-04 -7.265514E-05 7.084092E-03 20 H20 -1.252741E-04 8.618817E-05 -1.998187E-03 ------------- ------------- ------------- ------------- total 3.222461E-06 7.626290E-08 4.805440E-06 end of program der1b start of program nude calculation at perturbed geometry 55 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.123725 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.454795 H20 -C19 -C5 : 119.191497 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.771456292 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30778136929 4.0E-05 8.6E-04 etot 2 N Y 0 N -382.30779363489 1.2E-05 2.1E-05 4.7E-04 etot 3 N Y 0 N -382.30779728093 3.6E-06 6.7E-06 2.8E-04 etot 4 N Y 0 N -382.30779859262 1.3E-06 1.6E-06 3.6E-05 etot 5 N N 0 N -382.30779866960 7.7E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.77145629246 (E) Total one-electron terms..... -1400.33026125500 (I) Total two-electron terms..... 572.25100629294 (J) Coulomb.................... 630.08866302530 (K) Exchange+Correlation....... -57.83765673236 (L) Electronic energy............ -828.07925496206 (E+I) (N) Total energy................. -382.30779866960 (A+L) SCFE: SCF energy: DFT -382.30779866960 hartrees iterations: 5 HOMO energy: -0.15305 LUMO energy: 0.03746 Orbital energies: -10.02028 -10.02018 -10.00812 -10.00803 -10.00700 -10.00684 -10.00617 -10.00591 -9.99231 -9.99223 -0.80941 -0.75387 -0.71791 -0.69911 -0.66741 -0.58858 -0.55750 -0.53151 -0.50988 -0.45677 -0.43894 -0.40940 -0.39785 -0.39603 -0.37277 -0.35108 -0.34668 -0.32446 -0.31116 -0.29275 -0.28676 -0.26351 -0.21239 -0.19490 -0.15305 0.03746 0.09060 0.11069 0.18223 0.27266 0.32909 0.33959 0.37890 0.38014 0.40804 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0066 Y= 0.0026 Z= 0.0000 Tot= 0.0071 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.229475E-04 -7.239903E-04 6.056586E-10 2 C2 -2.337186E-04 -5.101015E-05 2.878976E-10 3 C3 -2.440953E-04 8.402646E-05 1.016927E-10 4 C4 -1.663294E-04 1.010677E-04 4.837527E-10 5 C5 2.609885E-04 5.336090E-04 4.142996E-10 6 H6 5.796112E-06 -4.750231E-05 1.209931E-12 7 H7 -3.181827E-05 -3.507834E-05 7.065681E-12 8 H8 -2.714505E-05 2.495823E-05 1.275817E-11 9 C9 -9.581617E-05 1.052992E-04 5.064550E-10 10 C10 7.416268E-05 1.110067E-04 4.719810E-10 11 H11 1.302782E-05 2.567970E-05 5.233777E-11 12 H12 -4.910768E-05 8.645456E-05 1.824308E-11 13 H13 -1.202146E-05 4.437635E-05 6.176584E-12 14 C14 1.792417E-05 -2.176584E-04 4.413375E-10 15 H15 4.696061E-05 -5.938751E-05 4.079973E-11 16 C16 -8.673753E-05 -1.243792E-04 4.825218E-10 17 H17 -7.505299E-06 -3.049457E-05 -5.615625E-12 18 H18 8.610599E-06 -3.310204E-05 4.719877E-11 19 C19 1.757823E-02 -4.734975E-03 3.842861E-10 20 H20 -1.790301E-02 4.955102E-03 2.094850E-11 ------------- ------------- ------------- ------------- total -2.865213E-05 1.400209E-05 4.381005E-09 end of program der1b start of program nude calculation at perturbed geometry 56 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.073666 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 118.559779 H20 -C19 -C5 : 120.086513 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 446.030616936 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.812E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30774890191 4.1E-05 7.5E-04 etot 2 N Y 0 N -382.30776192792 1.3E-05 2.1E-05 4.9E-04 etot 3 N Y 0 N -382.30776561170 3.7E-06 6.6E-06 2.9E-04 etot 4 N Y 0 N -382.30776689578 1.3E-06 1.5E-06 3.9E-05 etot 5 N N 0 N -382.30776696695 7.1E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 446.03061693628 (E) Total one-electron terms..... -1400.80789432461 (I) Total two-electron terms..... 572.46951042138 (J) Coulomb.................... 630.31930061318 (K) Exchange+Correlation....... -57.84979019180 (L) Electronic energy............ -828.33838390323 (E+I) (N) Total energy................. -382.30776696695 (A+L) SCFE: SCF energy: DFT -382.30776696695 hartrees iterations: 5 HOMO energy: -0.15314 LUMO energy: 0.03736 Orbital energies: -10.02021 -10.02013 -10.00818 -10.00811 -10.00695 -10.00676 -10.00604 -10.00550 -9.99244 -9.99236 -0.80965 -0.75411 -0.71803 -0.70053 -0.66763 -0.58883 -0.56050 -0.53184 -0.51047 -0.45822 -0.43981 -0.41183 -0.39807 -0.39612 -0.37509 -0.35125 -0.34784 -0.32458 -0.31135 -0.29284 -0.28808 -0.26359 -0.21252 -0.19522 -0.15314 0.03736 0.09010 0.11052 0.18216 0.27237 0.33391 0.34207 0.37937 0.38260 0.41111 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0086 Y= -0.0021 Z= 0.0000 Tot= 0.0089 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -6.501510E-04 5.393567E-04 4.291114E-10 2 C2 -3.586235E-04 -4.462942E-04 1.987925E-10 3 C3 -1.427056E-04 -4.345576E-06 1.575759E-10 4 C4 -3.531112E-05 9.468148E-05 6.246507E-10 5 C5 3.649552E-04 -6.440282E-05 3.058130E-10 6 H6 -7.097076E-05 2.032880E-05 6.053312E-12 7 H7 -4.852878E-05 -1.851383E-05 1.370471E-11 8 H8 9.578284E-05 5.475642E-06 1.445444E-11 9 C9 -8.520360E-05 1.038057E-04 4.156725E-10 10 C10 7.775840E-05 1.189083E-04 4.774960E-10 11 H11 1.017510E-05 2.812190E-05 5.508049E-11 12 H12 -5.359927E-05 8.614873E-05 2.549195E-11 13 H13 -1.053182E-05 4.033829E-05 1.569070E-11 14 C14 1.718664E-04 1.120176E-05 4.432147E-10 15 H15 5.741394E-05 -1.111715E-04 1.791255E-11 16 C16 -6.521197E-05 -1.021255E-04 4.778371E-10 17 H17 -1.633026E-05 -2.354029E-05 4.999774E-11 18 H18 1.424782E-05 -5.334410E-05 -7.221638E-12 19 C19 -1.965569E-02 5.719373E-03 2.824689E-10 20 H20 2.033920E-02 -5.927241E-03 2.267732E-11 ------------- ------------- ------------- ------------- total -6.146218E-05 1.676125E-05 4.026474E-09 end of program der1b start of program nude calculation at perturbed geometry 57 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.090372 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 120.332858 H20 -C19 -C5 : 118.313434 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 179.999999 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.930443712 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.813E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30811822714 3.4E-05 4.2E-04 etot 2 N Y 0 N -382.30813340705 1.5E-05 1.2E-05 1.4E-04 etot 3 N Y 0 N -382.30813391793 5.1E-07 5.1E-06 2.1E-04 etot 4 N Y 0 N -382.30813474085 8.2E-07 1.1E-06 3.0E-05 etot 5 N N 0 N -382.30813476737 2.7E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.93044371215 (E) Total one-electron terms..... -1400.62457454202 (I) Total two-electron terms..... 572.38599606250 (J) Coulomb.................... 630.23167905487 (K) Exchange+Correlation....... -57.84568299238 (L) Electronic energy............ -828.23857847953 (E+I) (N) Total energy................. -382.30813476737 (A+L) SCFE: SCF energy: DFT -382.30813476737 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03741 Orbital energies: -10.02068 -10.01997 -10.00811 -10.00798 -10.00690 -10.00641 -10.00605 -10.00567 -9.99232 -9.99231 -0.80953 -0.75392 -0.71797 -0.70015 -0.66745 -0.58862 -0.55937 -0.53170 -0.51058 -0.45747 -0.43911 -0.41147 -0.39787 -0.39605 -0.37434 -0.35112 -0.34732 -0.32452 -0.31122 -0.29289 -0.28759 -0.26353 -0.21242 -0.19508 -0.15308 0.03741 0.09032 0.11063 0.18221 0.27249 0.33306 0.34177 0.37959 0.38146 0.41123 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0016 Y= 0.0049 Z= 0.0000 Tot= 0.0051 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.294006E-03 -5.881126E-04 2.781746E-10 2 C2 -1.685945E-04 -5.541567E-05 4.264400E-10 3 C3 -1.680195E-04 6.336250E-05 1.008037E-10 4 C4 -3.420700E-05 3.576512E-04 5.701934E-10 5 C5 -1.401844E-03 5.519229E-04 3.095738E-10 6 H6 2.847243E-05 -4.208230E-05 3.678479E-11 7 H7 -4.332567E-05 -3.351188E-05 5.588364E-12 8 H8 3.090177E-05 -8.172860E-05 5.943467E-12 9 C9 -1.643260E-04 9.303649E-05 4.753385E-10 10 C10 7.699147E-05 1.156309E-04 4.082822E-10 11 H11 5.740701E-06 2.974346E-05 7.812331E-11 12 H12 -5.634892E-05 1.094070E-04 2.000878E-11 13 H13 -7.529979E-06 3.864297E-05 6.343167E-12 14 C14 1.810829E-04 -1.787333E-04 4.582638E-10 15 H15 3.124591E-05 -8.394195E-05 2.025157E-11 16 C16 -8.858159E-05 -1.081233E-04 5.006738E-10 17 H17 -1.182000E-05 -3.063912E-05 -3.662638E-12 18 H18 1.167219E-05 -4.172385E-05 2.825965E-11 19 C19 -5.007638E-03 4.911853E-03 2.741366E-10 20 H20 5.481657E-03 -5.011133E-03 -9.478673E-12 ------------- ------------- ------------- ------------- total -1.046420E-05 1.610467E-05 3.990042E-09 end of program der1b start of program nude calculation at perturbed geometry 58 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.107521 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 117.722477 H20 -C19 -C5 : 120.923815 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.867258343 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30811050763 3.3E-05 4.1E-04 etot 2 N Y 0 N -382.30812506445 1.5E-05 1.3E-05 1.5E-04 etot 3 N Y 0 N -382.30812565279 5.9E-07 5.2E-06 2.1E-04 etot 4 N Y 0 N -382.30812649755 8.4E-07 1.2E-06 2.8E-05 etot 5 N N 0 N -382.30812652794 3.0E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.86725834291 (E) Total one-electron terms..... -1400.50854487540 (I) Total two-electron terms..... 572.33316000455 (J) Coulomb.................... 630.17468886115 (K) Exchange+Correlation....... -57.84152885660 (L) Electronic energy............ -828.17538487085 (E+I) (N) Total energy................. -382.30812652794 (A+L) SCFE: SCF energy: DFT -382.30812652794 hartrees iterations: 5 HOMO energy: -0.15308 LUMO energy: 0.03743 Orbital energies: -10.02039 -10.01969 -10.00820 -10.00807 -10.00715 -10.00666 -10.00626 -10.00590 -9.99237 -9.99237 -0.80949 -0.75403 -0.71797 -0.69942 -0.66756 -0.58878 -0.55845 -0.53163 -0.50977 -0.45740 -0.43959 -0.40973 -0.39805 -0.39610 -0.37351 -0.35119 -0.34721 -0.32450 -0.31128 -0.29274 -0.28718 -0.26355 -0.21247 -0.19501 -0.15308 0.03743 0.09042 0.11059 0.18220 0.27258 0.33096 0.33977 0.37885 0.38163 0.40958 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0016 Y= -0.0048 Z= 0.0000 Tot= 0.0051 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 -1.096734E-03 3.899640E-04 3.178762E-10 2 C2 -4.158116E-04 -4.403880E-04 4.252996E-10 3 C3 -2.167609E-04 2.082159E-05 1.395079E-10 4 C4 -1.695707E-04 -1.565323E-04 4.164210E-10 5 C5 1.929958E-03 -1.742472E-05 5.048891E-11 6 H6 -9.137276E-05 1.562187E-05 7.616524E-12 7 H7 -3.373381E-05 -2.021877E-05 4.475091E-12 8 H8 3.326004E-05 1.064052E-04 4.627485E-12 9 C9 -1.744578E-05 1.128414E-04 6.581378E-11 10 C10 7.532843E-05 1.167764E-04 1.785939E-11 11 H11 1.488084E-05 2.493604E-05 1.376559E-11 12 H12 -4.727010E-05 6.440866E-05 1.308018E-12 13 H13 -1.467282E-05 4.348905E-05 8.898283E-12 14 C14 -1.692243E-05 -3.497919E-05 4.353148E-10 15 H15 7.507192E-05 -9.033037E-05 -2.135429E-12 16 C16 -6.204048E-05 -1.222244E-04 3.994871E-10 17 H17 -7.650124E-06 -2.239030E-05 2.318209E-11 18 H18 1.041147E-05 -3.968531E-05 4.910545E-11 19 C19 5.384689E-03 -5.227959E-03 3.993722E-10 20 H20 -5.331518E-03 5.260375E-03 1.162745E-13 ------------- ------------- ------------- ------------- total 2.096201E-06 -1.649234E-05 2.778400E-09 end of program der1b start of program nude calculation at perturbed geometry 59 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098980 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.008270 H20 -C19 -C5 : 119.619365 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 178.422482 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 :-178.413004 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 1.586996 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : -1.577518 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898059719 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818380965 5.2E-05 7.3E-04 etot 2 Y Y 0 N -382.30822063338 3.7E-05 1.5E-05 2.1E-04 etot 3 N Y 0 N -382.30822248918 1.9E-06 4.6E-06 1.9E-04 etot 4 N N 0 N -382.30822319819 7.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89805971902 (E) Total one-electron terms..... -1400.56563427143 (I) Total two-electron terms..... 572.35935135423 (J) Coulomb.................... 630.20293018578 (K) Exchange+Correlation....... -57.84357883155 (L) Electronic energy............ -828.20628291720 (E+I) (N) Total energy................. -382.30822319819 (A+L) SCFE: SCF energy: DFT -382.30822319819 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02018 -10.02014 -10.00807 -10.00807 -10.00677 -10.00676 -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 -0.71797 -0.69976 -0.66750 -0.58869 -0.55889 -0.53166 -0.51016 -0.45743 -0.43935 -0.41057 -0.39795 -0.39608 -0.37393 -0.35114 -0.34730 -0.32449 -0.31125 -0.29277 -0.28743 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 0.09036 0.11061 0.18221 0.27250 0.33223 0.34073 0.37938 0.38145 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0002 Y= 0.0001 Z= 0.0100 Tot= 0.0100 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.566635E-05 -1.097654E-04 -1.122569E-04 2 C2 -2.981782E-04 -2.511400E-04 -3.639932E-04 3 C3 -1.963744E-04 4.034092E-05 4.416554E-05 4 C4 -9.742330E-05 1.050269E-04 -4.337798E-04 5 C5 2.909813E-04 2.647976E-04 -1.607717E-04 6 H6 -3.142461E-05 -1.215889E-05 -8.451606E-06 7 H7 -3.977111E-05 -2.763344E-05 5.096724E-05 8 H8 3.298809E-05 1.339038E-05 2.524232E-04 9 C9 -9.148660E-05 1.037402E-04 -8.625170E-06 10 C10 7.401396E-05 1.130102E-04 -1.300328E-06 11 H11 1.088282E-05 2.730656E-05 -7.143156E-07 12 H12 -4.978271E-05 8.664244E-05 1.114602E-05 13 H13 -1.069444E-05 4.158278E-05 -6.880272E-08 14 C14 9.090407E-05 -1.038481E-04 1.908089E-04 15 H15 4.985660E-05 -8.528769E-05 2.865815E-06 16 C16 -7.446345E-05 -1.134390E-04 -5.934299E-06 17 H17 -1.087543E-05 -2.738077E-05 3.866719E-06 18 H18 1.063117E-05 -4.166103E-05 -1.558751E-05 19 C19 4.161529E-04 -1.208709E-04 2.001222E-03 20 H20 -1.607830E-04 9.737348E-05 -1.441165E-03 ------------- ------------- ------------- ------------- total 8.200010E-07 2.617587E-08 4.816500E-06 end of program der1b start of program nude calculation at perturbed geometry 60 of 60 follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098980 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.008270 H20 -C19 -C5 : 119.619365 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 :-178.422482 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 178.413004 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : -1.586996 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 1.577518 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.898059719 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 6796 6796 6796 5378 5378 5378 grid # 5 688 688 688 688 688 744 744 744 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 4304 4304 4304 4304 4304 4304 4304 4304 grid # 2 1192 1192 1192 1192 1192 1192 1192 1192 grid # 3 5226 5226 5226 5226 5226 5226 5226 5226 grid # 4 6796 6796 5378 5378 5378 6796 5378 6796 grid # 5 688 688 744 744 744 688 744 688 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 4304 4304 4304 4304 86080 grid # 2 1192 1192 1192 1192 23840 grid # 3 5226 5226 5226 5226 104520 grid # 4 5378 5378 6796 5378 121740 grid # 5 744 744 688 744 14320 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30818380965 5.2E-05 7.3E-04 etot 2 Y Y 0 N -382.30822063338 3.7E-05 1.5E-05 2.1E-04 etot 3 N Y 0 N -382.30822248918 1.9E-06 4.6E-06 1.9E-04 etot 4 N N 0 N -382.30822319819 7.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89805971902 (E) Total one-electron terms..... -1400.56563427143 (I) Total two-electron terms..... 572.35935135423 (J) Coulomb.................... 630.20293018578 (K) Exchange+Correlation....... -57.84357883155 (L) Electronic energy............ -828.20628291720 (E+I) (N) Total energy................. -382.30822319819 (A+L) SCFE: SCF energy: DFT -382.30822319819 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03742 Orbital energies: -10.02018 -10.02014 -10.00807 -10.00807 -10.00677 -10.00676 -10.00602 -10.00588 -9.99238 -9.99238 -0.80949 -0.75397 -0.71797 -0.69976 -0.66750 -0.58869 -0.55889 -0.53166 -0.51016 -0.45743 -0.43935 -0.41057 -0.39795 -0.39608 -0.37393 -0.35114 -0.34730 -0.32449 -0.31125 -0.29277 -0.28743 -0.26353 -0.21245 -0.19502 -0.15308 0.03742 0.09036 0.11061 0.18221 0.27250 0.33223 0.34073 0.37938 0.38145 0.41096 end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= -0.0002 Y= 0.0001 Z= -0.0100 Tot= 0.0100 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.566635E-05 -1.097654E-04 1.122575E-04 2 C2 -2.981782E-04 -2.511400E-04 3.639936E-04 3 C3 -1.963744E-04 4.034092E-05 -4.416461E-05 4 C4 -9.742329E-05 1.050269E-04 4.337810E-04 5 C5 2.909813E-04 2.647976E-04 1.607725E-04 6 H6 -3.142461E-05 -1.215889E-05 8.451637E-06 7 H7 -3.977111E-05 -2.763344E-05 -5.096719E-05 8 H8 3.298809E-05 1.339038E-05 -2.524232E-04 9 C9 -9.148660E-05 1.037402E-04 8.626804E-06 10 C10 7.401396E-05 1.130102E-04 1.301314E-06 11 H11 1.088282E-05 2.730656E-05 7.144158E-07 12 H12 -4.978271E-05 8.664244E-05 -1.114601E-05 13 H13 -1.069444E-05 4.158278E-05 6.883345E-08 14 C14 9.090407E-05 -1.038481E-04 -1.908080E-04 15 H15 4.985660E-05 -8.528769E-05 -2.865828E-06 16 C16 -7.446345E-05 -1.134390E-04 5.935107E-06 17 H17 -1.087543E-05 -2.738077E-05 -3.866712E-06 18 H18 1.063117E-05 -4.166103E-05 1.558757E-05 19 C19 4.161529E-04 -1.208709E-04 -2.001222E-03 20 H20 -1.607830E-04 9.737348E-05 1.441165E-03 ------------- ------------- ------------- ------------- total 8.200013E-07 2.617297E-08 -4.807862E-06 end of program der1b start of program nude numerical derivatives complete; calculation at normal geometry follows... bond lengths (angstroms): C1 -C2 : 1.421154 C1 -C14 : 1.497607 C1 -C19 : 1.422447 C2 -C3 : 1.402174 C2 -H6 : 1.097619 C3 -C4 : 1.422447 C3 -H7 : 1.098662 C4 -C5 : 1.421154 C4 -C9 : 1.497607 C5 -H8 : 1.097619 C5 -C19 : 1.402174 C9 -C10 : 1.344268 C9 -H12 : 1.100406 C10 -H11 : 1.095990 C10 -H13 : 1.096228 C14 -H15 : 1.100406 C14 -C16 : 1.344268 C16 -H17 : 1.095990 C16 -H18 : 1.096228 C19 -H20 : 1.098662 bond angles: C14 -C1 -C2 : 123.039140 C19 -C1 -C2 : 117.789270 C19 -C1 -C14 : 119.171590 C3 -C2 -C1 : 120.857022 H6 -C2 -C1 : 119.764592 H6 -C2 -C3 : 119.378387 C4 -C3 -C2 : 121.353708 H7 -C3 -C2 : 119.628810 H7 -C3 -C4 : 119.017482 C5 -C4 -C3 : 117.789270 C9 -C4 -C3 : 119.171590 C9 -C4 -C5 : 123.039140 H8 -C5 -C4 : 119.764592 C19 -C5 -C4 : 120.857022 C19 -C5 -H8 : 119.378387 C10 -C9 -C4 : 126.593399 H12 -C9 -C4 : 114.433788 H12 -C9 -C10 : 118.972814 H11 -C10 -C9 : 122.647066 H13 -C10 -C9 : 121.228248 H13 -C10 -H11 : 116.124686 H15 -C14 -C1 : 114.433788 C16 -C14 -C1 : 126.593399 C16 -C14 -H15 : 118.972814 H17 -C16 -C14 : 122.647066 H18 -C16 -C14 : 121.228248 H18 -C16 -H17 : 116.124686 C5 -C19 -C1 : 121.353708 H20 -C19 -C1 : 119.017482 H20 -C19 -C5 : 119.628810 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.899315474 hartrees end of program nude start of program onee smallest eigenvalue of S: 1.814E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 0 0 0 2430 2430 0 0 2430 grid # 2 0 0 0 756 756 0 0 756 grid # 3 0 0 0 3001 3001 0 0 3001 grid # 4 0 0 0 3756 3756 0 0 3033 grid # 5 0 0 0 426 426 0 0 464 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 2430 2430 2430 0 2430 0 2430 0 grid # 2 756 756 756 0 756 0 756 0 grid # 3 3001 3001 3001 0 3001 0 3001 0 grid # 4 3756 3756 3033 0 3033 0 3033 0 grid # 5 426 426 464 0 464 0 464 0 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 0 0 2430 2430 24300 grid # 2 0 0 756 756 7560 grid # 3 0 0 3001 3001 30010 grid # 4 0 0 3756 3033 33945 grid # 5 0 0 426 464 4450 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30825870594 3.8E-06 7.5E-05 etot 2 N N 0 N -382.30825864899 -5.7E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.89931547414 (E) Total one-electron terms..... -1400.56583344541 (I) Total two-electron terms..... 572.35825932228 (J) Coulomb.................... 630.20191064398 (K) Exchange+Correlation....... -57.84365132169 (L) Electronic energy............ -828.20757412313 (E+I) (N) Total energy................. -382.30825864899 (A+L) SCFE: SCF energy: DFT -382.30825864899 hartrees iterations: 2 HOMO energy: -0.15309 LUMO energy: 0.03741 Orbital energies/symmetry label: -10.02032 Bu -10.02027 Ag -10.00831 Bu -10.00831 Ag -10.00679 Bu -10.00678 Ag -10.00610 Bu -10.00596 Ag -9.99209 Bu -9.99209 Ag -0.80956 Ag -0.75402 Bu -0.71797 Ag -0.69981 Bu -0.66751 Bu -0.58872 Ag -0.55896 Ag -0.53168 Bu -0.51019 Ag -0.45746 Ag -0.43938 Bu -0.41062 Bu -0.39796 Bu -0.39605 Ag -0.37399 Bu -0.35117 Bu -0.34728 Ag -0.32456 Au -0.31127 Bu -0.29283 Ag -0.28750 Ag -0.26359 Bg -0.21245 Au -0.19508 Bg -0.15309 Bg 0.03741 Au 0.09033 Au 0.11061 Bg 0.18216 Au 0.27248 Bg 0.33219 Ag 0.34071 Bu 0.37932 Bu 0.38144 Ag 0.41098 Ag end of program scf start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 end of program ch start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 1.198661E-04 -1.283263E-04 0.000000E+00 2 C2 -2.710572E-04 -2.451102E-04 0.000000E+00 3 C3 -1.796860E-04 6.976997E-05 0.000000E+00 4 C4 -1.198661E-04 1.283263E-04 0.000000E+00 5 C5 2.710572E-04 2.451102E-04 0.000000E+00 6 H6 -4.662871E-05 -2.301111E-05 0.000000E+00 7 H7 -3.787013E-05 -3.071437E-05 0.000000E+00 8 H8 4.662871E-05 2.301111E-05 0.000000E+00 9 C9 -1.294208E-04 6.332363E-05 0.000000E+00 10 C10 5.555224E-05 9.156278E-05 0.000000E+00 11 H11 5.458686E-05 2.530486E-05 0.000000E+00 12 H12 -2.306252E-05 8.581800E-05 0.000000E+00 13 H13 -2.137444E-05 8.381005E-05 0.000000E+00 14 C14 1.294208E-04 -6.332363E-05 0.000000E+00 15 H15 2.306252E-05 -8.581800E-05 0.000000E+00 16 C16 -5.555224E-05 -9.156278E-05 0.000000E+00 17 H17 -5.458686E-05 -2.530486E-05 0.000000E+00 18 H18 2.137444E-05 -8.381005E-05 0.000000E+00 19 C19 1.796860E-04 -6.976997E-05 0.000000E+00 20 H20 3.787013E-05 3.071437E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program nude forces (hartrees/bohr) : numerical atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 3.267343E-04 7.491366E-05 0.000000E+00 2 C2 -4.332011E-04 -4.157830E-04 0.000000E+00 3 C3 1.891250E-04 3.882381E-04 0.000000E+00 4 C4 -3.267343E-04 -7.491366E-05 0.000000E+00 5 C5 4.332011E-04 4.157830E-04 0.000000E+00 6 H6 -9.932567E-05 -5.480779E-05 0.000000E+00 7 H7 -3.170265E-04 -8.239430E-05 0.000000E+00 8 H8 9.932567E-05 5.480779E-05 0.000000E+00 9 C9 2.550570E-04 -2.344897E-04 0.000000E+00 10 C10 -3.375465E-04 1.433604E-04 0.000000E+00 11 H11 6.608796E-04 -5.868155E-05 0.000000E+00 12 H12 -3.313986E-04 2.309565E-05 0.000000E+00 13 H13 2.463722E-04 1.167997E-04 0.000000E+00 14 C14 -2.550570E-04 2.344897E-04 0.000000E+00 15 H15 3.313986E-04 -2.309565E-05 0.000000E+00 16 C16 3.375465E-04 -1.433604E-04 0.000000E+00 17 H17 -6.608796E-04 5.868155E-05 0.000000E+00 18 H18 -2.463722E-04 -1.167997E-04 0.000000E+00 19 C19 -1.891250E-04 -3.882381E-04 0.000000E+00 20 H20 3.170265E-04 8.239430E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 largest asymmetry in numerical hessian: 26 25 9.050E-04 end of program nude start of program freq harmonic frequencies in cm**-1, reduced masses in amu, force constants in mDyne/A, and normal modes in cartesian coordinates: IR intensities in km/mol frequencies 72.45 113.25 176.88 183.76 267.60 312.06 symmetries Au Bg Au Bu Ag Bg intensities 0.07 0.00 0.28 0.52 0.00 0.00 reduc. mass 1.90 0.74 1.06 1.42 1.19 0.85 force const 0.01 0.01 0.02 0.03 0.05 0.05 C1 X 0.00000 0.00000 0.00000 -0.05707 -0.06716 0.00000 C1 Y 0.00000 0.00000 0.00000 0.00909 -0.02529 0.00000 C1 Z 0.04792 -0.06032 -0.01192 0.00000 0.00000 0.11613 C2 X 0.00000 0.00000 0.00000 -0.06094 -0.04635 0.00000 C2 Y 0.00000 0.00000 0.00000 0.00477 0.03654 0.00000 C2 Z 0.06191 -0.08686 -0.05890 0.00000 0.00000 0.06071 C3 X 0.00000 0.00000 0.00000 -0.06227 0.03442 0.00000 C3 Y 0.00000 0.00000 0.00000 0.01186 0.05621 0.00000 C3 Z 0.06496 -0.02279 -0.04833 0.00000 0.00000 -0.08061 C4 X 0.00000 0.00000 0.00000 -0.05716 0.06716 0.00000 C4 Y 0.00000 0.00000 0.00000 0.00913 0.02527 0.00000 C4 Z 0.04792 0.06032 -0.01192 0.00000 0.00000 -0.11613 C5 X 0.00000 0.00000 0.00000 -0.06103 0.04633 0.00000 C5 Y 0.00000 0.00000 0.00000 0.00484 -0.03660 0.00000 C5 Z 0.06191 0.08686 -0.05890 0.00000 0.00000 -0.06071 H6 X 0.00000 0.00000 0.00000 -0.05902 -0.08479 0.00000 H6 Y 0.00000 0.00000 0.00000 0.00069 0.07953 0.00000 H6 Z 0.06284 -0.15948 -0.05221 0.00000 0.00000 0.07579 H7 X 0.00000 0.00000 0.00000 -0.06276 0.05144 0.00000 H7 Y 0.00000 0.00000 0.00000 0.01213 0.10612 0.00000 H7 Z 0.06635 -0.04624 -0.03545 0.00000 0.00000 -0.12218 H8 X 0.00000 0.00000 0.00000 -0.05912 0.08476 0.00000 H8 Y 0.00000 0.00000 0.00000 0.00079 -0.07959 0.00000 H8 Z 0.06284 0.15948 -0.05221 0.00000 0.00000 -0.07579 C9 X 0.00000 0.00000 0.00000 0.02972 0.03017 0.00000 C9 Y 0.00000 0.00000 0.00000 0.02985 0.02335 0.00000 C9 Z -0.00503 0.08706 0.12880 0.00000 0.00000 0.04240 C10 X 0.00000 0.00000 0.00000 0.12792 -0.06957 0.00000 C10 Y 0.00000 0.00000 0.00000 -0.05207 0.10946 0.00000 C10 Z -0.15030 -0.09446 -0.01899 0.00000 0.00000 0.01534 H11 X 0.00000 0.00000 0.00000 0.11294 -0.05235 0.00000 H11 Y 0.00000 0.00000 0.00000 -0.15594 0.22571 0.00000 H11 Z -0.23442 -0.26773 -0.27340 0.00000 0.00000 -0.21745 H12 X 0.00000 0.00000 0.00000 0.04813 0.01457 0.00000 H12 Y 0.00000 0.00000 0.00000 0.12029 -0.05053 0.00000 H12 Z 0.06384 0.23452 0.36502 0.00000 0.00000 0.26928 H13 X 0.00000 0.00000 0.00000 0.23217 -0.18749 0.00000 H13 Y 0.00000 0.00000 0.00000 -0.01777 0.07108 0.00000 H13 Z -0.19029 -0.07773 0.10725 0.00000 0.00000 0.22271 C14 X 0.00000 0.00000 0.00000 0.02965 -0.03018 0.00000 C14 Y 0.00000 0.00000 0.00000 0.02971 -0.02330 0.00000 C14 Z -0.00503 -0.08706 0.12880 0.00000 0.00000 -0.04240 H15 X 0.00000 0.00000 0.00000 0.04806 -0.01460 0.00000 H15 Y 0.00000 0.00000 0.00000 0.12007 0.05055 0.00000 H15 Z 0.06384 -0.23452 0.36502 0.00000 0.00000 -0.26928 C16 X 0.00000 0.00000 0.00000 0.12786 0.06956 0.00000 C16 Y 0.00000 0.00000 0.00000 -0.05228 -0.10936 0.00000 C16 Z -0.15030 0.09446 -0.01899 0.00000 0.00000 -0.01534 H17 X 0.00000 0.00000 0.00000 0.11283 0.05238 0.00000 H17 Y 0.00000 0.00000 0.00000 -0.15634 -0.22556 0.00000 H17 Z -0.23442 0.26773 -0.27340 0.00000 0.00000 0.21745 H18 X 0.00000 0.00000 0.00000 0.23217 0.18754 0.00000 H18 Y 0.00000 0.00000 0.00000 -0.01800 -0.07093 0.00000 H18 Z -0.19029 0.07773 0.10725 0.00000 0.00000 -0.22271 C19 X 0.00000 0.00000 0.00000 -0.06224 -0.03438 0.00000 C19 Y 0.00000 0.00000 0.00000 0.01197 -0.05629 0.00000 C19 Z 0.06496 0.02279 -0.04833 0.00000 0.00000 0.08061 H20 X 0.00000 0.00000 0.00000 -0.06268 -0.05139 0.00000 H20 Y 0.00000 0.00000 0.00000 0.01239 -0.10623 0.00000 H20 Z 0.06635 0.04624 -0.03545 0.00000 0.00000 0.12218 frequencies 407.94 428.74 476.56 489.46 578.33 662.84 symmetries Ag Au Au Bu Ag Bg intensities 0.00 0.08 5.91 2.11 0.00 0.00 reduc. mass 1.17 1.63 1.18 0.90 0.99 0.61 force const 0.11 0.18 0.16 0.13 0.20 0.16 C1 X -0.06305 0.00000 0.00000 0.02224 -0.03695 0.00000 C1 Y 0.06005 0.00000 0.00000 0.03384 -0.07000 0.00000 C1 Z 0.00000 0.00850 0.13356 0.00000 0.00000 0.03064 C2 X -0.07062 0.00000 0.00000 0.04142 -0.01477 0.00000 C2 Y 0.02730 0.00000 0.00000 0.05802 0.01203 0.00000 C2 Z 0.00000 -0.12449 -0.04207 0.00000 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C1 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C2 X 0.00027 0.02367 0.00172 0.00073 0.00167 0.00054 C2 Y -0.01028 -0.02182 0.00122 0.00030 0.00081 0.00071 C2 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C3 X -0.00509 -0.01135 -0.00149 0.00036 -0.00315 -0.00146 C3 Y 0.00530 0.01775 0.00023 0.00011 0.00098 0.00048 C3 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C4 X 0.01394 0.03158 -0.00014 0.00013 0.00037 0.00033 C4 Y 0.02566 0.01051 0.00011 -0.00011 -0.00149 -0.00157 C4 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C5 X 0.00026 -0.02367 0.00172 -0.00073 0.00167 -0.00054 C5 Y -0.01027 0.02182 0.00122 -0.00030 0.00081 -0.00071 C5 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H6 X -0.02811 -0.00738 -0.01625 -0.00440 -0.01657 -0.00634 H6 Y 0.01900 0.01675 -0.01290 -0.00302 -0.01369 -0.00517 H6 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H7 X -0.01115 -0.02250 0.01551 -0.00226 0.03592 0.01764 H7 Y -0.00586 -0.00384 -0.00478 0.00071 -0.01112 -0.00499 H7 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H8 X -0.02811 0.00738 -0.01625 0.00439 -0.01657 0.00632 H8 Y 0.01900 -0.01674 -0.01289 0.00302 -0.01369 0.00515 H8 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C9 X -0.06843 -0.06918 -0.00941 0.00959 -0.05816 -0.05826 C9 Y -0.11600 -0.11088 0.00731 -0.00728 0.00805 0.00810 C9 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C10 X 0.07514 0.07441 -0.02937 0.02938 0.01298 0.01296 C10 Y 0.09582 0.09402 -0.03692 0.03685 0.00951 0.00939 C10 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H11 X 0.05445 0.05400 0.45920 -0.46003 -0.13378 -0.13392 H11 Y -0.19244 -0.18841 -0.06816 0.06796 0.02189 0.02223 H11 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H12 X -0.03372 -0.03430 0.15598 -0.15705 0.63844 0.63958 H12 Y 0.13788 0.14191 -0.03045 0.03052 -0.12962 -0.12964 H12 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H13 X -0.16986 -0.17043 -0.15385 0.15401 0.02723 0.02730 H13 Y 0.03548 0.03333 0.45030 -0.44976 -0.08012 -0.07954 H13 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C14 X -0.06845 0.06916 -0.00941 -0.00959 -0.05816 0.05826 C14 Y -0.11598 0.11090 0.00731 0.00728 0.00805 -0.00810 C14 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H15 X -0.03375 0.03427 0.15597 0.15706 0.63841 -0.63961 H15 Y 0.13780 -0.14199 -0.03042 -0.03054 -0.12954 0.12972 H15 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C16 X 0.07516 -0.07439 -0.02936 -0.02939 0.01297 -0.01296 C16 Y 0.09580 -0.09403 -0.03691 -0.03686 0.00951 -0.00939 C16 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H17 X 0.05445 -0.05400 0.45916 0.46007 -0.13378 0.13392 H17 Y -0.19237 0.18848 -0.06808 -0.06804 0.02187 -0.02225 H17 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H18 X -0.16995 0.17035 -0.15390 -0.15395 0.02723 -0.02729 H18 Y 0.03546 -0.03334 0.45023 0.44983 -0.08011 0.07954 H18 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C19 X -0.00509 0.01135 -0.00149 -0.00036 -0.00315 0.00145 C19 Y 0.00529 -0.01775 0.00023 -0.00011 0.00098 -0.00048 C19 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H20 X -0.01115 0.02249 0.01552 0.00226 0.03595 -0.01760 H20 Y -0.00586 0.00384 -0.00478 -0.00071 -0.01112 0.00498 H20 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 frequencies 3450.94 3454.06 3469.52 3471.79 3553.37 3553.38 symmetries Bu Ag Bu Ag Bu Ag intensities 0.68 0.00 6.99 0.00 0.03 0.00 reduc. mass 0.27 0.27 0.27 0.27 0.27 0.27 force const 1.87 1.90 1.91 1.92 2.00 2.00 C1 X -0.00040 -0.00273 -0.00385 -0.00109 -0.00014 -0.00015 C1 Y -0.00218 -0.00126 -0.00045 0.00232 -0.00032 -0.00033 C1 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C2 X -0.02580 0.02537 0.03768 0.03812 -0.00039 -0.00042 C2 Y -0.01852 0.01872 0.03418 0.03425 -0.00031 -0.00037 C2 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C3 X 0.04734 -0.04737 0.03126 0.03163 -0.00009 0.00001 C3 Y -0.01448 0.01497 -0.01347 -0.01315 0.00008 0.00004 C3 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C4 X -0.00041 0.00273 -0.00385 0.00109 -0.00014 0.00015 C4 Y -0.00218 0.00126 -0.00045 -0.00232 -0.00032 0.00033 C4 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C5 X -0.02580 -0.02537 0.03768 -0.03812 -0.00039 0.00042 C5 Y -0.01852 -0.01872 0.03417 -0.03426 -0.00031 0.00037 C5 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H6 X 0.28198 -0.28134 -0.42853 -0.42929 0.00564 0.00611 H6 Y 0.23723 -0.23764 -0.36436 -0.36441 0.00449 0.00493 H6 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H7 X -0.53234 0.53429 -0.34700 -0.34559 0.00144 -0.00060 H7 Y 0.18142 -0.18248 0.12016 0.11887 -0.00039 0.00020 H7 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H8 X 0.28202 0.28131 -0.42850 0.42931 0.00564 -0.00612 H8 Y 0.23721 0.23766 -0.36426 0.36450 0.00449 -0.00493 H8 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C9 X -0.00429 0.00162 0.00013 -0.00054 -0.00329 0.00330 C9 Y 0.00056 -0.00030 0.00012 -0.00002 0.00060 -0.00058 C9 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C10 X 0.00005 0.00010 -0.00031 0.00043 -0.05120 0.05117 C10 Y -0.00090 -0.00074 0.00102 -0.00069 0.04302 -0.04307 C10 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H11 X 0.00683 0.00155 -0.00206 -0.00058 0.46524 -0.46464 H11 Y -0.00118 -0.00047 0.00060 -0.00026 -0.06497 0.06472 H11 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H12 X 0.04676 -0.01896 0.00110 0.00383 0.03754 -0.03750 H12 Y -0.00807 0.00344 -0.00060 0.00060 -0.00601 0.00602 H12 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H13 X -0.00435 -0.00206 0.00352 -0.00234 0.14624 -0.14651 H13 Y 0.01358 0.00594 -0.01045 0.00783 -0.44610 0.44700 H13 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C14 X -0.00429 -0.00162 0.00013 0.00054 -0.00330 -0.00330 C14 Y 0.00056 0.00030 0.00012 0.00002 0.00060 0.00059 C14 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H15 X 0.04671 0.01898 0.00110 -0.00384 0.03755 0.03749 H15 Y -0.00806 -0.00345 -0.00060 -0.00060 -0.00601 -0.00602 H15 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C16 X 0.00005 -0.00010 -0.00031 -0.00043 -0.05122 -0.05115 C16 Y -0.00090 0.00074 0.00102 0.00068 0.04304 0.04306 C16 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H17 X 0.00685 -0.00155 -0.00206 0.00058 0.46540 0.46449 H17 Y -0.00118 0.00047 0.00060 0.00025 -0.06491 -0.06478 H17 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H18 X -0.00435 0.00206 0.00352 0.00234 0.14636 0.14639 H18 Y 0.01359 -0.00594 -0.01046 -0.00783 -0.44622 -0.44688 H18 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C19 X 0.04735 0.04736 0.03126 -0.03163 -0.00009 -0.00001 C19 Y -0.01447 -0.01497 -0.01346 0.01316 0.00008 -0.00004 C19 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H20 X -0.53244 -0.53418 -0.34701 0.34560 0.00144 0.00060 H20 Y 0.18134 0.18255 0.12010 -0.11894 -0.00039 -0.00020 H20 Z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Thermochemical properties at 1.0000 atm rotational symmetry number: 2 rotational temperatures (K): 0.222036 0.032872 0.028633 vibrational temperatures: mode: 1 2 3 4 5 6 temp. (K): 104.24 162.94 254.49 264.39 385.02 448.99 mode: 7 8 9 10 11 12 temp. (K): 586.93 616.86 685.67 704.22 832.09 953.68 mode: 13 14 15 16 17 18 temp. (K): 967.93 1029.29 1059.20 1168.96 1241.38 1295.33 mode: 19 20 21 22 23 24 temp. (K): 1297.18 1414.83 1414.98 1471.35 1498.33 1544.66 mode: 25 26 27 28 29 30 temp. (K): 1585.08 1594.37 1594.58 1597.56 1732.58 1816.35 mode: 31 32 33 34 35 36 temp. (K): 1850.64 1866.24 1953.16 2011.66 2045.37 2052.01 mode: 37 38 39 40 41 42 temp. (K): 2180.30 2253.38 2266.60 2360.59 2435.63 2504.94 mode: 43 44 45 46 47 48 temp. (K): 2611.48 2611.83 4895.15 4896.86 4952.89 4953.62 mode: 49 50 51 52 53 54 temp. (K): 4965.13 4969.61 4991.86 4995.13 5112.50 5112.52 Thermodynamic properties calculated assuming an ideal gas In the table below, the units for temperature are kelvins, the units for U, H, and G are kcal/mol and the units for Cv and S are cal/(mol K) The zero point energy (ZPE): 111.455 kcal/mol is not included in U, H, or G in the table below T = 298.15 K U Cv S H G --------- --------- --------- --------- --------- trans. 0.889 2.981 40.502 1.481 -10.594 rot. 0.889 2.981 28.143 0.889 -7.502 vib. 3.674 27.388 21.415 3.674 -2.710 elec. 0.000 0.000 0.000 0.000 0.000 total 5.452 33.350 90.060 6.044 -20.807 Total internal energy, Utot (SCFE + ZPE + U): -382.121956 hartrees Total enthalpy, Htot (Utot + pV): -382.121011 hartrees Total Gibbs free energy, Gtot (Htot - T*S): -382.163802 hartrees end of program freq start of program ch Moments from quantum mechanical wavefunction: Dipole Moments (Debye) X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 end of program ch Total cpu seconds user: 2878.890 user+sys: 2960.670 Total elapsed time: 5109 seconds Job dvb_ir completed on puffin at Fri Nov 2 21:55:35 2007 7 cclib-1.1/data/Jaguar/basicJaguar7.0/water_cis.out0000664000175000017500000001640212106006173021637 0ustar noelnoel00000000000000Job water_cis started on puffin at Fri Nov 2 20:33:26 2007 jobid: puffin-0-472b7b80 +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: water_cis Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/water_cis Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 0 multiplicity: 1 number of basis functions.... 7 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z O1 0.0000000000 0.0000000000 0.0000000000 H1 0.0000000000 0.0000000000 0.9900000000 H2 0.9516490790 0.0000000000 -0.2728809823 principal moments of inertia: amu*angstrom^2: 0.63543 1.26004 1.89546 g*cm^2: 1.05515246E-40 2.09233781E-40 3.14749027E-40 rotational constants: cm^(-1): 26.52957683 13.37869448 8.89367270 GHz: 795.33670471 401.08317026 266.62559994 Z-matrix: (angstroms and degrees) O1 H1 O1 r1 H2 O1 r1 H1 a1 Z-variables: (angstroms and degrees) r1 = 0.99 a1 = 106.0 Molecular weight: 18.01 amu Stoichiometry: H2O Molecular Point Group: C2v Point Group used: C1 (symmetry turned off) nuclear repulsion energy....... 8.887006263 hartrees Non-default options chosen: Electronic excitation energies will be calculated by CIS Molecular symmetry not used end of program pre start of program onee smallest eigenvalue of S: 3.639E-01 number of canonical orbitals..... 7 end of program onee start of program hfig initial wavefunction generated automatically from atomic wavefunctions Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... No Symm 7 5 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program scf number of electrons.......... 10 number of alpha electrons.... 5 number of beta electrons..... 5 number of orbitals, total.... 7 number of doubly-occ'd orbs.. 5 number of open shell orbs.... 0 number of occupied orbitals.. 5 number of virtual orbitals... 2 number of hamiltonians....... 1 number of shells............. 1 SCF type: HF i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -74.82220838828 4.1E-02 2.1E-01 etot 2 Y Y 0 N -74.95412462180 1.3E-01 1.5E-02 5.1E-02 etot 3 N Y 0 N -74.96411883574 1.0E-02 2.3E-03 8.1E-03 etot 4 Y Y 0 N -74.96431449624 2.0E-04 6.6E-04 1.3E-03 etot 5 N Y 0 N -74.96432861059 1.4E-05 7.6E-05 1.9E-04 etot 6 Y N 0 N -74.96432878100 1.7E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 8.88700626299 (E) Total one-electron terms..... -121.84017336186 (I) Total two-electron terms..... 37.98883831787 (L) Electronic energy............ -83.85133504399 (E+I) (N) Total energy................. -74.96432878100 (A+L) SCFE: SCF energy: HF -74.96432878100 hartrees iterations: 6 HOMO energy: -0.38821 LUMO energy: 0.57075 Orbital energies: -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 0.57075 0.70859 end of program scf start of program cis Energy convergence criterion: 0.1000E-04 Wavefunction convergence criterion: 0.1000E-01 Entering Diagonalization CI size = 10 Number of initial guesses = 10 Maximum subspace size = 11 Number of roots to find = 5 Diagonalization vectors stored in core The maximum subspace size of 11 has been reached ---------------------------------------- Restarting No expansion vectors left ---------------------------------------- Restarting ---------------------------------------------------------------------------- Excited State 1: 12.2266 eV 101.40 nm orbitals in excitation CI coeff. ------------ --------- 5 => 6 1.00000 Transition dipole moment (debye): X= 0.0000 Y= 0.2689 Z= 0.0000 Tot= 0.2689 Oscillator strength, f= 0.0034 ---------------------------------------------------------------------------- Excited State 2: 14.2466 eV 87.03 nm orbitals in excitation CI coeff. ------------ --------- 5 => 7 -1.00000 Transition dipole moment (debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Oscillator strength, f= 0.0000 ---------------------------------------------------------------------------- Excited State 3: 15.8632 eV 78.16 nm orbitals in excitation CI coeff. ------------ --------- 4 => 6 0.96689 3 => 7 -0.24771 Transition dipole moment (debye): X= -0.8829 Y= 0.0000 Z= -0.6653 Tot= 1.1055 Oscillator strength, f= 0.0735 ---------------------------------------------------------------------------- Excited State 4: 18.1604 eV 68.27 nm orbitals in excitation CI coeff. ------------ --------- 3 => 6 -0.44058 4 => 7 0.89770 Transition dipole moment (debye): X= 0.5153 Y= 0.0000 Z= -0.6838 Tot= 0.8562 Oscillator strength, f= 0.0505 ---------------------------------------------------------------------------- Excited State 5: 21.0594 eV 58.87 nm orbitals in excitation CI coeff. ------------ --------- 3 => 6 0.89675 4 => 7 0.43986 Transition dipole moment (debye): X= 2.3462 Y= 0.0000 Z= -3.1135 Tot= 3.8985 Oscillator strength, f= 1.2138 ---------------------------------------------------------------------------- end of program cis Total cpu seconds user: 2.250 user+sys: 2.600 Total elapsed time: 13 seconds Job water_cis completed on puffin at Fri Nov 2 20:33:39 2007 cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_sp.in0000664000175000017500000024437512106006173020747 0ustar noelnoel00000000000000entry_name: dvb_sp &gen idft=22111 igeopt=-1 basis=sto-3g ip11=2 ip18=2 ip19=2 & &zmat C1 0.2694810000000 -1.4100870000000 0.0000000000000 C2 -1.0647520000000 -0.9207000000000 0.0000000000000 C3 -1.3254340000000 0.4570290000000 0.0000000000000 C4 -0.2694810000000 1.4100870000000 0.0000000000000 C5 1.0647520000000 0.9207000000000 0.0000000000000 H6 -1.9044340000000 -1.6275960000000 0.0000000000000 H7 -2.3647720000000 0.8131670000000 0.0000000000000 H8 1.9044340000000 1.6275960000000 0.0000000000000 C9 -0.6037320000000 2.8699170000000 0.0000000000000 C10 0.2694810000000 3.8919520000000 0.0000000000000 H11 1.3551660000000 3.7420140000000 0.0000000000000 H12 -1.6819040000000 3.0900050000000 0.0000000000000 H13 -0.0740290000000 4.9329690000000 0.0000000000000 C14 0.6037320000000 -2.8699170000000 0.0000000000000 H15 1.6819040000000 -3.0900050000000 0.0000000000000 C16 -0.2694810000000 -3.8919520000000 0.0000000000000 H17 -1.3551660000000 -3.7420140000000 0.0000000000000 H18 0.0740290000000 -4.9329690000000 0.0000000000000 C19 1.3254340000000 -0.4570290000000 0.0000000000000 H20 2.3647720000000 -0.8131670000000 0.0000000000000 & &guess basgss=sto-3g 1 Orbital Energy -10.020287 Occupation 1.000000 Symmetry Bu 0.699296358431819 0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 -0.019172445993467 -0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.018489967598193 0.007721344570902 0.003461310825664 0.002717754123778 0.000000000000000 -0.699296358431819 -0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 0.019172445993467 0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.000332150883117 -0.000331384387205 -0.000332150883117 0.027425620631023 0.006725182160744 0.001005544629484 -0.003947925641290 0.000000000000000 -0.000179079573500 -0.000474427907479 -0.000011189122782 0.000282525404597 0.000000000000000 0.000148250114436 -0.000325291714478 0.000028685522800 -0.027425620631023 -0.006725182160744 0.001005544629484 -0.003947925641290 0.000000000000000 0.000325291714478 0.000179079573500 0.000474427907479 -0.000011189122782 0.000282525404597 0.000000000000000 -0.000148250114436 -0.000028685522800 -0.018489967598193 -0.007721344570902 0.003461310825664 0.002717754123778 0.000000000000000 0.000331384387205 2 Orbital Energy -10.020240 Occupation 1.000000 Symmetry Ag 0.699294231486726 0.031359911908873 0.000006611174825 0.000643379018902 0.000000000000000 -0.019435329338615 -0.006881126524798 -0.004104726646191 0.001661898398357 0.000000000000000 -0.018962191834067 -0.006908174236163 -0.003242775711272 -0.003083246118519 0.000000000000000 0.699294231486726 0.031359911908873 -0.000006611174825 -0.000643379018902 0.000000000000000 -0.019435329338615 -0.006881126524798 0.004104726646191 -0.001661898398357 0.000000000000000 0.000222677232202 0.000218703010378 0.000222677232202 -0.027787768178276 -0.006793008795114 -0.001014189901376 0.003985224443214 0.000000000000000 0.000192880824781 0.000477661391669 0.000010718785185 -0.000289193070965 0.000000000000000 -0.000140417713432 0.000336582085574 -0.000027779958712 -0.027787768178276 -0.006793008795114 0.001014189901376 -0.003985224443214 0.000000000000000 0.000336582085574 0.000192880824781 0.000477661391669 -0.000010718785185 0.000289193070965 0.000000000000000 -0.000140417713432 -0.000027779958712 -0.018962191834067 -0.006908174236163 0.003242775711272 0.003083246118519 0.000000000000000 0.000218703010378 3 Orbital Energy -10.008198 Occupation 1.000000 Symmetry Bu -0.028029021523417 0.004125862683549 0.000777205526386 -0.004129467437289 0.000000000000000 0.007903568227607 0.000448788341521 0.000131227005639 0.000077942606529 0.000000000000000 -0.008570960511730 -0.000526477951809 -0.000128415062470 0.000003583414860 0.000000000000000 0.028029021523417 -0.004125862683549 0.000777205526386 -0.004129467437289 0.000000000000000 -0.007903568227607 -0.000448788341521 0.000131227005639 0.000077942606529 0.000000000000000 0.000058107261901 0.000074654233141 -0.000058107261901 0.699826836311810 0.030783109622726 0.000715323313923 0.001092597121032 0.000000000000000 -0.008003194001206 -0.007608906792321 0.002957164264966 0.003515302954891 0.000000000000000 0.000184885484221 -0.006422885673211 0.000214527740628 -0.699826836311810 -0.030783109622726 0.000715323313923 0.001092597121032 0.000000000000000 0.006422885673211 0.008003194001206 0.007608906792321 0.002957164264966 0.003515302954891 0.000000000000000 -0.000184885484221 -0.000214527740628 0.008570960511730 0.000526477951809 -0.000128415062470 0.000003583414860 0.000000000000000 -0.000074654233141 4 Orbital Energy -10.008197 Occupation 1.000000 Symmetry Ag -0.028230937112290 0.004070677181536 0.000770614507289 -0.004102473637295 0.000000000000000 0.010687027025982 0.000442944683226 0.000209164191745 0.000019873733952 0.000000000000000 0.011304163502127 0.000540366696388 0.000187631637062 0.000067472150761 0.000000000000000 -0.028230937112290 0.004070677181536 -0.000770614507289 0.004102473637295 0.000000000000000 0.010687027025982 0.000442944683226 -0.000209164191745 -0.000019873733952 0.000000000000000 0.000057735740301 -0.000078648660429 0.000057735740301 -0.699744066266892 -0.030764582130033 -0.000712665827709 -0.001102778863027 0.000000000000000 0.007996591500182 0.007607242139858 -0.002957520758827 -0.003513454305385 0.000000000000000 -0.000185181736077 0.006420626433086 -0.000214755640199 -0.699744066266892 -0.030764582130033 0.000712665827709 0.001102778863027 0.000000000000000 0.006420626433086 0.007996591500182 0.007607242139858 0.002957520758827 0.003513454305385 0.000000000000000 -0.000185181736077 -0.000214755640199 0.011304163502127 0.000540366696388 -0.000187631637062 -0.000067472150761 0.000000000000000 -0.000078648660429 5 Orbital Energy -10.006795 Occupation 1.000000 Symmetry Bu -0.027129725049097 0.007780712488325 -0.002250956626468 0.002745588225139 0.000000000000000 -0.628000255239671 -0.030744692946509 -0.000214601561234 -0.002712878873863 0.000000000000000 0.308143098116756 0.019621356040370 0.001169229047171 -0.004181267618690 0.000000000000000 0.027129725049097 -0.007780712488325 -0.002250956626468 0.002745588225139 0.000000000000000 0.628000255239671 0.030744692946509 -0.000214601561234 -0.002712878873863 0.000000000000000 0.005768400748244 -0.002951111107417 -0.005768400748244 0.009872382701043 0.000553585768081 0.000050766019430 0.000042061024446 0.000000000000000 -0.000931086087935 -0.000234098873661 0.000001082473456 0.000123073216766 0.000000000000000 0.000161954438224 -0.000139571766636 -0.000010560372152 -0.009872382701043 -0.000553585768081 0.000050766019430 0.000042061024446 0.000000000000000 0.000139571766636 0.000931086087935 0.000234098873661 0.000001082473456 0.000123073216766 0.000000000000000 -0.000161954438224 0.000010560372152 -0.308143098116756 -0.019621356040370 0.001169229047171 -0.004181267618690 0.000000000000000 0.002951111107417 6 Orbital Energy -10.006793 Occupation 1.000000 Symmetry Ag -0.008369752319488 0.002075444524352 -0.005158415991406 -0.000143416407286 0.000000000000000 -0.612540445985106 -0.030139581324419 0.000019702280470 -0.002693413043140 0.000000000000000 0.338824126917006 0.020670997150796 0.001117596455626 -0.003993324376688 0.000000000000000 -0.008369752319488 0.002075444524352 0.005158415991406 0.000143416407286 0.000000000000000 -0.612540445985106 -0.030139581324419 -0.000019702280470 0.002693413043140 0.000000000000000 0.005653860331030 -0.003147453197995 0.005653860331030 -0.003559168059186 -0.000149030482539 -0.000111212659963 -0.000070885951662 0.000000000000000 0.000491660298784 0.000119135350344 0.000018404338228 -0.000047692743651 0.000000000000000 -0.000163367965433 0.000061055364260 0.000005806353472 -0.003559168059186 -0.000149030482539 0.000111212659963 0.000070885951662 0.000000000000000 0.000061055364260 0.000491660298784 0.000119135350344 -0.000018404338228 0.000047692743651 0.000000000000000 -0.000163367965433 0.000005806353472 0.338824126917006 0.020670997150796 -0.001117596455626 0.003993324376688 0.000000000000000 -0.003147453197995 7 Orbital Energy -10.006096 Occupation 1.000000 Symmetry Bu -0.008759335203341 0.002660846863040 0.004612897272562 0.001976869176717 0.000000000000000 0.309532063389680 0.007713073885217 0.000989002794316 -0.003567290569504 0.000000000000000 0.628694585120580 0.024875613659482 0.000417472137975 0.001447510673117 0.000000000000000 0.008759335203341 -0.002660846863040 0.004612897272562 0.001976869176717 0.000000000000000 -0.309532063389680 -0.007713073885217 0.000989002794316 -0.003567290569504 0.000000000000000 -0.002630626344115 -0.005587939470154 0.002630626344115 0.003897186697763 0.000225159175410 -0.000001871195644 0.000027460364391 0.000000000000000 0.000043007025997 -0.000058813482776 0.000045489091877 0.000028600535141 0.000000000000000 -0.000056704985503 -0.000068394626305 0.000008052749281 -0.003897186697763 -0.000225159175410 -0.000001871195644 0.000027460364391 0.000000000000000 0.000068394626305 -0.000043007025997 0.000058813482776 0.000045489091877 0.000028600535141 0.000000000000000 0.000056704985503 -0.000008052749281 -0.628694585120580 -0.024875613659482 0.000417472137975 0.001447510673117 0.000000000000000 0.005587939470154 8 Orbital Energy -10.005956 Occupation 1.000000 Symmetry Ag -0.027976418148637 0.007241970058168 0.000861135567170 0.003168601075879 0.000000000000000 -0.339105924720806 -0.009165707395403 -0.000749804550171 0.003497719175123 0.000000000000000 -0.612703890488041 -0.023737946921705 0.000011458938470 -0.001690940863298 0.000000000000000 -0.027976418148637 0.007241970058168 -0.000861135567170 -0.003168601075879 0.000000000000000 -0.339105924720806 -0.009165707395403 0.000749804550171 -0.003497719175123 0.000000000000000 0.003082833040769 0.005600319571072 0.003082833040769 -0.014047291411541 -0.000614303001897 0.000003426065346 -0.000169436995525 0.000000000000000 0.001065731706885 0.000278058510596 -0.000040627361079 -0.000165113448179 0.000000000000000 -0.000066185073995 0.000218203873595 0.000010520950984 -0.014047291411541 -0.000614303001897 -0.000003426065346 0.000169436995525 0.000000000000000 0.000218203873595 0.001065731706885 0.000278058510596 0.000040627361079 0.000165113448179 0.000000000000000 -0.000066185073995 0.000010520950984 -0.612703890488041 -0.023737946921705 -0.000011458938470 0.001690940863298 0.000000000000000 0.005600319571072 9 Orbital Energy -9.992184 Occupation 1.000000 Symmetry Bu 0.000175452396352 0.000159629186274 -0.000020767673337 -0.000050682289127 0.000000000000000 0.000790291142990 -0.000014770166210 -0.000008989681420 0.000104883996191 0.000000000000000 -0.000287047184641 0.000001950148730 0.000004323802875 0.000080823140819 0.000000000000000 -0.000175452396352 -0.000159629186274 -0.000020767673337 -0.000050682289127 0.000000000000000 -0.000790291142990 0.000014770166210 -0.000008989681420 0.000104883996191 0.000000000000000 0.000100907874126 0.000011969578509 -0.000100907874126 -0.008892318482711 0.006896024131060 0.002996147604053 0.003452640362928 0.000000000000000 -0.700479813664935 -0.030862946976157 0.000869303320601 0.000945467123216 0.000000000000000 0.006356358034042 -0.000045538659485 0.006374797839124 0.008892318482711 -0.006896024131060 0.002996147604053 0.003452640362928 0.000000000000000 0.000045538659485 0.700479813664935 0.030862946976157 0.000869303320601 0.000945467123216 0.000000000000000 -0.006356358034042 -0.006374797839124 0.000287047184641 -0.000001950148730 0.000004323802875 0.000080823140819 0.000000000000000 -0.000011969578509 10 Orbital Energy -9.992184 Occupation 1.000000 Symmetry Ag 0.000176633376554 0.000158115562093 -0.000022463337563 -0.000049519314421 0.000000000000000 0.000853000704118 -0.000035723420973 -0.000004853404747 0.000088341787691 0.000000000000000 0.000588003876475 -0.000059901986445 -0.000016098939041 -0.000027798484599 0.000000000000000 0.000176633376554 0.000158115562093 0.000022463337563 0.000049519314421 0.000000000000000 0.000853000704118 -0.000035723420973 0.000004853404747 -0.000088341787691 0.000000000000000 0.000101045867802 -0.000017006819309 0.000101045867802 0.008896467762652 -0.006895776315886 -0.002995836154460 -0.003452319110161 0.000000000000000 0.700479545512336 0.030862680075150 -0.000869248482653 -0.000945229229969 0.000000000000000 -0.006356468899928 0.000045208372421 -0.006374819975606 0.008896467762652 -0.006895776315886 0.002995836154460 0.003452319110161 0.000000000000000 0.000045208372421 0.700479545512336 0.030862680075150 0.000869248482653 0.000945229229969 0.000000000000000 -0.006356468899928 -0.006374819975606 0.000588003876475 -0.000059901986445 0.000016098939041 0.000027798484599 0.000000000000000 -0.000017006819309 11 Orbital Energy -0.809552 Occupation 1.000000 Symmetry Ag -0.107830513616144 0.274615578175319 -0.006616183722792 0.040767651689765 0.000000000000000 -0.097627238171640 0.246784495224255 0.045112462744435 0.032622352373472 0.000000000000000 -0.097868346172113 0.246988182541906 0.053511463942551 -0.013240984171955 0.000000000000000 -0.107830513616144 0.274615578175319 0.006616183722792 -0.040767651689765 0.000000000000000 -0.097627238171640 0.246784495224255 -0.045112462744435 -0.032622352373472 0.000000000000000 0.045105056348712 0.044958982311401 0.045105056348712 -0.049682923811013 0.127740818355805 0.013517330224817 -0.028150847875527 0.000000000000000 -0.024625391459459 0.062587904513578 -0.011902582151427 -0.020604098143156 0.000000000000000 0.014063412405730 0.025652923973913 0.010577949040907 -0.049682923811013 0.127740818355805 -0.013517330224817 0.028150847875527 0.000000000000000 0.025652923973913 -0.024625391459459 0.062587904513578 0.011902582151427 0.020604098143156 0.000000000000000 0.014063412405730 0.010577949040907 -0.097868346172113 0.246988182541906 -0.053511463942551 0.013240984171955 0.000000000000000 0.044958982311401 12 Orbital Energy -0.754002 Occupation 1.000000 Symmetry Bu 0.103585747675195 -0.273831539863757 -0.005136084029634 0.032727826165406 0.000000000000000 0.042910397509668 -0.112812449999352 -0.045803333041461 0.045374329892589 0.000000000000000 -0.038899791103194 0.101788687047562 0.025855266529250 0.059763205499074 0.000000000000000 -0.103585747675195 0.273831539863757 -0.005136084029634 0.032727826165406 0.000000000000000 -0.042910397509668 0.112812449999352 -0.045803333041461 0.045374329892589 0.000000000000000 -0.030575451300610 0.026814481019297 0.030575451300610 -0.113846368234770 0.297251478572903 0.034246568710772 -0.007727199571942 0.000000000000000 -0.080716084058417 0.209314455997136 -0.036096889435598 -0.050719952392417 0.000000000000000 0.048491194454098 0.067146142811118 0.043738803556029 0.113846368234770 -0.297251478572903 0.034246568710772 -0.007727199571942 0.000000000000000 -0.067146142811118 0.080716084058417 -0.209314455997136 -0.036096889435598 -0.050719952392417 0.000000000000000 -0.048491194454098 -0.043738803556029 0.038899791103194 -0.101788687047562 0.025855266529250 0.059763205499074 0.000000000000000 -0.026814481019297 13 Orbital Energy -0.717959 Occupation 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-1.644604E-01 0.000000E+00 -1.024749E-01 1.316848E-01 60 0.000000E+00 -1.445902E-01 -5.777790E-34 -9.629650E-35 7.008308E-02 & cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_gopt_b.in0000664000175000017500000000167712106006173021573 0ustar noelnoel00000000000000entry_name: dvb_gopt_b &gen idft=22111 igeopt=1 basis=STO-3G ip11=2 ipvirt=-1 & &zmat C1 0.000000 0.000000 0.000000 C2 0.000000 0.000000 1.391558 C3 1.199912 0.000000 2.091623 C4 2.381427 0.000000 1.405722 C5 2.381427 0.000000 0.014165 H6 -0.949187 0.000000 1.937349 H7 1.193861 0.000000 3.187592 H8 3.330614 0.000000 -0.531626 C9 3.669632 0.000000 2.146185 C10 4.871380 0.000000 1.546808 H11 4.930305 0.000000 0.444834 H12 3.585803 0.000000 3.241279 H13 5.787099 0.000000 2.100305 C14 -1.288205 0.000000 -0.740463 H15 -1.204377 0.000000 -1.835557 C16 -2.489953 0.000000 -0.141086 H17 -2.548878 0.000000 0.960888 H18 -3.405672 0.000000 -0.694583 C19 1.181515 0.000000 -0.685901 H20 1.187566 0.000000 -1.781870 & cclib-1.1/data/Jaguar/basicJaguar7.0/water_lmp2.out0000664000175000017500000001430512106006173021733 0ustar noelnoel00000000000000Job water_lmp2 started on puffin at Fri Nov 2 20:33:47 2007 jobid: puffin-0-472b7b95 +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: water_lmp2 Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/water_lmp2 Dynamic memory assumed available (MB): 757 basis set: 3-21g net molecular charge: 0 multiplicity: 1 number of basis functions.... 13 Input geometry: angstroms atom x y z O1 0.0000000000 0.0000000000 0.0000000000 H1 0.0000000000 0.0000000000 0.9900000000 H2 0.9516490790 0.0000000000 -0.2728809823 principal moments of inertia: amu*angstrom^2: 0.63543 1.26004 1.89546 g*cm^2: 1.05515246E-40 2.09233781E-40 3.14749027E-40 rotational constants: cm^(-1): 26.52957683 13.37869448 8.89367270 GHz: 795.33670471 401.08317026 266.62559994 Z-matrix: (angstroms and degrees) O1 H1 O1 r1 H2 O1 r1 H1 a1 Z-variables: (angstroms and degrees) r1 = 0.99 a1 = 106.0 Molecular weight: 18.01 amu Stoichiometry: H2O Molecular Point Group: C2v Point Group used: C1 (symmetry turned off) nuclear repulsion energy....... 8.887006263 hartrees Non-default options chosen: Post-SCF correlation type: LMP2 LMP2 energy will be computed with 2e frozen core for Li-Ne and 10e frozen core for Na-Ar Molecular symmetry not used end of program pre start of program onee smallest eigenvalue of S: 1.149E-01 number of canonical orbitals..... 13 end of program onee start of program hfig initial wavefunction generated automatically from atomic wavefunctions Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... No Symm 13 5 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom O1 H1 H2 total grid # 1 117 95 95 307 grid # 2 434 226 226 886 end of program grid start of program rwr end of program rwr start of program scf number of electrons.......... 10 number of alpha electrons.... 5 number of beta electrons..... 5 number of orbitals, total.... 13 number of doubly-occ'd orbs.. 5 number of open shell orbs.... 0 number of occupied orbitals.. 5 number of virtual orbitals... 8 number of hamiltonians....... 1 number of shells............. 1 SCF type: HF i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 5 M -75.41375097206 2.6E-02 1.7E-01 etot 2 Y Y 6 M -75.57757846367 1.6E-01 6.4E-03 3.8E-02 etot 3 N Y 2 U -75.58466510897 7.1E-03 1.0E-03 1.2E-02 etot 4 Y Y 6 M -75.58487518745 2.1E-04 3.5E-04 4.4E-03 etot 5 Y Y 6 M -75.58492541151 5.0E-05 1.6E-04 5.0E-04 etot 6 N Y 2 U -75.58496553518 4.0E-05 5.4E-05 1.7E-04 etot 7 Y N 6 M -75.58496727255 1.7E-06 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 8.88700626299 (E) Total one-electron terms..... -122.09715419285 (I) Total two-electron terms..... 37.62518065731 (J) Coulomb.................... 46.56167753088 (K) Exchange................... -8.93649687357 (L) Electronic energy............ -84.47197353554 (E+I) (N) Total energy................. -75.58496727255 (A+L) SCFE: SCF energy: HF -75.58496727255 hartrees iterations: 7 HOMO energy: -0.47734 LUMO energy: 0.25312 Orbital energies: -20.43364 -1.31188 -0.67052 -0.53001 -0.47734 0.25312 0.35137 1.18613 1.25893 1.78264 1.87279 2.02243 3.09166 end of program scf start of program local Localized doubly occupied orbitals orbitals 2 through 5 using Mulliken Atomic Population Localization end of program local start of program lmp2 number of orbitals, total....... 13 number of frozen core orbitals.. 1 number of valence mp2 orbitals.. 4 number of occupied orbitals..... 5 number of virtual orbitals...... 8 number of exchange hamiltonians. 16 Iteration LMP2 Energy Correction Delta C 1 -0.13005743509 2 -0.12110112274 0.00721263669 3 -0.12271296431 0.00278652510 4 -0.12277254253 0.00028532281 5 -0.12277437000 0.00005358363 ----------- LMP2 Converged --------- Hartree-Fock energy..... -75.58496727255 LMP2 Energy Correction.. -0.12277437000 Total LMP2 Energy....... -75.70774164255 end of program lmp2 Total cpu seconds user: 0.830 user+sys: 1.150 Total elapsed time: 7 seconds Job water_lmp2 completed on puffin at Fri Nov 2 20:33:54 2007 cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_sp_b.in0000664000175000017500000024440512106006173021242 0ustar noelnoel00000000000000entry_name: dvb_sp_b &gen idft=22111 igeopt=-1 basis=sto-3g ip1=2 ip11=2 ip18=2 ip19=2 & &zmat C1 0.2694810000000 -1.4100870000000 0.0000000000000 C2 -1.0647520000000 -0.9207000000000 0.0000000000000 C3 -1.3254340000000 0.4570290000000 0.0000000000000 C4 -0.2694810000000 1.4100870000000 0.0000000000000 C5 1.0647520000000 0.9207000000000 0.0000000000000 H6 -1.9044340000000 -1.6275960000000 0.0000000000000 H7 -2.3647720000000 0.8131670000000 0.0000000000000 H8 1.9044340000000 1.6275960000000 0.0000000000000 C9 -0.6037320000000 2.8699170000000 0.0000000000000 C10 0.2694810000000 3.8919520000000 0.0000000000000 H11 1.3551660000000 3.7420140000000 0.0000000000000 H12 -1.6819040000000 3.0900050000000 0.0000000000000 H13 -0.0740290000000 4.9329690000000 0.0000000000000 C14 0.6037320000000 -2.8699170000000 0.0000000000000 H15 1.6819040000000 -3.0900050000000 0.0000000000000 C16 -0.2694810000000 -3.8919520000000 0.0000000000000 H17 -1.3551660000000 -3.7420140000000 0.0000000000000 H18 0.0740290000000 -4.9329690000000 0.0000000000000 C19 1.3254340000000 -0.4570290000000 0.0000000000000 H20 2.3647720000000 -0.8131670000000 0.0000000000000 & &guess basgss=sto-3g 1 Orbital Energy -10.020287 Occupation 1.000000 Symmetry Bu 0.699296358431819 0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 -0.019172445993467 -0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.018489967598193 0.007721344570902 0.003461310825664 0.002717754123778 0.000000000000000 -0.699296358431819 -0.031566608658189 -0.000053984158320 0.000912186432334 0.000000000000000 0.019172445993467 0.007713314947066 -0.004204267676473 0.001232178798161 0.000000000000000 0.000332150883117 -0.000331384387205 -0.000332150883117 0.027425620631023 0.006725182160744 0.001005544629484 -0.003947925641290 0.000000000000000 -0.000179079573500 -0.000474427907479 -0.000011189122782 0.000282525404597 0.000000000000000 0.000148250114436 -0.000325291714478 0.000028685522800 -0.027425620631023 -0.006725182160744 0.001005544629484 -0.003947925641290 0.000000000000000 0.000325291714478 0.000179079573500 0.000474427907479 -0.000011189122782 0.000282525404597 0.000000000000000 -0.000148250114436 -0.000028685522800 -0.018489967598193 -0.007721344570902 0.003461310825664 0.002717754123778 0.000000000000000 0.000331384387205 2 Orbital Energy -10.020240 Occupation 1.000000 Symmetry Ag 0.699294231486726 0.031359911908873 0.000006611174825 0.000643379018902 0.000000000000000 -0.019435329338615 -0.006881126524798 -0.004104726646191 0.001661898398357 0.000000000000000 -0.018962191834067 -0.006908174236163 -0.003242775711272 -0.003083246118519 0.000000000000000 0.699294231486726 0.031359911908873 -0.000006611174825 -0.000643379018902 0.000000000000000 -0.019435329338615 -0.006881126524798 0.004104726646191 -0.001661898398357 0.000000000000000 0.000222677232202 0.000218703010378 0.000222677232202 -0.027787768178276 -0.006793008795114 -0.001014189901376 0.003985224443214 0.000000000000000 0.000192880824781 0.000477661391669 0.000010718785185 -0.000289193070965 0.000000000000000 -0.000140417713432 0.000336582085574 -0.000027779958712 -0.027787768178276 -0.006793008795114 0.001014189901376 -0.003985224443214 0.000000000000000 0.000336582085574 0.000192880824781 0.000477661391669 -0.000010718785185 0.000289193070965 0.000000000000000 -0.000140417713432 -0.000027779958712 -0.018962191834067 -0.006908174236163 0.003242775711272 0.003083246118519 0.000000000000000 0.000218703010378 3 Orbital Energy -10.008198 Occupation 1.000000 Symmetry Bu -0.028029021523417 0.004125862683549 0.000777205526386 -0.004129467437289 0.000000000000000 0.007903568227607 0.000448788341521 0.000131227005639 0.000077942606529 0.000000000000000 -0.008570960511730 -0.000526477951809 -0.000128415062470 0.000003583414860 0.000000000000000 0.028029021523417 -0.004125862683549 0.000777205526386 -0.004129467437289 0.000000000000000 -0.007903568227607 -0.000448788341521 0.000131227005639 0.000077942606529 0.000000000000000 0.000058107261901 0.000074654233141 -0.000058107261901 0.699826836311810 0.030783109622726 0.000715323313923 0.001092597121032 0.000000000000000 -0.008003194001206 -0.007608906792321 0.002957164264966 0.003515302954891 0.000000000000000 0.000184885484221 -0.006422885673211 0.000214527740628 -0.699826836311810 -0.030783109622726 0.000715323313923 0.001092597121032 0.000000000000000 0.006422885673211 0.008003194001206 0.007608906792321 0.002957164264966 0.003515302954891 0.000000000000000 -0.000184885484221 -0.000214527740628 0.008570960511730 0.000526477951809 -0.000128415062470 0.000003583414860 0.000000000000000 -0.000074654233141 4 Orbital Energy -10.008197 Occupation 1.000000 Symmetry Ag -0.028230937112290 0.004070677181536 0.000770614507289 -0.004102473637295 0.000000000000000 0.010687027025982 0.000442944683226 0.000209164191745 0.000019873733952 0.000000000000000 0.011304163502127 0.000540366696388 0.000187631637062 0.000067472150761 0.000000000000000 -0.028230937112290 0.004070677181536 -0.000770614507289 0.004102473637295 0.000000000000000 0.010687027025982 0.000442944683226 -0.000209164191745 -0.000019873733952 0.000000000000000 0.000057735740301 -0.000078648660429 0.000057735740301 -0.699744066266892 -0.030764582130033 -0.000712665827709 -0.001102778863027 0.000000000000000 0.007996591500182 0.007607242139858 -0.002957520758827 -0.003513454305385 0.000000000000000 -0.000185181736077 0.006420626433086 -0.000214755640199 -0.699744066266892 -0.030764582130033 0.000712665827709 0.001102778863027 0.000000000000000 0.006420626433086 0.007996591500182 0.007607242139858 0.002957520758827 0.003513454305385 0.000000000000000 -0.000185181736077 -0.000214755640199 0.011304163502127 0.000540366696388 -0.000187631637062 -0.000067472150761 0.000000000000000 -0.000078648660429 5 Orbital Energy -10.006795 Occupation 1.000000 Symmetry Bu -0.027129725049097 0.007780712488325 -0.002250956626468 0.002745588225139 0.000000000000000 -0.628000255239671 -0.030744692946509 -0.000214601561234 -0.002712878873863 0.000000000000000 0.308143098116756 0.019621356040370 0.001169229047171 -0.004181267618690 0.000000000000000 0.027129725049097 -0.007780712488325 -0.002250956626468 0.002745588225139 0.000000000000000 0.628000255239671 0.030744692946509 -0.000214601561234 -0.002712878873863 0.000000000000000 0.005768400748244 -0.002951111107417 -0.005768400748244 0.009872382701043 0.000553585768081 0.000050766019430 0.000042061024446 0.000000000000000 -0.000931086087935 -0.000234098873661 0.000001082473456 0.000123073216766 0.000000000000000 0.000161954438224 -0.000139571766636 -0.000010560372152 -0.009872382701043 -0.000553585768081 0.000050766019430 0.000042061024446 0.000000000000000 0.000139571766636 0.000931086087935 0.000234098873661 0.000001082473456 0.000123073216766 0.000000000000000 -0.000161954438224 0.000010560372152 -0.308143098116756 -0.019621356040370 0.001169229047171 -0.004181267618690 0.000000000000000 0.002951111107417 6 Orbital Energy -10.006793 Occupation 1.000000 Symmetry Ag -0.008369752319488 0.002075444524352 -0.005158415991406 -0.000143416407286 0.000000000000000 -0.612540445985106 -0.030139581324419 0.000019702280470 -0.002693413043140 0.000000000000000 0.338824126917006 0.020670997150796 0.001117596455626 -0.003993324376688 0.000000000000000 -0.008369752319488 0.002075444524352 0.005158415991406 0.000143416407286 0.000000000000000 -0.612540445985106 -0.030139581324419 -0.000019702280470 0.002693413043140 0.000000000000000 0.005653860331030 -0.003147453197995 0.005653860331030 -0.003559168059186 -0.000149030482539 -0.000111212659963 -0.000070885951662 0.000000000000000 0.000491660298784 0.000119135350344 0.000018404338228 -0.000047692743651 0.000000000000000 -0.000163367965433 0.000061055364260 0.000005806353472 -0.003559168059186 -0.000149030482539 0.000111212659963 0.000070885951662 0.000000000000000 0.000061055364260 0.000491660298784 0.000119135350344 -0.000018404338228 0.000047692743651 0.000000000000000 -0.000163367965433 0.000005806353472 0.338824126917006 0.020670997150796 -0.001117596455626 0.003993324376688 0.000000000000000 -0.003147453197995 7 Orbital Energy -10.006096 Occupation 1.000000 Symmetry Bu -0.008759335203341 0.002660846863040 0.004612897272562 0.001976869176717 0.000000000000000 0.309532063389680 0.007713073885217 0.000989002794316 -0.003567290569504 0.000000000000000 0.628694585120580 0.024875613659482 0.000417472137975 0.001447510673117 0.000000000000000 0.008759335203341 -0.002660846863040 0.004612897272562 0.001976869176717 0.000000000000000 -0.309532063389680 -0.007713073885217 0.000989002794316 -0.003567290569504 0.000000000000000 -0.002630626344115 -0.005587939470154 0.002630626344115 0.003897186697763 0.000225159175410 -0.000001871195644 0.000027460364391 0.000000000000000 0.000043007025997 -0.000058813482776 0.000045489091877 0.000028600535141 0.000000000000000 -0.000056704985503 -0.000068394626305 0.000008052749281 -0.003897186697763 -0.000225159175410 -0.000001871195644 0.000027460364391 0.000000000000000 0.000068394626305 -0.000043007025997 0.000058813482776 0.000045489091877 0.000028600535141 0.000000000000000 0.000056704985503 -0.000008052749281 -0.628694585120580 -0.024875613659482 0.000417472137975 0.001447510673117 0.000000000000000 0.005587939470154 8 Orbital Energy -10.005956 Occupation 1.000000 Symmetry Ag -0.027976418148637 0.007241970058168 0.000861135567170 0.003168601075879 0.000000000000000 -0.339105924720806 -0.009165707395403 -0.000749804550171 0.003497719175123 0.000000000000000 -0.612703890488041 -0.023737946921705 0.000011458938470 -0.001690940863298 0.000000000000000 -0.027976418148637 0.007241970058168 -0.000861135567170 -0.003168601075879 0.000000000000000 -0.339105924720806 -0.009165707395403 0.000749804550171 -0.003497719175123 0.000000000000000 0.003082833040769 0.005600319571072 0.003082833040769 -0.014047291411541 -0.000614303001897 0.000003426065346 -0.000169436995525 0.000000000000000 0.001065731706885 0.000278058510596 -0.000040627361079 -0.000165113448179 0.000000000000000 -0.000066185073995 0.000218203873595 0.000010520950984 -0.014047291411541 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0.000000E+00 6.066890E-02 45 4.737017E-18 0.000000E+00 0.000000E+00 -1.787916E-17 0.000000E+00 46 1.540744E-33 -1.907381E-15 3.214564E-15 -3.081488E-33 -3.803583E-01 47 -6.162976E-33 -1.000405E-15 -1.384815E-15 0.000000E+00 -1.683979E-01 48 5.520055E-17 0.000000E+00 -1.232595E-32 -2.359134E-16 -9.860761E-32 49 7.703720E-34 2.225319E-16 9.468489E-17 -3.851860E-34 -4.112051E-03 50 0.000000E+00 2.501503E-16 -1.647496E-16 0.000000E+00 -2.977492E-02 51 4.073942E-17 1.540744E-33 0.000000E+00 8.922823E-19 0.000000E+00 52 0.000000E+00 -1.019280E-16 4.910580E-16 0.000000E+00 2.853750E-02 53 0.000000E+00 4.910868E-16 -2.319924E-16 0.000000E+00 9.416672E-03 54 -1.787916E-17 0.000000E+00 0.000000E+00 3.116665E-17 0.000000E+00 55 0.000000E+00 6.880327E-16 -1.490407E-15 0.000000E+00 2.790224E-02 56 0.000000E+00 6.259522E-16 1.216428E-16 0.000000E+00 -3.091465E-02 57 -5.222860E-17 0.000000E+00 0.000000E+00 -4.142901E-17 -4.930381E-32 58 0.000000E+00 -2.161563E-17 1.080475E-16 0.000000E+00 -3.513470E-05 59 0.000000E+00 -2.814095E-16 1.309244E-16 0.000000E+00 -4.103444E-05 60 -1.211802E-17 3.851860E-34 7.703720E-34 4.044987E-17 1.540744E-33 41 41 8.951428E-01 42 0.000000E+00 4.468133E-01 43 5.839971E-02 2.311116E-33 4.150851E-01 44 -1.422806E-01 0.000000E+00 -6.510934E-02 1.096104E-01 45 0.000000E+00 -1.346820E-01 0.000000E+00 0.000000E+00 6.332757E-02 46 -1.697354E-01 6.162976E-33 -5.987563E-03 -2.933201E-02 0.000000E+00 47 -4.314030E-01 0.000000E+00 5.115693E-03 2.506087E-02 0.000000E+00 48 1.232595E-32 -2.522548E-01 0.000000E+00 2.465190E-32 4.123065E-02 49 3.513281E-03 1.232595E-32 1.865948E-16 -1.434326E-16 0.000000E+00 50 2.543929E-02 0.000000E+00 -1.764919E-16 -1.245747E-16 0.000000E+00 51 0.000000E+00 4.416457E-02 0.000000E+00 0.000000E+00 1.155195E-02 52 -2.438205E-02 0.000000E+00 -2.732143E-18 -9.459470E-17 0.000000E+00 53 -8.045478E-03 0.000000E+00 9.077684E-17 1.735044E-16 0.000000E+00 54 0.000000E+00 4.437771E-02 6.162976E-33 0.000000E+00 -1.137252E-02 55 6.388656E-03 0.000000E+00 -2.193546E-06 1.620207E-05 0.000000E+00 56 -7.078395E-03 -1.232595E-32 1.620207E-05 -1.196725E-04 -7.703720E-34 57 0.000000E+00 2.906218E-02 0.000000E+00 1.232595E-32 -2.313463E-03 58 -4.103444E-05 0.000000E+00 -2.406971E-16 7.966456E-17 0.000000E+00 59 -4.792485E-05 0.000000E+00 -1.062898E-16 8.768372E-17 0.000000E+00 60 0.000000E+00 -5.172252E-03 0.000000E+00 0.000000E+00 7.981495E-17 46 46 9.482411E-01 47 7.248287E-02 9.651801E-01 48 0.000000E+00 0.000000E+00 4.659373E-01 49 -4.304638E-01 4.016212E-02 0.000000E+00 4.282874E-01 50 2.992357E-02 -1.437867E-01 1.232595E-32 -4.573697E-02 1.033485E-01 51 0.000000E+00 0.000000E+00 -1.500948E-01 0.000000E+00 0.000000E+00 52 -1.648959E-01 7.915467E-02 1.540744E-33 6.298261E-03 4.560503E-02 53 8.888270E-02 -4.081384E-01 0.000000E+00 2.078271E-03 1.504854E-02 54 -6.162976E-33 0.000000E+00 -1.437594E-01 0.000000E+00 0.000000E+00 55 -4.736745E-07 -1.020139E-06 0.000000E+00 -2.620551E-16 1.143590E-16 56 -1.020139E-06 -2.197045E-06 -4.930381E-32 3.860942E-16 -5.928007E-16 57 -3.081488E-33 6.162976E-33 2.147469E-03 0.000000E+00 3.081488E-33 58 9.114606E-17 -3.567503E-16 0.000000E+00 -8.076742E-17 2.501924E-17 59 -5.329199E-16 7.123364E-16 0.000000E+00 -1.837186E-16 -5.451211E-17 60 -1.540744E-33 0.000000E+00 3.232792E-16 7.703720E-34 -1.540744E-33 51 51 6.417566E-02 52 0.000000E+00 1.300601E-01 53 3.851860E-34 -1.003776E-01 4.011353E-01 54 3.945147E-02 0.000000E+00 6.162976E-33 6.219750E-02 55 0.000000E+00 8.343327E-16 -1.981033E-15 -6.162976E-33 9.445279E-01 56 6.162976E-33 -6.607093E-16 7.010629E-16 -1.232595E-32 -2.848661E-02 57 -8.534957E-17 1.540744E-33 0.000000E+00 -2.399251E-16 6.162976E-33 58 0.000000E+00 3.745855E-17 -1.385544E-17 0.000000E+00 -3.996349E-01 59 0.000000E+00 -1.954434E-16 -5.547773E-17 -1.540744E-33 9.099504E-02 60 7.221034E-18 0.000000E+00 0.000000E+00 6.358733E-17 3.081488E-33 56 56 9.336478E-01 57 0.000000E+00 4.458863E-01 58 9.126871E-02 0.000000E+00 3.957223E-01 59 -1.644604E-01 0.000000E+00 -1.024749E-01 1.316848E-01 60 0.000000E+00 -1.445902E-01 -5.777790E-34 -9.629650E-35 7.008308E-02 & cclib-1.1/data/Jaguar/basicJaguar7.0/water_lmp2.in0000664000175000017500000000014612106006173021530 0ustar noelnoel00000000000000&zmat O1 H1 O1 r1 H2 O1 r1 H1 a1 &end &zvar r1=0.99 a1=106.0 &end &gen isymm=0 mp2=3 basis=3-21g &end cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_gopt_b.out0000664000175000017500000016061312106006173021770 0ustar noelnoel00000000000000Job dvb_gopt_b started on puffin at Fri Nov 2 20:30:23 2007 jobid: puffin-0-472b7acd +--------------------------------------------------------------------+ | Jaguar version 7.0, release 207 | | | | Copyright (c) 2007 Schrodinger, LLC. | | All Rights Reserved. | | | | Use of this program should be acknowledged in publications as: | | Jaguar, version 7.0, Schrodinger, LLC, New York, NY, 2007. | +--------------------------------------------------------------------+ start of program pre Job name: dvb_gopt_b Executables used: /home/cclib/bin/jaguar-v70207/bin/Linux-x86 Temporary files : /scratch/cclib/dvb_gopt_b Input file comments: entry_name: dvb_gopt_b Dynamic memory assumed available (MB): 757 basis set: sto-3g net molecular charge: 0 multiplicity: 1 number of basis functions.... 60 no dealiasing set available for atom 1 switch to all-analytic calculation Input geometry: angstroms atom x y z C1 0.0000000000 0.0000000000 0.0000000000 C2 0.0000000000 0.0000000000 1.3915580000 C3 1.1999120000 0.0000000000 2.0916230000 C4 2.3814270000 0.0000000000 1.4057220000 C5 2.3814270000 0.0000000000 0.0141650000 H6 -0.9491870000 0.0000000000 1.9373490000 H7 1.1938610000 0.0000000000 3.1875920000 H8 3.3306140000 0.0000000000 -0.5316260000 C9 3.6696320000 0.0000000000 2.1461850000 C10 4.8713800000 0.0000000000 1.5468080000 H11 4.9303050000 0.0000000000 0.4448340000 H12 3.5858030000 0.0000000000 3.2412790000 H13 5.7870990000 0.0000000000 2.1003050000 C14 -1.2882050000 0.0000000000 -0.7404630000 H15 -1.2043770000 0.0000000000 -1.8355570000 C16 -2.4899530000 0.0000000000 -0.1410860000 H17 -2.5488780000 0.0000000000 0.9608880000 H18 -3.4056720000 0.0000000000 -0.6945830000 C19 1.1815150000 0.0000000000 -0.6859010000 H20 1.1875660000 0.0000000000 -1.7818700000 principal moments of inertia: amu*angstrom^2: 108.01708 693.41270 801.42979 g*cm^2: 1.79366567E-38 1.15143874E-37 1.33080530E-37 rotational constants: cm^(-1): 0.15606447 0.02431111 0.02103444 GHz: 4.67869512 0.72882860 0.63059674 Molecular weight: 130.08 amu Stoichiometry: C10H10 Molecular Point Group: C2h Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: C2h Number of optimization coordinates: 60 Number of independent coordinates: 60 Number of non-redundant coordinates: 54 Number of constrained coordinates: 0 Number of geometric degrees of freedom: 54 Maximum geometric degrees of freedom: 54 " " " " " excluding dummy atoms: 54 Symmetrized geometry: angstroms atom x y z C1 1.1907135000 0.7028610000 0.0000000000 C2 1.1907135000 -0.6886965000 0.0000000000 C3 -0.0091985000 -1.3887620000 0.0000000000 C4 -1.1907135000 -0.7028610000 0.0000000000 C5 -1.1907135000 0.6886965000 0.0000000000 H6 2.1399005000 -1.2344875000 0.0000000000 H7 -0.0031475000 -2.4847310000 0.0000000000 H8 -2.1399005000 1.2344875000 0.0000000000 C9 -2.4789185000 -1.4433240000 0.0000000000 C10 -3.6806665000 -0.8439470000 0.0000000000 H11 -3.7395915000 0.2580270000 0.0000000000 H12 -2.3950900000 -2.5384180000 0.0000000000 H13 -4.5963855000 -1.3974440000 0.0000000000 C14 2.4789185000 1.4433240000 0.0000000000 H15 2.3950900000 2.5384180000 0.0000000000 C16 3.6806665000 0.8439470000 0.0000000000 H17 3.7395915000 -0.2580270000 0.0000000000 H18 4.5963855000 1.3974440000 0.0000000000 C19 0.0091985000 1.3887620000 0.0000000000 H20 0.0031475000 2.4847310000 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.391558 C1 -C14 : 1.485852 C1 -C19 : 1.366176 C2 -C3 : 1.389201 C2 -H6 : 1.094917 C3 -C4 : 1.366176 C3 -H7 : 1.095986 C4 -C5 : 1.391558 C4 -C9 : 1.485852 C5 -H8 : 1.094917 C5 -C19 : 1.389201 C9 -C10 : 1.342926 C9 -H12 : 1.098298 C10 -H11 : 1.103548 C10 -H13 : 1.070000 C14 -H15 : 1.098298 C14 -C16 : 1.342926 C16 -H17 : 1.103548 C16 -H18 : 1.070000 C19 -H20 : 1.095986 bond angles: C14 -C1 -C2 : 119.890382 C19 -C1 -C2 : 120.136309 C19 -C1 -C14 : 119.973309 C3 -C2 -C1 : 120.260599 H6 -C2 -C1 : 119.899286 H6 -C2 -C3 : 119.840114 C4 -C3 -C2 : 119.603091 H7 -C3 -C2 : 119.944265 H7 -C3 -C4 : 120.452644 C5 -C4 -C3 : 120.136309 C9 -C4 -C3 : 119.973309 C9 -C4 -C5 : 119.890382 H8 -C5 -C4 : 119.899286 C19 -C5 -C4 : 120.260599 C19 -C5 -H8 : 119.840114 C10 -C9 -C4 : 123.601694 H12 -C9 -C4 : 115.512976 H12 -C9 -C10 : 120.885330 H11 -C10 -C9 : 119.568742 H13 -C10 -C9 : 122.341640 H13 -C10 -H11 : 118.089618 H15 -C14 -C1 : 115.512976 C16 -C14 -C1 : 123.601694 C16 -C14 -H15 : 120.885330 H17 -C16 -C14 : 119.568742 H18 -C16 -C14 : 122.341640 H18 -C16 -H17 : 118.089618 C5 -C19 -C1 : 119.603091 H20 -C19 -C1 : 120.452644 H20 -C19 -C5 : 119.944265 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 179.999999 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 179.999999 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 179.999999 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 179.999999 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 455.307295701 hartrees Non-default options chosen: SCF calculation type: DFT DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Geometry will be optimized in redundant internal coordinates Include all virtuals in output Non-default print settings: 11= 2 end of program pre start of program onee smallest eigenvalue of S: 1.640E-01 number of canonical orbitals..... 60 end of program onee start of program hfig initial wavefunction generated automatically from atomic wavefunctions Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ag 25 15 Bg 5 3 Au 5 2 Bu 25 15 ------------------------ Orbital occupation/shell 1.000 end of program hfig start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 2430 2430 0 0 0 2430 0 0 grid # 2 756 756 0 0 0 756 0 0 grid # 3 3001 3001 0 0 0 3001 0 0 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 0 0 0 0 0 2430 2430 2430 grid # 2 0 0 0 0 0 756 756 756 grid # 3 0 0 0 0 0 3001 3001 3001 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 2430 2430 2430 2430 24300 grid # 2 756 756 756 756 7560 grid # 3 3001 3001 3001 3001 30010 end of program grid start of program scf number of electrons.......... 70 number of alpha electrons.... 35 number of beta electrons..... 35 number of orbitals, total.... 60 number of doubly-occ'd orbs.. 35 number of open shell orbs.... 0 number of occupied orbitals.. 35 number of virtual orbitals... 25 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.08056303294 2.3E-03 1.4E-01 etot 2 Y Y 0 N -382.26317203836 1.8E-01 1.4E-03 5.6E-02 etot 3 N Y 0 N -382.28905842996 2.6E-02 5.5E-04 1.5E-02 etot 4 Y Y 0 N -382.29381607425 4.8E-03 1.4E-04 5.3E-03 etot 5 Y Y 0 N -382.29432047509 5.0E-04 1.6E-05 4.8E-04 etot 6 N Y 0 N -382.29428757561 -3.3E-05 4.7E-06 1.4E-04 etot 7 N N 0 N -382.29428818504 6.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 455.30729570129 (E) Total one-electron terms..... -1419.05781641159 (I) Total two-electron terms..... 581.45623252526 (J) Coulomb.................... 639.42041079793 (K) Exchange+Correlation....... -57.96417827266 (L) Electronic energy............ -837.60158388633 (E+I) (N) Total energy................. -382.29428818504 (A+L) SCFE: SCF energy: DFT -382.29428818504 hartrees iterations: 7 HOMO energy: -0.15689 LUMO energy: 0.04399 Orbital energies/symmetry label: -10.01928 Bu -10.01921 Ag -10.00739 Bu -10.00734 Ag -10.00565 Ag -10.00564 Bu -10.00555 Bu -10.00544 Ag -9.98951 Bu -9.98950 Ag -0.82800 Ag -0.76367 Bu -0.72059 Ag -0.70927 Bu -0.67032 Bu -0.59494 Ag -0.56530 Ag -0.53402 Bu -0.51555 Ag -0.46364 Ag -0.44625 Bu -0.41367 Bu -0.40272 Bu -0.39708 Ag -0.37824 Bu -0.35388 Bu -0.34849 Ag -0.33892 Au -0.31250 Bu -0.29782 Ag -0.28754 Ag -0.27006 Bg -0.21229 Au -0.20001 Bg -0.15689 Bg 0.04399 Au 0.09116 Au 0.11239 Bg 0.18907 Au 0.29005 Bg 0.33875 Ag 0.33891 Bu 0.37886 Ag 0.38930 Bu 0.41781 Bu 0.42010 Ag 0.43100 Bu 0.46745 Ag 0.48493 Bu 0.50818 Ag 0.55383 Ag 0.57756 Bu 0.59383 Ag 0.62061 Bu 0.64332 Bu 0.66846 Ag 0.68505 Ag 0.73979 Bu 0.82241 Ag 0.84190 Bu end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 5.049334E-02 -5.134421E-04 0.000000E+00 2 C2 7.422121E-03 -2.398011E-02 0.000000E+00 3 C3 3.866743E-02 -2.987566E-02 0.000000E+00 4 C4 -5.049334E-02 5.134421E-04 0.000000E+00 5 C5 -7.422121E-03 2.398011E-02 0.000000E+00 6 H6 -1.074818E-03 -1.452462E-03 0.000000E+00 7 H7 -6.619633E-04 -1.369225E-03 0.000000E+00 8 H8 1.074818E-03 1.452462E-03 0.000000E+00 9 C9 -1.048667E-02 -3.128676E-03 0.000000E+00 10 C10 1.912582E-02 1.367612E-02 0.000000E+00 11 H11 -6.388680E-03 -8.394234E-03 0.000000E+00 12 H12 -1.252607E-03 -1.267263E-03 0.000000E+00 13 H13 -1.952867E-02 -1.038791E-02 0.000000E+00 14 C14 1.048667E-02 3.128676E-03 0.000000E+00 15 H15 1.252607E-03 1.267263E-03 0.000000E+00 16 C16 -1.912582E-02 -1.367612E-02 0.000000E+00 17 H17 6.388680E-03 8.394234E-03 0.000000E+00 18 H18 1.952867E-02 1.038791E-02 0.000000E+00 19 C19 -3.866743E-02 2.987566E-02 0.000000E+00 20 H20 6.619633E-04 1.369225E-03 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program geopt 1 geometry optimization step 1 energy: -382.29428818504 hartrees gradient maximum: 6.3308E-02 . ( 4.5000E-04 ) gradient rms: 1.6992E-02 . ( 3.0000E-04 ) step size: 0.24949 trust radius: 0.30000 displacement maximum: 1.0736E-01 . ( 1.8000E-03 ) displacement rms: 3.2210E-02 . ( 1.2000E-03 ) predicted energy change: -1.6804E-02 geom step: 2.4949E-01 full step: 2.4949E-01 molecular structure not yet converged... center of mass moved by: x: 6.6213E-17 y: -2.7312E-17 z: 0.0000E+00 new geometry: angstroms atom x y z C1 1.2680102671 0.6737898328 0.0000000000 C2 1.1981007319 -0.7488797931 0.0000000000 C3 -0.0480312013 -1.4062804366 0.0000000000 C4 -1.2680102671 -0.6737898328 0.0000000000 C5 -1.1981007319 0.7488797931 0.0000000000 H6 2.1163105899 -1.3448957570 0.0000000000 H7 -0.0769543433 -2.5034319338 0.0000000000 H8 -2.1163105899 1.3448957570 0.0000000000 C9 -2.5774106820 -1.4323147622 0.0000000000 C10 -3.8179186365 -0.9099961830 0.0000000000 H11 -3.9858936358 0.1712590117 0.0000000000 H12 -2.4657018093 -2.5262526689 0.0000000000 H13 -4.7080355275 -1.5445103836 0.0000000000 C14 2.5774106820 1.4323147622 0.0000000000 H15 2.4657018093 2.5262526689 0.0000000000 C16 3.8179186365 0.9099961830 0.0000000000 H17 3.9858936358 -0.1712590117 0.0000000000 H18 4.7080355275 1.5445103836 0.0000000000 C19 0.0480312013 1.4062804366 0.0000000000 H20 0.0769543433 2.5034319338 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.424386 C1 -C14 : 1.513238 C1 -C19 : 1.422987 C2 -C3 : 1.408908 C2 -H6 : 1.094689 C3 -C4 : 1.422987 C3 -H7 : 1.097533 C4 -C5 : 1.424386 C4 -C9 : 1.513238 C5 -H8 : 1.094689 C5 -C19 : 1.408908 C9 -C10 : 1.345985 C9 -H12 : 1.099627 C10 -H11 : 1.094225 C10 -H13 : 1.093122 C14 -H15 : 1.099627 C14 -C16 : 1.345985 C16 -H17 : 1.094225 C16 -H18 : 1.093122 C19 -H20 : 1.097533 bond angles: C14 -C1 -C2 : 122.896595 C19 -C1 -C2 : 118.167895 C19 -C1 -C14 : 118.935510 C3 -C2 -C1 : 120.627256 H6 -C2 -C1 : 120.174630 H6 -C2 -C3 : 119.198114 C4 -C3 -C2 : 121.204848 H7 -C3 -C2 : 119.324106 H7 -C3 -C4 : 119.471046 C5 -C4 -C3 : 118.167895 C9 -C4 -C3 : 118.935510 C9 -C4 -C5 : 122.896595 H8 -C5 -C4 : 120.174630 C19 -C5 -C4 : 120.627256 C19 -C5 -H8 : 119.198114 C10 -C9 -C4 : 127.083007 H12 -C9 -C4 : 114.252740 H12 -C9 -C10 : 118.664254 H11 -C10 -C9 : 121.664051 H13 -C10 -C9 : 121.683437 H13 -C10 -H11 : 116.652512 H15 -C14 -C1 : 114.252740 C16 -C14 -C1 : 127.083007 C16 -C14 -H15 : 118.664254 H17 -C16 -C14 : 121.664051 H18 -C16 -C14 : 121.683437 H18 -C16 -H17 : 116.652512 C5 -C19 -C1 : 121.204848 H20 -C19 -C1 : 119.471046 H20 -C19 -C5 : 119.324106 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000001 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000001 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 444.299690623 hartrees ------------------------------------------------- / end of geometry optimization iteration 1 / ------------------------------------------------- end of program geopt start of program onee smallest eigenvalue of S: 1.834E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 2430 2430 0 0 0 2430 0 0 grid # 2 756 756 0 0 0 756 0 0 grid # 3 3001 3001 0 0 0 3001 0 0 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 0 0 0 0 0 2430 2430 2430 grid # 2 0 0 0 0 0 756 756 756 grid # 3 0 0 0 0 0 3001 3001 3001 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 2430 2430 2430 2430 24300 grid # 2 756 756 756 756 7560 grid # 3 3001 3001 3001 3001 30010 end of program grid start of program scf i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30091209328 5.8E-04 1.3E-02 etot 2 Y Y 0 N -382.30722375404 6.3E-03 2.0E-04 3.1E-03 etot 3 N Y 0 N -382.30759514065 3.7E-04 5.7E-05 1.9E-03 etot 4 Y Y 0 N -382.30768002314 8.5E-05 1.1E-05 2.6E-04 etot 5 N Y 0 N -382.30768046437 4.4E-07 4.3E-06 1.7E-04 etot 6 N N 0 N -382.30768097522 5.1E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 444.29969062258 (E) Total one-electron terms..... -1397.40276818350 (I) Total two-electron terms..... 570.79539658570 (J) Coulomb.................... 628.62174233708 (K) Exchange+Correlation....... -57.82634575138 (L) Electronic energy............ -826.60737159780 (E+I) (N) Total energy................. -382.30768097522 (A+L) SCFE: SCF energy: DFT -382.30768097522 hartrees iterations: 6 HOMO energy: -0.15420 LUMO energy: 0.03865 Orbital energies/symmetry label: -10.02085 Bu -10.02081 Ag -10.00770 Bu -10.00770 Ag -10.00733 Bu -10.00733 Ag -10.00659 Bu -10.00645 Ag -9.99201 Bu -9.99201 Ag -0.80738 Ag -0.75125 Bu -0.71679 Ag -0.69905 Bu -0.66771 Bu -0.58708 Ag -0.55850 Ag -0.53098 Bu -0.51072 Ag -0.45643 Ag -0.43823 Bu -0.41181 Bu -0.39704 Ag -0.39690 Bu -0.37443 Bu -0.35125 Bu -0.34652 Ag -0.32258 Au -0.31056 Bu -0.29293 Ag -0.28734 Ag -0.26116 Bg -0.21177 Au -0.19415 Bg -0.15420 Bg 0.03865 Au 0.08817 Au 0.11030 Bg 0.17948 Au 0.26907 Bg 0.32848 Ag 0.34145 Bu 0.37317 Bu 0.38411 Ag 0.41013 Ag 0.41123 Bu 0.42619 Bu 0.43503 Ag 0.45325 Bu 0.47588 Ag 0.52427 Ag 0.54574 Bu 0.57550 Ag 0.59330 Bu 0.62176 Bu 0.63677 Ag 0.67717 Ag 0.71350 Bu 0.77339 Ag 0.78768 Bu end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 8.688551E-03 2.087388E-03 0.000000E+00 2 C2 -7.776809E-03 2.236792E-03 0.000000E+00 3 C3 4.833405E-03 5.025948E-03 0.000000E+00 4 C4 -8.688551E-03 -2.087388E-03 0.000000E+00 5 C5 7.776809E-03 -2.236792E-03 0.000000E+00 6 H6 2.454881E-03 -7.610028E-04 0.000000E+00 7 H7 -7.350615E-04 -8.912072E-04 0.000000E+00 8 H8 -2.454881E-03 7.610028E-04 0.000000E+00 9 C9 4.324872E-03 3.133224E-03 0.000000E+00 10 C10 7.655987E-03 2.167534E-03 0.000000E+00 11 H11 -1.891309E-03 1.376892E-03 0.000000E+00 12 H12 7.766162E-04 -8.466337E-04 0.000000E+00 13 H13 -1.748388E-03 -1.506466E-03 0.000000E+00 14 C14 -4.324872E-03 -3.133224E-03 0.000000E+00 15 H15 -7.766162E-04 8.466337E-04 0.000000E+00 16 C16 -7.655987E-03 -2.167534E-03 0.000000E+00 17 H17 1.891309E-03 -1.376892E-03 0.000000E+00 18 H18 1.748388E-03 1.506466E-03 0.000000E+00 19 C19 -4.833405E-03 -5.025948E-03 0.000000E+00 20 H20 7.350615E-04 8.912072E-04 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program geopt 2 geometry optimization step 2 energy: -382.30768097522 hartrees energy change: -1.3393E-02 . ( 5.0000E-05 ) gradient maximum: 1.0065E-02 . ( 4.5000E-04 ) gradient rms: 2.7017E-03 . ( 3.0000E-04 ) step size: 0.04896 trust radius: 0.30000 displacement maximum: 2.6059E-02 . ( 1.8000E-03 ) displacement rms: 6.3201E-03 . ( 1.2000E-03 ) predicted energy change: -4.7989E-04 geom step: 4.8956E-02 full step: 4.8956E-02 molecular structure not yet converged... center of mass moved by: x: 1.3144E-16 y: -1.4339E-16 z: 0.0000E+00 new geometry: angstroms atom x y z C1 1.2662089082 0.6742736589 0.0000000000 C2 1.1972937078 -0.7453352320 0.0000000000 C3 -0.0429555344 -1.4028186055 0.0000000000 C4 -1.2662089082 -0.6742736589 0.0000000000 C5 -1.1972937078 0.7453352320 0.0000000000 H6 2.1203447163 -1.3389640693 0.0000000000 H7 -0.0725766989 -2.5010292108 0.0000000000 H8 -2.1203447163 1.3389640693 0.0000000000 C9 -2.5626574783 -1.4276438261 0.0000000000 C10 -3.7979585147 -0.8991158215 0.0000000000 H11 -3.9729157462 0.1826657442 0.0000000000 H12 -2.4498862623 -2.5225623720 0.0000000000 H13 -4.6901441928 -1.5365119474 0.0000000000 C14 2.5626574783 1.4276438261 0.0000000000 H15 2.4498862623 2.5225623720 0.0000000000 C16 3.7979585147 0.8991158215 0.0000000000 H17 3.9729157462 -0.1826657442 0.0000000000 H18 4.6901441928 1.5365119474 0.0000000000 C19 0.0429555344 1.4028186055 0.0000000000 H20 0.0725766989 2.5010292108 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421281 C1 -C14 : 1.499448 C1 -C19 : 1.423772 C2 -C3 : 1.403746 C2 -H6 : 1.097460 C3 -C4 : 1.423772 C3 -H7 : 1.098610 C4 -C5 : 1.421281 C4 -C9 : 1.499448 C5 -H8 : 1.097460 C5 -C19 : 1.403746 C9 -C10 : 1.343618 C9 -H12 : 1.100711 C10 -H11 : 1.095838 C10 -H13 : 1.096480 C14 -H15 : 1.100711 C14 -C16 : 1.343618 C16 -H17 : 1.095838 C16 -H18 : 1.096480 C19 -H20 : 1.098610 bond angles: C14 -C1 -C2 : 122.940253 C19 -C1 -C2 : 117.997918 C19 -C1 -C14 : 119.061828 C3 -C2 -C1 : 120.708299 H6 -C2 -C1 : 119.966465 H6 -C2 -C3 : 119.325237 C4 -C3 -C2 : 121.293783 H7 -C3 -C2 : 119.474064 H7 -C3 -C4 : 119.232153 C5 -C4 -C3 : 117.997918 C9 -C4 -C3 : 119.061828 C9 -C4 -C5 : 122.940253 H8 -C5 -C4 : 119.966465 C19 -C5 -C4 : 120.708299 C19 -C5 -H8 : 119.325237 C10 -C9 -C4 : 126.675165 H12 -C9 -C4 : 114.280552 H12 -C9 -C10 : 119.044284 H11 -C10 -C9 : 122.350770 H13 -C10 -C9 : 121.293357 H13 -C10 -H11 : 116.355873 H15 -C14 -C1 : 114.280552 C16 -C14 -C1 : 126.675165 C16 -C14 -H15 : 119.044284 H17 -C16 -C14 : 122.350770 H18 -C16 -C14 : 121.293357 H18 -C16 -H17 : 116.355873 C5 -C19 -C1 : 121.293783 H20 -C19 -C1 : 119.232153 H20 -C19 -C5 : 119.474064 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000001 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 180.000000 C2 -C1 -C14 -C16 : 0.000001 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 180.000000 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 180.000000 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000000 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000001 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.698868074 hartrees ------------------------------------------------- / end of geometry optimization iteration 2 / ------------------------------------------------- end of program geopt start of program onee smallest eigenvalue of S: 1.819E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 2430 2430 0 0 0 2430 0 0 grid # 2 756 756 0 0 0 756 0 0 grid # 3 3001 3001 0 0 0 3001 0 0 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 0 0 0 0 0 2430 2430 2430 grid # 2 0 0 0 0 0 756 756 756 grid # 3 0 0 0 0 0 3001 3001 3001 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 2430 2430 2430 2430 24300 grid # 2 756 756 756 756 7560 grid # 3 3001 3001 3001 3001 30010 end of program grid start of program scf i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30815573433 6.8E-05 1.3E-03 etot 2 Y Y 0 N -382.30821745212 6.2E-05 3.2E-05 7.7E-04 etot 3 N Y 0 N -382.30821966316 2.2E-06 1.3E-05 7.3E-04 etot 4 N Y 0 N -382.30822556006 5.9E-06 3.2E-06 1.4E-04 etot 5 N N 0 N -382.30822581413 2.5E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.69886807437 (E) Total one-electron terms..... -1400.17587565428 (I) Total two-electron terms..... 572.16878176578 (J) Coulomb.................... 630.00920643114 (K) Exchange+Correlation....... -57.84042466536 (L) Electronic energy............ -828.00709388850 (E+I) (N) Total energy................. -382.30822581413 (A+L) SCFE: SCF energy: DFT -382.30822581413 hartrees iterations: 5 HOMO energy: -0.15317 LUMO energy: 0.03772 Orbital energies/symmetry label: -10.02022 Bu -10.02018 Ag -10.00791 Bu -10.00791 Ag -10.00688 Bu -10.00688 Ag -10.00618 Bu -10.00604 Ag -9.99222 Bu -9.99222 Ag -0.80901 Ag -0.75365 Bu -0.71784 Ag -0.69966 Bu -0.66738 Bu -0.58834 Ag -0.55889 Ag -0.53125 Bu -0.51009 Ag -0.45707 Ag -0.43915 Bu -0.41089 Bu -0.39785 Bu -0.39620 Ag -0.37413 Bu -0.35103 Bu -0.34706 Ag -0.32410 Au -0.31084 Bu -0.29261 Ag -0.28765 Ag -0.26326 Bg -0.21241 Au -0.19488 Bg -0.15317 Bg 0.03772 Au 0.08980 Au 0.11085 Bg 0.18207 Au 0.27183 Bg 0.33180 Ag 0.34081 Bu 0.37860 Bu 0.38140 Ag 0.41090 Ag 0.41139 Bu 0.42626 Bu 0.43834 Ag 0.45245 Bu 0.47739 Ag 0.52570 Ag 0.54561 Bu 0.57592 Ag 0.59802 Bu 0.62447 Bu 0.63938 Ag 0.68210 Ag 0.71754 Bu 0.77868 Ag 0.79313 Bu end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 9.142917E-04 1.357852E-03 0.000000E+00 2 C2 -2.048427E-03 -2.033194E-04 0.000000E+00 3 C3 6.612913E-04 1.540798E-03 0.000000E+00 4 C4 -9.142917E-04 -1.357852E-03 0.000000E+00 5 C5 2.048427E-03 2.033194E-04 0.000000E+00 6 H6 2.652579E-04 1.638367E-04 0.000000E+00 7 H7 -4.549470E-04 -2.521497E-05 0.000000E+00 8 H8 -2.652579E-04 -1.638367E-04 0.000000E+00 9 C9 1.599512E-03 -8.619178E-04 0.000000E+00 10 C10 -1.042427E-04 4.816380E-04 0.000000E+00 11 H11 -6.419310E-04 2.744940E-05 0.000000E+00 12 H12 -2.525088E-04 1.309662E-04 0.000000E+00 13 H13 1.019500E-04 2.827613E-04 0.000000E+00 14 C14 -1.599512E-03 8.619178E-04 0.000000E+00 15 H15 2.525088E-04 -1.309662E-04 0.000000E+00 16 C16 1.042427E-04 -4.816380E-04 0.000000E+00 17 H17 6.419310E-04 -2.744940E-05 0.000000E+00 18 H18 -1.019500E-04 -2.827613E-04 0.000000E+00 19 C19 -6.612913E-04 -1.540798E-03 0.000000E+00 20 H20 4.549470E-04 2.521497E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program geopt 3 geometry optimization step 3 energy: -382.30822581413 hartrees energy change: -5.4484E-04 . ( 5.0000E-05 ) gradient maximum: 1.3837E-03 . ( 4.5000E-04 ) gradient rms: 5.6272E-04 . ( 3.0000E-04 ) step size: 0.01292 trust radius: 0.30000 displacement maximum: 4.5104E-03 . ( 1.8000E-03 ) displacement rms: 1.6681E-03 . ( 1.2000E-03 ) predicted energy change: -2.5485E-05 geom step: 1.2921E-02 full step: 1.2921E-02 molecular structure not yet converged... center of mass moved by: x: -4.9076E-17 y: -7.5108E-17 z: 0.0000E+00 new geometry: angstroms atom x y z C1 1.2666174689 0.6759052529 0.0000000000 C2 1.1955960971 -0.7436171550 0.0000000000 C3 -0.0431349811 -1.4015645081 0.0000000000 C4 -1.2666174689 -0.6759052529 0.0000000000 C5 -1.1955960971 0.7436171550 0.0000000000 H6 2.1195992617 -1.3362568363 0.0000000000 H7 -0.0742329514 -2.4998269134 0.0000000000 H8 -2.1195992617 1.3362568363 0.0000000000 C9 -2.5617170502 -1.4287327179 0.0000000000 C10 -3.7971287734 -0.8982643313 0.0000000000 H11 -3.9755957176 0.1831412819 0.0000000000 H12 -2.4509708865 -2.5236761654 0.0000000000 H13 -4.6892486740 -1.5355737159 0.0000000000 C14 2.5617170502 1.4287327179 0.0000000000 H15 2.4509708865 2.5236761654 0.0000000000 C16 3.7971287734 0.8982643313 0.0000000000 H17 3.9755957176 -0.1831412819 0.0000000000 H18 4.6892486740 1.5355737159 0.0000000000 C19 0.0431349811 1.4015645081 0.0000000000 H20 0.0742329514 2.4998269134 0.0000000000 bond lengths (angstroms): C1 -C2 : 1.421298 C1 -C14 : 1.498009 C1 -C19 : 1.422495 C2 -C3 : 1.402622 C2 -H6 : 1.097727 C3 -C4 : 1.422495 C3 -H7 : 1.098703 C4 -C5 : 1.421298 C4 -C9 : 1.498009 C5 -H8 : 1.097727 C5 -C19 : 1.402622 C9 -C10 : 1.344485 C9 -H12 : 1.100530 C10 -H11 : 1.096033 C10 -H13 : 1.096376 C14 -H15 : 1.100530 C14 -C16 : 1.344485 C16 -H17 : 1.096033 C16 -H18 : 1.096376 C19 -H20 : 1.098703 bond angles: C14 -C1 -C2 : 123.033204 C19 -C1 -C2 : 117.808361 C19 -C1 -C14 : 119.158435 C3 -C2 -C1 : 120.839065 H6 -C2 -C1 : 119.811185 H6 -C2 -C3 : 119.349751 C4 -C3 -C2 : 121.352574 H7 -C3 -C2 : 119.596769 H7 -C3 -C4 : 119.050657 C5 -C4 -C3 : 117.808361 C9 -C4 -C3 : 119.158435 C9 -C4 -C5 : 123.033204 H8 -C5 -C4 : 119.811185 C19 -C5 -C4 : 120.839065 C19 -C5 -H8 : 119.349751 C10 -C9 -C4 : 126.593020 H12 -C9 -C4 : 114.393535 H12 -C9 -C10 : 119.013446 H11 -C10 -C9 : 122.609195 H13 -C10 -C9 : 121.220879 H13 -C10 -H11 : 116.169926 H15 -C14 -C1 : 114.393535 C16 -C14 -C1 : 126.593020 C16 -C14 -H15 : 119.013446 H17 -C16 -C14 : 122.609195 H18 -C16 -C14 : 121.220879 H18 -C16 -H17 : 116.169926 C5 -C19 -C1 : 121.352574 H20 -C19 -C1 : 119.050657 H20 -C19 -C5 : 119.596769 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 179.999999 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 179.999999 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 179.999999 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000001 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.832358600 hartrees ------------------------------------------------- / end of geometry optimization iteration 3 / ------------------------------------------------- end of program geopt start of program onee smallest eigenvalue of S: 1.815E-01 number of canonical orbitals..... 60 end of program onee start of program probe end of program probe start of program grid number of gridpoints: atom C1 C2 C3 C4 C5 H6 H7 H8 grid # 1 2430 2430 0 0 0 2430 0 0 grid # 2 756 756 0 0 0 756 0 0 grid # 3 3001 3001 0 0 0 3001 0 0 number of gridpoints: atom C9 C10 H11 H12 H13 C14 H15 C16 grid # 1 0 0 0 0 0 2430 2430 2430 grid # 2 0 0 0 0 0 756 756 756 grid # 3 0 0 0 0 0 3001 3001 3001 number of gridpoints: atom H17 H18 C19 H20 total grid # 1 2430 2430 2430 2430 24300 grid # 2 756 756 756 756 7560 grid # 3 3001 3001 3001 3001 30010 end of program grid start of program scf i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 0 N -382.30825287339 1.6E-05 2.5E-04 etot 2 N Y 0 N -382.30825640737 3.5E-06 6.6E-06 1.3E-04 etot 3 N Y 0 N -382.30825654678 1.4E-07 2.8E-06 1.4E-04 etot 4 N N 0 N -382.30825683372 2.9E-07 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 445.83235859998 (E) Total one-electron terms..... -1400.43732197222 (I) Total two-electron terms..... 572.29670653852 (J) Coulomb.................... 630.13910162391 (K) Exchange+Correlation....... -57.84239508539 (L) Electronic energy............ -828.14061543370 (E+I) (N) Total energy................. -382.30825683372 (A+L) SCFE: SCF energy: DFT -382.30825683372 hartrees iterations: 4 HOMO energy: -0.15308 LUMO energy: 0.03746 Orbital energies/symmetry label: -10.02023 Bu -10.02018 Ag -10.00808 Bu -10.00808 Ag -10.00678 Bu -10.00678 Ag -10.00607 Bu -10.00593 Ag -9.99229 Bu -9.99229 Ag -0.80940 Ag -0.75387 Bu -0.71785 Ag -0.69970 Bu -0.66744 Bu -0.58863 Ag -0.55886 Ag -0.53160 Bu -0.51014 Ag -0.45733 Ag -0.43927 Bu -0.41060 Bu -0.39791 Bu -0.39602 Ag -0.37393 Bu -0.35110 Bu -0.34727 Ag -0.32441 Au -0.31121 Bu -0.29272 Ag -0.28750 Ag -0.26345 Bg -0.21236 Au -0.19497 Bg -0.15308 Bg 0.03746 Au 0.09024 Au 0.11058 Bg 0.18212 Au 0.27238 Bg 0.33211 Ag 0.34074 Bu 0.37916 Bu 0.38141 Ag 0.41083 Ag 0.41176 Bu 0.42663 Bu 0.43934 Ag 0.45256 Bu 0.47799 Ag 0.52616 Ag 0.54566 Bu 0.57580 Ag 0.59911 Bu 0.62470 Bu 0.63948 Ag 0.68238 Ag 0.71700 Bu 0.77926 Ag 0.79420 Bu end of program scf start of program cutabab2 end of program cutabab2 start of program der1a end of program der1a start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 C1 3.111929E-04 1.337543E-04 0.000000E+00 2 C2 -7.619828E-05 -2.451132E-04 0.000000E+00 3 C3 3.525068E-04 4.221466E-05 0.000000E+00 4 C4 -3.111929E-04 -1.337543E-04 0.000000E+00 5 C5 7.619828E-05 2.451132E-04 0.000000E+00 6 H6 -8.199119E-06 7.355853E-05 0.000000E+00 7 H7 -2.019631E-05 1.422362E-05 0.000000E+00 8 H8 8.199119E-06 -7.355853E-05 0.000000E+00 9 C9 -5.840800E-05 -2.026383E-05 0.000000E+00 10 C10 1.962628E-04 -1.277127E-04 0.000000E+00 11 H11 -9.668360E-05 -5.248598E-05 0.000000E+00 12 H12 -1.556318E-04 2.957470E-05 0.000000E+00 13 H13 3.581702E-05 9.175065E-05 0.000000E+00 14 C14 5.840800E-05 2.026383E-05 0.000000E+00 15 H15 1.556318E-04 -2.957470E-05 0.000000E+00 16 C16 -1.962628E-04 1.277127E-04 0.000000E+00 17 H17 9.668360E-05 5.248598E-05 0.000000E+00 18 H18 -3.581702E-05 -9.175065E-05 0.000000E+00 19 C19 -3.525068E-04 -4.221466E-05 0.000000E+00 20 H20 2.019631E-05 -1.422362E-05 0.000000E+00 ------------- ------------- ------------- ------------- total 0.000000E+00 0.000000E+00 0.000000E+00 end of program der1b start of program geopt 4 geometry optimization step 4 energy: -382.30825683372 hartrees energy change: -3.1020E-05 * ( 5.0000E-05 ) gradient maximum: 3.2628E-04 * ( 4.5000E-04 ) gradient rms: 1.2439E-04 * ( 3.0000E-04 ) step size: 0.00255 trust radius: 0.30000 displacement maximum: 1.0119E-03 * ( 1.8000E-03 ) displacement rms: 3.2951E-04 * ( 1.2000E-03 ) predicted energy change: -1.0536E-06 geom step: 2.5524E-03 full step: 2.5524E-03 ******************************************************** ** Geometry optimization complete ** ******************************************************** center of mass moved by: x: 0.0000E+00 y: 0.0000E+00 z: 0.0000E+00 final geometry: angstroms atom x y z C1 1.2666174689 0.6759052529 0.0000000000 C2 1.1955960971 -0.7436171550 0.0000000000 C3 -0.0431349811 -1.4015645081 0.0000000000 C4 -1.2666174689 -0.6759052529 0.0000000000 C5 -1.1955960971 0.7436171550 0.0000000000 H6 2.1195992617 -1.3362568363 0.0000000000 H7 -0.0742329514 -2.4998269134 0.0000000000 H8 -2.1195992617 1.3362568363 0.0000000000 C9 -2.5617170502 -1.4287327179 0.0000000000 C10 -3.7971287734 -0.8982643313 0.0000000000 H11 -3.9755957176 0.1831412819 0.0000000000 H12 -2.4509708865 -2.5236761654 0.0000000000 H13 -4.6892486740 -1.5355737159 0.0000000000 C14 2.5617170502 1.4287327179 0.0000000000 H15 2.4509708865 2.5236761654 0.0000000000 C16 3.7971287734 0.8982643313 0.0000000000 H17 3.9755957176 -0.1831412819 0.0000000000 H18 4.6892486740 1.5355737159 0.0000000000 C19 0.0431349811 1.4015645081 0.0000000000 H20 0.0742329514 2.4998269134 0.0000000000 principal moments of inertia: amu*angstrom^2: 109.27253 738.06191 847.33444 g*cm^2: 1.81451286E-38 1.22558049E-37 1.40703177E-37 rotational constants: cm^(-1): 0.15427142 0.02284040 0.01989489 GHz: 4.62494094 0.68473796 0.59643392 bond lengths (angstroms): C1 -C2 : 1.421298 C1 -C14 : 1.498009 C1 -C19 : 1.422495 C2 -C3 : 1.402622 C2 -H6 : 1.097727 C3 -C4 : 1.422495 C3 -H7 : 1.098703 C4 -C5 : 1.421298 C4 -C9 : 1.498009 C5 -H8 : 1.097727 C5 -C19 : 1.402622 C9 -C10 : 1.344485 C9 -H12 : 1.100530 C10 -H11 : 1.096033 C10 -H13 : 1.096376 C14 -H15 : 1.100530 C14 -C16 : 1.344485 C16 -H17 : 1.096033 C16 -H18 : 1.096376 C19 -H20 : 1.098703 bond angles: C14 -C1 -C2 : 123.033204 C19 -C1 -C2 : 117.808361 C19 -C1 -C14 : 119.158435 C3 -C2 -C1 : 120.839065 H6 -C2 -C1 : 119.811185 H6 -C2 -C3 : 119.349751 C4 -C3 -C2 : 121.352574 H7 -C3 -C2 : 119.596769 H7 -C3 -C4 : 119.050657 C5 -C4 -C3 : 117.808361 C9 -C4 -C3 : 119.158435 C9 -C4 -C5 : 123.033204 H8 -C5 -C4 : 119.811185 C19 -C5 -C4 : 120.839065 C19 -C5 -H8 : 119.349751 C10 -C9 -C4 : 126.593020 H12 -C9 -C4 : 114.393535 H12 -C9 -C10 : 119.013446 H11 -C10 -C9 : 122.609195 H13 -C10 -C9 : 121.220879 H13 -C10 -H11 : 116.169926 H15 -C14 -C1 : 114.393535 C16 -C14 -C1 : 126.593020 C16 -C14 -H15 : 119.013446 H17 -C16 -C14 : 122.609195 H18 -C16 -C14 : 121.220879 H18 -C16 -H17 : 116.169926 C5 -C19 -C1 : 121.352574 H20 -C19 -C1 : 119.050657 H20 -C19 -C5 : 119.596769 torsional angles: C1 -C2 -C3 -C4 : 0.000000 C1 -C2 -C3 -H7 : 180.000000 C1 -C14 -C16 -H17 : 0.000000 C1 -C14 -C16 -H18 : 180.000000 C1 -C19 -C5 -C4 : 0.000000 C1 -C19 -C5 -H8 : 180.000000 C2 -C1 -C14 -H15 : 179.999999 C2 -C1 -C14 -C16 : 0.000000 C2 -C1 -C19 -C5 : 0.000000 C2 -C1 -C19 -H20 : 180.000000 C2 -C3 -C4 -C5 : 0.000000 C2 -C3 -C4 -C9 : 180.000000 C3 -C2 -C1 -C14 : 180.000000 C3 -C2 -C1 -C19 : 0.000000 C3 -C4 -C5 -H8 : 180.000000 C3 -C4 -C5 -C19 : 0.000000 C3 -C4 -C9 -C10 : 180.000000 C3 -C4 -C9 -H12 : 0.000000 C4 -C3 -C2 -H6 : 179.999999 C4 -C5 -C19 -H20 : 180.000000 C4 -C9 -C10 -H11 : 0.000000 C4 -C9 -C10 -H13 : 180.000000 C5 -C4 -C3 -H7 : 180.000000 C5 -C4 -C9 -C10 : 0.000000 C5 -C4 -C9 -H12 : 179.999999 C5 -C19 -C1 -C14 : 180.000000 H6 -C2 -C1 -C14 : 0.000000 H6 -C2 -C1 -C19 : 180.000000 H6 -C2 -C3 -H7 : 0.000001 H7 -C3 -C4 -C9 : 0.000000 H8 -C5 -C4 -C9 : 0.000000 H8 -C5 -C19 -H20 : 0.000000 C9 -C4 -C5 -C19 : 180.000000 H11 -C10 -C9 -H12 : 180.000000 H12 -C9 -C10 -H13 : 0.000000 C14 -C1 -C19 -H20 : 0.000000 H15 -C14 -C1 -C19 : 0.000000 H15 -C14 -C16 -H17 : 180.000000 H15 -C14 -C16 -H18 : 0.000000 C16 -C14 -C1 -C19 : 180.000000 nuclear repulsion energy....... 445.832358600 hartrees ------------------------------------------------- / end of geometry optimization iteration 4 / ------------------------------------------------- end of program geopt Total cpu seconds user: 107.260 user+sys: 111.070 Total elapsed time: 243 seconds Job dvb_gopt_b completed on puffin at Fri Nov 2 20:34:26 2007 7 cclib-1.1/data/Jaguar/basicJaguar7.0/dvb_gopt.in0000664000175000017500000000237412106006173021265 0ustar noelnoel00000000000000entry_name: dvb_gopt &gen idft=22111 igeopt=1 basis=STO-3G ip11=2 & &zmat C1 0.2694810000000 -1.4100870000000 0.0000000000000 C2 -1.0647520000000 -0.9207000000000 0.0000000000000 C3 -1.3254340000000 0.4570290000000 0.0000000000000 C4 -0.2694810000000 1.4100870000000 0.0000000000000 C5 1.0647520000000 0.9207000000000 0.0000000000000 H6 -1.9044340000000 -1.6275960000000 0.0000000000000 H7 -2.3647720000000 0.8131670000000 0.0000000000000 H8 1.9044340000000 1.6275960000000 0.0000000000000 C9 -0.6037320000000 2.8699170000000 0.0000000000000 C10 0.2694810000000 3.8919520000000 0.0000000000000 H11 1.3551660000000 3.7420140000000 0.0000000000000 H12 -1.6819040000000 3.0900050000000 0.0000000000000 H13 -0.0740290000000 4.9329690000000 0.0000000000000 C14 0.6037320000000 -2.8699170000000 0.0000000000000 H15 1.6819040000000 -3.0900050000000 0.0000000000000 C16 -0.2694810000000 -3.8919520000000 0.0000000000000 H17 -1.3551660000000 -3.7420140000000 0.0000000000000 H18 0.0740290000000 -4.9329690000000 0.0000000000000 C19 1.3254340000000 -0.4570290000000 0.0000000000000 H20 2.3647720000000 -0.8131670000000 0.0000000000000 & cclib-1.1/data/GAMESS/0000775000175000017500000000000012106006317014231 5ustar noelnoel00000000000000cclib-1.1/data/GAMESS/basicGAMESS2010/0000775000175000017500000000000012106006317016515 5ustar noelnoel00000000000000cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_sp.log0000664000175000017500000033472412106006156020513 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host venus under operating system Linux at Mi 6. Apr 17:17:13 CEST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Dateisystem 1Kâ€Blöcke Benutzt Verfügbar Ben% Eingehängt auf /dev/sda4 40313996 17929712 20336400 47% / cp dvb_sp.inp /home/xaverw/rechnungen/scratch/dvb_sp.F05 unset echo setenv ERICFMT /home/xaverw/programme/gamess/ericfmt.dat setenv MCPPATH /home/xaverw/programme/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP ~xaverw/rechnungen/scratch/dvb_sp.efp setenv GAMMA ~xaverw/rechnungen/scratch/dvb_sp.gamma setenv TRAJECT ~xaverw/rechnungen/scratch/dvb_sp.trj setenv RESTART ~xaverw/rechnungen/scratch/dvb_sp.rst setenv INPUT /home/xaverw/rechnungen/scratch/dvb_sp.F05 setenv PUNCH ~xaverw/rechnungen/scratch/dvb_sp.dat setenv AOINTS /home/xaverw/rechnungen/scratch/dvb_sp.F08 setenv MOINTS /home/xaverw/rechnungen/scratch/dvb_sp.F09 setenv DICTNRY /home/xaverw/rechnungen/scratch/dvb_sp.F10 setenv DRTFILE /home/xaverw/rechnungen/scratch/dvb_sp.F11 setenv CIVECTR /home/xaverw/rechnungen/scratch/dvb_sp.F12 setenv CASINTS /home/xaverw/rechnungen/scratch/dvb_sp.F13 setenv CIINTS /home/xaverw/rechnungen/scratch/dvb_sp.F14 setenv WORK15 /home/xaverw/rechnungen/scratch/dvb_sp.F15 setenv WORK16 /home/xaverw/rechnungen/scratch/dvb_sp.F16 setenv CSFSAVE /home/xaverw/rechnungen/scratch/dvb_sp.F17 setenv FOCKDER /home/xaverw/rechnungen/scratch/dvb_sp.F18 setenv WORK19 /home/xaverw/rechnungen/scratch/dvb_sp.F19 setenv DASORT /home/xaverw/rechnungen/scratch/dvb_sp.F20 setenv DFTINTS /home/xaverw/rechnungen/scratch/dvb_sp.F21 setenv DFTGRID /home/xaverw/rechnungen/scratch/dvb_sp.F22 setenv JKFILE /home/xaverw/rechnungen/scratch/dvb_sp.F23 setenv ORDINT /home/xaverw/rechnungen/scratch/dvb_sp.F24 setenv EFPIND /home/xaverw/rechnungen/scratch/dvb_sp.F25 setenv PCMDATA /home/xaverw/rechnungen/scratch/dvb_sp.F26 setenv PCMINTS /home/xaverw/rechnungen/scratch/dvb_sp.F27 setenv SVPWRK1 /home/xaverw/rechnungen/scratch/dvb_sp.F26 setenv SVPWRK2 /home/xaverw/rechnungen/scratch/dvb_sp.F27 setenv COSCAV /home/xaverw/rechnungen/scratch/dvb_sp.F26 setenv COSDATA ~xaverw/rechnungen/scratch/dvb_sp.cosmo setenv COSPOT ~xaverw/rechnungen/scratch/dvb_sp.pot setenv MLTPL /home/xaverw/rechnungen/scratch/dvb_sp.F28 setenv MLTPLT /home/xaverw/rechnungen/scratch/dvb_sp.F29 setenv DAFL30 /home/xaverw/rechnungen/scratch/dvb_sp.F30 setenv SOINTX /home/xaverw/rechnungen/scratch/dvb_sp.F31 setenv SOINTY /home/xaverw/rechnungen/scratch/dvb_sp.F32 setenv SOINTZ /home/xaverw/rechnungen/scratch/dvb_sp.F33 setenv SORESC /home/xaverw/rechnungen/scratch/dvb_sp.F34 setenv GCILIST /home/xaverw/rechnungen/scratch/dvb_sp.F37 setenv HESSIAN /home/xaverw/rechnungen/scratch/dvb_sp.F38 setenv QMMMTEI /home/xaverw/rechnungen/scratch/dvb_sp.F39 setenv SOCCDAT /home/xaverw/rechnungen/scratch/dvb_sp.F40 setenv AABB41 /home/xaverw/rechnungen/scratch/dvb_sp.F41 setenv BBAA42 /home/xaverw/rechnungen/scratch/dvb_sp.F42 setenv BBBB43 /home/xaverw/rechnungen/scratch/dvb_sp.F43 setenv MCQD50 /home/xaverw/rechnungen/scratch/dvb_sp.F50 setenv MCQD51 /home/xaverw/rechnungen/scratch/dvb_sp.F51 setenv MCQD52 /home/xaverw/rechnungen/scratch/dvb_sp.F52 setenv MCQD53 /home/xaverw/rechnungen/scratch/dvb_sp.F53 setenv MCQD54 /home/xaverw/rechnungen/scratch/dvb_sp.F54 setenv MCQD55 /home/xaverw/rechnungen/scratch/dvb_sp.F55 setenv MCQD56 /home/xaverw/rechnungen/scratch/dvb_sp.F56 setenv MCQD57 /home/xaverw/rechnungen/scratch/dvb_sp.F57 setenv MCQD58 /home/xaverw/rechnungen/scratch/dvb_sp.F58 setenv MCQD59 /home/xaverw/rechnungen/scratch/dvb_sp.F59 setenv MCQD60 /home/xaverw/rechnungen/scratch/dvb_sp.F60 setenv MCQD61 /home/xaverw/rechnungen/scratch/dvb_sp.F61 setenv MCQD62 /home/xaverw/rechnungen/scratch/dvb_sp.F62 setenv MCQD63 /home/xaverw/rechnungen/scratch/dvb_sp.F63 setenv MCQD64 /home/xaverw/rechnungen/scratch/dvb_sp.F64 setenv NMRINT1 /home/xaverw/rechnungen/scratch/dvb_sp.F61 setenv NMRINT2 /home/xaverw/rechnungen/scratch/dvb_sp.F62 setenv NMRINT3 /home/xaverw/rechnungen/scratch/dvb_sp.F63 setenv NMRINT4 /home/xaverw/rechnungen/scratch/dvb_sp.F64 setenv NMRINT5 /home/xaverw/rechnungen/scratch/dvb_sp.F65 setenv NMRINT6 /home/xaverw/rechnungen/scratch/dvb_sp.F66 setenv DCPHFH2 /home/xaverw/rechnungen/scratch/dvb_sp.F67 setenv DCPHF21 /home/xaverw/rechnungen/scratch/dvb_sp.F68 setenv ELNUINT /home/xaverw/rechnungen/scratch/dvb_sp.F67 setenv NUNUINT /home/xaverw/rechnungen/scratch/dvb_sp.F68 setenv GVVPT /home/xaverw/rechnungen/scratch/dvb_sp.F69 setenv NUMOIN /home/xaverw/rechnungen/scratch/dvb_sp.F69 setenv NUMOCAS /home/xaverw/rechnungen/scratch/dvb_sp.F70 setenv NUELMO /home/xaverw/rechnungen/scratch/dvb_sp.F71 setenv NUELCAS /home/xaverw/rechnungen/scratch/dvb_sp.F72 setenv RIVMAT /home/xaverw/rechnungen/scratch/dvb_sp.F51 setenv RIT2A /home/xaverw/rechnungen/scratch/dvb_sp.F52 setenv RIT3A /home/xaverw/rechnungen/scratch/dvb_sp.F53 setenv RIT2B /home/xaverw/rechnungen/scratch/dvb_sp.F54 setenv RIT3B /home/xaverw/rechnungen/scratch/dvb_sp.F55 setenv GMCREF /home/xaverw/rechnungen/scratch/dvb_sp.F70 setenv GMCO2R /home/xaverw/rechnungen/scratch/dvb_sp.F71 setenv GMCROC /home/xaverw/rechnungen/scratch/dvb_sp.F72 setenv GMCOOC /home/xaverw/rechnungen/scratch/dvb_sp.F73 setenv GMCCC0 /home/xaverw/rechnungen/scratch/dvb_sp.F74 setenv GMCHMA /home/xaverw/rechnungen/scratch/dvb_sp.F75 setenv GMCEI1 /home/xaverw/rechnungen/scratch/dvb_sp.F76 setenv GMCEI2 /home/xaverw/rechnungen/scratch/dvb_sp.F77 setenv GMCEOB /home/xaverw/rechnungen/scratch/dvb_sp.F78 setenv GMCEDT /home/xaverw/rechnungen/scratch/dvb_sp.F79 setenv GMCERF /home/xaverw/rechnungen/scratch/dvb_sp.F80 setenv GMCHCR /home/xaverw/rechnungen/scratch/dvb_sp.F81 setenv GMCGJK /home/xaverw/rechnungen/scratch/dvb_sp.F82 setenv GMCGAI /home/xaverw/rechnungen/scratch/dvb_sp.F83 setenv GMCGEO /home/xaverw/rechnungen/scratch/dvb_sp.F84 setenv GMCTE1 /home/xaverw/rechnungen/scratch/dvb_sp.F85 setenv GMCTE2 /home/xaverw/rechnungen/scratch/dvb_sp.F86 setenv GMCHEF /home/xaverw/rechnungen/scratch/dvb_sp.F87 setenv GMCMOL /home/xaverw/rechnungen/scratch/dvb_sp.F88 setenv GMCMOS /home/xaverw/rechnungen/scratch/dvb_sp.F89 setenv GMCWGT /home/xaverw/rechnungen/scratch/dvb_sp.F90 setenv GMCRM2 /home/xaverw/rechnungen/scratch/dvb_sp.F91 setenv GMCRM1 /home/xaverw/rechnungen/scratch/dvb_sp.F92 setenv GMCR00 /home/xaverw/rechnungen/scratch/dvb_sp.F93 setenv GMCRP1 /home/xaverw/rechnungen/scratch/dvb_sp.F94 setenv GMCRP2 /home/xaverw/rechnungen/scratch/dvb_sp.F95 setenv GMCVEF /home/xaverw/rechnungen/scratch/dvb_sp.F96 setenv GMCDIN /home/xaverw/rechnungen/scratch/dvb_sp.F97 setenv GMC2SZ /home/xaverw/rechnungen/scratch/dvb_sp.F98 setenv GMCCCS /home/xaverw/rechnungen/scratch/dvb_sp.F99 unset echo /home/xaverw/programme/gamess/ddikick.x /home/xaverw/programme/gamess/gamess.01.x dvb_sp -ddi 1 1 venus -scr /home/xaverw/rechnungen/scratch Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/xaverw/programme/gamess/gamess.01.x dvb_sp ****************************************************** * GAMESS VERSION = 1 OCT 2010 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Wed Apr 6 17:17:13 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=Energy $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene restricted single point calc INPUT CARD>Cnh 2 INPUT CARD> INPUT CARD>C 6.000000 -3.881780 0.364193 0.000000 INPUT CARD>C 6.000000 2.882128 0.534508 0.000000 INPUT CARD>C 6.000000 1.414167 0.236806 0.000000 INPUT CARD>C 6.000000 0.489011 1.316751 0.000000 INPUT CARD>C 6.000000 -0.894476 1.086798 0.000000 INPUT CARD>H 1.000000 -4.931923 0.048154 0.000000 INPUT CARD>H 1.000000 -3.701442 1.445229 0.000000 INPUT CARD>H 1.000000 3.132893 1.606558 0.000000 INPUT CARD>H 1.000000 0.868635 2.347802 0.000000 INPUT CARD>H 1.000000 -1.586939 1.937642 0.000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene restricted single point calc THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 7.3355005446 -0.6882249766 0.0000000000 C 6.0 -7.3355005446 0.6882249766 0.0000000000 C 6.0 -5.4464321815 -1.0100736582 0.0000000000 C 6.0 5.4464321815 1.0100736582 0.0000000000 C 6.0 -2.6723881309 -0.4474984522 0.0000000000 C 6.0 2.6723881309 0.4474984522 0.0000000000 C 6.0 -0.9240967950 -2.4882985841 0.0000000000 C 6.0 0.9240967950 2.4882985841 0.0000000000 C 6.0 1.6903145426 -2.0537504240 0.0000000000 C 6.0 -1.6903145426 2.0537504240 0.0000000000 H 1.0 9.3199830625 -0.0909978652 0.0000000000 H 1.0 -9.3199830625 0.0909978652 0.0000000000 H 1.0 6.9947111394 -2.7310867995 0.0000000000 H 1.0 -6.9947111394 2.7310867995 0.0000000000 H 1.0 -5.9203093189 -3.0359544034 0.0000000000 H 1.0 5.9203093189 3.0359544034 0.0000000000 H 1.0 -1.6414821333 -4.4367024534 0.0000000000 H 1.0 1.6414821333 4.4367024534 0.0000000000 H 1.0 2.9988798692 -3.6616124423 0.0000000000 H 1.0 -2.9988798692 3.6616124423 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.7976541 6.7660519 1.3442350 * 5.2974788 2 C 7.7976541 0.0000000 1.3442350 * 6.7660519 2.5397468 * 3 C 6.7660519 1.3442350 * 0.0000000 5.8625457 1.4978438 * 4 C 1.3442350 * 6.7660519 5.8625457 0.0000000 4.3649829 5 C 5.2974788 2.5397468 * 1.4978438 * 4.3649829 0.0000000 6 C 2.5397468 * 5.2974788 4.3649829 1.4978438 * 2.8677136 * 7 C 4.4733858 3.7863510 2.5177198 * 3.8460029 1.4220390 * 8 C 3.7863510 4.4733858 3.8460029 2.5177198 * 2.4567511 * 9 C 3.0734579 4.9917929 3.8167738 2.5650329 * 2.4601461 * 10 C 4.9917929 3.0734579 2.5650329 * 3.8167738 1.4219727 * 11 H 1.0966681 * 8.8233435 7.8291719 2.1309985 * 6.3488934 12 H 8.8233435 1.0966681 * 2.1309985 * 7.8291719 3.5292789 13 H 1.0959747 * 7.7961057 6.6462626 2.1425765 * 5.2564001 14 H 7.7961057 1.0959747 * 2.1425765 * 6.6462626 2.8391669 * 15 H 7.1238408 2.1082436 * 1.1009879 * 6.3847194 2.1977806 * 16 H 2.1082436 * 7.1238408 6.3847194 1.1009879 * 4.9065003 17 H 5.1479265 4.0538820 2.7096474 * 4.7303207 2.1803461 * 18 H 4.0538820 5.1479265 4.7303207 2.7096474 * 3.4483885 19 H 2.7824516 * 5.9334081 4.6841589 2.7908852 * 3.4495623 20 H 5.9334081 2.7824516 * 2.7908852 * 4.6841589 2.1813010 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5397468 * 4.4733858 3.7863510 3.0734579 4.9917929 2 C 5.2974788 3.7863510 4.4733858 4.9917929 3.0734579 3 C 4.3649829 2.5177198 * 3.8460029 3.8167738 2.5650329 * 4 C 1.4978438 * 3.8460029 2.5177198 * 2.5650329 * 3.8167738 5 C 2.8677136 * 1.4220390 * 2.4567511 * 2.4601461 * 1.4219727 * 6 C 0.0000000 2.4567511 * 1.4220390 * 1.4219727 * 2.4601461 * 7 C 2.4567511 * 0.0000000 2.8092454 * 1.4024673 * 2.4375089 * 8 C 1.4220390 * 2.8092454 * 0.0000000 2.4375089 * 1.4024673 * 9 C 1.4219727 * 1.4024673 * 2.4375089 * 0.0000000 2.8151144 * 10 C 2.4601461 * 2.4375089 * 1.4024673 * 2.8151144 * 0.0000000 11 H 3.5292789 5.5673929 4.6478417 4.1689039 5.9359112 12 H 6.3488934 4.6478417 5.5673929 5.9359112 4.1689039 13 H 2.8391669 * 4.1924221 4.2365371 2.8297581 * 5.2472491 14 H 5.2564001 4.2365371 4.1924221 5.2472491 2.8297581 * 15 H 4.9065003 2.6597181 * 4.6544521 4.0607698 3.5020961 16 H 2.1977806 * 4.6544521 2.6597181 * 3.5020961 4.0607698 17 H 3.4483885 1.0987177 * 3.9079600 2.1676465 * 3.4346972 18 H 2.1803461 * 3.9079600 1.0987177 * 3.4346972 2.1676465 * 19 H 2.1813010 * 2.1668120 * 3.4346062 1.0970144 * 3.9121168 20 H 3.4495623 3.4346062 2.1668120 * 3.9121168 1.0970144 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0966681 * 8.8233435 1.0959747 * 7.7961057 7.1238408 2 C 8.8233435 1.0966681 * 7.7961057 1.0959747 * 2.1082436 * 3 C 7.8291719 2.1309985 * 6.6462626 2.1425765 * 1.1009879 * 4 C 2.1309985 * 7.8291719 2.1425765 * 6.6462626 6.3847194 5 C 6.3488934 3.5292789 5.2564001 2.8391669 * 2.1977806 * 6 C 3.5292789 6.3488934 2.8391669 * 5.2564001 4.9065003 7 C 5.5673929 4.6478417 4.1924221 4.2365371 2.6597181 * 8 C 4.6478417 5.5673929 4.2365371 4.1924221 4.6544521 9 C 4.1689039 5.9359112 2.8297581 * 5.2472491 4.0607698 10 C 5.9359112 4.1689039 5.2472491 2.8297581 * 3.5020961 11 H 0.0000000 9.8643162 1.8616933 * 8.7615743 8.2140051 12 H 9.8643162 0.0000000 8.7615743 1.8616933 * 2.4442956 * 13 H 1.8616933 * 8.7615743 0.0000000 7.9471655 6.8362389 14 H 8.7615743 1.8616933 * 7.9471655 0.0000000 3.1042957 15 H 8.2140051 2.4442956 * 6.8362389 3.1042957 0.0000000 16 H 2.4442956 * 8.2140051 3.1042957 6.8362389 7.0416041 17 H 6.2397800 4.7170875 4.6583518 4.7341187 2.3825001 * 18 H 4.7170875 6.2397800 4.7341187 4.6583518 5.6257612 19 H 3.8417552 6.8146128 2.1710812 * 6.2778014 4.7314301 20 H 6.8146128 3.8417552 6.2778014 2.1710812 * 3.8666946 16 H 17 H 18 H 19 H 20 H 1 C 2.1082436 * 5.1479265 4.0538820 2.7824516 * 5.9334081 2 C 7.1238408 4.0538820 5.1479265 5.9334081 2.7824516 * 3 C 6.3847194 2.7096474 * 4.7303207 4.6841589 2.7908852 * 4 C 1.1009879 * 4.7303207 2.7096474 * 2.7908852 * 4.6841589 5 C 4.9065003 2.1803461 * 3.4483885 3.4495623 2.1813010 * 6 C 2.1977806 * 3.4483885 2.1803461 * 2.1813010 * 3.4495623 7 C 4.6544521 1.0987177 * 3.9079600 2.1668120 * 3.4346062 8 C 2.6597181 * 3.9079600 1.0987177 * 3.4346062 2.1668120 * 9 C 3.5020961 2.1676465 * 3.4346972 1.0970144 * 3.9121168 10 C 4.0607698 3.4346972 2.1676465 * 3.9121168 1.0970144 * 11 H 2.4442956 * 6.2397800 4.7170875 3.8417552 6.8146128 12 H 8.2140051 4.7170875 6.2397800 6.8146128 3.8417552 13 H 3.1042957 4.6583518 4.7341187 2.1710812 * 6.2778014 14 H 6.8362389 4.7341187 4.6583518 6.2778014 2.1710812 * 15 H 7.0416041 2.3825001 * 5.6257612 4.7314301 3.8666946 16 H 0.0000000 5.6257612 2.3825001 * 3.8666946 4.7314301 17 H 5.6257612 0.0000000 5.0066759 2.4895933 * 4.3452262 18 H 2.3825001 * 5.0066759 0.0000000 4.3452262 2.4895933 * 19 H 3.8666946 2.4895933 * 4.3452262 0.0000000 5.0091244 20 H 4.7314301 4.3452262 2.4895933 * 5.0091244 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 C 15 S 19 71.6168373 0.154328967295 15 S 20 13.0450963 0.535328142282 15 S 21 3.5305122 0.444634542185 16 L 22 2.9412494 -0.099967229187 0.155916274999 16 L 23 0.6834831 0.399512826089 0.607683718598 16 L 24 0.2222899 0.700115468880 0.391957393099 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 H 24 S 34 3.4252509 0.154328967295 24 S 35 0.6239137 0.535328142282 24 S 36 0.1688554 0.444634542185 H 26 S 37 3.4252509 0.154328967295 26 S 38 0.6239137 0.535328142282 26 S 39 0.1688554 0.444634542185 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.9370013952 *** WARNING *** KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE. PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES. LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 3387 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 5884 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 18 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =13103 II,JST,KST,LST = 21 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 22 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 23 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 24 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 25 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 26 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 27 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 28 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 29 1 1 1 NREC = 20 INTLOC =10285 II,JST,KST,LST = 30 1 1 1 NREC = 20 INTLOC =10285 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 445.9370013952 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708542 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4387730800 -379.4387730800 0.191911905 0.665502417 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7614507861 -0.3226777061 0.050332387 0.036502236 3 2 0 -379.7682855718 -0.0068347856 0.016935301 0.010715949 4 3 0 -379.7688446162 -0.0005590444 0.006148606 0.005596035 5 4 0 -379.7689587500 -0.0001141338 0.001361840 0.001078740 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0439700973 -2.2750113473 0.045542402 0.095737532 7 6 0 -382.0515864859 -0.0076163886 0.014677903 0.006138805 8 7 0 -382.0518251774 -0.0002386915 0.006629223 0.003081004 9 8 0 -382.0519124284 -0.0000872510 0.003369882 0.001952943 10 9 0 -382.0519243779 -0.0000119496 0.000448633 0.000326072 11 10 0 -382.0519245505 -0.0000001726 0.000181393 0.000111825 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -382.0506345811 0.0012899694 0.000365764 0.000421479 13 12 0 -382.0506352652 -0.0000006841 0.000202546 0.000077309 14 13 0 -382.0506352976 -0.0000000324 0.000194473 0.000091672 15 14 0 -382.0506353261 -0.0000000285 0.000078406 0.000043080 16 15 0 -382.0506353329 -0.0000000068 0.000008318 0.000006379 17 16 0 -382.0506353331 -0.0000000002 0.000000691 0.000000474 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 32.8 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506353331 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262594550 TOTAL ELECTRON NUMBER = 69.9994041522 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 BU AG BU AG AG 1 C 1 S -0.000179 0.000193 -0.008121 -0.008115 -0.000287 2 C 1 S -0.000471 0.000474 -0.007619 -0.007617 -0.000050 3 C 1 X 0.000281 -0.000288 0.003442 0.003441 0.000009 4 C 1 Y 0.000007 -0.000006 -0.003046 -0.003046 0.000034 5 C 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 2 S 0.000179 0.000193 0.008121 -0.008115 -0.000287 7 C 2 S 0.000471 0.000474 0.007619 -0.007617 -0.000050 8 C 2 X 0.000281 0.000288 0.003442 -0.003441 -0.000009 9 C 2 Y 0.000007 0.000006 -0.003046 0.003046 -0.000034 10 C 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 3 S -0.027055 -0.027420 -0.699777 0.699692 -0.000805 12 C 3 S -0.006710 -0.006779 -0.030786 0.030768 -0.000042 13 C 3 X -0.003973 -0.004012 0.001086 -0.001096 -0.000033 14 C 3 Y -0.000905 -0.000913 -0.000751 0.000749 0.000108 15 C 3 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 C 4 S 0.027055 -0.027420 0.699777 0.699692 -0.000805 17 C 4 S 0.006710 -0.006779 0.030786 0.030768 -0.000042 18 C 4 X -0.003973 0.004012 0.001086 0.001096 0.000033 19 C 4 Y -0.000905 0.000913 -0.000751 -0.000749 -0.000108 20 C 4 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 C 5 S 0.699296 0.699293 -0.027511 0.027744 0.003164 22 C 5 S 0.031568 0.031360 0.004098 -0.004056 -0.000783 23 C 5 X 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END OF RHF CALCULATION ...... STEP CPU TIME = 35.84 TOTAL CPU TIME = 36.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.2 SECONDS, CPU UTILIZATION IS 99.97% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.6401854421 TWO ELECTRON ENERGY = 572.6525487138 NUCLEAR REPULSION ENERGY = 445.9370013952 ------------------ TOTAL ENERGY = -382.0506353331 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525487138 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4834747708 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370013952 ------------------ TOTAL POTENTIAL ENERGY = -757.8939246617 TOTAL KINETIC ENERGY = 375.8432893287 VIRIAL RATIO (V/T) = 2.0165157825 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- 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0.005939 18 0.017545 0.005635 0.003369 0.062674 0.005939 19 0.017762 0.007529 0.001467 0.052593 0.015972 20 0.017762 0.007529 0.001467 0.052593 0.015972 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.162263 0.043100 0.242094 0.110129 0.177556 2 0.162263 0.043100 0.242094 0.110129 0.177556 3 0.173092 0.039437 0.260495 0.084060 0.201998 4 0.173092 0.039437 0.260495 0.084060 0.201998 5 0.196369 0.225215 0.086821 0.130394 0.093374 6 0.196369 0.225215 0.086821 0.130394 0.093374 7 0.124765 0.281589 0.048567 0.170454 0.144518 8 0.124765 0.281589 0.048567 0.170454 0.144518 9 0.157724 0.226753 0.048308 0.232499 0.096960 10 0.157724 0.226753 0.048308 0.232499 0.096960 11 0.046043 0.020863 0.064454 0.037025 0.001542 12 0.046043 0.020863 0.064454 0.037025 0.001542 13 0.052516 0.002052 0.108275 0.034436 0.111585 14 0.052516 0.002052 0.108275 0.034436 0.111585 15 0.031020 0.005194 0.118359 0.048861 0.079259 16 0.031020 0.005194 0.118359 0.048861 0.079259 17 0.001904 0.125518 0.009541 0.040342 0.063412 18 0.001904 0.125518 0.009541 0.040342 0.063412 19 0.054303 0.030279 0.013088 0.111802 0.029796 20 0.054303 0.030279 0.013088 0.111802 0.029796 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.191794 0.080453 0.208575 0.363012 0.018505 2 0.191794 0.080453 0.208575 0.363012 0.018505 3 0.212365 0.053975 0.107417 0.220283 0.014454 4 0.212365 0.053975 0.107417 0.220283 0.014454 5 0.125200 0.115274 0.216648 0.009280 0.036252 6 0.125200 0.115274 0.216648 0.009280 0.036252 7 0.126208 0.213560 0.046121 0.030283 0.351433 8 0.126208 0.213560 0.046121 0.030283 0.351433 9 0.097437 0.183508 0.204788 0.069633 0.258787 10 0.097437 0.183508 0.204788 0.069633 0.258787 11 0.105044 0.034023 0.021426 0.204994 0.000615 12 0.105044 0.034023 0.021426 0.204994 0.000615 13 0.016951 0.005263 0.137752 0.001351 0.007654 14 0.016951 0.005263 0.137752 0.001351 0.007654 15 0.081534 0.002344 0.000446 0.063579 0.000689 16 0.081534 0.002344 0.000446 0.063579 0.000689 17 0.032700 0.153415 0.003886 0.000042 0.178566 18 0.032700 0.153415 0.003886 0.000042 0.178566 19 0.010769 0.158186 0.052941 0.037544 0.133044 20 0.010769 0.158186 0.052941 0.037544 0.133044 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.208912 0.257356 0.026159 0.158327 0.054621 2 0.208912 0.257356 0.026159 0.158327 0.054621 3 0.203238 0.148355 0.093056 0.199646 0.164177 4 0.203238 0.148355 0.093056 0.199646 0.164177 5 0.163525 0.031819 0.343520 0.170280 0.213617 6 0.163525 0.031819 0.343520 0.170280 0.213617 7 0.169465 0.096460 0.269216 0.015789 0.225717 8 0.169465 0.096460 0.269216 0.015789 0.225717 9 0.117860 0.063578 0.268048 0.055282 0.151165 10 0.117860 0.063578 0.268048 0.055282 0.151165 11 0.067227 0.050901 0.000000 0.105116 0.042058 12 0.067227 0.050901 0.000000 0.105116 0.042058 13 0.007648 0.185810 0.000000 0.124758 0.006152 14 0.007648 0.185810 0.000000 0.124758 0.006152 15 0.056119 0.102856 0.000000 0.159123 0.010070 16 0.056119 0.102856 0.000000 0.159123 0.010070 17 0.000104 0.062673 0.000000 0.005027 0.000871 18 0.000104 0.062673 0.000000 0.005027 0.000871 19 0.005902 0.000193 0.000000 0.006651 0.131552 20 0.005902 0.000193 0.000000 0.006651 0.131552 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.033938 0.199427 0.429734 0.000217 0.350834 2 0.033938 0.199427 0.429734 0.000217 0.350834 3 0.079745 0.382010 0.415459 0.000000 0.107398 4 0.079745 0.382010 0.415459 0.000000 0.107398 5 0.224498 0.325261 0.000636 0.000076 0.323888 6 0.224498 0.325261 0.000636 0.000076 0.323888 7 0.128067 0.046456 0.078153 0.506336 0.101212 8 0.128067 0.046456 0.078153 0.506336 0.101212 9 0.209687 0.046846 0.076018 0.493371 0.116670 10 0.209687 0.046846 0.076018 0.493371 0.116670 11 0.017603 0.000000 0.000000 0.000000 0.000000 12 0.017603 0.000000 0.000000 0.000000 0.000000 13 0.029477 0.000000 0.000000 0.000000 0.000000 14 0.029477 0.000000 0.000000 0.000000 0.000000 15 0.076013 0.000000 0.000000 0.000000 0.000000 16 0.076013 0.000000 0.000000 0.000000 0.000000 17 0.150253 0.000000 0.000000 0.000000 0.000000 18 0.150253 0.000000 0.000000 0.000000 0.000000 19 0.050717 0.000000 0.000000 0.000000 0.000000 20 0.050717 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99097 1.98568 2 C 1 S 1.17796 1.04744 3 C 1 X 0.98787 1.02542 4 C 1 Y 0.99136 1.02577 5 C 1 Z 1.00637 1.00718 6 C 2 S 1.99097 1.98568 7 C 2 S 1.17796 1.04744 8 C 2 X 0.98787 1.02542 9 C 2 Y 0.99136 1.02577 10 C 2 Z 1.00637 1.00718 11 C 3 S 1.99088 1.98539 12 C 3 S 1.16299 1.04816 13 C 3 X 0.93566 0.98649 14 C 3 Y 0.98876 1.02154 15 C 3 Z 0.99792 0.99730 16 C 4 S 1.99088 1.98539 17 C 4 S 1.16299 1.04816 18 C 4 X 0.93566 0.98649 19 C 4 Y 0.98876 1.02154 20 C 4 Z 0.99792 0.99730 21 C 5 S 1.99065 1.98480 22 C 5 S 1.14617 1.04751 23 C 5 X 0.92951 0.97549 24 C 5 Y 0.94464 0.99596 25 C 5 Z 0.99338 0.99247 26 C 6 S 1.99065 1.98480 27 C 6 S 1.14617 1.04751 28 C 6 X 0.92951 0.97549 29 C 6 Y 0.94464 0.99596 30 C 6 Z 0.99338 0.99247 31 C 7 S 1.99080 1.98530 32 C 7 S 1.16016 1.04650 33 C 7 X 0.95074 1.00346 34 C 7 Y 0.97351 1.00689 35 C 7 Z 1.00137 1.00169 36 C 8 S 1.99080 1.98530 37 C 8 S 1.16016 1.04650 38 C 8 X 0.95074 1.00346 39 C 8 Y 0.97351 1.00689 40 C 8 Z 1.00137 1.00169 41 C 9 S 1.99077 1.98525 42 C 9 S 1.15797 1.04421 43 C 9 X 0.96190 1.00752 44 C 9 Y 0.96537 1.00576 45 C 9 Z 1.00095 1.00136 46 C 10 S 1.99077 1.98525 47 C 10 S 1.15797 1.04421 48 C 10 X 0.96190 1.00752 49 C 10 Y 0.96537 1.00576 50 C 10 Z 1.00095 1.00136 51 H 11 S 0.92086 0.95507 52 H 12 S 0.92086 0.95507 53 H 13 S 0.92403 0.95707 54 H 14 S 0.92403 0.95707 55 H 15 S 0.92346 0.95907 56 H 16 S 0.92346 0.95907 57 H 17 S 0.92217 0.95790 58 H 18 S 0.92217 0.95790 59 H 19 S 0.92084 0.95636 60 H 20 S 0.92084 0.95636 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8498756 2 -0.0000000 4.8498756 3 -0.0000000 0.5860386 4.7985730 4 0.5860386 -0.0000000 0.0000001 4.7985730 5 0.0000001 -0.0237839 0.4118141 0.0000161 4.7787513 6 -0.0237839 0.0000001 0.0000161 0.4118141 -0.0098863 7 0.0000151 0.0006811 -0.0288368 0.0007473 0.4889649 8 0.0006811 0.0000151 0.0007473 -0.0288368 -0.0270723 9 -0.0040280 -0.0000068 0.0008236 -0.0241071 -0.0271786 10 -0.0000068 -0.0040280 -0.0241071 0.0008236 0.4881442 11 0.3882468 0.0000000 -0.0000000 -0.0239861 0.0000000 12 0.0000000 0.3882468 -0.0239861 -0.0000000 0.0013152 13 0.3859177 0.0000000 0.0000000 -0.0239501 -0.0000003 14 0.0000000 0.3859177 -0.0239501 0.0000000 -0.0035549 15 0.0000000 -0.0278031 0.3860964 -0.0000000 -0.0258867 16 -0.0278031 0.0000000 -0.0000000 0.3860964 -0.0000007 17 0.0000001 0.0000293 -0.0038827 -0.0000142 -0.0251579 18 0.0000293 0.0000001 -0.0000142 -0.0038827 0.0013313 19 -0.0006458 0.0000001 -0.0000152 -0.0031001 0.0013298 20 0.0000001 -0.0006458 -0.0031001 -0.0000152 -0.0247940 6 7 8 9 10 6 4.7787513 7 -0.0270723 4.8143385 8 0.4889649 -0.0108679 4.8143385 9 0.4881442 0.5088190 -0.0304962 4.8108120 10 -0.0271786 -0.0304962 0.5088190 -0.0105273 4.8108120 11 0.0013152 0.0000001 -0.0000156 0.0000186 0.0000001 12 0.0000000 -0.0000156 0.0000001 0.0000001 0.0000186 13 -0.0035549 -0.0000120 0.0000126 -0.0006070 -0.0000004 14 -0.0000003 0.0000126 -0.0000120 -0.0000004 -0.0006070 15 -0.0000007 -0.0039338 -0.0000168 0.0000218 0.0010790 16 -0.0258867 -0.0000168 -0.0039338 0.0010790 0.0000218 17 0.0013313 0.3879203 0.0000372 -0.0251750 0.0013319 18 -0.0251579 0.0000372 0.3879203 0.0013319 -0.0251750 19 -0.0247940 -0.0250498 0.0013459 0.3879988 0.0000328 20 0.0013298 0.0013459 -0.0250498 0.0000328 0.3879988 11 12 13 14 15 11 0.5840636 12 -0.0000000 0.5840636 13 -0.0236655 0.0000000 0.5872442 14 0.0000000 -0.0236655 -0.0000000 0.5872442 15 -0.0000000 -0.0051003 -0.0000000 0.0020553 0.5959145 16 -0.0051003 -0.0000000 0.0020553 -0.0000000 0.0000000 17 -0.0000000 -0.0000022 0.0000023 0.0000008 0.0010188 18 -0.0000022 -0.0000000 0.0000008 0.0000023 0.0000004 19 -0.0000172 -0.0000000 0.0005878 0.0000000 -0.0000016 20 -0.0000000 -0.0000172 0.0000000 0.0005878 0.0000194 16 17 18 19 20 16 0.5959145 17 0.0000004 0.5885279 18 0.0010188 0.0000019 0.5885279 19 0.0000194 -0.0037656 -0.0000339 0.5869439 20 -0.0000016 -0.0000339 -0.0037656 0.0000019 0.5869439 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.154537 -0.154537 6.091500 -0.091500 2 C 6.154537 -0.154537 6.091500 -0.091500 3 C 6.076217 -0.076217 6.038885 -0.038885 4 C 6.076217 -0.076217 6.038885 -0.038885 5 C 6.004351 -0.004351 5.996230 0.003770 6 C 6.004351 -0.004351 5.996230 0.003770 7 C 6.076581 -0.076581 6.043828 -0.043828 8 C 6.076581 -0.076581 6.043828 -0.043828 9 C 6.076955 -0.076955 6.044092 -0.044092 10 C 6.076955 -0.076955 6.044092 -0.044092 11 H 0.920857 0.079143 0.955069 0.044931 12 H 0.920857 0.079143 0.955069 0.044931 13 H 0.924031 0.075969 0.957067 0.042933 14 H 0.924031 0.075969 0.957067 0.042933 15 H 0.923463 0.076537 0.959069 0.040931 16 H 0.923463 0.076537 0.959069 0.040931 17 H 0.922171 0.077829 0.957898 0.042102 18 H 0.922171 0.077829 0.957898 0.042102 19 H 0.920837 0.079163 0.956362 0.043638 20 H 0.920837 0.079163 0.956362 0.043638 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 1.344 1.901 1 11 1.097 0.969 1 13 1.096 0.966 2 3 1.344 1.901 2 12 1.097 0.969 2 14 1.096 0.966 3 5 1.498 1.066 3 15 1.101 0.959 4 6 1.498 1.066 4 16 1.101 0.959 5 6 2.868 0.099 5 7 1.422 1.363 5 10 1.422 1.365 6 8 1.422 1.363 6 9 1.422 1.365 7 8 2.809 0.099 7 9 1.402 1.465 7 17 1.099 0.961 8 10 1.402 1.465 8 18 1.099 0.961 9 10 2.815 0.102 9 19 1.097 0.959 10 20 1.097 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 0.000 2 C 3.965 3.965 0.000 3 C 3.968 3.968 0.000 4 C 3.968 3.968 0.000 5 C 3.973 3.973 -0.000 6 C 3.973 3.973 -0.000 7 C 3.969 3.969 0.000 8 C 3.969 3.969 0.000 9 C 3.970 3.970 -0.000 10 C 3.970 3.970 -0.000 11 H 0.994 0.994 -0.000 12 H 0.994 0.994 -0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 H 0.994 0.994 0.000 16 H 0.994 0.994 -0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 -0.000 20 H 0.994 0.994 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 36.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.2 SECONDS, CPU UTILIZATION IS 99.94% 708617 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Apr 6 17:17:49 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 35.962 + 0.248 = 36.210 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node venus were: -rw-r--r-- 1 xaverw xaverw 60734 6. Apr 17:17 /home/xaverw/rechnungen/scratch/dvb_sp.dat -rw-r--r-- 1 xaverw xaverw 576 6. Apr 17:17 /home/xaverw/rechnungen/scratch/dvb_sp.F05 -rw-r--r-- 1 xaverw xaverw 4320384 6. Apr 17:17 /home/xaverw/rechnungen/scratch/dvb_sp.F08 -rw-r--r-- 1 xaverw xaverw 948880 6. Apr 17:17 /home/xaverw/rechnungen/scratch/dvb_sp.F10 Mi 6. Apr 17:17:52 CEST 2011 0.0u 0.0s 0:39.28 0.3% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_gopt.log0000664000175000017500000103240512106006156021032 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host venus under operating system Linux at Mi 6. Apr 17:28:42 CEST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Dateisystem 1Kâ€Blöcke Benutzt Verfügbar Ben% Eingehängt auf /dev/sda4 40313996 17929932 20336180 47% / cp dvb_gopt.inp /home/xaverw/rechnungen/scratch/dvb_gopt.F05 unset echo setenv ERICFMT /home/xaverw/programme/gamess/ericfmt.dat setenv MCPPATH /home/xaverw/programme/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP ~xaverw/rechnungen/scratch/dvb_gopt.efp setenv GAMMA ~xaverw/rechnungen/scratch/dvb_gopt.gamma setenv TRAJECT ~xaverw/rechnungen/scratch/dvb_gopt.trj setenv RESTART ~xaverw/rechnungen/scratch/dvb_gopt.rst setenv INPUT /home/xaverw/rechnungen/scratch/dvb_gopt.F05 setenv PUNCH ~xaverw/rechnungen/scratch/dvb_gopt.dat setenv AOINTS /home/xaverw/rechnungen/scratch/dvb_gopt.F08 setenv MOINTS /home/xaverw/rechnungen/scratch/dvb_gopt.F09 setenv DICTNRY /home/xaverw/rechnungen/scratch/dvb_gopt.F10 setenv DRTFILE /home/xaverw/rechnungen/scratch/dvb_gopt.F11 setenv CIVECTR /home/xaverw/rechnungen/scratch/dvb_gopt.F12 setenv CASINTS /home/xaverw/rechnungen/scratch/dvb_gopt.F13 setenv CIINTS /home/xaverw/rechnungen/scratch/dvb_gopt.F14 setenv WORK15 /home/xaverw/rechnungen/scratch/dvb_gopt.F15 setenv WORK16 /home/xaverw/rechnungen/scratch/dvb_gopt.F16 setenv CSFSAVE /home/xaverw/rechnungen/scratch/dvb_gopt.F17 setenv FOCKDER /home/xaverw/rechnungen/scratch/dvb_gopt.F18 setenv WORK19 /home/xaverw/rechnungen/scratch/dvb_gopt.F19 setenv DASORT /home/xaverw/rechnungen/scratch/dvb_gopt.F20 setenv DFTINTS /home/xaverw/rechnungen/scratch/dvb_gopt.F21 setenv DFTGRID /home/xaverw/rechnungen/scratch/dvb_gopt.F22 setenv JKFILE /home/xaverw/rechnungen/scratch/dvb_gopt.F23 setenv ORDINT /home/xaverw/rechnungen/scratch/dvb_gopt.F24 setenv EFPIND /home/xaverw/rechnungen/scratch/dvb_gopt.F25 setenv PCMDATA /home/xaverw/rechnungen/scratch/dvb_gopt.F26 setenv PCMINTS /home/xaverw/rechnungen/scratch/dvb_gopt.F27 setenv SVPWRK1 /home/xaverw/rechnungen/scratch/dvb_gopt.F26 setenv SVPWRK2 /home/xaverw/rechnungen/scratch/dvb_gopt.F27 setenv COSCAV /home/xaverw/rechnungen/scratch/dvb_gopt.F26 setenv COSDATA ~xaverw/rechnungen/scratch/dvb_gopt.cosmo setenv COSPOT ~xaverw/rechnungen/scratch/dvb_gopt.pot setenv MLTPL /home/xaverw/rechnungen/scratch/dvb_gopt.F28 setenv MLTPLT /home/xaverw/rechnungen/scratch/dvb_gopt.F29 setenv DAFL30 /home/xaverw/rechnungen/scratch/dvb_gopt.F30 setenv SOINTX /home/xaverw/rechnungen/scratch/dvb_gopt.F31 setenv SOINTY /home/xaverw/rechnungen/scratch/dvb_gopt.F32 setenv SOINTZ /home/xaverw/rechnungen/scratch/dvb_gopt.F33 setenv SORESC /home/xaverw/rechnungen/scratch/dvb_gopt.F34 setenv GCILIST /home/xaverw/rechnungen/scratch/dvb_gopt.F37 setenv HESSIAN /home/xaverw/rechnungen/scratch/dvb_gopt.F38 setenv QMMMTEI /home/xaverw/rechnungen/scratch/dvb_gopt.F39 setenv SOCCDAT /home/xaverw/rechnungen/scratch/dvb_gopt.F40 setenv AABB41 /home/xaverw/rechnungen/scratch/dvb_gopt.F41 setenv BBAA42 /home/xaverw/rechnungen/scratch/dvb_gopt.F42 setenv BBBB43 /home/xaverw/rechnungen/scratch/dvb_gopt.F43 setenv MCQD50 /home/xaverw/rechnungen/scratch/dvb_gopt.F50 setenv MCQD51 /home/xaverw/rechnungen/scratch/dvb_gopt.F51 setenv MCQD52 /home/xaverw/rechnungen/scratch/dvb_gopt.F52 setenv MCQD53 /home/xaverw/rechnungen/scratch/dvb_gopt.F53 setenv MCQD54 /home/xaverw/rechnungen/scratch/dvb_gopt.F54 setenv MCQD55 /home/xaverw/rechnungen/scratch/dvb_gopt.F55 setenv MCQD56 /home/xaverw/rechnungen/scratch/dvb_gopt.F56 setenv MCQD57 /home/xaverw/rechnungen/scratch/dvb_gopt.F57 setenv MCQD58 /home/xaverw/rechnungen/scratch/dvb_gopt.F58 setenv MCQD59 /home/xaverw/rechnungen/scratch/dvb_gopt.F59 setenv MCQD60 /home/xaverw/rechnungen/scratch/dvb_gopt.F60 setenv MCQD61 /home/xaverw/rechnungen/scratch/dvb_gopt.F61 setenv MCQD62 /home/xaverw/rechnungen/scratch/dvb_gopt.F62 setenv MCQD63 /home/xaverw/rechnungen/scratch/dvb_gopt.F63 setenv MCQD64 /home/xaverw/rechnungen/scratch/dvb_gopt.F64 setenv NMRINT1 /home/xaverw/rechnungen/scratch/dvb_gopt.F61 setenv NMRINT2 /home/xaverw/rechnungen/scratch/dvb_gopt.F62 setenv NMRINT3 /home/xaverw/rechnungen/scratch/dvb_gopt.F63 setenv NMRINT4 /home/xaverw/rechnungen/scratch/dvb_gopt.F64 setenv NMRINT5 /home/xaverw/rechnungen/scratch/dvb_gopt.F65 setenv NMRINT6 /home/xaverw/rechnungen/scratch/dvb_gopt.F66 setenv DCPHFH2 /home/xaverw/rechnungen/scratch/dvb_gopt.F67 setenv DCPHF21 /home/xaverw/rechnungen/scratch/dvb_gopt.F68 setenv ELNUINT /home/xaverw/rechnungen/scratch/dvb_gopt.F67 setenv NUNUINT /home/xaverw/rechnungen/scratch/dvb_gopt.F68 setenv GVVPT /home/xaverw/rechnungen/scratch/dvb_gopt.F69 setenv NUMOIN /home/xaverw/rechnungen/scratch/dvb_gopt.F69 setenv NUMOCAS /home/xaverw/rechnungen/scratch/dvb_gopt.F70 setenv NUELMO /home/xaverw/rechnungen/scratch/dvb_gopt.F71 setenv NUELCAS /home/xaverw/rechnungen/scratch/dvb_gopt.F72 setenv RIVMAT /home/xaverw/rechnungen/scratch/dvb_gopt.F51 setenv RIT2A /home/xaverw/rechnungen/scratch/dvb_gopt.F52 setenv RIT3A /home/xaverw/rechnungen/scratch/dvb_gopt.F53 setenv RIT2B /home/xaverw/rechnungen/scratch/dvb_gopt.F54 setenv RIT3B /home/xaverw/rechnungen/scratch/dvb_gopt.F55 setenv GMCREF /home/xaverw/rechnungen/scratch/dvb_gopt.F70 setenv GMCO2R /home/xaverw/rechnungen/scratch/dvb_gopt.F71 setenv GMCROC /home/xaverw/rechnungen/scratch/dvb_gopt.F72 setenv GMCOOC /home/xaverw/rechnungen/scratch/dvb_gopt.F73 setenv GMCCC0 /home/xaverw/rechnungen/scratch/dvb_gopt.F74 setenv GMCHMA /home/xaverw/rechnungen/scratch/dvb_gopt.F75 setenv GMCEI1 /home/xaverw/rechnungen/scratch/dvb_gopt.F76 setenv GMCEI2 /home/xaverw/rechnungen/scratch/dvb_gopt.F77 setenv GMCEOB /home/xaverw/rechnungen/scratch/dvb_gopt.F78 setenv GMCEDT /home/xaverw/rechnungen/scratch/dvb_gopt.F79 setenv GMCERF /home/xaverw/rechnungen/scratch/dvb_gopt.F80 setenv GMCHCR /home/xaverw/rechnungen/scratch/dvb_gopt.F81 setenv GMCGJK /home/xaverw/rechnungen/scratch/dvb_gopt.F82 setenv GMCGAI /home/xaverw/rechnungen/scratch/dvb_gopt.F83 setenv GMCGEO /home/xaverw/rechnungen/scratch/dvb_gopt.F84 setenv GMCTE1 /home/xaverw/rechnungen/scratch/dvb_gopt.F85 setenv GMCTE2 /home/xaverw/rechnungen/scratch/dvb_gopt.F86 setenv GMCHEF /home/xaverw/rechnungen/scratch/dvb_gopt.F87 setenv GMCMOL /home/xaverw/rechnungen/scratch/dvb_gopt.F88 setenv GMCMOS /home/xaverw/rechnungen/scratch/dvb_gopt.F89 setenv GMCWGT /home/xaverw/rechnungen/scratch/dvb_gopt.F90 setenv GMCRM2 /home/xaverw/rechnungen/scratch/dvb_gopt.F91 setenv GMCRM1 /home/xaverw/rechnungen/scratch/dvb_gopt.F92 setenv GMCR00 /home/xaverw/rechnungen/scratch/dvb_gopt.F93 setenv GMCRP1 /home/xaverw/rechnungen/scratch/dvb_gopt.F94 setenv GMCRP2 /home/xaverw/rechnungen/scratch/dvb_gopt.F95 setenv GMCVEF /home/xaverw/rechnungen/scratch/dvb_gopt.F96 setenv GMCDIN /home/xaverw/rechnungen/scratch/dvb_gopt.F97 setenv GMC2SZ /home/xaverw/rechnungen/scratch/dvb_gopt.F98 setenv GMCCCS /home/xaverw/rechnungen/scratch/dvb_gopt.F99 unset echo /home/xaverw/programme/gamess/ddikick.x /home/xaverw/programme/gamess/gamess.01.x dvb_gopt -ddi 1 1 venus -scr /home/xaverw/rechnungen/scratch Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/xaverw/programme/gamess/gamess.01.x dvb_gopt ****************************************************** * GAMESS VERSION = 1 OCT 2010 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Wed Apr 6 17:28:42 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=Optimize $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene restricted single point calc INPUT CARD>Cnh 2 INPUT CARD> INPUT CARD>C 6.000000 -3.881780 0.364193 0.000000 INPUT CARD>C 6.000000 2.882128 0.534508 0.000000 INPUT CARD>C 6.000000 1.414167 0.236806 0.000000 INPUT CARD>C 6.000000 0.489011 1.316751 0.000000 INPUT CARD>C 6.000000 -0.894476 1.086798 0.000000 INPUT CARD>H 1.000000 -4.931923 0.048154 0.000000 INPUT CARD>H 1.000000 -3.701442 1.445229 0.000000 INPUT CARD>H 1.000000 3.132893 1.606558 0.000000 INPUT CARD>H 1.000000 0.868635 2.347802 0.000000 INPUT CARD>H 1.000000 -1.586939 1.937642 0.000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene restricted single point calc THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 7.3355005446 -0.6882249766 0.0000000000 C 6.0 -7.3355005446 0.6882249766 0.0000000000 C 6.0 -5.4464321815 -1.0100736582 0.0000000000 C 6.0 5.4464321815 1.0100736582 0.0000000000 C 6.0 -2.6723881309 -0.4474984522 0.0000000000 C 6.0 2.6723881309 0.4474984522 0.0000000000 C 6.0 -0.9240967950 -2.4882985841 0.0000000000 C 6.0 0.9240967950 2.4882985841 0.0000000000 C 6.0 1.6903145426 -2.0537504240 0.0000000000 C 6.0 -1.6903145426 2.0537504240 0.0000000000 H 1.0 9.3199830625 -0.0909978652 0.0000000000 H 1.0 -9.3199830625 0.0909978652 0.0000000000 H 1.0 6.9947111394 -2.7310867995 0.0000000000 H 1.0 -6.9947111394 2.7310867995 0.0000000000 H 1.0 -5.9203093189 -3.0359544034 0.0000000000 H 1.0 5.9203093189 3.0359544034 0.0000000000 H 1.0 -1.6414821333 -4.4367024534 0.0000000000 H 1.0 1.6414821333 4.4367024534 0.0000000000 H 1.0 2.9988798692 -3.6616124423 0.0000000000 H 1.0 -2.9988798692 3.6616124423 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.7976541 6.7660519 1.3442350 * 5.2974788 2 C 7.7976541 0.0000000 1.3442350 * 6.7660519 2.5397468 * 3 C 6.7660519 1.3442350 * 0.0000000 5.8625457 1.4978438 * 4 C 1.3442350 * 6.7660519 5.8625457 0.0000000 4.3649829 5 C 5.2974788 2.5397468 * 1.4978438 * 4.3649829 0.0000000 6 C 2.5397468 * 5.2974788 4.3649829 1.4978438 * 2.8677136 * 7 C 4.4733858 3.7863510 2.5177198 * 3.8460029 1.4220390 * 8 C 3.7863510 4.4733858 3.8460029 2.5177198 * 2.4567511 * 9 C 3.0734579 4.9917929 3.8167738 2.5650329 * 2.4601461 * 10 C 4.9917929 3.0734579 2.5650329 * 3.8167738 1.4219727 * 11 H 1.0966681 * 8.8233435 7.8291719 2.1309985 * 6.3488934 12 H 8.8233435 1.0966681 * 2.1309985 * 7.8291719 3.5292789 13 H 1.0959747 * 7.7961057 6.6462626 2.1425765 * 5.2564001 14 H 7.7961057 1.0959747 * 2.1425765 * 6.6462626 2.8391669 * 15 H 7.1238408 2.1082436 * 1.1009879 * 6.3847194 2.1977806 * 16 H 2.1082436 * 7.1238408 6.3847194 1.1009879 * 4.9065003 17 H 5.1479265 4.0538820 2.7096474 * 4.7303207 2.1803461 * 18 H 4.0538820 5.1479265 4.7303207 2.7096474 * 3.4483885 19 H 2.7824516 * 5.9334081 4.6841589 2.7908852 * 3.4495623 20 H 5.9334081 2.7824516 * 2.7908852 * 4.6841589 2.1813010 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5397468 * 4.4733858 3.7863510 3.0734579 4.9917929 2 C 5.2974788 3.7863510 4.4733858 4.9917929 3.0734579 3 C 4.3649829 2.5177198 * 3.8460029 3.8167738 2.5650329 * 4 C 1.4978438 * 3.8460029 2.5177198 * 2.5650329 * 3.8167738 5 C 2.8677136 * 1.4220390 * 2.4567511 * 2.4601461 * 1.4219727 * 6 C 0.0000000 2.4567511 * 1.4220390 * 1.4219727 * 2.4601461 * 7 C 2.4567511 * 0.0000000 2.8092454 * 1.4024673 * 2.4375089 * 8 C 1.4220390 * 2.8092454 * 0.0000000 2.4375089 * 1.4024673 * 9 C 1.4219727 * 1.4024673 * 2.4375089 * 0.0000000 2.8151144 * 10 C 2.4601461 * 2.4375089 * 1.4024673 * 2.8151144 * 0.0000000 11 H 3.5292789 5.5673929 4.6478417 4.1689039 5.9359112 12 H 6.3488934 4.6478417 5.5673929 5.9359112 4.1689039 13 H 2.8391669 * 4.1924221 4.2365371 2.8297581 * 5.2472491 14 H 5.2564001 4.2365371 4.1924221 5.2472491 2.8297581 * 15 H 4.9065003 2.6597181 * 4.6544521 4.0607698 3.5020961 16 H 2.1977806 * 4.6544521 2.6597181 * 3.5020961 4.0607698 17 H 3.4483885 1.0987177 * 3.9079600 2.1676465 * 3.4346972 18 H 2.1803461 * 3.9079600 1.0987177 * 3.4346972 2.1676465 * 19 H 2.1813010 * 2.1668120 * 3.4346062 1.0970144 * 3.9121168 20 H 3.4495623 3.4346062 2.1668120 * 3.9121168 1.0970144 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0966681 * 8.8233435 1.0959747 * 7.7961057 7.1238408 2 C 8.8233435 1.0966681 * 7.7961057 1.0959747 * 2.1082436 * 3 C 7.8291719 2.1309985 * 6.6462626 2.1425765 * 1.1009879 * 4 C 2.1309985 * 7.8291719 2.1425765 * 6.6462626 6.3847194 5 C 6.3488934 3.5292789 5.2564001 2.8391669 * 2.1977806 * 6 C 3.5292789 6.3488934 2.8391669 * 5.2564001 4.9065003 7 C 5.5673929 4.6478417 4.1924221 4.2365371 2.6597181 * 8 C 4.6478417 5.5673929 4.2365371 4.1924221 4.6544521 9 C 4.1689039 5.9359112 2.8297581 * 5.2472491 4.0607698 10 C 5.9359112 4.1689039 5.2472491 2.8297581 * 3.5020961 11 H 0.0000000 9.8643162 1.8616933 * 8.7615743 8.2140051 12 H 9.8643162 0.0000000 8.7615743 1.8616933 * 2.4442956 * 13 H 1.8616933 * 8.7615743 0.0000000 7.9471655 6.8362389 14 H 8.7615743 1.8616933 * 7.9471655 0.0000000 3.1042957 15 H 8.2140051 2.4442956 * 6.8362389 3.1042957 0.0000000 16 H 2.4442956 * 8.2140051 3.1042957 6.8362389 7.0416041 17 H 6.2397800 4.7170875 4.6583518 4.7341187 2.3825001 * 18 H 4.7170875 6.2397800 4.7341187 4.6583518 5.6257612 19 H 3.8417552 6.8146128 2.1710812 * 6.2778014 4.7314301 20 H 6.8146128 3.8417552 6.2778014 2.1710812 * 3.8666946 16 H 17 H 18 H 19 H 20 H 1 C 2.1082436 * 5.1479265 4.0538820 2.7824516 * 5.9334081 2 C 7.1238408 4.0538820 5.1479265 5.9334081 2.7824516 * 3 C 6.3847194 2.7096474 * 4.7303207 4.6841589 2.7908852 * 4 C 1.1009879 * 4.7303207 2.7096474 * 2.7908852 * 4.6841589 5 C 4.9065003 2.1803461 * 3.4483885 3.4495623 2.1813010 * 6 C 2.1977806 * 3.4483885 2.1803461 * 2.1813010 * 3.4495623 7 C 4.6544521 1.0987177 * 3.9079600 2.1668120 * 3.4346062 8 C 2.6597181 * 3.9079600 1.0987177 * 3.4346062 2.1668120 * 9 C 3.5020961 2.1676465 * 3.4346972 1.0970144 * 3.9121168 10 C 4.0607698 3.4346972 2.1676465 * 3.9121168 1.0970144 * 11 H 2.4442956 * 6.2397800 4.7170875 3.8417552 6.8146128 12 H 8.2140051 4.7170875 6.2397800 6.8146128 3.8417552 13 H 3.1042957 4.6583518 4.7341187 2.1710812 * 6.2778014 14 H 6.8362389 4.7341187 4.6583518 6.2778014 2.1710812 * 15 H 7.0416041 2.3825001 * 5.6257612 4.7314301 3.8666946 16 H 0.0000000 5.6257612 2.3825001 * 3.8666946 4.7314301 17 H 5.6257612 0.0000000 5.0066759 2.4895933 * 4.3452262 18 H 2.3825001 * 5.0066759 0.0000000 4.3452262 2.4895933 * 19 H 3.8666946 2.4895933 * 4.3452262 0.0000000 5.0091244 20 H 4.7314301 4.3452262 2.4895933 * 5.0091244 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 C 15 S 19 71.6168373 0.154328967295 15 S 20 13.0450963 0.535328142282 15 S 21 3.5305122 0.444634542185 16 L 22 2.9412494 -0.099967229187 0.155916274999 16 L 23 0.6834831 0.399512826089 0.607683718598 16 L 24 0.2222899 0.700115468880 0.391957393099 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 H 24 S 34 3.4252509 0.154328967295 24 S 35 0.6239137 0.535328142282 24 S 36 0.1688554 0.444634542185 H 26 S 37 3.4252509 0.154328967295 26 S 38 0.6239137 0.535328142282 26 S 39 0.1688554 0.444634542185 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.9370013952 *** WARNING *** KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE. PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES. LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8817800000 0.3641930000 0.0000000000 C 6.0 2.8821280000 0.5345080000 0.0000000000 C 6.0 1.4141670000 0.2368060000 0.0000000000 C 6.0 0.4890110000 1.3167510000 0.0000000000 C 6.0 -0.8944760000 1.0867980000 0.0000000000 H 1.0 -4.9319230000 0.0481540000 0.0000000000 H 1.0 -3.7014420000 1.4452290000 0.0000000000 H 1.0 3.1328930000 1.6065580000 0.0000000000 H 1.0 0.8686350000 2.3478020000 0.0000000000 H 1.0 -1.5869390000 1.9376420000 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8817800000 -0.3641930000 0.0000000000 C 6.0 -3.8817800000 0.3641930000 0.0000000000 C 6.0 -2.8821280000 -0.5345080000 0.0000000000 C 6.0 2.8821280000 0.5345080000 0.0000000000 C 6.0 -1.4141670000 -0.2368060000 0.0000000000 C 6.0 1.4141670000 0.2368060000 0.0000000000 C 6.0 -0.4890110000 -1.3167510000 0.0000000000 C 6.0 0.4890110000 1.3167510000 0.0000000000 C 6.0 0.8944760000 -1.0867980000 0.0000000000 C 6.0 -0.8944760000 1.0867980000 0.0000000000 H 1.0 4.9319230000 -0.0481540000 0.0000000000 H 1.0 -4.9319230000 0.0481540000 0.0000000000 H 1.0 3.7014420000 -1.4452290000 0.0000000000 H 1.0 -3.7014420000 1.4452290000 0.0000000000 H 1.0 -3.1328930000 -1.6065580000 0.0000000000 H 1.0 3.1328930000 1.6065580000 0.0000000000 H 1.0 -0.8686350000 -2.3478020000 0.0000000000 H 1.0 0.8686350000 2.3478020000 0.0000000000 H 1.0 1.5869390000 -1.9376420000 0.0000000000 H 1.0 -1.5869390000 1.9376420000 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 3387 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 5884 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 18 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =13103 II,JST,KST,LST = 21 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 22 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 23 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 24 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 25 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 26 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 27 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 28 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 29 1 1 1 NREC = 20 INTLOC =10285 II,JST,KST,LST = 30 1 1 1 NREC = 20 INTLOC =10285 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.14% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 445.9370013952 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708602 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4387730800 -379.4387730800 0.191911905 0.665502417 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7614507861 -0.3226777061 0.050332387 0.036502236 3 2 0 -379.7682855718 -0.0068347856 0.016935301 0.010715949 4 3 0 -379.7688446162 -0.0005590444 0.006148606 0.005596035 5 4 0 -379.7689587500 -0.0001141338 0.001361840 0.001078740 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0439700973 -2.2750113473 0.045542402 0.095737532 7 6 0 -382.0515864859 -0.0076163886 0.014677903 0.006138805 8 7 0 -382.0518251774 -0.0002386915 0.006629223 0.003081004 9 8 0 -382.0519124284 -0.0000872510 0.003369882 0.001952943 10 9 0 -382.0519243779 -0.0000119496 0.000448633 0.000326072 11 10 0 -382.0519245505 -0.0000001726 0.000181393 0.000111825 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -382.0506345811 0.0012899694 0.000365764 0.000421479 13 12 0 -382.0506352652 -0.0000006841 0.000202546 0.000077309 14 13 0 -382.0506352976 -0.0000000324 0.000194473 0.000091672 15 14 0 -382.0506353261 -0.0000000285 0.000078406 0.000043080 16 15 0 -382.0506353329 -0.0000000068 0.000008318 0.000006379 17 16 0 -382.0506353331 -0.0000000002 0.000000691 0.000000474 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 32.8 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506353331 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262594550 TOTAL ELECTRON NUMBER = 69.9994041522 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 BU AG BU AG AG 1 C 1 S -0.000179 0.000193 -0.008121 -0.008115 -0.000287 2 C 1 S -0.000471 0.000474 -0.007619 -0.007617 -0.000050 3 C 1 X 0.000281 -0.000288 0.003442 0.003441 0.000009 4 C 1 Y 0.000007 -0.000006 -0.003046 -0.003046 0.000034 5 C 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 2 S 0.000179 0.000193 0.008121 -0.008115 -0.000287 7 C 2 S 0.000471 0.000474 0.007619 -0.007617 -0.000050 8 C 2 X 0.000281 0.000288 0.003442 -0.003441 -0.000009 9 C 2 Y 0.000007 0.000006 -0.003046 0.003046 -0.000034 10 C 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 3 S -0.027055 -0.027420 -0.699777 0.699692 -0.000805 12 C 3 S -0.006710 -0.006779 -0.030786 0.030768 -0.000042 13 C 3 X -0.003973 -0.004012 0.001086 -0.001096 -0.000033 14 C 3 Y -0.000905 -0.000913 -0.000751 0.000749 0.000108 15 C 3 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 C 4 S 0.027055 -0.027420 0.699777 0.699692 -0.000805 17 C 4 S 0.006710 -0.006779 0.030786 0.030768 -0.000042 18 C 4 X -0.003973 0.004012 0.001086 0.001096 0.000033 19 C 4 Y -0.000905 0.000913 -0.000751 -0.000749 -0.000108 20 C 4 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 C 5 S 0.699296 0.699293 -0.027511 0.027744 0.003164 22 C 5 S 0.031568 0.031360 0.004098 -0.004056 -0.000783 23 C 5 X 0.000908 0.000632 -0.004163 0.004131 0.000548 24 C 5 Y 0.000020 -0.000032 -0.000669 0.000654 -0.005256 25 C 5 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 C 6 S -0.699296 0.699293 0.027511 0.027744 0.003164 27 C 6 S -0.031568 0.031360 -0.004098 -0.004056 -0.000783 28 C 6 X 0.000908 -0.000632 -0.004163 -0.004131 -0.000548 29 C 6 Y 0.000020 0.000032 -0.000669 -0.000654 0.005256 30 C 6 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 C 7 S -0.018919 -0.019391 0.011739 -0.014706 -0.439535 32 C 7 S -0.007746 -0.006930 0.000679 -0.000684 -0.024455 33 C 7 X 0.002628 0.002997 0.000019 0.000063 -0.003664 34 C 7 Y -0.003534 -0.003322 0.000133 -0.000189 -0.001021 35 C 7 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 C 8 S 0.018919 -0.019391 -0.011739 -0.014706 -0.439535 37 C 8 S 0.007746 -0.006930 -0.000679 -0.000684 -0.024455 38 C 8 X 0.002628 -0.002997 0.000019 -0.000063 0.003664 39 C 8 Y -0.003534 0.003322 0.000133 0.000189 0.001021 40 C 8 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 41 C 9 S 0.019229 -0.019559 -0.009598 -0.010999 0.544784 42 C 9 S 0.007710 -0.006873 -0.000548 -0.000421 0.028104 43 C 9 X 0.001323 -0.001753 0.000096 -0.000006 -0.003239 44 C 9 Y 0.004169 -0.004069 -0.000129 -0.000211 -0.000074 45 C 9 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 C 10 S -0.019229 -0.019559 0.009598 -0.010999 0.544784 47 C 10 S -0.007710 -0.006873 0.000548 -0.000421 0.028104 48 C 10 X 0.001323 0.001753 0.000096 0.000006 0.003239 49 C 10 Y 0.004169 0.004069 -0.000129 0.000211 0.000074 50 C 10 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 51 H 11 S 0.000028 -0.000027 0.000217 0.000217 -0.000004 52 H 12 S -0.000028 -0.000027 -0.000217 0.000217 -0.000004 53 H 13 S 0.000149 -0.000141 0.000186 0.000187 0.000155 54 H 14 S -0.000149 -0.000141 -0.000186 0.000187 0.000155 55 H 15 S 0.000323 0.000334 0.006419 -0.006417 -0.000004 56 H 16 S -0.000323 0.000334 -0.006419 -0.006417 -0.000004 57 H 17 S 0.000336 0.000223 -0.000102 0.000108 0.004065 58 H 18 S -0.000336 0.000223 0.000102 0.000108 0.004065 59 H 19 S -0.000334 0.000223 -0.000044 -0.000058 -0.005044 60 H 20 S 0.000334 0.000223 0.000044 -0.000058 -0.005044 6 7 8 9 10 -10.0029 -10.0022 -10.0021 -9.9882 -9.9882 BU BU AG BU AG 1 C 1 S -0.000934 -0.000216 -0.001150 0.700477 0.700477 2 C 1 S -0.000278 0.000026 -0.000326 0.030866 0.030865 3 C 1 X 0.000142 -0.000010 0.000184 -0.000936 -0.000935 4 C 1 Y -0.000027 0.000052 -0.000053 0.000889 0.000889 5 C 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 6 C 2 S 0.000934 0.000216 -0.001150 -0.700477 0.700477 7 C 2 S 0.000278 -0.000026 -0.000326 -0.030866 0.030865 8 C 2 X 0.000142 -0.000010 -0.000184 -0.000936 0.000935 9 C 2 Y -0.000027 0.000052 0.000053 0.000889 -0.000889 10 C 2 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 11 C 3 S -0.013731 0.003323 0.017291 -0.009014 0.009018 12 C 3 S -0.000730 0.000172 0.000751 0.006893 -0.006893 13 C 3 X 0.000053 -0.000024 -0.000187 -0.003378 0.003378 14 C 3 Y -0.000055 -0.000008 0.000024 0.003084 -0.003083 15 C 3 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 4 S 0.013731 -0.003323 0.017291 0.009014 0.009018 17 C 4 S 0.000730 -0.000172 0.000751 -0.006893 -0.006893 18 C 4 X 0.000053 -0.000024 0.000187 -0.003378 -0.003378 19 C 4 Y -0.000055 -0.000008 -0.000024 0.003084 0.003083 20 C 4 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 21 C 5 S -0.028759 0.003559 0.029519 -0.000176 0.000177 22 C 5 S 0.008159 -0.001066 -0.007496 -0.000159 0.000158 23 C 5 X 0.003085 -0.001264 -0.003077 0.000049 -0.000048 24 C 5 Y 0.001209 0.005009 0.000037 -0.000023 0.000024 25 C 5 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 6 S 0.028759 -0.003559 0.029519 0.000176 0.000177 27 C 6 S -0.008159 0.001066 -0.007496 0.000159 0.000158 28 C 6 X 0.003085 -0.001264 0.003077 0.000049 0.000048 29 C 6 Y 0.001209 0.005009 -0.000037 -0.000023 -0.000024 30 C 6 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 7 S -0.426807 0.554945 0.544894 -0.000276 0.000567 32 C 7 S -0.024162 0.020486 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0.255023 -0.219083 5 C 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 C 2 S 0.031329 -0.049025 0.071305 -0.041667 -0.009601 7 C 2 S -0.227088 0.366709 -0.538027 0.325706 0.081896 8 C 2 X -0.534266 0.199580 -0.540459 0.319818 0.001880 9 C 2 Y -0.170080 -0.580370 0.394541 -0.255023 -0.219083 10 C 2 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 3 S -0.041102 0.041860 -0.061535 0.027380 -0.012733 12 C 3 S 0.285288 -0.328076 0.466563 -0.217569 0.078380 13 C 3 X 0.172632 0.663087 -0.464878 0.319296 0.360538 14 C 3 Y 0.549258 -0.111136 0.607998 -0.429811 0.021684 15 C 3 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 C 4 S -0.041102 0.041860 0.061535 0.027380 0.012733 17 C 4 S 0.285288 -0.328076 -0.466563 -0.217569 -0.078380 18 C 4 X -0.172632 -0.663087 -0.464878 -0.319296 0.360538 19 C 4 Y -0.549258 0.111136 0.607998 0.429811 0.021684 20 C 4 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C 5 S 0.015101 0.016605 -0.020054 0.004990 -0.044146 22 C 5 S -0.090615 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-0.568314 40 C 8 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 C 9 S -0.031817 0.016583 0.020740 0.007584 -0.056755 42 C 9 S 0.218889 -0.120170 -0.154837 -0.051450 0.413834 43 C 9 X -0.305166 0.449262 -0.214110 -0.411044 -0.395891 44 C 9 Y -0.172787 -0.021832 -0.046630 -0.435995 0.496518 45 C 9 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 46 C 10 S -0.031817 0.016583 -0.020740 0.007584 0.056755 47 C 10 S 0.218889 -0.120170 0.154837 -0.051450 -0.413834 48 C 10 X 0.305166 -0.449262 -0.214110 0.411044 -0.395891 49 C 10 Y 0.172787 0.021832 -0.046630 0.435995 0.496518 50 C 10 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 51 H 11 S -0.330704 -0.115750 0.093271 0.047885 0.064756 52 H 12 S -0.330704 -0.115750 -0.093271 0.047885 -0.064756 53 H 13 S 0.289381 0.262894 0.010069 0.032485 -0.137209 54 H 14 S 0.289381 0.262894 -0.010069 0.032485 0.137209 55 H 15 S 0.314997 0.147302 0.170958 -0.157538 0.048111 56 H 16 S 0.314997 0.147302 -0.170958 -0.157538 -0.048111 57 H 17 S 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END OF RHF CALCULATION ...... STEP CPU TIME = 35.90 TOTAL CPU TIME = 36.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.7 SECONDS, CPU UTILIZATION IS 98.80% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.6401854421 TWO ELECTRON ENERGY = 572.6525487138 NUCLEAR REPULSION ENERGY = 445.9370013952 ------------------ TOTAL ENERGY = -382.0506353331 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525487138 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4834747708 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370013952 ------------------ TOTAL POTENTIAL ENERGY = -757.8939246617 TOTAL KINETIC ENERGY = 375.8432893287 VIRIAL RATIO (V/T) = 2.0165157825 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 -0.000869 -0.000869 0.000000 2 0.000000 0.000000 -0.000869 -0.000869 0.000000 3 0.000968 0.001005 1.000113 0.999864 0.000002 4 0.000968 0.001005 1.000113 0.999864 0.000002 5 0.999028 0.998916 0.000912 0.000942 -0.000569 6 0.999028 0.998916 0.000912 0.000942 -0.000569 7 -0.000015 0.000027 0.000279 0.000439 0.394684 8 -0.000015 0.000027 0.000279 0.000439 0.394684 9 0.000014 0.000048 0.000186 0.000245 0.606464 10 0.000014 0.000048 0.000186 0.000245 0.606464 11 0.000000 0.000000 0.000002 0.000002 0.000000 12 0.000000 0.000000 0.000002 0.000002 0.000000 13 -0.000000 -0.000000 0.000001 0.000001 0.000000 14 -0.000000 -0.000000 0.000001 0.000001 0.000000 15 0.000001 0.000001 -0.000625 -0.000624 0.000000 16 0.000001 0.000001 -0.000625 -0.000624 0.000000 17 0.000002 0.000001 0.000000 -0.000000 -0.000222 18 0.000002 0.000001 0.000000 -0.000000 -0.000222 19 0.000002 0.000001 -0.000000 -0.000000 -0.000358 20 0.000002 0.000001 -0.000000 -0.000000 -0.000358 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000001 0.000000 0.000002 1.002120 1.002120 2 0.000001 0.000000 0.000002 1.002120 1.002120 3 0.000388 0.000023 0.000611 -0.000870 -0.000870 4 0.000388 0.000023 0.000611 -0.000870 -0.000870 5 0.000668 -0.000598 0.000725 0.000001 0.000001 6 0.000668 -0.000598 0.000725 0.000001 0.000001 7 0.372284 0.628058 0.605469 0.000000 0.000001 8 0.372284 0.628058 0.605469 0.000000 0.000001 9 0.627247 0.373169 0.393877 0.000001 0.000001 10 0.627247 0.373169 0.393877 0.000001 0.000001 11 -0.000000 0.000000 -0.000000 -0.000627 -0.000627 12 -0.000000 0.000000 -0.000000 -0.000627 -0.000627 13 0.000000 0.000000 0.000000 -0.000627 -0.000627 14 0.000000 0.000000 0.000000 -0.000627 -0.000627 15 -0.000001 -0.000000 -0.000001 0.000000 0.000000 16 -0.000001 -0.000000 -0.000001 0.000000 0.000000 17 -0.000213 -0.000404 -0.000407 -0.000000 -0.000000 18 -0.000213 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0.005939 18 0.017545 0.005635 0.003369 0.062674 0.005939 19 0.017762 0.007529 0.001467 0.052593 0.015972 20 0.017762 0.007529 0.001467 0.052593 0.015972 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.162263 0.043100 0.242094 0.110129 0.177556 2 0.162263 0.043100 0.242094 0.110129 0.177556 3 0.173092 0.039437 0.260495 0.084060 0.201998 4 0.173092 0.039437 0.260495 0.084060 0.201998 5 0.196369 0.225215 0.086821 0.130394 0.093374 6 0.196369 0.225215 0.086821 0.130394 0.093374 7 0.124765 0.281589 0.048567 0.170454 0.144518 8 0.124765 0.281589 0.048567 0.170454 0.144518 9 0.157724 0.226753 0.048308 0.232499 0.096960 10 0.157724 0.226753 0.048308 0.232499 0.096960 11 0.046043 0.020863 0.064454 0.037025 0.001542 12 0.046043 0.020863 0.064454 0.037025 0.001542 13 0.052516 0.002052 0.108275 0.034436 0.111585 14 0.052516 0.002052 0.108275 0.034436 0.111585 15 0.031020 0.005194 0.118359 0.048861 0.079259 16 0.031020 0.005194 0.118359 0.048861 0.079259 17 0.001904 0.125518 0.009541 0.040342 0.063412 18 0.001904 0.125518 0.009541 0.040342 0.063412 19 0.054303 0.030279 0.013088 0.111802 0.029796 20 0.054303 0.030279 0.013088 0.111802 0.029796 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.191794 0.080453 0.208575 0.363012 0.018505 2 0.191794 0.080453 0.208575 0.363012 0.018505 3 0.212365 0.053975 0.107417 0.220283 0.014454 4 0.212365 0.053975 0.107417 0.220283 0.014454 5 0.125200 0.115274 0.216648 0.009280 0.036252 6 0.125200 0.115274 0.216648 0.009280 0.036252 7 0.126208 0.213560 0.046121 0.030283 0.351433 8 0.126208 0.213560 0.046121 0.030283 0.351433 9 0.097437 0.183508 0.204788 0.069633 0.258787 10 0.097437 0.183508 0.204788 0.069633 0.258787 11 0.105044 0.034023 0.021426 0.204994 0.000615 12 0.105044 0.034023 0.021426 0.204994 0.000615 13 0.016951 0.005263 0.137752 0.001351 0.007654 14 0.016951 0.005263 0.137752 0.001351 0.007654 15 0.081534 0.002344 0.000446 0.063579 0.000689 16 0.081534 0.002344 0.000446 0.063579 0.000689 17 0.032700 0.153415 0.003886 0.000042 0.178566 18 0.032700 0.153415 0.003886 0.000042 0.178566 19 0.010769 0.158186 0.052941 0.037544 0.133044 20 0.010769 0.158186 0.052941 0.037544 0.133044 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.208912 0.257356 0.026159 0.158327 0.054621 2 0.208912 0.257356 0.026159 0.158327 0.054621 3 0.203238 0.148355 0.093056 0.199646 0.164177 4 0.203238 0.148355 0.093056 0.199646 0.164177 5 0.163525 0.031819 0.343520 0.170280 0.213617 6 0.163525 0.031819 0.343520 0.170280 0.213617 7 0.169465 0.096460 0.269216 0.015789 0.225717 8 0.169465 0.096460 0.269216 0.015789 0.225717 9 0.117860 0.063578 0.268048 0.055282 0.151165 10 0.117860 0.063578 0.268048 0.055282 0.151165 11 0.067227 0.050901 0.000000 0.105116 0.042058 12 0.067227 0.050901 0.000000 0.105116 0.042058 13 0.007648 0.185810 0.000000 0.124758 0.006152 14 0.007648 0.185810 0.000000 0.124758 0.006152 15 0.056119 0.102856 0.000000 0.159123 0.010070 16 0.056119 0.102856 0.000000 0.159123 0.010070 17 0.000104 0.062673 0.000000 0.005027 0.000871 18 0.000104 0.062673 0.000000 0.005027 0.000871 19 0.005902 0.000193 0.000000 0.006651 0.131552 20 0.005902 0.000193 0.000000 0.006651 0.131552 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.033938 0.199427 0.429734 0.000217 0.350834 2 0.033938 0.199427 0.429734 0.000217 0.350834 3 0.079745 0.382010 0.415459 0.000000 0.107398 4 0.079745 0.382010 0.415459 0.000000 0.107398 5 0.224498 0.325261 0.000636 0.000076 0.323888 6 0.224498 0.325261 0.000636 0.000076 0.323888 7 0.128067 0.046456 0.078153 0.506336 0.101212 8 0.128067 0.046456 0.078153 0.506336 0.101212 9 0.209687 0.046846 0.076018 0.493371 0.116670 10 0.209687 0.046846 0.076018 0.493371 0.116670 11 0.017603 0.000000 0.000000 0.000000 0.000000 12 0.017603 0.000000 0.000000 0.000000 0.000000 13 0.029477 0.000000 0.000000 0.000000 0.000000 14 0.029477 0.000000 0.000000 0.000000 0.000000 15 0.076013 0.000000 0.000000 0.000000 0.000000 16 0.076013 0.000000 0.000000 0.000000 0.000000 17 0.150253 0.000000 0.000000 0.000000 0.000000 18 0.150253 0.000000 0.000000 0.000000 0.000000 19 0.050717 0.000000 0.000000 0.000000 0.000000 20 0.050717 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99097 1.98568 2 C 1 S 1.17796 1.04744 3 C 1 X 0.98787 1.02542 4 C 1 Y 0.99136 1.02577 5 C 1 Z 1.00637 1.00718 6 C 2 S 1.99097 1.98568 7 C 2 S 1.17796 1.04744 8 C 2 X 0.98787 1.02542 9 C 2 Y 0.99136 1.02577 10 C 2 Z 1.00637 1.00718 11 C 3 S 1.99088 1.98539 12 C 3 S 1.16299 1.04816 13 C 3 X 0.93566 0.98649 14 C 3 Y 0.98876 1.02154 15 C 3 Z 0.99792 0.99730 16 C 4 S 1.99088 1.98539 17 C 4 S 1.16299 1.04816 18 C 4 X 0.93566 0.98649 19 C 4 Y 0.98876 1.02154 20 C 4 Z 0.99792 0.99730 21 C 5 S 1.99065 1.98480 22 C 5 S 1.14617 1.04751 23 C 5 X 0.92951 0.97549 24 C 5 Y 0.94464 0.99596 25 C 5 Z 0.99338 0.99247 26 C 6 S 1.99065 1.98480 27 C 6 S 1.14617 1.04751 28 C 6 X 0.92951 0.97549 29 C 6 Y 0.94464 0.99596 30 C 6 Z 0.99338 0.99247 31 C 7 S 1.99080 1.98530 32 C 7 S 1.16016 1.04650 33 C 7 X 0.95074 1.00346 34 C 7 Y 0.97351 1.00689 35 C 7 Z 1.00137 1.00169 36 C 8 S 1.99080 1.98530 37 C 8 S 1.16016 1.04650 38 C 8 X 0.95074 1.00346 39 C 8 Y 0.97351 1.00689 40 C 8 Z 1.00137 1.00169 41 C 9 S 1.99077 1.98525 42 C 9 S 1.15797 1.04421 43 C 9 X 0.96190 1.00752 44 C 9 Y 0.96537 1.00576 45 C 9 Z 1.00095 1.00136 46 C 10 S 1.99077 1.98525 47 C 10 S 1.15797 1.04421 48 C 10 X 0.96190 1.00752 49 C 10 Y 0.96537 1.00576 50 C 10 Z 1.00095 1.00136 51 H 11 S 0.92086 0.95507 52 H 12 S 0.92086 0.95507 53 H 13 S 0.92403 0.95707 54 H 14 S 0.92403 0.95707 55 H 15 S 0.92346 0.95907 56 H 16 S 0.92346 0.95907 57 H 17 S 0.92217 0.95790 58 H 18 S 0.92217 0.95790 59 H 19 S 0.92084 0.95636 60 H 20 S 0.92084 0.95636 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8498756 2 -0.0000000 4.8498756 3 -0.0000000 0.5860386 4.7985730 4 0.5860386 -0.0000000 0.0000001 4.7985730 5 0.0000001 -0.0237839 0.4118141 0.0000161 4.7787513 6 -0.0237839 0.0000001 0.0000161 0.4118141 -0.0098863 7 0.0000151 0.0006811 -0.0288368 0.0007473 0.4889649 8 0.0006811 0.0000151 0.0007473 -0.0288368 -0.0270723 9 -0.0040280 -0.0000068 0.0008236 -0.0241071 -0.0271786 10 -0.0000068 -0.0040280 -0.0241071 0.0008236 0.4881442 11 0.3882468 0.0000000 -0.0000000 -0.0239861 0.0000000 12 0.0000000 0.3882468 -0.0239861 -0.0000000 0.0013152 13 0.3859177 0.0000000 0.0000000 -0.0239501 -0.0000003 14 0.0000000 0.3859177 -0.0239501 0.0000000 -0.0035549 15 0.0000000 -0.0278031 0.3860964 -0.0000000 -0.0258867 16 -0.0278031 0.0000000 -0.0000000 0.3860964 -0.0000007 17 0.0000001 0.0000293 -0.0038827 -0.0000142 -0.0251579 18 0.0000293 0.0000001 -0.0000142 -0.0038827 0.0013313 19 -0.0006458 0.0000001 -0.0000152 -0.0031001 0.0013298 20 0.0000001 -0.0006458 -0.0031001 -0.0000152 -0.0247940 6 7 8 9 10 6 4.7787513 7 -0.0270723 4.8143385 8 0.4889649 -0.0108679 4.8143385 9 0.4881442 0.5088190 -0.0304962 4.8108120 10 -0.0271786 -0.0304962 0.5088190 -0.0105273 4.8108120 11 0.0013152 0.0000001 -0.0000156 0.0000186 0.0000001 12 0.0000000 -0.0000156 0.0000001 0.0000001 0.0000186 13 -0.0035549 -0.0000120 0.0000126 -0.0006070 -0.0000004 14 -0.0000003 0.0000126 -0.0000120 -0.0000004 -0.0006070 15 -0.0000007 -0.0039338 -0.0000168 0.0000218 0.0010790 16 -0.0258867 -0.0000168 -0.0039338 0.0010790 0.0000218 17 0.0013313 0.3879203 0.0000372 -0.0251750 0.0013319 18 -0.0251579 0.0000372 0.3879203 0.0013319 -0.0251750 19 -0.0247940 -0.0250498 0.0013459 0.3879988 0.0000328 20 0.0013298 0.0013459 -0.0250498 0.0000328 0.3879988 11 12 13 14 15 11 0.5840636 12 -0.0000000 0.5840636 13 -0.0236655 0.0000000 0.5872442 14 0.0000000 -0.0236655 -0.0000000 0.5872442 15 -0.0000000 -0.0051003 -0.0000000 0.0020553 0.5959145 16 -0.0051003 -0.0000000 0.0020553 -0.0000000 0.0000000 17 -0.0000000 -0.0000022 0.0000023 0.0000008 0.0010188 18 -0.0000022 -0.0000000 0.0000008 0.0000023 0.0000004 19 -0.0000172 -0.0000000 0.0005878 0.0000000 -0.0000016 20 -0.0000000 -0.0000172 0.0000000 0.0005878 0.0000194 16 17 18 19 20 16 0.5959145 17 0.0000004 0.5885279 18 0.0010188 0.0000019 0.5885279 19 0.0000194 -0.0037656 -0.0000339 0.5869439 20 -0.0000016 -0.0000339 -0.0037656 0.0000019 0.5869439 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.154537 -0.154537 6.091500 -0.091500 2 C 6.154537 -0.154537 6.091500 -0.091500 3 C 6.076217 -0.076217 6.038885 -0.038885 4 C 6.076217 -0.076217 6.038885 -0.038885 5 C 6.004351 -0.004351 5.996230 0.003770 6 C 6.004351 -0.004351 5.996230 0.003770 7 C 6.076581 -0.076581 6.043828 -0.043828 8 C 6.076581 -0.076581 6.043828 -0.043828 9 C 6.076955 -0.076955 6.044092 -0.044092 10 C 6.076955 -0.076955 6.044092 -0.044092 11 H 0.920857 0.079143 0.955069 0.044931 12 H 0.920857 0.079143 0.955069 0.044931 13 H 0.924031 0.075969 0.957067 0.042933 14 H 0.924031 0.075969 0.957067 0.042933 15 H 0.923463 0.076537 0.959069 0.040931 16 H 0.923463 0.076537 0.959069 0.040931 17 H 0.922171 0.077829 0.957898 0.042102 18 H 0.922171 0.077829 0.957898 0.042102 19 H 0.920837 0.079163 0.956362 0.043638 20 H 0.920837 0.079163 0.956362 0.043638 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 1.344 1.901 1 11 1.097 0.969 1 13 1.096 0.966 2 3 1.344 1.901 2 12 1.097 0.969 2 14 1.096 0.966 3 5 1.498 1.066 3 15 1.101 0.959 4 6 1.498 1.066 4 16 1.101 0.959 5 6 2.868 0.099 5 7 1.422 1.363 5 10 1.422 1.365 6 8 1.422 1.363 6 9 1.422 1.365 7 8 2.809 0.099 7 9 1.402 1.465 7 17 1.099 0.961 8 10 1.402 1.465 8 18 1.099 0.961 9 10 2.815 0.102 9 19 1.097 0.959 10 20 1.097 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 0.000 2 C 3.965 3.965 0.000 3 C 3.968 3.968 0.000 4 C 3.968 3.968 0.000 5 C 3.973 3.973 -0.000 6 C 3.973 3.973 -0.000 7 C 3.969 3.969 0.000 8 C 3.969 3.969 0.000 9 C 3.970 3.970 -0.000 10 C 3.970 3.970 -0.000 11 H 0.994 0.994 -0.000 12 H 0.994 0.994 -0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 H 0.994 0.994 0.000 16 H 0.994 0.994 -0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 -0.000 20 H 0.994 0.994 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 36.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.7 SECONDS, CPU UTILIZATION IS 98.80% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 36.4 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.8 SECONDS, CPU UTILIZATION IS 98.81% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.81 TOTAL CPU TIME = 52.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.7 SECONDS, CPU UTILIZATION IS 99.11% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 23038/ 6963 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 24309 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 52.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.1 SECONDS, CPU UTILIZATION IS 99.12% NSERCH= 0 ENERGY= -382.0506353 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001559 0.0001437 0.0000000 2 C 6.0 0.0001559 -0.0001437 0.0000000 3 C 6.0 0.0007695 0.0006601 0.0000000 4 C 6.0 -0.0007695 -0.0006601 0.0000000 5 C 6.0 0.0006824 -0.0003367 0.0000000 6 C 6.0 -0.0006824 0.0003367 0.0000000 7 C 6.0 -0.0011649 -0.0002534 0.0000000 8 C 6.0 0.0011649 0.0002534 0.0000000 9 C 6.0 -0.0002417 -0.0013450 0.0000000 10 C 6.0 0.0002417 0.0013450 0.0000000 11 H 1.0 0.0002690 0.0001413 0.0000000 12 H 1.0 -0.0002690 -0.0001413 0.0000000 13 H 1.0 -0.0003743 0.0003092 0.0000000 14 H 1.0 0.0003743 -0.0003092 0.0000000 15 H 1.0 -0.0006831 -0.0001917 0.0000000 16 H 1.0 0.0006831 0.0001917 0.0000000 17 H 1.0 0.0002355 -0.0000315 0.0000000 18 H 1.0 -0.0002355 0.0000315 0.0000000 19 H 1.0 0.0002470 0.0008524 0.0000000 20 H 1.0 -0.0002470 -0.0008524 0.0000000 MAXIMUM GRADIENT = 0.0013450 RMS GRADIENT = 0.0004696 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.023744 RADIUS OF STEP TAKEN= 0.02374 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8819741416 0.3652757783 -0.0000000000 C 6.0 2.8845124726 0.5358437970 0.0000000000 C 6.0 1.4162482383 0.2382845938 0.0000000000 C 6.0 0.4866087021 1.3151347881 0.0000000000 C 6.0 -0.8966813653 1.0846493322 0.0000000000 H 1.0 -4.9319852097 0.0496071779 0.0000000000 H 1.0 -3.7041798007 1.4469316572 -0.0000000000 H 1.0 3.1293240642 1.6085448073 0.0000000000 H 1.0 0.8680920772 2.3458191844 0.0000000000 H 1.0 -1.5845829499 1.9402687864 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8819741416 -0.3652757783 0.0000000000 C 6.0 -3.8819741416 0.3652757783 -0.0000000000 C 6.0 -2.8845124726 -0.5358437970 0.0000000000 C 6.0 2.8845124726 0.5358437970 0.0000000000 C 6.0 -1.4162482383 -0.2382845938 -0.0000000000 C 6.0 1.4162482383 0.2382845938 0.0000000000 C 6.0 -0.4866087021 -1.3151347881 0.0000000000 C 6.0 0.4866087021 1.3151347881 0.0000000000 C 6.0 0.8966813653 -1.0846493322 -0.0000000000 C 6.0 -0.8966813653 1.0846493322 0.0000000000 H 1.0 4.9319852097 -0.0496071779 0.0000000000 H 1.0 -4.9319852097 0.0496071779 0.0000000000 H 1.0 3.7041798007 -1.4469316572 0.0000000000 H 1.0 -3.7041798007 1.4469316572 -0.0000000000 H 1.0 -3.1293240642 -1.6085448073 -0.0000000000 H 1.0 3.1293240642 1.6085448073 0.0000000000 H 1.0 -0.8680920772 -2.3458191844 0.0000000000 H 1.0 0.8680920772 2.3458191844 0.0000000000 H 1.0 1.5845829499 -1.9402687864 0.0000000000 H 1.0 -1.5845829499 1.9402687864 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.7982433 6.7686361 1.3442270 * 5.2997441 2 C 7.7982433 0.0000000 1.3442270 * 6.7686361 2.5385211 * 3 C 6.7686361 1.3442270 * 0.0000000 5.8677221 1.4981126 * 4 C 1.3442270 * 6.7686361 5.8677221 0.0000000 4.3698761 5 C 5.2997441 2.5385211 * 1.4981126 * 4.3698761 0.0000000 6 C 2.5385211 * 5.2997441 4.3698761 1.4981126 * 2.8723082 * 7 C 4.4706541 3.7884411 2.5213562 * 3.8458523 1.4226159 * 8 C 3.7884411 4.4706541 3.8458523 2.5213562 * 2.4564153 * 9 C 3.0707444 4.9937793 3.8208133 2.5646580 * 2.4629203 * 10 C 4.9937793 3.0707444 2.5646580 * 3.8208133 1.4213036 * 11 H 1.0964351 * 8.8237185 7.8316066 2.1295299 * 6.3510367 12 H 8.8237185 1.0964351 * 2.1295299 * 7.8316066 3.5275045 13 H 1.0961707 * 7.7996043 6.6513868 2.1455193 * 5.2611416 14 H 7.7996043 1.0961707 * 2.1455193 * 6.6513868 2.8415814 * 15 H 7.1206756 2.1124511 * 1.1002819 * 6.3847187 2.1936823 * 16 H 2.1124511 * 7.1206756 6.3847187 1.1002819 * 4.9064250 17 H 5.1464241 4.0538279 2.7096055 * 4.7313869 2.1776541 * 18 H 4.0538279 5.1464241 4.7313869 2.7096055 * 3.4490293 19 H 2.7854280 * 5.9328562 4.6845729 2.7965962 * 3.4498896 20 H 5.9328562 2.7854280 * 2.7965962 * 4.6845729 2.1850472 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5385211 * 4.4706541 3.7884411 3.0707444 4.9937793 2 C 5.2997441 3.7884411 4.4706541 4.9937793 3.0707444 3 C 4.3698761 2.5213562 * 3.8458523 3.8208133 2.5646580 * 4 C 1.4981126 * 3.8458523 2.5213562 * 2.5646580 * 3.8208133 5 C 2.8723082 * 1.4226159 * 2.4564153 * 2.4629203 * 1.4213036 * 6 C 0.0000000 2.4564153 * 1.4226159 * 1.4213036 * 2.4629203 * 7 C 2.4564153 * 0.0000000 2.8045446 * 1.4023605 * 2.4345684 * 8 C 1.4226159 * 2.8045446 * 0.0000000 2.4345684 * 1.4023605 * 9 C 1.4213036 * 1.4023605 * 2.4345684 * 0.0000000 2.8146059 * 10 C 2.4629203 * 2.4345684 * 1.4023605 * 2.8146059 * 0.0000000 11 H 3.5275045 5.5644155 4.6501498 4.1659320 5.9380040 12 H 6.3510367 4.6501498 5.5644155 5.9380040 4.1659320 13 H 2.8415814 * 4.1928604 4.2404923 2.8307766 * 5.2513642 14 H 5.2611416 4.2404923 4.1928604 5.2513642 2.8307766 * 15 H 4.9064250 2.6589535 * 4.6500400 4.0599490 3.4982836 16 H 2.1936823 * 4.6500400 2.6589535 * 3.4982836 4.0599490 17 H 3.4490293 1.0990177 * 3.9035622 2.1690954 * 3.4305876 18 H 2.1776541 * 3.9035622 1.0990177 * 3.4305876 2.1690954 * 19 H 2.1850472 * 2.1634758 * 3.4355785 1.0978585 * 3.9123909 20 H 3.4498896 3.4355785 2.1634758 * 3.9123909 1.0978585 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0964351 * 8.8237185 1.0961707 * 7.7996043 7.1206756 2 C 8.8237185 1.0964351 * 7.7996043 1.0961707 * 2.1124511 * 3 C 7.8316066 2.1295299 * 6.6513868 2.1455193 * 1.1002819 * 4 C 2.1295299 * 7.8316066 2.1455193 * 6.6513868 6.3847187 5 C 6.3510367 3.5275045 5.2611416 2.8415814 * 2.1936823 * 6 C 3.5275045 6.3510367 2.8415814 * 5.2611416 4.9064250 7 C 5.5644155 4.6501498 4.1928604 4.2404923 2.6589535 * 8 C 4.6501498 5.5644155 4.2404923 4.1928604 4.6500400 9 C 4.1659320 5.9380040 2.8307766 * 5.2513642 4.0599490 10 C 5.9380040 4.1659320 5.2513642 2.8307766 * 3.4982836 11 H 0.0000000 9.8644694 1.8601134 * 8.7648716 8.2106634 12 H 9.8644694 0.0000000 8.7648716 1.8601134 * 2.4492969 * 13 H 1.8601134 * 8.7648716 0.0000000 7.9535047 6.8354147 14 H 8.7648716 1.8601134 * 7.9535047 0.0000000 3.1090827 15 H 8.2106634 2.4492969 * 6.8354147 3.1090827 0.0000000 16 H 2.4492969 * 8.2106634 3.1090827 6.8354147 7.0370691 17 H 6.2380675 4.7173398 4.6597928 4.7358582 2.3783910 * 18 H 4.7173398 6.2380675 4.7358582 4.6597928 5.6228401 19 H 3.8444380 6.8136090 2.1762519 * 6.2804569 4.7255645 20 H 6.8136090 3.8444380 6.2804569 2.1762519 * 3.8704396 16 H 17 H 18 H 19 H 20 H 1 C 2.1124511 * 5.1464241 4.0538279 2.7854280 * 5.9328562 2 C 7.1206756 4.0538279 5.1464241 5.9328562 2.7854280 * 3 C 6.3847187 2.7096055 * 4.7313869 4.6845729 2.7965962 * 4 C 1.1002819 * 4.7313869 2.7096055 * 2.7965962 * 4.6845729 5 C 4.9064250 2.1776541 * 3.4490293 3.4498896 2.1850472 * 6 C 2.1936823 * 3.4490293 2.1776541 * 2.1850472 * 3.4498896 7 C 4.6500400 1.0990177 * 3.9035622 2.1634758 * 3.4355785 8 C 2.6589535 * 3.9035622 1.0990177 * 3.4355785 2.1634758 * 9 C 3.4982836 2.1690954 * 3.4305876 1.0978585 * 3.9123909 10 C 4.0599490 3.4305876 2.1690954 * 3.9123909 1.0978585 * 11 H 2.4492969 * 6.2380675 4.7173398 3.8444380 6.8136090 12 H 8.2106634 4.7173398 6.2380675 6.8136090 3.8444380 13 H 3.1090827 4.6597928 4.7358582 2.1762519 * 6.2804569 14 H 6.8354147 4.7358582 4.6597928 6.2804569 2.1762519 * 15 H 7.0370691 2.3783910 * 5.6228401 4.7255645 3.8704396 16 H 0.0000000 5.6228401 2.3783910 * 3.8704396 4.7255645 17 H 5.6228401 0.0000000 5.0025799 2.4859779 * 4.3455620 18 H 2.3783910 * 5.0025799 0.0000000 4.3455620 2.4859779 * 19 H 3.8704396 2.4859779 * 4.3455620 0.0000000 5.0102080 20 H 4.7255645 4.3455620 2.4859779 * 5.0102080 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 52.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.2 SECONDS, CPU UTILIZATION IS 99.12% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347775 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 52.9 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 99.12% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0519008076 -382.0519008076 0.001305521 0.000959747 2 1 0 -382.0519100249 -0.0000092173 0.000943482 0.000208549 3 2 0 -382.0519097880 0.0000002369 0.000668569 0.000376271 4 3 0 -382.0519102629 -0.0000004748 0.000084338 0.000045342 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0506508680 0.0012593949 0.000381609 0.000432115 6 5 0 -382.0506515572 -0.0000006892 0.000187177 0.000085728 7 6 0 -382.0506515956 -0.0000000384 0.000158671 0.000080835 8 7 0 -382.0506516187 -0.0000000232 0.000074594 0.000040519 9 8 0 -382.0506516248 -0.0000000060 0.000010647 0.000007924 10 9 0 -382.0506516250 -0.0000000002 0.000000651 0.000000467 11 10 0 -382.0506516250 -0.0000000000 0.000000243 0.000000146 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 36.8 SECONDS ( 3.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506516250 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5260053396 TOTAL ELECTRON NUMBER = 69.9994339360 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 39.84 TOTAL CPU TIME = 92.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 93.5 SECONDS, CPU UTILIZATION IS 99.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 92.9 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 93.6 SECONDS, CPU UTILIZATION IS 99.24% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.83 TOTAL CPU TIME = 108.8 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.5 SECONDS, CPU UTILIZATION IS 99.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 109.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.9 SECONDS, CPU UTILIZATION IS 99.34% NSERCH= 1 ENERGY= -382.0506516 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0008921 -0.0005079 0.0000000 2 C 6.0 0.0008921 0.0005079 0.0000000 3 C 6.0 -0.0010069 -0.0001458 0.0000000 4 C 6.0 0.0010069 0.0001458 0.0000000 5 C 6.0 -0.0001663 -0.0006348 0.0000000 6 C 6.0 0.0001663 0.0006348 0.0000000 7 C 6.0 0.0006760 0.0000278 0.0000000 8 C 6.0 -0.0006760 -0.0000278 0.0000000 9 C 6.0 0.0000886 0.0003952 0.0000000 10 C 6.0 -0.0000886 -0.0003952 0.0000000 11 H 1.0 -0.0000180 0.0000626 0.0000000 12 H 1.0 0.0000180 -0.0000626 0.0000000 13 H 1.0 0.0001610 -0.0000045 0.0000000 14 H 1.0 -0.0001610 0.0000045 0.0000000 15 H 1.0 0.0004212 0.0000947 0.0000000 16 H 1.0 -0.0004212 -0.0000947 0.0000000 17 H 1.0 -0.0003305 -0.0000106 0.0000000 18 H 1.0 0.0003305 0.0000106 0.0000000 19 H 1.0 0.0001195 -0.0000884 0.0000000 20 H 1.0 -0.0001195 0.0000884 0.0000000 MAXIMUM GRADIENT = 0.0010069 RMS GRADIENT = 0.0003411 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000162919 PREDICTED ENERGY CHANGE WAS -0.0000321408 RATIO= 0.507 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013451 RADIUS OF STEP TAKEN= 0.01345 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8838680567 0.3637916627 -0.0000000000 C 6.0 2.8841421296 0.5351425633 0.0000000000 C 6.0 1.4163563843 0.2363889881 0.0000000000 C 6.0 0.4878668695 1.3143329366 0.0000000000 C 6.0 -0.8959020113 1.0859523434 0.0000000000 H 1.0 -4.9337116194 0.0486454571 0.0000000000 H 1.0 -3.7046884126 1.4455344773 -0.0000000000 H 1.0 3.1300650730 1.6077981805 0.0000000000 H 1.0 0.8682119721 2.3453677366 0.0000000000 H 1.0 -1.5835423325 1.9417703856 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8838680567 -0.3637916627 0.0000000000 C 6.0 -3.8838680567 0.3637916627 -0.0000000000 C 6.0 -2.8841421296 -0.5351425633 0.0000000000 C 6.0 2.8841421296 0.5351425633 0.0000000000 C 6.0 -1.4163563843 -0.2363889881 -0.0000000000 C 6.0 1.4163563843 0.2363889881 0.0000000000 C 6.0 -0.4878668695 -1.3143329366 0.0000000000 C 6.0 0.4878668695 1.3143329366 0.0000000000 C 6.0 0.8959020113 -1.0859523434 -0.0000000000 C 6.0 -0.8959020113 1.0859523434 0.0000000000 H 1.0 4.9337116194 -0.0486454571 0.0000000000 H 1.0 -4.9337116194 0.0486454571 0.0000000000 H 1.0 3.7046884126 -1.4455344773 0.0000000000 H 1.0 -3.7046884126 1.4455344773 -0.0000000000 H 1.0 -3.1300650730 -1.6077981805 -0.0000000000 H 1.0 3.1300650730 1.6077981805 0.0000000000 H 1.0 -0.8682119721 -2.3453677366 0.0000000000 H 1.0 0.8682119721 2.3453677366 0.0000000000 H 1.0 1.5835423325 -1.9417703856 0.0000000000 H 1.0 -1.5835423325 1.9417703856 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8017371 6.7701789 1.3444459 * 5.3017554 2 C 7.8017371 0.0000000 1.3444459 * 6.7701789 2.5394548 * 3 C 6.7701789 1.3444459 * 0.0000000 5.8667379 1.4978814 * 4 C 1.3444459 * 6.7701789 5.8667379 0.0000000 4.3691588 5 C 5.3017554 2.5394548 * 1.4978814 * 4.3691588 0.0000000 6 C 2.5394548 * 5.3017554 4.3691588 1.4978814 * 2.8718950 * 7 C 4.4738792 3.7879977 2.5197763 * 3.8459075 1.4226932 * 8 C 3.7879977 4.4738792 3.8459075 2.5197763 * 2.4557697 * 9 C 3.0739969 4.9947932 3.8199640 2.5653552 * 2.4633913 * 10 C 4.9947932 3.0739969 2.5653552 * 3.8199640 1.4210768 * 11 H 1.0961244 * 8.8272202 7.8329762 2.1310898 * 6.3528428 12 H 8.8272202 1.0961244 * 2.1310898 * 7.8329762 3.5288854 13 H 1.0964820 * 7.8012724 6.6514285 2.1439164 * 5.2618564 14 H 7.8012724 1.0964820 * 2.1439164 * 6.6514285 2.8399525 * 15 H 7.1233988 2.1107784 * 1.1004854 * 6.3845817 2.1948942 * 16 H 2.1107784 * 7.1233988 6.3845817 1.1004854 * 4.9062179 17 H 5.1486803 4.0538533 2.7094076 * 4.7304863 2.1790488 * 18 H 4.0538533 5.1486803 4.7304863 2.7094076 * 3.4474223 19 H 2.7895368 * 5.9336492 4.6838879 2.7976164 * 3.4507562 20 H 5.9336492 2.7895368 * 2.7976164 * 4.6838879 2.1845662 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5394548 * 4.4738792 3.7879977 3.0739969 4.9947932 2 C 5.3017554 3.7879977 4.4738792 4.9947932 3.0739969 3 C 4.3691588 2.5197763 * 3.8459075 3.8199640 2.5653552 * 4 C 1.4978814 * 3.8459075 2.5197763 * 2.5653552 * 3.8199640 5 C 2.8718950 * 1.4226932 * 2.4557697 * 2.4633913 * 1.4210768 * 6 C 0.0000000 2.4557697 * 1.4226932 * 1.4210768 * 2.4633913 * 7 C 2.4557697 * 0.0000000 2.8039152 * 1.4024885 * 2.4347201 * 8 C 1.4226932 * 2.8039152 * 0.0000000 2.4347201 * 1.4024885 * 9 C 1.4210768 * 1.4024885 * 2.4347201 * 0.0000000 2.8156228 * 10 C 2.4633913 * 2.4347201 * 1.4024885 * 2.8156228 * 0.0000000 11 H 3.5288854 5.5673583 4.6500802 4.1689222 5.9389988 12 H 6.3528428 4.6500802 5.5673583 5.9389988 4.1689222 13 H 2.8399525 * 4.1946077 4.2384914 2.8317098 * 5.2510816 14 H 5.2618564 4.2384914 4.1946077 5.2510816 2.8317098 * 15 H 4.9062179 2.6584456 * 4.6506217 4.0596470 3.4996823 16 H 2.1948942 * 4.6506217 2.6584456 * 3.4996823 4.0596470 17 H 3.4474223 1.0989518 * 3.9028655 2.1675390 * 3.4314318 18 H 2.1790488 * 3.9028655 1.0989518 * 3.4314318 2.1675390 * 19 H 2.1845662 * 2.1643507 * 3.4355078 1.0978496 * 3.9134063 20 H 3.4507562 3.4355078 2.1643507 * 3.9134063 1.0978496 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0961244 * 8.8272202 1.0964820 * 7.8012724 7.1233988 2 C 8.8272202 1.0961244 * 7.8012724 1.0964820 * 2.1107784 * 3 C 7.8329762 2.1310898 * 6.6514285 2.1439164 * 1.1004854 * 4 C 2.1310898 * 7.8329762 2.1439164 * 6.6514285 6.3845817 5 C 6.3528428 3.5288854 5.2618564 2.8399525 * 2.1948942 * 6 C 3.5288854 6.3528428 2.8399525 * 5.2618564 4.9062179 7 C 5.5673583 4.6500802 4.1946077 4.2384914 2.6584456 * 8 C 4.6500802 5.5673583 4.2384914 4.1946077 4.6506217 9 C 4.1689222 5.9389988 2.8317098 * 5.2510816 4.0596470 10 C 5.9389988 4.1689222 5.2510816 2.8317098 * 3.4996823 11 H 0.0000000 9.8679029 1.8605905 * 8.7666715 8.2131268 12 H 9.8679029 0.0000000 8.7666715 1.8605905 * 2.4488663 * 13 H 1.8605905 * 8.7666715 0.0000000 7.9534360 6.8366794 14 H 8.7666715 1.8605905 * 7.9534360 0.0000000 3.1069329 15 H 8.2131268 2.4488663 * 6.8366794 3.1069329 0.0000000 16 H 2.4488663 * 8.2131268 3.1069329 6.8366794 7.0377048 17 H 6.2399720 4.7180066 4.6605920 4.7346107 2.3790730 * 18 H 4.7180066 6.2399720 4.7346107 4.6605920 5.6226097 19 H 3.8480588 6.8144225 2.1784193 * 6.2800652 4.7254240 20 H 6.8144225 3.8480588 6.2800652 2.1784193 * 3.8718432 16 H 17 H 18 H 19 H 20 H 1 C 2.1107784 * 5.1486803 4.0538533 2.7895368 * 5.9336492 2 C 7.1233988 4.0538533 5.1486803 5.9336492 2.7895368 * 3 C 6.3845817 2.7094076 * 4.7304863 4.6838879 2.7976164 * 4 C 1.1004854 * 4.7304863 2.7094076 * 2.7976164 * 4.6838879 5 C 4.9062179 2.1790488 * 3.4474223 3.4507562 2.1845662 * 6 C 2.1948942 * 3.4474223 2.1790488 * 2.1845662 * 3.4507562 7 C 4.6506217 1.0989518 * 3.9028655 2.1643507 * 3.4355078 8 C 2.6584456 * 3.9028655 1.0989518 * 3.4355078 2.1643507 * 9 C 3.4996823 2.1675390 * 3.4314318 1.0978496 * 3.9134063 10 C 4.0596470 3.4314318 2.1675390 * 3.9134063 1.0978496 * 11 H 2.4488663 * 6.2399720 4.7180066 3.8480588 6.8144225 12 H 8.2131268 4.7180066 6.2399720 6.8144225 3.8480588 13 H 3.1069329 4.6605920 4.7346107 2.1784193 * 6.2800652 14 H 6.8366794 4.7346107 4.6605920 6.2800652 2.1784193 * 15 H 7.0377048 2.3790730 * 5.6226097 4.7254240 3.8718432 16 H 0.0000000 5.6226097 2.3790730 * 3.8718432 4.7254240 17 H 5.6226097 0.0000000 5.0018164 2.4847515 * 4.3464067 18 H 2.3790730 * 5.0018164 0.0000000 4.3464067 2.4847515 * 19 H 3.8718432 2.4847515 * 4.3464067 0.0000000 5.0112188 20 H 4.7254240 4.3464067 2.4847515 * 5.0112188 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 109.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.9 SECONDS, CPU UTILIZATION IS 99.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347693 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 109.5 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.2 SECONDS, CPU UTILIZATION IS 99.35% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0519385869 -382.0519385869 0.000763779 0.000555671 2 1 0 -382.0519420607 -0.0000034738 0.000319558 0.000112091 3 2 0 -382.0519420796 -0.0000000189 0.000200423 0.000134078 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -382.0506619754 0.0012801042 0.000352301 0.000419646 5 4 0 -382.0506626113 -0.0000006359 0.000431034 0.000133757 6 5 0 -382.0506626218 -0.0000000106 0.000309913 0.000169574 7 6 0 -382.0506627128 -0.0000000910 0.000069817 0.000039096 8 7 0 -382.0506627183 -0.0000000055 0.000009679 0.000006428 9 8 0 -382.0506627186 -0.0000000003 0.000000691 0.000000407 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 31.2 SECONDS ( 3.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506627186 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5258864019 TOTAL ELECTRON NUMBER = 69.9994366984 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 34.30 TOTAL CPU TIME = 143.8 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.6 SECONDS, CPU UTILIZATION IS 99.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 143.9 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.7 SECONDS, CPU UTILIZATION IS 99.43% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.74 TOTAL CPU TIME = 159.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 160.5 SECONDS, CPU UTILIZATION IS 99.49% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 160.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 160.9 SECONDS, CPU UTILIZATION IS 99.49% NSERCH= 2 ENERGY= -382.0506627 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002138 0.0002728 0.0000000 2 C 6.0 -0.0002138 -0.0002728 0.0000000 3 C 6.0 0.0000973 0.0001273 0.0000000 4 C 6.0 -0.0000973 -0.0001273 0.0000000 5 C 6.0 -0.0000371 0.0000192 0.0000000 6 C 6.0 0.0000371 -0.0000192 0.0000000 7 C 6.0 0.0001083 0.0001784 0.0000000 8 C 6.0 -0.0001083 -0.0001784 0.0000000 9 C 6.0 0.0001632 0.0002029 0.0000000 10 C 6.0 -0.0001632 -0.0002029 0.0000000 11 H 1.0 -0.0001518 -0.0001409 0.0000000 12 H 1.0 0.0001518 0.0001409 0.0000000 13 H 1.0 -0.0001665 -0.0001383 0.0000000 14 H 1.0 0.0001665 0.0001383 0.0000000 15 H 1.0 -0.0000034 0.0000552 0.0000000 16 H 1.0 0.0000034 -0.0000552 0.0000000 17 H 1.0 0.0000009 -0.0000816 0.0000000 18 H 1.0 -0.0000009 0.0000816 0.0000000 19 H 1.0 0.0001990 -0.0000165 0.0000000 20 H 1.0 -0.0001990 0.0000165 0.0000000 MAXIMUM GRADIENT = 0.0002728 RMS GRADIENT = 0.0001152 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000110936 PREDICTED ENERGY CHANGE WAS -0.0000106009 RATIO= 1.046 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010700 RADIUS OF STEP TAKEN= 0.01070 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8841907917 0.3637941500 -0.0000000000 C 6.0 2.8841420643 0.5348888619 -0.0000000000 C 6.0 1.4164528135 0.2353287134 -0.0000000000 C 6.0 0.4889251662 1.3142027458 0.0000000000 C 6.0 -0.8949948351 1.0866600787 0.0000000000 H 1.0 -4.9336935496 0.0463789581 0.0000000000 H 1.0 -3.7061383600 1.4454576797 -0.0000000000 H 1.0 3.1301208103 1.6076202699 0.0000000000 H 1.0 0.8693712253 2.3450570893 0.0000000000 H 1.0 -1.5819922658 1.9428406189 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8841907917 -0.3637941500 0.0000000000 C 6.0 -3.8841907917 0.3637941500 -0.0000000000 C 6.0 -2.8841420643 -0.5348888619 0.0000000000 C 6.0 2.8841420643 0.5348888619 -0.0000000000 C 6.0 -1.4164528135 -0.2353287134 0.0000000000 C 6.0 1.4164528135 0.2353287134 -0.0000000000 C 6.0 -0.4889251662 -1.3142027458 0.0000000000 C 6.0 0.4889251662 1.3142027458 0.0000000000 C 6.0 0.8949948351 -1.0866600787 -0.0000000000 C 6.0 -0.8949948351 1.0866600787 0.0000000000 H 1.0 4.9336935496 -0.0463789581 0.0000000000 H 1.0 -4.9336935496 0.0463789581 0.0000000000 H 1.0 3.7061383600 -1.4454576797 0.0000000000 H 1.0 -3.7061383600 1.4454576797 -0.0000000000 H 1.0 -3.1301208103 -1.6076202699 -0.0000000000 H 1.0 3.1301208103 1.6076202699 0.0000000000 H 1.0 -0.8693712253 -2.3450570893 -0.0000000000 H 1.0 0.8693712253 2.3450570893 0.0000000000 H 1.0 1.5819922658 -1.9428406189 0.0000000000 H 1.0 -1.5819922658 1.9428406189 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8023802 6.7704950 1.3445180 * 5.3022001 2 C 7.8023802 0.0000000 1.3445180 * 6.7704950 2.5394249 * 3 C 6.7704950 1.3445180 * 0.0000000 5.8666452 1.4979479 * 4 C 1.3445180 * 6.7704950 5.8666452 0.0000000 4.3690218 5 C 5.3022001 2.5394249 * 1.4979479 * 4.3690218 0.0000000 6 C 2.5394249 * 5.3022001 4.3690218 1.4979479 * 2.8717369 * 7 C 4.4752005 3.7872816 2.5188081 * 3.8466508 1.4227708 * 8 C 3.7872816 4.4752005 3.8466508 2.5188081 * 2.4559139 * 9 C 3.0753581 4.9944402 3.8192050 2.5663452 * 2.4632408 * 10 C 4.9944402 3.0753581 2.5663452 * 3.8192050 1.4211167 * 11 H 1.0964527 * 8.8274190 7.8330834 2.1303834 * 6.3529569 12 H 8.8274190 1.0964527 * 2.1303834 * 7.8330834 3.5285042 13 H 1.0962202 * 7.8029795 6.6528890 2.1441666 * 5.2635874 14 H 7.8029795 1.0962202 * 2.1441666 * 6.6528890 2.8403702 * 15 H 7.1237399 2.1107099 * 1.1005718 * 6.3844893 2.1954139 * 16 H 2.1107099 * 7.1237399 6.3844893 1.1005718 * 4.9058937 17 H 5.1499276 4.0530250 2.7085071 * 4.7310623 2.1795073 * 18 H 4.0530250 5.1499276 4.7310623 2.7085071 * 3.4472282 19 H 2.7916851 * 5.9329353 4.6828073 2.7990601 * 3.4505463 20 H 5.9329353 2.7916851 * 2.7990601 * 4.6828073 2.1844507 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5394249 * 4.4752005 3.7872816 3.0753581 4.9944402 2 C 5.3022001 3.7872816 4.4752005 4.9944402 3.0753581 3 C 4.3690218 2.5188081 * 3.8466508 3.8192050 2.5663452 * 4 C 1.4979479 * 3.8466508 2.5188081 * 2.5663452 * 3.8192050 5 C 2.8717369 * 1.4227708 * 2.4559139 * 2.4632408 * 1.4211167 * 6 C 0.0000000 2.4559139 * 1.4227708 * 1.4211167 * 2.4632408 * 7 C 2.4559139 * 0.0000000 2.8044084 * 1.4025014 * 2.4349610 * 8 C 1.4227708 * 2.8044084 * 0.0000000 2.4349610 * 1.4025014 * 9 C 1.4211167 * 1.4025014 * 2.4349610 * 0.0000000 2.8155610 * 10 C 2.4632408 * 2.4349610 * 1.4025014 * 2.8155610 * 0.0000000 11 H 3.5285042 5.5688572 4.6483490 4.1705242 5.9377930 12 H 6.3529569 4.6483490 5.5688572 5.9377930 4.1705242 13 H 2.8403702 * 4.1971164 4.2386538 2.8339484 * 5.2518613 14 H 5.2635874 4.2386538 4.1971164 5.2518613 2.8339484 * 15 H 4.9058937 2.6574439 * 4.6512948 4.0586889 3.5007049 16 H 2.1954139 * 4.6512948 2.6574439 * 3.5007049 4.0586889 17 H 3.4472282 1.0988175 * 3.9032232 2.1671527 * 3.4318128 18 H 2.1795073 * 3.9032232 1.0988175 * 3.4318128 2.1671527 * 19 H 2.1844507 * 2.1642284 * 3.4355680 1.0977297 * 3.9132262 20 H 3.4505463 3.4355680 2.1642284 * 3.9132262 1.0977297 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0964527 * 8.8274190 1.0962202 * 7.8029795 7.1237399 2 C 8.8274190 1.0964527 * 7.8029795 1.0962202 * 2.1107099 * 3 C 7.8330834 2.1303834 * 6.6528890 2.1441666 * 1.1005718 * 4 C 2.1303834 * 7.8330834 2.1441666 * 6.6528890 6.3844893 5 C 6.3529569 3.5285042 5.2635874 2.8403702 * 2.1954139 * 6 C 3.5285042 6.3529569 2.8403702 * 5.2635874 4.9058937 7 C 5.5688572 4.6483490 4.1971164 4.2386538 2.6574439 * 8 C 4.6483490 5.5688572 4.2386538 4.1971164 4.6512948 9 C 4.1705242 5.9377930 2.8339484 * 5.2518613 4.0586889 10 C 5.9377930 4.1705242 5.2518613 2.8339484 * 3.5007049 11 H 0.0000000 9.8678231 1.8612665 * 8.7676834 8.2135605 12 H 9.8678231 0.0000000 8.7676834 1.8612665 * 2.4471592 * 13 H 1.8612665 * 8.7676834 0.0000000 7.9560818 6.8381822 14 H 8.7676834 1.8612665 * 7.9560818 0.0000000 3.1069408 15 H 8.2135605 2.4471592 * 6.8381822 3.1069408 0.0000000 16 H 2.4471592 * 8.2135605 3.1069408 6.8381822 7.0376414 17 H 6.2417531 4.7156847 4.6631070 4.7344746 2.3779827 * 18 H 4.7156847 6.2417531 4.7344746 4.6631070 5.6231303 19 H 3.8510347 6.8125734 2.1816018 * 6.2805168 4.7240218 20 H 6.8125734 3.8510347 6.2805168 2.1816018 * 3.8733028 16 H 17 H 18 H 19 H 20 H 1 C 2.1107099 * 5.1499276 4.0530250 2.7916851 * 5.9329353 2 C 7.1237399 4.0530250 5.1499276 5.9329353 2.7916851 * 3 C 6.3844893 2.7085071 * 4.7310623 4.6828073 2.7990601 * 4 C 1.1005718 * 4.7310623 2.7085071 * 2.7990601 * 4.6828073 5 C 4.9058937 2.1795073 * 3.4472282 3.4505463 2.1844507 * 6 C 2.1954139 * 3.4472282 2.1795073 * 2.1844507 * 3.4505463 7 C 4.6512948 1.0988175 * 3.9032232 2.1642284 * 3.4355680 8 C 2.6574439 * 3.9032232 1.0988175 * 3.4355680 2.1642284 * 9 C 3.5007049 2.1671527 * 3.4318128 1.0977297 * 3.9132262 10 C 4.0586889 3.4318128 2.1671527 * 3.9132262 1.0977297 * 11 H 2.4471592 * 6.2417531 4.7156847 3.8510347 6.8125734 12 H 8.2135605 4.7156847 6.2417531 6.8125734 3.8510347 13 H 3.1069408 4.6631070 4.7344746 2.1816018 * 6.2805168 14 H 6.8381822 4.7344746 4.6631070 6.2805168 2.1816018 * 15 H 7.0376414 2.3779827 * 5.6231303 4.7240218 3.8733028 16 H 0.0000000 5.6231303 2.3779827 * 3.8733028 4.7240218 17 H 5.6231303 0.0000000 5.0020392 2.4841419 * 4.3467109 18 H 2.3779827 * 5.0020392 0.0000000 4.3467109 2.4841419 * 19 H 3.8733028 2.4841419 * 4.3467109 0.0000000 5.0109198 20 H 4.7240218 4.3467109 2.4841419 * 5.0109198 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 160.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 160.9 SECONDS, CPU UTILIZATION IS 99.49% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347662 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 160.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 161.2 SECONDS, CPU UTILIZATION IS 99.50% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0519358135 -382.0519358135 0.000584124 0.000353802 2 1 0 -382.0519375651 -0.0000017516 0.000195078 0.000077639 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -382.0506641380 0.0012734271 0.000315875 0.000402107 4 3 0 -382.0506647583 -0.0000006203 0.000441178 0.000114045 5 4 0 -382.0506647388 0.0000000195 0.000303388 0.000161387 6 5 0 -382.0506648217 -0.0000000828 0.000041795 0.000026728 7 6 0 -382.0506648251 -0.0000000034 0.000007488 0.000006151 8 7 0 -382.0506648252 -0.0000000001 0.000000959 0.000000770 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 3.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506648252 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5257751940 TOTAL ELECTRON NUMBER = 69.9994387439 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.79 TOTAL CPU TIME = 194.2 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.2 SECONDS, CPU UTILIZATION IS 98.99% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 194.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.3 SECONDS, CPU UTILIZATION IS 98.99% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.80 TOTAL CPU TIME = 210.1 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.1 SECONDS, CPU UTILIZATION IS 99.05% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 210.6 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.6 SECONDS, CPU UTILIZATION IS 99.05% NSERCH= 3 ENERGY= -382.0506648 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000740 -0.0002871 0.0000000 2 C 6.0 0.0000740 0.0002871 0.0000000 3 C 6.0 0.0001087 -0.0002060 0.0000000 4 C 6.0 -0.0001087 0.0002060 0.0000000 5 C 6.0 -0.0000199 0.0004049 0.0000000 6 C 6.0 0.0000199 -0.0004049 0.0000000 7 C 6.0 -0.0001395 -0.0000925 0.0000000 8 C 6.0 0.0001395 0.0000925 0.0000000 9 C 6.0 0.0000745 0.0001050 0.0000000 10 C 6.0 -0.0000745 -0.0001050 0.0000000 11 H 1.0 0.0000403 0.0001090 0.0000000 12 H 1.0 -0.0000403 -0.0001090 0.0000000 13 H 1.0 -0.0001413 0.0000512 0.0000000 14 H 1.0 0.0001413 -0.0000512 0.0000000 15 H 1.0 -0.0000916 -0.0000181 0.0000000 16 H 1.0 0.0000916 0.0000181 0.0000000 17 H 1.0 0.0001092 -0.0000244 0.0000000 18 H 1.0 -0.0001092 0.0000244 0.0000000 19 H 1.0 0.0001149 0.0000609 0.0000000 20 H 1.0 -0.0001149 -0.0000609 0.0000000 MAXIMUM GRADIENT = 0.0004049 RMS GRADIENT = 0.0001191 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000021066 PREDICTED ENERGY CHANGE WAS -0.0000021437 RATIO= 0.983 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013121 RADIUS OF STEP TAKEN= 0.01312 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8854924914 0.3631757838 -0.0000000000 C 6.0 2.8843781202 0.5341339272 -0.0000000000 C 6.0 1.4166416688 0.2347070826 -0.0000000000 C 6.0 0.4895280574 1.3139329782 0.0000000000 C 6.0 -0.8944725200 1.0871980249 0.0000000000 H 1.0 -4.9348582694 0.0449887431 0.0000000000 H 1.0 -3.7091043231 1.4450768713 -0.0000000000 H 1.0 3.1296662909 1.6071518876 0.0000000000 H 1.0 0.8709943667 2.3443446098 0.0000000000 H 1.0 -1.5803955415 1.9441185390 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8854924914 -0.3631757838 0.0000000000 C 6.0 -3.8854924914 0.3631757838 -0.0000000000 C 6.0 -2.8843781202 -0.5341339272 0.0000000000 C 6.0 2.8843781202 0.5341339272 -0.0000000000 C 6.0 -1.4166416688 -0.2347070826 0.0000000000 C 6.0 1.4166416688 0.2347070826 -0.0000000000 C 6.0 -0.4895280574 -1.3139329782 0.0000000000 C 6.0 0.4895280574 1.3139329782 0.0000000000 C 6.0 0.8944725200 -1.0871980249 -0.0000000000 C 6.0 -0.8944725200 1.0871980249 0.0000000000 H 1.0 4.9348582694 -0.0449887431 0.0000000000 H 1.0 -4.9348582694 0.0449887431 0.0000000000 H 1.0 3.7091043231 -1.4450768713 0.0000000000 H 1.0 -3.7091043231 1.4450768713 -0.0000000000 H 1.0 -3.1296662909 -1.6071518876 -0.0000000000 H 1.0 3.1296662909 1.6071518876 0.0000000000 H 1.0 -0.8709943667 -2.3443446098 -0.0000000000 H 1.0 0.8709943667 2.3443446098 0.0000000000 H 1.0 1.5803955415 -1.9441185390 0.0000000000 H 1.0 -1.5803955415 1.9441185390 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8048571 6.7720289 1.3443938 * 5.3036903 2 C 7.8048571 0.0000000 1.3443938 * 6.7720289 2.5402142 * 3 C 6.7720289 1.3443938 * 0.0000000 5.8668343 1.4979675 * 4 C 1.3443938 * 6.7720289 5.8668343 0.0000000 4.3691976 5 C 5.3036903 2.5402142 * 1.4979675 * 4.3691976 0.0000000 6 C 2.5402142 * 5.3036903 4.3691976 1.4979675 * 2.8719060 * 7 C 4.4771357 3.7875148 2.5186094 * 3.8468941 1.4227678 * 8 C 3.7875148 4.4771357 3.8468941 2.5186094 * 2.4559660 * 9 C 3.0774029 4.9951626 3.8191088 2.5667960 * 2.4633290 * 10 C 4.9951626 3.0774029 2.5667960 * 3.8191088 1.4213000 * 11 H 1.0965453 * 8.8297897 7.8345211 2.1306928 * 6.3543327 12 H 8.8297897 1.0965453 * 2.1306928 * 7.8345211 3.5293169 13 H 1.0961855 * 7.8068994 6.6561121 2.1441662 * 5.2667131 14 H 7.8068994 1.0961855 * 2.1441662 * 6.6561121 2.8420167 * 15 H 7.1246003 2.1103233 * 1.1006970 * 6.3838731 2.1950075 * 16 H 2.1103233 * 7.1246003 6.3838731 1.1006970 * 4.9052381 17 H 5.1525913 4.0518965 2.7075038 * 4.7316447 2.1790598 * 18 H 4.0518965 5.1525913 4.7316447 2.7075038 * 3.4474318 19 H 2.7951479 * 5.9329199 4.6821214 2.8003760 * 3.4502637 20 H 5.9329199 2.7951479 * 2.8003760 * 4.6821214 2.1849706 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5402142 * 4.4771357 3.7875148 3.0774029 4.9951626 2 C 5.3036903 3.7875148 4.4771357 4.9951626 3.0774029 3 C 4.3691976 2.5186094 * 3.8468941 3.8191088 2.5667960 * 4 C 1.4979675 * 3.8468941 2.5186094 * 2.5667960 * 3.8191088 5 C 2.8719060 * 1.4227678 * 2.4559660 * 2.4633290 * 1.4213000 * 6 C 0.0000000 2.4559660 * 1.4227678 * 1.4213000 * 2.4633290 * 7 C 2.4559660 * 0.0000000 2.8043235 * 1.4024501 * 2.4350380 * 8 C 1.4227678 * 2.8043235 * 0.0000000 2.4350380 * 1.4024501 * 9 C 1.4213000 * 1.4024501 * 2.4350380 * 0.0000000 2.8157277 * 10 C 2.4633290 * 2.4350380 * 1.4024501 * 2.8157277 * 0.0000000 11 H 3.5293169 5.5708336 4.6484007 4.1726391 5.9382611 12 H 6.3543327 4.6484007 5.5708336 5.9382611 4.1726391 13 H 2.8420167 * 4.2006800 4.2400244 2.8372926 * 5.2540780 14 H 5.2667131 4.2400244 4.2006800 5.2540780 2.8372926 * 15 H 4.9052381 2.6563711 * 4.6509466 4.0575911 3.5008017 16 H 2.1950075 * 4.6509466 2.6563711 * 3.5008017 4.0575911 17 H 3.4474318 1.0987560 * 3.9030778 2.1673234 * 3.4316230 18 H 2.1790598 * 3.9030778 1.0987560 * 3.4316230 2.1673234 * 19 H 2.1849706 * 2.1637277 * 3.4358247 1.0976353 * 3.9132917 20 H 3.4502637 3.4358247 2.1637277 * 3.9132917 1.0976353 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0965453 * 8.8297897 1.0961855 * 7.8068994 7.1246003 2 C 8.8297897 1.0965453 * 7.8068994 1.0961855 * 2.1103233 * 3 C 7.8345211 2.1306928 * 6.6561121 2.1441662 * 1.1006970 * 4 C 2.1306928 * 7.8345211 2.1441662 * 6.6561121 6.3838731 5 C 6.3543327 3.5293169 5.2667131 2.8420167 * 2.1950075 * 6 C 3.5293169 6.3543327 2.8420167 * 5.2667131 4.9052381 7 C 5.5708336 4.6484007 4.2006800 4.2400244 2.6563711 * 8 C 4.6484007 5.5708336 4.2400244 4.2006800 4.6509466 9 C 4.1726391 5.9382611 2.8372926 * 5.2540780 4.0575911 10 C 5.9382611 4.1726391 5.2540780 2.8372926 * 3.5008017 11 H 0.0000000 9.8701267 1.8608384 * 8.7714528 8.2144330 12 H 9.8701267 0.0000000 8.7714528 1.8608384 * 2.4470976 * 13 H 1.8608384 * 8.7714528 0.0000000 7.9613321 6.8406909 14 H 8.7714528 1.8608384 * 7.9613321 0.0000000 3.1067425 15 H 8.2144330 2.4470976 * 6.8406909 3.1067425 0.0000000 16 H 2.4470976 * 8.2144330 3.1067425 6.8406909 7.0364048 17 H 6.2445946 4.7142236 4.6675461 4.7344042 2.3759318 * 18 H 4.7142236 6.2445946 4.7344042 4.6675461 5.6231317 19 H 3.8547522 6.8121274 2.1864226 * 6.2821536 4.7221001 20 H 6.8121274 3.8547522 6.2821536 2.1864226 * 3.8745015 16 H 17 H 18 H 19 H 20 H 1 C 2.1103233 * 5.1525913 4.0518965 2.7951479 * 5.9329199 2 C 7.1246003 4.0518965 5.1525913 5.9329199 2.7951479 * 3 C 6.3838731 2.7075038 * 4.7316447 4.6821214 2.8003760 * 4 C 1.1006970 * 4.7316447 2.7075038 * 2.8003760 * 4.6821214 5 C 4.9052381 2.1790598 * 3.4474318 3.4502637 2.1849706 * 6 C 2.1950075 * 3.4474318 2.1790598 * 2.1849706 * 3.4502637 7 C 4.6509466 1.0987560 * 3.9030778 2.1637277 * 3.4358247 8 C 2.6563711 * 3.9030778 1.0987560 * 3.4358247 2.1637277 * 9 C 3.5008017 2.1673234 * 3.4316230 1.0976353 * 3.9132917 10 C 4.0575911 3.4316230 2.1673234 * 3.9132917 1.0976353 * 11 H 2.4470976 * 6.2445946 4.7142236 3.8547522 6.8121274 12 H 8.2144330 4.7142236 6.2445946 6.8121274 3.8547522 13 H 3.1067425 4.6675461 4.7344042 2.1864226 * 6.2821536 14 H 6.8406909 4.7344042 4.6675461 6.2821536 2.1864226 * 15 H 7.0364048 2.3759318 * 5.6231317 4.7221001 3.8745015 16 H 0.0000000 5.6231317 2.3759318 * 3.8745015 4.7221001 17 H 5.6231317 0.0000000 5.0018328 2.4838465 * 4.3467420 18 H 2.3759318 * 5.0018328 0.0000000 4.3467420 2.4838465 * 19 H 3.8745015 2.4838465 * 4.3467420 0.0000000 5.0108869 20 H 4.7221001 4.3467420 2.4838465 * 5.0108869 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 210.6 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.6 SECONDS, CPU UTILIZATION IS 99.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347575 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 210.9 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.9 SECONDS, CPU UTILIZATION IS 99.06% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0519308322 -382.0519308322 0.000581031 0.000446018 2 1 0 -382.0519328696 -0.0000020374 0.000205251 0.000080434 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -382.0506664004 0.0012664692 0.000298572 0.000384116 4 3 0 -382.0506670333 -0.0000006330 0.000318513 0.000079429 5 4 0 -382.0506670248 0.0000000085 0.000245753 0.000120284 6 5 0 -382.0506670737 -0.0000000489 0.000048920 0.000031042 7 6 0 -382.0506670776 -0.0000000039 0.000002935 0.000001475 8 7 0 -382.0506670776 -0.0000000000 0.000001206 0.000000858 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.9 SECONDS ( 3.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506670776 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5256847153 TOTAL ELECTRON NUMBER = 69.9994465097 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.97 TOTAL CPU TIME = 244.8 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 246.9 SECONDS, CPU UTILIZATION IS 99.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 245.0 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 247.1 SECONDS, CPU UTILIZATION IS 99.15% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.75 TOTAL CPU TIME = 260.7 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 262.8 SECONDS, CPU UTILIZATION IS 99.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 261.2 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 263.2 SECONDS, CPU UTILIZATION IS 99.21% NSERCH= 4 ENERGY= -382.0506671 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001881 -0.0000321 0.0000000 2 C 6.0 0.0001881 0.0000321 0.0000000 3 C 6.0 0.0000790 0.0001679 0.0000000 4 C 6.0 -0.0000790 -0.0001679 0.0000000 5 C 6.0 -0.0000220 0.0001385 0.0000000 6 C 6.0 0.0000220 -0.0001385 0.0000000 7 C 6.0 -0.0000287 -0.0001703 0.0000000 8 C 6.0 0.0000287 0.0001703 0.0000000 9 C 6.0 0.0000643 -0.0000242 0.0000000 10 C 6.0 -0.0000643 0.0000242 0.0000000 11 H 1.0 0.0001394 0.0000373 0.0000000 12 H 1.0 -0.0001394 -0.0000373 0.0000000 13 H 1.0 -0.0000615 0.0000966 0.0000000 14 H 1.0 0.0000615 -0.0000966 0.0000000 15 H 1.0 -0.0001054 -0.0000936 0.0000000 16 H 1.0 0.0001054 0.0000936 0.0000000 17 H 1.0 0.0000592 0.0000455 0.0000000 18 H 1.0 -0.0000592 -0.0000455 0.0000000 19 H 1.0 -0.0000253 0.0000688 0.0000000 20 H 1.0 0.0000253 -0.0000688 0.0000000 MAXIMUM GRADIENT = 0.0001881 RMS GRADIENT = 0.0000795 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000022524 PREDICTED ENERGY CHANGE WAS -0.0000017819 RATIO= 1.264 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010212 RADIUS OF STEP TAKEN= 0.01021 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8865578179 0.3629768281 0.0000000000 C 6.0 2.8847522595 0.5336707119 0.0000000000 C 6.0 1.4169666781 0.2340945253 -0.0000000000 C 6.0 0.4900133179 1.3133772669 0.0000000000 C 6.0 -0.8941248161 1.0876586479 0.0000000000 H 1.0 -4.9354206252 0.0437140648 0.0000000000 H 1.0 -3.7114871057 1.4451919563 -0.0000000000 H 1.0 3.1289229725 1.6068089042 0.0000000000 H 1.0 0.8720593666 2.3436775882 0.0000000000 H 1.0 -1.5794811750 1.9451171797 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8865578179 -0.3629768281 0.0000000000 C 6.0 -3.8865578179 0.3629768281 0.0000000000 C 6.0 -2.8847522595 -0.5336707119 -0.0000000000 C 6.0 2.8847522595 0.5336707119 0.0000000000 C 6.0 -1.4169666781 -0.2340945253 0.0000000000 C 6.0 1.4169666781 0.2340945253 -0.0000000000 C 6.0 -0.4900133179 -1.3133772669 0.0000000000 C 6.0 0.4900133179 1.3133772669 0.0000000000 C 6.0 0.8941248161 -1.0876586479 -0.0000000000 C 6.0 -0.8941248161 1.0876586479 0.0000000000 H 1.0 4.9354206252 -0.0437140648 0.0000000000 H 1.0 -4.9354206252 0.0437140648 0.0000000000 H 1.0 3.7114871057 -1.4451919563 0.0000000000 H 1.0 -3.7114871057 1.4451919563 -0.0000000000 H 1.0 -3.1289229725 -1.6068089042 -0.0000000000 H 1.0 3.1289229725 1.6068089042 0.0000000000 H 1.0 -0.8720593666 -2.3436775882 -0.0000000000 H 1.0 0.8720593666 2.3436775882 0.0000000000 H 1.0 1.5794811750 -1.9451171797 0.0000000000 H 1.0 -1.5794811750 1.9451171797 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8069415 6.7734612 1.3444669 * 5.3050903 2 C 7.8069415 0.0000000 1.3444669 * 6.7734612 2.5407429 * 3 C 6.7734612 1.3444669 * 0.0000000 5.8674015 1.4980455 * 4 C 1.3444669 * 6.7734612 5.8674015 0.0000000 4.3696967 5 C 5.3050903 2.5407429 * 1.4980455 * 4.3696967 0.0000000 6 C 2.5407429 * 5.3050903 4.3696967 1.4980455 * 2.8723473 * 7 C 4.4785752 3.7877008 2.5184751 * 3.8471586 1.4227065 * 8 C 3.7877008 4.4785752 3.8471586 2.5184751 * 2.4558586 * 9 C 3.0789315 4.9959253 3.8192689 2.5673540 * 2.4636793 * 10 C 4.9959253 3.0789315 2.5673540 * 3.8192689 1.4214060 * 11 H 1.0963767 * 8.8313476 7.8355065 2.1304023 * 6.3552395 12 H 8.8313476 1.0963767 * 2.1304023 * 7.8355065 3.5294045 13 H 1.0962843 * 7.8102344 6.6589222 2.1446184 * 5.2695157 14 H 7.8102344 1.0962843 * 2.1446184 * 6.6589222 2.8433830 * 15 H 7.1248922 2.1104659 * 1.1005657 * 6.3832549 2.1943425 * 16 H 2.1104659 * 7.1248922 6.3832549 1.1005657 * 4.9044916 17 H 5.1543780 4.0513182 2.7068538 * 4.7320996 2.1788219 * 18 H 4.0513182 5.1543780 4.7320996 2.7068538 * 3.4473975 19 H 2.7974579 * 5.9333701 4.6820467 2.8014500 * 3.4505504 20 H 5.9333701 2.7974579 * 2.8014500 * 4.6820467 2.1852631 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5407429 * 4.4785752 3.7877008 3.0789315 4.9959253 2 C 5.3050903 3.7877008 4.4785752 4.9959253 3.0789315 3 C 4.3696967 2.5184751 * 3.8471586 3.8192689 2.5673540 * 4 C 1.4980455 * 3.8471586 2.5184751 * 2.5673540 * 3.8192689 5 C 2.8723473 * 1.4227065 * 2.4558586 * 2.4636793 * 1.4214060 * 6 C 0.0000000 2.4558586 * 1.4227065 * 1.4214060 * 2.4636793 * 7 C 2.4558586 * 0.0000000 2.8036212 * 1.4024219 * 2.4348059 * 8 C 1.4227065 * 2.8036212 * 0.0000000 2.4348059 * 1.4024219 * 9 C 1.4214060 * 1.4024219 * 2.4348059 * 0.0000000 2.8159975 * 10 C 2.4636793 * 2.4348059 * 1.4024219 * 2.8159975 * 0.0000000 11 H 3.5294045 5.5720174 4.6479397 4.1739540 5.9383166 12 H 6.3552395 4.6479397 5.5720174 5.9383166 4.1739540 13 H 2.8433830 * 4.2035676 4.2411788 2.8399578 * 5.2561386 14 H 5.2695157 4.2411788 4.2035676 5.2561386 2.8399578 * 15 H 4.9044916 2.6551735 * 4.6501814 4.0564061 3.5006397 16 H 2.1943425 * 4.6501814 2.6551735 * 3.5006397 4.0564061 17 H 3.4473975 1.0988530 * 3.9024726 2.1672541 * 3.4314072 18 H 2.1788219 * 3.9024726 1.0988530 * 3.4314072 2.1672541 * 19 H 2.1852631 * 2.1637705 * 3.4358007 1.0977014 * 3.9136244 20 H 3.4505504 3.4358007 2.1637705 * 3.9136244 1.0977014 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0963767 * 8.8313476 1.0962843 * 7.8102344 7.1248922 2 C 8.8313476 1.0963767 * 7.8102344 1.0962843 * 2.1104659 * 3 C 7.8355065 2.1304023 * 6.6589222 2.1446184 * 1.1005657 * 4 C 2.1304023 * 7.8355065 2.1446184 * 6.6589222 6.3832549 5 C 6.3552395 3.5294045 5.2695157 2.8433830 * 2.1943425 * 6 C 3.5294045 6.3552395 2.8433830 * 5.2695157 4.9044916 7 C 5.5720174 4.6479397 4.2035676 4.2411788 2.6551735 * 8 C 4.6479397 5.5720174 4.2411788 4.2035676 4.6501814 9 C 4.1739540 5.9383166 2.8399578 * 5.2561386 4.0564061 10 C 5.9383166 4.1739540 5.2561386 2.8399578 * 3.5006397 11 H 0.0000000 9.8712284 1.8606863 * 8.7741583 8.2144326 12 H 9.8712284 0.0000000 8.7741583 1.8606863 * 2.4469695 * 13 H 1.8606863 * 8.7741583 0.0000000 7.9658562 6.8423191 14 H 8.7741583 1.8606863 * 7.9658562 0.0000000 3.1071032 15 H 8.2144326 2.4469695 * 6.8423191 3.1071032 0.0000000 16 H 2.4469695 * 8.2144326 3.1071032 6.8423191 7.0347690 17 H 6.2463314 4.7128063 4.6707788 4.7347526 2.3741122 * 18 H 4.7128063 6.2463314 4.7347526 4.6707788 5.6226509 19 H 3.8571574 6.8117102 2.1898344 * 6.2839909 4.7205426 20 H 6.8117102 3.8571574 6.2839909 2.1898344 * 3.8751708 16 H 17 H 18 H 19 H 20 H 1 C 2.1104659 * 5.1543780 4.0513182 2.7974579 * 5.9333701 2 C 7.1248922 4.0513182 5.1543780 5.9333701 2.7974579 * 3 C 6.3832549 2.7068538 * 4.7320996 4.6820467 2.8014500 * 4 C 1.1005657 * 4.7320996 2.7068538 * 2.8014500 * 4.6820467 5 C 4.9044916 2.1788219 * 3.4473975 3.4505504 2.1852631 * 6 C 2.1943425 * 3.4473975 2.1788219 * 2.1852631 * 3.4505504 7 C 4.6501814 1.0988530 * 3.9024726 2.1637705 * 3.4358007 8 C 2.6551735 * 3.9024726 1.0988530 * 3.4358007 2.1637705 * 9 C 3.5006397 2.1672541 * 3.4314072 1.0977014 * 3.9136244 10 C 4.0564061 3.4314072 2.1672541 * 3.9136244 1.0977014 * 11 H 2.4469695 * 6.2463314 4.7128063 3.8571574 6.8117102 12 H 8.2144326 4.7128063 6.2463314 6.8117102 3.8571574 13 H 3.1071032 4.6707788 4.7347526 2.1898344 * 6.2839909 14 H 6.8423191 4.7347526 4.6707788 6.2839909 2.1898344 * 15 H 7.0347690 2.3741122 * 5.6226509 4.7205426 3.8751708 16 H 0.0000000 5.6226509 2.3741122 * 3.8751708 4.7205426 17 H 5.6226509 0.0000000 5.0013247 2.4837273 * 4.3467466 18 H 2.3741122 * 5.0013247 0.0000000 4.3467466 2.4837273 * 19 H 3.8751708 2.4837273 * 4.3467466 0.0000000 5.0112839 20 H 4.7205426 4.3467466 2.4837273 * 5.0112839 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 261.2 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 263.3 SECONDS, CPU UTILIZATION IS 99.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347502 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 261.4 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 263.5 SECONDS, CPU UTILIZATION IS 99.21% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0519269560 -382.0519269560 0.000454994 0.000358658 2 1 0 -382.0519284585 -0.0000015024 0.000206304 0.000081690 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -382.0506670389 0.0012614195 0.000321078 0.000386930 4 3 0 -382.0506676547 -0.0000006158 0.000474392 0.000124056 5 4 0 -382.0506676265 0.0000000282 0.000319690 0.000173047 6 5 0 -382.0506677273 -0.0000001007 0.000038697 0.000024923 7 6 0 -382.0506677303 -0.0000000030 0.000004628 0.000002840 8 7 0 -382.0506677303 -0.0000000000 0.000000986 0.000000708 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 3.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506677303 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255497242 TOTAL ELECTRON NUMBER = 69.9994549320 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.81 TOTAL CPU TIME = 295.2 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 297.3 SECONDS, CPU UTILIZATION IS 99.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 295.4 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 297.5 SECONDS, CPU UTILIZATION IS 99.30% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.82 TOTAL CPU TIME = 311.2 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 313.3 SECONDS, CPU UTILIZATION IS 99.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 311.6 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 313.8 SECONDS, CPU UTILIZATION IS 99.32% NSERCH= 5 ENERGY= -382.0506677 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000077 -0.0000068 0.0000000 2 C 6.0 -0.0000077 0.0000068 0.0000000 3 C 6.0 -0.0000327 0.0000161 0.0000000 4 C 6.0 0.0000327 -0.0000161 0.0000000 5 C 6.0 -0.0000419 -0.0000415 0.0000000 6 C 6.0 0.0000419 0.0000415 0.0000000 7 C 6.0 0.0000426 0.0000743 0.0000000 8 C 6.0 -0.0000426 -0.0000743 0.0000000 9 C 6.0 -0.0000330 -0.0001071 0.0000000 10 C 6.0 0.0000330 0.0001071 0.0000000 11 H 1.0 -0.0000015 0.0000035 0.0000000 12 H 1.0 0.0000015 -0.0000035 0.0000000 13 H 1.0 -0.0000107 0.0000108 0.0000000 14 H 1.0 0.0000107 -0.0000108 0.0000000 15 H 1.0 0.0000078 -0.0000075 0.0000000 16 H 1.0 -0.0000078 0.0000075 0.0000000 17 H 1.0 0.0000181 -0.0000114 0.0000000 18 H 1.0 -0.0000181 0.0000114 0.0000000 19 H 1.0 -0.0000102 0.0000254 0.0000000 20 H 1.0 0.0000102 -0.0000254 0.0000000 MAXIMUM GRADIENT = 0.0001071 RMS GRADIENT = 0.0000297 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006528 PREDICTED ENERGY CHANGE WAS -0.0000007163 RATIO= 0.911 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000917 RADIUS OF STEP TAKEN= 0.00092 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8864703260 0.3629442812 0.0000000000 C 6.0 2.8846553592 0.5337127098 0.0000000000 C 6.0 1.4168675417 0.2341507816 -0.0000000000 C 6.0 0.4900320751 1.3135419193 0.0000000000 C 6.0 -0.8940978749 1.0875715169 0.0000000000 H 1.0 -4.9353324204 0.0437277941 0.0000000000 H 1.0 -3.7115421011 1.4452032052 -0.0000000000 H 1.0 3.1289436750 1.6068047900 0.0000000000 H 1.0 0.8722227706 2.3437686653 0.0000000000 H 1.0 -1.5794301627 1.9451123572 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8864703260 -0.3629442812 0.0000000000 C 6.0 -3.8864703260 0.3629442812 0.0000000000 C 6.0 -2.8846553592 -0.5337127098 -0.0000000000 C 6.0 2.8846553592 0.5337127098 0.0000000000 C 6.0 -1.4168675417 -0.2341507816 0.0000000000 C 6.0 1.4168675417 0.2341507816 -0.0000000000 C 6.0 -0.4900320751 -1.3135419193 0.0000000000 C 6.0 0.4900320751 1.3135419193 0.0000000000 C 6.0 0.8940978749 -1.0875715169 -0.0000000000 C 6.0 -0.8940978749 1.0875715169 0.0000000000 H 1.0 4.9353324204 -0.0437277941 0.0000000000 H 1.0 -4.9353324204 0.0437277941 0.0000000000 H 1.0 3.7115421011 -1.4452032052 0.0000000000 H 1.0 -3.7115421011 1.4452032052 -0.0000000000 H 1.0 -3.1289436750 -1.6068047900 -0.0000000000 H 1.0 3.1289436750 1.6068047900 0.0000000000 H 1.0 -0.8722227706 -2.3437686653 -0.0000000000 H 1.0 0.8722227706 2.3437686653 0.0000000000 H 1.0 1.5794301627 -1.9451123572 0.0000000000 H 1.0 -1.5794301627 1.9451123572 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8067612 6.7732787 1.3444802 * 5.3049015 2 C 7.8067612 0.0000000 1.3444802 * 6.7732787 2.5407598 * 3 C 6.7732787 1.3444802 * 0.0000000 5.8672262 1.4980449 * 4 C 1.3444802 * 6.7732787 5.8672262 0.0000000 4.3695210 5 C 5.3049015 2.5407598 * 1.4980449 * 4.3695210 0.0000000 6 C 2.5407598 * 5.3049015 4.3695210 1.4980449 * 2.8721701 * 7 C 4.4785499 3.7876640 2.5184031 * 3.8471892 1.4227119 * 8 C 3.7876640 4.4785499 3.8471892 2.5184031 * 2.4559354 * 9 C 3.0788598 4.9957811 3.8191276 2.5672712 * 2.4635113 * 10 C 4.9957811 3.0788598 2.5672712 * 3.8191276 1.4213508 * 11 H 1.0963626 * 8.8311713 7.8353235 2.1304258 * 6.3550535 12 H 8.8311713 1.0963626 * 2.1304258 * 7.8353235 3.5294209 13 H 1.0963048 * 7.8101978 6.6588765 2.1447261 * 5.2694623 14 H 7.8101978 1.0963048 * 2.1447261 * 6.6588765 2.8435473 * 15 H 7.1248314 2.1103929 * 1.1005469 * 6.3831958 2.1943983 * 16 H 2.1103929 * 7.1248314 6.3831958 1.1005469 * 4.9044385 17 H 5.1544956 4.0511706 2.7066931 * 4.7322333 2.1787899 * 18 H 4.0511706 5.1544956 4.7322333 2.7066931 * 3.4475503 19 H 2.7974435 * 5.9332279 4.6818916 2.8014615 * 3.4503898 20 H 5.9332279 2.7974435 * 2.8014615 * 4.6818916 2.1853179 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5407598 * 4.4785499 3.7876640 3.0788598 4.9957811 2 C 5.3049015 3.7876640 4.4785499 4.9957811 3.0788598 3 C 4.3695210 2.5184031 * 3.8471892 3.8191276 2.5672712 * 4 C 1.4980449 * 3.8471892 2.5184031 * 2.5672712 * 3.8191276 5 C 2.8721701 * 1.4227119 * 2.4559354 * 2.4635113 * 1.4213508 * 6 C 0.0000000 2.4559354 * 1.4227119 * 1.4213508 * 2.4635113 * 7 C 2.4559354 * 0.0000000 2.8039428 * 1.4024544 * 2.4348747 * 8 C 1.4227119 * 2.8039428 * 0.0000000 2.4348747 * 1.4024544 * 9 C 1.4213508 * 1.4024544 * 2.4348747 * 0.0000000 2.8158287 * 10 C 2.4635113 * 2.4348747 * 1.4024544 * 2.8158287 * 0.0000000 11 H 3.5294209 5.5719842 4.6478894 4.1738695 5.9381896 12 H 6.3550535 4.6478894 5.5719842 5.9381896 4.1738695 13 H 2.8435473 * 4.2036366 4.2413207 2.8400515 * 5.2561267 14 H 5.2694623 4.2413207 4.2036366 5.2561267 2.8400515 * 15 H 4.9044385 2.6551568 * 4.6503129 4.0564105 3.5005999 16 H 2.1943983 * 4.6503129 2.6551568 * 3.5005999 4.0564105 17 H 3.4475503 1.0988343 * 3.9027758 2.1674685 * 3.4314099 18 H 2.1787899 * 3.9027758 1.0988343 * 3.4314099 2.1674685 * 19 H 2.1853179 * 2.1636902 * 3.4359301 1.0977507 * 3.9135039 20 H 3.4503898 3.4359301 2.1636902 * 3.9135039 1.0977507 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0963626 * 8.8311713 1.0963048 * 7.8101978 7.1248314 2 C 8.8311713 1.0963626 * 7.8101978 1.0963048 * 2.1103929 * 3 C 7.8353235 2.1304258 * 6.6588765 2.1447261 * 1.1005469 * 4 C 2.1304258 * 7.8353235 2.1447261 * 6.6588765 6.3831958 5 C 6.3550535 3.5294209 5.2694623 2.8435473 * 2.1943983 * 6 C 3.5294209 6.3550535 2.8435473 * 5.2694623 4.9044385 7 C 5.5719842 4.6478894 4.2036366 4.2413207 2.6551568 * 8 C 4.6478894 5.5719842 4.2413207 4.2036366 4.6503129 9 C 4.1738695 5.9381896 2.8400515 * 5.2561267 4.0564105 10 C 5.9381896 4.1738695 5.2561267 2.8400515 * 3.5005999 11 H 0.0000000 9.8710523 1.8605902 * 8.7741298 8.2143629 12 H 9.8710523 0.0000000 8.7741298 1.8605902 * 2.4468956 * 13 H 1.8605902 * 8.7741298 0.0000000 7.9659669 6.8423944 14 H 8.7741298 1.8605902 * 7.9659669 0.0000000 3.1071166 15 H 8.2143629 2.4468956 * 6.8423944 3.1071166 0.0000000 16 H 2.4468956 * 8.2143629 3.1071166 6.8423944 7.0348021 17 H 6.2464298 4.7126425 4.6710085 4.7347695 2.3740061 * 18 H 4.7126425 6.2464298 4.7347695 4.6710085 5.6228430 19 H 3.8571159 6.8115796 2.1899339 * 6.2839977 4.7205123 20 H 6.8115796 3.8571159 6.2839977 2.1899339 * 3.8751913 16 H 17 H 18 H 19 H 20 H 1 C 2.1103929 * 5.1544956 4.0511706 2.7974435 * 5.9332279 2 C 7.1248314 4.0511706 5.1544956 5.9332279 2.7974435 * 3 C 6.3831958 2.7066931 * 4.7322333 4.6818916 2.8014615 * 4 C 1.1005469 * 4.7322333 2.7066931 * 2.8014615 * 4.6818916 5 C 4.9044385 2.1787899 * 3.4475503 3.4503898 2.1853179 * 6 C 2.1943983 * 3.4475503 2.1787899 * 2.1853179 * 3.4503898 7 C 4.6503129 1.0988343 * 3.9027758 2.1636902 * 3.4359301 8 C 2.6551568 * 3.9027758 1.0988343 * 3.4359301 2.1636902 * 9 C 3.5005999 2.1674685 * 3.4314099 1.0977507 * 3.9135039 10 C 4.0564105 3.4314099 2.1674685 * 3.9135039 1.0977507 * 11 H 2.4468956 * 6.2464298 4.7126425 3.8571159 6.8115796 12 H 8.2143629 4.7126425 6.2464298 6.8115796 3.8571159 13 H 3.1071166 4.6710085 4.7347695 2.1899339 * 6.2839977 14 H 6.8423944 4.7347695 4.6710085 6.2839977 2.1899339 * 15 H 7.0348021 2.3740061 * 5.6228430 4.7205123 3.8751913 16 H 0.0000000 5.6228430 2.3740061 * 3.8751913 4.7205123 17 H 5.6228430 0.0000000 5.0016094 2.4838537 * 4.3467968 18 H 2.3740061 * 5.0016094 0.0000000 4.3467968 2.4838537 * 19 H 3.8751913 2.4838537 * 4.3467968 0.0000000 5.0112121 20 H 4.7205123 4.3467968 2.4838537 * 5.0112121 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 311.7 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 313.8 SECONDS, CPU UTILIZATION IS 99.32% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347509 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 311.9 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.0 SECONDS, CPU UTILIZATION IS 99.32% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0519288021 -382.0519288021 0.000376710 0.000425609 2 1 0 -382.0519294944 -0.0000006924 0.000204275 0.000080693 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -382.0506670651 0.0012624293 0.000310537 0.000395212 4 3 0 -382.0506676921 -0.0000006270 0.000447327 0.000113089 5 4 0 -382.0506676749 0.0000000172 0.000309607 0.000159963 6 5 0 -382.0506677616 -0.0000000867 0.000044048 0.000028320 7 6 0 -382.0506677654 -0.0000000038 0.000003639 0.000001941 8 7 0 -382.0506677654 -0.0000000000 0.000001250 0.000000892 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.9 SECONDS ( 3.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506677654 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255445395 TOTAL ELECTRON NUMBER = 69.9994546860 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.99 TOTAL CPU TIME = 345.9 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 348.1 SECONDS, CPU UTILIZATION IS 99.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 346.0 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 348.2 SECONDS, CPU UTILIZATION IS 99.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.74 TOTAL CPU TIME = 361.8 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 363.9 SECONDS, CPU UTILIZATION IS 99.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 362.2 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 364.4 SECONDS, CPU UTILIZATION IS 99.41% NSERCH= 6 ENERGY= -382.0506678 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000147 0.0000144 0.0000000 2 C 6.0 -0.0000147 -0.0000144 0.0000000 3 C 6.0 0.0000017 -0.0000270 0.0000000 4 C 6.0 -0.0000017 0.0000270 0.0000000 5 C 6.0 0.0000063 0.0000152 0.0000000 6 C 6.0 -0.0000063 -0.0000152 0.0000000 7 C 6.0 0.0000099 -0.0000391 0.0000000 8 C 6.0 -0.0000099 0.0000391 0.0000000 9 C 6.0 -0.0000083 0.0000340 0.0000000 10 C 6.0 0.0000083 -0.0000340 0.0000000 11 H 1.0 -0.0000107 -0.0000131 0.0000000 12 H 1.0 0.0000107 0.0000131 0.0000000 13 H 1.0 0.0000060 -0.0000074 0.0000000 14 H 1.0 -0.0000060 0.0000074 0.0000000 15 H 1.0 -0.0000025 0.0000092 0.0000000 16 H 1.0 0.0000025 -0.0000092 0.0000000 17 H 1.0 -0.0000024 0.0000052 0.0000000 18 H 1.0 0.0000024 -0.0000052 0.0000000 19 H 1.0 -0.0000083 -0.0000193 0.0000000 20 H 1.0 0.0000083 0.0000193 0.0000000 MAXIMUM GRADIENT = 0.0000391 RMS GRADIENT = 0.0000132 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -3.8864703260 0.3629442812 0.0000000000 C 6.0 2.8846553592 0.5337127098 0.0000000000 C 6.0 1.4168675417 0.2341507816 -0.0000000000 C 6.0 0.4900320751 1.3135419193 0.0000000000 C 6.0 -0.8940978749 1.0875715169 0.0000000000 H 1.0 -4.9353324204 0.0437277941 0.0000000000 H 1.0 -3.7115421011 1.4452032052 -0.0000000000 H 1.0 3.1289436750 1.6068047900 0.0000000000 H 1.0 0.8722227706 2.3437686653 0.0000000000 H 1.0 -1.5794301627 1.9451123572 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.8864703260 -0.3629442812 0.0000000000 C 6.0 -3.8864703260 0.3629442812 0.0000000000 C 6.0 -2.8846553592 -0.5337127098 -0.0000000000 C 6.0 2.8846553592 0.5337127098 0.0000000000 C 6.0 -1.4168675417 -0.2341507816 0.0000000000 C 6.0 1.4168675417 0.2341507816 -0.0000000000 C 6.0 -0.4900320751 -1.3135419193 0.0000000000 C 6.0 0.4900320751 1.3135419193 0.0000000000 C 6.0 0.8940978749 -1.0875715169 -0.0000000000 C 6.0 -0.8940978749 1.0875715169 0.0000000000 H 1.0 4.9353324204 -0.0437277941 0.0000000000 H 1.0 -4.9353324204 0.0437277941 0.0000000000 H 1.0 3.7115421011 -1.4452032052 0.0000000000 H 1.0 -3.7115421011 1.4452032052 -0.0000000000 H 1.0 -3.1289436750 -1.6068047900 -0.0000000000 H 1.0 3.1289436750 1.6068047900 0.0000000000 H 1.0 -0.8722227706 -2.3437686653 -0.0000000000 H 1.0 0.8722227706 2.3437686653 0.0000000000 H 1.0 1.5794301627 -1.9451123572 0.0000000000 H 1.0 -1.5794301627 1.9451123572 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8067612 6.7732787 1.3444802 * 5.3049015 2 C 7.8067612 0.0000000 1.3444802 * 6.7732787 2.5407598 * 3 C 6.7732787 1.3444802 * 0.0000000 5.8672262 1.4980449 * 4 C 1.3444802 * 6.7732787 5.8672262 0.0000000 4.3695210 5 C 5.3049015 2.5407598 * 1.4980449 * 4.3695210 0.0000000 6 C 2.5407598 * 5.3049015 4.3695210 1.4980449 * 2.8721701 * 7 C 4.4785499 3.7876640 2.5184031 * 3.8471892 1.4227119 * 8 C 3.7876640 4.4785499 3.8471892 2.5184031 * 2.4559354 * 9 C 3.0788598 4.9957811 3.8191276 2.5672712 * 2.4635113 * 10 C 4.9957811 3.0788598 2.5672712 * 3.8191276 1.4213508 * 11 H 1.0963626 * 8.8311713 7.8353235 2.1304258 * 6.3550535 12 H 8.8311713 1.0963626 * 2.1304258 * 7.8353235 3.5294209 13 H 1.0963048 * 7.8101978 6.6588765 2.1447261 * 5.2694623 14 H 7.8101978 1.0963048 * 2.1447261 * 6.6588765 2.8435473 * 15 H 7.1248314 2.1103929 * 1.1005469 * 6.3831958 2.1943983 * 16 H 2.1103929 * 7.1248314 6.3831958 1.1005469 * 4.9044385 17 H 5.1544956 4.0511706 2.7066931 * 4.7322333 2.1787899 * 18 H 4.0511706 5.1544956 4.7322333 2.7066931 * 3.4475503 19 H 2.7974435 * 5.9332279 4.6818916 2.8014615 * 3.4503898 20 H 5.9332279 2.7974435 * 2.8014615 * 4.6818916 2.1853179 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5407598 * 4.4785499 3.7876640 3.0788598 4.9957811 2 C 5.3049015 3.7876640 4.4785499 4.9957811 3.0788598 3 C 4.3695210 2.5184031 * 3.8471892 3.8191276 2.5672712 * 4 C 1.4980449 * 3.8471892 2.5184031 * 2.5672712 * 3.8191276 5 C 2.8721701 * 1.4227119 * 2.4559354 * 2.4635113 * 1.4213508 * 6 C 0.0000000 2.4559354 * 1.4227119 * 1.4213508 * 2.4635113 * 7 C 2.4559354 * 0.0000000 2.8039428 * 1.4024544 * 2.4348747 * 8 C 1.4227119 * 2.8039428 * 0.0000000 2.4348747 * 1.4024544 * 9 C 1.4213508 * 1.4024544 * 2.4348747 * 0.0000000 2.8158287 * 10 C 2.4635113 * 2.4348747 * 1.4024544 * 2.8158287 * 0.0000000 11 H 3.5294209 5.5719842 4.6478894 4.1738695 5.9381896 12 H 6.3550535 4.6478894 5.5719842 5.9381896 4.1738695 13 H 2.8435473 * 4.2036366 4.2413207 2.8400515 * 5.2561267 14 H 5.2694623 4.2413207 4.2036366 5.2561267 2.8400515 * 15 H 4.9044385 2.6551568 * 4.6503129 4.0564105 3.5005999 16 H 2.1943983 * 4.6503129 2.6551568 * 3.5005999 4.0564105 17 H 3.4475503 1.0988343 * 3.9027758 2.1674685 * 3.4314099 18 H 2.1787899 * 3.9027758 1.0988343 * 3.4314099 2.1674685 * 19 H 2.1853179 * 2.1636902 * 3.4359301 1.0977507 * 3.9135039 20 H 3.4503898 3.4359301 2.1636902 * 3.9135039 1.0977507 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0963626 * 8.8311713 1.0963048 * 7.8101978 7.1248314 2 C 8.8311713 1.0963626 * 7.8101978 1.0963048 * 2.1103929 * 3 C 7.8353235 2.1304258 * 6.6588765 2.1447261 * 1.1005469 * 4 C 2.1304258 * 7.8353235 2.1447261 * 6.6588765 6.3831958 5 C 6.3550535 3.5294209 5.2694623 2.8435473 * 2.1943983 * 6 C 3.5294209 6.3550535 2.8435473 * 5.2694623 4.9044385 7 C 5.5719842 4.6478894 4.2036366 4.2413207 2.6551568 * 8 C 4.6478894 5.5719842 4.2413207 4.2036366 4.6503129 9 C 4.1738695 5.9381896 2.8400515 * 5.2561267 4.0564105 10 C 5.9381896 4.1738695 5.2561267 2.8400515 * 3.5005999 11 H 0.0000000 9.8710523 1.8605902 * 8.7741298 8.2143629 12 H 9.8710523 0.0000000 8.7741298 1.8605902 * 2.4468956 * 13 H 1.8605902 * 8.7741298 0.0000000 7.9659669 6.8423944 14 H 8.7741298 1.8605902 * 7.9659669 0.0000000 3.1071166 15 H 8.2143629 2.4468956 * 6.8423944 3.1071166 0.0000000 16 H 2.4468956 * 8.2143629 3.1071166 6.8423944 7.0348021 17 H 6.2464298 4.7126425 4.6710085 4.7347695 2.3740061 * 18 H 4.7126425 6.2464298 4.7347695 4.6710085 5.6228430 19 H 3.8571159 6.8115796 2.1899339 * 6.2839977 4.7205123 20 H 6.8115796 3.8571159 6.2839977 2.1899339 * 3.8751913 16 H 17 H 18 H 19 H 20 H 1 C 2.1103929 * 5.1544956 4.0511706 2.7974435 * 5.9332279 2 C 7.1248314 4.0511706 5.1544956 5.9332279 2.7974435 * 3 C 6.3831958 2.7066931 * 4.7322333 4.6818916 2.8014615 * 4 C 1.1005469 * 4.7322333 2.7066931 * 2.8014615 * 4.6818916 5 C 4.9044385 2.1787899 * 3.4475503 3.4503898 2.1853179 * 6 C 2.1943983 * 3.4475503 2.1787899 * 2.1853179 * 3.4503898 7 C 4.6503129 1.0988343 * 3.9027758 2.1636902 * 3.4359301 8 C 2.6551568 * 3.9027758 1.0988343 * 3.4359301 2.1636902 * 9 C 3.5005999 2.1674685 * 3.4314099 1.0977507 * 3.9135039 10 C 4.0564105 3.4314099 2.1674685 * 3.9135039 1.0977507 * 11 H 2.4468956 * 6.2464298 4.7126425 3.8571159 6.8115796 12 H 8.2143629 4.7126425 6.2464298 6.8115796 3.8571159 13 H 3.1071166 4.6710085 4.7347695 2.1899339 * 6.2839977 14 H 6.8423944 4.7347695 4.6710085 6.2839977 2.1899339 * 15 H 7.0348021 2.3740061 * 5.6228430 4.7205123 3.8751913 16 H 0.0000000 5.6228430 2.3740061 * 3.8751913 4.7205123 17 H 5.6228430 0.0000000 5.0016094 2.4838537 * 4.3467968 18 H 2.3740061 * 5.0016094 0.0000000 4.3467968 2.4838537 * 19 H 3.8751913 2.4838537 * 4.3467968 0.0000000 5.0112121 20 H 4.7205123 4.3467968 2.4838537 * 5.0112121 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 445.7805451093 ELECTRONIC ENERGY = -827.8312128747 TOTAL ENERGY = -382.0506677654 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0041 -10.0041 -10.0028 BU AG BU AG BU 1 C 1 S 0.000185 0.000199 0.008167 -0.008161 -0.000922 2 C 1 S 0.000475 0.000478 0.007613 -0.007612 -0.000232 3 C 1 X -0.000283 -0.000290 -0.003446 0.003444 0.000122 4 C 1 Y -0.000005 -0.000004 0.003037 -0.003038 -0.000005 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.000185 0.000199 -0.008167 -0.008161 0.000922 7 C 2 S -0.000475 0.000478 -0.007613 -0.007612 0.000232 8 C 2 X -0.000283 0.000290 -0.003446 -0.003444 0.000122 9 C 2 Y -0.000005 0.000004 0.003037 0.003038 -0.000005 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.027538 -0.027902 0.699822 0.699741 -0.009744 12 C 3 S 0.006726 -0.006794 0.030781 0.030762 -0.000547 13 C 3 X 0.003970 -0.004007 -0.001076 -0.001086 0.000043 14 C 3 Y 0.000911 -0.000919 0.000736 0.000734 -0.000052 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.027538 -0.027902 -0.699822 0.699741 0.009744 17 C 4 S -0.006726 -0.006794 -0.030781 0.030762 0.000547 18 C 4 X 0.003970 0.004007 -0.001076 0.001086 0.000043 19 C 4 Y 0.000911 0.000919 0.000736 -0.000734 -0.000052 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.699287 0.699285 0.028146 0.028352 -0.027400 22 C 5 S -0.031565 0.031358 -0.004119 -0.004064 0.007825 23 C 5 X -0.000917 0.000647 0.004146 0.004119 0.002841 24 C 5 Y -0.000028 -0.000027 0.000677 0.000669 0.002086 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.699287 0.699285 -0.028146 0.028352 0.027400 27 C 6 S 0.031565 0.031358 0.004119 -0.004064 -0.007825 28 C 6 X -0.000917 -0.000647 0.004146 -0.004119 0.002841 29 C 6 Y -0.000028 0.000027 0.000677 -0.000669 0.002086 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 7 S 0.018593 -0.019066 -0.008601 -0.011404 -0.321039 32 C 7 S 0.007725 -0.006912 -0.000527 -0.000549 -0.020126 33 C 7 X -0.002632 0.003002 -0.000005 0.000062 -0.004179 34 C 7 Y 0.003527 -0.003319 -0.000129 -0.000190 -0.001071 35 C 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 8 S -0.018593 -0.019066 0.008601 -0.011404 0.321039 37 C 8 S -0.007725 -0.006912 0.000527 -0.000549 0.020126 38 C 8 X -0.002632 -0.003002 -0.000005 -0.000062 -0.004179 39 C 8 Y 0.003527 0.003319 -0.000129 0.000190 -0.001071 40 C 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 9 S -0.019233 -0.019476 0.007665 -0.010308 0.621484 42 C 9 S -0.007714 -0.006880 0.000440 -0.000427 0.030576 43 C 9 X -0.001337 -0.001766 -0.000075 0.000014 -0.002780 44 C 9 Y -0.004172 -0.004061 0.000134 -0.000211 0.000262 45 C 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 46 C 10 S 0.019233 -0.019476 -0.007665 -0.010308 -0.621484 47 C 10 S 0.007714 -0.006880 -0.000440 -0.000427 -0.030576 48 C 10 X -0.001337 0.001766 -0.000075 -0.000014 -0.002780 49 C 10 Y -0.004172 0.004061 0.000134 0.000211 0.000262 50 C 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 11 S -0.000029 -0.000028 -0.000216 0.000216 -0.000010 52 H 12 S 0.000029 -0.000028 0.000216 0.000216 0.000010 53 H 13 S -0.000149 -0.000141 -0.000186 0.000187 0.000159 54 H 14 S 0.000149 -0.000141 0.000186 0.000187 -0.000159 55 H 15 S -0.000327 0.000338 -0.006423 -0.006421 0.000139 56 H 16 S 0.000327 0.000338 0.006423 -0.006421 -0.000139 57 H 17 S -0.000333 0.000220 0.000076 0.000081 0.003066 58 H 18 S 0.000333 0.000220 -0.000076 0.000081 -0.003066 59 H 19 S 0.000333 0.000223 0.000060 -0.000061 -0.005713 60 H 20 S -0.000333 0.000223 -0.000060 -0.000061 0.005713 6 7 8 9 10 -10.0028 -10.0020 -10.0019 -9.9884 -9.9884 AG BU AG BU AG 1 C 1 S 0.000462 -0.000056 -0.001069 -0.700477 0.700477 2 C 1 S 0.000109 0.000056 -0.000278 -0.030859 0.030859 3 C 1 X -0.000043 -0.000026 0.000164 0.000923 -0.000923 4 C 1 Y -0.000019 0.000046 -0.000044 -0.000890 0.000890 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000462 0.000056 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--------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.3296059809 TWO ELECTRON ENERGY = 572.4983931063 NUCLEAR REPULSION ENERGY = 445.7805451093 ------------------ TOTAL ENERGY = -382.0506677654 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.4983931063 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.1698043132 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.7805451093 ------------------ TOTAL POTENTIAL ENERGY = -757.8908660976 TOTAL KINETIC ENERGY = 375.8401983323 VIRIAL RATIO (V/T) = 2.0165242288 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 -0.000866 -0.000866 0.000001 2 0.000000 0.000000 -0.000866 -0.000866 0.000001 3 0.001024 0.001061 1.000241 1.000001 0.000196 4 0.001024 0.001061 1.000241 1.000001 0.000196 5 0.998998 0.998892 0.000981 0.001009 0.000543 6 0.998998 0.998892 0.000981 0.001009 0.000543 7 -0.000039 0.000003 0.000149 0.000263 0.210472 8 -0.000039 0.000003 0.000149 0.000263 0.210472 9 0.000012 0.000040 0.000118 0.000215 0.789379 10 0.000012 0.000040 0.000118 0.000215 0.789379 11 0.000000 0.000000 0.000002 0.000002 -0.000000 12 0.000000 0.000000 0.000002 0.000002 -0.000000 13 -0.000000 -0.000000 0.000001 0.000001 0.000000 14 -0.000000 -0.000000 0.000001 0.000001 0.000000 15 0.000001 0.000001 -0.000626 -0.000625 -0.000000 16 0.000001 0.000001 -0.000626 -0.000625 -0.000000 17 0.000002 0.000001 0.000000 0.000000 -0.000116 18 0.000002 0.000001 0.000000 0.000000 -0.000116 19 0.000002 0.000001 -0.000000 -0.000000 -0.000476 20 0.000002 0.000001 -0.000000 -0.000000 -0.000476 6 7 8 9 10 2.000000 2.000000 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0.007375 0.001538 0.052960 0.015552 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.164040 0.041715 0.242067 0.110026 0.177599 2 0.164040 0.041715 0.242067 0.110026 0.177599 3 0.173827 0.038864 0.260495 0.084213 0.201909 4 0.173827 0.038864 0.260495 0.084213 0.201909 5 0.195916 0.225746 0.087623 0.130283 0.093812 6 0.195916 0.225746 0.087623 0.130283 0.093812 7 0.124170 0.282585 0.048727 0.169678 0.144313 8 0.124170 0.282585 0.048727 0.169678 0.144313 9 0.156413 0.227157 0.048121 0.233343 0.097365 10 0.156413 0.227157 0.048121 0.233343 0.097365 11 0.046719 0.020281 0.064750 0.036798 0.001572 12 0.046719 0.020281 0.064750 0.036798 0.001572 13 0.052595 0.001944 0.107759 0.034700 0.111402 14 0.052595 0.001944 0.107759 0.034700 0.111402 15 0.031187 0.005386 0.118453 0.048980 0.078599 16 0.031187 0.005386 0.118453 0.048980 0.078599 17 0.001802 0.126353 0.009494 0.039282 0.063341 18 0.001802 0.126353 0.009494 0.039282 0.063341 19 0.053330 0.029970 0.012510 0.112697 0.030088 20 0.053330 0.029970 0.012510 0.112697 0.030088 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.190389 0.082089 0.210229 0.362901 0.018371 2 0.190389 0.082089 0.210229 0.362901 0.018371 3 0.212726 0.055598 0.108040 0.221466 0.013351 4 0.212726 0.055598 0.108040 0.221466 0.013351 5 0.125822 0.114438 0.215025 0.009174 0.036160 6 0.125822 0.114438 0.215025 0.009174 0.036160 7 0.125967 0.210486 0.044829 0.030088 0.353495 8 0.125967 0.210486 0.044829 0.030088 0.353495 9 0.097776 0.185762 0.203527 0.069174 0.257273 10 0.097776 0.185762 0.203527 0.069174 0.257273 11 0.104159 0.034067 0.021582 0.204383 0.000766 12 0.104159 0.034067 0.021582 0.204383 0.000766 13 0.016634 0.005635 0.138534 0.001249 0.007766 14 0.016634 0.005635 0.138534 0.001249 0.007766 15 0.081997 0.001993 0.000408 0.064153 0.000509 16 0.081997 0.001993 0.000408 0.064153 0.000509 17 0.033058 0.150699 0.004125 0.000054 0.180634 18 0.033058 0.150699 0.004125 0.000054 0.180634 19 0.011472 0.159232 0.053702 0.037358 0.131675 20 0.011472 0.159232 0.053702 0.037358 0.131675 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.207293 0.258135 0.026146 0.158286 0.054832 2 0.207293 0.258135 0.026146 0.158286 0.054832 3 0.201203 0.147802 0.093053 0.200033 0.166779 4 0.201203 0.147802 0.093053 0.200033 0.166779 5 0.164538 0.031017 0.343396 0.170786 0.212611 6 0.164538 0.031017 0.343396 0.170786 0.212611 7 0.170924 0.097011 0.269157 0.016526 0.223815 8 0.170924 0.097011 0.269157 0.016526 0.223815 9 0.119481 0.064043 0.268248 0.053903 0.150737 10 0.119481 0.064043 0.268248 0.053903 0.150737 11 0.066706 0.051132 0.000000 0.105749 0.043561 12 0.066706 0.051132 0.000000 0.105749 0.043561 13 0.007550 0.186030 0.000000 0.124393 0.007075 14 0.007550 0.186030 0.000000 0.124393 0.007075 15 0.056292 0.102563 0.000000 0.158794 0.011472 16 0.056292 0.102563 0.000000 0.158794 0.011472 17 0.000073 0.062161 0.000000 0.005272 0.000546 18 0.000073 0.062161 0.000000 0.005272 0.000546 19 0.005939 0.000106 0.000000 0.006258 0.128572 20 0.005939 0.000106 0.000000 0.006258 0.128572 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.032951 0.199483 0.429672 0.000124 0.350800 2 0.032951 0.199483 0.429672 0.000124 0.350800 3 0.076154 0.382117 0.415529 0.000011 0.107352 4 0.076154 0.382117 0.415529 0.000011 0.107352 5 0.226084 0.325178 0.000631 0.000045 0.324036 6 0.226084 0.325178 0.000631 0.000045 0.324036 7 0.130435 0.045874 0.078060 0.504756 0.103492 8 0.130435 0.045874 0.078060 0.504756 0.103492 9 0.209413 0.047349 0.076108 0.495063 0.114321 10 0.209413 0.047349 0.076108 0.495063 0.114321 11 0.016503 0.000000 0.000000 0.000000 0.000000 12 0.016503 0.000000 0.000000 0.000000 0.000000 13 0.028438 0.000000 0.000000 0.000000 0.000000 14 0.028438 0.000000 0.000000 0.000000 0.000000 15 0.074332 0.000000 0.000000 0.000000 0.000000 16 0.074332 0.000000 0.000000 0.000000 0.000000 17 0.151498 0.000000 0.000000 0.000000 0.000000 18 0.151498 0.000000 0.000000 0.000000 0.000000 19 0.054192 0.000000 0.000000 0.000000 0.000000 20 0.054192 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99097 1.98568 2 C 1 S 1.17801 1.04747 3 C 1 X 0.98786 1.02549 4 C 1 Y 0.99142 1.02568 5 C 1 Z 1.00623 1.00704 6 C 2 S 1.99097 1.98568 7 C 2 S 1.17801 1.04747 8 C 2 X 0.98786 1.02549 9 C 2 Y 0.99142 1.02568 10 C 2 Z 1.00623 1.00704 11 C 3 S 1.99088 1.98539 12 C 3 S 1.16295 1.04813 13 C 3 X 0.93549 0.98638 14 C 3 Y 0.98880 1.02147 15 C 3 Z 0.99806 0.99744 16 C 4 S 1.99088 1.98539 17 C 4 S 1.16295 1.04813 18 C 4 X 0.93549 0.98638 19 C 4 Y 0.98880 1.02147 20 C 4 Z 0.99806 0.99744 21 C 5 S 1.99065 1.98480 22 C 5 S 1.14630 1.04762 23 C 5 X 0.92962 0.97554 24 C 5 Y 0.94461 0.99599 25 C 5 Z 0.99329 0.99238 26 C 6 S 1.99065 1.98480 27 C 6 S 1.14630 1.04762 28 C 6 X 0.92962 0.97554 29 C 6 Y 0.94461 0.99599 30 C 6 Z 0.99329 0.99238 31 C 7 S 1.99080 1.98530 32 C 7 S 1.16033 1.04679 33 C 7 X 0.95068 1.00334 34 C 7 Y 0.97324 1.00667 35 C 7 Z 1.00134 1.00167 36 C 8 S 1.99080 1.98530 37 C 8 S 1.16033 1.04679 38 C 8 X 0.95068 1.00334 39 C 8 Y 0.97324 1.00667 40 C 8 Z 1.00134 1.00167 41 C 9 S 1.99077 1.98525 42 C 9 S 1.15795 1.04418 43 C 9 X 0.96170 1.00756 44 C 9 Y 0.96552 1.00567 45 C 9 Z 1.00109 1.00148 46 C 10 S 1.99077 1.98525 47 C 10 S 1.15795 1.04418 48 C 10 X 0.96170 1.00756 49 C 10 Y 0.96552 1.00567 50 C 10 Z 1.00109 1.00148 51 H 11 S 0.92082 0.95507 52 H 12 S 0.92082 0.95507 53 H 13 S 0.92384 0.95693 54 H 14 S 0.92384 0.95693 55 H 15 S 0.92330 0.95896 56 H 16 S 0.92330 0.95896 57 H 17 S 0.92253 0.95821 58 H 18 S 0.92253 0.95821 59 H 19 S 0.92096 0.95645 60 H 20 S 0.92096 0.95645 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8495081 2 -0.0000000 4.8495081 3 -0.0000000 0.5860367 4.7981976 4 0.5860367 -0.0000000 0.0000001 4.7981976 5 0.0000001 -0.0237412 0.4117255 0.0000154 4.7788471 6 -0.0237412 0.0000001 0.0000154 0.4117255 -0.0097448 7 0.0000143 0.0006790 -0.0287840 0.0007467 0.4887080 8 0.0006790 0.0000143 0.0007467 -0.0287840 -0.0271321 9 -0.0039202 -0.0000068 0.0008166 -0.0239914 -0.0269364 10 -0.0000068 -0.0039202 -0.0239914 0.0008166 0.4882404 11 0.3882216 0.0000000 -0.0000000 -0.0240250 0.0000000 12 0.0000000 0.3882216 -0.0240250 -0.0000000 0.0013167 13 0.3858704 0.0000000 0.0000000 -0.0238048 -0.0000002 14 0.0000000 0.3858704 -0.0238048 0.0000000 -0.0035223 15 0.0000000 -0.0276243 0.3862081 -0.0000000 -0.0261066 16 -0.0276243 0.0000000 -0.0000000 0.3862081 -0.0000007 17 0.0000001 0.0000296 -0.0039147 -0.0000142 -0.0253114 18 0.0000296 0.0000001 -0.0000142 -0.0039147 0.0013329 19 -0.0005882 0.0000001 -0.0000151 -0.0030198 0.0013284 20 0.0000001 -0.0005882 -0.0030198 -0.0000151 -0.0245434 6 7 8 9 10 6 4.7788471 7 -0.0271321 4.8151220 8 0.4887080 -0.0110737 4.8151220 9 0.4882404 0.5088620 -0.0307157 4.8105782 10 -0.0269364 -0.0307157 0.5088620 -0.0104789 4.8105782 11 0.0013167 0.0000001 -0.0000156 0.0000173 0.0000001 12 0.0000000 -0.0000156 0.0000001 0.0000001 0.0000173 13 -0.0035223 -0.0000120 0.0000124 -0.0005443 -0.0000004 14 -0.0000002 0.0000124 -0.0000120 -0.0000004 -0.0005443 15 -0.0000007 -0.0039821 -0.0000170 0.0000221 0.0010845 16 -0.0261066 -0.0000170 -0.0039821 0.0010845 0.0000221 17 0.0013329 0.3878738 0.0000395 -0.0251963 0.0013416 18 -0.0253114 0.0000395 0.3878738 0.0013416 -0.0251963 19 -0.0245434 -0.0252754 0.0013455 0.3878200 0.0000322 20 0.0013284 0.0013455 -0.0252754 0.0000322 0.3878200 11 12 13 14 15 11 0.5841241 12 -0.0000000 0.5841241 13 -0.0237276 0.0000000 0.5869631 14 0.0000000 -0.0237276 -0.0000000 0.5869631 15 -0.0000000 -0.0050774 -0.0000000 0.0020414 0.5956979 16 -0.0050774 -0.0000000 0.0020414 -0.0000000 0.0000000 17 -0.0000000 -0.0000023 0.0000022 0.0000008 0.0010379 18 -0.0000023 -0.0000000 0.0000008 0.0000022 0.0000004 19 -0.0000168 -0.0000000 0.0005623 0.0000000 -0.0000017 20 -0.0000000 -0.0000168 0.0000000 0.0005623 0.0000184 16 17 18 19 20 16 0.5956979 17 0.0000004 0.5891703 18 0.0010379 0.0000019 0.5891703 19 0.0000184 -0.0038233 -0.0000340 0.5871638 20 -0.0000017 -0.0000340 -0.0038233 0.0000019 0.5871638 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.154479 -0.154479 6.091358 -0.091358 2 C 6.154479 -0.154479 6.091358 -0.091358 3 C 6.076178 -0.076178 6.038794 -0.038794 4 C 6.076178 -0.076178 6.038794 -0.038794 5 C 6.004475 -0.004475 5.996322 0.003678 6 C 6.004475 -0.004475 5.996322 0.003678 7 C 6.076396 -0.076396 6.043767 -0.043767 8 C 6.076396 -0.076396 6.043767 -0.043767 9 C 6.077025 -0.077025 6.044138 -0.044138 10 C 6.077025 -0.077025 6.044138 -0.044138 11 H 0.920815 0.079185 0.955068 0.044932 12 H 0.920815 0.079185 0.955068 0.044932 13 H 0.923841 0.076159 0.956930 0.043070 14 H 0.923841 0.076159 0.956930 0.043070 15 H 0.923301 0.076699 0.958964 0.041036 16 H 0.923301 0.076699 0.958964 0.041036 17 H 0.922535 0.077465 0.958207 0.041793 18 H 0.922535 0.077465 0.958207 0.041793 19 H 0.920955 0.079045 0.956452 0.043548 20 H 0.920955 0.079045 0.956452 0.043548 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 1.344 1.901 1 11 1.096 0.969 1 13 1.096 0.967 2 3 1.344 1.901 2 12 1.096 0.969 2 14 1.096 0.967 3 5 1.498 1.066 3 15 1.101 0.959 4 6 1.498 1.066 4 16 1.101 0.959 5 6 2.872 0.099 5 7 1.423 1.363 5 10 1.421 1.366 6 8 1.423 1.363 6 9 1.421 1.366 7 8 2.804 0.099 7 9 1.402 1.465 7 17 1.099 0.961 8 10 1.402 1.465 8 18 1.099 0.961 9 10 2.816 0.102 9 19 1.098 0.960 10 20 1.098 0.960 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 0.000 2 C 3.965 3.965 0.000 3 C 3.968 3.968 0.000 4 C 3.968 3.968 0.000 5 C 3.973 3.973 -0.000 6 C 3.973 3.973 -0.000 7 C 3.969 3.969 0.000 8 C 3.969 3.969 0.000 9 C 3.970 3.970 0.000 10 C 3.970 3.970 0.000 11 H 0.994 0.994 -0.000 12 H 0.994 0.994 -0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 H 0.994 0.994 0.000 16 H 0.994 0.994 0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 -0.000 20 H 0.994 0.994 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 362.3 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 364.4 SECONDS, CPU UTILIZATION IS 99.40% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -382.0506677654 1.471892331E-05 1.436351202E-05 0.000000000E+00-1.471892331E-05-1.436351202E-05 0.000000000E+00 1.711199020E-06-2.704345436E-05 0.000000000E+00-1.711199020E-06 2.704345436E-05 0.000000000E+00 6.288343173E-06 1.518705260E-05 0.000000000E+00 -6.288343173E-06-1.518705260E-05 0.000000000E+00 9.891896598E-06-3.907991469E-05 0.000000000E+00-9.891896598E-06 3.907991469E-05 0.000000000E+00-8.290769895E-06 3.401065989E-05 0.000000000E+00 8.290769895E-06-3.401065989E-05 0.000000000E+00 -1.069367622E-05-1.308013788E-05 0.000000000E+00 1.069367622E-05 1.308013788E-05 0.000000000E+00 6.027091364E-06-7.408956229E-06 0.000000000E+00-6.027091364E-06 7.408956229E-06 0.000000000E+00-2.528797017E-06 9.237381113E-06 0.000000000E+00 2.528797017E-06-9.237381113E-06 0.000000000E+00-2.400850711E-06 5.236558397E-06 0.000000000E+00 2.400850711E-06-5.236558397E-06 0.000000000E+00-8.302060409E-06 -1.928539699E-05 0.000000000E+00 8.302060409E-06 1.928539699E-05 0.000000000E+00 -6.772625127E-15-5.643854273E-15 1.780886396E-45 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 362.3 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 364.4 SECONDS, CPU UTILIZATION IS 99.40% 708917 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Apr 6 17:34:47 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 360.958 + 1.336 = 362.294 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node venus were: -rw-r--r-- 1 xaverw xaverw 404984 6. Apr 17:34 /home/xaverw/rechnungen/scratch/dvb_gopt.dat -rw-r--r-- 1 xaverw xaverw 578 6. Apr 17:28 /home/xaverw/rechnungen/scratch/dvb_gopt.F05 -rw-r--r-- 1 xaverw xaverw 4320384 6. Apr 17:33 /home/xaverw/rechnungen/scratch/dvb_gopt.F08 -rw-r--r-- 1 xaverw xaverw 1112480 6. Apr 17:34 /home/xaverw/rechnungen/scratch/dvb_gopt.F10 -rw-r--r-- 1 xaverw xaverw 5200544 6. Apr 17:34 /home/xaverw/rechnungen/scratch/dvb_gopt.F22 Mi 6. Apr 17:34:50 CEST 2011 0.0u 0.0s 6:07.50 0.0% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_gopt.inp0000664000175000017500000000110212106006156021024 0ustar noelnoel00000000000000 $CONTRL RUNTYP=Optimize $END $DFT DFTTYP=B3LYP $END $CONTRL ICHARG=0 MULT=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $DATA divinylbenzene restricted single point calc Cnh 2 C 6.000000 -3.881780 0.364193 0.000000 C 6.000000 2.882128 0.534508 0.000000 C 6.000000 1.414167 0.236806 0.000000 C 6.000000 0.489011 1.316751 0.000000 C 6.000000 -0.894476 1.086798 0.000000 H 1.000000 -4.931923 0.048154 0.000000 H 1.000000 -3.701442 1.445229 0.000000 H 1.000000 3.132893 1.606558 0.000000 H 1.000000 0.868635 2.347802 0.000000 H 1.000000 -1.586939 1.937642 0.000000 $END cclib-1.1/data/GAMESS/basicGAMESS2010/vi.log0000664000175000017500000000077712106006156017652 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host venus under operating system Linux at Do 7. Apr 09:55:25 CEST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Dateisystem 1Kâ€Blöcke Benutzt Verfügbar Ben% Eingehängt auf /dev/sda4 40313996 17931020 20335092 47% / Input file vi.inp does not exist. This job expected the input file to be in directory /home/xaverw/rechnungen/gamess/dvb-cclib Please fix your file name problem, and resubmit. cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_sp.inp0000664000175000017500000000110012106006156020473 0ustar noelnoel00000000000000 $CONTRL RUNTYP=Energy $END $DFT DFTTYP=B3LYP $END $CONTRL ICHARG=0 MULT=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $DATA divinylbenzene restricted single point calc Cnh 2 C 6.000000 -3.881780 0.364193 0.000000 C 6.000000 2.882128 0.534508 0.000000 C 6.000000 1.414167 0.236806 0.000000 C 6.000000 0.489011 1.316751 0.000000 C 6.000000 -0.894476 1.086798 0.000000 H 1.000000 -4.931923 0.048154 0.000000 H 1.000000 -3.701442 1.445229 0.000000 H 1.000000 3.132893 1.606558 0.000000 H 1.000000 0.868635 2.347802 0.000000 H 1.000000 -1.586939 1.937642 0.000000 $END cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_td.log0000664000175000017500000037365512106006156020506 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host venus under operating system Linux at Do 7. Apr 10:03:39 CEST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Dateisystem 1Kâ€Blöcke Benutzt Verfügbar Ben% Eingehängt auf /dev/sda4 40313996 17931080 20335032 47% / cp dvb_td.inp /home/xaverw/rechnungen/scratch/dvb_td.F05 unset echo setenv ERICFMT /home/xaverw/programme/gamess/ericfmt.dat setenv MCPPATH /home/xaverw/programme/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP ~xaverw/rechnungen/scratch/dvb_td.efp setenv GAMMA ~xaverw/rechnungen/scratch/dvb_td.gamma setenv TRAJECT ~xaverw/rechnungen/scratch/dvb_td.trj setenv RESTART ~xaverw/rechnungen/scratch/dvb_td.rst setenv INPUT /home/xaverw/rechnungen/scratch/dvb_td.F05 setenv PUNCH ~xaverw/rechnungen/scratch/dvb_td.dat setenv AOINTS /home/xaverw/rechnungen/scratch/dvb_td.F08 setenv MOINTS /home/xaverw/rechnungen/scratch/dvb_td.F09 setenv DICTNRY /home/xaverw/rechnungen/scratch/dvb_td.F10 setenv DRTFILE /home/xaverw/rechnungen/scratch/dvb_td.F11 setenv CIVECTR /home/xaverw/rechnungen/scratch/dvb_td.F12 setenv CASINTS /home/xaverw/rechnungen/scratch/dvb_td.F13 setenv CIINTS /home/xaverw/rechnungen/scratch/dvb_td.F14 setenv WORK15 /home/xaverw/rechnungen/scratch/dvb_td.F15 setenv WORK16 /home/xaverw/rechnungen/scratch/dvb_td.F16 setenv CSFSAVE /home/xaverw/rechnungen/scratch/dvb_td.F17 setenv FOCKDER /home/xaverw/rechnungen/scratch/dvb_td.F18 setenv WORK19 /home/xaverw/rechnungen/scratch/dvb_td.F19 setenv DASORT /home/xaverw/rechnungen/scratch/dvb_td.F20 setenv DFTINTS /home/xaverw/rechnungen/scratch/dvb_td.F21 setenv DFTGRID /home/xaverw/rechnungen/scratch/dvb_td.F22 setenv JKFILE /home/xaverw/rechnungen/scratch/dvb_td.F23 setenv ORDINT /home/xaverw/rechnungen/scratch/dvb_td.F24 setenv EFPIND /home/xaverw/rechnungen/scratch/dvb_td.F25 setenv PCMDATA /home/xaverw/rechnungen/scratch/dvb_td.F26 setenv PCMINTS /home/xaverw/rechnungen/scratch/dvb_td.F27 setenv SVPWRK1 /home/xaverw/rechnungen/scratch/dvb_td.F26 setenv SVPWRK2 /home/xaverw/rechnungen/scratch/dvb_td.F27 setenv COSCAV /home/xaverw/rechnungen/scratch/dvb_td.F26 setenv COSDATA ~xaverw/rechnungen/scratch/dvb_td.cosmo setenv COSPOT ~xaverw/rechnungen/scratch/dvb_td.pot setenv MLTPL /home/xaverw/rechnungen/scratch/dvb_td.F28 setenv MLTPLT /home/xaverw/rechnungen/scratch/dvb_td.F29 setenv DAFL30 /home/xaverw/rechnungen/scratch/dvb_td.F30 setenv SOINTX /home/xaverw/rechnungen/scratch/dvb_td.F31 setenv SOINTY /home/xaverw/rechnungen/scratch/dvb_td.F32 setenv SOINTZ /home/xaverw/rechnungen/scratch/dvb_td.F33 setenv SORESC /home/xaverw/rechnungen/scratch/dvb_td.F34 setenv GCILIST /home/xaverw/rechnungen/scratch/dvb_td.F37 setenv HESSIAN /home/xaverw/rechnungen/scratch/dvb_td.F38 setenv QMMMTEI /home/xaverw/rechnungen/scratch/dvb_td.F39 setenv SOCCDAT /home/xaverw/rechnungen/scratch/dvb_td.F40 setenv AABB41 /home/xaverw/rechnungen/scratch/dvb_td.F41 setenv BBAA42 /home/xaverw/rechnungen/scratch/dvb_td.F42 setenv BBBB43 /home/xaverw/rechnungen/scratch/dvb_td.F43 setenv MCQD50 /home/xaverw/rechnungen/scratch/dvb_td.F50 setenv MCQD51 /home/xaverw/rechnungen/scratch/dvb_td.F51 setenv MCQD52 /home/xaverw/rechnungen/scratch/dvb_td.F52 setenv MCQD53 /home/xaverw/rechnungen/scratch/dvb_td.F53 setenv MCQD54 /home/xaverw/rechnungen/scratch/dvb_td.F54 setenv MCQD55 /home/xaverw/rechnungen/scratch/dvb_td.F55 setenv MCQD56 /home/xaverw/rechnungen/scratch/dvb_td.F56 setenv MCQD57 /home/xaverw/rechnungen/scratch/dvb_td.F57 setenv MCQD58 /home/xaverw/rechnungen/scratch/dvb_td.F58 setenv MCQD59 /home/xaverw/rechnungen/scratch/dvb_td.F59 setenv MCQD60 /home/xaverw/rechnungen/scratch/dvb_td.F60 setenv MCQD61 /home/xaverw/rechnungen/scratch/dvb_td.F61 setenv MCQD62 /home/xaverw/rechnungen/scratch/dvb_td.F62 setenv MCQD63 /home/xaverw/rechnungen/scratch/dvb_td.F63 setenv MCQD64 /home/xaverw/rechnungen/scratch/dvb_td.F64 setenv NMRINT1 /home/xaverw/rechnungen/scratch/dvb_td.F61 setenv NMRINT2 /home/xaverw/rechnungen/scratch/dvb_td.F62 setenv NMRINT3 /home/xaverw/rechnungen/scratch/dvb_td.F63 setenv NMRINT4 /home/xaverw/rechnungen/scratch/dvb_td.F64 setenv NMRINT5 /home/xaverw/rechnungen/scratch/dvb_td.F65 setenv NMRINT6 /home/xaverw/rechnungen/scratch/dvb_td.F66 setenv DCPHFH2 /home/xaverw/rechnungen/scratch/dvb_td.F67 setenv DCPHF21 /home/xaverw/rechnungen/scratch/dvb_td.F68 setenv ELNUINT /home/xaverw/rechnungen/scratch/dvb_td.F67 setenv NUNUINT /home/xaverw/rechnungen/scratch/dvb_td.F68 setenv GVVPT /home/xaverw/rechnungen/scratch/dvb_td.F69 setenv NUMOIN /home/xaverw/rechnungen/scratch/dvb_td.F69 setenv NUMOCAS /home/xaverw/rechnungen/scratch/dvb_td.F70 setenv NUELMO /home/xaverw/rechnungen/scratch/dvb_td.F71 setenv NUELCAS /home/xaverw/rechnungen/scratch/dvb_td.F72 setenv RIVMAT /home/xaverw/rechnungen/scratch/dvb_td.F51 setenv RIT2A /home/xaverw/rechnungen/scratch/dvb_td.F52 setenv RIT3A /home/xaverw/rechnungen/scratch/dvb_td.F53 setenv RIT2B /home/xaverw/rechnungen/scratch/dvb_td.F54 setenv RIT3B /home/xaverw/rechnungen/scratch/dvb_td.F55 setenv GMCREF /home/xaverw/rechnungen/scratch/dvb_td.F70 setenv GMCO2R /home/xaverw/rechnungen/scratch/dvb_td.F71 setenv GMCROC /home/xaverw/rechnungen/scratch/dvb_td.F72 setenv GMCOOC /home/xaverw/rechnungen/scratch/dvb_td.F73 setenv GMCCC0 /home/xaverw/rechnungen/scratch/dvb_td.F74 setenv GMCHMA /home/xaverw/rechnungen/scratch/dvb_td.F75 setenv GMCEI1 /home/xaverw/rechnungen/scratch/dvb_td.F76 setenv GMCEI2 /home/xaverw/rechnungen/scratch/dvb_td.F77 setenv GMCEOB /home/xaverw/rechnungen/scratch/dvb_td.F78 setenv GMCEDT /home/xaverw/rechnungen/scratch/dvb_td.F79 setenv GMCERF /home/xaverw/rechnungen/scratch/dvb_td.F80 setenv GMCHCR /home/xaverw/rechnungen/scratch/dvb_td.F81 setenv GMCGJK /home/xaverw/rechnungen/scratch/dvb_td.F82 setenv GMCGAI /home/xaverw/rechnungen/scratch/dvb_td.F83 setenv GMCGEO /home/xaverw/rechnungen/scratch/dvb_td.F84 setenv GMCTE1 /home/xaverw/rechnungen/scratch/dvb_td.F85 setenv GMCTE2 /home/xaverw/rechnungen/scratch/dvb_td.F86 setenv GMCHEF /home/xaverw/rechnungen/scratch/dvb_td.F87 setenv GMCMOL /home/xaverw/rechnungen/scratch/dvb_td.F88 setenv GMCMOS /home/xaverw/rechnungen/scratch/dvb_td.F89 setenv GMCWGT /home/xaverw/rechnungen/scratch/dvb_td.F90 setenv GMCRM2 /home/xaverw/rechnungen/scratch/dvb_td.F91 setenv GMCRM1 /home/xaverw/rechnungen/scratch/dvb_td.F92 setenv GMCR00 /home/xaverw/rechnungen/scratch/dvb_td.F93 setenv GMCRP1 /home/xaverw/rechnungen/scratch/dvb_td.F94 setenv GMCRP2 /home/xaverw/rechnungen/scratch/dvb_td.F95 setenv GMCVEF /home/xaverw/rechnungen/scratch/dvb_td.F96 setenv GMCDIN /home/xaverw/rechnungen/scratch/dvb_td.F97 setenv GMC2SZ /home/xaverw/rechnungen/scratch/dvb_td.F98 setenv GMCCCS /home/xaverw/rechnungen/scratch/dvb_td.F99 unset echo /home/xaverw/programme/gamess/ddikick.x /home/xaverw/programme/gamess/gamess.01.x dvb_td -ddi 1 1 venus -scr /home/xaverw/rechnungen/scratch Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/xaverw/programme/gamess/gamess.01.x dvb_td ****************************************************** * GAMESS VERSION = 1 OCT 2010 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Apr 7 10:03:39 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $SYSTEM MWORDS=50 $END INPUT CARD> $CONTRL DFTTYP=B3LYP TDDFT=EXCITE $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $TDDFT NSTATE=10 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene restricted TDDFT calc INPUT CARD>Cnh 2 INPUT CARD> INPUT CARD>C 6.000000 -3.881780 0.364193 0.000000 INPUT CARD>C 6.000000 2.882128 0.534508 0.000000 INPUT CARD>C 6.000000 1.414167 0.236806 0.000000 INPUT CARD>C 6.000000 0.489011 1.316751 0.000000 INPUT CARD>C 6.000000 -0.894476 1.086798 0.000000 INPUT CARD>H 1.000000 -4.931923 0.048154 0.000000 INPUT CARD>H 1.000000 -3.701442 1.445229 0.000000 INPUT CARD>H 1.000000 3.132893 1.606558 0.000000 INPUT CARD>H 1.000000 0.868635 2.347802 0.000000 INPUT CARD>H 1.000000 -1.586939 1.937642 0.000000 INPUT CARD> $END 50000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene restricted TDDFT calc THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 7.3355005446 -0.6882249766 0.0000000000 C 6.0 -7.3355005446 0.6882249766 0.0000000000 C 6.0 -5.4464321815 -1.0100736582 0.0000000000 C 6.0 5.4464321815 1.0100736582 0.0000000000 C 6.0 -2.6723881309 -0.4474984522 0.0000000000 C 6.0 2.6723881309 0.4474984522 0.0000000000 C 6.0 -0.9240967950 -2.4882985841 0.0000000000 C 6.0 0.9240967950 2.4882985841 0.0000000000 C 6.0 1.6903145426 -2.0537504240 0.0000000000 C 6.0 -1.6903145426 2.0537504240 0.0000000000 H 1.0 9.3199830625 -0.0909978652 0.0000000000 H 1.0 -9.3199830625 0.0909978652 0.0000000000 H 1.0 6.9947111394 -2.7310867995 0.0000000000 H 1.0 -6.9947111394 2.7310867995 0.0000000000 H 1.0 -5.9203093189 -3.0359544034 0.0000000000 H 1.0 5.9203093189 3.0359544034 0.0000000000 H 1.0 -1.6414821333 -4.4367024534 0.0000000000 H 1.0 1.6414821333 4.4367024534 0.0000000000 H 1.0 2.9988798692 -3.6616124423 0.0000000000 H 1.0 -2.9988798692 3.6616124423 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.7976541 6.7660519 1.3442350 * 5.2974788 2 C 7.7976541 0.0000000 1.3442350 * 6.7660519 2.5397468 * 3 C 6.7660519 1.3442350 * 0.0000000 5.8625457 1.4978438 * 4 C 1.3442350 * 6.7660519 5.8625457 0.0000000 4.3649829 5 C 5.2974788 2.5397468 * 1.4978438 * 4.3649829 0.0000000 6 C 2.5397468 * 5.2974788 4.3649829 1.4978438 * 2.8677136 * 7 C 4.4733858 3.7863510 2.5177198 * 3.8460029 1.4220390 * 8 C 3.7863510 4.4733858 3.8460029 2.5177198 * 2.4567511 * 9 C 3.0734579 4.9917929 3.8167738 2.5650329 * 2.4601461 * 10 C 4.9917929 3.0734579 2.5650329 * 3.8167738 1.4219727 * 11 H 1.0966681 * 8.8233435 7.8291719 2.1309985 * 6.3488934 12 H 8.8233435 1.0966681 * 2.1309985 * 7.8291719 3.5292789 13 H 1.0959747 * 7.7961057 6.6462626 2.1425765 * 5.2564001 14 H 7.7961057 1.0959747 * 2.1425765 * 6.6462626 2.8391669 * 15 H 7.1238408 2.1082436 * 1.1009879 * 6.3847194 2.1977806 * 16 H 2.1082436 * 7.1238408 6.3847194 1.1009879 * 4.9065003 17 H 5.1479265 4.0538820 2.7096474 * 4.7303207 2.1803461 * 18 H 4.0538820 5.1479265 4.7303207 2.7096474 * 3.4483885 19 H 2.7824516 * 5.9334081 4.6841589 2.7908852 * 3.4495623 20 H 5.9334081 2.7824516 * 2.7908852 * 4.6841589 2.1813010 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5397468 * 4.4733858 3.7863510 3.0734579 4.9917929 2 C 5.2974788 3.7863510 4.4733858 4.9917929 3.0734579 3 C 4.3649829 2.5177198 * 3.8460029 3.8167738 2.5650329 * 4 C 1.4978438 * 3.8460029 2.5177198 * 2.5650329 * 3.8167738 5 C 2.8677136 * 1.4220390 * 2.4567511 * 2.4601461 * 1.4219727 * 6 C 0.0000000 2.4567511 * 1.4220390 * 1.4219727 * 2.4601461 * 7 C 2.4567511 * 0.0000000 2.8092454 * 1.4024673 * 2.4375089 * 8 C 1.4220390 * 2.8092454 * 0.0000000 2.4375089 * 1.4024673 * 9 C 1.4219727 * 1.4024673 * 2.4375089 * 0.0000000 2.8151144 * 10 C 2.4601461 * 2.4375089 * 1.4024673 * 2.8151144 * 0.0000000 11 H 3.5292789 5.5673929 4.6478417 4.1689039 5.9359112 12 H 6.3488934 4.6478417 5.5673929 5.9359112 4.1689039 13 H 2.8391669 * 4.1924221 4.2365371 2.8297581 * 5.2472491 14 H 5.2564001 4.2365371 4.1924221 5.2472491 2.8297581 * 15 H 4.9065003 2.6597181 * 4.6544521 4.0607698 3.5020961 16 H 2.1977806 * 4.6544521 2.6597181 * 3.5020961 4.0607698 17 H 3.4483885 1.0987177 * 3.9079600 2.1676465 * 3.4346972 18 H 2.1803461 * 3.9079600 1.0987177 * 3.4346972 2.1676465 * 19 H 2.1813010 * 2.1668120 * 3.4346062 1.0970144 * 3.9121168 20 H 3.4495623 3.4346062 2.1668120 * 3.9121168 1.0970144 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0966681 * 8.8233435 1.0959747 * 7.7961057 7.1238408 2 C 8.8233435 1.0966681 * 7.7961057 1.0959747 * 2.1082436 * 3 C 7.8291719 2.1309985 * 6.6462626 2.1425765 * 1.1009879 * 4 C 2.1309985 * 7.8291719 2.1425765 * 6.6462626 6.3847194 5 C 6.3488934 3.5292789 5.2564001 2.8391669 * 2.1977806 * 6 C 3.5292789 6.3488934 2.8391669 * 5.2564001 4.9065003 7 C 5.5673929 4.6478417 4.1924221 4.2365371 2.6597181 * 8 C 4.6478417 5.5673929 4.2365371 4.1924221 4.6544521 9 C 4.1689039 5.9359112 2.8297581 * 5.2472491 4.0607698 10 C 5.9359112 4.1689039 5.2472491 2.8297581 * 3.5020961 11 H 0.0000000 9.8643162 1.8616933 * 8.7615743 8.2140051 12 H 9.8643162 0.0000000 8.7615743 1.8616933 * 2.4442956 * 13 H 1.8616933 * 8.7615743 0.0000000 7.9471655 6.8362389 14 H 8.7615743 1.8616933 * 7.9471655 0.0000000 3.1042957 15 H 8.2140051 2.4442956 * 6.8362389 3.1042957 0.0000000 16 H 2.4442956 * 8.2140051 3.1042957 6.8362389 7.0416041 17 H 6.2397800 4.7170875 4.6583518 4.7341187 2.3825001 * 18 H 4.7170875 6.2397800 4.7341187 4.6583518 5.6257612 19 H 3.8417552 6.8146128 2.1710812 * 6.2778014 4.7314301 20 H 6.8146128 3.8417552 6.2778014 2.1710812 * 3.8666946 16 H 17 H 18 H 19 H 20 H 1 C 2.1082436 * 5.1479265 4.0538820 2.7824516 * 5.9334081 2 C 7.1238408 4.0538820 5.1479265 5.9334081 2.7824516 * 3 C 6.3847194 2.7096474 * 4.7303207 4.6841589 2.7908852 * 4 C 1.1009879 * 4.7303207 2.7096474 * 2.7908852 * 4.6841589 5 C 4.9065003 2.1803461 * 3.4483885 3.4495623 2.1813010 * 6 C 2.1977806 * 3.4483885 2.1803461 * 2.1813010 * 3.4495623 7 C 4.6544521 1.0987177 * 3.9079600 2.1668120 * 3.4346062 8 C 2.6597181 * 3.9079600 1.0987177 * 3.4346062 2.1668120 * 9 C 3.5020961 2.1676465 * 3.4346972 1.0970144 * 3.9121168 10 C 4.0607698 3.4346972 2.1676465 * 3.9121168 1.0970144 * 11 H 2.4442956 * 6.2397800 4.7170875 3.8417552 6.8146128 12 H 8.2140051 4.7170875 6.2397800 6.8146128 3.8417552 13 H 3.1042957 4.6583518 4.7341187 2.1710812 * 6.2778014 14 H 6.8362389 4.7341187 4.6583518 6.2778014 2.1710812 * 15 H 7.0416041 2.3825001 * 5.6257612 4.7314301 3.8666946 16 H 0.0000000 5.6257612 2.3825001 * 3.8666946 4.7314301 17 H 5.6257612 0.0000000 5.0066759 2.4895933 * 4.3452262 18 H 2.3825001 * 5.0066759 0.0000000 4.3452262 2.4895933 * 19 H 3.8666946 2.4895933 * 4.3452262 0.0000000 5.0091244 20 H 4.7314301 4.3452262 2.4895933 * 5.0091244 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 C 15 S 19 71.6168373 0.154328967295 15 S 20 13.0450963 0.535328142282 15 S 21 3.5305122 0.444634542185 16 L 22 2.9412494 -0.099967229187 0.155916274999 16 L 23 0.6834831 0.399512826089 0.607683718598 16 L 24 0.2222899 0.700115468880 0.391957393099 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 H 24 S 34 3.4252509 0.154328967295 24 S 35 0.6239137 0.535328142282 24 S 36 0.1688554 0.444634542185 H 26 S 37 3.4252509 0.154328967295 26 S 38 0.6239137 0.535328142282 26 S 39 0.1688554 0.444634542185 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.9370013952 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =EXCITE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 50000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 50000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 10 IROOT= 1 MULT= 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 3387 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 5884 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 18 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =13103 II,JST,KST,LST = 21 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 22 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 23 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 24 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 25 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 26 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 27 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 28 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 29 1 1 1 NREC = 20 INTLOC =10285 II,JST,KST,LST = 30 1 1 1 NREC = 20 INTLOC =10285 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.14% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 445.9370013952 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708542 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4387730800 -379.4387730800 0.191911905 0.665502417 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7614507861 -0.3226777061 0.050332387 0.036502236 3 2 0 -379.7682855718 -0.0068347856 0.016935301 0.010715949 4 3 0 -379.7688446162 -0.0005590444 0.006148606 0.005596035 5 4 0 -379.7689587500 -0.0001141338 0.001361840 0.001078740 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0439700974 -2.2750113473 0.045542402 0.095737532 7 6 0 -382.0515864860 -0.0076163886 0.014677903 0.006138805 8 7 0 -382.0518251775 -0.0002386915 0.006629223 0.003081004 9 8 0 -382.0519124284 -0.0000872510 0.003369882 0.001952943 10 9 0 -382.0519243780 -0.0000119496 0.000448633 0.000326072 11 10 0 -382.0519245506 -0.0000001726 0.000181393 0.000111825 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -382.0506345812 0.0012899694 0.000365764 0.000421479 13 12 0 -382.0506352653 -0.0000006841 0.000202546 0.000077309 14 13 0 -382.0506352977 -0.0000000324 0.000194473 0.000091672 15 14 0 -382.0506353262 -0.0000000285 0.000078406 0.000043080 16 15 0 -382.0506353330 -0.0000000068 0.000008318 0.000006379 17 16 0 -382.0506353332 -0.0000000002 0.000000691 0.000000474 18 17 0 -382.0506353332 -0.0000000000 0.000000218 0.000000132 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 37.4 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506353332 AFTER 18 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262593534 TOTAL ELECTRON NUMBER = 69.9994041533 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 BU AG BU AG AG 1 C 1 S -0.000179 0.000193 0.008121 -0.008115 -0.000287 2 C 1 S -0.000471 0.000474 0.007619 -0.007617 -0.000050 3 C 1 X 0.000281 -0.000288 -0.003442 0.003441 0.000009 4 C 1 Y 0.000007 -0.000006 0.003046 -0.003046 0.000034 5 C 1 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 6 C 2 S 0.000179 0.000193 -0.008121 -0.008115 -0.000287 7 C 2 S 0.000471 0.000474 -0.007619 -0.007617 -0.000050 8 C 2 X 0.000281 0.000288 -0.003442 -0.003441 -0.000009 9 C 2 Y 0.000007 0.000006 0.003046 0.003046 -0.000034 10 C 2 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 11 C 3 S -0.027055 -0.027420 0.699777 0.699692 -0.000801 12 C 3 S -0.006710 -0.006779 0.030786 0.030768 -0.000042 13 C 3 X -0.003973 -0.004012 -0.001086 -0.001096 -0.000034 14 C 3 Y -0.000905 -0.000913 0.000751 0.000749 0.000108 15 C 3 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 4 S 0.027055 -0.027420 -0.699777 0.699692 -0.000801 17 C 4 S 0.006710 -0.006779 -0.030786 0.030768 -0.000042 18 C 4 X -0.003973 0.004012 -0.001086 0.001096 0.000034 19 C 4 Y -0.000905 0.000913 0.000751 -0.000749 -0.000108 20 C 4 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 21 C 5 S 0.699296 0.699293 0.027511 0.027744 0.003169 22 C 5 S 0.031568 0.031360 -0.004098 -0.004056 -0.000784 23 C 5 X 0.000908 0.000632 0.004163 0.004131 0.000547 24 C 5 Y 0.000020 -0.000032 0.000669 0.000654 -0.005256 25 C 5 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 6 S -0.699296 0.699293 -0.027511 0.027744 0.003169 27 C 6 S -0.031568 0.031360 0.004098 -0.004056 -0.000784 28 C 6 X 0.000908 -0.000632 0.004163 -0.004131 -0.000547 29 C 6 Y 0.000020 0.000032 0.000669 -0.000654 0.005256 30 C 6 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 7 S -0.018919 -0.019391 -0.011739 -0.014705 -0.439455 32 C 7 S -0.007746 -0.006930 -0.000679 -0.000684 -0.024452 33 C 7 X 0.002628 0.002997 -0.000019 0.000063 -0.003664 34 C 7 Y -0.003534 -0.003322 -0.000133 -0.000189 -0.001021 35 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 36 C 8 S 0.018919 -0.019391 0.011739 -0.014705 -0.439455 37 C 8 S 0.007746 -0.006930 0.000679 -0.000684 -0.024452 38 C 8 X 0.002628 -0.002997 -0.000019 -0.000063 0.003664 39 C 8 Y -0.003534 0.003322 -0.000133 0.000189 0.001021 40 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 41 C 9 S 0.019229 -0.019559 0.009599 -0.011001 0.544849 42 C 9 S 0.007710 -0.006873 0.000548 -0.000421 0.028106 43 C 9 X 0.001323 -0.001753 -0.000096 -0.000006 -0.003239 44 C 9 Y 0.004169 -0.004069 0.000129 -0.000211 -0.000074 45 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 46 C 10 S -0.019229 -0.019559 -0.009599 -0.011001 0.544849 47 C 10 S -0.007710 -0.006873 -0.000548 -0.000421 0.028106 48 C 10 X 0.001323 0.001753 -0.000096 0.000006 0.003239 49 C 10 Y 0.004169 0.004069 0.000129 0.000211 0.000074 50 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 51 H 11 S 0.000028 -0.000027 -0.000217 0.000217 -0.000004 52 H 12 S -0.000028 -0.000027 0.000217 0.000217 -0.000004 53 H 13 S 0.000149 -0.000141 -0.000186 0.000187 0.000155 54 H 14 S -0.000149 -0.000141 0.000186 0.000187 0.000155 55 H 15 S 0.000323 0.000334 -0.006419 -0.006417 -0.000004 56 H 16 S -0.000323 0.000334 0.006419 -0.006417 -0.000004 57 H 17 S 0.000336 0.000223 0.000102 0.000108 0.004064 58 H 18 S -0.000336 0.000223 -0.000102 0.000108 0.004064 59 H 19 S -0.000334 0.000223 0.000044 -0.000058 -0.005044 60 H 20 S 0.000334 0.000223 -0.000044 -0.000058 -0.005044 6 7 8 9 10 -10.0029 -10.0022 -10.0021 -9.9882 -9.9882 BU BU AG BU AG 1 C 1 S 0.000934 0.000216 -0.001150 0.700477 0.700477 2 C 1 S 0.000278 -0.000026 -0.000326 0.030866 0.030865 3 C 1 X -0.000142 0.000010 0.000184 -0.000936 -0.000935 4 C 1 Y 0.000027 -0.000052 -0.000053 0.000889 0.000889 5 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000 6 C 2 S -0.000934 -0.000216 -0.001150 -0.700477 0.700477 7 C 2 S -0.000278 0.000026 -0.000326 -0.030866 0.030865 8 C 2 X -0.000142 0.000010 -0.000184 -0.000936 0.000935 9 C 2 Y 0.000027 -0.000052 0.000053 0.000889 -0.000889 10 C 2 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 3 S 0.013731 -0.003324 0.017292 -0.009014 0.009018 12 C 3 S 0.000730 -0.000172 0.000751 0.006893 -0.006893 13 C 3 X -0.000053 0.000024 -0.000187 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0.383403 0.392139 0.128349 -0.534066 -0.241215 39 C 8 Y 0.254845 -0.111269 -0.194598 0.239432 -0.568314 40 C 8 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 41 C 9 S -0.031817 -0.016583 0.020740 -0.007584 -0.056755 42 C 9 S 0.218889 0.120170 -0.154837 0.051450 0.413834 43 C 9 X -0.305166 -0.449262 -0.214110 0.411044 -0.395891 44 C 9 Y -0.172787 0.021832 -0.046630 0.435995 0.496518 45 C 9 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 46 C 10 S -0.031817 -0.016583 -0.020740 -0.007584 0.056755 47 C 10 S 0.218889 0.120170 0.154837 0.051450 -0.413834 48 C 10 X 0.305166 0.449262 -0.214110 -0.411044 -0.395891 49 C 10 Y 0.172787 -0.021832 -0.046630 -0.435995 0.496518 50 C 10 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 51 H 11 S -0.330704 0.115751 0.093271 -0.047885 0.064756 52 H 12 S -0.330704 0.115751 -0.093271 -0.047885 -0.064756 53 H 13 S 0.289381 -0.262894 0.010069 -0.032485 -0.137209 54 H 14 S 0.289381 -0.262894 -0.010069 -0.032485 0.137209 55 H 15 S 0.314997 -0.147302 0.170958 0.157538 0.048111 56 H 16 S 0.314997 -0.147302 -0.170958 0.157538 -0.048111 57 H 17 S -0.209840 0.041528 0.020833 -0.007351 -0.269652 58 H 18 S -0.209840 0.041528 -0.020833 -0.007351 0.269652 59 H 19 S -0.057128 0.196090 0.104481 0.039214 0.277856 60 H 20 S -0.057128 0.196090 -0.104481 0.039214 -0.277856 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 40.50 TOTAL CPU TIME = 40.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.0 SECONDS, CPU UTILIZATION IS 99.63% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.6401858260 TWO ELECTRON ENERGY = 572.6525490977 NUCLEAR REPULSION ENERGY = 445.9370013952 ------------------ TOTAL ENERGY = -382.0506353332 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525490977 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4834751717 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370013952 ------------------ TOTAL POTENTIAL ENERGY = -757.8939246788 TOTAL KINETIC ENERGY = 375.8432893457 VIRIAL RATIO (V/T) = 2.0165157824 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 -0.000869 -0.000869 0.000000 2 0.000000 0.000000 -0.000869 -0.000869 0.000000 3 0.000968 0.001005 1.000113 0.999864 0.000002 4 0.000968 0.001005 1.000113 0.999864 0.000002 5 0.999028 0.998916 0.000912 0.000942 -0.000569 6 0.999028 0.998916 0.000912 0.000942 -0.000569 7 -0.000015 0.000027 0.000279 0.000439 0.394539 8 -0.000015 0.000027 0.000279 0.000439 0.394539 9 0.000014 0.000048 0.000186 0.000245 0.606608 10 0.000014 0.000048 0.000186 0.000245 0.606608 11 0.000000 0.000000 0.000002 0.000002 0.000000 12 0.000000 0.000000 0.000002 0.000002 0.000000 13 -0.000000 -0.000000 0.000001 0.000001 0.000000 14 -0.000000 -0.000000 0.000001 0.000001 0.000000 15 0.000001 0.000001 -0.000625 -0.000624 0.000000 16 0.000001 0.000001 -0.000625 -0.000624 0.000000 17 0.000002 0.000001 0.000000 -0.000000 -0.000222 18 0.000002 0.000001 0.000000 -0.000000 -0.000222 19 0.000002 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0.005939 18 0.017545 0.005635 0.003369 0.062673 0.005939 19 0.017762 0.007529 0.001467 0.052593 0.015972 20 0.017762 0.007529 0.001467 0.052593 0.015972 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.162263 0.043100 0.242094 0.110129 0.177556 2 0.162263 0.043100 0.242094 0.110129 0.177556 3 0.173092 0.039437 0.260495 0.084060 0.201998 4 0.173092 0.039437 0.260495 0.084060 0.201998 5 0.196369 0.225215 0.086821 0.130394 0.093374 6 0.196369 0.225215 0.086821 0.130394 0.093374 7 0.124765 0.281589 0.048567 0.170454 0.144518 8 0.124765 0.281589 0.048567 0.170454 0.144518 9 0.157724 0.226753 0.048308 0.232499 0.096960 10 0.157724 0.226753 0.048308 0.232499 0.096960 11 0.046043 0.020863 0.064454 0.037025 0.001542 12 0.046043 0.020863 0.064454 0.037025 0.001542 13 0.052516 0.002052 0.108275 0.034436 0.111585 14 0.052516 0.002052 0.108275 0.034436 0.111585 15 0.031020 0.005194 0.118359 0.048861 0.079259 16 0.031020 0.005194 0.118359 0.048861 0.079259 17 0.001904 0.125518 0.009541 0.040342 0.063412 18 0.001904 0.125518 0.009541 0.040342 0.063412 19 0.054303 0.030279 0.013088 0.111802 0.029796 20 0.054303 0.030279 0.013088 0.111802 0.029796 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.191794 0.080453 0.208575 0.363012 0.018505 2 0.191794 0.080453 0.208575 0.363012 0.018505 3 0.212364 0.053975 0.107418 0.220283 0.014454 4 0.212364 0.053975 0.107418 0.220283 0.014454 5 0.125200 0.115274 0.216648 0.009280 0.036252 6 0.125200 0.115274 0.216648 0.009280 0.036252 7 0.126208 0.213560 0.046121 0.030283 0.351434 8 0.126208 0.213560 0.046121 0.030283 0.351434 9 0.097437 0.183508 0.204788 0.069633 0.258787 10 0.097437 0.183508 0.204788 0.069633 0.258787 11 0.105044 0.034023 0.021426 0.204994 0.000615 12 0.105044 0.034023 0.021426 0.204994 0.000615 13 0.016951 0.005263 0.137752 0.001351 0.007654 14 0.016951 0.005263 0.137752 0.001351 0.007654 15 0.081534 0.002344 0.000446 0.063579 0.000689 16 0.081534 0.002344 0.000446 0.063579 0.000689 17 0.032700 0.153415 0.003886 0.000042 0.178566 18 0.032700 0.153415 0.003886 0.000042 0.178566 19 0.010769 0.158186 0.052941 0.037544 0.133044 20 0.010769 0.158186 0.052941 0.037544 0.133044 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.208912 0.257356 0.026159 0.158327 0.054621 2 0.208912 0.257356 0.026159 0.158327 0.054621 3 0.203238 0.148355 0.093056 0.199646 0.164177 4 0.203238 0.148355 0.093056 0.199646 0.164177 5 0.163525 0.031819 0.343520 0.170280 0.213617 6 0.163525 0.031819 0.343520 0.170280 0.213617 7 0.169465 0.096460 0.269216 0.015789 0.225717 8 0.169465 0.096460 0.269216 0.015789 0.225717 9 0.117860 0.063578 0.268048 0.055282 0.151165 10 0.117860 0.063578 0.268048 0.055282 0.151165 11 0.067227 0.050901 0.000000 0.105116 0.042058 12 0.067227 0.050901 0.000000 0.105116 0.042058 13 0.007648 0.185810 0.000000 0.124758 0.006152 14 0.007648 0.185810 0.000000 0.124758 0.006152 15 0.056119 0.102856 0.000000 0.159123 0.010070 16 0.056119 0.102856 0.000000 0.159123 0.010070 17 0.000104 0.062673 0.000000 0.005027 0.000871 18 0.000104 0.062673 0.000000 0.005027 0.000871 19 0.005902 0.000193 0.000000 0.006651 0.131552 20 0.005902 0.000193 0.000000 0.006651 0.131552 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.033938 0.199427 0.429734 0.000217 0.350834 2 0.033938 0.199427 0.429734 0.000217 0.350834 3 0.079745 0.382010 0.415459 0.000000 0.107398 4 0.079745 0.382010 0.415459 0.000000 0.107398 5 0.224498 0.325261 0.000636 0.000076 0.323887 6 0.224498 0.325261 0.000636 0.000076 0.323887 7 0.128067 0.046455 0.078153 0.506336 0.101212 8 0.128067 0.046455 0.078153 0.506336 0.101212 9 0.209686 0.046847 0.076018 0.493371 0.116669 10 0.209686 0.046847 0.076018 0.493371 0.116669 11 0.017604 0.000000 0.000000 0.000000 0.000000 12 0.017604 0.000000 0.000000 0.000000 0.000000 13 0.029477 0.000000 0.000000 0.000000 0.000000 14 0.029477 0.000000 0.000000 0.000000 0.000000 15 0.076014 0.000000 0.000000 0.000000 0.000000 16 0.076014 0.000000 0.000000 0.000000 0.000000 17 0.150253 0.000000 0.000000 0.000000 0.000000 18 0.150253 0.000000 0.000000 0.000000 0.000000 19 0.050717 0.000000 0.000000 0.000000 0.000000 20 0.050717 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99097 1.98568 2 C 1 S 1.17796 1.04744 3 C 1 X 0.98787 1.02542 4 C 1 Y 0.99136 1.02577 5 C 1 Z 1.00637 1.00718 6 C 2 S 1.99097 1.98568 7 C 2 S 1.17796 1.04744 8 C 2 X 0.98787 1.02542 9 C 2 Y 0.99136 1.02577 10 C 2 Z 1.00637 1.00718 11 C 3 S 1.99088 1.98539 12 C 3 S 1.16299 1.04816 13 C 3 X 0.93566 0.98649 14 C 3 Y 0.98876 1.02154 15 C 3 Z 0.99792 0.99730 16 C 4 S 1.99088 1.98539 17 C 4 S 1.16299 1.04816 18 C 4 X 0.93566 0.98649 19 C 4 Y 0.98876 1.02154 20 C 4 Z 0.99792 0.99730 21 C 5 S 1.99065 1.98480 22 C 5 S 1.14617 1.04751 23 C 5 X 0.92951 0.97549 24 C 5 Y 0.94464 0.99596 25 C 5 Z 0.99338 0.99247 26 C 6 S 1.99065 1.98480 27 C 6 S 1.14617 1.04751 28 C 6 X 0.92951 0.97549 29 C 6 Y 0.94464 0.99596 30 C 6 Z 0.99338 0.99247 31 C 7 S 1.99080 1.98530 32 C 7 S 1.16016 1.04650 33 C 7 X 0.95074 1.00346 34 C 7 Y 0.97351 1.00689 35 C 7 Z 1.00137 1.00169 36 C 8 S 1.99080 1.98530 37 C 8 S 1.16016 1.04650 38 C 8 X 0.95074 1.00346 39 C 8 Y 0.97351 1.00689 40 C 8 Z 1.00137 1.00169 41 C 9 S 1.99077 1.98525 42 C 9 S 1.15797 1.04421 43 C 9 X 0.96190 1.00752 44 C 9 Y 0.96537 1.00576 45 C 9 Z 1.00095 1.00136 46 C 10 S 1.99077 1.98525 47 C 10 S 1.15797 1.04421 48 C 10 X 0.96190 1.00752 49 C 10 Y 0.96537 1.00576 50 C 10 Z 1.00095 1.00136 51 H 11 S 0.92086 0.95507 52 H 12 S 0.92086 0.95507 53 H 13 S 0.92403 0.95707 54 H 14 S 0.92403 0.95707 55 H 15 S 0.92346 0.95907 56 H 16 S 0.92346 0.95907 57 H 17 S 0.92217 0.95790 58 H 18 S 0.92217 0.95790 59 H 19 S 0.92084 0.95636 60 H 20 S 0.92084 0.95636 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8498755 2 -0.0000000 4.8498755 3 -0.0000000 0.5860386 4.7985731 4 0.5860386 -0.0000000 0.0000001 4.7985731 5 0.0000001 -0.0237839 0.4118141 0.0000161 4.7787511 6 -0.0237839 0.0000001 0.0000161 0.4118141 -0.0098863 7 0.0000151 0.0006811 -0.0288368 0.0007473 0.4889649 8 0.0006811 0.0000151 0.0007473 -0.0288368 -0.0270723 9 -0.0040280 -0.0000068 0.0008236 -0.0241071 -0.0271786 10 -0.0000068 -0.0040280 -0.0241071 0.0008236 0.4881442 11 0.3882468 0.0000000 -0.0000000 -0.0239861 0.0000000 12 0.0000000 0.3882468 -0.0239861 -0.0000000 0.0013152 13 0.3859177 0.0000000 0.0000000 -0.0239501 -0.0000003 14 0.0000000 0.3859177 -0.0239501 0.0000000 -0.0035549 15 0.0000000 -0.0278031 0.3860964 -0.0000000 -0.0258867 16 -0.0278031 0.0000000 -0.0000000 0.3860964 -0.0000007 17 0.0000001 0.0000293 -0.0038827 -0.0000142 -0.0251579 18 0.0000293 0.0000001 -0.0000142 -0.0038827 0.0013313 19 -0.0006458 0.0000001 -0.0000152 -0.0031001 0.0013298 20 0.0000001 -0.0006458 -0.0031001 -0.0000152 -0.0247940 6 7 8 9 10 6 4.7787511 7 -0.0270723 4.8143382 8 0.4889649 -0.0108679 4.8143382 9 0.4881442 0.5088190 -0.0304962 4.8108125 10 -0.0271786 -0.0304962 0.5088190 -0.0105273 4.8108125 11 0.0013152 0.0000001 -0.0000156 0.0000186 0.0000001 12 0.0000000 -0.0000156 0.0000001 0.0000001 0.0000186 13 -0.0035549 -0.0000120 0.0000126 -0.0006070 -0.0000004 14 -0.0000003 0.0000126 -0.0000120 -0.0000004 -0.0006070 15 -0.0000007 -0.0039338 -0.0000168 0.0000218 0.0010790 16 -0.0258867 -0.0000168 -0.0039338 0.0010790 0.0000218 17 0.0013313 0.3879203 0.0000372 -0.0251750 0.0013319 18 -0.0251579 0.0000372 0.3879203 0.0013319 -0.0251750 19 -0.0247940 -0.0250498 0.0013459 0.3879988 0.0000328 20 0.0013298 0.0013459 -0.0250498 0.0000328 0.3879988 11 12 13 14 15 11 0.5840636 12 -0.0000000 0.5840636 13 -0.0236655 0.0000000 0.5872443 14 0.0000000 -0.0236655 -0.0000000 0.5872443 15 -0.0000000 -0.0051003 -0.0000000 0.0020553 0.5959145 16 -0.0051003 -0.0000000 0.0020553 -0.0000000 0.0000000 17 -0.0000000 -0.0000022 0.0000023 0.0000008 0.0010188 18 -0.0000022 -0.0000000 0.0000008 0.0000023 0.0000004 19 -0.0000172 -0.0000000 0.0005878 0.0000000 -0.0000016 20 -0.0000000 -0.0000172 0.0000000 0.0005878 0.0000194 16 17 18 19 20 16 0.5959145 17 0.0000004 0.5885279 18 0.0010188 0.0000019 0.5885279 19 0.0000194 -0.0037656 -0.0000339 0.5869438 20 -0.0000016 -0.0000339 -0.0037656 0.0000019 0.5869438 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.154537 -0.154537 6.091500 -0.091500 2 C 6.154537 -0.154537 6.091500 -0.091500 3 C 6.076217 -0.076217 6.038885 -0.038885 4 C 6.076217 -0.076217 6.038885 -0.038885 5 C 6.004351 -0.004351 5.996230 0.003770 6 C 6.004351 -0.004351 5.996230 0.003770 7 C 6.076581 -0.076581 6.043827 -0.043827 8 C 6.076581 -0.076581 6.043827 -0.043827 9 C 6.076956 -0.076956 6.044093 -0.044093 10 C 6.076956 -0.076956 6.044093 -0.044093 11 H 0.920857 0.079143 0.955069 0.044931 12 H 0.920857 0.079143 0.955069 0.044931 13 H 0.924031 0.075969 0.957067 0.042933 14 H 0.924031 0.075969 0.957067 0.042933 15 H 0.923463 0.076537 0.959069 0.040931 16 H 0.923463 0.076537 0.959069 0.040931 17 H 0.922171 0.077829 0.957898 0.042102 18 H 0.922171 0.077829 0.957898 0.042102 19 H 0.920837 0.079163 0.956362 0.043638 20 H 0.920837 0.079163 0.956362 0.043638 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 1.344 1.901 1 11 1.097 0.969 1 13 1.096 0.966 2 3 1.344 1.901 2 12 1.097 0.969 2 14 1.096 0.966 3 5 1.498 1.066 3 15 1.101 0.959 4 6 1.498 1.066 4 16 1.101 0.959 5 6 2.868 0.099 5 7 1.422 1.363 5 10 1.422 1.365 6 8 1.422 1.363 6 9 1.422 1.365 7 8 2.809 0.099 7 9 1.402 1.465 7 17 1.099 0.961 8 10 1.402 1.465 8 18 1.099 0.961 9 10 2.815 0.102 9 19 1.097 0.959 10 20 1.097 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 0.000 2 C 3.965 3.965 0.000 3 C 3.968 3.968 -0.000 4 C 3.968 3.968 -0.000 5 C 3.973 3.973 -0.000 6 C 3.973 3.973 -0.000 7 C 3.969 3.969 0.000 8 C 3.969 3.969 0.000 9 C 3.970 3.970 -0.000 10 C 3.970 3.970 -0.000 11 H 0.994 0.994 -0.000 12 H 0.994 0.994 -0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 H 0.994 0.994 -0.000 16 H 0.994 0.994 -0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 -0.000 20 H 0.994 0.994 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 40.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.0 SECONDS, CPU UTILIZATION IS 99.63% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- REGENERATING AO INTEGRAL LIST IN C1 SYMMETRY FOR TDDFT ITERATIONS... -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 46 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 204 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 333 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1414 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1696 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 4271 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5182 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =13209 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 164 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 1062 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 5118 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 4193 II,JST,KST,LST = 16 1 1 1 NREC = 5 INTLOC =10930 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC =12416 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC = 8331 II,JST,KST,LST = 19 1 1 1 NREC = 14 INTLOC = 3546 II,JST,KST,LST = 20 1 1 1 NREC = 15 INTLOC = 4511 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC =14526 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5203 II,JST,KST,LST = 23 1 1 1 NREC = 24 INTLOC =11465 II,JST,KST,LST = 24 1 1 1 NREC = 26 INTLOC = 8890 II,JST,KST,LST = 25 1 1 1 NREC = 28 INTLOC = 7324 II,JST,KST,LST = 26 1 1 1 NREC = 30 INTLOC =10418 II,JST,KST,LST = 27 1 1 1 NREC = 33 INTLOC = 77 II,JST,KST,LST = 28 1 1 1 NREC = 35 INTLOC =14154 II,JST,KST,LST = 29 1 1 1 NREC = 39 INTLOC = 1109 II,JST,KST,LST = 30 1 1 1 NREC = 42 INTLOC = 5802 SCHWARZ INEQUALITY TEST SKIPPED 45896 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673621 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 41.3 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.5 SECONDS, CPU UTILIZATION IS 99.64% -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 10 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 87162 NRAD = 48 NLEB = 110 COMPUTING GAS PHASE SPECTRUM FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 2984110 MEM2 = 12750 MEMGRID= 850408 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 3847269 WORDS. INITIAL VECTORS / MXVEC 10 / 500 ITERATION # 1 CURRENT VECTORS 1 TO 10 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 5.376268 EV STATE NUMBER 2 ENERGY = 5.887296 EV STATE NUMBER 3 ENERGY = 6.251040 EV STATE NUMBER 4 ENERGY = 7.419865 EV STATE NUMBER 5 ENERGY = 7.936744 EV STATE NUMBER 6 ENERGY = 8.147631 EV STATE NUMBER 7 ENERGY = 8.242371 EV STATE NUMBER 8 ENERGY = 8.703474 EV STATE NUMBER 9 ENERGY = 9.192177 EV STATE NUMBER 10 ENERGY = 10.865600 EV MAX ERROR = 1.560E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 11 TO 30 ( 20 VECTORS) STATE NUMBER 1 ENERGY = 5.337184 EV STATE NUMBER 2 ENERGY = 5.378580 EV STATE NUMBER 3 ENERGY = 6.217112 EV STATE NUMBER 4 ENERGY = 6.779053 EV STATE NUMBER 5 ENERGY = 7.413080 EV STATE NUMBER 6 ENERGY = 7.551935 EV STATE NUMBER 7 ENERGY = 7.593626 EV STATE NUMBER 8 ENERGY = 7.776688 EV STATE NUMBER 9 ENERGY = 8.083357 EV STATE NUMBER 10 ENERGY = 8.452779 EV MAX ERROR = 8.684E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 31 TO 50 ( 20 VECTORS) STATE NUMBER 1 ENERGY = 5.335996 EV STATE NUMBER 2 ENERGY = 5.372181 EV STATE NUMBER 3 ENERGY = 6.215337 EV STATE NUMBER 4 ENERGY = 6.771251 EV STATE NUMBER 5 ENERGY = 7.409154 EV STATE NUMBER 6 ENERGY = 7.456496 EV STATE NUMBER 7 ENERGY = 7.547997 EV STATE NUMBER 8 ENERGY = 7.738893 EV STATE NUMBER 9 ENERGY = 8.048133 EV STATE NUMBER 10 ENERGY = 8.439411 EV MAX ERROR = 4.595E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 51 TO 70 ( 20 VECTORS) STATE NUMBER 1 ENERGY = 5.335987 EV STATE NUMBER 2 ENERGY = 5.372144 EV STATE NUMBER 3 ENERGY = 6.215270 EV STATE NUMBER 4 ENERGY = 6.771145 EV STATE NUMBER 5 ENERGY = 7.408204 EV STATE NUMBER 6 ENERGY = 7.449489 EV STATE NUMBER 7 ENERGY = 7.547971 EV STATE NUMBER 8 ENERGY = 7.737810 EV STATE NUMBER 9 ENERGY = 8.047714 EV STATE NUMBER 10 ENERGY = 8.439303 EV MAX ERROR = 8.545E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 71 TO 84 ( 14 VECTORS) STATE NUMBER 1 ENERGY = 5.335987 EV STATE NUMBER 2 ENERGY = 5.372143 EV STATE NUMBER 3 ENERGY = 6.215270 EV STATE NUMBER 4 ENERGY = 6.771143 EV STATE NUMBER 5 ENERGY = 7.408189 EV STATE NUMBER 6 ENERGY = 7.449396 EV STATE NUMBER 7 ENERGY = 7.547970 EV STATE NUMBER 8 ENERGY = 7.737792 EV STATE NUMBER 9 ENERGY = 8.047706 EV STATE NUMBER 10 ENERGY = 8.439300 EV MAX ERROR = 5.362E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 85 TO 90 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.335987 EV STATE NUMBER 2 ENERGY = 5.372143 EV STATE NUMBER 3 ENERGY = 6.215270 EV STATE NUMBER 4 ENERGY = 6.771143 EV STATE NUMBER 5 ENERGY = 7.408189 EV STATE NUMBER 6 ENERGY = 7.449393 EV STATE NUMBER 7 ENERGY = 7.547970 EV STATE NUMBER 8 ENERGY = 7.737792 EV STATE NUMBER 9 ENERGY = 8.047705 EV STATE NUMBER 10 ENERGY = 8.439300 EV MAX ERROR = 4.998E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 90 / 500 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 875 NUMBER OF ATOMIC ORBITALS = 60 NUMBER OF ELECTRONS = 70.0008245 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 5.335987 EV OSCILLATOR STRENGTH = 0.160844 LAMBDA DIAGNOSTIC = 0.578 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 34 36 -0.683087 -0.003517 35 36 0.426569 -0.051242 32 37 -0.062906 -0.010270 34 37 0.050874 0.008526 35 37 0.586969 0.018120 34 39 -0.038869 -0.003049 STATE # 2 ENERGY = 5.372143 EV OSCILLATOR STRENGTH = 0.683060 LAMBDA DIAGNOSTIC = 0.831 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 34 36 -0.356900 0.001820 35 36 -0.900115 0.111988 32 37 -0.032949 -0.005971 34 37 -0.085387 -0.015175 35 37 0.239353 0.008859 33 38 -0.056848 -0.029557 32 39 -0.040976 -0.019720 STATE # 3 ENERGY = 6.215270 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.788 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 33 36 0.798383 -0.011022 32 38 -0.038800 0.003188 35 38 0.597216 0.019516 33 39 0.065558 0.007880 STATE # 4 ENERGY = 6.771143 EV OSCILLATOR STRENGTH = 0.181469 LAMBDA DIAGNOSTIC = 0.508 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 34 36 -0.606642 0.078046 35 36 0.041876 -0.006878 32 37 -0.207712 -0.041551 35 37 -0.750176 0.074874 33 38 0.033313 0.001473 34 39 0.166167 0.040713 STATE # 5 ENERGY = 7.408189 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.440 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 33 36 -0.219904 0.033647 33 37 -0.804707 0.004520 32 38 -0.062582 -0.009591 34 38 -0.460577 -0.001605 35 38 0.292350 -0.032656 33 39 -0.043051 -0.009918 STATE # 6 ENERGY = 7.449393 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.696 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 28 36 0.043005 -0.002730 33 36 0.522351 -0.081895 33 37 -0.180161 -0.000104 32 38 0.156058 0.023602 34 38 -0.410511 0.001800 35 38 -0.699955 0.078312 33 39 0.104110 0.022317 STATE # 7 ENERGY = 7.547970 EV OSCILLATOR STRENGTH = 0.004243 LAMBDA DIAGNOSTIC = 0.886 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 -0.889945 0.016025 34 37 0.143536 -0.010140 33 38 -0.146309 -0.011633 35 39 -0.402461 -0.020965 33 40 0.049015 0.008224 STATE # 8 ENERGY = 7.737792 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.431 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 33 36 -0.145814 0.024038 28 37 -0.127105 -0.026636 33 37 0.556973 -0.015102 32 38 -0.052292 -0.006516 34 38 -0.778019 0.016314 35 38 0.190981 -0.023640 33 39 -0.038166 -0.006826 34 40 0.069575 0.023331 STATE # 9 ENERGY = 8.047705 EV OSCILLATOR STRENGTH = 0.609086 LAMBDA DIAGNOSTIC = 0.932 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 35 36 -0.112479 0.048226 34 37 0.918044 -0.103048 28 38 0.129902 0.024734 33 38 0.272075 -0.005652 32 39 -0.074144 -0.016361 35 39 0.201010 -0.000031 28 40 0.035539 0.018977 33 40 0.071909 0.021669 25 53 0.033732 0.016751 30 54 -0.041122 -0.019398 STATE # 10 ENERGY = 8.439300 EV OSCILLATOR STRENGTH = 0.037578 LAMBDA DIAGNOSTIC = 0.921 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 0.144822 -0.004361 35 36 -0.041418 0.032037 32 37 0.037399 0.000644 34 37 -0.093527 0.012762 33 38 0.752557 -0.018185 32 39 -0.032006 -0.017857 35 39 -0.628540 0.001857 33 40 0.031800 0.000453 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR HARTREE EV X Y Z STRENGTH 0 AG -382.0506353332 0.000 1 BU -381.8545414046 5.336 1.1015 -0.1303 0.0000 0.161 2 BU -381.8532126926 5.372 -2.2781 0.0164 -0.0000 0.683 3 AG -381.8222283639 6.215 0.0000 0.0000 0.0000 0.000 4 BU -381.8018003916 6.771 0.4161 -0.9596 0.0000 0.181 5 AG -381.7783893975 7.408 0.0000 -0.0000 -0.0000 0.000 6 AG -381.7768751682 7.449 -0.0000 0.0000 0.0000 0.000 7 BU -381.7732525199 7.548 -0.1293 0.0789 -0.0000 0.004 8 AG -381.7662767078 7.738 0.0000 0.0000 -0.0000 0.000 9 BU -381.7548875978 8.048 -1.7576 0.0011 -0.0000 0.609 10 BU -381.7404967472 8.439 -0.4028 0.1397 0.0000 0.038 SELECTING EXCITED STATE IROOT= 1 AT E= -381.8545414046 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 366.14 TOTAL CPU TIME = 407.5 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 407.7 SECONDS, CPU UTILIZATION IS 99.95% 3855111 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 7 10:10:27 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 407.321 + 0.192 = 407.513 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node venus were: -rw-r--r-- 1 xaverw xaverw 60734 7. Apr 10:04 /home/xaverw/rechnungen/scratch/dvb_td.dat -rw-r--r-- 1 xaverw xaverw 603 7. Apr 10:03 /home/xaverw/rechnungen/scratch/dvb_td.F05 -rw-r--r-- 1 xaverw xaverw 8100720 7. Apr 10:04 /home/xaverw/rechnungen/scratch/dvb_td.F08 -rw-r--r-- 1 xaverw xaverw 1079760 7. Apr 10:10 /home/xaverw/rechnungen/scratch/dvb_td.F10 -rw-r--r-- 1 xaverw xaverw 3486520 7. Apr 10:04 /home/xaverw/rechnungen/scratch/dvb_td.F22 Do 7. Apr 10:10:30 CEST 2011 0.0u 0.0s 6:50.74 0.0% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_ir.log0000664000175000017500000214704012106006156020476 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host venus under operating system Linux at Mi 6. Apr 22:46:23 CEST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Dateisystem 1Kâ€Blöcke Benutzt Verfügbar Ben% Eingehängt auf /dev/sda4 40313996 17927488 20338624 47% / cp dvb_ir2.inp /home/xaverw/rechnungen/scratch/dvb_ir2.F05 unset echo setenv ERICFMT /home/xaverw/programme/gamess/ericfmt.dat setenv MCPPATH /home/xaverw/programme/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP ~xaverw/rechnungen/scratch/dvb_ir2.efp setenv GAMMA ~xaverw/rechnungen/scratch/dvb_ir2.gamma setenv TRAJECT ~xaverw/rechnungen/scratch/dvb_ir2.trj setenv RESTART ~xaverw/rechnungen/scratch/dvb_ir2.rst setenv INPUT /home/xaverw/rechnungen/scratch/dvb_ir2.F05 setenv PUNCH ~xaverw/rechnungen/scratch/dvb_ir2.dat setenv AOINTS /home/xaverw/rechnungen/scratch/dvb_ir2.F08 setenv MOINTS /home/xaverw/rechnungen/scratch/dvb_ir2.F09 setenv DICTNRY /home/xaverw/rechnungen/scratch/dvb_ir2.F10 setenv DRTFILE /home/xaverw/rechnungen/scratch/dvb_ir2.F11 setenv CIVECTR /home/xaverw/rechnungen/scratch/dvb_ir2.F12 setenv CASINTS /home/xaverw/rechnungen/scratch/dvb_ir2.F13 setenv CIINTS /home/xaverw/rechnungen/scratch/dvb_ir2.F14 setenv WORK15 /home/xaverw/rechnungen/scratch/dvb_ir2.F15 setenv WORK16 /home/xaverw/rechnungen/scratch/dvb_ir2.F16 setenv CSFSAVE /home/xaverw/rechnungen/scratch/dvb_ir2.F17 setenv FOCKDER /home/xaverw/rechnungen/scratch/dvb_ir2.F18 setenv WORK19 /home/xaverw/rechnungen/scratch/dvb_ir2.F19 setenv DASORT /home/xaverw/rechnungen/scratch/dvb_ir2.F20 setenv DFTINTS /home/xaverw/rechnungen/scratch/dvb_ir2.F21 setenv DFTGRID /home/xaverw/rechnungen/scratch/dvb_ir2.F22 setenv JKFILE /home/xaverw/rechnungen/scratch/dvb_ir2.F23 setenv ORDINT /home/xaverw/rechnungen/scratch/dvb_ir2.F24 setenv EFPIND /home/xaverw/rechnungen/scratch/dvb_ir2.F25 setenv PCMDATA /home/xaverw/rechnungen/scratch/dvb_ir2.F26 setenv PCMINTS /home/xaverw/rechnungen/scratch/dvb_ir2.F27 setenv SVPWRK1 /home/xaverw/rechnungen/scratch/dvb_ir2.F26 setenv SVPWRK2 /home/xaverw/rechnungen/scratch/dvb_ir2.F27 setenv COSCAV /home/xaverw/rechnungen/scratch/dvb_ir2.F26 setenv COSDATA ~xaverw/rechnungen/scratch/dvb_ir2.cosmo setenv COSPOT ~xaverw/rechnungen/scratch/dvb_ir2.pot setenv MLTPL /home/xaverw/rechnungen/scratch/dvb_ir2.F28 setenv MLTPLT /home/xaverw/rechnungen/scratch/dvb_ir2.F29 setenv DAFL30 /home/xaverw/rechnungen/scratch/dvb_ir2.F30 setenv SOINTX /home/xaverw/rechnungen/scratch/dvb_ir2.F31 setenv SOINTY /home/xaverw/rechnungen/scratch/dvb_ir2.F32 setenv SOINTZ /home/xaverw/rechnungen/scratch/dvb_ir2.F33 setenv SORESC /home/xaverw/rechnungen/scratch/dvb_ir2.F34 setenv GCILIST /home/xaverw/rechnungen/scratch/dvb_ir2.F37 setenv HESSIAN /home/xaverw/rechnungen/scratch/dvb_ir2.F38 setenv QMMMTEI /home/xaverw/rechnungen/scratch/dvb_ir2.F39 setenv SOCCDAT /home/xaverw/rechnungen/scratch/dvb_ir2.F40 setenv AABB41 /home/xaverw/rechnungen/scratch/dvb_ir2.F41 setenv BBAA42 /home/xaverw/rechnungen/scratch/dvb_ir2.F42 setenv BBBB43 /home/xaverw/rechnungen/scratch/dvb_ir2.F43 setenv MCQD50 /home/xaverw/rechnungen/scratch/dvb_ir2.F50 setenv MCQD51 /home/xaverw/rechnungen/scratch/dvb_ir2.F51 setenv MCQD52 /home/xaverw/rechnungen/scratch/dvb_ir2.F52 setenv MCQD53 /home/xaverw/rechnungen/scratch/dvb_ir2.F53 setenv MCQD54 /home/xaverw/rechnungen/scratch/dvb_ir2.F54 setenv MCQD55 /home/xaverw/rechnungen/scratch/dvb_ir2.F55 setenv MCQD56 /home/xaverw/rechnungen/scratch/dvb_ir2.F56 setenv MCQD57 /home/xaverw/rechnungen/scratch/dvb_ir2.F57 setenv MCQD58 /home/xaverw/rechnungen/scratch/dvb_ir2.F58 setenv MCQD59 /home/xaverw/rechnungen/scratch/dvb_ir2.F59 setenv MCQD60 /home/xaverw/rechnungen/scratch/dvb_ir2.F60 setenv MCQD61 /home/xaverw/rechnungen/scratch/dvb_ir2.F61 setenv MCQD62 /home/xaverw/rechnungen/scratch/dvb_ir2.F62 setenv MCQD63 /home/xaverw/rechnungen/scratch/dvb_ir2.F63 setenv MCQD64 /home/xaverw/rechnungen/scratch/dvb_ir2.F64 setenv NMRINT1 /home/xaverw/rechnungen/scratch/dvb_ir2.F61 setenv NMRINT2 /home/xaverw/rechnungen/scratch/dvb_ir2.F62 setenv NMRINT3 /home/xaverw/rechnungen/scratch/dvb_ir2.F63 setenv NMRINT4 /home/xaverw/rechnungen/scratch/dvb_ir2.F64 setenv NMRINT5 /home/xaverw/rechnungen/scratch/dvb_ir2.F65 setenv NMRINT6 /home/xaverw/rechnungen/scratch/dvb_ir2.F66 setenv DCPHFH2 /home/xaverw/rechnungen/scratch/dvb_ir2.F67 setenv DCPHF21 /home/xaverw/rechnungen/scratch/dvb_ir2.F68 setenv ELNUINT /home/xaverw/rechnungen/scratch/dvb_ir2.F67 setenv NUNUINT /home/xaverw/rechnungen/scratch/dvb_ir2.F68 setenv GVVPT /home/xaverw/rechnungen/scratch/dvb_ir2.F69 setenv NUMOIN /home/xaverw/rechnungen/scratch/dvb_ir2.F69 setenv NUMOCAS /home/xaverw/rechnungen/scratch/dvb_ir2.F70 setenv NUELMO /home/xaverw/rechnungen/scratch/dvb_ir2.F71 setenv NUELCAS /home/xaverw/rechnungen/scratch/dvb_ir2.F72 setenv RIVMAT /home/xaverw/rechnungen/scratch/dvb_ir2.F51 setenv RIT2A /home/xaverw/rechnungen/scratch/dvb_ir2.F52 setenv RIT3A /home/xaverw/rechnungen/scratch/dvb_ir2.F53 setenv RIT2B /home/xaverw/rechnungen/scratch/dvb_ir2.F54 setenv RIT3B /home/xaverw/rechnungen/scratch/dvb_ir2.F55 setenv GMCREF /home/xaverw/rechnungen/scratch/dvb_ir2.F70 setenv GMCO2R /home/xaverw/rechnungen/scratch/dvb_ir2.F71 setenv GMCROC /home/xaverw/rechnungen/scratch/dvb_ir2.F72 setenv GMCOOC /home/xaverw/rechnungen/scratch/dvb_ir2.F73 setenv GMCCC0 /home/xaverw/rechnungen/scratch/dvb_ir2.F74 setenv GMCHMA /home/xaverw/rechnungen/scratch/dvb_ir2.F75 setenv GMCEI1 /home/xaverw/rechnungen/scratch/dvb_ir2.F76 setenv GMCEI2 /home/xaverw/rechnungen/scratch/dvb_ir2.F77 setenv GMCEOB /home/xaverw/rechnungen/scratch/dvb_ir2.F78 setenv GMCEDT /home/xaverw/rechnungen/scratch/dvb_ir2.F79 setenv GMCERF /home/xaverw/rechnungen/scratch/dvb_ir2.F80 setenv GMCHCR /home/xaverw/rechnungen/scratch/dvb_ir2.F81 setenv GMCGJK /home/xaverw/rechnungen/scratch/dvb_ir2.F82 setenv GMCGAI /home/xaverw/rechnungen/scratch/dvb_ir2.F83 setenv GMCGEO /home/xaverw/rechnungen/scratch/dvb_ir2.F84 setenv GMCTE1 /home/xaverw/rechnungen/scratch/dvb_ir2.F85 setenv GMCTE2 /home/xaverw/rechnungen/scratch/dvb_ir2.F86 setenv GMCHEF /home/xaverw/rechnungen/scratch/dvb_ir2.F87 setenv GMCMOL /home/xaverw/rechnungen/scratch/dvb_ir2.F88 setenv GMCMOS /home/xaverw/rechnungen/scratch/dvb_ir2.F89 setenv GMCWGT /home/xaverw/rechnungen/scratch/dvb_ir2.F90 setenv GMCRM2 /home/xaverw/rechnungen/scratch/dvb_ir2.F91 setenv GMCRM1 /home/xaverw/rechnungen/scratch/dvb_ir2.F92 setenv GMCR00 /home/xaverw/rechnungen/scratch/dvb_ir2.F93 setenv GMCRP1 /home/xaverw/rechnungen/scratch/dvb_ir2.F94 setenv GMCRP2 /home/xaverw/rechnungen/scratch/dvb_ir2.F95 setenv GMCVEF /home/xaverw/rechnungen/scratch/dvb_ir2.F96 setenv GMCDIN /home/xaverw/rechnungen/scratch/dvb_ir2.F97 setenv GMC2SZ /home/xaverw/rechnungen/scratch/dvb_ir2.F98 setenv GMCCCS /home/xaverw/rechnungen/scratch/dvb_ir2.F99 unset echo /home/xaverw/programme/gamess/ddikick.x /home/xaverw/programme/gamess/gamess.01.x dvb_ir2 -ddi 1 1 venus -scr /home/xaverw/rechnungen/scratch Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/xaverw/programme/gamess/gamess.01.x dvb_ir2 ****************************************************** * GAMESS VERSION = 1 OCT 2010 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Wed Apr 6 22:46:23 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=HESSIAN $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene restricted single point calc INPUT CARD>Cnh 2 INPUT CARD> INPUT CARD>C 6.0 -3.8864703260 0.3629442812 0.0000000000 INPUT CARD>C 6.0 2.8846553592 0.5337127098 0.0000000000 INPUT CARD>C 6.0 1.4168675417 0.2341507816 -0.0000000000 INPUT CARD>C 6.0 0.4900320751 1.3135419193 0.0000000000 INPUT CARD>C 6.0 -0.8940978749 1.0875715169 0.0000000000 INPUT CARD>H 1.0 -4.9353324204 0.0437277941 0.0000000000 INPUT CARD>H 1.0 -3.7115421011 1.4452032052 -0.0000000000 INPUT CARD>H 1.0 3.1289436750 1.6068047900 0.0000000000 INPUT CARD>H 1.0 0.8722227706 2.3437686653 0.0000000000 INPUT CARD>H 1.0 -1.5794301627 1.9451123572 0.0000000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene restricted single point calc THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 7.3443639756 -0.6858652403 0.0000000000 C 6.0 -7.3443639756 0.6858652403 0.0000000000 C 6.0 -5.4512081979 -1.0085707777 0.0000000000 C 6.0 5.4512081979 1.0085707777 0.0000000000 C 6.0 -2.6774914147 -0.4424808170 0.0000000000 C 6.0 2.6774914147 0.4424808170 -0.0000000000 C 6.0 -0.9260263471 -2.4822343009 0.0000000000 C 6.0 0.9260263471 2.4822343009 0.0000000000 C 6.0 1.6895999898 -2.0552121590 0.0000000000 C 6.0 -1.6895999898 2.0552121590 0.0000000000 H 1.0 9.3264259329 -0.0826335489 0.0000000000 H 1.0 -9.3264259329 0.0826335489 0.0000000000 H 1.0 7.0137975630 -2.7310380544 0.0000000000 H 1.0 -7.0137975630 2.7310380544 -0.0000000000 H 1.0 -5.9128461768 -3.0364207689 0.0000000000 H 1.0 5.9128461768 3.0364207689 0.0000000000 H 1.0 -1.6482620367 -4.4290805560 0.0000000000 H 1.0 1.6482620367 4.4290805560 0.0000000000 H 1.0 2.9846902242 -3.6757293704 0.0000000000 H 1.0 -2.9846902242 3.6757293704 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.8067612 6.7732787 1.3444802 * 5.3049015 2 C 7.8067612 0.0000000 1.3444802 * 6.7732787 2.5407598 * 3 C 6.7732787 1.3444802 * 0.0000000 5.8672262 1.4980449 * 4 C 1.3444802 * 6.7732787 5.8672262 0.0000000 4.3695210 5 C 5.3049015 2.5407598 * 1.4980449 * 4.3695210 0.0000000 6 C 2.5407598 * 5.3049015 4.3695210 1.4980449 * 2.8721701 * 7 C 4.4785499 3.7876640 2.5184031 * 3.8471892 1.4227119 * 8 C 3.7876640 4.4785499 3.8471892 2.5184031 * 2.4559354 * 9 C 3.0788598 4.9957811 3.8191276 2.5672712 * 2.4635113 * 10 C 4.9957811 3.0788598 2.5672712 * 3.8191276 1.4213508 * 11 H 1.0963626 * 8.8311713 7.8353235 2.1304258 * 6.3550535 12 H 8.8311713 1.0963626 * 2.1304258 * 7.8353235 3.5294209 13 H 1.0963048 * 7.8101978 6.6588765 2.1447261 * 5.2694623 14 H 7.8101978 1.0963048 * 2.1447261 * 6.6588765 2.8435473 * 15 H 7.1248314 2.1103929 * 1.1005469 * 6.3831958 2.1943983 * 16 H 2.1103929 * 7.1248314 6.3831958 1.1005469 * 4.9044385 17 H 5.1544956 4.0511706 2.7066931 * 4.7322333 2.1787899 * 18 H 4.0511706 5.1544956 4.7322333 2.7066931 * 3.4475503 19 H 2.7974435 * 5.9332279 4.6818916 2.8014615 * 3.4503898 20 H 5.9332279 2.7974435 * 2.8014615 * 4.6818916 2.1853179 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5407598 * 4.4785499 3.7876640 3.0788598 4.9957811 2 C 5.3049015 3.7876640 4.4785499 4.9957811 3.0788598 3 C 4.3695210 2.5184031 * 3.8471892 3.8191276 2.5672712 * 4 C 1.4980449 * 3.8471892 2.5184031 * 2.5672712 * 3.8191276 5 C 2.8721701 * 1.4227119 * 2.4559354 * 2.4635113 * 1.4213508 * 6 C 0.0000000 2.4559354 * 1.4227119 * 1.4213508 * 2.4635113 * 7 C 2.4559354 * 0.0000000 2.8039428 * 1.4024544 * 2.4348747 * 8 C 1.4227119 * 2.8039428 * 0.0000000 2.4348747 * 1.4024544 * 9 C 1.4213508 * 1.4024544 * 2.4348747 * 0.0000000 2.8158287 * 10 C 2.4635113 * 2.4348747 * 1.4024544 * 2.8158287 * 0.0000000 11 H 3.5294209 5.5719842 4.6478894 4.1738695 5.9381896 12 H 6.3550535 4.6478894 5.5719842 5.9381896 4.1738695 13 H 2.8435473 * 4.2036366 4.2413207 2.8400515 * 5.2561267 14 H 5.2694623 4.2413207 4.2036366 5.2561267 2.8400515 * 15 H 4.9044385 2.6551568 * 4.6503129 4.0564105 3.5005999 16 H 2.1943983 * 4.6503129 2.6551568 * 3.5005999 4.0564105 17 H 3.4475503 1.0988343 * 3.9027758 2.1674685 * 3.4314099 18 H 2.1787899 * 3.9027758 1.0988343 * 3.4314099 2.1674685 * 19 H 2.1853179 * 2.1636902 * 3.4359301 1.0977507 * 3.9135039 20 H 3.4503898 3.4359301 2.1636902 * 3.9135039 1.0977507 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0963626 * 8.8311713 1.0963048 * 7.8101978 7.1248314 2 C 8.8311713 1.0963626 * 7.8101978 1.0963048 * 2.1103929 * 3 C 7.8353235 2.1304258 * 6.6588765 2.1447261 * 1.1005469 * 4 C 2.1304258 * 7.8353235 2.1447261 * 6.6588765 6.3831958 5 C 6.3550535 3.5294209 5.2694623 2.8435473 * 2.1943983 * 6 C 3.5294209 6.3550535 2.8435473 * 5.2694623 4.9044385 7 C 5.5719842 4.6478894 4.2036366 4.2413207 2.6551568 * 8 C 4.6478894 5.5719842 4.2413207 4.2036366 4.6503129 9 C 4.1738695 5.9381896 2.8400515 * 5.2561267 4.0564105 10 C 5.9381896 4.1738695 5.2561267 2.8400515 * 3.5005999 11 H 0.0000000 9.8710523 1.8605902 * 8.7741298 8.2143629 12 H 9.8710523 0.0000000 8.7741298 1.8605902 * 2.4468956 * 13 H 1.8605902 * 8.7741298 0.0000000 7.9659669 6.8423944 14 H 8.7741298 1.8605902 * 7.9659669 0.0000000 3.1071166 15 H 8.2143629 2.4468956 * 6.8423944 3.1071166 0.0000000 16 H 2.4468956 * 8.2143629 3.1071166 6.8423944 7.0348021 17 H 6.2464298 4.7126425 4.6710085 4.7347695 2.3740061 * 18 H 4.7126425 6.2464298 4.7347695 4.6710085 5.6228430 19 H 3.8571159 6.8115796 2.1899339 * 6.2839977 4.7205123 20 H 6.8115796 3.8571159 6.2839977 2.1899339 * 3.8751913 16 H 17 H 18 H 19 H 20 H 1 C 2.1103929 * 5.1544956 4.0511706 2.7974435 * 5.9332279 2 C 7.1248314 4.0511706 5.1544956 5.9332279 2.7974435 * 3 C 6.3831958 2.7066931 * 4.7322333 4.6818916 2.8014615 * 4 C 1.1005469 * 4.7322333 2.7066931 * 2.8014615 * 4.6818916 5 C 4.9044385 2.1787899 * 3.4475503 3.4503898 2.1853179 * 6 C 2.1943983 * 3.4475503 2.1787899 * 2.1853179 * 3.4503898 7 C 4.6503129 1.0988343 * 3.9027758 2.1636902 * 3.4359301 8 C 2.6551568 * 3.9027758 1.0988343 * 3.4359301 2.1636902 * 9 C 3.5005999 2.1674685 * 3.4314099 1.0977507 * 3.9135039 10 C 4.0564105 3.4314099 2.1674685 * 3.9135039 1.0977507 * 11 H 2.4468956 * 6.2464298 4.7126425 3.8571159 6.8115796 12 H 8.2143629 4.7126425 6.2464298 6.8115796 3.8571159 13 H 3.1071166 4.6710085 4.7347695 2.1899339 * 6.2839977 14 H 6.8423944 4.7347695 4.6710085 6.2839977 2.1899339 * 15 H 7.0348021 2.3740061 * 5.6228430 4.7205123 3.8751913 16 H 0.0000000 5.6228430 2.3740061 * 3.8751913 4.7205123 17 H 5.6228430 0.0000000 5.0016094 2.4838537 * 4.3467968 18 H 2.3740061 * 5.0016094 0.0000000 4.3467968 2.4838537 * 19 H 3.8751913 2.4838537 * 4.3467968 0.0000000 5.0112121 20 H 4.7205123 4.3467968 2.4838537 * 5.0112121 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 C 15 S 19 71.6168373 0.154328967295 15 S 20 13.0450963 0.535328142282 15 S 21 3.5305122 0.444634542185 16 L 22 2.9412494 -0.099967229187 0.155916274999 16 L 23 0.6834831 0.399512826089 0.607683718598 16 L 24 0.2222899 0.700115468880 0.391957393099 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 H 24 S 34 3.4252509 0.154328967295 24 S 35 0.6239137 0.535328142282 24 S 36 0.1688554 0.444634542185 H 26 S 37 3.4252509 0.154328967295 26 S 38 0.6239137 0.535328142282 26 S 39 0.1688554 0.444634542185 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.7805451088 *** WARNING *** KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE. PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES. LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 96 NLEB0 = 302 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2374 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2374 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2374 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 3382 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 1449 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 1449 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 1449 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 5841 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC = 1410 II,JST,KST,LST = 18 1 1 1 NREC = 5 INTLOC = 1410 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1410 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =13005 II,JST,KST,LST = 21 1 1 1 NREC = 11 INTLOC =12675 II,JST,KST,LST = 22 1 1 1 NREC = 11 INTLOC =12675 II,JST,KST,LST = 23 1 1 1 NREC = 13 INTLOC = 4457 II,JST,KST,LST = 24 1 1 1 NREC = 13 INTLOC = 4457 II,JST,KST,LST = 25 1 1 1 NREC = 15 INTLOC = 3259 II,JST,KST,LST = 26 1 1 1 NREC = 15 INTLOC = 3259 II,JST,KST,LST = 27 1 1 1 NREC = 17 INTLOC = 8325 II,JST,KST,LST = 28 1 1 1 NREC = 17 INTLOC = 8325 II,JST,KST,LST = 29 1 1 1 NREC = 20 INTLOC = 9980 II,JST,KST,LST = 30 1 1 1 NREC = 20 INTLOC = 9980 SCHWARZ INEQUALITY TEST SKIPPED 22192 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347509 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 445.7805451088 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708602 WORDS. EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.172E-08 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4387359292 -379.4387359292 0.191870923 0.663486171 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7614254803 -0.3226895511 0.050264888 0.036709543 3 2 0 -379.7682631492 -0.0068376690 0.016841449 0.010684120 4 3 0 -379.7688205632 -0.0005574139 0.006135775 0.005566442 5 4 0 -379.7689337200 -0.0001131568 0.001361058 0.001084959 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0426540558 -2.2737203358 0.045543048 0.095669136 7 6 0 -382.0503223790 -0.0076683232 0.014768077 0.006152857 8 7 0 -382.0505687715 -0.0002463925 0.006146265 0.003080725 9 8 0 -382.0506571652 -0.0000883938 0.003178304 0.001829003 10 9 0 -382.0506675092 -0.0000103440 0.000473738 0.000337451 11 10 0 -382.0506676990 -0.0000001897 0.000181741 0.000114964 12 11 0 -382.0506677650 -0.0000000660 0.000010159 0.000006733 13 12 0 -382.0506677653 -0.0000000003 0.000004005 0.000002866 14 13 0 -382.0506677654 -0.0000000001 0.000001108 0.000000504 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 44.4 SECONDS ( 3.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506677654 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255444419 TOTAL ELECTRON NUMBER = 69.9994546859 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0041 -10.0041 -10.0028 BU AG BU AG BU 1 C 1 S -0.000185 0.000199 -0.008167 -0.008161 -0.000922 2 C 1 S -0.000475 0.000478 -0.007613 -0.007612 -0.000232 3 C 1 X 0.000283 -0.000290 0.003446 0.003444 0.000122 4 C 1 Y 0.000005 -0.000004 -0.003037 -0.003038 -0.000005 5 C 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 2 S 0.000185 0.000199 0.008167 -0.008161 0.000922 7 C 2 S 0.000475 0.000478 0.007613 -0.007612 0.000232 8 C 2 X 0.000283 0.000290 0.003446 -0.003444 0.000122 9 C 2 Y 0.000005 0.000004 -0.003037 0.003038 -0.000005 10 C 2 Z -0.000000 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END OF RHF CALCULATION ...... STEP CPU TIME = 47.32 TOTAL CPU TIME = 47.7 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.9 SECONDS, CPU UTILIZATION IS 97.36% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.3296071494 TWO ELECTRON ENERGY = 572.4983942752 NUCLEAR REPULSION ENERGY = 445.7805451088 ------------------ TOTAL ENERGY = -382.0506677654 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.4983942752 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.1698055047 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.7805451088 ------------------ TOTAL POTENTIAL ENERGY = -757.8908661207 TOTAL KINETIC ENERGY = 375.8401983553 VIRIAL RATIO (V/T) = 2.0165242287 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- 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0.006166 18 0.017596 0.005663 0.003323 0.062636 0.006166 19 0.017679 0.007375 0.001538 0.052960 0.015552 20 0.017679 0.007375 0.001538 0.052960 0.015552 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.164040 0.041715 0.242067 0.110026 0.177599 2 0.164040 0.041715 0.242067 0.110026 0.177599 3 0.173827 0.038864 0.260495 0.084213 0.201910 4 0.173827 0.038864 0.260495 0.084213 0.201910 5 0.195916 0.225746 0.087623 0.130283 0.093812 6 0.195916 0.225746 0.087623 0.130283 0.093812 7 0.124170 0.282585 0.048727 0.169678 0.144313 8 0.124170 0.282585 0.048727 0.169678 0.144313 9 0.156413 0.227157 0.048121 0.233343 0.097365 10 0.156413 0.227157 0.048121 0.233343 0.097365 11 0.046719 0.020281 0.064750 0.036798 0.001572 12 0.046719 0.020281 0.064750 0.036798 0.001572 13 0.052595 0.001944 0.107759 0.034700 0.111402 14 0.052595 0.001944 0.107759 0.034700 0.111402 15 0.031187 0.005386 0.118453 0.048980 0.078599 16 0.031187 0.005386 0.118453 0.048980 0.078599 17 0.001802 0.126353 0.009494 0.039282 0.063341 18 0.001802 0.126353 0.009494 0.039282 0.063341 19 0.053330 0.029970 0.012510 0.112697 0.030088 20 0.053330 0.029970 0.012510 0.112697 0.030088 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.190389 0.082089 0.210229 0.362901 0.018371 2 0.190389 0.082089 0.210229 0.362901 0.018371 3 0.212726 0.055598 0.108039 0.221466 0.013351 4 0.212726 0.055598 0.108039 0.221466 0.013351 5 0.125822 0.114438 0.215025 0.009174 0.036161 6 0.125822 0.114438 0.215025 0.009174 0.036161 7 0.125967 0.210486 0.044829 0.030088 0.353495 8 0.125967 0.210486 0.044829 0.030088 0.353495 9 0.097776 0.185762 0.203527 0.069174 0.257273 10 0.097776 0.185762 0.203527 0.069174 0.257273 11 0.104159 0.034067 0.021582 0.204383 0.000766 12 0.104159 0.034067 0.021582 0.204383 0.000766 13 0.016634 0.005635 0.138534 0.001249 0.007766 14 0.016634 0.005635 0.138534 0.001249 0.007766 15 0.081997 0.001993 0.000408 0.064153 0.000509 16 0.081997 0.001993 0.000408 0.064153 0.000509 17 0.033058 0.150700 0.004125 0.000054 0.180634 18 0.033058 0.150700 0.004125 0.000054 0.180634 19 0.011472 0.159232 0.053702 0.037358 0.131675 20 0.011472 0.159232 0.053702 0.037358 0.131675 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.207293 0.258135 0.026146 0.158286 0.054832 2 0.207293 0.258135 0.026146 0.158286 0.054832 3 0.201203 0.147802 0.093053 0.200033 0.166778 4 0.201203 0.147802 0.093053 0.200033 0.166778 5 0.164538 0.031017 0.343396 0.170786 0.212611 6 0.164538 0.031017 0.343396 0.170786 0.212611 7 0.170924 0.097011 0.269157 0.016526 0.223816 8 0.170924 0.097011 0.269157 0.016526 0.223816 9 0.119481 0.064043 0.268248 0.053903 0.150737 10 0.119481 0.064043 0.268248 0.053903 0.150737 11 0.066706 0.051132 0.000000 0.105749 0.043561 12 0.066706 0.051132 0.000000 0.105749 0.043561 13 0.007550 0.186030 0.000000 0.124393 0.007075 14 0.007550 0.186030 0.000000 0.124393 0.007075 15 0.056292 0.102563 0.000000 0.158794 0.011472 16 0.056292 0.102563 0.000000 0.158794 0.011472 17 0.000073 0.062162 0.000000 0.005272 0.000546 18 0.000073 0.062162 0.000000 0.005272 0.000546 19 0.005939 0.000106 0.000000 0.006258 0.128573 20 0.005939 0.000106 0.000000 0.006258 0.128573 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.032951 0.199483 0.429672 0.000124 0.350800 2 0.032951 0.199483 0.429672 0.000124 0.350800 3 0.076155 0.382116 0.415529 0.000011 0.107352 4 0.076155 0.382116 0.415529 0.000011 0.107352 5 0.226083 0.325178 0.000631 0.000045 0.324036 6 0.226083 0.325178 0.000631 0.000045 0.324036 7 0.130434 0.045874 0.078060 0.504756 0.103492 8 0.130434 0.045874 0.078060 0.504756 0.103492 9 0.209413 0.047349 0.076108 0.495063 0.114321 10 0.209413 0.047349 0.076108 0.495063 0.114321 11 0.016504 0.000000 0.000000 0.000000 0.000000 12 0.016504 0.000000 0.000000 0.000000 0.000000 13 0.028438 0.000000 0.000000 0.000000 0.000000 14 0.028438 0.000000 0.000000 0.000000 0.000000 15 0.074333 0.000000 0.000000 0.000000 0.000000 16 0.074333 0.000000 0.000000 0.000000 0.000000 17 0.151498 0.000000 0.000000 0.000000 0.000000 18 0.151498 0.000000 0.000000 0.000000 0.000000 19 0.054192 0.000000 0.000000 0.000000 0.000000 20 0.054192 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99097 1.98568 2 C 1 S 1.17801 1.04747 3 C 1 X 0.98786 1.02549 4 C 1 Y 0.99142 1.02568 5 C 1 Z 1.00623 1.00704 6 C 2 S 1.99097 1.98568 7 C 2 S 1.17801 1.04747 8 C 2 X 0.98786 1.02549 9 C 2 Y 0.99142 1.02568 10 C 2 Z 1.00623 1.00704 11 C 3 S 1.99088 1.98539 12 C 3 S 1.16295 1.04812 13 C 3 X 0.93549 0.98638 14 C 3 Y 0.98880 1.02147 15 C 3 Z 0.99806 0.99743 16 C 4 S 1.99088 1.98539 17 C 4 S 1.16295 1.04812 18 C 4 X 0.93549 0.98638 19 C 4 Y 0.98880 1.02147 20 C 4 Z 0.99806 0.99743 21 C 5 S 1.99065 1.98480 22 C 5 S 1.14630 1.04762 23 C 5 X 0.92962 0.97554 24 C 5 Y 0.94461 0.99599 25 C 5 Z 0.99329 0.99238 26 C 6 S 1.99065 1.98480 27 C 6 S 1.14630 1.04762 28 C 6 X 0.92962 0.97554 29 C 6 Y 0.94461 0.99599 30 C 6 Z 0.99329 0.99238 31 C 7 S 1.99080 1.98530 32 C 7 S 1.16033 1.04679 33 C 7 X 0.95068 1.00334 34 C 7 Y 0.97324 1.00667 35 C 7 Z 1.00134 1.00167 36 C 8 S 1.99080 1.98530 37 C 8 S 1.16033 1.04679 38 C 8 X 0.95068 1.00334 39 C 8 Y 0.97324 1.00667 40 C 8 Z 1.00134 1.00167 41 C 9 S 1.99077 1.98525 42 C 9 S 1.15795 1.04418 43 C 9 X 0.96170 1.00756 44 C 9 Y 0.96552 1.00567 45 C 9 Z 1.00109 1.00148 46 C 10 S 1.99077 1.98525 47 C 10 S 1.15795 1.04418 48 C 10 X 0.96170 1.00756 49 C 10 Y 0.96552 1.00567 50 C 10 Z 1.00109 1.00148 51 H 11 S 0.92082 0.95507 52 H 12 S 0.92082 0.95507 53 H 13 S 0.92384 0.95693 54 H 14 S 0.92384 0.95693 55 H 15 S 0.92330 0.95896 56 H 16 S 0.92330 0.95896 57 H 17 S 0.92253 0.95821 58 H 18 S 0.92253 0.95821 59 H 19 S 0.92096 0.95645 60 H 20 S 0.92096 0.95645 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8495082 2 -0.0000000 4.8495082 3 -0.0000000 0.5860367 4.7981972 4 0.5860367 -0.0000000 0.0000001 4.7981972 5 0.0000001 -0.0237413 0.4117255 0.0000154 4.7788478 6 -0.0237413 0.0000001 0.0000154 0.4117255 -0.0097448 7 0.0000143 0.0006790 -0.0287840 0.0007467 0.4887080 8 0.0006790 0.0000143 0.0007467 -0.0287840 -0.0271321 9 -0.0039202 -0.0000068 0.0008166 -0.0239914 -0.0269364 10 -0.0000068 -0.0039202 -0.0239914 0.0008166 0.4882404 11 0.3882216 0.0000000 -0.0000000 -0.0240250 0.0000000 12 0.0000000 0.3882216 -0.0240250 -0.0000000 0.0013167 13 0.3858704 0.0000000 0.0000000 -0.0238048 -0.0000002 14 0.0000000 0.3858704 -0.0238048 0.0000000 -0.0035223 15 0.0000000 -0.0276243 0.3862081 -0.0000000 -0.0261066 16 -0.0276243 0.0000000 -0.0000000 0.3862081 -0.0000007 17 0.0000001 0.0000296 -0.0039147 -0.0000142 -0.0253114 18 0.0000296 0.0000001 -0.0000142 -0.0039147 0.0013329 19 -0.0005882 0.0000001 -0.0000151 -0.0030198 0.0013284 20 0.0000001 -0.0005882 -0.0030198 -0.0000151 -0.0245434 6 7 8 9 10 6 4.7788478 7 -0.0271321 4.8151224 8 0.4887080 -0.0110737 4.8151224 9 0.4882404 0.5088620 -0.0307157 4.8105775 10 -0.0269364 -0.0307157 0.5088620 -0.0104789 4.8105775 11 0.0013167 0.0000001 -0.0000156 0.0000173 0.0000001 12 0.0000000 -0.0000156 0.0000001 0.0000001 0.0000173 13 -0.0035223 -0.0000120 0.0000124 -0.0005443 -0.0000004 14 -0.0000002 0.0000124 -0.0000120 -0.0000004 -0.0005443 15 -0.0000007 -0.0039821 -0.0000170 0.0000221 0.0010845 16 -0.0261066 -0.0000170 -0.0039821 0.0010845 0.0000221 17 0.0013329 0.3878738 0.0000395 -0.0251963 0.0013416 18 -0.0253114 0.0000395 0.3878738 0.0013416 -0.0251963 19 -0.0245434 -0.0252754 0.0013455 0.3878201 0.0000322 20 0.0013284 0.0013455 -0.0252754 0.0000322 0.3878201 11 12 13 14 15 11 0.5841241 12 -0.0000000 0.5841241 13 -0.0237276 0.0000000 0.5869631 14 0.0000000 -0.0237276 -0.0000000 0.5869631 15 -0.0000000 -0.0050774 -0.0000000 0.0020414 0.5956980 16 -0.0050774 -0.0000000 0.0020414 -0.0000000 0.0000000 17 -0.0000000 -0.0000023 0.0000022 0.0000008 0.0010379 18 -0.0000023 -0.0000000 0.0000008 0.0000022 0.0000004 19 -0.0000168 -0.0000000 0.0005623 0.0000000 -0.0000017 20 -0.0000000 -0.0000168 0.0000000 0.0005623 0.0000184 16 17 18 19 20 16 0.5956980 17 0.0000004 0.5891702 18 0.0010379 0.0000019 0.5891702 19 0.0000184 -0.0038233 -0.0000340 0.5871638 20 -0.0000017 -0.0000340 -0.0038233 0.0000019 0.5871638 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.154479 -0.154479 6.091358 -0.091358 2 C 6.154479 -0.154479 6.091358 -0.091358 3 C 6.076177 -0.076177 6.038793 -0.038793 4 C 6.076177 -0.076177 6.038793 -0.038793 5 C 6.004476 -0.004476 5.996322 0.003678 6 C 6.004476 -0.004476 5.996322 0.003678 7 C 6.076396 -0.076396 6.043767 -0.043767 8 C 6.076396 -0.076396 6.043767 -0.043767 9 C 6.077024 -0.077024 6.044138 -0.044138 10 C 6.077024 -0.077024 6.044138 -0.044138 11 H 0.920815 0.079185 0.955068 0.044932 12 H 0.920815 0.079185 0.955068 0.044932 13 H 0.923841 0.076159 0.956930 0.043070 14 H 0.923841 0.076159 0.956930 0.043070 15 H 0.923301 0.076699 0.958964 0.041036 16 H 0.923301 0.076699 0.958964 0.041036 17 H 0.922535 0.077465 0.958207 0.041793 18 H 0.922535 0.077465 0.958207 0.041793 19 H 0.920955 0.079045 0.956452 0.043548 20 H 0.920955 0.079045 0.956452 0.043548 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 1.344 1.901 1 11 1.096 0.969 1 13 1.096 0.967 2 3 1.344 1.901 2 12 1.096 0.969 2 14 1.096 0.967 3 5 1.498 1.066 3 15 1.101 0.959 4 6 1.498 1.066 4 16 1.101 0.959 5 6 2.872 0.099 5 7 1.423 1.363 5 10 1.421 1.366 6 8 1.423 1.363 6 9 1.421 1.366 7 8 2.804 0.099 7 9 1.402 1.465 7 17 1.099 0.961 8 10 1.402 1.465 8 18 1.099 0.961 9 10 2.816 0.102 9 19 1.098 0.960 10 20 1.098 0.960 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 0.000 2 C 3.965 3.965 0.000 3 C 3.968 3.968 -0.000 4 C 3.968 3.968 -0.000 5 C 3.973 3.973 0.000 6 C 3.973 3.973 0.000 7 C 3.969 3.969 -0.000 8 C 3.969 3.969 -0.000 9 C 3.970 3.970 -0.000 10 C 3.970 3.970 -0.000 11 H 0.994 0.994 0.000 12 H 0.994 0.994 0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 H 0.994 0.994 -0.000 16 H 0.994 0.994 -0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 0.000 20 H 0.994 0.994 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 47.7 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.0 SECONDS, CPU UTILIZATION IS 97.37% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 47.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.1 SECONDS, CPU UTILIZATION IS 97.35% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 15.70 TOTAL CPU TIME = 63.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 64.8 SECONDS, CPU UTILIZATION IS 97.99% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 23076/ 6947 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 24287 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.46 TOTAL CPU TIME = 64.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.3 SECONDS, CPU UTILIZATION IS 98.02% THE VIB 0 GRADIENT RMS = 1.31868774E-05 THE VIB 0 GEOMETRY GRADIENT IS UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000014750 0.000014326 0.000000000 2 C -0.000014750 -0.000014326 0.000000000 3 C 0.000001785 -0.000027037 0.000000000 4 C -0.000001785 0.000027037 0.000000000 5 C 0.000006348 0.000015132 0.000000000 6 C -0.000006348 -0.000015132 0.000000000 7 C 0.000009835 -0.000039003 0.000000000 8 C -0.000009835 0.000039003 0.000000000 9 C -0.000008319 0.000034072 0.000000000 10 C 0.000008319 -0.000034072 0.000000000 11 H -0.000010687 -0.000013076 0.000000000 12 H 0.000010687 0.000013076 0.000000000 13 H 0.000006027 -0.000007399 0.000000000 14 H -0.000006027 0.000007399 0.000000000 15 H -0.000002541 0.000009218 0.000000000 16 H 0.000002541 -0.000009218 0.000000000 17 H -0.000002394 0.000005234 0.000000000 18 H 0.000002394 -0.000005234 0.000000000 19 H -0.000008280 -0.000019316 0.000000000 20 H 0.000008280 0.000019316 0.000000000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -382.0506677654 1.475011433E-05 1.432636327E-05 0.000000000E+00-1.475011433E-05-1.432636327E-05 0.000000000E+00 1.784854844E-06-2.703652508E-05 0.000000000E+00-1.784854844E-06 2.703652508E-05 0.000000000E+00 6.348328219E-06 1.513234445E-05 0.000000000E+00 -6.348328219E-06-1.513234445E-05 0.000000000E+00 9.834517955E-06-3.900298670E-05 0.000000000E+00-9.834517955E-06 3.900298670E-05 0.000000000E+00-8.319228756E-06 3.407238523E-05 0.000000000E+00 8.319228756E-06-3.407238523E-05 0.000000000E+00 -1.068683814E-05-1.307599354E-05 0.000000000E+00 1.068683814E-05 1.307599354E-05 0.000000000E+00 6.026597249E-06-7.398848999E-06 0.000000000E+00-6.026597249E-06 7.398848999E-06 0.000000000E+00-2.541316561E-06 9.217611630E-06 0.000000000E+00 2.541316561E-06-9.217611630E-06 0.000000000E+00-2.394269594E-06 5.234431071E-06 0.000000000E+00 2.394269594E-06-5.234431071E-06 0.000000000E+00-8.280384995E-06 -1.931561722E-05 0.000000000E+00 8.280384995E-06 1.931561722E-05 0.000000000E+00 1.128770855E-14-1.128770855E-15 0.000000000E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.334364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 64.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.3 SECONDS, CPU UTILIZATION IS 98.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673215 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 64.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.8 SECONDS, CPU UTILIZATION IS 98.04% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506199923 -382.0506199923 0.001457816 0.000668130 2 1 0 -382.0506230318 -0.0000030395 0.001648473 0.000239311 3 2 0 -382.0506226995 0.0000003323 0.001111781 0.000383447 4 3 0 -382.0506233471 -0.0000006476 0.000067851 0.000029054 5 4 0 -382.0506233520 -0.0000000050 0.000025605 0.000016137 6 5 0 -382.0506233528 -0.0000000008 0.000007109 0.000004391 7 6 0 -382.0506233528 -0.0000000001 0.000002387 0.000000790 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.6 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506233528 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262433446 TOTAL ELECTRON NUMBER = 69.9994478662 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.11 TOTAL CPU TIME = 138.6 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.9 SECONDS, CPU UTILIZATION IS 99.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 138.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 140.0 SECONDS, CPU UTILIZATION IS 99.07% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 170.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 171.4 SECONDS, CPU UTILIZATION IS 99.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 171.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 172.3 SECONDS, CPU UTILIZATION IS 99.25% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.006455 0.001157 0.000000 0.006558 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -382.0506233528 1.689189449E-05 9.358866514E-06 0.000000000E+00 8.885638487E-03-1.153252612E-03 0.000000000E+00-3.955232222E-03 2.555746485E-03 0.000000000E+00-1.137114124E-05 3.166544019E-05 0.000000000E+00-4.778457239E-04 2.317353534E-04 0.000000000E+00 1.140568729E-05-5.867117668E-06 0.000000000E+00 3.862843728E-05-1.095535847E-04 0.000000000E+00-2.749855897E-05 5.358682394E-05 0.000000000E+00-3.988307563E-05 2.519796106E-05 0.000000000E+00 4.791957101E-05 2.963558621E-05 0.000000000E+00 -1.026971003E-05-1.265229141E-05 0.000000000E+00-3.740595696E-03-9.918062448E-04 0.000000000E+00 6.092169325E-06-8.350377548E-06 0.000000000E+00-8.114606479E-04 -5.592551534E-04 0.000000000E+00 7.864549752E-05-8.618483063E-05 0.000000000E+00 1.931755226E-06-9.322739382E-06 0.000000000E+00-3.154107067E-06 4.257613154E-06 0.000000000E+00 3.073674084E-06-5.445617973E-06 0.000000000E+00-1.181889387E-05 -2.041447198E-05 0.000000000E+00-1.097397628E-06 2.092091195E-05 0.000000000E+00 -6.455317869E-03 1.157174942E-03 0.000000000E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.695865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 171.0 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.3 SECONDS, CPU UTILIZATION IS 99.25% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673041 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 171.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.8 SECONDS, CPU UTILIZATION IS 99.25% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506206519 -382.0506206519 0.001605593 0.000573568 2 1 0 -382.0506239382 -0.0000032863 0.001348768 0.000200188 3 2 0 -382.0506236561 0.0000002821 0.000967834 0.000347408 4 3 0 -382.0506241478 -0.0000004917 0.000064143 0.000028084 5 4 0 -382.0506241531 -0.0000000053 0.000022189 0.000012996 6 5 0 -382.0506241536 -0.0000000005 0.000005406 0.000004805 7 6 0 -382.0506241537 -0.0000000001 0.000002608 0.000000809 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506241537 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5250164825 TOTAL ELECTRON NUMBER = 69.9994468071 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.07 TOTAL CPU TIME = 245.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 246.9 SECONDS, CPU UTILIZATION IS 99.48% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 245.7 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 247.0 SECONDS, CPU UTILIZATION IS 99.48% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 277.1 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 278.4 SECONDS, CPU UTILIZATION IS 99.53% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 278.0 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 279.3 SECONDS, CPU UTILIZATION IS 99.53% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001377 -0.001048 0.000000 0.001730 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -382.0506241537 9.734506964E-06 1.729019693E-05 0.000000000E+00-1.037654623E-03 8.728796980E-03 0.000000000E+00 2.287241895E-03-3.694244016E-03 0.000000000E+00 1.031831029E-05 2.754188197E-05 0.000000000E+00 1.361795278E-04 1.890527257E-04 0.000000000E+00 -2.613755031E-05-1.405103561E-05 0.000000000E+00-6.096056339E-05-2.904852093E-05 0.000000000E+00 1.965847218E-05 3.292784976E-05 0.000000000E+00 6.830068750E-06 5.371097021E-05 0.000000000E+00-4.343057404E-05-8.357004076E-05 0.000000000E+00 -1.012164072E-05-1.242298577E-05 0.000000000E+00-9.861267071E-04-1.000369181E-03 0.000000000E+00 6.095653391E-06-8.013495711E-06 0.000000000E+00-6.072079826E-04 -4.055176249E-03 0.000000000E+00 3.192708839E-04-1.439002915E-04 0.000000000E+00 2.190364528E-06-9.245461665E-06 0.000000000E+00-5.335956575E-06 7.038855952E-06 0.000000000E+00 2.067155778E-06-5.319089061E-06 0.000000000E+00-1.120748574E-05 -1.986714211E-05 0.000000000E+00-1.140375485E-05 1.886804876E-05 0.000000000E+00 -1.376817600E-03-1.048077477E-03 0.000000000E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.010000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 278.0 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 279.3 SECONDS, CPU UTILIZATION IS 99.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 734673 49 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 278.5 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 279.8 SECONDS, CPU UTILIZATION IS 99.54% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506530604 -382.0506530604 0.004596298 0.001232975 2 1 0 -382.0506619827 -0.0000089224 0.000378071 0.000127898 3 2 0 -382.0506620731 -0.0000000903 0.000029245 0.000010007 4 3 0 -382.0506620738 -0.0000000007 0.000020168 0.000005282 5 4 0 -382.0506620738 -0.0000000001 0.000008612 0.000003766 6 5 0 -382.0506620739 -0.0000000001 0.000000649 0.000000329 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.7 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506620739 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255369524 TOTAL ELECTRON NUMBER = 69.9994546886 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.32 TOTAL CPU TIME = 342.8 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 344.1 SECONDS, CPU UTILIZATION IS 99.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 342.9 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 344.2 SECONDS, CPU UTILIZATION IS 99.62% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 374.3 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 375.6 SECONDS, CPU UTILIZATION IS 99.65% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 375.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 376.5 SECONDS, CPU UTILIZATION IS 99.65% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000103 -0.000023 -0.005196 0.005197 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -382.0506620739 1.470890081E-05 1.431693955E-05 1.344585689E-07-1.226755469E-05-1.609591338E-05 1.138417990E-03 5.223870091E-06-3.166365049E-05-5.248695139E-04-1.359730699E-06 2.707964957E-05 9.200283967E-07 7.456672277E-06 1.565695227E-05 5.475631770E-05 -6.812233316E-06-1.504643347E-05-3.851052850E-07 9.834117123E-06-3.911063199E-05 1.436543750E-05-1.007769171E-05 3.914186649E-05-4.530076811E-06-8.189398842E-06 3.388316869E-05-1.048203015E-06 7.946697183E-06-3.421324708E-05 4.083454462E-06 -1.063717005E-05-1.310751634E-05-1.141612158E-07 3.579280697E-06 1.155061656E-05 -3.534423369E-04 6.017480286E-06-7.432431424E-06-1.785189261E-08-5.432474834E-06 1.447978364E-05-3.876446784E-04-2.670295071E-06 9.685567732E-06 5.655021562E-05 2.590957734E-06-9.193789452E-06 0.000000000E+00-2.505407616E-06 5.338686927E-06 1.191789484E-06 2.507262784E-06-5.254711052E-06 2.885488041E-07-8.315132425E-06 -1.916105956E-05-1.112467127E-06 8.401850276E-06 1.914615281E-05 2.461315367E-06 1.025040594E-04-2.301822134E-05-5.196378107E-03 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.461208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 375.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 376.5 SECONDS, CPU UTILIZATION IS 99.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 672870 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 375.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 377.0 SECONDS, CPU UTILIZATION IS 99.66% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506211560 -382.0506211560 0.002815412 0.000838897 2 1 0 -382.0506285657 -0.0000074097 0.001456587 0.000408246 3 2 0 -382.0506281210 0.0000004447 0.001041580 0.000511226 4 3 0 -382.0506291235 -0.0000010025 0.000143172 0.000067860 5 4 0 -382.0506291440 -0.0000000205 0.000037441 0.000014270 6 5 0 -382.0506291449 -0.0000000009 0.000014655 0.000006323 7 6 0 -382.0506291450 -0.0000000002 0.000005806 0.000001805 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506291450 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5258149510 TOTAL ELECTRON NUMBER = 69.9994658280 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.09 TOTAL CPU TIME = 449.8 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 451.1 SECONDS, CPU UTILIZATION IS 99.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 449.9 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 451.2 SECONDS, CPU UTILIZATION IS 99.71% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 481.3 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 482.6 SECONDS, CPU UTILIZATION IS 99.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 482.2 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 483.5 SECONDS, CPU UTILIZATION IS 99.73% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.005172 0.000489 0.000000 0.005195 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -382.0506291450 -3.944238810E-03 2.373764895E-03 0.000000000E+00-2.445268733E-05-2.150914812E-06 0.000000000E+00 3.374178074E-05-3.589191681E-05 0.000000000E+00 7.719769592E-03 -1.440239989E-03 0.000000000E+00-5.306887071E-05 1.217057079E-05 0.000000000E+00 -2.342586194E-03-2.811489036E-04 0.000000000E+00 1.104522073E-04-5.594459622E-05 0.000000000E+00-4.543301749E-04 1.028033830E-04 0.000000000E+00-2.577541734E-04 -1.755891425E-04 0.000000000E+00 7.589267779E-05 2.743706274E-05 0.000000000E+00 -1.706836367E-04 2.726499944E-04 0.000000000E+00 1.002017394E-05 1.316469376E-05 0.000000000E+00 1.184179558E-04-8.658209504E-05 0.000000000E+00-5.719073564E-06 8.760317025E-06 0.000000000E+00-2.454903963E-06 9.767739410E-06 0.000000000E+00 -8.268139258E-04-7.359239682E-04 0.000000000E+00-6.656915004E-07 6.300890733E-06 0.000000000E+00 1.865813685E-05-2.616509562E-05 0.000000000E+00-9.483502713E-06 -4.193131028E-06 0.000000000E+00 5.299120830E-06 1.701020602E-05 0.000000000E+00 5.172308094E-03 4.887740568E-04 0.000000000E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.018571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 482.2 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 483.5 SECONDS, CPU UTILIZATION IS 99.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673033 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 482.7 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 484.0 SECONDS, CPU UTILIZATION IS 99.73% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506192659 -382.0506192659 0.001642149 0.000678859 2 1 0 -382.0506230089 -0.0000037429 0.002106114 0.000290083 3 2 0 -382.0506225064 0.0000005025 0.001341945 0.000462393 4 3 0 -382.0506234711 -0.0000009647 0.000082176 0.000031084 5 4 0 -382.0506234769 -0.0000000058 0.000020511 0.000011831 6 5 0 -382.0506234776 -0.0000000007 0.000006291 0.000002812 7 6 0 -382.0506234777 -0.0000000000 0.000002467 0.000001229 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506234777 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5249859516 TOTAL ELECTRON NUMBER = 69.9994628066 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.07 TOTAL CPU TIME = 556.8 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 558.1 SECONDS, CPU UTILIZATION IS 99.77% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 556.9 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 558.2 SECONDS, CPU UTILIZATION IS 99.77% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 588.3 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 589.6 SECONDS, CPU UTILIZATION IS 99.78% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 589.2 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 590.4 SECONDS, CPU UTILIZATION IS 99.78% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.008528 -0.000178 0.000000 0.008530 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -382.0506234777 2.524679626E-03-3.653057158E-03 0.000000000E+00-1.014209905E-05-1.388810316E-05 0.000000000E+00-7.733332640E-06-2.859846519E-05 0.000000000E+00-1.363720441E-03 8.862237637E-03 0.000000000E+00 2.210275191E-05 1.322316847E-05 0.000000000E+00 -5.721844125E-04-1.254419274E-03 0.000000000E+00 1.721741901E-06-1.032363768E-04 0.000000000E+00 3.079744134E-04 1.041916452E-04 0.000000000E+00-3.437302370E-04 4.629288367E-05 0.000000000E+00 1.727925188E-05-8.315750566E-05 0.000000000E+00 -1.357829213E-04 8.643487938E-05 0.000000000E+00 9.729302643E-06 1.270370552E-05 0.000000000E+00 3.011760129E-04-1.395464296E-04 0.000000000E+00-6.233819337E-06 9.346993273E-06 0.000000000E+00-1.249109404E-06 9.690556221E-06 0.000000000E+00 -7.755735549E-04-3.899037019E-03 0.000000000E+00-1.802032439E-05 6.187987525E-06 0.000000000E+00 2.396886352E-05 8.845271684E-06 0.000000000E+00 3.505132349E-06 -8.127270255E-06 0.000000000E+00 2.223315562E-05 2.391287407E-05 0.000000000E+00 8.528329876E-03-1.782965912E-04 0.000000000E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.010000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 589.2 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 590.5 SECONDS, CPU UTILIZATION IS 99.78% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 754780 51 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 589.7 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 591.0 SECONDS, CPU UTILIZATION IS 99.78% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506502702 -382.0506502702 0.004492248 0.001265500 2 1 0 -382.0506607539 -0.0000104837 0.000331544 0.000129270 3 2 0 -382.0506608616 -0.0000001077 0.000031217 0.000010091 4 3 0 -382.0506608623 -0.0000000006 0.000027644 0.000006928 5 4 0 -382.0506608625 -0.0000000002 0.000008428 0.000003259 6 5 0 -382.0506608625 -0.0000000000 0.000001196 0.000000597 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.8 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506608625 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255372404 TOTAL ELECTRON NUMBER = 69.9994546989 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.32 TOTAL CPU TIME = 654.0 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 655.3 SECONDS, CPU UTILIZATION IS 99.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 654.1 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 655.4 SECONDS, CPU UTILIZATION IS 99.80% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 685.5 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 686.8 SECONDS, CPU UTILIZATION IS 99.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 686.4 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 687.7 SECONDS, CPU UTILIZATION IS 99.81% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000056 -0.000022 -0.001999 0.002000 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -382.0506608625 2.045395849E-05 9.467730955E-06-5.248728145E-04-1.463981612E-05-1.431854900E-05 8.728361212E-07 1.411778571E-06-2.715345609E-05-1.002838697E-05-5.542019690E-06 2.464473781E-05 1.380740687E-03 6.857568336E-06 1.529434575E-05-9.795235582E-06 -9.252803294E-06-1.504846626E-05-6.345836154E-04 1.004939424E-05-3.914892686E-05 6.914638720E-05-1.004570791E-05 3.910555821E-05 3.990048889E-05-7.945918842E-06 3.389332841E-05 2.815081906E-05 8.115145461E-06-3.403242834E-05 7.404411507E-05 -1.109924583E-05-1.314407304E-05 5.633832509E-05 1.062140516E-05 1.310249919E-05 -6.649599959E-08 5.868052974E-06-6.920345995E-06 4.711597603E-05-6.015657277E-06 7.455053092E-06 5.655959144E-07-2.578475594E-06 9.233483118E-06-6.948262852E-08 3.633903568E-06-2.483701510E-06-4.418888433E-04-2.481702191E-06 5.325443971E-06 1.586351009E-06 2.505277524E-06-5.288305415E-06-3.868283580E-05-8.279759356E-06 -1.913487402E-05-3.874259689E-05 8.364621777E-06 1.915094602E-05 2.687255994E-07 5.573331060E-05-2.156102735E-05-1.999302198E-03 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.687491 0.442481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 686.4 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 687.7 SECONDS, CPU UTILIZATION IS 99.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 672988 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 686.9 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 688.2 SECONDS, CPU UTILIZATION IS 99.81% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506238666 -382.0506238666 0.002674634 0.000639168 2 1 0 -382.0506317943 -0.0000079278 0.001963292 0.000387568 3 2 0 -382.0506313912 0.0000004031 0.001290645 0.000482913 4 3 0 -382.0506325871 -0.0000011959 0.000165288 0.000071455 5 4 0 -382.0506326048 -0.0000000177 0.000040219 0.000027400 6 5 0 -382.0506326065 -0.0000000017 0.000008478 0.000006812 7 6 0 -382.0506326067 -0.0000000002 0.000004015 0.000001781 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506326067 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5251815419 TOTAL ELECTRON NUMBER = 69.9994517708 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.10 TOTAL CPU TIME = 761.0 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 762.3 SECONDS, CPU UTILIZATION IS 99.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 761.1 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 762.4 SECONDS, CPU UTILIZATION IS 99.83% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 792.5 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 793.9 SECONDS, CPU UTILIZATION IS 99.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 793.4 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 794.7 SECONDS, CPU UTILIZATION IS 99.84% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.004670 -0.000016 0.000000 0.004670 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -382.0506326067 -4.722221738E-04 1.449168812E-04 0.000000000E+00 3.787371477E-06-3.350614009E-05 0.000000000E+00-5.980854362E-05-1.156643917E-05 0.000000000E+00-2.406915562E-03 -5.462613038E-04 0.000000000E+00 1.112153728E-04 1.717304844E-04 0.000000000E+00 7.045098511E-03 4.569944082E-05 0.000000000E+00-1.547061361E-04-4.132485896E-04 0.000000000E+00-2.082184668E-03 1.394300029E-03 0.000000000E+00-1.544285237E-03 -9.314952795E-04 0.000000000E+00-5.360955186E-04 7.260377829E-05 0.000000000E+00 -1.115174725E-05-7.161625338E-07 0.000000000E+00 1.182813356E-05 1.278764199E-05 0.000000000E+00 2.344030872E-05-2.197657033E-05 0.000000000E+00-6.322803885E-06 6.511249000E-06 0.000000000E+00-1.076485441E-06 9.889268064E-06 0.000000000E+00 -6.034077678E-05 2.729893630E-05 0.000000000E+00-5.503442843E-05 5.867214987E-06 0.000000000E+00 1.029200553E-04-1.411184536E-04 0.000000000E+00 1.234672744E-04 2.070449786E-04 0.000000000E+00-3.161294631E-05 1.239036248E-06 0.000000000E+00 4.669894349E-03-1.577452262E-05 0.000000000E+00 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.452481 -0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 793.4 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 794.7 SECONDS, CPU UTILIZATION IS 99.84% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673048 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 793.9 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 795.2 SECONDS, CPU UTILIZATION IS 99.84% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506210328 -382.0506210328 0.002770983 0.001034717 2 1 0 -382.0506307756 -0.0000097428 0.001824132 0.000485682 3 2 0 -382.0506306258 0.0000001498 0.001011686 0.000538951 4 3 0 -382.0506318279 -0.0000012021 0.000187144 0.000065548 5 4 0 -382.0506318453 -0.0000000174 0.000072268 0.000027430 6 5 0 -382.0506318490 -0.0000000037 0.000017441 0.000009643 7 6 0 -382.0506318494 -0.0000000004 0.000002025 0.000001302 8 7 0 -382.0506318494 -0.0000000000 0.000001313 0.000000593 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506318494 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5254930248 TOTAL ELECTRON NUMBER = 69.9994453089 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.92 TOTAL CPU TIME = 877.8 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 879.1 SECONDS, CPU UTILIZATION IS 99.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 878.0 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 879.3 SECONDS, CPU UTILIZATION IS 99.85% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 909.3 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 910.7 SECONDS, CPU UTILIZATION IS 99.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.87 TOTAL CPU TIME = 910.2 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 911.5 SECONDS, CPU UTILIZATION IS 99.86% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000923 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001826 -0.003779 0.000000 0.004197 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -382.0506318494 2.305968992E-04 1.873185960E-04 0.000000000E+00-5.469493596E-06-1.352805253E-05 0.000000000E+00-1.931430035E-06-2.917413599E-05 0.000000000E+00-2.745133512E-04 -1.207299647E-03 0.000000000E+00 1.630262873E-04-8.233272345E-04 0.000000000E+00 -1.587623449E-05 7.199327533E-03 0.000000000E+00-1.075321591E-03 1.740605129E-04 0.000000000E+00 5.440646278E-04-2.628618641E-03 0.000000000E+00-1.535977931E-04 -3.106072510E-03 0.000000000E+00 8.124893522E-04 5.772419110E-04 0.000000000E+00 1.694498926E-05-4.670103664E-05 0.000000000E+00 1.224396224E-05 1.378912187E-05 0.000000000E+00-8.785754859E-06-2.253635926E-06 0.000000000E+00-6.038643871E-06 6.674643665E-06 0.000000000E+00-1.844835582E-06 1.112651835E-05 0.000000000E+00 -3.124752659E-04-3.487568556E-05 0.000000000E+00 1.250132742E-05 1.750124377E-05 0.000000000E+00 2.356817947E-04-1.544480995E-04 0.000000000E+00-1.465610818E-04 -1.616365030E-04 0.000000000E+00-2.513376491E-05 2.089510069E-05 0.000000000E+00 -1.825967957E-03-3.779225170E-03 0.000000000E+00 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.010000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 910.2 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 911.5 SECONDS, CPU UTILIZATION IS 99.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 779527 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.50 TOTAL CPU TIME = 910.7 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 99.86% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506478189 -382.0506478189 0.002973551 0.001029621 2 1 0 -382.0506597597 -0.0000119409 0.000227209 0.000113064 3 2 0 -382.0506598785 -0.0000001188 0.000024572 0.000007473 4 3 0 -382.0506598791 -0.0000000006 0.000017864 0.000005542 5 4 0 -382.0506598792 -0.0000000001 0.000006550 0.000003264 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506598792 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255375739 TOTAL ELECTRON NUMBER = 69.9994547609 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.53 TOTAL CPU TIME = 965.3 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 966.6 SECONDS, CPU UTILIZATION IS 99.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 965.4 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 966.7 SECONDS, CPU UTILIZATION IS 99.86% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 996.8 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 998.1 SECONDS, CPU UTILIZATION IS 99.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 997.7 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 999.0 SECONDS, CPU UTILIZATION IS 99.87% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000073 -0.000004 0.000698 0.000702 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -382.0506598792 1.429749528E-05 1.444819123E-05 5.488580100E-05-1.468820202E-05-1.436751468E-05 -5.016023629E-07 1.177754088E-06-2.704609731E-05-1.002299272E-05 1.094920482E-06 2.775838542E-05-6.343489463E-04 7.010530078E-06 1.524555904E-05-8.924728194E-05 -5.143400468E-06-1.488447463E-05 1.577474550E-03 1.029568125E-05-3.879954155E-05 7.020765455E-05-1.266169435E-05 4.280780565E-05-6.667883496E-04-9.649617913E-06 2.951336788E-05-6.723195821E-04 8.493106262E-06-3.436790112E-05 7.056940083E-05 -1.063033685E-05-1.302488476E-05 1.295491877E-04 1.065473207E-05 1.310941405E-05 1.298725912E-06 5.988292028E-06-7.511348913E-06-8.248910353E-05-6.014888881E-06 7.439150726E-06-6.645774020E-07-2.579601834E-06 9.165314393E-06 5.329433898E-07 2.445331919E-06-9.474261275E-06 2.354135802E-05-2.455585150E-06 5.264504126E-06 8.744591070E-05 2.461768655E-06-5.753421024E-06 2.501595512E-05-8.470736762E-06 -1.874957127E-05 2.713356807E-05 8.374452111E-06 1.922732400E-05 8.872738054E-05 -7.345121682E-05-3.979707958E-06 6.980205164E-04 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.936026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 997.7 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 999.0 SECONDS, CPU UTILIZATION IS 99.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673013 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 998.2 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 999.5 SECONDS, CPU UTILIZATION IS 99.87% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506204156 -382.0506204156 0.002732710 0.000871543 2 1 0 -382.0506293256 -0.0000089100 0.001787972 0.000387512 3 2 0 -382.0506292094 0.0000001162 0.001040244 0.000556100 4 3 0 -382.0506301646 -0.0000009552 0.000126599 0.000068470 5 4 0 -382.0506301814 -0.0000000168 0.000050769 0.000022611 6 5 0 -382.0506301843 -0.0000000030 0.000019819 0.000009796 7 6 0 -382.0506301847 -0.0000000004 0.000003321 0.000002156 8 7 0 -382.0506301847 -0.0000000000 0.000001247 0.000000526 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506301847 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5253284381 TOTAL ELECTRON NUMBER = 69.9994548873 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.85 TOTAL CPU TIME = 1082.0 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1083.3 SECONDS, CPU UTILIZATION IS 99.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1082.2 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1083.5 SECONDS, CPU UTILIZATION IS 99.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 1113.5 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1114.9 SECONDS, CPU UTILIZATION IS 99.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1114.4 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1115.7 SECONDS, CPU UTILIZATION IS 99.88% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.004720 0.002122 0.000000 0.005175 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -382.0506301847 4.340662501E-05-5.643878861E-05 0.000000000E+00-3.181414880E-05 1.491229034E-05 0.000000000E+00 1.024550433E-04-3.600512745E-05 0.000000000E+00-4.521819479E-04 3.461184447E-04 0.000000000E+00-1.554798053E-04-1.070610243E-03 0.000000000E+00 -2.102899364E-03 5.344055280E-04 0.000000000E+00-7.558149445E-04 2.321912350E-04 0.000000000E+00 7.498428897E-03 5.515906969E-04 0.000000000E+00 7.453942425E-04 5.645597170E-04 0.000000000E+00-3.699882336E-03 1.341883993E-04 0.000000000E+00 -1.458462618E-05-3.621811334E-06 0.000000000E+00 1.074058880E-05 1.268427639E-05 0.000000000E+00 6.268331462E-06-8.789006360E-06 0.000000000E+00-4.412656779E-06 6.929095929E-06 0.000000000E+00 1.597714983E-07 1.075408293E-05 0.000000000E+00 2.233407678E-05 1.647831115E-05 0.000000000E+00-7.284035245E-06 1.320172183E-05 0.000000000E+00-1.055252896E-03-1.109861459E-03 0.000000000E+00-2.357417989E-05 -6.005821728E-05 0.000000000E+00-1.260066353E-04-9.262914650E-05 0.000000000E+00 -4.719886659E-03 2.121590132E-03 0.000000000E+00 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.492234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1114.4 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1115.8 SECONDS, CPU UTILIZATION IS 99.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 672988 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 1114.9 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1116.2 SECONDS, CPU UTILIZATION IS 99.88% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506213139 -382.0506213139 0.001332726 0.000508260 2 1 0 -382.0506259488 -0.0000046349 0.001319791 0.000239630 3 2 0 -382.0506258037 0.0000001450 0.000824199 0.000340208 4 3 0 -382.0506263145 -0.0000005108 0.000078034 0.000043273 5 4 0 -382.0506263212 -0.0000000067 0.000036494 0.000021730 6 5 0 -382.0506263225 -0.0000000013 0.000010943 0.000005380 7 6 0 -382.0506263226 -0.0000000001 0.000003536 0.000001830 8 7 0 -382.0506263226 -0.0000000000 0.000000970 0.000000458 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506263226 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5248993233 TOTAL ELECTRON NUMBER = 69.9994530723 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.83 TOTAL CPU TIME = 1198.7 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1200.1 SECONDS, CPU UTILIZATION IS 99.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1198.9 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1200.2 SECONDS, CPU UTILIZATION IS 99.89% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 1230.3 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1231.6 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1231.1 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1232.5 SECONDS, CPU UTILIZATION IS 99.89% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001893 0.000618 0.000000 0.001991 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -382.0506263226 -5.558390964E-05 2.478356066E-05 0.000000000E+00-3.725987700E-07-2.074421271E-05 0.000000000E+00-1.535830085E-05-9.121791575E-05 0.000000000E+00 6.326335728E-05 9.248024858E-05 0.000000000E+00-3.679612591E-04 2.270236813E-04 0.000000000E+00 1.344075236E-03-2.639426581E-03 0.000000000E+00 2.813456537E-04-1.288442791E-04 0.000000000E+00 5.860701435E-04 8.262929107E-03 0.000000000E+00-6.163820288E-05 -5.589314386E-04 0.000000000E+00-8.674455473E-04-1.557083904E-03 0.000000000E+00 -1.563675487E-05-4.855618808E-06 0.000000000E+00 8.343557207E-06 1.484923960E-05 0.000000000E+00 5.559011396E-06-8.297631187E-06 0.000000000E+00-8.572088301E-06 1.098769919E-05 0.000000000E+00-1.948297937E-05 7.360858590E-06 0.000000000E+00 -1.939107310E-05 6.037622470E-06 0.000000000E+00 3.688866837E-06 1.577922802E-05 0.000000000E+00-1.121537069E-03-3.705484049E-03 0.000000000E+00-3.388223139E-05 -5.574828294E-05 0.000000000E+00 2.945161885E-04 1.084026668E-04 0.000000000E+00 1.892726322E-03 6.184424005E-04 0.000000000E+00 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.010000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1231.2 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1232.5 SECONDS, CPU UTILIZATION IS 99.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 778726 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 1231.6 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1233.0 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506500956 -382.0506500956 0.003324322 0.001312137 2 1 0 -382.0506606100 -0.0000105144 0.000270233 0.000121992 3 2 0 -382.0506607113 -0.0000001012 0.000023261 0.000008788 4 3 0 -382.0506607117 -0.0000000005 0.000013423 0.000004529 5 4 0 -382.0506607117 -0.0000000000 0.000005422 0.000003868 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506607117 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255373447 TOTAL ELECTRON NUMBER = 69.9994547559 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.54 TOTAL CPU TIME = 1286.2 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1287.5 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1286.3 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1287.6 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 1317.7 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1319.1 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1318.6 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1319.9 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000009 -0.000042 -0.002307 0.002307 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -382.0506607117 1.442407997E-05 1.450339211E-05 1.445507385E-05-1.469600314E-05-1.425745066E-05 -4.619924244E-06 1.339929414E-06-2.697726071E-05 6.903407467E-05-1.550055367E-06 2.715488259E-05 4.001812261E-05 7.413290895E-06 1.508108234E-05 7.046992153E-05 -3.880213011E-06-1.788209909E-05-6.670551559E-04 9.968776083E-06-3.914436917E-05 -7.075450127E-05-1.111619466E-05 3.518513856E-05 1.411015528E-03-8.408647549E-06 3.433326007E-05 6.510568351E-05 3.500707311E-06-3.410732762E-05-6.241928729E-04 -1.056905295E-05-1.309135468E-05 4.218319170E-07 1.068080965E-05 1.310999516E-05 -3.523856513E-06 6.025832718E-06-7.500251396E-06 3.038619522E-07-6.019247691E-06 7.380514217E-06 1.530364295E-06-2.563992201E-06 9.138601223E-06-2.568656772E-07 2.583867285E-06-9.349439183E-06-9.058231269E-06-2.539096439E-06 5.256146256E-06 -9.284106010E-06 5.012232324E-06 1.303290973E-06-3.978031554E-04-8.264946827E-06 -1.909256200E-05 7.721859430E-05 8.657924183E-06 1.895581101E-05 3.697561228E-05 8.742330551E-06-4.206195285E-05-2.307077800E-03 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.679600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1318.6 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1319.9 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673114 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 1319.1 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1320.4 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506198141 -382.0506198141 0.002290707 0.000725284 2 1 0 -382.0506271417 -0.0000073276 0.001790317 0.000368591 3 2 0 -382.0506270221 0.0000001196 0.001052637 0.000546009 4 3 0 -382.0506278140 -0.0000007919 0.000105043 0.000071971 5 4 0 -382.0506278300 -0.0000000161 0.000043928 0.000028487 6 5 0 -382.0506278328 -0.0000000028 0.000012634 0.000006048 7 6 0 -382.0506278331 -0.0000000003 0.000001929 0.000001275 8 7 0 -382.0506278331 -0.0000000000 0.000000934 0.000000348 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506278331 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5260022222 TOTAL ELECTRON NUMBER = 69.9994525512 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.91 TOTAL CPU TIME = 1403.0 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1404.3 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 1403.2 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1404.5 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 1434.6 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1435.9 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1435.4 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1436.7 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.002905 -0.002519 0.000000 0.003845 $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -382.0506278331 -1.737173345E-05 2.841109371E-05 0.000000000E+00 2.564121564E-05-6.486014540E-05 0.000000000E+00-2.491084677E-04-3.615338309E-04 0.000000000E+00 6.749089899E-05 3.552037630E-05 0.000000000E+00-1.529572409E-03-1.459154572E-04 0.000000000E+00 -5.566686504E-04 7.904788943E-04 0.000000000E+00 7.643480759E-04-9.255235714E-05 0.000000000E+00-3.847617176E-03-8.458773320E-04 0.000000000E+00-5.176670486E-04 -3.931213964E-04 0.000000000E+00 7.992172985E-03-6.876098935E-04 0.000000000E+00 -1.263250234E-05-1.378225713E-05 0.000000000E+00 1.527502554E-05 1.292765736E-05 0.000000000E+00 6.156962550E-06-8.008492207E-06 0.000000000E+00-1.785348269E-05 -1.885062352E-06 0.000000000E+00-5.618899848E-05 1.095651735E-05 0.000000000E+00 4.690445280E-06-1.031804810E-05 0.000000000E+00-3.932804397E-05 4.605712900E-05 0.000000000E+00-5.920898836E-05 5.706998249E-05 0.000000000E+00-8.275585848E-06 -2.989133867E-05 0.000000000E+00-1.964282523E-03 1.673933961E-03 0.000000000E+00 -2.905320132E-03-2.518923931E-03 0.000000000E+00 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.065212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1435.4 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1436.8 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 672989 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 1435.9 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1437.2 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506222993 -382.0506222993 0.001953215 0.000515125 2 1 0 -382.0506285590 -0.0000062597 0.001586152 0.000232965 3 2 0 -382.0506284159 0.0000001431 0.000965519 0.000372609 4 3 0 -382.0506290809 -0.0000006650 0.000096408 0.000061921 5 4 0 -382.0506290933 -0.0000000124 0.000047023 0.000022729 6 5 0 -382.0506290952 -0.0000000019 0.000016154 0.000008624 7 6 0 -382.0506290955 -0.0000000003 0.000003950 0.000001916 8 7 0 -382.0506290955 -0.0000000000 0.000001155 0.000000526 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506290955 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5250095119 TOTAL ELECTRON NUMBER = 69.9994504020 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.86 TOTAL CPU TIME = 1519.8 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1521.1 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1519.9 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1521.2 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 1551.3 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1552.6 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1552.2 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1553.5 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000923 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.002784 -0.001052 0.000000 0.002976 $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -382.0506290955 5.971260018E-06 3.320460032E-05 0.000000000E+00 4.870696096E-05-6.278255194E-05 0.000000000E+00-2.089587907E-04-1.396718563E-05 0.000000000E+00 6.059489351E-05 -2.274579418E-05 0.000000000E+00-9.417255800E-04-3.125810107E-03 0.000000000E+00 1.008884225E-04 5.945812520E-04 0.000000000E+00 5.382145259E-04-6.316954722E-04 0.000000000E+00 1.514802928E-04-1.478479876E-03 0.000000000E+00-4.336148294E-04 -2.808263558E-04 0.000000000E+00-7.259138113E-04 7.754425568E-03 0.000000000E+00 -6.425162085E-06-1.676694993E-05 0.000000000E+00 1.281052723E-05 8.677911587E-06 0.000000000E+00 4.413056911E-06-9.951033385E-06 0.000000000E+00 7.103364628E-06 1.285491784E-05 0.000000000E+00 1.521214736E-05 1.691306904E-05 0.000000000E+00 4.293533880E-06-1.103019724E-05 0.000000000E+00 2.179433138E-05-1.025833040E-05 0.000000000E+00-3.332855498E-04 1.104257292E-05 0.000000000E+00-1.828978279E-05 -1.486306856E-05 0.000000000E+00 1.696730189E-03-2.752522969E-03 0.000000000E+00 -2.784192925E-03-1.051811485E-03 0.000000000E+00 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.010000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1552.2 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1553.5 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 779299 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 1552.7 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1554.0 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506501563 -382.0506501563 0.003328957 0.001067780 2 1 0 -382.0506606104 -0.0000104541 0.000268721 0.000111717 3 2 0 -382.0506607106 -0.0000001002 0.000023427 0.000007726 4 3 0 -382.0506607110 -0.0000000005 0.000014052 0.000003625 5 4 0 -382.0506607111 -0.0000000000 0.000006039 0.000002879 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506607111 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255373331 TOTAL ELECTRON NUMBER = 69.9994548035 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.52 TOTAL CPU TIME = 1607.2 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1608.5 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1607.3 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1608.7 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 1638.7 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1640.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1639.6 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1640.9 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000003 -0.000022 -0.002112 0.002112 $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -382.0506607111 1.470153751E-05 1.427750444E-05-1.029767587E-06-1.455385261E-05-1.440307280E-05 4.058036801E-06 1.336076496E-06-2.679067513E-05 2.814123987E-05-1.356341556E-06 2.717355918E-05 7.404797591E-05 5.082955132E-06 1.156037904E-05-6.721534454E-04 -7.223061153E-06-1.544001804E-05 7.042652905E-05 1.017875405E-05-3.878540137E-05 6.519580770E-05-5.763845931E-06 4.066500202E-05-6.242873590E-04-8.100212470E-06 3.394019651E-05-6.557654770E-05 1.033718825E-05-3.750826779E-05 1.411012387E-03 -1.067652924E-05-1.310318167E-05-8.996751369E-06 1.068212669E-05 1.312756454E-05 -4.375808448E-06 6.010899463E-06-7.418586683E-06 2.655647664E-06-6.059391811E-06 7.393018672E-06 1.460126713E-06-2.483792731E-06 9.271666277E-06 2.446422265E-05 2.586769775E-06-9.164670403E-06-2.765709185E-07-2.583042812E-06 5.353623914E-06 7.377575765E-05 2.258936022E-06-5.549787667E-06 3.461691913E-05-8.280117747E-06 -1.920747210E-05-9.265611234E-06 3.904944671E-06 2.460861907E-05-4.038927882E-04 2.519506355E-06-2.242076274E-05-2.111971789E-03 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.316426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1639.6 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1640.9 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673101 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 1640.1 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1641.4 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506472212 -382.0506472212 0.001371489 0.000308467 2 1 0 -382.0506473975 -0.0000001764 0.001531609 0.000305896 3 2 0 -382.0506476015 -0.0000002040 0.000711442 0.000251769 4 3 0 -382.0506478604 -0.0000002589 0.000054819 0.000030576 5 4 0 -382.0506478655 -0.0000000051 0.000018706 0.000013031 6 5 0 -382.0506478660 -0.0000000005 0.000003286 0.000002407 7 6 0 -382.0506478661 -0.0000000000 0.000002356 0.000000838 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506478661 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5265101632 TOTAL ELECTRON NUMBER = 69.9994557127 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.05 TOTAL CPU TIME = 1714.1 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1715.5 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1714.3 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1715.6 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 1745.7 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1747.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 1746.5 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1747.9 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.002991 -0.001104 0.000000 0.003189 $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -382.0506478661 1.506372583E-05 1.472891065E-05 0.000000000E+00-3.867825972E-03-1.029318461E-03 0.000000000E+00-1.571379482E-04-1.524692025E-04 0.000000000E+00-2.050929685E-06 2.607854843E-05 0.000000000E+00 6.264359057E-06 4.296941376E-05 0.000000000E+00 -5.499220622E-06-1.343336804E-05 0.000000000E+00 6.178807290E-06-4.418933092E-05 0.000000000E+00-9.932883056E-06 3.681777390E-05 0.000000000E+00-1.022386264E-05 3.808060206E-05 0.000000000E+00 1.295223273E-05-3.181530908E-05 0.000000000E+00 -1.079952867E-05-1.333806772E-05 0.000000000E+00 3.986480238E-03 1.050760963E-03 0.000000000E+00 6.051991037E-06-7.217519950E-06 0.000000000E+00 1.320638059E-05 8.277034018E-05 0.000000000E+00 1.430999892E-05 7.936701590E-06 0.000000000E+00 2.715893513E-06-9.294589824E-06 0.000000000E+00-2.771407363E-06 6.233853944E-06 0.000000000E+00 2.347542230E-06-5.199092243E-06 0.000000000E+00-8.940854149E-06 -1.955352204E-05 0.000000000E+00 9.611436584E-06 1.945135564E-05 0.000000000E+00 2.991402214E-03-1.103659372E-03 0.000000000E+00 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.092634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1746.5 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1747.9 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673051 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 1747.0 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1748.4 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506621979 -382.0506621979 0.000981311 0.000193480 2 1 0 -382.0506628116 -0.0000006138 0.000673407 0.000087960 3 2 0 -382.0506627558 0.0000000558 0.000400396 0.000147696 4 3 0 -382.0506628514 -0.0000000956 0.000019775 0.000008594 5 4 0 -382.0506628518 -0.0000000004 0.000010461 0.000006695 6 5 0 -382.0506628519 -0.0000000001 0.000002300 0.000001679 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.7 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506628519 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5257795567 TOTAL ELECTRON NUMBER = 69.9994563522 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.31 TOTAL CPU TIME = 1811.3 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1812.8 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 1811.5 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1812.9 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 1842.9 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1844.3 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1843.7 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1845.2 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000077 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001421 0.000688 0.000000 0.001579 $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -382.0506628519 1.521652737E-05 1.453752604E-05 0.000000000E+00-1.038190578E-03-1.016744712E-03 0.000000000E+00 2.867044784E-04 7.232688677E-05 0.000000000E+00-1.811879788E-06 2.640135448E-05 0.000000000E+00 1.923313192E-05-1.818812233E-05 0.000000000E+00 -7.458505203E-06-1.447477648E-05 0.000000000E+00 1.926508668E-05-3.126600345E-05 0.000000000E+00-1.037145571E-05 4.125279824E-05 0.000000000E+00-7.746704009E-06 3.110520131E-05 0.000000000E+00 6.794306197E-06-3.937421068E-05 0.000000000E+00 -1.085610524E-05-1.333420918E-05 0.000000000E+00 1.028689401E-03 9.383963733E-04 0.000000000E+00 5.978634621E-06-7.140642856E-06 0.000000000E+00-3.090005328E-04 -6.542002694E-06 0.000000000E+00-3.463214325E-06 2.829397650E-05 0.000000000E+00 2.815419046E-06-9.153892516E-06 0.000000000E+00-2.542561947E-06 5.664614231E-06 0.000000000E+00 3.027865149E-06-5.229752785E-06 0.000000000E+00-7.184160388E-06 -1.885566638E-05 0.000000000E+00 1.090084755E-05 2.232526067E-05 0.000000000E+00 1.420590667E-03 6.883834639E-04 0.000000000E+00 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.010000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1843.7 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1845.2 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 681691 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 1844.2 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1845.7 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506648197 -382.0506648197 0.001999963 0.000298774 2 1 0 -382.0506665007 -0.0000016809 0.000256603 0.000033355 3 2 0 -382.0506665260 -0.0000000254 0.000006176 0.000001628 4 3 0 -382.0506665261 -0.0000000000 0.000005828 0.000001822 5 4 0 -382.0506665261 -0.0000000000 0.000002177 0.000000766 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506665261 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255418132 TOTAL ELECTRON NUMBER = 69.9994547035 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.55 TOTAL CPU TIME = 1898.8 ( 31.6 MIN) TOTAL WALL CLOCK TIME= 1900.3 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1898.9 ( 31.6 MIN) TOTAL WALL CLOCK TIME= 1900.4 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 1930.3 ( 32.2 MIN) TOTAL WALL CLOCK TIME= 1931.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 1931.2 ( 32.2 MIN) TOTAL WALL CLOCK TIME= 1932.8 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000010 0.000004 0.002395 0.002395 $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -382.0506665261 1.464391682E-05 1.434482610E-05-1.598072018E-07-5.146703392E-06-1.216321315E-05 -3.533817719E-04 6.342305968E-07-2.670835149E-05 5.631244821E-05-1.477374987E-06 2.711494540E-05-5.797011306E-08 6.745114881E-06 1.529473398E-05 1.293507856E-04 -6.712642980E-06-1.501393518E-05 1.505859860E-06 9.960636866E-06-3.919521116E-05 3.193944834E-07-1.001752592E-05 3.915633671E-05-3.416903464E-06-8.121506548E-06 3.388192002E-05-9.007510900E-06 8.115364658E-06-3.403498859E-05-4.367066048E-06 -1.060832268E-05-1.309956951E-05 2.446618279E-07 2.159281103E-06 1.055445971E-05 2.480556586E-04 6.020942337E-06-7.459606669E-06-1.945807883E-07-6.164381691E-06 7.247476546E-06 2.288657668E-05-2.605780336E-06 9.302839435E-06-9.287373955E-05 2.583889958E-06-9.244095924E-06-1.449343840E-08-2.508453558E-06 5.291002632E-06 3.301889899E-06 2.481175523E-06-5.272790468E-06 0.000000000E+00-8.302031704E-06 -1.918834841E-05 1.113305110E-07 8.320171055E-06 1.919157002E-05 1.389223115E-06 9.611413962E-06 4.102093712E-06 2.394569800E-03 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.003798 2.731038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1931.2 ( 32.2 MIN) TOTAL WALL CLOCK TIME= 1932.8 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673099 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 1931.7 ( 32.2 MIN) TOTAL WALL CLOCK TIME= 1933.3 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506634465 -382.0506634465 0.001023026 0.000183934 2 1 0 -382.0506641187 -0.0000006721 0.000453758 0.000056593 3 2 0 -382.0506640916 0.0000000271 0.000273212 0.000101543 4 3 0 -382.0506641376 -0.0000000461 0.000016369 0.000004272 5 4 0 -382.0506641377 -0.0000000001 0.000008059 0.000004001 6 5 0 -382.0506641378 -0.0000000001 0.000001265 0.000000589 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.8 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506641378 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5254349035 TOTAL ELECTRON NUMBER = 69.9994543434 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.32 TOTAL CPU TIME = 1996.0 ( 33.3 MIN) TOTAL WALL CLOCK TIME= 1997.7 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1996.1 ( 33.3 MIN) TOTAL WALL CLOCK TIME= 1997.8 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 2027.5 ( 33.8 MIN) TOTAL WALL CLOCK TIME= 2029.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2028.4 ( 33.8 MIN) TOTAL WALL CLOCK TIME= 2030.1 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000391 -0.000517 0.000000 0.000648 $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -382.0506641378 1.471412025E-05 1.440074302E-05 0.000000000E+00-8.280422940E-04-6.100110731E-04 0.000000000E+00 1.143165868E-04 2.696818310E-04 0.000000000E+00-1.415045287E-06 2.692532018E-05 0.000000000E+00 2.395284967E-05 6.850940359E-07 0.000000000E+00 -7.127147640E-06-1.493051475E-05 0.000000000E+00 1.019381851E-05-3.987556645E-05 0.000000000E+00-8.325468925E-06 3.670197227E-05 0.000000000E+00-7.574704263E-06 3.259638130E-05 0.000000000E+00-4.243982732E-06-2.070242455E-05 0.000000000E+00 -1.052854744E-05-1.304135781E-05 0.000000000E+00 2.947581987E-05-2.874219871E-04 0.000000000E+00 6.021939316E-06-7.477186271E-06 0.000000000E+00 7.241750643E-04 5.971357296E-04 0.000000000E+00-4.000770113E-05 3.026643132E-05 0.000000000E+00 2.510752927E-06-9.238902369E-06 0.000000000E+00-1.652581104E-06 4.446609388E-06 0.000000000E+00 2.071555785E-06-5.567552005E-06 0.000000000E+00-8.271508437E-06 -1.914608766E-05 0.000000000E+00-1.024352645E-05 1.457253986E-05 0.000000000E+00 3.906737325E-04-5.171818377E-04 0.000000000E+00 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.741038 -0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2028.4 ( 33.8 MIN) TOTAL WALL CLOCK TIME= 2030.1 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673055 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 2028.9 ( 33.8 MIN) TOTAL WALL CLOCK TIME= 2030.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506463662 -382.0506463662 0.001401095 0.000350044 2 1 0 -382.0506465539 -0.0000001876 0.001579921 0.000310950 3 2 0 -382.0506467787 -0.0000002249 0.000723080 0.000254667 4 3 0 -382.0506470492 -0.0000002705 0.000059452 0.000031245 5 4 0 -382.0506470546 -0.0000000053 0.000020000 0.000013543 6 5 0 -382.0506470552 -0.0000000006 0.000003535 0.000002351 7 6 0 -382.0506470552 -0.0000000000 0.000002313 0.000000788 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506470552 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5245637283 TOTAL ELECTRON NUMBER = 69.9994582128 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.12 TOTAL CPU TIME = 2103.0 ( 35.0 MIN) TOTAL WALL CLOCK TIME= 2104.8 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2103.1 ( 35.1 MIN) TOTAL WALL CLOCK TIME= 2105.0 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 2134.5 ( 35.6 MIN) TOTAL WALL CLOCK TIME= 2136.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 2135.4 ( 35.6 MIN) TOTAL WALL CLOCK TIME= 2137.3 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.003913 0.000914 0.000000 0.004019 $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -382.0506470552 1.378318229E-05 1.345725434E-05 0.000000000E+00-5.769294641E-04-3.961932596E-03 0.000000000E+00-7.707029511E-05-1.608613539E-04 0.000000000E+00-5.422475113E-07 2.887235094E-05 0.000000000E+00-7.617663633E-06 2.046402671E-05 0.000000000E+00 -7.952483779E-06-1.584555990E-05 0.000000000E+00 8.515670939E-06-4.035522120E-05 0.000000000E+00-1.050894255E-05 4.305426383E-05 0.000000000E+00-7.814006951E-06 3.200817473E-05 0.000000000E+00-2.217875799E-06-2.911884303E-05 0.000000000E+00 -1.037423206E-05-1.289775252E-05 0.000000000E+00 8.509635352E-05-8.152536984E-07 0.000000000E+00 5.957591673E-06-8.047911056E-06 0.000000000E+00 5.676366881E-04 4.093716738E-03 0.000000000E+00 1.962656932E-05 3.901630620E-06 0.000000000E+00 2.375876312E-06-9.308893855E-06 0.000000000E+00-2.840826766E-06 4.908445445E-06 0.000000000E+00 2.293577148E-06-5.288455135E-06 0.000000000E+00-8.410556445E-06 -1.924080218E-05 0.000000000E+00 6.993085393E-06 2.332975828E-05 0.000000000E+00 -3.913460771E-03 9.139865390E-04 0.000000000E+00 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.010000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2135.4 ( 35.6 MIN) TOTAL WALL CLOCK TIME= 2137.3 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 685075 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 2135.9 ( 35.6 MIN) TOTAL WALL CLOCK TIME= 2137.8 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506648450 -382.0506648450 0.001969564 0.000311799 2 1 0 -382.0506664843 -0.0000016393 0.000254596 0.000036295 3 2 0 -382.0506665093 -0.0000000249 0.000006639 0.000001928 4 3 0 -382.0506665093 -0.0000000000 0.000006181 0.000002005 5 4 0 -382.0506665093 -0.0000000000 0.000002214 0.000000785 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 48.9 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506665093 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255417962 TOTAL ELECTRON NUMBER = 69.9994546760 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.52 TOTAL CPU TIME = 2190.4 ( 36.5 MIN) TOTAL WALL CLOCK TIME= 2192.4 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2190.6 ( 36.5 MIN) TOTAL WALL CLOCK TIME= 2192.5 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 2222.0 ( 37.0 MIN) TOTAL WALL CLOCK TIME= 2224.0 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2222.8 ( 37.0 MIN) TOTAL WALL CLOCK TIME= 2224.8 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000077 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000002 0.002502 0.002502 $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -382.0506665093 1.464776791E-05 1.433926940E-05 0.000000000E+00-1.561546056E-05-2.409086850E-05 -3.876491932E-04 7.965481616E-07-2.653975517E-05 4.707940929E-05-1.469321621E-06 2.712266200E-05 5.790570917E-07 6.811043041E-06 1.528341477E-05-8.236694138E-05 -6.710044303E-06-1.500296790E-05-7.885645498E-07 9.968930024E-06-3.920201984E-05 3.538304066E-07-1.003199608E-05 3.917701052E-05 1.483841600E-06-8.135105279E-06 3.386326236E-05 2.650190694E-06 8.114233247E-06-3.405159072E-05 1.470303692E-06 -1.060822940E-05-1.309994525E-05-1.779783775E-07 1.081432392E-05 1.332117649E-05 2.286943465E-05 6.019700365E-06-7.463704996E-06 2.217938459E-07-4.568096588E-06 1.615189252E-05 2.513552024E-04-2.639171129E-06 9.394225154E-06 1.405634458E-04 2.583201439E-06-9.243369511E-06 1.832527965E-08-2.507838642E-06 5.296507619E-06 -8.247589406E-07 2.482351192E-06-5.274415327E-06 1.077596343E-07-8.297574724E-06 -1.919224044E-05 0.000000000E+00 8.344739030E-06 1.921145684E-05 3.069885540E-06 2.775740655E-07-1.836262055E-06 2.502244916E-03 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.922846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2222.8 ( 37.0 MIN) TOTAL WALL CLOCK TIME= 2224.8 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673024 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 2223.3 ( 37.1 MIN) TOTAL WALL CLOCK TIME= 2225.3 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506627001 -382.0506627001 0.000933277 0.000186279 2 1 0 -382.0506633098 -0.0000006097 0.000392950 0.000053901 3 2 0 -382.0506632874 0.0000000224 0.000251349 0.000099219 4 3 0 -382.0506633268 -0.0000000394 0.000016369 0.000006403 5 4 0 -382.0506633270 -0.0000000002 0.000008154 0.000003799 6 5 0 -382.0506633271 -0.0000000001 0.000002187 0.000001741 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.7 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506633271 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5253076309 TOTAL ELECTRON NUMBER = 69.9994444040 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.30 TOTAL CPU TIME = 2287.6 ( 38.1 MIN) TOTAL WALL CLOCK TIME= 2289.7 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2287.8 ( 38.1 MIN) TOTAL WALL CLOCK TIME= 2289.9 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 2319.1 ( 38.7 MIN) TOTAL WALL CLOCK TIME= 2321.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2320.0 ( 38.7 MIN) TOTAL WALL CLOCK TIME= 2322.1 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000787 0.000497 0.000000 0.000930 $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -382.0506633271 9.635197760E-05 3.379288380E-04 0.000000000E+00-1.544931065E-05-1.478181819E-05 0.000000000E+00 1.673317055E-06-2.594187107E-05 0.000000000E+00-8.373144787E-04 -7.385939086E-04 0.000000000E+00 8.404487869E-06 1.590938443E-05 0.000000000E+00 -6.882998747E-05-3.280356437E-04 0.000000000E+00 1.287073005E-05-5.638195920E-05 0.000000000E+00 9.876150552E-06 1.736663180E-05 0.000000000E+00-6.125000728E-05 5.195834622E-05 0.000000000E+00 9.874774805E-06-3.253336908E-05 0.000000000E+00 6.085324180E-06-1.323987069E-05 0.000000000E+00 1.076982266E-05 1.300443625E-05 0.000000000E+00-3.127444400E-05 1.510865119E-05 0.000000000E+00-6.138989943E-06 6.969420712E-06 0.000000000E+00-2.474243630E-06 8.983519113E-06 0.000000000E+00 8.761286711E-04 7.379470540E-04 0.000000000E+00-7.087510527E-06 5.374035114E-06 0.000000000E+00-2.165168462E-06-1.274553031E-06 0.000000000E+00-8.210509469E-06 -1.901957003E-05 0.000000000E+00 8.159394243E-06 1.925224674E-05 0.000000000E+00 -7.865201550E-04 4.969779420E-04 0.000000000E+00 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.046421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2320.0 ( 38.7 MIN) TOTAL WALL CLOCK TIME= 2322.2 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673046 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 2320.5 ( 38.7 MIN) TOTAL WALL CLOCK TIME= 2322.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506475365 -382.0506475365 0.001170178 0.000283707 2 1 0 -382.0506478685 -0.0000003320 0.001290456 0.000279945 3 2 0 -382.0506479824 -0.0000001138 0.000731485 0.000257682 4 3 0 -382.0506482333 -0.0000002510 0.000072370 0.000032842 5 4 0 -382.0506482421 -0.0000000088 0.000016059 0.000011456 6 5 0 -382.0506482424 -0.0000000003 0.000003882 0.000004057 7 6 0 -382.0506482424 -0.0000000000 0.000002464 0.000000797 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.4 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506482424 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5245764122 TOTAL ELECTRON NUMBER = 69.9994539596 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.03 TOTAL CPU TIME = 2394.5 ( 39.9 MIN) TOTAL WALL CLOCK TIME= 2396.9 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2394.7 ( 39.9 MIN) TOTAL WALL CLOCK TIME= 2397.0 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 2426.1 ( 40.4 MIN) TOTAL WALL CLOCK TIME= 2428.4 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2426.9 ( 40.4 MIN) TOTAL WALL CLOCK TIME= 2429.3 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001672 0.000479 0.000000 0.001740 $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -382.0506482424 -8.052947506E-05-1.402728139E-04 0.000000000E+00-1.485101313E-05-1.459707674E-05 0.000000000E+00 1.656247085E-06-2.689393796E-05 0.000000000E+00-7.165419685E-04 -3.754363550E-03 0.000000000E+00 7.259378761E-06 1.703623073E-05 0.000000000E+00 2.998498334E-05-4.078869599E-05 0.000000000E+00 1.177970036E-05-4.097201334E-05 0.000000000E+00 1.534714766E-05 5.440118555E-05 0.000000000E+00-7.352471895E-06 4.087795470E-05 0.000000000E+00 7.880791418E-06-3.510671237E-05 0.000000000E+00 -1.206628694E-05 5.994207669E-06 0.000000000E+00 1.056911463E-05 1.297092948E-05 0.000000000E+00 2.709976784E-05-1.269245853E-05 0.000000000E+00-6.049658706E-06 7.323584829E-06 0.000000000E+00-2.517646797E-06 9.076737265E-06 0.000000000E+00 7.324431093E-04 3.915683060E-03 0.000000000E+00-2.935880756E-06 5.548167315E-06 0.000000000E+00-1.877136820E-06-4.454810684E-06 0.000000000E+00-7.819029762E-06 -1.796328526E-05 0.000000000E+00 8.520327951E-06 1.919329726E-05 0.000000000E+00 -1.672281749E-03 4.789588454E-04 0.000000000E+00 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.010000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2426.9 ( 40.4 MIN) TOTAL WALL CLOCK TIME= 2429.3 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 687035 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 2427.4 ( 40.5 MIN) TOTAL WALL CLOCK TIME= 2429.8 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506647305 -382.0506647305 0.001833926 0.000263269 2 1 0 -382.0506662333 -0.0000015027 0.000239046 0.000036587 3 2 0 -382.0506662562 -0.0000000230 0.000005394 0.000001785 4 3 0 -382.0506662563 -0.0000000000 0.000002406 0.000000994 5 4 0 -382.0506662563 -0.0000000000 0.000001473 0.000000622 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506662563 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255418962 TOTAL ELECTRON NUMBER = 69.9994546372 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.51 TOTAL CPU TIME = 2481.9 ( 41.4 MIN) TOTAL WALL CLOCK TIME= 2484.3 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2482.1 ( 41.4 MIN) TOTAL WALL CLOCK TIME= 2484.4 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 2513.5 ( 41.9 MIN) TOTAL WALL CLOCK TIME= 2515.8 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2514.3 ( 41.9 MIN) TOTAL WALL CLOCK TIME= 2516.7 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000077 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000006 0.000002 0.002038 0.002038 $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -382.0506662563 1.422953125E-05 1.483268222E-05 5.656071154E-05-1.464561080E-05-1.433031461E-05 0.000000000E+00 1.496210499E-06-2.717297466E-05 4.003704466E-08-2.749104646E-06 1.816799536E-05-4.420251593E-04 6.725104557E-06 1.524918521E-05 1.042338129E-06 -6.404166328E-06-1.489457238E-05 2.304371102E-05 1.008409297E-05-3.924742191E-05 4.557658559E-08-1.012114422E-05 3.922695164E-05-9.367049857E-06-8.163140883E-06 3.376650823E-05 2.451119690E-05 8.155226388E-06-3.396038349E-05-3.205864463E-07 -1.070803606E-05-1.309949461E-05-9.299877179E-05 1.058677630E-05 1.310080279E-05 1.062946612E-07 5.961339294E-06-7.290545750E-06 1.405644262E-04-6.010174185E-06 7.496595628E-06 1.725383311E-08-2.580669305E-06 9.250525480E-06 1.257027136E-07 4.169293258E-06-1.152349534E-06 3.018931688E-04-2.507986049E-06 5.309938947E-06 -2.134127814E-06 2.467120323E-06-5.265788655E-06-6.122070355E-07-8.315706708E-06 -1.916712599E-05-5.746701388E-07 8.331044345E-06 1.917978608E-05 8.126353460E-08 -5.983135744E-06 2.267278016E-06 2.037722313E-03 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.658262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2514.3 ( 41.9 MIN) TOTAL WALL CLOCK TIME= 2516.7 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673050 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 2514.8 ( 41.9 MIN) TOTAL WALL CLOCK TIME= 2517.2 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506615915 -382.0506615915 0.000861121 0.000168288 2 1 0 -382.0506621849 -0.0000005935 0.000571109 0.000117818 3 2 0 -382.0506621647 0.0000000202 0.000334709 0.000166746 4 3 0 -382.0506622380 -0.0000000733 0.000033418 0.000021572 5 4 0 -382.0506622394 -0.0000000014 0.000010932 0.000007006 6 5 0 -382.0506622396 -0.0000000001 0.000002685 0.000001307 7 6 0 -382.0506622396 -0.0000000000 0.000000887 0.000000357 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506622396 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5251977787 TOTAL ELECTRON NUMBER = 69.9994582782 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.02 TOTAL CPU TIME = 2588.9 ( 43.1 MIN) TOTAL WALL CLOCK TIME= 2591.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2589.0 ( 43.1 MIN) TOTAL WALL CLOCK TIME= 2591.3 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 2620.4 ( 43.7 MIN) TOTAL WALL CLOCK TIME= 2622.7 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 2621.2 ( 43.7 MIN) TOTAL WALL CLOCK TIME= 2623.6 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000911 -0.000318 0.000000 0.000965 $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -382.0506622396 1.401129460E-05 1.115663403E-05 0.000000000E+00-1.411014282E-05-1.441248873E-05 0.000000000E+00 3.551733611E-06-4.240611977E-05 0.000000000E+00 1.440687955E-05 4.865513308E-05 0.000000000E+00-4.555305774E-05 3.045275748E-05 0.000000000E+00 9.367677392E-05 2.171058267E-04 0.000000000E+00 5.135913549E-06-3.311537379E-05 0.000000000E+00-1.077961893E-03-1.060257391E-03 0.000000000E+00-4.444183702E-05 5.867494769E-05 0.000000000E+00-5.229197537E-05-3.676552511E-04 0.000000000E+00 -1.085564903E-05-1.328126777E-05 0.000000000E+00 1.044816975E-05 1.376713398E-05 0.000000000E+00 6.808224518E-06-7.866483812E-06 0.000000000E+00-6.297171520E-06 7.346683301E-06 0.000000000E+00-7.341760099E-06 8.837883786E-06 0.000000000E+00 -1.774559871E-06-1.356946604E-05 0.000000000E+00-1.439899430E-06 3.567783946E-06 0.000000000E+00 1.090139865E-03 1.142332395E-03 0.000000000E+00-2.234355527E-06 -8.005504010E-06 0.000000000E+00 2.612344755E-05 1.867216743E-05 0.000000000E+00 9.107632383E-04-3.176730512E-04 0.000000000E+00 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.439081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2621.2 ( 43.7 MIN) TOTAL WALL CLOCK TIME= 2623.6 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673035 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 2621.7 ( 43.7 MIN) TOTAL WALL CLOCK TIME= 2624.1 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506485138 -382.0506485138 0.001145596 0.000259136 2 1 0 -382.0506488762 -0.0000003624 0.001130334 0.000286315 3 2 0 -382.0506490429 -0.0000001667 0.000506434 0.000224809 4 3 0 -382.0506492029 -0.0000001600 0.000081928 0.000050056 5 4 0 -382.0506492110 -0.0000000081 0.000014670 0.000007866 6 5 0 -382.0506492113 -0.0000000002 0.000004207 0.000002225 7 6 0 -382.0506492113 -0.0000000000 0.000001268 0.000000735 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506492113 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5246112075 TOTAL ELECTRON NUMBER = 69.9994538072 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.01 TOTAL CPU TIME = 2695.7 ( 44.9 MIN) TOTAL WALL CLOCK TIME= 2698.1 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2695.9 ( 44.9 MIN) TOTAL WALL CLOCK TIME= 2698.2 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 2727.3 ( 45.5 MIN) TOTAL WALL CLOCK TIME= 2729.6 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2728.1 ( 45.5 MIN) TOTAL WALL CLOCK TIME= 2730.5 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000077 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000503 0.001463 0.000000 0.001547 $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -382.0506492113 1.375676901E-05 1.614925936E-05 0.000000000E+00-1.485988971E-05-1.439604769E-05 0.000000000E+00 2.375908058E-06-2.636730801E-05 0.000000000E+00-2.227014128E-05 4.140678220E-05 0.000000000E+00 7.239968651E-06 2.756390340E-05 0.000000000E+00 -1.423154946E-04-1.618196114E-04 0.000000000E+00 1.794008350E-05-2.865821017E-05 0.000000000E+00-1.091292446E-03-3.568101292E-03 0.000000000E+00 3.235602132E-05 1.807290774E-05 0.000000000E+00 7.033630902E-05-1.784931766E-05 0.000000000E+00 -9.694373068E-06-1.267960861E-05 0.000000000E+00 1.070916628E-05 1.310085748E-05 0.000000000E+00 5.245824349E-06-7.807287472E-06 0.000000000E+00-6.257997308E-06 7.415950766E-06 0.000000000E+00-2.435217426E-06 9.463500162E-06 0.000000000E+00 6.748469142E-06-8.353656709E-06 0.000000000E+00-4.210989879E-06 3.320677607E-06 0.000000000E+00 1.131304910E-03 3.705828512E-03 0.000000000E+00-1.509612266E-05 -2.718692706E-05 0.000000000E+00 1.041924256E-05 3.089691624E-05 0.000000000E+00 -5.027147802E-04 1.462749037E-03 0.000000000E+00 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.010000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2728.1 ( 45.5 MIN) TOTAL WALL CLOCK TIME= 2730.5 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 690118 47 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 2728.6 ( 45.5 MIN) TOTAL WALL CLOCK TIME= 2731.0 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506647821 -382.0506647821 0.001887116 0.000298428 2 1 0 -382.0506663348 -0.0000015527 0.000232723 0.000040618 3 2 0 -382.0506663560 -0.0000000212 0.000004970 0.000002028 4 3 0 -382.0506663560 -0.0000000000 0.000004413 0.000001522 5 4 0 -382.0506663560 -0.0000000000 0.000001414 0.000000783 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 48.9 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506663560 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255419015 TOTAL ELECTRON NUMBER = 69.9994547646 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.47 TOTAL CPU TIME = 2783.1 ( 46.4 MIN) TOTAL WALL CLOCK TIME= 2785.4 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2783.2 ( 46.4 MIN) TOTAL WALL CLOCK TIME= 2785.6 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 2814.6 ( 46.9 MIN) TOTAL WALL CLOCK TIME= 2817.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2815.5 ( 46.9 MIN) TOTAL WALL CLOCK TIME= 2817.8 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000008 0.000001 0.001970 0.001970 $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -382.0506663560 1.467255006E-05 1.432546096E-05 1.266795895E-06-1.466658750E-05-1.432886016E-05 2.197962990E-07 1.517817954E-06-2.715754106E-05 1.534269644E-06-1.394538034E-06 2.711641189E-05-3.863154231E-05 6.842948495E-06 1.510414306E-05 8.793139203E-05 -7.033371194E-06-1.451426728E-05 2.454108694E-05 1.006986362E-05-3.919179892E-05 -9.133108825E-06-1.351849032E-05 3.032258024E-05-3.979694753E-04-8.300285311E-06 3.383030973E-05 7.370700768E-05 8.749734601E-06-3.365595464E-05 3.468672453E-05 -1.064602102E-05-1.310312210E-05 3.332690595E-06 1.059824373E-05 1.309398987E-05 -3.326990576E-08 6.020285321E-06-7.416780391E-06-8.954258220E-07-6.013673028E-06 7.479118786E-06 1.771869343E-07-2.577069669E-06 9.237611328E-06-2.419127283E-06 2.610560274E-06-9.202680381E-06-3.290269983E-07-2.504498820E-06 5.316222102E-06 -1.079906843E-05 5.545637046E-06 2.697633664E-06 2.822175935E-04-8.312336986E-06 -1.914979612E-05 1.429974473E-06 8.339230780E-06 1.919731940E-05-5.083447364E-05 -8.282440656E-06 1.243390996E-06 1.970240000E-03 1 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.974690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2815.5 ( 46.9 MIN) TOTAL WALL CLOCK TIME= 2817.9 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673072 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 2816.0 ( 46.9 MIN) TOTAL WALL CLOCK TIME= 2818.3 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506566262 -382.0506566262 0.000820987 0.000224160 2 1 0 -382.0506571905 -0.0000005643 0.000877099 0.000193782 3 2 0 -382.0506572319 -0.0000000414 0.000437965 0.000199036 4 3 0 -382.0506573541 -0.0000001222 0.000047143 0.000025461 5 4 0 -382.0506573568 -0.0000000027 0.000011791 0.000007093 6 5 0 -382.0506573569 -0.0000000002 0.000004249 0.000002555 7 6 0 -382.0506573570 -0.0000000000 0.000001196 0.000000717 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.4 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506573570 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5261573603 TOTAL ELECTRON NUMBER = 69.9994579758 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.01 TOTAL CPU TIME = 2890.0 ( 48.2 MIN) TOTAL WALL CLOCK TIME= 2892.3 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2890.1 ( 48.2 MIN) TOTAL WALL CLOCK TIME= 2892.5 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.37 TOTAL CPU TIME = 2921.5 ( 48.7 MIN) TOTAL WALL CLOCK TIME= 2923.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 2922.4 ( 48.7 MIN) TOTAL WALL CLOCK TIME= 2924.7 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000889 0.000283 0.000000 0.000933 $VIB IVIB= 1 IATOM= 20 ICOORD= 1 E= -382.0506573570 1.112685887E-05 1.112120390E-05 0.000000000E+00-2.408008755E-05-3.393854085E-05 0.000000000E+00 6.570030984E-07-1.500229083E-05 0.000000000E+00-4.688131142E-06 4.083538633E-05 0.000000000E+00 1.388696296E-04-1.239775163E-04 0.000000000E+00 -4.715936501E-05-4.858629737E-05 0.000000000E+00-5.360516391E-06-6.512168880E-05 0.000000000E+00-1.468808692E-04 3.259176749E-04 0.000000000E+00-7.701666658E-06 2.412056473E-05 0.000000000E+00-1.976510499E-03 1.644199493E-03 0.000000000E+00 -1.126853598E-05-1.215511488E-05 0.000000000E+00 1.187048260E-05 1.574476518E-05 0.000000000E+00 5.961786436E-06-7.628381611E-06 0.000000000E+00-2.456208955E-05 6.219585649E-06 0.000000000E+00-2.609924784E-06 9.773639505E-06 0.000000000E+00 2.621281391E-06-9.084679594E-06 0.000000000E+00 3.579886778E-06-1.496167242E-06 0.000000000E+00 2.030591157E-05-3.275967755E-06 0.000000000E+00-8.520155948E-06 -1.684409129E-05 0.000000000E+00 2.064349001E-03-1.740821577E-03 0.000000000E+00 8.886238792E-04 2.830126023E-04 0.000000000E+00 1 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.685729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2922.4 ( 48.7 MIN) TOTAL WALL CLOCK TIME= 2924.7 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673039 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 2922.9 ( 48.7 MIN) TOTAL WALL CLOCK TIME= 2925.2 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506528592 -382.0506528592 0.000951872 0.000277182 2 1 0 -382.0506533160 -0.0000004569 0.000991684 0.000223282 3 2 0 -382.0506534102 -0.0000000942 0.000470171 0.000191522 4 3 0 -382.0506535473 -0.0000001370 0.000055129 0.000023480 5 4 0 -382.0506535506 -0.0000000033 0.000011319 0.000004888 6 5 0 -382.0506535507 -0.0000000001 0.000003932 0.000001869 7 6 0 -382.0506535507 -0.0000000000 0.000001733 0.000000877 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.4 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506535507 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5247623451 TOTAL ELECTRON NUMBER = 69.9994526779 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.99 TOTAL CPU TIME = 2996.9 ( 49.9 MIN) TOTAL WALL CLOCK TIME= 2999.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 2997.0 ( 49.9 MIN) TOTAL WALL CLOCK TIME= 2999.4 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 3028.4 ( 50.5 MIN) TOTAL WALL CLOCK TIME= 3030.7 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3029.2 ( 50.5 MIN) TOTAL WALL CLOCK TIME= 3031.6 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000271 0.001544 0.000000 0.001567 $VIB IVIB= 1 IATOM= 20 ICOORD= 2 E= -382.0506535507 1.347711784E-05 1.332750250E-05 0.000000000E+00-1.285303543E-05-1.443761460E-05 0.000000000E+00 1.663023268E-05-1.591774838E-05 0.000000000E+00-3.787059682E-06 3.164352335E-05 0.000000000E+00 2.321093630E-04-1.277043556E-04 0.000000000E+00 -2.472156151E-05-1.325783066E-05 0.000000000E+00-3.096397124E-05-7.590556822E-05 0.000000000E+00-1.212217360E-04 1.278457912E-04 0.000000000E+00-1.846267880E-05 3.840529878E-05 0.000000000E+00 1.656782262E-03-2.763176517E-03 0.000000000E+00 -1.094718880E-05-1.300791802E-05 0.000000000E+00 1.091861071E-05 1.658720291E-05 0.000000000E+00 5.983708445E-06-7.714434889E-06 0.000000000E+00-1.045501233E-05 1.191130581E-05 0.000000000E+00-2.659432236E-06 1.051994358E-05 0.000000000E+00 2.840350134E-06-9.313453980E-06 0.000000000E+00 8.583453967E-06-2.687203934E-06 0.000000000E+00 1.887401281E-06 6.441810896E-06 0.000000000E+00-6.028207448E-06 -1.984881491E-05 0.000000000E+00-1.707112617E-03 2.806289081E-03 0.000000000E+00 2.706023939E-04 1.543911451E-03 0.000000000E+00 1 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.010000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3029.3 ( 50.5 MIN) TOTAL WALL CLOCK TIME= 3031.6 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 690514 47 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3029.7 ( 50.5 MIN) TOTAL WALL CLOCK TIME= 3032.1 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506648078 -382.0506648078 0.001879278 0.000374799 2 1 0 -382.0506663580 -0.0000015502 0.000233295 0.000041716 3 2 0 -382.0506663795 -0.0000000215 0.000004007 0.000002109 4 3 0 -382.0506663796 -0.0000000000 0.000003729 0.000001623 5 4 0 -382.0506663796 -0.0000000000 0.000001223 0.000000810 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506663796 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255418814 TOTAL ELECTRON NUMBER = 69.9994547252 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.54 TOTAL CPU TIME = 3084.3 ( 51.4 MIN) TOTAL WALL CLOCK TIME= 3086.7 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3084.4 ( 51.4 MIN) TOTAL WALL CLOCK TIME= 3086.9 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 3115.8 ( 51.9 MIN) TOTAL WALL CLOCK TIME= 3118.3 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3116.7 ( 51.9 MIN) TOTAL WALL CLOCK TIME= 3119.2 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000077 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000001 -0.000002 0.002011 0.002011 $VIB IVIB= 1 IATOM= 20 ICOORD= 3 E= -382.0506663796 1.465867124E-05 1.432595206E-05-1.102450513E-06-1.466373377E-05-1.433286243E-05 2.454558908E-06 1.408609335E-06-2.709767478E-05-3.875636267E-05-1.499989118E-06 2.711163412E-05 2.775600341E-07 6.872421057E-06 1.584462611E-05 2.746134133E-05 -6.784075473E-06-1.513706386E-05 8.840655332E-05 1.017061679E-05-3.920737609E-05 7.733048606E-05-1.073435823E-05 3.924261391E-05 3.689949961E-05-8.150053950E-06 3.391323346E-05-9.310369427E-06 1.417758056E-05-4.129244217E-05-4.038914598E-04 -1.062126048E-05-1.310367739E-05 9.511571454E-08 1.062370873E-05 1.311131389E-05 1.409954135E-06 6.021133793E-06-7.444781393E-06-7.220897370E-08-6.056801866E-06 7.455992329E-06 3.130724400E-06-2.585898461E-06 9.201934608E-06-6.886189989E-07 2.588507812E-06-9.236661564E-06 1.971097635E-07-2.531418218E-06 5.282183611E-06 1.475861683E-06 2.447134155E-06-5.291556034E-06-5.088051461E-05-8.315816120E-06 -1.917889883E-05-1.183395526E-05 2.975022214E-06 2.583351044E-05 2.773971752E-04 9.817218050E-07-2.339515398E-06 2.011263065E-03 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.354364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3116.7 ( 51.9 MIN) TOTAL WALL CLOCK TIME= 3119.2 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 672888 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3117.2 ( 52.0 MIN) TOTAL WALL CLOCK TIME= 3119.7 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506196254 -382.0506196254 0.001439330 0.000662775 2 1 0 -382.0506225995 -0.0000029741 0.001705955 0.000247017 3 2 0 -382.0506222390 0.0000003605 0.001148902 0.000397643 4 3 0 -382.0506229267 -0.0000006877 0.000070145 0.000029983 5 4 0 -382.0506229318 -0.0000000051 0.000025426 0.000016577 6 5 0 -382.0506229325 -0.0000000007 0.000007148 0.000004356 7 6 0 -382.0506229326 -0.0000000001 0.000002499 0.000000782 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506229326 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5248562246 TOTAL ELECTRON NUMBER = 69.9994609226 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.07 TOTAL CPU TIME = 3191.3 ( 53.2 MIN) TOTAL WALL CLOCK TIME= 3193.9 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3191.4 ( 53.2 MIN) TOTAL WALL CLOCK TIME= 3194.0 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 3222.8 ( 53.7 MIN) TOTAL WALL CLOCK TIME= 3225.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 3223.7 ( 53.7 MIN) TOTAL WALL CLOCK TIME= 3226.3 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.006627 -0.001115 0.000000 0.006721 $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -382.0506229326 1.245715295E-05 1.929755920E-05 0.000000000E+00-8.963821331E-03 9.885937604E-04 0.000000000E+00 3.899657680E-03-2.531194226E-03 0.000000000E+00 8.602101543E-06 2.252438089E-05 0.000000000E+00 4.873537941E-04-1.984874429E-04 0.000000000E+00 -2.508632091E-05-2.419344845E-05 0.000000000E+00-1.904019461E-05 3.122267265E-05 0.000000000E+00 7.476113847E-06 2.479755291E-05 0.000000000E+00 2.364540193E-05 4.256468843E-05 0.000000000E+00-3.208232524E-05-9.778558807E-05 0.000000000E+00 -1.098094560E-05-1.357133863E-05 0.000000000E+00 3.865888753E-03 1.059036518E-03 0.000000000E+00 5.939740905E-06-6.555508348E-06 0.000000000E+00 8.083002433E-04 5.875344190E-04 0.000000000E+00-8.455841232E-05 1.048782276E-04 0.000000000E+00 3.245316424E-06-9.133588071E-06 0.000000000E+00-1.859925163E-06 6.309893586E-06 0.000000000E+00 1.928954684E-06-5.138469830E-06 0.000000000E+00-4.809636554E-06 -1.793686688E-05 0.000000000E+00 1.774383850E-05 1.723680411E-05 0.000000000E+00 6.627295853E-03-1.115453303E-03 0.000000000E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.675865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3223.7 ( 53.7 MIN) TOTAL WALL CLOCK TIME= 3226.3 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673066 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 3224.1 ( 53.7 MIN) TOTAL WALL CLOCK TIME= 3226.8 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506208324 -382.0506208324 0.001626235 0.000570155 2 1 0 -382.0506241925 -0.0000033602 0.001288542 0.000191615 3 2 0 -382.0506239369 0.0000002556 0.000929691 0.000332375 4 3 0 -382.0506243916 -0.0000004548 0.000065432 0.000028318 5 4 0 -382.0506243971 -0.0000000054 0.000021759 0.000012970 6 5 0 -382.0506243976 -0.0000000005 0.000005337 0.000004848 7 6 0 -382.0506243977 -0.0000000001 0.000002539 0.000000797 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506243977 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5260799254 TOTAL ELECTRON NUMBER = 69.9994623694 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.11 TOTAL CPU TIME = 3298.3 ( 55.0 MIN) TOTAL WALL CLOCK TIME= 3301.0 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3298.4 ( 55.0 MIN) TOTAL WALL CLOCK TIME= 3301.1 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 3329.8 ( 55.5 MIN) TOTAL WALL CLOCK TIME= 3332.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3330.7 ( 55.5 MIN) TOTAL WALL CLOCK TIME= 3333.4 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001449 0.000898 0.000000 0.001704 $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -382.0506243977 1.961841804E-05 1.136059543E-05 0.000000000E+00 1.104250081E-03-8.667011704E-03 0.000000000E+00-2.351620874E-03 3.673174848E-03 0.000000000E+00-1.310777911E-05 2.662061139E-05 0.000000000E+00-1.222768684E-04-1.578718649E-04 0.000000000E+00 1.248895505E-05-1.594258754E-05 0.000000000E+00 8.080552662E-05-4.912003670E-05 0.000000000E+00-3.969278385E-05 4.538246532E-05 0.000000000E+00-2.308871860E-05 1.405427761E-05 0.000000000E+00 5.972742665E-05 1.553939370E-05 0.000000000E+00 -1.113482336E-05-1.382097135E-05 0.000000000E+00 1.004897651E-03 1.014991180E-03 0.000000000E+00 5.931889133E-06-6.897059763E-06 0.000000000E+00 5.709241957E-04 3.953027050E-03 0.000000000E+00-3.272007951E-04 1.662942833E-04 0.000000000E+00 3.002470401E-06-9.219485829E-06 0.000000000E+00 2.965936154E-07 3.566581719E-06 0.000000000E+00 2.938150405E-06-5.260339248E-06 0.000000000E+00-5.409704715E-06 -1.849271792E-05 0.000000000E+00 2.865098938E-05 1.962548082E-05 0.000000000E+00 1.448697826E-03 8.979083970E-04 0.000000000E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 -0.010000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3330.7 ( 55.5 MIN) TOTAL WALL CLOCK TIME= 3333.4 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 734673 49 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.47 TOTAL CPU TIME = 3331.1 ( 55.5 MIN) TOTAL WALL CLOCK TIME= 3333.9 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506530604 -382.0506530604 0.004596298 0.001232975 2 1 0 -382.0506619827 -0.0000089224 0.000378071 0.000127898 3 2 0 -382.0506620731 -0.0000000903 0.000029245 0.000010007 4 3 0 -382.0506620738 -0.0000000007 0.000020168 0.000005282 5 4 0 -382.0506620738 -0.0000000001 0.000008612 0.000003766 6 5 0 -382.0506620739 -0.0000000001 0.000000649 0.000000329 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.8 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506620739 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255369524 TOTAL ELECTRON NUMBER = 69.9994546886 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.36 TOTAL CPU TIME = 3395.5 ( 56.6 MIN) TOTAL WALL CLOCK TIME= 3398.4 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3395.6 ( 56.6 MIN) TOTAL WALL CLOCK TIME= 3398.5 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 3427.1 ( 57.1 MIN) TOTAL WALL CLOCK TIME= 3430.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3427.9 ( 57.1 MIN) TOTAL WALL CLOCK TIME= 3430.8 SECONDS, CPU UTILIZATION IS 99.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000103 -0.000023 0.005196 0.005197 $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -382.0506620739 1.470890079E-05 1.431693957E-05-1.344585688E-07-1.226755472E-05-1.609591338E-05 -1.138417990E-03 5.223870131E-06-3.166365049E-05 5.248695139E-04-1.359730718E-06 2.707964959E-05-9.200283964E-07 7.456672327E-06 1.565695224E-05-5.475631770E-05 -6.812233316E-06-1.504643347E-05 3.851052847E-07 9.834117088E-06-3.911063196E-05 -1.436543750E-05-1.007769169E-05 3.914186646E-05 4.530076811E-06-8.189398806E-06 3.388316866E-05 1.048203015E-06 7.946697164E-06-3.421324709E-05-4.083454462E-06 -1.063717005E-05-1.310751634E-05 1.141612157E-07 3.579280679E-06 1.155061657E-05 3.534423369E-04 6.017480287E-06-7.432431425E-06 1.785189267E-08-5.432474833E-06 1.447978365E-05 3.876446784E-04-2.670295074E-06 9.685567736E-06-5.655021562E-05 2.590957734E-06-9.193789456E-06 0.000000000E+00-2.505407620E-06 5.338686937E-06 -1.191789484E-06 2.507262788E-06-5.254711059E-06-2.885488041E-07-8.315132424E-06 -1.916105956E-05 1.112467127E-06 8.401850275E-06 1.914615281E-05-2.461315367E-06 1.025040587E-04-2.301822091E-05 5.196378107E-03 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.441208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3427.9 ( 57.1 MIN) TOTAL WALL CLOCK TIME= 3430.8 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673225 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3428.4 ( 57.1 MIN) TOTAL WALL CLOCK TIME= 3431.3 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506210680 -382.0506210680 0.002840475 0.000808733 2 1 0 -382.0506284804 -0.0000074124 0.001528689 0.000417805 3 2 0 -382.0506280079 0.0000004725 0.001096818 0.000526288 4 3 0 -382.0506290601 -0.0000010522 0.000151893 0.000069373 5 4 0 -382.0506290819 -0.0000000218 0.000037559 0.000013331 6 5 0 -382.0506290827 -0.0000000009 0.000014310 0.000006891 7 6 0 -382.0506290829 -0.0000000002 0.000005633 0.000001712 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506290829 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5252943786 TOTAL ELECTRON NUMBER = 69.9994421342 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.10 TOTAL CPU TIME = 3502.5 ( 58.4 MIN) TOTAL WALL CLOCK TIME= 3505.5 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3502.7 ( 58.4 MIN) TOTAL WALL CLOCK TIME= 3505.7 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 3534.1 ( 58.9 MIN) TOTAL WALL CLOCK TIME= 3537.1 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3534.9 ( 58.9 MIN) TOTAL WALL CLOCK TIME= 3538.0 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000923 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.004954 -0.000456 0.000000 0.004975 $VIB IVIB= 2 IATOM= 4 ICOORD= 1 E= -382.0506290829 3.910775257E-03-2.264634831E-03 0.000000000E+00-4.512983532E-06-2.661189578E-05 0.000000000E+00-3.187588695E-05-1.828067204E-05 0.000000000E+00-7.741272251E-03 1.388571434E-03 0.000000000E+00 6.833006796E-05 1.874397806E-05 0.000000000E+00 2.398557580E-03 2.659201829E-04 0.000000000E+00-9.243966954E-05-2.221885093E-05 0.000000000E+00 4.420583640E-04-2.723233198E-05 0.000000000E+00 2.455405282E-04 2.471973546E-04 0.000000000E+00-6.110194648E-05-9.638192129E-05 0.000000000E+00 1.456875521E-04-2.966042319E-04 0.000000000E+00 1.120538587E-05 1.313913398E-05 0.000000000E+00-1.065261462E-04 7.170810227E-05 0.000000000E+00-6.267664717E-06 6.270279691E-06 0.000000000E+00-2.736391131E-06 8.743867622E-06 0.000000000E+00 8.385129677E-04 7.245983147E-04 0.000000000E+00-4.420349132E-06 4.342911686E-06 0.000000000E+00-1.369323460E-05 1.562245179E-05 0.000000000E+00-7.303431616E-06 -3.419395682E-05 0.000000000E+00 1.148225260E-05 2.130068052E-05 0.000000000E+00 -4.954069636E-03-4.557380836E-04 0.000000000E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 0.998571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3534.9 ( 58.9 MIN) TOTAL WALL CLOCK TIME= 3538.0 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673091 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3535.4 ( 58.9 MIN) TOTAL WALL CLOCK TIME= 3538.5 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506198216 -382.0506198216 0.001662362 0.000694940 2 1 0 -382.0506236493 -0.0000038277 0.002047508 0.000280602 3 2 0 -382.0506231736 0.0000004757 0.001304965 0.000447417 4 3 0 -382.0506240914 -0.0000009178 0.000080975 0.000029836 5 4 0 -382.0506240967 -0.0000000053 0.000021427 0.000012171 6 5 0 -382.0506240975 -0.0000000008 0.000006167 0.000002685 7 6 0 -382.0506240975 -0.0000000000 0.000002385 0.000001257 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506240975 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5261100527 TOTAL ELECTRON NUMBER = 69.9994463220 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.10 TOTAL CPU TIME = 3609.5 ( 60.2 MIN) TOTAL WALL CLOCK TIME= 3612.7 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3609.7 ( 60.2 MIN) TOTAL WALL CLOCK TIME= 3612.8 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 3641.0 ( 60.7 MIN) TOTAL WALL CLOCK TIME= 3644.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3641.9 ( 60.7 MIN) TOTAL WALL CLOCK TIME= 3645.1 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000923 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.008593 0.000050 0.000000 0.008593 $VIB IVIB= 2 IATOM= 4 ICOORD= 2 E= -382.0506240975 -2.561995589E-03 3.714210406E-03 0.000000000E+00-1.925235843E-05-1.466689011E-05 0.000000000E+00 1.066797533E-05-2.560610926E-05 0.000000000E+00 1.464053814E-03 -8.729284844E-03 0.000000000E+00-8.667984795E-06 1.755590713E-05 0.000000000E+00 5.541679042E-04 1.218237781E-03 0.000000000E+00 1.897281834E-05 2.474093451E-05 0.000000000E+00-3.274934862E-04-2.600467283E-05 0.000000000E+00 3.290365177E-04 2.215498845E-05 0.000000000E+00-7.843758252E-07 1.531931087E-05 0.000000000E+00 1.140638417E-04-1.119405563E-04 0.000000000E+00 1.153264551E-05 1.357847971E-05 0.000000000E+00-2.916826469E-04 1.281367598E-04 0.000000000E+00-5.770410942E-06 5.586712037E-06 0.000000000E+00-3.945417443E-06 8.777632455E-06 0.000000000E+00 7.485066911E-04 3.770039895E-03 0.000000000E+00 1.296918043E-05 4.435323094E-06 0.000000000E+00-1.875474975E-05-1.968655363E-05 0.000000000E+00-2.008439269E-05 -2.998911239E-05 0.000000000E+00-5.539976270E-06 1.440460828E-05 0.000000000E+00 -8.593062243E-03 5.005015109E-05 0.000000000E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 -0.010000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3641.9 ( 60.7 MIN) TOTAL WALL CLOCK TIME= 3645.1 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 754780 51 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3642.4 ( 60.7 MIN) TOTAL WALL CLOCK TIME= 3645.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506502702 -382.0506502702 0.004492248 0.001265500 2 1 0 -382.0506607539 -0.0000104837 0.000331544 0.000129270 3 2 0 -382.0506608616 -0.0000001077 0.000031217 0.000010091 4 3 0 -382.0506608623 -0.0000000006 0.000027644 0.000006928 5 4 0 -382.0506608625 -0.0000000002 0.000008428 0.000003259 6 5 0 -382.0506608625 -0.0000000000 0.000001196 0.000000597 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.8 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506608625 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255372404 TOTAL ELECTRON NUMBER = 69.9994546989 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.34 TOTAL CPU TIME = 3706.8 ( 61.8 MIN) TOTAL WALL CLOCK TIME= 3710.1 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3706.9 ( 61.8 MIN) TOTAL WALL CLOCK TIME= 3710.2 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 3738.3 ( 62.3 MIN) TOTAL WALL CLOCK TIME= 3741.6 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3739.1 ( 62.3 MIN) TOTAL WALL CLOCK TIME= 3742.5 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000923 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000056 -0.000022 0.001999 0.002000 $VIB IVIB= 2 IATOM= 4 ICOORD= 3 E= -382.0506608625 2.045395844E-05 9.467730970E-06 5.248728145E-04-1.463981609E-05-1.431854900E-05 -8.728361212E-07 1.411778577E-06-2.715345607E-05 1.002838697E-05-5.542019715E-06 2.464473782E-05-1.380740687E-03 6.857568318E-06 1.529434575E-05 9.795235581E-06 -9.252803284E-06-1.504846628E-05 6.345836154E-04 1.004939424E-05-3.914892686E-05 -6.914638720E-05-1.004570792E-05 3.910555818E-05-3.990048889E-05-7.945918825E-06 3.389332843E-05-2.815081906E-05 8.115145454E-06-3.403242828E-05-7.404411507E-05 -1.109924583E-05-1.314407305E-05-5.633832509E-05 1.062140516E-05 1.310249919E-05 6.649599967E-08 5.868052977E-06-6.920345998E-06-4.711597603E-05-6.015657273E-06 7.455053084E-06-5.655959143E-07-2.578475593E-06 9.233483116E-06 6.948262849E-08 3.633903578E-06-2.483701527E-06 4.418888433E-04-2.481702186E-06 5.325443962E-06 -1.586351009E-06 2.505277535E-06-5.288305405E-06 3.868283580E-05-8.279759343E-06 -1.913487402E-05 3.874259689E-05 8.364621785E-06 1.915094601E-05-2.687255994E-07 5.573331091E-05-2.156102703E-05 1.999302198E-03 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.667491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3739.2 ( 62.3 MIN) TOTAL WALL CLOCK TIME= 3742.5 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673149 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3739.7 ( 62.3 MIN) TOTAL WALL CLOCK TIME= 3743.0 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506239433 -382.0506239433 0.002653129 0.000624927 2 1 0 -382.0506318682 -0.0000079249 0.001943636 0.000391370 3 2 0 -382.0506314620 0.0000004062 0.001280209 0.000491292 4 3 0 -382.0506326492 -0.0000011872 0.000162221 0.000070845 5 4 0 -382.0506326663 -0.0000000171 0.000038845 0.000027133 6 5 0 -382.0506326680 -0.0000000017 0.000008571 0.000006823 7 6 0 -382.0506326682 -0.0000000002 0.000003962 0.000001802 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506326682 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5259258819 TOTAL ELECTRON NUMBER = 69.9994597075 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.10 TOTAL CPU TIME = 3813.8 ( 63.6 MIN) TOTAL WALL CLOCK TIME= 3817.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3813.9 ( 63.6 MIN) TOTAL WALL CLOCK TIME= 3817.4 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 3845.3 ( 64.1 MIN) TOTAL WALL CLOCK TIME= 3848.8 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 3846.1 ( 64.1 MIN) TOTAL WALL CLOCK TIME= 3849.6 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000923 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.004795 0.000015 0.000000 0.004795 $VIB IVIB= 2 IATOM= 6 ICOORD= 1 E= -382.0506326682 4.933316068E-04-1.130173527E-04 0.000000000E+00-3.282378737E-05 4.600041958E-06 0.000000000E+00 6.170284270E-05-4.262631313E-05 0.000000000E+00 2.334319927E-03 5.810749299E-04 0.000000000E+00-9.503966390E-05-1.419923676E-04 0.000000000E+00 -7.006885676E-03-2.968652255E-05 0.000000000E+00 1.741540953E-04 3.387086024E-04 0.000000000E+00 2.085556418E-03-1.356852787E-03 0.000000000E+00 1.525283873E-03 1.009974439E-03 0.000000000E+00 5.566146701E-04-1.434882595E-04 0.000000000E+00 -1.038386189E-05-2.513094640E-05 0.000000000E+00 9.417699872E-06 1.339921094E-05 0.000000000E+00-1.105053485E-05 6.913441881E-06 0.000000000E+00-5.713788352E-06 8.374378352E-06 0.000000000E+00-4.088173283E-06 8.528497074E-06 0.000000000E+00 6.475473702E-05-4.646702478E-05 0.000000000E+00 5.032340905E-05 4.894523711E-06 0.000000000E+00-9.832136709E-05 1.306698978E-04 0.000000000E+00-1.398979533E-04 -2.449084001E-04 0.000000000E+00 4.874552803E-05 3.703201120E-05 0.000000000E+00 -4.795057497E-03 1.511776548E-05 0.000000000E+00 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.432481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3846.2 ( 64.1 MIN) TOTAL WALL CLOCK TIME= 3849.6 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673068 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3846.7 ( 64.1 MIN) TOTAL WALL CLOCK TIME= 3850.1 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506204544 -382.0506204544 0.002766095 0.001036918 2 1 0 -382.0506302040 -0.0000097495 0.001808175 0.000484320 3 2 0 -382.0506300664 0.0000001376 0.000989608 0.000535577 4 3 0 -382.0506312602 -0.0000011938 0.000187802 0.000065691 5 4 0 -382.0506312780 -0.0000000178 0.000071762 0.000028551 6 5 0 -382.0506312818 -0.0000000038 0.000016809 0.000009812 7 6 0 -382.0506312822 -0.0000000004 0.000002167 0.000001383 8 7 0 -382.0506312822 -0.0000000000 0.000001348 0.000000604 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506312822 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5256162694 TOTAL ELECTRON NUMBER = 69.9994650381 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.89 TOTAL CPU TIME = 3930.5 ( 65.5 MIN) TOTAL WALL CLOCK TIME= 3934.1 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3930.7 ( 65.5 MIN) TOTAL WALL CLOCK TIME= 3934.3 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 3962.1 ( 66.0 MIN) TOTAL WALL CLOCK TIME= 3965.7 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.87 TOTAL CPU TIME = 3962.9 ( 66.0 MIN) TOTAL WALL CLOCK TIME= 3966.6 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000923 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001878 0.003803 0.000000 0.004241 $VIB IVIB= 2 IATOM= 6 ICOORD= 2 E= -382.0506312822 -1.994787194E-04-1.598926300E-04 0.000000000E+00-2.391004558E-05-1.514320885E-05 0.000000000E+00 4.743350792E-06-2.494086588E-05 0.000000000E+00 2.719968659E-04 1.265253311E-03 0.000000000E+00-1.507710679E-04 8.551338253E-04 0.000000000E+00 -9.194549738E-05-7.281274605E-03 0.000000000E+00 1.100769522E-03-2.509352581E-04 0.000000000E+00-5.168044145E-04 2.660981505E-03 0.000000000E+00 1.771400728E-04 3.267783340E-03 0.000000000E+00-7.953739429E-04-6.459275375E-04 0.000000000E+00 -3.846491210E-05 2.040101892E-05 0.000000000E+00 9.036922474E-06 1.246587502E-05 0.000000000E+00 2.062960592E-05-1.243499864E-05 0.000000000E+00-5.995490389E-06 8.228456924E-06 0.000000000E+00-3.335405957E-06 7.342308387E-06 0.000000000E+00 3.154254424E-04 1.546010037E-05 0.000000000E+00-1.742103367E-05-6.938702975E-06 0.000000000E+00-2.286943772E-04 1.403769690E-04 0.000000000E+00 1.306493173E-04 1.266264538E-04 0.000000000E+00 4.180380722E-05 1.743464183E-05 0.000000000E+00 1.877954013E-03 3.803006787E-03 0.000000000E+00 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 -0.010000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3963.0 ( 66.0 MIN) TOTAL WALL CLOCK TIME= 3966.6 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 779527 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 3963.4 ( 66.1 MIN) TOTAL WALL CLOCK TIME= 3967.1 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506478189 -382.0506478189 0.002973551 0.001029621 2 1 0 -382.0506597597 -0.0000119409 0.000227209 0.000113064 3 2 0 -382.0506598785 -0.0000001188 0.000024572 0.000007473 4 3 0 -382.0506598791 -0.0000000006 0.000017864 0.000005542 5 4 0 -382.0506598792 -0.0000000001 0.000006550 0.000003264 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506598792 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255375739 TOTAL ELECTRON NUMBER = 69.9994547609 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.57 TOTAL CPU TIME = 4018.0 ( 67.0 MIN) TOTAL WALL CLOCK TIME= 4021.7 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4018.1 ( 67.0 MIN) TOTAL WALL CLOCK TIME= 4021.9 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 4049.5 ( 67.5 MIN) TOTAL WALL CLOCK TIME= 4053.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4050.4 ( 67.5 MIN) TOTAL WALL CLOCK TIME= 4054.2 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000073 -0.000004 -0.000698 0.000702 $VIB IVIB= 2 IATOM= 6 ICOORD= 3 E= -382.0506598792 1.429749533E-05 1.444819123E-05-5.488580100E-05-1.468820207E-05-1.436751466E-05 5.016023629E-07 1.177754054E-06-2.704609735E-05 1.002299272E-05 1.094920530E-06 2.775838542E-05 6.343489463E-04 7.010530061E-06 1.524555904E-05 8.924728194E-05 -5.143400448E-06-1.488447463E-05-1.577474550E-03 1.029568126E-05-3.879954152E-05 -7.020765455E-05-1.266169434E-05 4.280780566E-05 6.667883496E-04-9.649617912E-06 2.951336791E-05 6.723195821E-04 8.493106252E-06-3.436790110E-05-7.056940083E-05 -1.063033686E-05-1.302488476E-05-1.295491877E-04 1.065473208E-05 1.310941405E-05 -1.298725912E-06 5.988292023E-06-7.511348918E-06 8.248910353E-05-6.014888881E-06 7.439150715E-06 6.645774019E-07-2.579601842E-06 9.165314386E-06-5.329433896E-07 2.445331915E-06-9.474261265E-06-2.354135802E-05-2.455585156E-06 5.264504110E-06 -8.744591070E-05 2.461768657E-06-5.753421031E-06-2.501595512E-05-8.470736763E-06 -1.874957128E-05-2.713356807E-05 8.374452110E-06 1.922732400E-05-8.872738054E-05 -7.345121684E-05-3.979708523E-06-6.980205164E-04 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.916026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4050.4 ( 67.5 MIN) TOTAL WALL CLOCK TIME= 4054.2 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673124 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 4050.9 ( 67.5 MIN) TOTAL WALL CLOCK TIME= 4054.7 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506198887 -382.0506198887 0.002721274 0.000868008 2 1 0 -382.0506288124 -0.0000089236 0.001765568 0.000374892 3 2 0 -382.0506287125 0.0000000999 0.001015155 0.000536265 4 3 0 -382.0506296537 -0.0000009412 0.000136928 0.000068337 5 4 0 -382.0506296708 -0.0000000172 0.000049517 0.000023377 6 5 0 -382.0506296739 -0.0000000031 0.000019779 0.000009554 7 6 0 -382.0506296743 -0.0000000004 0.000003383 0.000002185 8 7 0 -382.0506296743 -0.0000000000 0.000001180 0.000000540 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506296743 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5257826848 TOTAL ELECTRON NUMBER = 69.9994555583 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.90 TOTAL CPU TIME = 4134.8 ( 68.9 MIN) TOTAL WALL CLOCK TIME= 4138.7 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4134.9 ( 68.9 MIN) TOTAL WALL CLOCK TIME= 4138.8 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 4166.3 ( 69.4 MIN) TOTAL WALL CLOCK TIME= 4170.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4167.2 ( 69.5 MIN) TOTAL WALL CLOCK TIME= 4171.1 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000923 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.004735 -0.002057 0.000000 0.005163 $VIB IVIB= 2 IATOM= 8 ICOORD= 1 E= -382.0506296743 -1.426974876E-05 8.503973729E-05 0.000000000E+00 2.912803344E-06-4.387343564E-05 0.000000000E+00-1.008136426E-04-1.838568781E-05 0.000000000E+00 4.446335910E-04 -2.893480214E-04 0.000000000E+00 1.732276354E-04 1.105475371E-03 0.000000000E+00 2.064853140E-03-5.264620490E-04 0.000000000E+00 7.762095848E-04-3.116040051E-04 0.000000000E+00-7.636800757E-03-5.369256198E-04 0.000000000E+00-7.621388295E-04 -4.962698736E-04 0.000000000E+00 3.847002738E-03-1.790798821E-04 0.000000000E+00 -6.702659351E-06-2.249669355E-05 0.000000000E+00 1.046874786E-05 1.341712110E-05 0.000000000E+00 5.811783696E-06-6.106255811E-06 0.000000000E+00-7.664176806E-06 7.951432197E-06 0.000000000E+00-5.305525504E-06 7.675821811E-06 0.000000000E+00 -1.734961725E-05-3.471276826E-05 0.000000000E+00 2.348316772E-06-2.609944762E-06 0.000000000E+00 1.070819295E-03 1.095413908E-03 0.000000000E+00 6.910933496E-06 2.167744574E-05 0.000000000E+00 1.458463878E-04 1.312233995E-04 0.000000000E+00 4.735417488E-03-2.057171357E-03 0.000000000E+00 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.472234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4167.2 ( 69.5 MIN) TOTAL WALL CLOCK TIME= 4171.1 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673137 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 4167.7 ( 69.5 MIN) TOTAL WALL CLOCK TIME= 4171.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506221726 -382.0506221726 0.001324431 0.000514461 2 1 0 -382.0506268727 -0.0000047001 0.001315972 0.000239504 3 2 0 -382.0506267294 0.0000001433 0.000819856 0.000343490 4 3 0 -382.0506272352 -0.0000005058 0.000081786 0.000044810 5 4 0 -382.0506272424 -0.0000000072 0.000037386 0.000021384 6 5 0 -382.0506272437 -0.0000000013 0.000010927 0.000005425 7 6 0 -382.0506272438 -0.0000000001 0.000003595 0.000001847 8 7 0 -382.0506272438 -0.0000000000 0.000000988 0.000000450 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.3 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506272438 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5261977021 TOTAL ELECTRON NUMBER = 69.9994575072 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.91 TOTAL CPU TIME = 4251.6 ( 70.9 MIN) TOTAL WALL CLOCK TIME= 4255.6 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4251.8 ( 70.9 MIN) TOTAL WALL CLOCK TIME= 4255.8 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 4283.1 ( 71.4 MIN) TOTAL WALL CLOCK TIME= 4287.2 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4284.0 ( 71.4 MIN) TOTAL WALL CLOCK TIME= 4288.1 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000923 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001929 -0.000766 0.000000 0.002076 $VIB IVIB= 2 IATOM= 8 ICOORD= 2 E= -382.0506272438 8.518848986E-05 4.070371391E-06 0.000000000E+00-2.908849702E-05-7.805143680E-06 0.000000000E+00 1.869594092E-05 3.715563818E-05 0.000000000E+00-6.697466586E-05 -3.816037007E-05 0.000000000E+00 3.838967636E-04-1.976734538E-04 0.000000000E+00 -1.407328350E-03 2.649937207E-03 0.000000000E+00-2.626125157E-04 5.233573520E-05 0.000000000E+00-5.020817437E-04-8.130874739E-03 0.000000000E+00 4.475155642E-05 6.333599099E-04 0.000000000E+00 8.745541614E-04 1.481292817E-03 0.000000000E+00 -5.661898730E-06-2.140386551E-05 0.000000000E+00 1.291742473E-05 1.136480824E-05 0.000000000E+00 6.471043890E-06-6.533646984E-06 0.000000000E+00-3.476630114E-06 3.877200423E-06 0.000000000E+00 1.436178330E-05 1.108773431E-05 0.000000000E+00 2.491737148E-05-2.467947247E-05 0.000000000E+00-8.825935494E-06-5.279104996E-06 0.000000000E+00 1.079552322E-03 3.600066530E-03 0.000000000E+00 1.732259764E-05 1.786856660E-05 0.000000000E+00-2.765792184E-04-7.000672113E-05 0.000000000E+00 -1.929146371E-03-7.656896929E-04 0.000000000E+00 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 -0.010000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4284.0 ( 71.4 MIN) TOTAL WALL CLOCK TIME= 4288.1 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 778726 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 4284.5 ( 71.4 MIN) TOTAL WALL CLOCK TIME= 4288.6 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506500956 -382.0506500956 0.003324322 0.001312137 2 1 0 -382.0506606100 -0.0000105144 0.000270233 0.000121992 3 2 0 -382.0506607113 -0.0000001012 0.000023261 0.000008788 4 3 0 -382.0506607117 -0.0000000005 0.000013423 0.000004529 5 4 0 -382.0506607117 -0.0000000000 0.000005422 0.000003868 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506607117 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255373447 TOTAL ELECTRON NUMBER = 69.9994547559 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.56 TOTAL CPU TIME = 4339.1 ( 72.3 MIN) TOTAL WALL CLOCK TIME= 4343.2 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4339.2 ( 72.3 MIN) TOTAL WALL CLOCK TIME= 4343.4 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 4370.6 ( 72.8 MIN) TOTAL WALL CLOCK TIME= 4374.8 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4371.5 ( 72.9 MIN) TOTAL WALL CLOCK TIME= 4375.6 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000009 -0.000042 0.002307 0.002307 $VIB IVIB= 2 IATOM= 8 ICOORD= 3 E= -382.0506607117 1.442407997E-05 1.450339211E-05-1.445507385E-05-1.469600309E-05-1.425745066E-05 4.619924244E-06 1.339929419E-06-2.697726075E-05-6.903407467E-05-1.550055393E-06 2.715488259E-05-4.001812261E-05 7.413290892E-06 1.508108233E-05-7.046992153E-05 -3.880213046E-06-1.788209909E-05 6.670551559E-04 9.968776071E-06-3.914436913E-05 7.075450127E-05-1.111619465E-05 3.518513857E-05-1.411015528E-03-8.408647555E-06 3.433326008E-05-6.510568351E-05 3.500707352E-06-3.410732762E-05 6.241928729E-04 -1.056905296E-05-1.309135468E-05-4.218319170E-07 1.068080965E-05 1.310999516E-05 3.523856513E-06 6.025832715E-06-7.500251403E-06-3.038619523E-07-6.019247692E-06 7.380514212E-06-1.530364295E-06-2.563992203E-06 9.138601208E-06 2.568656772E-07 2.583867287E-06-9.349439179E-06 9.058231269E-06-2.539096442E-06 5.256146261E-06 9.284106009E-06 5.012232321E-06 1.303290980E-06 3.978031554E-04-8.264946829E-06 -1.909256201E-05-7.721859430E-05 8.657924183E-06 1.895581103E-05-3.697561228E-05 8.742330858E-06-4.206195212E-05 2.307077800E-03 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.699600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4371.5 ( 72.9 MIN) TOTAL WALL CLOCK TIME= 4375.7 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 672984 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 4372.0 ( 72.9 MIN) TOTAL WALL CLOCK TIME= 4376.2 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506205016 -382.0506205016 0.002294437 0.000725333 2 1 0 -382.0506278002 -0.0000072986 0.001809818 0.000382159 3 2 0 -382.0506276618 0.0000001384 0.001072811 0.000568095 4 3 0 -382.0506284700 -0.0000008081 0.000105247 0.000072118 5 4 0 -382.0506284857 -0.0000000157 0.000044636 0.000029087 6 5 0 -382.0506284885 -0.0000000028 0.000012919 0.000005954 7 6 0 -382.0506284887 -0.0000000002 0.000001984 0.000001263 8 7 0 -382.0506284887 -0.0000000000 0.000000962 0.000000337 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.2 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506284887 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5251047418 TOTAL ELECTRON NUMBER = 69.9994592348 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.80 TOTAL CPU TIME = 4455.8 ( 74.3 MIN) TOTAL WALL CLOCK TIME= 4460.0 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4455.9 ( 74.3 MIN) TOTAL WALL CLOCK TIME= 4460.1 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 4487.3 ( 74.8 MIN) TOTAL WALL CLOCK TIME= 4491.5 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 4488.1 ( 74.8 MIN) TOTAL WALL CLOCK TIME= 4492.4 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.002917 0.002514 0.000000 0.003851 $VIB IVIB= 2 IATOM= 10 ICOORD= 1 E= -382.0506284887 4.634322109E-05 5.710078380E-07 0.000000000E+00-5.438023774E-05 3.627465299E-05 0.000000000E+00 2.540599697E-04 3.097971750E-04 0.000000000E+00-6.948372286E-05 1.882771797E-05 0.000000000E+00 1.540401582E-03 1.833672415E-04 0.000000000E+00 5.364791452E-04-8.167676939E-04 0.000000000E+00-7.423887847E-04 1.381481112E-05 0.000000000E+00 3.698498535E-03 8.966785355E-04 0.000000000E+00 4.998154085E-04 4.598239177E-04 0.000000000E+00-7.851061928E-03 6.740079157E-04 0.000000000E+00 -8.600224243E-06-1.231440441E-05 0.000000000E+00 5.893728214E-06 1.321042939E-05 0.000000000E+00 5.891599440E-06-6.841303088E-06 0.000000000E+00 5.814513051E-06 1.691830952E-05 0.000000000E+00 5.129138276E-05 7.594866780E-06 0.000000000E+00 4.722082159E-07-8.068431213E-06 0.000000000E+00 3.440256296E-05-3.544662986E-05 0.000000000E+00 6.233935492E-05-6.787963558E-05 0.000000000E+00-8.365651407E-06 -8.486320625E-06 0.000000000E+00 1.992577338E-03-1.675082162E-03 0.000000000E+00 2.917274156E-03 2.514463689E-03 0.000000000E+00 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.045212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4488.2 ( 74.8 MIN) TOTAL WALL CLOCK TIME= 4492.4 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673104 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 4488.7 ( 74.8 MIN) TOTAL WALL CLOCK TIME= 4492.9 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506214223 -382.0506214223 0.001957758 0.000507012 2 1 0 -382.0506277311 -0.0000063088 0.001577043 0.000233290 3 2 0 -382.0506275947 0.0000001363 0.000954783 0.000369886 4 3 0 -382.0506282515 -0.0000006568 0.000095140 0.000064243 5 4 0 -382.0506282642 -0.0000000127 0.000047493 0.000023140 6 5 0 -382.0506282661 -0.0000000018 0.000016236 0.000008781 7 6 0 -382.0506282664 -0.0000000003 0.000003927 0.000001941 8 7 0 -382.0506282664 -0.0000000000 0.000001222 0.000000520 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.2 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506282664 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5260919938 TOTAL ELECTRON NUMBER = 69.9994609491 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 83.81 TOTAL CPU TIME = 4572.5 ( 76.2 MIN) TOTAL WALL CLOCK TIME= 4576.8 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4572.6 ( 76.2 MIN) TOTAL WALL CLOCK TIME= 4577.0 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 4604.0 ( 76.7 MIN) TOTAL WALL CLOCK TIME= 4608.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 4604.8 ( 76.7 MIN) TOTAL WALL CLOCK TIME= 4609.2 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000923 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.002794 0.001006 0.000000 0.002969 $VIB IVIB= 2 IATOM= 10 ICOORD= 2 E= -382.0506282664 2.340437351E-05-4.567601136E-06 0.000000000E+00-7.892575406E-05 3.456336112E-05 0.000000000E+00 2.140242437E-04-3.936819437E-05 0.000000000E+00-6.357078346E-05 7.703639387E-05 0.000000000E+00 1.000759245E-03 3.247520044E-03 0.000000000E+00 -1.146460839E-04-6.278946598E-04 0.000000000E+00-5.221056207E-04 5.604884048E-04 0.000000000E+00-1.628811154E-04 1.560053637E-03 0.000000000E+00 4.193718184E-04 3.508838724E-04 0.000000000E+00 6.358878486E-04-7.880575541E-03 0.000000000E+00 -1.482320770E-05-9.435196196E-06 0.000000000E+00 8.482052174E-06 1.759817155E-05 0.000000000E+00 7.614514357E-06-4.950299027E-06 0.000000000E+00-1.954574638E-05 1.812957977E-06 0.000000000E+00-2.031323470E-05 1.705608726E-06 0.000000000E+00 9.081340495E-07-7.435128666E-06 0.000000000E+00-2.699315468E-05 2.119003527E-05 0.000000000E+00 3.360612931E-04-2.235960938E-05 0.000000000E+00 1.763007370E-06 -2.348356785E-05 0.000000000E+00-1.624471829E-03 2.747217311E-03 0.000000000E+00 2.793846243E-03 1.005621738E-03 0.000000000E+00 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 -0.010000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4604.9 ( 76.7 MIN) TOTAL WALL CLOCK TIME= 4609.2 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 779299 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 4605.4 ( 76.8 MIN) TOTAL WALL CLOCK TIME= 4609.7 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506501563 -382.0506501563 0.003328957 0.001067780 2 1 0 -382.0506606104 -0.0000104541 0.000268721 0.000111717 3 2 0 -382.0506607106 -0.0000001002 0.000023427 0.000007726 4 3 0 -382.0506607110 -0.0000000005 0.000014052 0.000003625 5 4 0 -382.0506607111 -0.0000000000 0.000006039 0.000002879 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506607111 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255373331 TOTAL ELECTRON NUMBER = 69.9994548035 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.53 TOTAL CPU TIME = 4659.9 ( 77.7 MIN) TOTAL WALL CLOCK TIME= 4664.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4660.0 ( 77.7 MIN) TOTAL WALL CLOCK TIME= 4664.4 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 4691.4 ( 78.2 MIN) TOTAL WALL CLOCK TIME= 4695.8 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4692.3 ( 78.2 MIN) TOTAL WALL CLOCK TIME= 4696.6 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000923 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000003 -0.000022 0.002112 0.002112 $VIB IVIB= 2 IATOM= 10 ICOORD= 3 E= -382.0506607111 1.470153751E-05 1.427750443E-05 1.029767587E-06-1.455385262E-05-1.440307278E-05 -4.058036800E-06 1.336076489E-06-2.679067512E-05-2.814123987E-05-1.356341578E-06 2.717355920E-05-7.404797591E-05 5.082955124E-06 1.156037906E-05 6.721534454E-04 -7.223061144E-06-1.544001804E-05-7.042652905E-05 1.017875404E-05-3.878540137E-05 -6.519580770E-05-5.763845948E-06 4.066500197E-05 6.242873590E-04-8.100212429E-06 3.394019650E-05 6.557654770E-05 1.033718826E-05-3.750826780E-05-1.411012387E-03 -1.067652925E-05-1.310318167E-05 8.996751368E-06 1.068212671E-05 1.312756453E-05 4.375808448E-06 6.010899461E-06-7.418586684E-06-2.655647664E-06-6.059391812E-06 7.393018664E-06-1.460126713E-06-2.483792731E-06 9.271666265E-06-2.446422265E-05 2.586769777E-06-9.164670397E-06 2.765709184E-07-2.583042812E-06 5.353623914E-06 -7.377575765E-05 2.258936024E-06-5.549787687E-06-3.461691913E-05-8.280117748E-06 -1.920747208E-05 9.265611234E-06 3.904944677E-06 2.460861908E-05 4.038927882E-04 2.519506300E-06-2.242076222E-05 2.111971789E-03 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.336426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4692.3 ( 78.2 MIN) TOTAL WALL CLOCK TIME= 4696.7 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673013 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 4692.8 ( 78.2 MIN) TOTAL WALL CLOCK TIME= 4697.1 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506477680 -382.0506477680 0.001353334 0.000337065 2 1 0 -382.0506479435 -0.0000001755 0.001518434 0.000302189 3 2 0 -382.0506481431 -0.0000001996 0.000709515 0.000250473 4 3 0 -382.0506484000 -0.0000002569 0.000054644 0.000030179 5 4 0 -382.0506484049 -0.0000000049 0.000018761 0.000012900 6 5 0 -382.0506484054 -0.0000000005 0.000003262 0.000002403 7 6 0 -382.0506484054 -0.0000000000 0.000002321 0.000000827 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506484054 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5245839530 TOTAL ELECTRON NUMBER = 69.9994536368 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.01 TOTAL CPU TIME = 4766.8 ( 79.4 MIN) TOTAL WALL CLOCK TIME= 4771.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4766.9 ( 79.4 MIN) TOTAL WALL CLOCK TIME= 4771.3 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.37 TOTAL CPU TIME = 4798.3 ( 80.0 MIN) TOTAL WALL CLOCK TIME= 4802.7 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4799.2 ( 80.0 MIN) TOTAL WALL CLOCK TIME= 4803.5 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000077 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.002864 0.001101 0.000000 0.003068 $VIB IVIB= 2 IATOM= 12 ICOORD= 1 E= -382.0506484054 1.433449912E-05 1.389489536E-05 0.000000000E+00 3.738781629E-03 9.622176936E-04 0.000000000E+00 1.592499250E-04 9.734642203E-05 0.000000000E+00-8.386768283E-07 2.813497061E-05 0.000000000E+00 6.990906711E-06-1.236971787E-05 0.000000000E+00 -7.970400872E-06-1.658632915E-05 0.000000000E+00 1.403626153E-05-3.428742011E-05 0.000000000E+00-1.034249782E-05 4.153423350E-05 0.000000000E+00-6.141569346E-06 2.956531737E-05 0.000000000E+00 3.482113378E-06-3.607998971E-05 0.000000000E+00 -1.045805709E-05-1.287615159E-05 0.000000000E+00-3.866128926E-03-9.863710904E-04 0.000000000E+00 5.983401444E-06-7.672154330E-06 0.000000000E+00-2.394880183E-05 -6.690883768E-05 0.000000000E+00-1.927334427E-05 1.057999503E-05 0.000000000E+00 2.458154895E-06-9.150925536E-06 0.000000000E+00-2.267732012E-06 4.353284745E-06 0.000000000E+00 2.635901954E-06-5.370110526E-06 0.000000000E+00-7.667429874E-06 -1.880121424E-05 0.000000000E+00 7.084643503E-06 1.884712891E-05 0.000000000E+00 -2.863589841E-03 1.101043269E-03 0.000000000E+00 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.072634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4799.2 ( 80.0 MIN) TOTAL WALL CLOCK TIME= 4803.6 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673061 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 4799.7 ( 80.0 MIN) TOTAL WALL CLOCK TIME= 4804.0 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506627362 -382.0506627362 0.000975876 0.000200868 2 1 0 -382.0506633432 -0.0000006069 0.000679638 0.000088801 3 2 0 -382.0506632877 0.0000000555 0.000403636 0.000148219 4 3 0 -382.0506633845 -0.0000000968 0.000020521 0.000008681 5 4 0 -382.0506633848 -0.0000000003 0.000010722 0.000006645 6 5 0 -382.0506633849 -0.0000000001 0.000002381 0.000001720 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.7 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506633849 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5253055286 TOTAL ELECTRON NUMBER = 69.9994531260 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.23 TOTAL CPU TIME = 4863.9 ( 81.1 MIN) TOTAL WALL CLOCK TIME= 4868.3 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4864.1 ( 81.1 MIN) TOTAL WALL CLOCK TIME= 4868.4 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 4895.4 ( 81.6 MIN) TOTAL WALL CLOCK TIME= 4899.8 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4896.3 ( 81.6 MIN) TOTAL WALL CLOCK TIME= 4900.7 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000077 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001450 -0.000669 0.000000 0.001596 $VIB IVIB= 2 IATOM= 12 ICOORD= 2 E= -382.0506633849 1.414991746E-05 1.407600787E-05 0.000000000E+00 1.011892787E-03 9.977097066E-04 0.000000000E+00-2.836849108E-04-1.265656925E-04 0.000000000E+00-1.058508725E-06 2.786174553E-05 0.000000000E+00-5.952642845E-06 4.863791068E-05 0.000000000E+00 -6.025023647E-06-1.556915039E-05 0.000000000E+00 9.106270994E-07-4.727605196E-05 0.000000000E+00-9.900940980E-06 3.713001582E-05 0.000000000E+00-8.582465139E-06 3.651520872E-05 0.000000000E+00 9.531652917E-06-2.846234740E-05 0.000000000E+00 -1.039146353E-05-1.286191413E-05 0.000000000E+00-1.007527014E-03-9.208415517E-04 0.000000000E+00 6.059917146E-06-7.756870395E-06 0.000000000E+00 2.945279156E-04 2.043019683E-05 0.000000000E+00-2.117639858E-06-9.791898523E-06 0.000000000E+00 2.348402277E-06-9.288057890E-06 0.000000000E+00-2.487264130E-06 4.898193657E-06 0.000000000E+00 1.937078959E-06-5.340396914E-06 0.000000000E+00-9.429986188E-06 -1.949964017E-05 0.000000000E+00 5.799560574E-06 1.599458624E-05 0.000000000E+00 -1.449732649E-03-6.685088950E-04 0.000000000E+00 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 -0.010000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4896.3 ( 81.6 MIN) TOTAL WALL CLOCK TIME= 4900.7 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 681691 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 4896.8 ( 81.6 MIN) TOTAL WALL CLOCK TIME= 4901.2 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506648197 -382.0506648197 0.001999963 0.000298774 2 1 0 -382.0506665007 -0.0000016809 0.000256603 0.000033355 3 2 0 -382.0506665260 -0.0000000254 0.000006176 0.000001628 4 3 0 -382.0506665261 -0.0000000000 0.000005828 0.000001822 5 4 0 -382.0506665261 -0.0000000000 0.000002177 0.000000766 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 48.9 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506665261 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255418132 TOTAL ELECTRON NUMBER = 69.9994547035 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.50 TOTAL CPU TIME = 4951.3 ( 82.5 MIN) TOTAL WALL CLOCK TIME= 4955.7 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4951.4 ( 82.5 MIN) TOTAL WALL CLOCK TIME= 4955.8 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.37 TOTAL CPU TIME = 4982.8 ( 83.0 MIN) TOTAL WALL CLOCK TIME= 4987.2 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 4983.7 ( 83.1 MIN) TOTAL WALL CLOCK TIME= 4988.0 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000010 0.000004 -0.002395 0.002395 $VIB IVIB= 2 IATOM= 12 ICOORD= 3 E= -382.0506665261 1.464391682E-05 1.434482612E-05 1.598072016E-07-5.146703432E-06-1.216321316E-05 3.533817719E-04 6.342306325E-07-2.670835146E-05-5.631244821E-05-1.477374985E-06 2.711494541E-05 5.797011332E-08 6.745114840E-06 1.529473398E-05-1.293507856E-04 -6.712642963E-06-1.501393517E-05-1.505859861E-06 9.960636886E-06-3.919521118E-05 -3.193944833E-07-1.001752591E-05 3.915633669E-05 3.416903464E-06-8.121506559E-06 3.388192004E-05 9.007510900E-06 8.115364694E-06-3.403498860E-05 4.367066048E-06 -1.060832269E-05-1.309956952E-05-2.446618280E-07 2.159281096E-06 1.055445971E-05 -2.480556586E-04 6.020942335E-06-7.459606670E-06 1.945807884E-07-6.164381691E-06 7.247476541E-06-2.288657668E-05-2.605780338E-06 9.302839437E-06 9.287373955E-05 2.583889961E-06-9.244095934E-06 1.449343848E-08-2.508453563E-06 5.291002638E-06 -3.301889899E-06 2.481175524E-06-5.272790468E-06 0.000000000E+00-8.302031707E-06 -1.918834842E-05-1.113305109E-07 8.320171052E-06 1.919157002E-05-1.389223115E-06 9.611412789E-06 4.102093622E-06-2.394569800E-03 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.023798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4983.7 ( 83.1 MIN) TOTAL WALL CLOCK TIME= 4988.1 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673029 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 4984.2 ( 83.1 MIN) TOTAL WALL CLOCK TIME= 4988.5 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506634321 -382.0506634321 0.001026353 0.000183348 2 1 0 -382.0506641076 -0.0000006755 0.000441477 0.000055244 3 2 0 -382.0506640818 0.0000000258 0.000265506 0.000099331 4 3 0 -382.0506641256 -0.0000000439 0.000015848 0.000004115 5 4 0 -382.0506641257 -0.0000000001 0.000007679 0.000003915 6 5 0 -382.0506641259 -0.0000000001 0.000001156 0.000000555 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.8 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506641259 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5256496437 TOTAL ELECTRON NUMBER = 69.9994544196 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.35 TOTAL CPU TIME = 5048.5 ( 84.1 MIN) TOTAL WALL CLOCK TIME= 5053.0 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5048.6 ( 84.1 MIN) TOTAL WALL CLOCK TIME= 5053.1 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 5080.1 ( 84.7 MIN) TOTAL WALL CLOCK TIME= 5084.6 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5080.9 ( 84.7 MIN) TOTAL WALL CLOCK TIME= 5085.4 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000077 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000424 0.000535 0.000000 0.000683 $VIB IVIB= 2 IATOM= 14 ICOORD= 1 E= -382.0506641259 1.465463155E-05 1.421394936E-05 0.000000000E+00 7.916670205E-04 5.675235775E-04 0.000000000E+00-1.108942287E-04-3.232605225E-04 0.000000000E+00-1.453657093E-06 2.733179083E-05 0.000000000E+00-1.055177509E-05 3.015838647E-05 0.000000000E+00 -6.359643664E-06-1.511470374E-05 0.000000000E+00 9.943139177E-06-3.870296010E-05 0.000000000E+00-1.193600194E-05 4.165255616E-05 0.000000000E+00-8.745525484E-06 3.502788243E-05 0.000000000E+00 2.014698611E-05-4.688589309E-05 0.000000000E+00 -1.071953744E-05-1.315717472E-05 0.000000000E+00-7.630082181E-06 3.163027071E-04 0.000000000E+00 6.015232431E-06-7.421968381E-06 0.000000000E+00-7.295332492E-04 -5.720910229E-04 0.000000000E+00 3.470821974E-05-1.165229124E-05 0.000000000E+00 2.654971468E-06-9.207141922E-06 0.000000000E+00-3.374546077E-06 6.107926080E-06 0.000000000E+00 2.893904196E-06-5.006827156E-06 0.000000000E+00-8.346954056E-06 -1.921159555E-05 0.000000000E+00 2.686109574E-05 2.339332536E-05 0.000000000E+00 -4.244126988E-04 5.346745961E-04 0.000000000E+00 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.721038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5080.9 ( 84.7 MIN) TOTAL WALL CLOCK TIME= 5085.5 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673066 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 5081.4 ( 84.7 MIN) TOTAL WALL CLOCK TIME= 5085.9 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506463658 -382.0506463658 0.001421425 0.000319758 2 1 0 -382.0506465524 -0.0000001867 0.001594201 0.000315065 3 2 0 -382.0506467830 -0.0000002306 0.000724881 0.000255928 4 3 0 -382.0506470554 -0.0000002724 0.000059775 0.000031669 5 4 0 -382.0506470610 -0.0000000056 0.000019982 0.000013690 6 5 0 -382.0506470616 -0.0000000006 0.000003507 0.000002355 7 6 0 -382.0506470616 -0.0000000000 0.000002346 0.000000799 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.6 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506470616 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5265309133 TOTAL ELECTRON NUMBER = 69.9994510238 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.13 TOTAL CPU TIME = 5155.5 ( 85.9 MIN) TOTAL WALL CLOCK TIME= 5160.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5155.7 ( 85.9 MIN) TOTAL WALL CLOCK TIME= 5160.3 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 5187.1 ( 86.5 MIN) TOTAL WALL CLOCK TIME= 5191.8 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5188.0 ( 86.5 MIN) TOTAL WALL CLOCK TIME= 5192.6 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000077 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.003986 -0.000981 0.000000 0.004105 $VIB IVIB= 2 IATOM= 14 ICOORD= 2 E= -382.0506470616 1.561205825E-05 1.517523343E-05 0.000000000E+00 5.701597900E-04 4.045620852E-03 0.000000000E+00 8.038292784E-05 1.063158816E-04 0.000000000E+00-2.353572247E-06 2.535554874E-05 0.000000000E+00 2.099490280E-05 9.988868183E-06 0.000000000E+00 -5.518984990E-06-1.416738414E-05 0.000000000E+00 1.174143984E-05-3.812048318E-05 0.000000000E+00-9.788777821E-06 3.533909500E-05 0.000000000E+00-8.546169903E-06 3.564377737E-05 0.000000000E+00 1.858448412E-05-3.880939437E-05 0.000000000E+00 -1.088213078E-05-1.330204125E-05 0.000000000E+00-6.448157261E-05 2.602559704E-05 0.000000000E+00 6.081094491E-06-6.832359215E-06 0.000000000E+00-6.021587313E-04 -4.190008996E-03 0.000000000E+00-2.471847960E-05 1.477503663E-05 0.000000000E+00 2.797591772E-06-9.128000590E-06 0.000000000E+00-2.191737084E-06 5.682939957E-06 0.000000000E+00 2.684534044E-06-5.277907220E-06 0.000000000E+00-8.189639716E-06 -1.911291533E-05 0.000000000E+00 9.790972863E-06 1.483665170E-05 0.000000000E+00 3.985952979E-03-9.805114577E-04 0.000000000E+00 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 -0.010000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5188.0 ( 86.5 MIN) TOTAL WALL CLOCK TIME= 5192.7 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 685075 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 5188.4 ( 86.5 MIN) TOTAL WALL CLOCK TIME= 5193.2 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506648450 -382.0506648450 0.001969564 0.000311799 2 1 0 -382.0506664843 -0.0000016393 0.000254596 0.000036295 3 2 0 -382.0506665092 -0.0000000249 0.000006639 0.000001928 4 3 0 -382.0506665093 -0.0000000000 0.000006181 0.000002005 5 4 0 -382.0506665093 -0.0000000000 0.000002214 0.000000785 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506665093 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255417962 TOTAL ELECTRON NUMBER = 69.9994546760 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.54 TOTAL CPU TIME = 5243.0 ( 87.4 MIN) TOTAL WALL CLOCK TIME= 5247.8 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5243.1 ( 87.4 MIN) TOTAL WALL CLOCK TIME= 5247.9 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 5274.5 ( 87.9 MIN) TOTAL WALL CLOCK TIME= 5279.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 5275.4 ( 87.9 MIN) TOTAL WALL CLOCK TIME= 5280.2 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000002 -0.002502 0.002502 $VIB IVIB= 2 IATOM= 14 ICOORD= 3 E= -382.0506665093 1.464776787E-05 1.433926942E-05 0.000000000E+00-1.561546054E-05-2.409086851E-05 3.876491932E-04 7.965481615E-07-2.653975517E-05-4.707940929E-05-1.469321598E-06 2.712266198E-05-5.790570919E-07 6.811042990E-06 1.528341475E-05 8.236694138E-05 -6.710044323E-06-1.500296789E-05 7.885645497E-07 9.968930036E-06-3.920201985E-05 -3.538304067E-07-1.003199608E-05 3.917701055E-05-1.483841599E-06-8.135105295E-06 3.386326235E-05-2.650190694E-06 8.114233266E-06-3.405159070E-05-1.470303692E-06 -1.060822938E-05-1.309994526E-05 1.779783775E-07 1.081432392E-05 1.332117647E-05 -2.286943465E-05 6.019700367E-06-7.463705002E-06-2.217938459E-07-4.568096585E-06 1.615189252E-05-2.513552024E-04-2.639171126E-06 9.394225154E-06-1.405634458E-04 2.583201448E-06-9.243369516E-06-1.832527966E-08-2.507838637E-06 5.296507624E-06 8.247589405E-07 2.482351188E-06-5.274415329E-06-1.077596344E-07-8.297574720E-06 -1.919224045E-05 0.000000000E+00 8.344739044E-06 1.921145684E-05-3.069885540E-06 2.775724942E-07-1.836262118E-06-2.502244916E-03 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.902846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5275.4 ( 87.9 MIN) TOTAL WALL CLOCK TIME= 5280.3 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673092 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 5275.9 ( 87.9 MIN) TOTAL WALL CLOCK TIME= 5280.8 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506628611 -382.0506628611 0.000938237 0.000176646 2 1 0 -382.0506634750 -0.0000006138 0.000389352 0.000052942 3 2 0 -382.0506634526 0.0000000223 0.000247952 0.000097718 4 3 0 -382.0506634911 -0.0000000385 0.000015587 0.000006140 5 4 0 -382.0506634914 -0.0000000003 0.000008305 0.000003797 6 5 0 -382.0506634914 -0.0000000000 0.000002106 0.000001673 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 58.7 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506634914 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5257775697 TOTAL ELECTRON NUMBER = 69.9994642421 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 64.32 TOTAL CPU TIME = 5340.2 ( 89.0 MIN) TOTAL WALL CLOCK TIME= 5345.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5340.4 ( 89.0 MIN) TOTAL WALL CLOCK TIME= 5345.3 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 5371.8 ( 89.5 MIN) TOTAL WALL CLOCK TIME= 5376.8 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5372.6 ( 89.5 MIN) TOTAL WALL CLOCK TIME= 5377.6 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000765 -0.000484 0.000000 0.000905 $VIB IVIB= 2 IATOM= 16 ICOORD= 1 E= -382.0506634914 -6.695930816E-05-3.088489544E-04 0.000000000E+00-1.390785106E-05-1.375653372E-05 0.000000000E+00 1.210521661E-06-2.830955103E-05 0.000000000E+00 8.284323437E-04 7.846588253E-04 0.000000000E+00 5.132429859E-06 1.466488019E-05 0.000000000E+00 5.652583137E-05 2.997470064E-04 0.000000000E+00 7.247789838E-06-2.207826912E-05 0.000000000E+00-2.988474776E-05 6.132676303E-05 0.000000000E+00 4.516768362E-05 1.572993026E-05 0.000000000E+00 6.494964440E-06-3.536537251E-05 0.000000000E+00 -2.747371314E-05-1.264488051E-05 0.000000000E+00 1.048349043E-05 1.328375799E-05 0.000000000E+00 4.329452620E-05-2.983803475E-05 0.000000000E+00-5.863032838E-06 7.992103060E-06 0.000000000E+00-2.719796800E-06 9.493710283E-06 0.000000000E+00 -8.664209327E-04-7.514541631E-04 0.000000000E+00 2.028837420E-06 5.217745695E-06 0.000000000E+00 7.115732381E-06-9.534829045E-06 0.000000000E+00-8.453840144E-06 -1.937370054E-05 0.000000000E+00 8.549071750E-06 1.908956646E-05 0.000000000E+00 7.649960234E-04-4.837994966E-04 0.000000000E+00 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.026421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5372.6 ( 89.5 MIN) TOTAL WALL CLOCK TIME= 5377.6 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673083 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 5373.1 ( 89.6 MIN) TOTAL WALL CLOCK TIME= 5378.1 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506468075 -382.0506468075 0.001175212 0.000271940 2 1 0 -382.0506471407 -0.0000003332 0.001305591 0.000283449 3 2 0 -382.0506472581 -0.0000001174 0.000735483 0.000258965 4 3 0 -382.0506475114 -0.0000002533 0.000071670 0.000032750 5 4 0 -382.0506475205 -0.0000000090 0.000016112 0.000011605 6 5 0 -382.0506475208 -0.0000000003 0.000003907 0.000004029 7 6 0 -382.0506475208 -0.0000000000 0.000002473 0.000000795 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.6 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506475208 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5265176436 TOTAL ELECTRON NUMBER = 69.9994553918 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.14 TOTAL CPU TIME = 5447.3 ( 90.8 MIN) TOTAL WALL CLOCK TIME= 5452.4 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5447.4 ( 90.8 MIN) TOTAL WALL CLOCK TIME= 5452.5 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 5478.8 ( 91.3 MIN) TOTAL WALL CLOCK TIME= 5484.0 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5479.6 ( 91.3 MIN) TOTAL WALL CLOCK TIME= 5484.8 SECONDS, CPU UTILIZATION IS 99.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001648 -0.000545 0.000000 0.001736 $VIB IVIB= 2 IATOM= 16 ICOORD= 2 E= -382.0506475208 1.104356341E-04 1.692204474E-04 0.000000000E+00-1.452546307E-05-1.400939517E-05 0.000000000E+00 1.244577162E-06-2.737554821E-05 0.000000000E+00 7.438057257E-04 3.914247045E-03 0.000000000E+00 6.282377898E-06 1.353684644E-05 0.000000000E+00 -4.415156083E-05 9.307607574E-06 0.000000000E+00 8.432960254E-06-3.763380558E-05 0.000000000E+00-3.552974224E-05 2.390318307E-05 0.000000000E+00-9.280510409E-06 2.689402018E-05 0.000000000E+00 8.513967439E-06-3.272236856E-05 0.000000000E+00 -9.303678930E-06-3.239096170E-05 0.000000000E+00 1.068504097E-05 1.324016478E-05 0.000000000E+00-1.505766969E-05-1.964595417E-06 0.000000000E+00-5.976447876E-06 7.574021844E-06 0.000000000E+00-2.648126949E-06 9.348638132E-06 0.000000000E+00 -7.568716447E-04-4.038820244E-03 0.000000000E+00-2.133028757E-06 5.023640397E-06 0.000000000E+00 6.725713944E-06-6.106835954E-06 0.000000000E+00-8.794599968E-06 -2.039354398E-05 0.000000000E+00 8.146475956E-06 1.912168432E-05 0.000000000E+00 1.647985541E-03-5.449816634E-04 0.000000000E+00 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 -0.010000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5479.7 ( 91.3 MIN) TOTAL WALL CLOCK TIME= 5484.9 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 687035 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 5480.1 ( 91.3 MIN) TOTAL WALL CLOCK TIME= 5485.3 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506647305 -382.0506647305 0.001833926 0.000263269 2 1 0 -382.0506662333 -0.0000015027 0.000239046 0.000036587 3 2 0 -382.0506662562 -0.0000000230 0.000005394 0.000001785 4 3 0 -382.0506662563 -0.0000000000 0.000002406 0.000000994 5 4 0 -382.0506662563 -0.0000000000 0.000001473 0.000000622 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506662563 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255418962 TOTAL ELECTRON NUMBER = 69.9994546372 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.56 TOTAL CPU TIME = 5534.7 ( 92.2 MIN) TOTAL WALL CLOCK TIME= 5540.0 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5534.8 ( 92.2 MIN) TOTAL WALL CLOCK TIME= 5540.1 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 5566.2 ( 92.8 MIN) TOTAL WALL CLOCK TIME= 5571.6 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5567.1 ( 92.8 MIN) TOTAL WALL CLOCK TIME= 5572.4 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000077 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000006 0.000002 -0.002038 0.002038 $VIB IVIB= 2 IATOM= 16 ICOORD= 3 E= -382.0506662563 1.422953120E-05 1.483268221E-05-5.656071154E-05-1.464561077E-05-1.433031461E-05 0.000000000E+00 1.496210501E-06-2.717297466E-05-4.003704449E-08-2.749104653E-06 1.816799535E-05 4.420251593E-04 6.725104537E-06 1.524918518E-05-1.042338129E-06 -6.404166314E-06-1.489457237E-05-2.304371102E-05 1.008409298E-05-3.924742188E-05 -4.557658537E-08-1.012114420E-05 3.922695166E-05 9.367049856E-06-8.163140876E-06 3.376650825E-05-2.451119690E-05 8.155226407E-06-3.396038347E-05 3.205864463E-07 -1.070803606E-05-1.309949461E-05 9.299877179E-05 1.058677630E-05 1.310080278E-05 -1.062946613E-07 5.961339293E-06-7.290545758E-06-1.405644262E-04-6.010174183E-06 7.496595632E-06-1.725383306E-08-2.580669308E-06 9.250525476E-06-1.257027137E-07 4.169293260E-06-1.152349548E-06-3.018931688E-04-2.507986055E-06 5.309938927E-06 2.134127814E-06 2.467120320E-06-5.265788646E-06 6.122070356E-07-8.315706712E-06 -1.916712600E-05 5.746701387E-07 8.331044330E-06 1.917978608E-05-8.126353450E-08 -5.983136304E-06 2.267278531E-06-2.037722313E-03 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.638262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5567.1 ( 92.8 MIN) TOTAL WALL CLOCK TIME= 5572.5 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673068 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 5567.6 ( 92.8 MIN) TOTAL WALL CLOCK TIME= 5572.9 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506618048 -382.0506618048 0.000867768 0.000165678 2 1 0 -382.0506624033 -0.0000005985 0.000568994 0.000117233 3 2 0 -382.0506623826 0.0000000207 0.000333591 0.000167005 4 3 0 -382.0506624554 -0.0000000728 0.000033185 0.000021491 5 4 0 -382.0506624568 -0.0000000013 0.000010811 0.000006905 6 5 0 -382.0506624569 -0.0000000001 0.000002692 0.000001297 7 6 0 -382.0506624569 -0.0000000000 0.000000863 0.000000342 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.6 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506624569 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5258881907 TOTAL ELECTRON NUMBER = 69.9994511063 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.14 TOTAL CPU TIME = 5641.8 ( 94.0 MIN) TOTAL WALL CLOCK TIME= 5647.2 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5641.9 ( 94.0 MIN) TOTAL WALL CLOCK TIME= 5647.3 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 5673.3 ( 94.6 MIN) TOTAL WALL CLOCK TIME= 5678.8 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5674.1 ( 94.6 MIN) TOTAL WALL CLOCK TIME= 5679.7 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000917 0.000323 0.000000 0.000972 $VIB IVIB= 2 IATOM= 18 ICOORD= 1 E= -382.0506624569 1.530784802E-05 1.743122552E-05 0.000000000E+00-1.525577946E-05-1.421377643E-05 0.000000000E+00-6.607589993E-07-1.184334339E-05 0.000000000E+00-1.747593982E-05 6.306400125E-06 0.000000000E+00 5.937975430E-05 3.067238119E-07 0.000000000E+00 -1.072807340E-04-2.470993044E-04 0.000000000E+00 1.514326482E-05-4.542741916E-05 0.000000000E+00 1.047797226E-03 1.139937033E-03 0.000000000E+00 2.818223158E-05 8.901493815E-06 0.000000000E+00 7.026989534E-05 3.026689890E-04 0.000000000E+00 -1.039484000E-05-1.289971535E-05 0.000000000E+00 1.080333345E-05 1.241463401E-05 0.000000000E+00 5.240122584E-06-7.026385550E-06 0.000000000E+00-5.732177192E-06 7.543046728E-06 0.000000000E+00 2.203473562E-06 9.582556174E-06 0.000000000E+00 7.026786840E-06-4.900701143E-06 0.000000000E+00-3.593792046E-06 6.996376210E-06 0.000000000E+00-1.077188204E-03-1.158080416E-03 0.000000000E+00-1.440265273E-05 -3.035064405E-05 0.000000000E+00-9.369057616E-06 1.975322730E-05 0.000000000E+00 -9.171687334E-04 3.225602903E-04 0.000000000E+00 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.419081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5674.2 ( 94.6 MIN) TOTAL WALL CLOCK TIME= 5679.7 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673078 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 5674.7 ( 94.6 MIN) TOTAL WALL CLOCK TIME= 5680.2 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506480508 -382.0506480508 0.001161292 0.000272128 2 1 0 -382.0506484162 -0.0000003653 0.001141295 0.000289569 3 2 0 -382.0506485878 -0.0000001717 0.000508024 0.000225740 4 3 0 -382.0506487483 -0.0000001605 0.000082428 0.000050581 5 4 0 -382.0506487566 -0.0000000083 0.000014531 0.000007764 6 5 0 -382.0506487569 -0.0000000003 0.000004257 0.000002239 7 6 0 -382.0506487569 -0.0000000000 0.000001260 0.000000731 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.6 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506487569 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5264821098 TOTAL ELECTRON NUMBER = 69.9994554522 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.16 TOTAL CPU TIME = 5748.8 ( 95.8 MIN) TOTAL WALL CLOCK TIME= 5754.4 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 5749.0 ( 95.8 MIN) TOTAL WALL CLOCK TIME= 5754.6 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.40 TOTAL CPU TIME = 5780.4 ( 96.3 MIN) TOTAL WALL CLOCK TIME= 5786.0 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5781.2 ( 96.4 MIN) TOTAL WALL CLOCK TIME= 5786.9 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000077 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000477 -0.001540 0.000000 0.001612 $VIB IVIB= 2 IATOM= 18 ICOORD= 2 E= -382.0506487569 1.570262693E-05 1.250501206E-05 0.000000000E+00-1.451872669E-05-1.420325508E-05 0.000000000E+00 5.619143621E-07-2.799196099E-05 0.000000000E+00 1.937692933E-05 1.268937450E-05 0.000000000E+00 6.163067526E-06 3.113151639E-06 0.000000000E+00 1.293241688E-04 1.329674317E-04 0.000000000E+00 2.081325755E-06-4.992236987E-05 0.000000000E+00 1.114889636E-03 3.737489316E-03 0.000000000E+00-4.867221363E-05 4.977364373E-05 0.000000000E+00-5.511160662E-05-5.148633646E-05 0.000000000E+00 -1.155953041E-05-1.356015199E-05 0.000000000E+00 1.054286998E-05 1.312478890E-05 0.000000000E+00 6.779671689E-06-7.081958960E-06 0.000000000E+00-5.764783741E-06 7.482322076E-06 0.000000000E+00-2.763221665E-06 8.966363564E-06 0.000000000E+00 -1.352935107E-06-1.011986088E-05 0.000000000E+00-8.237592404E-07 7.277816330E-06 0.000000000E+00-1.169700035E-03-3.807257829E-03 0.000000000E+00-1.548051238E-06 -1.113840178E-05 0.000000000E+00 6.392653085E-06 7.372904508E-06 0.000000000E+00 4.772888283E-04-1.539950892E-03 0.000000000E+00 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 -0.010000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5781.2 ( 96.4 MIN) TOTAL WALL CLOCK TIME= 5786.9 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 690118 47 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 5781.7 ( 96.4 MIN) TOTAL WALL CLOCK TIME= 5787.4 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506647821 -382.0506647821 0.001887116 0.000298428 2 1 0 -382.0506663348 -0.0000015527 0.000232723 0.000040618 3 2 0 -382.0506663560 -0.0000000212 0.000004970 0.000002028 4 3 0 -382.0506663560 -0.0000000000 0.000004413 0.000001522 5 4 0 -382.0506663560 -0.0000000000 0.000001414 0.000000783 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.0 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506663560 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255419015 TOTAL ELECTRON NUMBER = 69.9994547646 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.54 TOTAL CPU TIME = 5836.3 ( 97.3 MIN) TOTAL WALL CLOCK TIME= 5842.0 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 5836.4 ( 97.3 MIN) TOTAL WALL CLOCK TIME= 5842.2 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.37 TOTAL CPU TIME = 5867.8 ( 97.8 MIN) TOTAL WALL CLOCK TIME= 5873.6 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5868.6 ( 97.8 MIN) TOTAL WALL CLOCK TIME= 5874.4 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000008 0.000001 -0.001970 0.001970 $VIB IVIB= 2 IATOM= 18 ICOORD= 3 E= -382.0506663560 1.467255009E-05 1.432546096E-05-1.266795895E-06-1.466658751E-05-1.432886018E-05 -2.197962991E-07 1.517817971E-06-2.715754109E-05-1.534269643E-06-1.394538021E-06 2.711641188E-05 3.863154231E-05 6.842948481E-06 1.510414308E-05-8.793139203E-05 -7.033371186E-06-1.451426729E-05-2.454108694E-05 1.006986363E-05-3.919179897E-05 9.133108825E-06-1.351849031E-05 3.032258027E-05 3.979694753E-04-8.300285301E-06 3.383030977E-05-7.370700768E-05 8.749734584E-06-3.365595463E-05-3.468672453E-05 -1.064602102E-05-1.310312210E-05-3.332690595E-06 1.059824371E-05 1.309398987E-05 3.326990575E-08 6.020285319E-06-7.416780389E-06 8.954258221E-07-6.013673029E-06 7.479118801E-06-1.771869342E-07-2.577069671E-06 9.237611341E-06 2.419127283E-06 2.610560272E-06-9.202680385E-06 3.290269984E-07-2.504498832E-06 5.316222103E-06 1.079906843E-05 5.545637042E-06 2.697633670E-06-2.822175935E-04-8.312336991E-06 -1.914979613E-05-1.429974473E-06 8.339230762E-06 1.919731942E-05 5.083447364E-05 -8.282441054E-06 1.243390906E-06-1.970240000E-03 1 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.994690 3.675729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5868.7 ( 97.8 MIN) TOTAL WALL CLOCK TIME= 5874.4 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673035 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 5869.1 ( 97.8 MIN) TOTAL WALL CLOCK TIME= 5874.9 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506569591 -382.0506569591 0.000816722 0.000231598 2 1 0 -382.0506575169 -0.0000005579 0.000872039 0.000193141 3 2 0 -382.0506575576 -0.0000000407 0.000436671 0.000198619 4 3 0 -382.0506576795 -0.0000001218 0.000047040 0.000025321 5 4 0 -382.0506576822 -0.0000000027 0.000011872 0.000007147 6 5 0 -382.0506576823 -0.0000000001 0.000004255 0.000002530 7 6 0 -382.0506576824 -0.0000000000 0.000001210 0.000000729 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.4 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506576824 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5249314051 TOTAL ELECTRON NUMBER = 69.9994516187 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.00 TOTAL CPU TIME = 5943.1 ( 99.1 MIN) TOTAL WALL CLOCK TIME= 5948.9 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 5943.3 ( 99.1 MIN) TOTAL WALL CLOCK TIME= 5949.1 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.38 TOTAL CPU TIME = 5974.7 ( 99.6 MIN) TOTAL WALL CLOCK TIME= 5980.4 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 5975.5 ( 99.6 MIN) TOTAL WALL CLOCK TIME= 5981.3 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000077 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000879 -0.000298 0.000000 0.000928 $VIB IVIB= 2 IATOM= 20 ICOORD= 1 E= -382.0506576824 1.823250971E-05 1.751498036E-05 0.000000000E+00-5.263717151E-06 5.603414248E-06 0.000000000E+00 2.533909533E-06-3.891839131E-05 0.000000000E+00 1.779098903E-06 1.347375522E-05 0.000000000E+00-1.247750083E-04 1.531919509E-04 0.000000000E+00 3.327698354E-05 1.865195698E-05 0.000000000E+00 2.542515614E-05-1.354918129E-05 0.000000000E+00 1.245271195E-04-2.453860945E-04 0.000000000E+00-8.723446180E-06 4.340428698E-05 0.000000000E+00 1.981333920E-03-1.675975454E-03 0.000000000E+00 -9.986801402E-06-1.401354536E-05 0.000000000E+00 9.395474558E-06 1.042088444E-05 0.000000000E+00 6.083545866E-06-7.244521317E-06 0.000000000E+00 1.235029288E-05 8.742167338E-06 0.000000000E+00-2.527760141E-06 8.624885356E-06 0.000000000E+00 2.537854791E-06-9.341892833E-06 0.000000000E+00-8.548457651E-06 1.203335234E-05 0.000000000E+00-1.522610023E-05-7.291487728E-06 0.000000000E+00-8.080566353E-06 -2.149349205E-05 0.000000000E+00-2.034344008E-03 1.741552426E-03 0.000000000E+00 -8.788463192E-04-2.983668953E-04 0.000000000E+00 1 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.665729 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5975.5 ( 99.6 MIN) TOTAL WALL CLOCK TIME= 5981.3 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673074 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 5976.0 ( 99.6 MIN) TOTAL WALL CLOCK TIME= 5981.8 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506531945 -382.0506531945 0.000962337 0.000268147 2 1 0 -382.0506536572 -0.0000004627 0.001000249 0.000224835 3 2 0 -382.0506537538 -0.0000000966 0.000472009 0.000191765 4 3 0 -382.0506538914 -0.0000001376 0.000055440 0.000023492 5 4 0 -382.0506538946 -0.0000000033 0.000011211 0.000004809 6 5 0 -382.0506538948 -0.0000000002 0.000003967 0.000001873 7 6 0 -382.0506538948 -0.0000000000 0.000001737 0.000000863 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.5 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506538948 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5263283386 TOTAL ELECTRON NUMBER = 69.9994567749 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.04 TOTAL CPU TIME = 6050.1 ( 100.8 MIN) TOTAL WALL CLOCK TIME= 6055.9 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6050.2 ( 100.8 MIN) TOTAL WALL CLOCK TIME= 6056.1 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.39 TOTAL CPU TIME = 6081.6 ( 101.4 MIN) TOTAL WALL CLOCK TIME= 6087.4 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.86 TOTAL CPU TIME = 6082.5 ( 101.4 MIN) TOTAL WALL CLOCK TIME= 6088.3 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000249 -0.001583 0.000000 0.001602 $VIB IVIB= 2 IATOM= 20 ICOORD= 2 E= -382.0506538948 1.593332556E-05 1.532166444E-05 0.000000000E+00-1.660112757E-05-1.432721065E-05 0.000000000E+00-1.366376392E-05-3.824813709E-05 0.000000000E+00 9.193295878E-07 2.252660046E-05 0.000000000E+00-2.200168372E-04 1.602749234E-04 0.000000000E+00 1.138349877E-05-1.661698720E-05 0.000000000E+00 5.108879053E-05-2.304627417E-06 0.000000000E+00 1.024068486E-04-5.074940941E-05 0.000000000E+00 2.264919551E-06 2.925875256E-05 0.000000000E+00-1.691892816E-03 2.737155623E-03 0.000000000E+00 -1.029962904E-05-1.318404030E-05 0.000000000E+00 1.033732833E-05 9.616405416E-06 0.000000000E+00 6.055800662E-06-7.164163828E-06 0.000000000E+00-1.867761063E-06 3.081349453E-06 0.000000000E+00-2.546089962E-06 7.867408572E-06 0.000000000E+00 2.330343045E-06-9.118370932E-06 0.000000000E+00-1.363435878E-05 1.331769515E-05 0.000000000E+00 2.844461880E-06-1.700844323E-05 0.000000000E+00-1.058994092E-05 -1.848947460E-05 0.000000000E+00 1.775547678E-03-2.811209558E-03 0.000000000E+00 -2.491074794E-04-1.582936277E-03 0.000000000E+00 1 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 C 7.344364 -0.685865 0.000000 2 C -7.344364 0.685865 0.000000 3 C -5.451208 -1.008571 0.000000 4 C 5.451208 1.008571 0.000000 5 C -2.677491 -0.442481 0.000000 6 C 2.677491 0.442481 0.000000 7 C -0.926026 -2.482234 0.000000 8 C 0.926026 2.482234 0.000000 9 C 1.689600 -2.055212 0.000000 10 C -1.689600 2.055212 0.000000 11 H 9.326426 -0.082634 0.000000 12 H -9.326426 0.082634 0.000000 13 H 7.013798 -2.731038 0.000000 14 H -7.013798 2.731038 0.000000 15 H -5.912846 -3.036421 0.000000 16 H 5.912846 3.036421 0.000000 17 H -1.648262 -4.429081 0.000000 18 H 1.648262 4.429081 0.000000 19 H 2.984690 -3.675729 0.000000 20 H -2.984690 3.675729 -0.010000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6082.5 ( 101.4 MIN) TOTAL WALL CLOCK TIME= 6088.3 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 690514 47 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.50 TOTAL CPU TIME = 6083.0 ( 101.4 MIN) TOTAL WALL CLOCK TIME= 6088.8 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0506648078 -382.0506648078 0.001879278 0.000374799 2 1 0 -382.0506663580 -0.0000015502 0.000233295 0.000041716 3 2 0 -382.0506663795 -0.0000000215 0.000004007 0.000002109 4 3 0 -382.0506663796 -0.0000000000 0.000003729 0.000001623 5 4 0 -382.0506663796 -0.0000000000 0.000001223 0.000000810 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 48.9 SECONDS ( 9.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506663796 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255418814 TOTAL ELECTRON NUMBER = 69.9994547252 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 54.51 TOTAL CPU TIME = 6137.5 ( 102.3 MIN) TOTAL WALL CLOCK TIME= 6143.4 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6137.6 ( 102.3 MIN) TOTAL WALL CLOCK TIME= 6143.5 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 31.41 TOTAL CPU TIME = 6169.0 ( 102.8 MIN) TOTAL WALL CLOCK TIME= 6175.0 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.85 TOTAL CPU TIME = 6169.9 ( 102.8 MIN) TOTAL WALL CLOCK TIME= 6175.8 SECONDS, CPU UTILIZATION IS 99.90% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 -0.000077 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000001 -0.000002 -0.002011 0.002011 $VIB IVIB= 2 IATOM= 20 ICOORD= 3 E= -382.0506663796 1.465867124E-05 1.432595207E-05 1.102450513E-06-1.466373379E-05-1.433286242E-05 -2.454558908E-06 1.408609330E-06-2.709767481E-05 3.875636267E-05-1.499989122E-06 2.711163412E-05-2.775600340E-07 6.872421064E-06 1.584462613E-05-2.746134133E-05 -6.784075449E-06-1.513706384E-05-8.840655332E-05 1.017061676E-05-3.920737615E-05 -7.733048606E-05-1.073435823E-05 3.924261393E-05-3.689949961E-05-8.150053945E-06 3.391323346E-05 9.310369428E-06 1.417758057E-05-4.129244220E-05 4.038914598E-04 -1.062126048E-05-1.310367739E-05-9.511571444E-08 1.062370874E-05 1.311131390E-05 -1.409954135E-06 6.021133791E-06-7.444781387E-06 7.220897371E-08-6.056801865E-06 7.455992331E-06-3.130724400E-06-2.585898463E-06 9.201934631E-06 6.886189989E-07 2.588507812E-06-9.236661557E-06-1.971097636E-07-2.531418221E-06 5.282183603E-06 -1.475861683E-06 2.447134152E-06-5.291556036E-06 5.088051461E-05-8.315816118E-06 -1.917889883E-05 1.183395526E-05 2.975022216E-06 2.583351044E-05-2.773971752E-04 9.817221662E-07-2.339515750E-06-2.011263065E-03 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6169.9 ( 102.8 MIN) TOTAL WALL CLOCK TIME= 6175.8 SECONDS, CPU UTILIZATION IS 99.90% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000014750 0.000014326 0.000000000 2 C -0.000014750 -0.000014326 0.000000000 3 C 0.000001785 -0.000027037 0.000000000 4 C -0.000001785 0.000027037 0.000000000 5 C 0.000006348 0.000015132 0.000000000 6 C -0.000006348 -0.000015132 0.000000000 7 C 0.000009835 -0.000039003 0.000000000 8 C -0.000009835 0.000039003 0.000000000 9 C -0.000008319 0.000034072 0.000000000 10 C 0.000008319 -0.000034072 0.000000000 11 H -0.000010687 -0.000013076 0.000000000 12 H 0.000010687 0.000013076 0.000000000 13 H 0.000006027 -0.000007399 0.000000000 14 H -0.000006027 0.000007399 0.000000000 15 H -0.000002541 0.000009218 0.000000000 16 H 0.000002541 -0.000009218 0.000000000 17 H -0.000002394 0.000005234 0.000000000 18 H 0.000002394 -0.000005234 0.000000000 19 H -0.000008280 -0.000019316 0.000000000 20 H 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0.000014 19 H X-0.001850-0.000133 0.000000-0.000001-0.000015-0.000000 Y-0.000435 0.000433-0.000000-0.000000-0.000017 0.000000 Z 0.000000 0.000000 0.000310-0.000000 0.000000-0.000004 20 H X-0.000001-0.000015 0.000000-0.001850-0.000133-0.000000 Y-0.000000-0.000017-0.000000-0.000435 0.000433 0.000000 Z 0.000000-0.000000-0.000004-0.000000-0.000000 0.000310 15 16 H H X Y Z X Y Z 15 H X 0.087127 0.074468 0.000000 0.000012-0.000009 0.000000 Y 0.074468 0.397725-0.000000-0.000009-0.000014 0.000000 Z 0.000000-0.000000 0.030189-0.000000-0.000000 0.000013 16 H X 0.000012-0.000009-0.000000 0.087127 0.074468-0.000000 Y-0.000009-0.000014-0.000000 0.074468 0.397725 0.000000 Z 0.000000 0.000000 0.000013-0.000000 0.000000 0.030189 17 H X-0.000452-0.000432-0.000000-0.000467-0.000039 0.000000 Y 0.000409 0.000085 0.000000 0.000012 0.000026 0.000000 Z-0.000000-0.000000-0.000047-0.000000 0.000000-0.000228 18 H X-0.000467-0.000039-0.000000-0.000452-0.000432 0.000000 Y 0.000012 0.000026-0.000000 0.000409 0.000085-0.000000 Z 0.000000-0.000000-0.000228 0.000000 0.000000-0.000047 19 H X-0.000008 0.000016-0.000000 0.000004 0.000053 0.000000 Y 0.000017-0.000003-0.000000 0.000006 0.000127 0.000000 Z 0.000000 0.000000 0.000014-0.000000 0.000000-0.000063 20 H X 0.000004 0.000053-0.000000-0.000008 0.000016 0.000000 Y 0.000006 0.000127-0.000000 0.000017-0.000003 0.000000 Z 0.000000-0.000000-0.000063-0.000000-0.000000 0.000014 17 18 H H X Y Z X Y Z 17 H X 0.108366 0.115035-0.000000 0.000108-0.000170 0.000000 Y 0.115035 0.375654 0.000000-0.000170-0.000198-0.000000 Z-0.000000 0.000000 0.028222-0.000000 0.000000-0.001080 18 H X 0.000108-0.000170-0.000000 0.108366 0.115035 0.000000 Y-0.000170-0.000198 0.000000 0.115035 0.375654-0.000000 Z 0.000000-0.000000-0.001080 0.000000-0.000000 0.028222 19 H X 0.001776 0.000201-0.000000 0.000607-0.000677 0.000000 Y-0.000051 0.001174 0.000000 0.001114-0.000801 0.000000 Z-0.000000-0.000000-0.005086-0.000000-0.000000 0.000145 20 H X 0.000607-0.000677-0.000000 0.001776 0.000201 0.000000 Y 0.001114-0.000801-0.000000-0.000051 0.001174-0.000000 Z 0.000000 0.000000 0.000145 0.000000 0.000000-0.005086 19 20 H H X Y Z X Y Z 19 H X 0.204935-0.174126 0.000000-0.000022 0.000230-0.000000 Y-0.174126 0.280875 0.000000 0.000230-0.000068-0.000000 Z 0.000000 0.000000 0.027740 0.000000 0.000000-0.001183 20 H X-0.000022 0.000230 0.000000 0.204935-0.174126-0.000000 Y 0.000230-0.000068 0.000000-0.174126 0.280875-0.000000 Z-0.000000-0.000000-0.001183-0.000000-0.000000 0.027740 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX -1.236127757 0.214732233 0.000000000 D/DY -0.266972496 -0.183869004 0.000000000 D/DZ 0.000000000 0.000000000 -0.981973075 C D/DX -1.236127757 0.214732233 0.000000000 D/DY -0.266972496 -0.183869004 0.000000000 D/DZ 0.000000000 0.000000000 -0.981973075 C D/DX 0.956803958 0.089243457 0.000000000 D/DY 1.617736982 -0.021575639 0.000000000 D/DZ 0.000000000 0.000000000 -0.377813332 C D/DX 0.956803958 0.089243457 0.000000000 D/DY 1.617736982 -0.021575639 0.000000000 D/DZ 0.000000000 0.000000000 -0.377813332 C D/DX 0.894308274 -0.002918898 0.000000000 D/DY -0.349969880 -0.716417039 0.000000000 D/DZ 0.000000000 0.000000000 0.131906751 C D/DX 0.894308274 -0.002918898 0.000000000 D/DY -0.349969880 -0.716417039 0.000000000 D/DZ 0.000000000 0.000000000 0.131906751 C D/DX -0.893396698 0.394835709 0.000000000 D/DY 0.361114607 0.130781519 0.000000000 D/DZ 0.000000000 0.000000000 -0.435974487 C D/DX -0.893396698 0.394835709 0.000000000 D/DY 0.361114607 0.130781519 0.000000000 D/DZ -0.000000000 -0.000000000 -0.435974487 C D/DX -0.550155387 -0.475586170 0.000000000 D/DY -0.527048279 -0.194399251 0.000000000 D/DZ -0.000000000 0.000000000 -0.399104798 C D/DX -0.550155387 -0.475586170 0.000000000 D/DY -0.527048279 -0.194399251 0.000000000 D/DZ 0.000000000 -0.000000000 -0.399104798 H D/DX 0.553216532 -0.208314194 0.000000000 D/DY 0.271206228 0.128207738 0.000000000 D/DZ -0.000000000 -0.000000000 0.452508078 H D/DX 0.553216532 -0.208314194 0.000000000 D/DY 0.271206228 0.128207738 0.000000000 D/DZ 0.000000000 0.000000000 0.452508078 H D/DX 0.077014501 -0.099386022 0.000000000 D/DY -0.746386373 0.179004105 0.000000000 D/DZ -0.000000000 -0.000000000 0.472855725 H D/DX 0.077014501 -0.099386022 0.000000000 D/DY -0.746386373 0.179004105 0.000000000 D/DZ 0.000000000 0.000000000 0.472855725 H D/DX -0.146597022 0.092670031 0.000000000 D/DY -0.313719769 0.096748349 0.000000000 D/DZ -0.000000000 0.000000000 0.385073681 H D/DX -0.146597022 0.092670031 0.000000000 D/DY -0.313719769 0.096748349 0.000000000 D/DZ 0.000000000 -0.000000000 0.385073681 H D/DX 0.172714528 -0.060493279 0.000000000 D/DY -0.092596914 0.283714004 0.000000000 D/DZ -0.000000000 -0.000000000 0.372321373 H D/DX 0.172714528 -0.060493279 0.000000000 D/DY -0.092596914 0.283714004 0.000000000 D/DZ 0.000000000 0.000000000 0.372321373 H D/DX 0.167001718 0.054932397 0.000000000 D/DY 0.049105463 0.295444271 0.000000000 D/DZ 0.000000000 -0.000000000 0.380073608 H D/DX 0.167001718 0.054932397 0.000000000 D/DY 0.049105463 0.295444271 0.000000000 D/DZ -0.000000000 0.000000000 0.380073608 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 C 12.00000 8 C 12.00000 9 C 12.00000 10 C 12.00000 11 H 1.00782 12 H 1.00782 13 H 1.00782 14 H 1.00782 15 H 1.00782 16 H 1.00782 17 H 1.00782 18 H 1.00782 19 H 1.00782 20 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 20*AG 10*AU 20*BU 10*BG EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 11*AG 9*AU 18*BU 5*BG FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 3.98 1.01 0.06 0.03 0.97 SYMMETRY: AG BG BU BU AU REDUCED MASS: 4.48318 4.77183 6.50385 6.50374 6.50499 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X -0.01156749 -0.00000000 0.08317645 0.02775785 0.00000000 Y -0.13262693 -0.00000000 -0.02775551 0.08317229 -0.00000000 Z -0.00000000 0.14199270 0.00000000 0.00000000 0.08761998 2 C X 0.01156749 -0.00000000 0.08317645 0.02775785 0.00000000 Y 0.13262693 -0.00000000 -0.02775551 0.08317229 0.00000000 Z -0.00000000 -0.14199270 -0.00000000 -0.00000000 0.08761998 3 C X -0.01836149 -0.00000000 0.08317456 0.02775668 -0.00000000 Y 0.09924894 -0.00000000 -0.02775357 0.08317012 0.00000000 Z -0.00000000 -0.10751575 -0.00000000 -0.00000000 0.08768714 4 C X 0.01836149 -0.00000000 0.08317456 0.02775668 0.00000000 Y -0.09924894 -0.00000000 -0.02775357 0.08317012 -0.00000000 Z -0.00000000 0.10751575 0.00000000 0.00000000 0.08768714 5 C X -0.00822219 -0.00000000 0.08316838 0.02775711 0.00000000 Y 0.04956904 -0.00000000 -0.02775685 0.08316921 0.00000000 Z -0.00000000 -0.05297117 -0.00000000 -0.00000000 0.08769573 6 C X 0.00822219 -0.00000000 0.08316838 0.02775711 0.00000000 Y -0.04956904 -0.00000000 -0.02775685 0.08316921 -0.00000000 Z -0.00000000 0.05297117 -0.00000000 0.00000000 0.08769573 7 C X -0.04581122 -0.00000000 0.08316551 0.02775862 -0.00000000 Y 0.01728195 -0.00000000 -0.02775768 0.08316845 -0.00000000 Z -0.00000000 -0.02328562 -0.00000000 0.00000000 0.08770019 8 C X 0.04581122 -0.00000000 0.08316551 0.02775862 0.00000000 Y -0.01728195 -0.00000000 -0.02775768 0.08316845 -0.00000000 Z -0.00000000 0.02328562 -0.00000000 0.00000000 0.08770019 9 C X -0.03793585 -0.00000000 0.08316363 0.02775597 -0.00000000 Y -0.03144889 -0.00000000 -0.02776278 0.08316781 -0.00000000 Z -0.00000000 0.02846401 -0.00000000 0.00000000 0.08770071 10 C X 0.03793585 -0.00000000 0.08316363 0.02775597 0.00000000 Y 0.03144889 -0.00000000 -0.02776278 0.08316781 0.00000000 Z -0.00000000 -0.02846401 -0.00000000 -0.00000000 0.08770071 11 H X -0.00095460 -0.00000000 0.08317738 0.02775662 0.00000000 Y -0.16752100 -0.00000000 -0.02775501 0.08317649 -0.00000000 Z -0.00000000 0.18113808 0.00000000 0.00000000 0.08761696 12 H X 0.00095460 -0.00000000 0.08317738 0.02775662 0.00000000 Y 0.16752100 -0.00000000 -0.02775501 0.08317649 0.00000000 Z -0.00000000 -0.18113808 -0.00000000 -0.00000000 0.08761696 13 H X -0.04762554 -0.00000000 0.08317259 0.02776169 -0.00000000 Y -0.12680834 -0.00000000 -0.02775828 0.08317375 -0.00000000 Z -0.00000000 0.13304268 0.00000000 0.00000000 0.08756298 14 H X 0.04762554 -0.00000000 0.08317259 0.02776169 0.00000000 Y 0.12680834 -0.00000000 -0.02775828 0.08317375 0.00000000 Z -0.00000000 -0.13304268 -0.00000000 -0.00000000 0.08756298 15 H X -0.05401440 -0.00000000 0.08316882 0.02775462 -0.00000000 Y 0.10739300 -0.00000000 -0.02775141 0.08317213 0.00000000 Z -0.00000000 -0.11899035 -0.00000000 -0.00000000 0.08773327 16 H X 0.05401440 -0.00000000 0.08316882 0.02775462 0.00000000 Y -0.10739300 -0.00000000 -0.02775141 0.08317213 -0.00000000 Z -0.00000000 0.11899035 -0.00000000 0.00000000 0.08773327 17 H X -0.08203677 -0.00000000 0.08316759 0.02776042 -0.00000000 Y 0.03072011 -0.00000000 -0.02775715 0.08317060 0.00000000 Z -0.00000000 -0.04145948 -0.00000000 -0.00000000 0.08770147 18 H X 0.08203677 -0.00000000 0.08316759 0.02776042 0.00000000 Y -0.03072011 -0.00000000 -0.02775715 0.08317060 -0.00000000 Z -0.00000000 0.04145948 -0.00000000 0.00000000 0.08770147 19 H X -0.06810265 -0.00000000 0.08316797 0.02775365 -0.00000000 Y -0.05559839 -0.00000000 -0.02776322 0.08316904 -0.00000000 Z -0.00000000 0.05012736 -0.00000000 0.00000000 0.08770270 20 H X 0.06810265 -0.00000000 0.08316797 0.02775365 0.00000000 Y 0.05559839 -0.00000000 -0.02776322 0.08316904 0.00000000 Z -0.00000000 -0.05012736 -0.00000000 -0.00000000 0.08770270 TRANS. SAYVETZ X 0.00000000 -0.00000000 10.81858144 3.61061560 0.00000000 Y 0.00000000 -0.00000000 -3.61061560 10.81858146 -0.00000000 Z -0.00000001 0.00000000 -0.00000000 0.00000000 11.40518433 TOTAL 0.00000001 0.00000000 11.40518520 11.40518522 11.40518433 ROT. SAYVETZ X 0.00000000 0.77538687 -0.00000000 0.00000000 -0.00000000 Y -0.00000000-51.31366079 -0.00000001 -0.00000002 0.00000001 Z-55.01752621 0.00000000 0.00000000 0.00000000 -0.00000004 TOTAL 55.01752621 51.31951879 0.00000001 0.00000002 0.00000004 6 7 8 9 10 FREQUENCY: 3.83 55.66 88.45 152.86 182.97 SYMMETRY: BG AU BG AU BU REDUCED MASS: 3.18422 3.29464 2.48768 2.06482 3.40285 IR INTENSITY: 0.00000 0.00092 0.00000 0.00842 0.00641 1 C X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.05524648 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.12664098 Z -0.03859913 0.15113430 -0.09322961 -0.00149952 -0.00000000 2 C X -0.00000000 -0.00000000 -0.00000000 0.00000000 0.05524648 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 0.12664098 Z 0.03859913 0.15113430 0.09322961 -0.00149952 0.00000000 3 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.02874009 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.03069876 Z -0.04490297 -0.00864652 -0.08941454 0.12608914 -0.00000000 4 C X 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.02874009 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 0.03069876 Z 0.04490297 -0.00864652 0.08941454 0.12608914 0.00000000 5 C X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.01044271 Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.05678294 Z -0.01996270 -0.04536204 -0.05552904 -0.01906582 -0.00000000 6 C X 0.00000000 0.00000000 0.00000000 -0.00000000 -0.01044271 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.05678294 Z 0.01996270 -0.04536204 0.05552904 -0.01906582 0.00000000 7 C X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.01364833 Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.06214545 Z -0.12579374 -0.05932033 0.02328755 -0.05411089 -0.00000000 8 C X 0.00000000 0.00000000 0.00000000 -0.00000000 -0.01364833 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.06214545 Z 0.12579374 -0.05932033 -0.02328755 -0.05411089 0.00000000 9 C X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00643425 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.06110148 Z -0.10658935 -0.05549407 0.08213688 -0.06397519 0.00000000 10 C X 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00643425 Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.06110148 Z 0.10658935 -0.05549407 -0.08213688 -0.06397519 -0.00000000 11 H X 0.00000000 0.00000000 -0.00000000 -0.00000000 0.02361004 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.23134617 Z -0.01139971 0.17560978 -0.06297512 0.13930543 -0.00000000 12 H X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.02361004 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 0.23134617 Z 0.01139971 0.17560978 0.06297512 0.13930543 0.00000000 13 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.15779392 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.10975437 Z -0.13667031 0.26578175 -0.28310980 -0.25371836 -0.00000000 14 H X -0.00000000 -0.00000000 -0.00000000 0.00000000 0.15779392 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 0.10975437 Z 0.13667031 0.26578175 0.28310980 -0.25371836 0.00000000 15 H X 0.00000000 0.00000000 0.00000000 -0.00000000 -0.11677029 Y -0.00000000 0.00000000 -0.00000000 0.00000000 0.05100974 Z -0.14236946 -0.10551446 -0.25245654 0.36090358 -0.00000000 16 H X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.11677029 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.05100974 Z 0.14236946 -0.10551446 0.25245654 0.36090358 0.00000000 17 H X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.01438604 Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.06242749 Z -0.22452790 -0.06361508 0.04720309 -0.04077416 -0.00000000 18 H X 0.00000000 0.00000000 0.00000000 -0.00000000 -0.01438604 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.06242749 Z 0.22452790 -0.06361508 -0.04720309 -0.04077416 0.00000000 19 H X 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00258337 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.05957580 Z -0.19090206 -0.05941424 0.15444050 -0.05633795 0.00000000 20 H X 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00258337 Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.05957580 Z 0.19090206 -0.05941424 -0.15444050 -0.05633795 -0.00000000 TRANS. SAYVETZ X 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00037895 Y -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00012186 Z 0.00000000 0.00449876 0.00000000 -0.00040009 0.00000000 TOTAL 0.00000000 0.00449876 0.00000000 0.00040009 0.00039806 ROT. SAYVETZ X 19.73024612 0.00000000 0.39836270 0.00000000 0.00000000 Y 2.02497486 -0.00000000 -0.24118766 0.00000000 -0.00000000 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 TOTAL 19.83388855 0.00000000 0.46568695 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 263.51 298.01 406.94 422.54 466.86 SYMMETRY: AG BG AG AU AU REDUCED MASS: 3.23687 2.32514 4.82949 3.02543 2.23901 IR INTENSITY: 0.00000 0.00000 0.00000 0.00219 0.13831 1 C X 0.11112191 0.00000000 0.09141046 -0.00000000 -0.00000000 Y 0.06845077 0.00000000 -0.03913878 0.00000000 -0.00000000 Z -0.00000000 0.02036138 0.00000000 -0.00098979 -0.01848613 2 C X -0.11112191 0.00000000 -0.09141046 0.00000000 0.00000000 Y -0.06845077 0.00000000 0.03913878 -0.00000000 0.00000000 Z -0.00000000 -0.02036138 0.00000000 -0.00098979 -0.01848613 3 C X -0.02331361 -0.00000000 -0.11060475 0.00000000 -0.00000000 Y 0.02859351 0.00000000 0.00306576 0.00000000 -0.00000000 Z 0.00000000 -0.03624348 0.00000000 0.00305094 0.04344373 4 C X 0.02331361 -0.00000000 0.11060475 -0.00000000 0.00000000 Y -0.02859351 0.00000000 -0.00306576 -0.00000000 0.00000000 Z 0.00000000 0.03624348 0.00000000 0.00305094 0.04344373 5 C X -0.02433952 -0.00000000 -0.06110869 0.00000000 -0.00000000 Y 0.06726037 -0.00000000 -0.06183374 0.00000000 0.00000000 Z 0.00000000 0.11801365 0.00000000 -0.01051954 0.13166244 6 C X 0.02433952 -0.00000000 0.06110869 -0.00000000 0.00000000 Y -0.06726037 -0.00000000 0.06183374 -0.00000000 -0.00000000 Z 0.00000000 -0.11801365 0.00000000 -0.01051954 0.13166244 7 C X -0.05512566 -0.00000000 0.02299366 -0.00000000 0.00000000 Y 0.03607619 -0.00000000 -0.00289589 0.00000000 0.00000000 Z -0.00000000 0.07745352 -0.00000000 -0.12099207 -0.06152081 8 C X 0.05512566 -0.00000000 -0.02299366 0.00000000 -0.00000000 Y -0.03607619 -0.00000000 0.00289589 -0.00000000 -0.00000000 Z -0.00000000 -0.07745352 -0.00000000 -0.12099207 -0.06152081 9 C X -0.03754890 0.00000000 0.02866787 -0.00000000 0.00000000 Y -0.04541879 -0.00000000 0.07033825 -0.00000000 -0.00000000 Z -0.00000000 -0.06415842 0.00000000 0.12479730 -0.04078482 10 C X 0.03754890 0.00000000 -0.02866787 0.00000000 -0.00000000 Y 0.04541879 -0.00000000 -0.07033825 0.00000000 0.00000000 Z -0.00000000 0.06415842 0.00000000 0.12479730 -0.04078482 11 H X 0.07621256 0.00000000 0.10139063 -0.00000000 -0.00000000 Y 0.18561176 0.00000000 -0.06773603 0.00000000 -0.00000000 Z 0.00000000 0.23612488 0.00000000 0.02521892 -0.25610998 12 H X -0.07621256 0.00000000 -0.10139063 0.00000000 0.00000000 Y -0.18561176 0.00000000 0.06773603 -0.00000000 0.00000000 Z 0.00000000 -0.23612488 0.00000000 0.02521892 -0.25610998 13 H X 0.22455423 0.00000000 0.06745336 -0.00000000 -0.00000000 Y 0.04933927 0.00000000 -0.03619907 0.00000000 0.00000000 Z -0.00000000 -0.21012926 -0.00000000 -0.02929426 0.16288316 14 H X -0.22455423 0.00000000 -0.06745336 0.00000000 0.00000000 Y -0.04933927 0.00000000 0.03619907 -0.00000000 -0.00000000 Z -0.00000000 0.21012926 -0.00000000 -0.02929426 0.16288316 15 H X 0.04842330 -0.00000000 -0.16099645 0.00000000 0.00000000 Y 0.01154781 0.00000000 0.01269509 -0.00000000 -0.00000000 Z 0.00000000 -0.26146198 0.00000000 0.01481204 -0.13666581 16 H X -0.04842330 -0.00000000 0.16099645 -0.00000000 -0.00000000 Y -0.01154781 0.00000000 -0.01269509 0.00000000 0.00000000 Z 0.00000000 0.26146198 0.00000000 0.01481204 -0.13666581 17 H X -0.10383798 0.00000000 0.11369530 -0.00000000 0.00000000 Y 0.05401761 -0.00000000 -0.03810984 0.00000000 0.00000000 Z 0.00000000 0.11840065 -0.00000000 -0.23481362 -0.22632856 18 H X 0.10383798 0.00000000 -0.11369530 0.00000000 -0.00000000 Y -0.05401761 -0.00000000 0.03810984 -0.00000000 -0.00000000 Z 0.00000000 -0.11840065 -0.00000000 -0.23481362 -0.22632856 19 H X -0.08270403 0.00000000 0.03283682 -0.00000000 -0.00000000 Y -0.08371848 -0.00000000 0.07258968 -0.00000000 -0.00000000 Z -0.00000000 -0.08354427 0.00000000 0.27942878 -0.19046057 20 H X 0.08270403 0.00000000 -0.03283682 0.00000000 0.00000000 Y 0.08371848 -0.00000000 -0.07258968 0.00000000 0.00000000 Z -0.00000000 0.08354427 0.00000000 0.27942878 -0.19046057 TRANS. SAYVETZ X -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.00010597 0.00006148 TOTAL 0.00000000 0.00000000 0.00000000 0.00010597 0.00006148 ROT. SAYVETZ X -0.00000000 0.11891237 0.00000000 -0.00000000 0.00000000 Y 0.00000000 -0.11251677 0.00000000 -0.00000000 -0.00000000 Z 0.60063024 0.00000000 -0.15946403 0.00000000 0.00000000 TOTAL 0.60063024 0.16370759 0.15946403 0.00000000 0.00000000 16 17 18 19 20 FREQUENCY: 490.00 580.54 655.59 669.91 705.27 SYMMETRY: BU AG BG AG AU REDUCED MASS: 3.28705 2.83992 2.06924 6.91318 1.48333 IR INTENSITY: 0.04445 0.00000 0.00000 0.00000 0.01049 1 C X 0.10365903 -0.03622150 0.00000000 -0.00912518 -0.00000000 Y -0.01748248 0.01247043 -0.00000000 0.01543746 0.00000000 Z -0.00000000 -0.00000000 -0.01595593 -0.00000000 0.01359338 2 C X 0.10365903 0.03622150 0.00000000 0.00912518 0.00000000 Y -0.01748248 -0.01247043 -0.00000000 -0.01543746 -0.00000000 Z 0.00000000 -0.00000000 0.01595593 -0.00000000 0.01359338 3 C X 0.01506360 -0.05494055 0.00000000 -0.00375344 0.00000000 Y -0.09704344 -0.10248746 -0.00000000 -0.02107507 0.00000000 Z 0.00000000 -0.00000000 -0.09696115 0.00000000 -0.09535311 4 C X 0.01506360 0.05494055 0.00000000 0.00375344 -0.00000000 Y -0.09704344 0.10248746 -0.00000000 0.02107507 -0.00000000 Z -0.00000000 -0.00000000 0.09696115 0.00000000 -0.09535311 5 C X -0.03332430 -0.06966886 -0.00000000 -0.00042679 0.00000000 Y 0.02285190 0.03716097 0.00000000 -0.03982142 -0.00000000 Z 0.00000000 -0.00000000 -0.02626746 0.00000000 0.06969011 6 C X -0.03332430 0.06966886 -0.00000000 0.00042679 -0.00000000 Y 0.02285190 -0.03716097 0.00000000 0.03982142 0.00000000 Z -0.00000000 -0.00000000 0.02626746 0.00000000 0.06969011 7 C X -0.04837987 -0.03717059 -0.00000000 -0.09891581 -0.00000000 Y 0.04160339 0.08009878 0.00000000 -0.08795981 -0.00000000 Z -0.00000000 0.00000000 0.08216514 -0.00000000 0.01343513 8 C X -0.04837987 0.03717059 -0.00000000 0.09891581 0.00000000 Y 0.04160339 -0.08009878 0.00000000 0.08795981 0.00000000 Z 0.00000000 0.00000000 -0.08216514 -0.00000000 0.01343513 9 C X -0.05769027 -0.01249500 -0.00000000 -0.12287338 -0.00000000 Y 0.04257830 -0.01290976 0.00000000 0.06221565 0.00000000 Z 0.00000000 0.00000000 -0.07896398 -0.00000000 0.01634996 10 C X -0.05769027 0.01249500 -0.00000000 0.12287338 0.00000000 Y 0.04257830 0.01290976 0.00000000 -0.06221565 -0.00000000 Z -0.00000000 0.00000000 0.07896398 -0.00000000 0.01634996 11 H X 0.05659520 0.02492184 0.00000000 -0.00053694 -0.00000000 Y 0.14444063 -0.19291219 0.00000000 -0.01395385 0.00000000 Z 0.00000000 0.00000000 -0.35799892 -0.00000000 0.35774025 12 H X 0.05659520 -0.02492184 0.00000000 0.00053694 0.00000000 Y 0.14444063 0.19291219 0.00000000 0.01395385 -0.00000000 Z -0.00000000 0.00000000 0.35799892 -0.00000000 0.35774025 13 H X 0.27143222 -0.25113427 0.00000000 -0.04573504 0.00000000 Y -0.04596310 0.04751972 -0.00000000 0.02131389 -0.00000000 Z -0.00000000 -0.00000000 0.20652120 0.00000000 -0.20672217 14 H X 0.27143222 0.25113427 0.00000000 0.04573504 -0.00000000 Y -0.04596310 -0.04751972 -0.00000000 -0.02131389 0.00000000 Z 0.00000000 -0.00000000 -0.20652120 0.00000000 -0.20672217 15 H X 0.02931804 -0.03131390 0.00000000 0.00082690 0.00000000 Y -0.09839953 -0.10784028 -0.00000000 -0.02207301 0.00000000 Z -0.00000000 0.00000000 0.12941954 -0.00000000 0.14779400 16 H X 0.02931804 0.03131390 0.00000000 -0.00082690 -0.00000000 Y -0.09839953 0.10784028 -0.00000000 0.02207301 -0.00000000 Z 0.00000000 0.00000000 -0.12941954 -0.00000000 0.14779400 17 H X -0.05482053 -0.04933580 -0.00000000 -0.05606595 0.00000000 Y 0.04576681 0.08523989 0.00000000 -0.10420540 -0.00000000 Z -0.00000000 -0.00000000 0.11355869 0.00000000 -0.25782941 18 H X -0.05482053 0.04933580 -0.00000000 0.05606595 -0.00000000 Y 0.04576681 -0.08523989 0.00000000 0.10420540 0.00000000 Z 0.00000000 -0.00000000 -0.11355869 0.00000000 -0.25782941 19 H X -0.05649371 -0.11210178 -0.00000000 -0.09548592 -0.00000000 Y 0.04340298 -0.09315199 0.00000000 0.08438828 0.00000000 Z 0.00000000 -0.00000000 -0.13357795 0.00000000 -0.25192634 20 H X -0.05649371 0.11210178 -0.00000000 0.09548592 0.00000000 Y 0.04340298 0.09315199 0.00000000 -0.08438828 -0.00000000 Z -0.00000000 -0.00000000 0.13357795 0.00000000 -0.25192634 TRANS. SAYVETZ X -0.00021053 0.00000000 -0.00000000 -0.00000000 -0.00000000 Y 0.00007642 0.00000000 -0.00000000 -0.00000000 -0.00000000 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00001724 TOTAL 0.00022397 0.00000000 0.00000000 0.00000000 0.00001724 ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00480498 0.00000000 -0.00000000 Y 0.00000000 -0.00000000 0.00094422 -0.00000000 -0.00000000 Z -0.00000000 0.06413771 -0.00000000 0.01705857 -0.00000000 TOTAL 0.00000000 0.06413771 0.00489687 0.01705857 0.00000000 21 22 23 24 25 FREQUENCY: 736.35 809.52 862.59 893.58 895.62 SYMMETRY: BU BG AG BG AU REDUCED MASS: 3.16752 3.31493 4.42402 1.25628 1.70190 IR INTENSITY: 0.10651 0.00000 0.00000 0.00000 0.62323 1 C X 0.04922079 0.00000000 -0.03470999 -0.00000000 -0.00000000 Y -0.00655646 0.00000000 0.00113188 0.00000000 0.00000000 Z 0.00000000 0.00592065 -0.00000000 -0.00152642 0.00114600 2 C X 0.04922079 0.00000000 0.03470999 -0.00000000 0.00000000 Y -0.00655646 0.00000000 -0.00113188 0.00000000 -0.00000000 Z -0.00000000 -0.00592065 -0.00000000 0.00152642 0.00114600 3 C X 0.10218246 -0.00000000 0.05233618 -0.00000000 0.00000000 Y 0.07303336 -0.00000000 0.03840328 -0.00000000 0.00000000 Z 0.00000000 0.06736825 0.00000000 0.00052298 -0.04779465 4 C X 0.10218246 -0.00000000 -0.05233618 -0.00000000 -0.00000000 Y 0.07303336 -0.00000000 -0.03840328 -0.00000000 -0.00000000 Z -0.00000000 -0.06736825 0.00000000 -0.00052298 -0.04779465 5 C X 0.01066740 -0.00000000 -0.03602765 0.00000000 -0.00000000 Y 0.00137062 0.00000000 -0.00762657 0.00000000 0.00000000 Z 0.00000000 -0.14289613 -0.00000000 -0.00067818 0.09605630 6 C X 0.01066740 -0.00000000 0.03602765 0.00000000 0.00000000 Y 0.00137062 0.00000000 0.00762657 0.00000000 -0.00000000 Z -0.00000000 0.14289613 -0.00000000 0.00067818 0.09605630 7 C X -0.07473107 -0.00000000 0.00293901 0.00000000 0.00000000 Y -0.03853185 0.00000000 0.11577797 -0.00000000 0.00000000 Z -0.00000000 0.05739997 0.00000000 0.06576953 -0.05733318 8 C X -0.07473107 -0.00000000 -0.00293901 0.00000000 -0.00000000 Y -0.03853185 0.00000000 -0.11577797 -0.00000000 -0.00000000 Z 0.00000000 -0.05739997 0.00000000 -0.06576953 -0.05733318 9 C X -0.07335503 0.00000000 -0.03325116 0.00000000 -0.00000000 Y -0.01439574 -0.00000000 0.11759981 0.00000000 0.00000000 Z 0.00000000 -0.05805242 0.00000000 0.06831687 -0.06124665 10 C X -0.07335503 0.00000000 0.03325116 0.00000000 0.00000000 Y -0.01439574 -0.00000000 -0.11759981 0.00000000 -0.00000000 Z -0.00000000 0.05805242 0.00000000 -0.06831687 -0.06124665 11 H X 0.11239376 0.00000000 -0.08203585 -0.00000000 -0.00000000 Y -0.20914623 -0.00000000 0.15282385 0.00000000 0.00000000 Z 0.00000000 0.22406905 -0.00000000 0.01969233 0.14427178 12 H X 0.11239376 0.00000000 0.08203585 -0.00000000 0.00000000 Y -0.20914623 -0.00000000 -0.15282385 0.00000000 -0.00000000 Z -0.00000000 -0.22406905 -0.00000000 -0.01969233 0.14427178 13 H X -0.14767833 -0.00000000 0.09861888 -0.00000000 0.00000000 Y 0.02344500 0.00000000 -0.01941720 0.00000000 -0.00000000 Z -0.00000000 -0.11317546 0.00000000 -0.01244278 -0.05620173 14 H X -0.14767833 -0.00000000 -0.09861888 -0.00000000 -0.00000000 Y 0.02344500 0.00000000 0.01941720 0.00000000 0.00000000 Z 0.00000000 0.11317546 0.00000000 0.01244278 -0.05620173 15 H X 0.10596905 -0.00000000 0.05691916 -0.00000000 0.00000000 Y 0.07655681 0.00000000 0.04111931 -0.00000000 0.00000000 Z -0.00000000 -0.08707167 -0.00000000 -0.00146196 0.02776522 16 H X 0.10596905 -0.00000000 -0.05691916 -0.00000000 -0.00000000 Y 0.07655681 0.00000000 -0.04111931 -0.00000000 -0.00000000 Z 0.00000000 0.08707167 -0.00000000 0.00146196 0.02776522 17 H X -0.12446979 0.00000000 0.09925911 -0.00000000 0.00000000 Y -0.01974258 -0.00000000 0.08737257 -0.00000000 0.00000000 Z -0.00000000 0.16291111 -0.00000000 -0.43674811 0.35252160 18 H X -0.12446979 0.00000000 -0.09925911 -0.00000000 -0.00000000 Y -0.01974258 -0.00000000 -0.08737257 -0.00000000 -0.00000000 Z 0.00000000 -0.16291111 -0.00000000 0.43674811 0.35252160 19 H X -0.11298051 0.00000000 -0.09961425 0.00000000 -0.00000000 Y -0.04865889 0.00000000 0.07326079 0.00000000 0.00000000 Z -0.00000000 -0.14845252 -0.00000000 -0.44464784 0.35527803 20 H X -0.11298051 0.00000000 0.09961425 0.00000000 0.00000000 Y -0.04865889 0.00000000 -0.07326079 0.00000000 -0.00000000 Z 0.00000000 0.14845252 -0.00000000 0.44464784 0.35527803 TRANS. SAYVETZ X -0.00051205 -0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00020799 0.00000000 -0.00000000 -0.00000000 0.00000000 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00002730 TOTAL 0.00055268 0.00000000 0.00000000 0.00000000 0.00002730 ROT. SAYVETZ X 0.00000000 -0.00264980 -0.00000000 -0.00058610 0.00000000 Y -0.00000000 0.00176278 0.00000000 -0.00235920 0.00000000 Z -0.00000000 0.00000000 -0.00675134 -0.00000000 -0.00000000 TOTAL 0.00000000 0.00318258 0.00675134 0.00243091 0.00000000 26 27 28 29 30 FREQUENCY: 980.20 980.32 1017.49 1036.10 1069.10 SYMMETRY: BG AU BG AU BU REDUCED MASS: 1.36590 1.36867 1.26195 1.33534 2.87490 IR INTENSITY: 0.00000 0.84851 0.00000 0.00060 0.00856 1 C X 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.01495339 Y 0.00000000 0.00000000 0.00000000 -0.00000000 0.00540448 Z 0.10293846 -0.10293019 0.00179003 0.00244907 -0.00000000 2 C X 0.00000000 0.00000000 -0.00000000 0.00000000 0.01495339 Y 0.00000000 -0.00000000 0.00000000 0.00000000 0.00540448 Z -0.10293846 -0.10293019 -0.00179003 0.00244907 0.00000000 3 C X -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00072350 Y -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00172849 Z 0.03624331 0.03687955 0.00986419 -0.00035956 0.00000000 4 C X -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00072350 Y -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00172849 Z -0.03624331 0.03687955 -0.00986419 -0.00035956 -0.00000000 5 C X -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.02314154 Y -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00742797 Z -0.00367811 -0.00497902 -0.01801698 0.00025857 -0.00000000 6 C X -0.00000000 0.00000000 0.00000000 0.00000000 -0.02314154 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00742797 Z 0.00367811 -0.00497902 0.01801698 0.00025857 0.00000000 7 C X 0.00000000 0.00000000 0.00000000 -0.00000000 0.00166765 Y 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12345055 Z -0.00012525 -0.00021715 0.06618574 -0.07501290 0.00000000 8 C X 0.00000000 -0.00000000 0.00000000 0.00000000 0.00166765 Y 0.00000000 0.00000000 -0.00000000 0.00000000 0.12345055 Z 0.00012525 -0.00021715 -0.06618574 -0.07501290 -0.00000000 9 C X 0.00000000 0.00000000 -0.00000000 -0.00000000 0.03324895 Y -0.00000000 -0.00000000 0.00000000 0.00000000 -0.11111116 Z 0.00102322 0.00360086 -0.06598617 0.07431883 -0.00000000 10 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.03324895 Y -0.00000000 0.00000000 0.00000000 -0.00000000 -0.11111116 Z -0.00102322 0.00360086 0.06598617 0.07431883 0.00000000 11 H X 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.03644312 Y -0.00000000 0.00000000 -0.00000000 0.00000000 -0.06256125 Z -0.41749854 0.41615322 0.02652778 -0.00554294 -0.00000000 12 H X 0.00000000 0.00000000 -0.00000000 0.00000000 0.03644312 Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.06256125 Z 0.41749854 0.41615322 -0.02652778 -0.00554294 0.00000000 13 H X 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.04732892 Y 0.00000000 0.00000000 0.00000000 -0.00000000 0.01490711 Z -0.42345909 0.42349038 -0.02669213 -0.01976516 0.00000000 14 H X 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.04732892 Y 0.00000000 -0.00000000 0.00000000 0.00000000 0.01490711 Z 0.42345909 0.42349038 0.02669213 -0.01976516 -0.00000000 15 H X 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.01482173 Y -0.00000000 0.00000000 0.00000000 -0.00000000 0.00212206 Z -0.01939315 -0.01980519 0.02060339 -0.00409113 -0.00000000 16 H X 0.00000000 0.00000000 -0.00000000 0.00000000 -0.01482173 Y -0.00000000 -0.00000000 0.00000000 0.00000000 0.00212206 Z 0.01939315 -0.01980519 -0.02060339 -0.00409113 0.00000000 17 H X -0.00000000 0.00000000 0.00000000 -0.00000000 -0.15768921 Y 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.18847053 Z 0.00281791 0.00508829 -0.44373545 0.43075663 -0.00000000 18 H X -0.00000000 -0.00000000 0.00000000 0.00000000 -0.15768921 Y 0.00000000 0.00000000 -0.00000000 0.00000000 0.18847053 Z -0.00281791 0.00508829 0.44373545 0.43075663 0.00000000 19 H X 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.12632467 Y -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.24516216 Z -0.01132614 -0.01947138 0.43394853 -0.42105929 -0.00000000 20 H X 0.00000000 0.00000000 -0.00000000 0.00000000 -0.12632467 Y -0.00000000 0.00000000 0.00000000 0.00000000 -0.24516216 Z 0.01132614 -0.01947138 -0.43394853 -0.42105929 0.00000000 TRANS. SAYVETZ X -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00017122 Y 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00005057 Z -0.00000000 0.00001339 -0.00000000 -0.00001597 -0.00000000 TOTAL 0.00000000 0.00001339 0.00000000 0.00001597 0.00017853 ROT. SAYVETZ X 0.00236588 -0.00000000 -0.00231706 -0.00000000 0.00000000 Y -0.00193607 0.00000000 0.00327137 -0.00000000 -0.00000000 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 TOTAL 0.00305708 0.00000000 0.00400882 0.00000000 0.00000000 31 32 33 34 35 FREQUENCY: 1104.81 1106.84 1106.85 1112.06 1200.99 SYMMETRY: BU AU BG AG BU REDUCED MASS: 1.44546 1.08946 1.09088 1.50415 1.36427 IR INTENSITY: 0.21969 0.31904 0.00000 0.00000 0.03053 1 C X -0.05979338 -0.00000000 -0.00000000 0.07118125 0.02147351 Y -0.03933329 -0.00000000 -0.00000000 0.03570222 0.00225283 Z 0.00000000 0.00401851 -0.00412222 0.00000000 -0.00000000 2 C X -0.05979338 0.00000000 -0.00000000 -0.07118125 0.02147351 Y -0.03933329 0.00000000 -0.00000000 -0.03570222 0.00225283 Z -0.00000000 0.00401851 0.00412222 0.00000000 0.00000000 3 C X 0.02822470 -0.00000000 0.00000000 0.02394615 -0.00641170 Y 0.04513582 -0.00000000 0.00000000 0.04262511 -0.00497053 Z 0.00000000 -0.05805997 -0.05857563 -0.00000000 0.00000000 4 C X 0.02822470 0.00000000 0.00000000 -0.02394615 -0.00641170 Y 0.04513582 0.00000000 0.00000000 -0.04262511 -0.00497053 Z -0.00000000 -0.05805997 0.05857563 -0.00000000 -0.00000000 5 C X 0.02640732 -0.00000000 -0.00000000 0.05375434 -0.04698966 Y 0.04691820 -0.00000000 0.00000000 0.01961343 0.02950842 Z -0.00000000 -0.00093062 -0.00190569 -0.00000000 -0.00000000 6 C X 0.02640732 0.00000000 -0.00000000 -0.05375434 -0.04698966 Y 0.04691820 0.00000000 0.00000000 -0.01961343 0.02950842 Z 0.00000000 -0.00093062 0.00190569 -0.00000000 0.00000000 7 C X -0.01875216 -0.00000000 -0.00000000 0.02692466 -0.04649977 Y -0.02334541 -0.00000000 0.00000000 0.02029789 -0.02373314 Z 0.00000000 -0.00315940 -0.00263783 -0.00000000 0.00000000 8 C X -0.01875216 0.00000000 -0.00000000 -0.02692466 -0.04649977 Y -0.02334541 0.00000000 0.00000000 -0.02029789 -0.02373314 Z -0.00000000 -0.00315940 0.00263783 -0.00000000 -0.00000000 9 C X 0.00368063 0.00000000 0.00000000 -0.01832472 0.07126991 Y -0.04479586 -0.00000000 -0.00000000 0.03912447 -0.02165007 Z -0.00000000 0.00321567 -0.00214416 0.00000000 -0.00000000 10 C X 0.00368063 -0.00000000 0.00000000 0.01832472 0.07126991 Y -0.04479586 0.00000000 -0.00000000 -0.03912447 -0.02165007 Z 0.00000000 0.00321567 0.00214416 0.00000000 0.00000000 11 H X -0.16780785 -0.00000000 -0.00000000 0.18601852 0.05451966 Y 0.31395741 0.00000000 0.00000000 -0.33579954 -0.10140873 Z -0.00000000 -0.22352041 0.22291116 -0.00000000 -0.00000000 12 H X -0.16780785 0.00000000 -0.00000000 -0.18601852 0.05451966 Y 0.31395741 -0.00000000 0.00000000 0.33579954 -0.10140873 Z 0.00000000 -0.22352041 -0.22291116 -0.00000000 0.00000000 13 H X 0.28993063 0.00000000 0.00000000 -0.28305589 -0.03158710 Y -0.09311264 -0.00000000 -0.00000000 0.08923389 0.00919385 Z 0.00000000 0.31689292 -0.31589349 0.00000000 0.00000000 14 H X 0.28993063 -0.00000000 0.00000000 0.28305589 -0.03158710 Y -0.09311264 0.00000000 -0.00000000 -0.08923389 0.00919385 Z -0.00000000 0.31689292 0.31589349 0.00000000 -0.00000000 15 H X 0.28449869 -0.00000000 0.00000000 0.26490119 -0.01925734 Y -0.01207246 0.00000000 -0.00000000 -0.01241734 -0.00068865 Z -0.00000000 0.55237320 0.55177877 0.00000000 -0.00000000 16 H X 0.28449869 0.00000000 0.00000000 -0.26490119 -0.01925734 Y -0.01207246 -0.00000000 -0.00000000 0.01241734 -0.00068865 Z 0.00000000 0.55237320 -0.55177877 0.00000000 0.00000000 17 H X -0.16686698 -0.00000000 -0.00000000 0.05573670 -0.32849294 Y 0.02885201 -0.00000000 0.00000000 0.01421909 0.07218661 Z -0.00000000 0.00549708 0.02541168 0.00000000 -0.00000000 18 H X -0.16686698 0.00000000 -0.00000000 -0.05573670 -0.32849294 Y 0.02885201 0.00000000 0.00000000 -0.01421909 0.07218661 Z 0.00000000 0.00549708 -0.02541168 0.00000000 0.00000000 19 H X 0.00112731 -0.00000000 0.00000000 0.03029489 0.41006494 Y -0.05401696 -0.00000000 -0.00000000 0.08603739 0.24213828 Z 0.00000000 0.00264548 -0.01724789 -0.00000000 0.00000000 20 H X 0.00112731 0.00000000 0.00000000 -0.03029489 0.41006494 Y -0.05401696 0.00000000 -0.00000000 -0.08603739 0.24213828 Z -0.00000000 0.00264548 0.01724789 -0.00000000 -0.00000000 TRANS. SAYVETZ X -0.00005584 0.00000000 -0.00000000 -0.00000000 0.00004338 Y -0.00000471 0.00000000 0.00000000 -0.00000000 0.00008832 Z 0.00000000 0.00003066 0.00000000 0.00000000 -0.00000000 TOTAL 0.00005604 0.00003066 0.00000000 0.00000000 0.00009840 ROT. SAYVETZ X 0.00000000 0.00000000 -0.00548858 -0.00000000 -0.00000000 Y -0.00000000 -0.00000000 0.00892569 0.00000000 -0.00000000 Z 0.00000000 0.00000000 -0.00000000 -0.00279797 0.00000000 TOTAL 0.00000000 0.00000000 0.01047819 0.00279797 0.00000000 36 37 38 39 40 FREQUENCY: 1258.74 1282.08 1295.35 1349.02 1396.43 SYMMETRY: AG BU AG BU AG REDUCED MASS: 1.25078 2.31628 2.79098 5.38816 1.41563 IR INTENSITY: 0.00000 0.00109 0.00000 0.21091 0.00000 1 C X -0.00083199 -0.01857824 -0.01517592 0.01207678 -0.00901674 Y 0.00848718 0.00497292 0.01762748 0.02444179 -0.03683496 Z 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 2 C X 0.00083199 -0.01857824 0.01517592 0.01207678 0.00901674 Y -0.00848718 0.00497292 -0.01762748 0.02444179 0.03683496 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 3 C X 0.02280230 -0.01812012 0.03035457 -0.03284370 -0.02765133 Y 0.02612665 -0.02970430 0.04468262 -0.04455089 -0.04760383 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 4 C X -0.02280230 -0.01812012 -0.03035457 -0.03284370 0.02765133 Y -0.02612665 -0.02970430 -0.04468262 -0.04455089 0.04760383 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X -0.06745265 0.12870938 -0.12675948 0.03413249 0.01123247 Y -0.00493512 -0.03993585 0.00434263 0.12507357 0.08226383 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 6 C X 0.06745265 0.12870938 0.12675948 0.03413249 -0.01123247 Y 0.00493512 -0.03993585 -0.00434263 0.12507357 -0.08226383 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 7 C X 0.02356453 -0.04990301 -0.05781019 0.08253006 -0.01243972 Y -0.03823722 -0.00105992 -0.03673671 -0.05441094 0.00768877 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 8 C X -0.02356453 -0.04990301 0.05781019 0.08253006 0.01243972 Y 0.03823722 -0.00105992 0.03673671 -0.05441094 -0.00768877 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 9 C X -0.00586932 0.02031698 0.06939408 -0.06649451 -0.03672245 Y -0.03056554 0.05522317 0.00293658 -0.04658745 -0.01337530 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 10 C X 0.00586932 0.02031698 -0.06939408 -0.06649451 0.03672245 Y 0.03056554 0.05522317 -0.00293658 -0.04658745 0.01337530 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 H X -0.00041047 -0.03699610 -0.01517384 0.03348855 -0.02435835 Y 0.00192125 0.05259844 0.00181496 -0.05170855 0.02290354 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 12 H X 0.00041047 -0.03699610 0.01517384 0.03348855 0.02435835 Y -0.00192125 0.05259844 -0.00181496 -0.05170855 -0.02290354 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 13 H X -0.05680388 -0.04830159 -0.09116475 -0.11152089 0.15086143 Y 0.01867976 0.01202709 0.03285496 0.04618444 -0.06669086 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 14 H X 0.05680388 -0.04830159 0.09116475 -0.11152089 -0.15086143 Y -0.01867976 0.01202709 -0.03285496 0.04618444 0.06669086 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 15 H X 0.11879248 -0.20834819 0.21785913 -0.05859747 0.15904953 Y 0.00868443 0.00619515 0.01039843 -0.04352069 -0.09492350 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 16 H X -0.11879248 -0.20834819 -0.21785913 -0.05859747 -0.15904953 Y -0.00868443 0.00619515 -0.01039843 -0.04352069 0.09492350 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 17 H X 0.41552742 -0.33556509 -0.11137684 -0.16528181 0.36417285 Y -0.18823656 0.10786733 -0.03022904 0.03612280 -0.13167615 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 18 H X -0.41552742 -0.33556509 0.11137684 -0.16528181 -0.36417285 Y 0.18823656 0.10786733 0.03022904 0.03612280 0.13167615 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 19 H X -0.30150332 -0.11398500 0.24791207 -0.04819539 0.26784135 Y -0.27230046 -0.05362327 0.13458493 -0.03433064 0.23614318 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 20 H X 0.30150332 -0.11398500 -0.24791207 -0.04819539 -0.26784135 Y 0.27230046 -0.05362327 -0.13458493 -0.03433064 -0.23614318 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 TRANS. SAYVETZ X 0.00000000 0.00017694 -0.00000000 -0.00006634 -0.00000000 Y -0.00000000 -0.00000890 -0.00000000 -0.00005887 -0.00000000 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00017716 0.00000000 0.00008870 0.00000000 ROT. SAYVETZ X 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 Y -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 Z 0.01557441 -0.00000000 -0.00822727 -0.00000000 -0.00253049 TOTAL 0.01557441 0.00000000 0.00822727 0.00000000 0.00253049 41 42 43 44 45 FREQUENCY: 1427.97 1432.49 1510.27 1570.37 1580.27 SYMMETRY: BU AG BU AG BU REDUCED MASS: 1.33574 1.26046 2.58519 1.30533 1.28890 IR INTENSITY: 0.20439 0.00000 0.44288 0.00000 0.01610 1 C X -0.01125981 0.01534124 0.02184770 -0.00044629 0.00856843 Y 0.07158377 -0.06581371 -0.00788726 -0.01929197 -0.02280165 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 2 C X -0.01125981 -0.01534124 0.02184770 0.00044629 0.00856843 Y 0.07158377 0.06581371 -0.00788726 0.01929197 -0.02280165 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 3 C X -0.01015484 -0.00112690 -0.04198714 -0.08539145 0.06931754 Y -0.06297452 -0.05145356 0.00083470 0.02447767 -0.02831825 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 4 C X -0.01015484 0.00112690 -0.04198714 0.08539145 0.06931754 Y -0.06297452 0.05145356 0.00083470 -0.02447767 -0.02831825 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 5 C X 0.01030552 0.00155201 -0.00690670 0.02657486 -0.01752268 Y -0.01447721 -0.03625257 0.08551313 0.01971837 0.03750259 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 6 C X 0.01030552 -0.00155201 -0.00690670 -0.02657486 -0.01752268 Y -0.01447721 0.03625257 0.08551313 -0.01971837 0.03750259 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 7 C X -0.02824515 0.01508170 -0.07714996 0.02496671 -0.03367664 Y -0.00210908 -0.00957912 -0.04463888 -0.01186737 0.00082426 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 8 C X -0.02824515 -0.01508170 -0.07714996 -0.02496671 -0.03367664 Y -0.00210908 0.00957912 -0.04463888 0.01186737 0.00082426 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 C X 0.02314522 0.01143397 0.10014790 -0.00290741 0.02051343 Y 0.01389560 0.01161370 0.01078466 0.01537104 -0.02121708 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 10 C X 0.02314522 -0.01143397 0.10014790 0.00290741 0.02051343 Y 0.01389560 -0.01161370 0.01078466 -0.01537104 -0.02121708 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 11 H X -0.01010660 0.01622092 0.06393019 -0.14473016 -0.12809034 Y 0.03729786 -0.03953746 -0.12672499 0.42056704 0.39712720 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 12 H X -0.01010660 -0.01622092 0.06393019 0.14473016 -0.12809034 Y 0.03729786 0.03953746 -0.12672499 -0.42056704 0.39712720 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 13 H X -0.26412096 0.23072403 0.08560212 -0.36441892 -0.36363367 Y 0.12351181 -0.11090742 -0.02342380 0.04989705 0.04633978 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 14 H X -0.26412096 -0.23072403 0.08560212 0.36441892 -0.36363367 Y 0.12351181 0.11090742 -0.02342380 -0.04989705 0.04633978 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 15 H X 0.48978594 0.46760658 -0.03961015 0.18729122 -0.22302192 Y -0.18689470 -0.16749610 0.00307364 -0.03476556 0.03591740 Z 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 16 H X 0.48978594 -0.46760658 -0.03961015 -0.18729122 -0.22302192 Y -0.18689470 0.16749610 0.00307364 0.03476556 0.03591740 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 17 H X 0.00492466 -0.19254769 0.13480950 -0.04563037 0.11603852 Y -0.01637061 0.06700590 -0.13943908 0.01446586 -0.05851854 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 18 H X 0.00492466 0.19254769 0.13480950 0.04563037 0.11603852 Y -0.01637061 -0.06700590 -0.13943908 -0.01446586 -0.05851854 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 19 H X -0.02741142 -0.13977248 -0.19650040 -0.03124919 0.03665919 Y -0.02802595 -0.11131504 -0.24459221 -0.00299188 -0.01590265 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X -0.02741142 0.13977248 -0.19650040 0.03124919 0.03665919 Y -0.02802595 0.11131504 -0.24459221 0.00299188 -0.01590265 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 TRANS. SAYVETZ X 0.00014742 0.00000000 0.00006073 0.00000000 -0.00009064 Y -0.00002062 -0.00000000 0.00002767 0.00000000 0.00002109 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00014886 0.00000000 0.00006674 0.00000000 0.00009307 ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 Z -0.00000000 0.02152784 -0.00000000 0.00601709 -0.00000000 TOTAL 0.00000000 0.02152784 0.00000000 0.00601709 0.00000000 46 47 48 49 50 FREQUENCY: 1638.15 1689.88 1736.35 1816.06 1817.16 SYMMETRY: BU AG AG AG BU REDUCED MASS: 2.49913 5.06528 5.64228 3.86305 3.83918 IR INTENSITY: 0.35412 0.00000 0.00000 0.00000 0.03549 1 C X -0.01095587 0.02448612 0.00901521 0.09267225 -0.09414593 Y 0.01255895 -0.01690445 -0.00603219 -0.07626845 0.07689797 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 2 C X -0.01095587 -0.02448612 -0.00901521 -0.09267225 -0.09414593 Y 0.01255895 0.01690445 0.00603219 0.07626845 0.07689797 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 3 C X -0.02326490 0.01336246 0.02251519 0.10896665 0.11347826 Y -0.01249787 0.00453200 -0.00451891 -0.07099852 -0.07038504 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 4 C X -0.02326490 -0.01336246 -0.02251519 -0.10896665 0.11347826 Y -0.01249787 -0.00453200 0.00451891 0.07099852 -0.07038504 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 5 C X 0.10203311 0.01299515 -0.08062904 -0.00994580 -0.02438848 Y 0.02688227 -0.13421515 -0.00467225 0.02990667 0.01408611 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 6 C X 0.10203311 -0.01299515 0.08062904 0.00994580 -0.02438848 Y 0.02688227 0.13421515 0.00467225 -0.02990667 0.01408611 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 7 C X -0.07539762 -0.05158489 0.12559731 -0.01752074 -0.00547210 Y 0.04912618 0.07383314 -0.01599575 -0.00997198 -0.00438097 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 8 C X -0.07539762 0.05158489 -0.12559731 0.01752074 -0.00547210 Y 0.04912618 -0.07383314 0.01599575 0.00997198 -0.00438097 Z -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 9 C X -0.04110593 -0.02949909 -0.11053068 0.02102468 0.00977758 Y -0.07243535 -0.09048180 -0.04411976 0.02141434 -0.00016157 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 10 C X -0.04110593 0.02949909 0.11053068 -0.02102468 0.00977758 Y -0.07243535 0.09048180 0.04411976 -0.02141434 -0.00016157 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 11 H X 0.01754316 -0.00305566 0.00409913 0.03630282 -0.03801847 Y -0.08490929 0.08003883 0.01388708 0.17370945 -0.17326110 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 12 H X 0.01754316 0.00305566 -0.00409913 -0.03630282 -0.03801847 Y -0.08490929 -0.08003883 -0.01388708 -0.17370945 -0.17326110 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 13 H X 0.06112548 -0.10630944 -0.02584180 -0.19785823 0.20125789 Y 0.00114927 0.00294884 -0.00200457 -0.04807939 0.04824578 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 14 H X 0.06112548 0.10630944 0.02584180 0.19785823 0.20125789 Y 0.00114927 -0.00294884 0.00200457 0.04807939 0.04824578 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 15 H X -0.01915327 0.07501295 -0.02484060 -0.14588165 -0.14272786 Y -0.01680564 -0.01161078 0.00583147 -0.02929457 -0.02833750 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 16 H X -0.01915327 -0.07501295 0.02484060 0.14588165 -0.14272786 Y -0.01680564 0.01161078 -0.00583147 0.02929457 -0.02833750 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 17 H X 0.28766520 0.12910557 -0.13736538 0.00377150 0.00685719 Y -0.07755886 0.01738083 0.08767476 -0.02156021 -0.01128350 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 18 H X 0.28766520 -0.12910557 0.13736538 -0.00377150 0.00685719 Y -0.07755886 -0.01738083 -0.08767476 0.02156021 -0.01128350 Z 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 19 H X 0.23251813 0.14340207 0.08770810 -0.01457796 -0.01840675 Y 0.13487279 0.03539233 0.12439186 -0.00528331 -0.02656201 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 20 H X 0.23251813 -0.14340207 -0.08770810 0.01457796 -0.01840675 Y 0.13487279 -0.03539233 -0.12439186 0.00528331 -0.02656201 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 TRANS. SAYVETZ X -0.00011926 0.00000000 0.00000000 -0.00000000 0.00004809 Y 0.00003996 -0.00000000 0.00000000 0.00000000 -0.00003301 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 TOTAL 0.00012578 0.00000000 0.00000000 0.00000000 0.00005833 ROT. SAYVETZ X 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 Y -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 Z 0.00000000 0.00675656 0.01229119 -0.01137965 -0.00000000 TOTAL 0.00000000 0.00675656 0.01229119 0.01137965 0.00000000 51 52 53 54 55 FREQUENCY: 3395.53 3396.16 3437.73 3437.84 3446.24 SYMMETRY: BU AG BU AG BU REDUCED MASS: 1.06315 1.06310 1.09778 1.09783 1.09148 IR INTENSITY: 2.31670 0.00000 0.11359 0.00000 0.01868 1 C X 0.03582316 -0.03587136 -0.00913158 -0.00891428 -0.00012267 Y -0.03054626 0.03051560 0.01346407 0.01340625 -0.00064532 Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 2 C X 0.03582316 0.03587136 -0.00913158 0.00891428 -0.00012267 Y -0.03054626 -0.03051560 0.01346407 -0.01340625 -0.00064532 Z -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.00762436 -0.00758530 -0.00949085 0.00953700 0.00075252 Y -0.00951263 -0.00939801 -0.05787837 0.05797386 0.00477451 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4 C X -0.00762436 0.00758530 -0.00949085 -0.00953700 0.00075252 Y -0.00951263 0.00939801 -0.05787837 -0.05797386 0.00477451 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 5 C X -0.00006121 -0.00009382 0.00148619 -0.00152158 -0.00223284 Y -0.00015554 -0.00014288 0.00042368 -0.00040776 0.00073261 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 6 C X -0.00006121 0.00009382 0.00148619 0.00152158 -0.00223284 Y -0.00015554 0.00014288 0.00042368 0.00040776 0.00073261 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 7 C X -0.00010458 0.00009793 -0.00137230 0.00130561 -0.01675759 Y -0.00082302 -0.00035897 -0.00396878 0.00357950 -0.04913389 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 8 C X -0.00010458 -0.00009793 -0.00137230 -0.00130561 -0.01675759 Y -0.00082302 0.00035897 -0.00396878 -0.00357950 -0.04913389 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 9 C X -0.00068141 0.00043045 -0.00057739 0.00073346 -0.01518096 Y 0.00100568 -0.00088093 0.00152014 -0.00074877 0.02305691 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 10 C X -0.00068141 -0.00043045 -0.00057739 -0.00073346 -0.01518096 Y 0.00100568 0.00088093 0.00152014 0.00074877 0.02305691 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 11 H X -0.45021355 0.45065055 0.08090730 0.07841569 0.00487206 Y -0.14257272 0.14282116 0.02551597 0.02475746 0.00132352 Z 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 12 H X -0.45021355 -0.45065055 0.08090730 -0.07841569 0.00487206 Y -0.14257272 -0.14282116 0.02551597 -0.02475746 0.00132352 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 13 H X 0.07930595 -0.07938524 -0.02568028 -0.02537317 -0.00011206 Y 0.46042396 -0.46085771 -0.13662259 -0.13507943 0.00201043 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 14 H X 0.07930595 0.07938524 -0.02568028 0.02537317 -0.00011206 Y 0.46042396 0.46085771 -0.13662259 0.13507943 0.00201043 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 15 H X 0.03529636 0.03495186 0.14485859 -0.14509257 -0.01081275 Y 0.15861302 0.15650838 0.63369926 -0.63479884 -0.05140987 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 16 H X 0.03529636 -0.03495186 0.14485859 0.14509257 -0.01081275 Y 0.15861302 -0.15650838 0.63369926 0.63479884 -0.05140987 Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 17 H X 0.00311137 0.00084792 0.01546755 -0.01419911 0.20431830 Y 0.00938128 0.00284370 0.04533951 -0.04151392 0.55309896 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 18 H X 0.00311137 -0.00084792 0.01546755 0.01419911 0.20431830 Y 0.00938128 -0.00284370 0.04533951 0.04151392 0.55309896 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 19 H X 0.00684363 -0.00445037 0.01168790 -0.00652141 0.20108950 Y -0.00921274 0.00617491 -0.01499352 0.00857995 -0.25241949 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 20 H X 0.00684363 0.00445037 0.01168790 0.00652141 0.20108950 Y -0.00921274 -0.00617491 -0.01499352 -0.00857995 -0.25241949 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00002900 -0.00000000 -0.00002398 -0.00000000 -0.00003683 Y -0.00003742 -0.00000000 -0.00001155 0.00000000 -0.00000393 Z 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 TOTAL 0.00004734 0.00000000 0.00002662 0.00000000 0.00003704 ROT. SAYVETZ X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 Y -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 Z 0.00000000 0.00031334 0.00000000 -0.00216455 -0.00000000 TOTAL 0.00000000 0.00031334 0.00000000 0.00216455 0.00000000 56 57 58 59 60 FREQUENCY: 3449.75 3466.37 3469.38 3546.44 3546.53 SYMMETRY: AG BU AG BU AG REDUCED MASS: 1.09134 1.09842 1.09936 1.11813 1.11810 IR INTENSITY: 0.00000 0.13214 0.00000 0.00004 0.00000 1 C X -0.00084902 0.00064940 -0.00061410 -0.04448255 0.04447388 Y 0.00063599 0.00010555 -0.00041080 -0.04996415 0.04995929 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 2 C X 0.00084902 0.00064940 0.00061410 -0.04448255 -0.04447388 Y -0.00063599 0.00010555 0.00041080 -0.04996415 -0.04995929 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 3 C X 0.00068791 0.00018918 -0.00015275 -0.00063925 -0.00065174 Y 0.00363663 0.00014965 -0.00133468 -0.00338893 -0.00344127 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 4 C X -0.00068791 0.00018918 0.00015275 -0.00063925 0.00065174 Y -0.00363663 0.00014965 0.00133468 -0.00338893 0.00344127 Z 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 5 C X -0.00141893 -0.00018073 0.00224042 0.00032341 0.00032466 Y 0.00269247 0.00385239 0.00128635 -0.00014360 -0.00015298 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 6 C X 0.00141893 -0.00018073 -0.00224042 0.00032341 -0.00032466 Y -0.00269247 0.00385239 -0.00128635 -0.00014360 0.00015298 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 7 C X -0.01715450 -0.01297507 0.01262472 -0.00000831 0.00006992 Y -0.04914240 -0.02703147 0.02740244 0.00005269 0.00010077 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 8 C X 0.01715450 -0.01297507 -0.01262472 -0.00000831 -0.00006992 Y 0.04914240 -0.02703147 -0.02740244 0.00005269 -0.00010077 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 9 C X -0.01536682 0.03455623 -0.03458944 0.00015075 -0.00026960 Y 0.02261481 -0.04053332 0.04088468 -0.00019214 0.00028563 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 10 C X 0.01536682 0.03455623 0.03458944 0.00015075 0.00026960 Y -0.02261481 -0.04053332 -0.04088468 -0.00019214 -0.00028563 Z -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 11 H X 0.00699567 -0.00665477 0.00784829 0.45324412 -0.45315693 Y 0.00230456 -0.00213205 0.00221410 0.13682817 -0.13682816 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 12 H X -0.00699567 -0.00665477 -0.00784829 0.45324412 0.45315693 Y -0.00230456 -0.00213205 -0.00221410 0.13682817 0.13682816 Z -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 13 H X -0.00201279 0.00139451 -0.00089040 0.07395776 -0.07395318 Y -0.00832503 0.00291899 0.00006818 0.45991098 -0.45993968 Z -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 14 H X 0.00201279 0.00139451 0.00089040 0.07395776 0.07395318 Y 0.00832503 0.00291899 -0.00006818 0.45991098 0.45993968 Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 15 H X -0.00927536 -0.00180869 0.00160373 0.00688652 0.00703655 Y -0.04120552 -0.00506381 0.01228840 0.03854256 0.03912089 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 16 H X 0.00927536 -0.00180869 -0.00160373 0.00688652 -0.00703655 Y 0.04120552 -0.00506381 -0.01228840 0.03854256 -0.03912089 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 17 H X 0.20509804 0.11282428 -0.11169926 -0.00014964 -0.00032269 Y 0.55392829 0.30033863 -0.29905916 -0.00007596 -0.00067194 Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 18 H X -0.20509804 0.11282428 0.11169926 -0.00014964 0.00032269 Y -0.55392829 0.30033863 0.29905916 -0.00007596 0.00067194 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 19 H X 0.20143025 -0.37054491 0.37054563 -0.00222029 0.00318178 Y -0.25156284 0.45948346 -0.45998395 0.00341552 -0.00463247 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 20 H X -0.20143025 -0.37054491 -0.37054563 -0.00222029 -0.00318178 Y 0.25156284 0.45948346 0.45998395 0.00341552 0.00463247 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 TRANS. SAYVETZ X -0.00000000 0.00001309 -0.00000000 0.00001570 0.00000000 Y 0.00000000 -0.00005812 0.00000000 -0.00003054 -0.00000000 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 TOTAL 0.00000000 0.00005957 0.00000000 0.00003434 0.00000000 ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 Z -0.00010550 0.00000000 0.00117463 -0.00000000 0.00081982 TOTAL 0.00010550 0.00000000 0.00117463 0.00000000 0.00081982 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 390.05674 2637.26324 3027.31998 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.62263 0.68370 0.59561 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.177114 HARTREE/MOLECULE 38872.037017 CM**-1/MOLECULE 111.140842 KCAL/MOL 465.013285 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 5.83124E+07 17.881325 ROT. 3.15850E+05 12.663023 VIB. 1.69551E+02 5.133155 TOT. 3.12279E+15 35.677503 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -44.327 12.472 20.786 169.459 ROT. 3.718 3.718 -31.391 12.472 12.472 117.757 VIB. 480.845 480.845 452.288 115.475 115.475 95.778 TOTAL 488.281 490.760 376.571 140.419 148.733 382.994 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 15831.354 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.594 2.981 4.968 40.502 ROT. 0.889 0.889 -7.503 2.981 2.981 28.145 VIB. 114.925 114.925 108.100 27.599 27.599 22.891 TOTAL 116.702 117.295 90.003 33.561 35.548 91.538 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 3783.785 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 6169.9 ( 102.8 MIN) TOTAL WALL CLOCK TIME= 6175.9 SECONDS, CPU UTILIZATION IS 99.90% 716583 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 7 00:29:19 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 6160.397 + 9.544 = 6169.941 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node venus were: -rw-r--r-- 1 xaverw xaverw 195064 7. Apr 00:29 /home/xaverw/rechnungen/scratch/dvb_ir2.dat -rw-r--r-- 1 xaverw xaverw 792 6. Apr 22:46 /home/xaverw/rechnungen/scratch/dvb_ir2.F05 -rw-r--r-- 1 xaverw xaverw 8460752 7. Apr 00:27 /home/xaverw/rechnungen/scratch/dvb_ir2.F08 -rw-r--r-- 1 xaverw xaverw 1276080 7. Apr 00:29 /home/xaverw/rechnungen/scratch/dvb_ir2.F10 -rw-r--r-- 1 xaverw xaverw 5200544 7. Apr 00:27 /home/xaverw/rechnungen/scratch/dvb_ir2.F22 -rw-r--r-- 1 xaverw xaverw 66391 7. Apr 00:29 /home/xaverw/rechnungen/scratch/dvb_ir2.rst Do 7. Apr 00:29:22 CEST 2011 0.0u 0.0s 1:42:58.57 0.0% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_ir.inp0000664000175000017500000000143012106006156020471 0ustar noelnoel00000000000000 $CONTRL RUNTYP=HESSIAN $END $DFT DFTTYP=B3LYP $END $CONTRL ICHARG=0 MULT=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $DATA divinylbenzene restricted single point calc Cnh 2 C 6.0 -3.8864703260 0.3629442812 0.0000000000 C 6.0 2.8846553592 0.5337127098 0.0000000000 C 6.0 1.4168675417 0.2341507816 -0.0000000000 C 6.0 0.4900320751 1.3135419193 0.0000000000 C 6.0 -0.8940978749 1.0875715169 0.0000000000 H 1.0 -4.9353324204 0.0437277941 0.0000000000 H 1.0 -3.7115421011 1.4452032052 -0.0000000000 H 1.0 3.1289436750 1.6068047900 0.0000000000 H 1.0 0.8722227706 2.3437686653 0.0000000000 H 1.0 -1.5794301627 1.9451123572 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_sp_un.inp0000664000175000017500000000111312106006156021201 0ustar noelnoel00000000000000 $CONTRL RUNTYP=Energy $END $DFT DFTTYP=B3LYP $END $CONTRL SCFTYP=UHF ICHARG=0 MULT=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $DATA divinylbenzene restricted single point calc Cnh 2 C 6.000000 -3.881780 0.364193 0.000000 C 6.000000 2.882128 0.534508 0.000000 C 6.000000 1.414167 0.236806 0.000000 C 6.000000 0.489011 1.316751 0.000000 C 6.000000 -0.894476 1.086798 0.000000 H 1.000000 -4.931923 0.048154 0.000000 H 1.000000 -3.701442 1.445229 0.000000 H 1.000000 3.132893 1.606558 0.000000 H 1.000000 0.868635 2.347802 0.000000 H 1.000000 -1.586939 1.937642 0.000000 $END cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_td.inp0000664000175000017500000000113312106006156020466 0ustar noelnoel00000000000000 $SYSTEM MWORDS=50 $END $CONTRL DFTTYP=B3LYP TDDFT=EXCITE $END $CONTRL ICHARG=0 MULT=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $TDDFT NSTATE=10 $END $DATA divinylbenzene restricted TDDFT calc Cnh 2 C 6.000000 -3.881780 0.364193 0.000000 C 6.000000 2.882128 0.534508 0.000000 C 6.000000 1.414167 0.236806 0.000000 C 6.000000 0.489011 1.316751 0.000000 C 6.000000 -0.894476 1.086798 0.000000 H 1.000000 -4.931923 0.048154 0.000000 H 1.000000 -3.701442 1.445229 0.000000 H 1.000000 3.132893 1.606558 0.000000 H 1.000000 0.868635 2.347802 0.000000 H 1.000000 -1.586939 1.937642 0.000000 $END cclib-1.1/data/GAMESS/basicGAMESS2010/dvb_sp_un.log0000664000175000017500000054246112106006156021214 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host venus under operating system Linux at Mi 6. Apr 17:19:58 CEST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Dateisystem 1Kâ€Blöcke Benutzt Verfügbar Ben% Eingehängt auf /dev/sda4 40313996 17929668 20336444 47% / cp dvb_sp_un.inp /home/xaverw/rechnungen/scratch/dvb_sp_un.F05 unset echo setenv ERICFMT /home/xaverw/programme/gamess/ericfmt.dat setenv MCPPATH /home/xaverw/programme/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP ~xaverw/rechnungen/scratch/dvb_sp_un.efp setenv GAMMA ~xaverw/rechnungen/scratch/dvb_sp_un.gamma setenv TRAJECT ~xaverw/rechnungen/scratch/dvb_sp_un.trj setenv RESTART ~xaverw/rechnungen/scratch/dvb_sp_un.rst setenv INPUT /home/xaverw/rechnungen/scratch/dvb_sp_un.F05 setenv PUNCH ~xaverw/rechnungen/scratch/dvb_sp_un.dat setenv AOINTS /home/xaverw/rechnungen/scratch/dvb_sp_un.F08 setenv MOINTS /home/xaverw/rechnungen/scratch/dvb_sp_un.F09 setenv DICTNRY /home/xaverw/rechnungen/scratch/dvb_sp_un.F10 setenv DRTFILE /home/xaverw/rechnungen/scratch/dvb_sp_un.F11 setenv CIVECTR /home/xaverw/rechnungen/scratch/dvb_sp_un.F12 setenv CASINTS /home/xaverw/rechnungen/scratch/dvb_sp_un.F13 setenv CIINTS /home/xaverw/rechnungen/scratch/dvb_sp_un.F14 setenv WORK15 /home/xaverw/rechnungen/scratch/dvb_sp_un.F15 setenv WORK16 /home/xaverw/rechnungen/scratch/dvb_sp_un.F16 setenv CSFSAVE /home/xaverw/rechnungen/scratch/dvb_sp_un.F17 setenv FOCKDER /home/xaverw/rechnungen/scratch/dvb_sp_un.F18 setenv WORK19 /home/xaverw/rechnungen/scratch/dvb_sp_un.F19 setenv DASORT /home/xaverw/rechnungen/scratch/dvb_sp_un.F20 setenv DFTINTS /home/xaverw/rechnungen/scratch/dvb_sp_un.F21 setenv DFTGRID /home/xaverw/rechnungen/scratch/dvb_sp_un.F22 setenv JKFILE /home/xaverw/rechnungen/scratch/dvb_sp_un.F23 setenv ORDINT /home/xaverw/rechnungen/scratch/dvb_sp_un.F24 setenv EFPIND /home/xaverw/rechnungen/scratch/dvb_sp_un.F25 setenv PCMDATA /home/xaverw/rechnungen/scratch/dvb_sp_un.F26 setenv PCMINTS /home/xaverw/rechnungen/scratch/dvb_sp_un.F27 setenv SVPWRK1 /home/xaverw/rechnungen/scratch/dvb_sp_un.F26 setenv SVPWRK2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F27 setenv COSCAV /home/xaverw/rechnungen/scratch/dvb_sp_un.F26 setenv COSDATA ~xaverw/rechnungen/scratch/dvb_sp_un.cosmo setenv COSPOT ~xaverw/rechnungen/scratch/dvb_sp_un.pot setenv MLTPL /home/xaverw/rechnungen/scratch/dvb_sp_un.F28 setenv MLTPLT /home/xaverw/rechnungen/scratch/dvb_sp_un.F29 setenv DAFL30 /home/xaverw/rechnungen/scratch/dvb_sp_un.F30 setenv SOINTX /home/xaverw/rechnungen/scratch/dvb_sp_un.F31 setenv SOINTY /home/xaverw/rechnungen/scratch/dvb_sp_un.F32 setenv SOINTZ /home/xaverw/rechnungen/scratch/dvb_sp_un.F33 setenv SORESC /home/xaverw/rechnungen/scratch/dvb_sp_un.F34 setenv GCILIST /home/xaverw/rechnungen/scratch/dvb_sp_un.F37 setenv HESSIAN /home/xaverw/rechnungen/scratch/dvb_sp_un.F38 setenv QMMMTEI /home/xaverw/rechnungen/scratch/dvb_sp_un.F39 setenv SOCCDAT /home/xaverw/rechnungen/scratch/dvb_sp_un.F40 setenv AABB41 /home/xaverw/rechnungen/scratch/dvb_sp_un.F41 setenv BBAA42 /home/xaverw/rechnungen/scratch/dvb_sp_un.F42 setenv BBBB43 /home/xaverw/rechnungen/scratch/dvb_sp_un.F43 setenv MCQD50 /home/xaverw/rechnungen/scratch/dvb_sp_un.F50 setenv MCQD51 /home/xaverw/rechnungen/scratch/dvb_sp_un.F51 setenv MCQD52 /home/xaverw/rechnungen/scratch/dvb_sp_un.F52 setenv MCQD53 /home/xaverw/rechnungen/scratch/dvb_sp_un.F53 setenv MCQD54 /home/xaverw/rechnungen/scratch/dvb_sp_un.F54 setenv MCQD55 /home/xaverw/rechnungen/scratch/dvb_sp_un.F55 setenv MCQD56 /home/xaverw/rechnungen/scratch/dvb_sp_un.F56 setenv MCQD57 /home/xaverw/rechnungen/scratch/dvb_sp_un.F57 setenv MCQD58 /home/xaverw/rechnungen/scratch/dvb_sp_un.F58 setenv MCQD59 /home/xaverw/rechnungen/scratch/dvb_sp_un.F59 setenv MCQD60 /home/xaverw/rechnungen/scratch/dvb_sp_un.F60 setenv MCQD61 /home/xaverw/rechnungen/scratch/dvb_sp_un.F61 setenv MCQD62 /home/xaverw/rechnungen/scratch/dvb_sp_un.F62 setenv MCQD63 /home/xaverw/rechnungen/scratch/dvb_sp_un.F63 setenv MCQD64 /home/xaverw/rechnungen/scratch/dvb_sp_un.F64 setenv NMRINT1 /home/xaverw/rechnungen/scratch/dvb_sp_un.F61 setenv NMRINT2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F62 setenv NMRINT3 /home/xaverw/rechnungen/scratch/dvb_sp_un.F63 setenv NMRINT4 /home/xaverw/rechnungen/scratch/dvb_sp_un.F64 setenv NMRINT5 /home/xaverw/rechnungen/scratch/dvb_sp_un.F65 setenv NMRINT6 /home/xaverw/rechnungen/scratch/dvb_sp_un.F66 setenv DCPHFH2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F67 setenv DCPHF21 /home/xaverw/rechnungen/scratch/dvb_sp_un.F68 setenv ELNUINT /home/xaverw/rechnungen/scratch/dvb_sp_un.F67 setenv NUNUINT /home/xaverw/rechnungen/scratch/dvb_sp_un.F68 setenv GVVPT /home/xaverw/rechnungen/scratch/dvb_sp_un.F69 setenv NUMOIN /home/xaverw/rechnungen/scratch/dvb_sp_un.F69 setenv NUMOCAS /home/xaverw/rechnungen/scratch/dvb_sp_un.F70 setenv NUELMO /home/xaverw/rechnungen/scratch/dvb_sp_un.F71 setenv NUELCAS /home/xaverw/rechnungen/scratch/dvb_sp_un.F72 setenv RIVMAT /home/xaverw/rechnungen/scratch/dvb_sp_un.F51 setenv RIT2A /home/xaverw/rechnungen/scratch/dvb_sp_un.F52 setenv RIT3A /home/xaverw/rechnungen/scratch/dvb_sp_un.F53 setenv RIT2B /home/xaverw/rechnungen/scratch/dvb_sp_un.F54 setenv RIT3B /home/xaverw/rechnungen/scratch/dvb_sp_un.F55 setenv GMCREF /home/xaverw/rechnungen/scratch/dvb_sp_un.F70 setenv GMCO2R /home/xaverw/rechnungen/scratch/dvb_sp_un.F71 setenv GMCROC /home/xaverw/rechnungen/scratch/dvb_sp_un.F72 setenv GMCOOC /home/xaverw/rechnungen/scratch/dvb_sp_un.F73 setenv GMCCC0 /home/xaverw/rechnungen/scratch/dvb_sp_un.F74 setenv GMCHMA /home/xaverw/rechnungen/scratch/dvb_sp_un.F75 setenv GMCEI1 /home/xaverw/rechnungen/scratch/dvb_sp_un.F76 setenv GMCEI2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F77 setenv GMCEOB /home/xaverw/rechnungen/scratch/dvb_sp_un.F78 setenv GMCEDT /home/xaverw/rechnungen/scratch/dvb_sp_un.F79 setenv GMCERF /home/xaverw/rechnungen/scratch/dvb_sp_un.F80 setenv GMCHCR /home/xaverw/rechnungen/scratch/dvb_sp_un.F81 setenv GMCGJK /home/xaverw/rechnungen/scratch/dvb_sp_un.F82 setenv GMCGAI /home/xaverw/rechnungen/scratch/dvb_sp_un.F83 setenv GMCGEO /home/xaverw/rechnungen/scratch/dvb_sp_un.F84 setenv GMCTE1 /home/xaverw/rechnungen/scratch/dvb_sp_un.F85 setenv GMCTE2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F86 setenv GMCHEF /home/xaverw/rechnungen/scratch/dvb_sp_un.F87 setenv GMCMOL /home/xaverw/rechnungen/scratch/dvb_sp_un.F88 setenv GMCMOS /home/xaverw/rechnungen/scratch/dvb_sp_un.F89 setenv GMCWGT /home/xaverw/rechnungen/scratch/dvb_sp_un.F90 setenv GMCRM2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F91 setenv GMCRM1 /home/xaverw/rechnungen/scratch/dvb_sp_un.F92 setenv GMCR00 /home/xaverw/rechnungen/scratch/dvb_sp_un.F93 setenv GMCRP1 /home/xaverw/rechnungen/scratch/dvb_sp_un.F94 setenv GMCRP2 /home/xaverw/rechnungen/scratch/dvb_sp_un.F95 setenv GMCVEF /home/xaverw/rechnungen/scratch/dvb_sp_un.F96 setenv GMCDIN /home/xaverw/rechnungen/scratch/dvb_sp_un.F97 setenv GMC2SZ /home/xaverw/rechnungen/scratch/dvb_sp_un.F98 setenv GMCCCS /home/xaverw/rechnungen/scratch/dvb_sp_un.F99 unset echo /home/xaverw/programme/gamess/ddikick.x /home/xaverw/programme/gamess/gamess.01.x dvb_sp_un -ddi 1 1 venus -scr /home/xaverw/rechnungen/scratch Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/xaverw/programme/gamess/gamess.01.x dvb_sp_un ****************************************************** * GAMESS VERSION = 1 OCT 2010 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Wed Apr 6 17:19:58 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=Energy $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $CONTRL SCFTYP=UHF ICHARG=0 MULT=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene restricted single point calc INPUT CARD>Cnh 2 INPUT CARD> INPUT CARD>C 6.000000 -3.881780 0.364193 0.000000 INPUT CARD>C 6.000000 2.882128 0.534508 0.000000 INPUT CARD>C 6.000000 1.414167 0.236806 0.000000 INPUT CARD>C 6.000000 0.489011 1.316751 0.000000 INPUT CARD>C 6.000000 -0.894476 1.086798 0.000000 INPUT CARD>H 1.000000 -4.931923 0.048154 0.000000 INPUT CARD>H 1.000000 -3.701442 1.445229 0.000000 INPUT CARD>H 1.000000 3.132893 1.606558 0.000000 INPUT CARD>H 1.000000 0.868635 2.347802 0.000000 INPUT CARD>H 1.000000 -1.586939 1.937642 0.000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene restricted single point calc THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 7.3355005446 -0.6882249766 0.0000000000 C 6.0 -7.3355005446 0.6882249766 0.0000000000 C 6.0 -5.4464321815 -1.0100736582 0.0000000000 C 6.0 5.4464321815 1.0100736582 0.0000000000 C 6.0 -2.6723881309 -0.4474984522 0.0000000000 C 6.0 2.6723881309 0.4474984522 0.0000000000 C 6.0 -0.9240967950 -2.4882985841 0.0000000000 C 6.0 0.9240967950 2.4882985841 0.0000000000 C 6.0 1.6903145426 -2.0537504240 0.0000000000 C 6.0 -1.6903145426 2.0537504240 0.0000000000 H 1.0 9.3199830625 -0.0909978652 0.0000000000 H 1.0 -9.3199830625 0.0909978652 0.0000000000 H 1.0 6.9947111394 -2.7310867995 0.0000000000 H 1.0 -6.9947111394 2.7310867995 0.0000000000 H 1.0 -5.9203093189 -3.0359544034 0.0000000000 H 1.0 5.9203093189 3.0359544034 0.0000000000 H 1.0 -1.6414821333 -4.4367024534 0.0000000000 H 1.0 1.6414821333 4.4367024534 0.0000000000 H 1.0 2.9988798692 -3.6616124423 0.0000000000 H 1.0 -2.9988798692 3.6616124423 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 7.7976541 6.7660519 1.3442350 * 5.2974788 2 C 7.7976541 0.0000000 1.3442350 * 6.7660519 2.5397468 * 3 C 6.7660519 1.3442350 * 0.0000000 5.8625457 1.4978438 * 4 C 1.3442350 * 6.7660519 5.8625457 0.0000000 4.3649829 5 C 5.2974788 2.5397468 * 1.4978438 * 4.3649829 0.0000000 6 C 2.5397468 * 5.2974788 4.3649829 1.4978438 * 2.8677136 * 7 C 4.4733858 3.7863510 2.5177198 * 3.8460029 1.4220390 * 8 C 3.7863510 4.4733858 3.8460029 2.5177198 * 2.4567511 * 9 C 3.0734579 4.9917929 3.8167738 2.5650329 * 2.4601461 * 10 C 4.9917929 3.0734579 2.5650329 * 3.8167738 1.4219727 * 11 H 1.0966681 * 8.8233435 7.8291719 2.1309985 * 6.3488934 12 H 8.8233435 1.0966681 * 2.1309985 * 7.8291719 3.5292789 13 H 1.0959747 * 7.7961057 6.6462626 2.1425765 * 5.2564001 14 H 7.7961057 1.0959747 * 2.1425765 * 6.6462626 2.8391669 * 15 H 7.1238408 2.1082436 * 1.1009879 * 6.3847194 2.1977806 * 16 H 2.1082436 * 7.1238408 6.3847194 1.1009879 * 4.9065003 17 H 5.1479265 4.0538820 2.7096474 * 4.7303207 2.1803461 * 18 H 4.0538820 5.1479265 4.7303207 2.7096474 * 3.4483885 19 H 2.7824516 * 5.9334081 4.6841589 2.7908852 * 3.4495623 20 H 5.9334081 2.7824516 * 2.7908852 * 4.6841589 2.1813010 * 6 C 7 C 8 C 9 C 10 C 1 C 2.5397468 * 4.4733858 3.7863510 3.0734579 4.9917929 2 C 5.2974788 3.7863510 4.4733858 4.9917929 3.0734579 3 C 4.3649829 2.5177198 * 3.8460029 3.8167738 2.5650329 * 4 C 1.4978438 * 3.8460029 2.5177198 * 2.5650329 * 3.8167738 5 C 2.8677136 * 1.4220390 * 2.4567511 * 2.4601461 * 1.4219727 * 6 C 0.0000000 2.4567511 * 1.4220390 * 1.4219727 * 2.4601461 * 7 C 2.4567511 * 0.0000000 2.8092454 * 1.4024673 * 2.4375089 * 8 C 1.4220390 * 2.8092454 * 0.0000000 2.4375089 * 1.4024673 * 9 C 1.4219727 * 1.4024673 * 2.4375089 * 0.0000000 2.8151144 * 10 C 2.4601461 * 2.4375089 * 1.4024673 * 2.8151144 * 0.0000000 11 H 3.5292789 5.5673929 4.6478417 4.1689039 5.9359112 12 H 6.3488934 4.6478417 5.5673929 5.9359112 4.1689039 13 H 2.8391669 * 4.1924221 4.2365371 2.8297581 * 5.2472491 14 H 5.2564001 4.2365371 4.1924221 5.2472491 2.8297581 * 15 H 4.9065003 2.6597181 * 4.6544521 4.0607698 3.5020961 16 H 2.1977806 * 4.6544521 2.6597181 * 3.5020961 4.0607698 17 H 3.4483885 1.0987177 * 3.9079600 2.1676465 * 3.4346972 18 H 2.1803461 * 3.9079600 1.0987177 * 3.4346972 2.1676465 * 19 H 2.1813010 * 2.1668120 * 3.4346062 1.0970144 * 3.9121168 20 H 3.4495623 3.4346062 2.1668120 * 3.9121168 1.0970144 * 11 H 12 H 13 H 14 H 15 H 1 C 1.0966681 * 8.8233435 1.0959747 * 7.7961057 7.1238408 2 C 8.8233435 1.0966681 * 7.7961057 1.0959747 * 2.1082436 * 3 C 7.8291719 2.1309985 * 6.6462626 2.1425765 * 1.1009879 * 4 C 2.1309985 * 7.8291719 2.1425765 * 6.6462626 6.3847194 5 C 6.3488934 3.5292789 5.2564001 2.8391669 * 2.1977806 * 6 C 3.5292789 6.3488934 2.8391669 * 5.2564001 4.9065003 7 C 5.5673929 4.6478417 4.1924221 4.2365371 2.6597181 * 8 C 4.6478417 5.5673929 4.2365371 4.1924221 4.6544521 9 C 4.1689039 5.9359112 2.8297581 * 5.2472491 4.0607698 10 C 5.9359112 4.1689039 5.2472491 2.8297581 * 3.5020961 11 H 0.0000000 9.8643162 1.8616933 * 8.7615743 8.2140051 12 H 9.8643162 0.0000000 8.7615743 1.8616933 * 2.4442956 * 13 H 1.8616933 * 8.7615743 0.0000000 7.9471655 6.8362389 14 H 8.7615743 1.8616933 * 7.9471655 0.0000000 3.1042957 15 H 8.2140051 2.4442956 * 6.8362389 3.1042957 0.0000000 16 H 2.4442956 * 8.2140051 3.1042957 6.8362389 7.0416041 17 H 6.2397800 4.7170875 4.6583518 4.7341187 2.3825001 * 18 H 4.7170875 6.2397800 4.7341187 4.6583518 5.6257612 19 H 3.8417552 6.8146128 2.1710812 * 6.2778014 4.7314301 20 H 6.8146128 3.8417552 6.2778014 2.1710812 * 3.8666946 16 H 17 H 18 H 19 H 20 H 1 C 2.1082436 * 5.1479265 4.0538820 2.7824516 * 5.9334081 2 C 7.1238408 4.0538820 5.1479265 5.9334081 2.7824516 * 3 C 6.3847194 2.7096474 * 4.7303207 4.6841589 2.7908852 * 4 C 1.1009879 * 4.7303207 2.7096474 * 2.7908852 * 4.6841589 5 C 4.9065003 2.1803461 * 3.4483885 3.4495623 2.1813010 * 6 C 2.1977806 * 3.4483885 2.1803461 * 2.1813010 * 3.4495623 7 C 4.6544521 1.0987177 * 3.9079600 2.1668120 * 3.4346062 8 C 2.6597181 * 3.9079600 1.0987177 * 3.4346062 2.1668120 * 9 C 3.5020961 2.1676465 * 3.4346972 1.0970144 * 3.9121168 10 C 4.0607698 3.4346972 2.1676465 * 3.9121168 1.0970144 * 11 H 2.4442956 * 6.2397800 4.7170875 3.8417552 6.8146128 12 H 8.2140051 4.7170875 6.2397800 6.8146128 3.8417552 13 H 3.1042957 4.6583518 4.7341187 2.1710812 * 6.2778014 14 H 6.8362389 4.7341187 4.6583518 6.2778014 2.1710812 * 15 H 7.0416041 2.3825001 * 5.6257612 4.7314301 3.8666946 16 H 0.0000000 5.6257612 2.3825001 * 3.8666946 4.7314301 17 H 5.6257612 0.0000000 5.0066759 2.4895933 * 4.3452262 18 H 2.3825001 * 5.0066759 0.0000000 4.3452262 2.4895933 * 19 H 3.8666946 2.4895933 * 4.3452262 0.0000000 5.0091244 20 H 4.7314301 4.3452262 2.4895933 * 5.0091244 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 C 15 S 19 71.6168373 0.154328967295 15 S 20 13.0450963 0.535328142282 15 S 21 3.5305122 0.444634542185 16 L 22 2.9412494 -0.099967229187 0.155916274999 16 L 23 0.6834831 0.399512826089 0.607683718598 16 L 24 0.2222899 0.700115468880 0.391957393099 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 H 24 S 34 3.4252509 0.154328967295 24 S 35 0.6239137 0.535328142282 24 S 36 0.1688554 0.444634542185 H 26 S 37 3.4252509 0.154328967295 26 S 38 0.6239137 0.535328142282 26 S 39 0.1688554 0.444634542185 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.9370013952 *** WARNING *** KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE. PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES. LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 137 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 285 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2376 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 3387 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 1479 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 5884 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 18 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1492 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =13103 II,JST,KST,LST = 21 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 22 1 1 1 NREC = 11 INTLOC =12845 II,JST,KST,LST = 23 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 24 1 1 1 NREC = 13 INTLOC = 4652 II,JST,KST,LST = 25 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 26 1 1 1 NREC = 15 INTLOC = 3519 II,JST,KST,LST = 27 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 28 1 1 1 NREC = 17 INTLOC = 8589 II,JST,KST,LST = 29 1 1 1 NREC = 20 INTLOC =10285 II,JST,KST,LST = 30 1 1 1 NREC = 20 INTLOC =10285 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.29 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- U-B3LYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 445.9370013952 MAXIT = 30 NPUNCH= 2 MULT= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR UHF/ROHF ITERS= 721292 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -379.4387730800 -379.4387730800 0.191911905 0.665502417 * * * INITIATING DIIS PROCEDURE * * * 2 1 -379.7614507861 -0.3226777061 0.050332387 0.036502236 3 2 -379.7682855718 -0.0068347856 0.016935301 0.010715949 4 3 -379.7688446162 -0.0005590444 0.006148606 0.005596035 5 4 -379.7689587500 -0.0001141338 0.001361840 0.001078740 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 -382.0439700973 -2.2750113473 0.045542402 0.095737532 7 6 -382.0515864859 -0.0076163886 0.014677903 0.006138805 8 7 -382.0518251774 -0.0002386915 0.006629223 0.003081004 9 8 -382.0519124284 -0.0000872510 0.003369882 0.001952943 10 9 -382.0519243779 -0.0000119496 0.000448633 0.000326072 11 10 -382.0519245505 -0.0000001726 0.000181393 0.000111825 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 -382.0506345811 0.0012899694 0.000365764 0.000421479 13 12 -382.0506352652 -0.0000006841 0.000202546 0.000077309 14 13 -382.0506352976 -0.0000000324 0.000194473 0.000091672 15 14 -382.0506353261 -0.0000000285 0.000078406 0.000043080 16 15 -382.0506353329 -0.0000000068 0.000008318 0.000006379 17 16 -382.0506353331 -0.0000000002 0.000000691 0.000000474 ----------------- DENSITY CONVERGED ----------------- FINAL U-B3LYP ENERGY IS -382.0506353331 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262594550 TOTAL ELECTRON NUMBER = 69.9994041522 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 BU AG BU AG AG 1 C 1 S -0.000179 0.000193 0.008121 -0.008115 -0.000287 2 C 1 S -0.000471 0.000474 0.007619 -0.007617 -0.000050 3 C 1 X 0.000281 -0.000288 -0.003442 0.003441 0.000009 4 C 1 Y 0.000007 -0.000006 0.003046 -0.003046 0.000034 5 C 1 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C 2 S 0.000179 0.000193 -0.008121 -0.008115 -0.000287 7 C 2 S 0.000471 0.000474 -0.007619 -0.007617 -0.000050 8 C 2 X 0.000281 0.000288 -0.003442 -0.003441 -0.000009 9 C 2 Y 0.000007 0.000006 0.003046 0.003046 -0.000034 10 C 2 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 3 S -0.027055 -0.027420 0.699777 0.699692 -0.000805 12 C 3 S -0.006710 -0.006779 0.030786 0.030768 -0.000042 13 C 3 X -0.003973 -0.004012 -0.001086 -0.001096 -0.000033 14 C 3 Y -0.000905 -0.000913 0.000751 0.000749 0.000108 15 C 3 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 C 4 S 0.027055 -0.027420 -0.699777 0.699692 -0.000805 17 C 4 S 0.006710 -0.006779 -0.030786 0.030768 -0.000042 18 C 4 X -0.003973 0.004012 -0.001086 0.001096 0.000033 19 C 4 Y -0.000905 0.000913 0.000751 -0.000749 -0.000108 20 C 4 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 21 C 5 S 0.699296 0.699293 0.027511 0.027744 0.003164 22 C 5 S 0.031568 0.031360 -0.004098 -0.004056 -0.000783 23 C 5 X 0.000908 0.000632 0.004163 0.004131 0.000548 24 C 5 Y 0.000020 -0.000032 0.000669 0.000654 -0.005256 25 C 5 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C 6 S -0.699296 0.699293 -0.027511 0.027744 0.003164 27 C 6 S -0.031568 0.031360 0.004098 -0.004056 -0.000783 28 C 6 X 0.000908 -0.000632 0.004163 -0.004131 -0.000548 29 C 6 Y 0.000020 0.000032 0.000669 -0.000654 0.005256 30 C 6 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 31 C 7 S -0.018919 -0.019391 -0.011739 -0.014706 -0.439535 32 C 7 S -0.007746 -0.006930 -0.000679 -0.000684 -0.024455 33 C 7 X 0.002628 0.002997 -0.000019 0.000063 -0.003664 34 C 7 Y -0.003534 -0.003322 -0.000133 -0.000189 -0.001021 35 C 7 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 36 C 8 S 0.018919 -0.019391 0.011739 -0.014706 -0.439535 37 C 8 S 0.007746 -0.006930 0.000679 -0.000684 -0.024455 38 C 8 X 0.002628 -0.002997 -0.000019 -0.000063 0.003664 39 C 8 Y -0.003534 0.003322 -0.000133 0.000189 0.001021 40 C 8 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 C 9 S 0.019229 -0.019559 0.009598 -0.010999 0.544784 42 C 9 S 0.007710 -0.006873 0.000548 -0.000421 0.028104 43 C 9 X 0.001323 -0.001753 -0.000096 -0.000006 -0.003239 44 C 9 Y 0.004169 -0.004069 0.000129 -0.000211 -0.000074 45 C 9 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 46 C 10 S -0.019229 -0.019559 -0.009598 -0.010999 0.544784 47 C 10 S -0.007710 -0.006873 -0.000548 -0.000421 0.028104 48 C 10 X 0.001323 0.001753 -0.000096 0.000006 0.003239 49 C 10 Y 0.004169 0.004069 0.000129 0.000211 0.000074 50 C 10 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000 51 H 11 S 0.000028 -0.000027 -0.000217 0.000217 -0.000004 52 H 12 S -0.000028 -0.000027 0.000217 0.000217 -0.000004 53 H 13 S 0.000149 -0.000141 -0.000186 0.000187 0.000155 54 H 14 S -0.000149 -0.000141 0.000186 0.000187 0.000155 55 H 15 S 0.000323 0.000334 -0.006419 -0.006417 -0.000004 56 H 16 S -0.000323 0.000334 0.006419 -0.006417 -0.000004 57 H 17 S 0.000336 0.000223 0.000102 0.000108 0.004065 58 H 18 S -0.000336 0.000223 -0.000102 0.000108 0.004065 59 H 19 S -0.000334 0.000223 0.000044 -0.000058 -0.005044 60 H 20 S 0.000334 0.000223 -0.000044 -0.000058 -0.005044 6 7 8 9 10 -10.0029 -10.0022 -10.0021 -9.9882 -9.9882 BU BU AG BU AG 1 C 1 S -0.000934 -0.000216 -0.001150 0.700477 0.700477 2 C 1 S -0.000278 0.000026 -0.000326 0.030866 0.030865 3 C 1 X 0.000142 -0.000010 0.000184 -0.000936 -0.000935 4 C 1 Y -0.000027 0.000052 -0.000053 0.000889 0.000889 5 C 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 6 C 2 S 0.000934 0.000216 -0.001150 -0.700477 0.700477 7 C 2 S 0.000278 -0.000026 -0.000326 -0.030866 0.030865 8 C 2 X 0.000142 -0.000010 -0.000184 -0.000936 0.000935 9 C 2 Y -0.000027 0.000052 0.000053 0.000889 -0.000889 10 C 2 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 11 C 3 S -0.013731 0.003323 0.017291 -0.009014 0.009018 12 C 3 S -0.000730 0.000172 0.000751 0.006893 -0.006893 13 C 3 X 0.000053 -0.000024 -0.000187 -0.003378 0.003378 14 C 3 Y -0.000055 -0.000008 0.000024 0.003084 -0.003083 15 C 3 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 4 S 0.013731 -0.003323 0.017291 0.009014 0.009018 17 C 4 S 0.000730 -0.000172 0.000751 -0.006893 -0.006893 18 C 4 X 0.000053 -0.000024 0.000187 -0.003378 -0.003378 19 C 4 Y -0.000055 -0.000008 -0.000024 0.003084 0.003083 20 C 4 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 21 C 5 S -0.028759 0.003559 0.029519 -0.000176 0.000177 22 C 5 S 0.008159 -0.001066 -0.007496 -0.000159 0.000158 23 C 5 X 0.003085 -0.001264 -0.003077 0.000049 -0.000048 24 C 5 Y 0.001209 0.005009 0.000037 -0.000023 0.000024 25 C 5 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 6 S 0.028759 -0.003559 0.029519 0.000176 0.000177 27 C 6 S -0.008159 0.001066 -0.007496 0.000159 0.000158 28 C 6 X 0.003085 -0.001264 0.003077 0.000049 0.000048 29 C 6 Y 0.001209 0.005009 -0.000037 -0.000023 -0.000024 30 C 6 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 7 S -0.426807 0.554945 0.544894 -0.000276 0.000567 32 C 7 S -0.024162 0.020486 0.019816 0.000003 -0.000061 33 C 7 X -0.003842 -0.002240 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0.411044 -0.395891 44 C 9 Y -0.172787 -0.021832 -0.046630 0.435995 0.496518 45 C 9 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000 46 C 10 S -0.031817 0.016583 -0.020740 -0.007584 0.056755 47 C 10 S 0.218889 -0.120170 0.154837 0.051450 -0.413834 48 C 10 X 0.305166 -0.449262 -0.214110 -0.411044 -0.395891 49 C 10 Y 0.172787 0.021832 -0.046630 -0.435995 0.496518 50 C 10 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000 51 H 11 S -0.330704 -0.115750 0.093271 -0.047885 0.064756 52 H 12 S -0.330704 -0.115750 -0.093271 -0.047885 -0.064756 53 H 13 S 0.289381 0.262894 0.010069 -0.032485 -0.137209 54 H 14 S 0.289381 0.262894 -0.010069 -0.032485 0.137209 55 H 15 S 0.314997 0.147302 0.170958 0.157538 0.048111 56 H 16 S 0.314997 0.147302 -0.170958 0.157538 -0.048111 57 H 17 S -0.209840 -0.041527 0.020833 -0.007351 -0.269652 58 H 18 S -0.209840 -0.041527 -0.020833 -0.007351 0.269652 59 H 19 S -0.057128 -0.196090 0.104481 0.039214 0.277857 60 H 20 S -0.057128 -0.196090 -0.104481 0.039214 -0.277857 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 51.86 TOTAL CPU TIME = 52.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.5 SECONDS, CPU UTILIZATION IS 99.45% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (UHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.6401854421 TWO ELECTRON ENERGY = 572.6525487138 NUCLEAR REPULSION ENERGY = 445.9370013952 ------------------ TOTAL ENERGY = -382.0506353331 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525487138 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4834747708 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370013952 ------------------ TOTAL POTENTIAL ENERGY = -757.8939246617 TOTAL KINETIC ENERGY = 375.8432893287 VIRIAL RATIO (V/T) = 2.0165157825 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 -0.000435 -0.000435 0.000000 2 0.000000 0.000000 -0.000435 -0.000435 0.000000 3 0.000484 0.000503 0.500057 0.499932 0.000001 4 0.000484 0.000503 0.500057 0.499932 0.000001 5 0.499514 0.499458 0.000456 0.000471 -0.000285 6 0.499514 0.499458 0.000456 0.000471 -0.000285 7 -0.000008 0.000014 0.000140 0.000220 0.197342 8 -0.000008 0.000014 0.000140 0.000220 0.197342 9 0.000007 0.000024 0.000093 0.000122 0.303232 10 0.000007 0.000024 0.000093 0.000122 0.303232 11 0.000000 0.000000 0.000001 0.000001 0.000000 12 0.000000 0.000000 0.000001 0.000001 0.000000 13 -0.000000 -0.000000 0.000001 0.000001 0.000000 14 -0.000000 -0.000000 0.000001 0.000001 0.000000 15 0.000001 0.000001 -0.000312 -0.000312 0.000000 16 0.000001 0.000001 -0.000312 -0.000312 0.000000 17 0.000001 0.000001 0.000000 -0.000000 -0.000111 18 0.000001 0.000001 0.000000 -0.000000 -0.000111 19 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0.031337 0.002969 18 0.008772 0.002817 0.001684 0.031337 0.002969 19 0.008881 0.003764 0.000734 0.026297 0.007986 20 0.008881 0.003764 0.000734 0.026297 0.007986 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.081132 0.021550 0.121047 0.055064 0.088778 2 0.081132 0.021550 0.121047 0.055064 0.088778 3 0.086546 0.019719 0.130247 0.042030 0.100999 4 0.086546 0.019719 0.130247 0.042030 0.100999 5 0.098185 0.112608 0.043410 0.065197 0.046687 6 0.098185 0.112608 0.043410 0.065197 0.046687 7 0.062383 0.140794 0.024284 0.085227 0.072259 8 0.062383 0.140794 0.024284 0.085227 0.072259 9 0.078862 0.113377 0.024154 0.116249 0.048480 10 0.078862 0.113377 0.024154 0.116249 0.048480 11 0.023022 0.010431 0.032227 0.018512 0.000771 12 0.023022 0.010431 0.032227 0.018512 0.000771 13 0.026258 0.001026 0.054137 0.017218 0.055793 14 0.026258 0.001026 0.054137 0.017218 0.055793 15 0.015510 0.002597 0.059179 0.024431 0.039630 16 0.015510 0.002597 0.059179 0.024431 0.039630 17 0.000952 0.062759 0.004770 0.020171 0.031706 18 0.000952 0.062759 0.004770 0.020171 0.031706 19 0.027152 0.015139 0.006544 0.055901 0.014898 20 0.027152 0.015139 0.006544 0.055901 0.014898 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.095897 0.040226 0.104287 0.181506 0.009253 2 0.095897 0.040226 0.104287 0.181506 0.009253 3 0.106182 0.026988 0.053709 0.110142 0.007227 4 0.106182 0.026988 0.053709 0.110142 0.007227 5 0.062600 0.057637 0.108324 0.004640 0.018126 6 0.062600 0.057637 0.108324 0.004640 0.018126 7 0.063104 0.106780 0.023061 0.015141 0.175717 8 0.063104 0.106780 0.023061 0.015141 0.175717 9 0.048719 0.091754 0.102394 0.034817 0.129394 10 0.048719 0.091754 0.102394 0.034817 0.129394 11 0.052522 0.017011 0.010713 0.102497 0.000308 12 0.052522 0.017011 0.010713 0.102497 0.000308 13 0.008475 0.002631 0.068876 0.000676 0.003827 14 0.008475 0.002631 0.068876 0.000676 0.003827 15 0.040767 0.001172 0.000223 0.031789 0.000345 16 0.040767 0.001172 0.000223 0.031789 0.000345 17 0.016350 0.076707 0.001943 0.000021 0.089283 18 0.016350 0.076707 0.001943 0.000021 0.089283 19 0.005384 0.079093 0.026470 0.018772 0.066522 20 0.005384 0.079093 0.026470 0.018772 0.066522 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.104456 0.128678 0.013080 0.079164 0.027311 2 0.104456 0.128678 0.013080 0.079164 0.027311 3 0.101619 0.074177 0.046528 0.099823 0.082089 4 0.101619 0.074177 0.046528 0.099823 0.082089 5 0.081763 0.015909 0.171760 0.085140 0.106809 6 0.081763 0.015909 0.171760 0.085140 0.106809 7 0.084733 0.048230 0.134608 0.007894 0.112858 8 0.084733 0.048230 0.134608 0.007894 0.112858 9 0.058930 0.031789 0.134024 0.027641 0.075582 10 0.058930 0.031789 0.134024 0.027641 0.075582 11 0.033613 0.025450 0.000000 0.052558 0.021029 12 0.033613 0.025450 0.000000 0.052558 0.021029 13 0.003824 0.092905 0.000000 0.062379 0.003076 14 0.003824 0.092905 0.000000 0.062379 0.003076 15 0.028060 0.051428 0.000000 0.079562 0.005035 16 0.028060 0.051428 0.000000 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0.000000 0.000000 0.000000 0.000000 17 0.075126 0.000000 0.000000 0.000000 0.000000 18 0.075126 0.000000 0.000000 0.000000 0.000000 19 0.025359 0.000000 0.000000 0.000000 0.000000 20 0.025359 0.000000 0.000000 0.000000 0.000000 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 -0.000435 -0.000435 0.000000 2 0.000000 0.000000 -0.000435 -0.000435 0.000000 3 0.000484 0.000503 0.500057 0.499932 0.000001 4 0.000484 0.000503 0.500057 0.499932 0.000001 5 0.499514 0.499458 0.000456 0.000471 -0.000285 6 0.499514 0.499458 0.000456 0.000471 -0.000285 7 -0.000008 0.000014 0.000140 0.000220 0.197342 8 -0.000008 0.000014 0.000140 0.000220 0.197342 9 0.000007 0.000024 0.000093 0.000122 0.303232 10 0.000007 0.000024 0.000093 0.000122 0.303232 11 0.000000 0.000000 0.000001 0.000001 0.000000 12 0.000000 0.000000 0.000001 0.000001 0.000000 13 -0.000000 -0.000000 0.000001 0.000001 0.000000 14 -0.000000 -0.000000 0.000001 0.000001 0.000000 15 0.000001 0.000001 -0.000312 -0.000312 0.000000 16 0.000001 0.000001 -0.000312 -0.000312 0.000000 17 0.000001 0.000001 0.000000 -0.000000 -0.000111 18 0.000001 0.000001 0.000000 -0.000000 -0.000111 19 0.000001 0.000001 -0.000000 -0.000000 -0.000179 20 0.000001 0.000001 -0.000000 -0.000000 -0.000179 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000001 0.000000 0.000001 0.501060 0.501060 2 0.000001 0.000000 0.000001 0.501060 0.501060 3 0.000194 0.000011 0.000306 -0.000435 -0.000435 4 0.000194 0.000011 0.000306 -0.000435 -0.000435 5 0.000334 -0.000299 0.000363 0.000000 0.000000 6 0.000334 -0.000299 0.000363 0.000000 0.000000 7 0.186142 0.314029 0.302735 0.000000 0.000000 8 0.186142 0.314029 0.302735 0.000000 0.000000 9 0.313623 0.186585 0.196938 0.000001 0.000001 10 0.313623 0.186585 0.196938 0.000001 0.000001 11 -0.000000 0.000000 -0.000000 -0.000313 -0.000313 12 -0.000000 0.000000 -0.000000 -0.000313 -0.000313 13 0.000000 0.000000 0.000000 -0.000313 -0.000313 14 0.000000 0.000000 0.000000 -0.000313 -0.000313 15 -0.000000 -0.000000 -0.000001 0.000000 0.000000 16 -0.000000 -0.000000 -0.000001 0.000000 0.000000 17 -0.000107 -0.000202 -0.000203 -0.000000 -0.000000 18 -0.000107 -0.000202 -0.000203 -0.000000 -0.000000 19 -0.000187 -0.000124 -0.000138 0.000000 0.000000 20 -0.000187 -0.000124 -0.000138 0.000000 0.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.010202 0.091882 0.175375 0.002561 0.137494 2 0.010202 0.091882 0.175375 0.002561 0.137494 3 0.037373 0.163077 0.178109 0.002960 0.075642 4 0.037373 0.163077 0.178109 0.002960 0.075642 5 0.157987 0.135980 0.029992 0.048324 0.113908 6 0.157987 0.135980 0.029992 0.048324 0.113908 7 0.136339 0.032547 0.029519 0.207718 0.044369 8 0.136339 0.032547 0.029519 0.207718 0.044369 9 0.135958 0.036376 0.026760 0.179348 0.071950 10 0.135958 0.036376 0.026760 0.179348 0.071950 11 0.000494 0.007254 0.019296 0.000256 0.024285 12 0.000494 0.007254 0.019296 0.000256 0.024285 13 0.000968 0.009100 0.018629 0.000814 0.017289 14 0.000968 0.009100 0.018629 0.000814 0.017289 15 0.003026 0.017201 0.019901 0.000386 0.004107 16 0.003026 0.017201 0.019901 0.000386 0.004107 17 0.008772 0.002817 0.001684 0.031337 0.002969 18 0.008772 0.002817 0.001684 0.031337 0.002969 19 0.008881 0.003764 0.000734 0.026297 0.007986 20 0.008881 0.003764 0.000734 0.026297 0.007986 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.081132 0.021550 0.121047 0.055064 0.088778 2 0.081132 0.021550 0.121047 0.055064 0.088778 3 0.086546 0.019719 0.130247 0.042030 0.100999 4 0.086546 0.019719 0.130247 0.042030 0.100999 5 0.098185 0.112608 0.043410 0.065197 0.046687 6 0.098185 0.112608 0.043410 0.065197 0.046687 7 0.062383 0.140794 0.024284 0.085227 0.072259 8 0.062383 0.140794 0.024284 0.085227 0.072259 9 0.078862 0.113377 0.024154 0.116249 0.048480 10 0.078862 0.113377 0.024154 0.116249 0.048480 11 0.023022 0.010431 0.032227 0.018512 0.000771 12 0.023022 0.010431 0.032227 0.018512 0.000771 13 0.026258 0.001026 0.054137 0.017218 0.055793 14 0.026258 0.001026 0.054137 0.017218 0.055793 15 0.015510 0.002597 0.059179 0.024431 0.039630 16 0.015510 0.002597 0.059179 0.024431 0.039630 17 0.000952 0.062759 0.004770 0.020171 0.031706 18 0.000952 0.062759 0.004770 0.020171 0.031706 19 0.027152 0.015139 0.006544 0.055901 0.014898 20 0.027152 0.015139 0.006544 0.055901 0.014898 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.095897 0.040226 0.104287 0.181506 0.009253 2 0.095897 0.040226 0.104287 0.181506 0.009253 3 0.106182 0.026988 0.053709 0.110142 0.007227 4 0.106182 0.026988 0.053709 0.110142 0.007227 5 0.062600 0.057637 0.108324 0.004640 0.018126 6 0.062600 0.057637 0.108324 0.004640 0.018126 7 0.063104 0.106780 0.023061 0.015141 0.175717 8 0.063104 0.106780 0.023061 0.015141 0.175717 9 0.048719 0.091754 0.102394 0.034817 0.129394 10 0.048719 0.091754 0.102394 0.034817 0.129394 11 0.052522 0.017011 0.010713 0.102497 0.000308 12 0.052522 0.017011 0.010713 0.102497 0.000308 13 0.008475 0.002631 0.068876 0.000676 0.003827 14 0.008475 0.002631 0.068876 0.000676 0.003827 15 0.040767 0.001172 0.000223 0.031789 0.000345 16 0.040767 0.001172 0.000223 0.031789 0.000345 17 0.016350 0.076707 0.001943 0.000021 0.089283 18 0.016350 0.076707 0.001943 0.000021 0.089283 19 0.005384 0.079093 0.026470 0.018772 0.066522 20 0.005384 0.079093 0.026470 0.018772 0.066522 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.104456 0.128678 0.013080 0.079164 0.027311 2 0.104456 0.128678 0.013080 0.079164 0.027311 3 0.101619 0.074177 0.046528 0.099823 0.082089 4 0.101619 0.074177 0.046528 0.099823 0.082089 5 0.081763 0.015909 0.171760 0.085140 0.106809 6 0.081763 0.015909 0.171760 0.085140 0.106809 7 0.084733 0.048230 0.134608 0.007894 0.112858 8 0.084733 0.048230 0.134608 0.007894 0.112858 9 0.058930 0.031789 0.134024 0.027641 0.075582 10 0.058930 0.031789 0.134024 0.027641 0.075582 11 0.033613 0.025450 0.000000 0.052558 0.021029 12 0.033613 0.025450 0.000000 0.052558 0.021029 13 0.003824 0.092905 0.000000 0.062379 0.003076 14 0.003824 0.092905 0.000000 0.062379 0.003076 15 0.028060 0.051428 0.000000 0.079562 0.005035 16 0.028060 0.051428 0.000000 0.079562 0.005035 17 0.000052 0.031336 0.000000 0.002514 0.000435 18 0.000052 0.031336 0.000000 0.002514 0.000435 19 0.002951 0.000097 0.000000 0.003326 0.065776 20 0.002951 0.000097 0.000000 0.003326 0.065776 31 32 33 34 35 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.016969 0.099714 0.214867 0.000108 0.175417 2 0.016969 0.099714 0.214867 0.000108 0.175417 3 0.039872 0.191005 0.207730 0.000000 0.053699 4 0.039872 0.191005 0.207730 0.000000 0.053699 5 0.112249 0.162630 0.000318 0.000038 0.161944 6 0.112249 0.162630 0.000318 0.000038 0.161944 7 0.064034 0.023228 0.039077 0.253168 0.050606 8 0.064034 0.023228 0.039077 0.253168 0.050606 9 0.104843 0.023423 0.038009 0.246685 0.058335 10 0.104843 0.023423 0.038009 0.246685 0.058335 11 0.008802 0.000000 0.000000 0.000000 0.000000 12 0.008802 0.000000 0.000000 0.000000 0.000000 13 0.014739 0.000000 0.000000 0.000000 0.000000 14 0.014739 0.000000 0.000000 0.000000 0.000000 15 0.038007 0.000000 0.000000 0.000000 0.000000 16 0.038007 0.000000 0.000000 0.000000 0.000000 17 0.075126 0.000000 0.000000 0.000000 0.000000 18 0.075126 0.000000 0.000000 0.000000 0.000000 19 0.025359 0.000000 0.000000 0.000000 0.000000 20 0.025359 0.000000 0.000000 0.000000 0.000000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C -0.000000 -0.000000 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C -0.000000 -0.000000 10 C -0.000000 -0.000000 11 H -0.000000 -0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H -0.000000 -0.000000 16 H -0.000000 -0.000000 17 H -0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 -0.000000 20 H -0.000000 -0.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99097 1.98568 2 C 1 S 1.17796 1.04744 3 C 1 X 0.98787 1.02542 4 C 1 Y 0.99136 1.02577 5 C 1 Z 1.00637 1.00718 6 C 2 S 1.99097 1.98568 7 C 2 S 1.17796 1.04744 8 C 2 X 0.98787 1.02542 9 C 2 Y 0.99136 1.02577 10 C 2 Z 1.00637 1.00718 11 C 3 S 1.99088 1.98539 12 C 3 S 1.16299 1.04816 13 C 3 X 0.93566 0.98649 14 C 3 Y 0.98876 1.02154 15 C 3 Z 0.99792 0.99730 16 C 4 S 1.99088 1.98539 17 C 4 S 1.16299 1.04816 18 C 4 X 0.93566 0.98649 19 C 4 Y 0.98876 1.02154 20 C 4 Z 0.99792 0.99730 21 C 5 S 1.99065 1.98480 22 C 5 S 1.14617 1.04751 23 C 5 X 0.92951 0.97549 24 C 5 Y 0.94464 0.99596 25 C 5 Z 0.99338 0.99247 26 C 6 S 1.99065 1.98480 27 C 6 S 1.14617 1.04751 28 C 6 X 0.92951 0.97549 29 C 6 Y 0.94464 0.99596 30 C 6 Z 0.99338 0.99247 31 C 7 S 1.99080 1.98530 32 C 7 S 1.16016 1.04650 33 C 7 X 0.95074 1.00346 34 C 7 Y 0.97351 1.00689 35 C 7 Z 1.00137 1.00169 36 C 8 S 1.99080 1.98530 37 C 8 S 1.16016 1.04650 38 C 8 X 0.95074 1.00346 39 C 8 Y 0.97351 1.00689 40 C 8 Z 1.00137 1.00169 41 C 9 S 1.99077 1.98525 42 C 9 S 1.15797 1.04421 43 C 9 X 0.96190 1.00752 44 C 9 Y 0.96537 1.00576 45 C 9 Z 1.00095 1.00136 46 C 10 S 1.99077 1.98525 47 C 10 S 1.15797 1.04421 48 C 10 X 0.96190 1.00752 49 C 10 Y 0.96537 1.00576 50 C 10 Z 1.00095 1.00136 51 H 11 S 0.92086 0.95507 52 H 12 S 0.92086 0.95507 53 H 13 S 0.92403 0.95707 54 H 14 S 0.92403 0.95707 55 H 15 S 0.92346 0.95907 56 H 16 S 0.92346 0.95907 57 H 17 S 0.92217 0.95790 58 H 18 S 0.92217 0.95790 59 H 19 S 0.92084 0.95636 60 H 20 S 0.92084 0.95636 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8498756 2 -0.0000000 4.8498756 3 -0.0000000 0.5860386 4.7985730 4 0.5860386 -0.0000000 0.0000001 4.7985730 5 0.0000001 -0.0237839 0.4118141 0.0000161 4.7787513 6 -0.0237839 0.0000001 0.0000161 0.4118141 -0.0098863 7 0.0000151 0.0006811 -0.0288368 0.0007473 0.4889649 8 0.0006811 0.0000151 0.0007473 -0.0288368 -0.0270723 9 -0.0040280 -0.0000068 0.0008236 -0.0241071 -0.0271786 10 -0.0000068 -0.0040280 -0.0241071 0.0008236 0.4881442 11 0.3882468 0.0000000 -0.0000000 -0.0239861 0.0000000 12 0.0000000 0.3882468 -0.0239861 -0.0000000 0.0013152 13 0.3859177 0.0000000 0.0000000 -0.0239501 -0.0000003 14 0.0000000 0.3859177 -0.0239501 0.0000000 -0.0035549 15 0.0000000 -0.0278031 0.3860964 -0.0000000 -0.0258867 16 -0.0278031 0.0000000 -0.0000000 0.3860964 -0.0000007 17 0.0000001 0.0000293 -0.0038827 -0.0000142 -0.0251579 18 0.0000293 0.0000001 -0.0000142 -0.0038827 0.0013313 19 -0.0006458 0.0000001 -0.0000152 -0.0031001 0.0013298 20 0.0000001 -0.0006458 -0.0031001 -0.0000152 -0.0247940 6 7 8 9 10 6 4.7787513 7 -0.0270723 4.8143385 8 0.4889649 -0.0108679 4.8143385 9 0.4881442 0.5088190 -0.0304962 4.8108120 10 -0.0271786 -0.0304962 0.5088190 -0.0105273 4.8108120 11 0.0013152 0.0000001 -0.0000156 0.0000186 0.0000001 12 0.0000000 -0.0000156 0.0000001 0.0000001 0.0000186 13 -0.0035549 -0.0000120 0.0000126 -0.0006070 -0.0000004 14 -0.0000003 0.0000126 -0.0000120 -0.0000004 -0.0006070 15 -0.0000007 -0.0039338 -0.0000168 0.0000218 0.0010790 16 -0.0258867 -0.0000168 -0.0039338 0.0010790 0.0000218 17 0.0013313 0.3879203 0.0000372 -0.0251750 0.0013319 18 -0.0251579 0.0000372 0.3879203 0.0013319 -0.0251750 19 -0.0247940 -0.0250498 0.0013459 0.3879988 0.0000328 20 0.0013298 0.0013459 -0.0250498 0.0000328 0.3879988 11 12 13 14 15 11 0.5840636 12 -0.0000000 0.5840636 13 -0.0236655 0.0000000 0.5872442 14 0.0000000 -0.0236655 -0.0000000 0.5872442 15 -0.0000000 -0.0051003 -0.0000000 0.0020553 0.5959145 16 -0.0051003 -0.0000000 0.0020553 -0.0000000 0.0000000 17 -0.0000000 -0.0000022 0.0000023 0.0000008 0.0010188 18 -0.0000022 -0.0000000 0.0000008 0.0000023 0.0000004 19 -0.0000172 -0.0000000 0.0005878 0.0000000 -0.0000016 20 -0.0000000 -0.0000172 0.0000000 0.0005878 0.0000194 16 17 18 19 20 16 0.5959145 17 0.0000004 0.5885279 18 0.0010188 0.0000019 0.5885279 19 0.0000194 -0.0037656 -0.0000339 0.5869439 20 -0.0000016 -0.0000339 -0.0037656 0.0000019 0.5869439 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.154537 -0.154537 6.091500 -0.091500 2 C 6.154537 -0.154537 6.091500 -0.091500 3 C 6.076217 -0.076217 6.038885 -0.038885 4 C 6.076217 -0.076217 6.038885 -0.038885 5 C 6.004351 -0.004351 5.996230 0.003770 6 C 6.004351 -0.004351 5.996230 0.003770 7 C 6.076581 -0.076581 6.043828 -0.043828 8 C 6.076581 -0.076581 6.043828 -0.043828 9 C 6.076955 -0.076955 6.044092 -0.044092 10 C 6.076955 -0.076955 6.044092 -0.044092 11 H 0.920857 0.079143 0.955069 0.044931 12 H 0.920857 0.079143 0.955069 0.044931 13 H 0.924031 0.075969 0.957067 0.042933 14 H 0.924031 0.075969 0.957067 0.042933 15 H 0.923463 0.076537 0.959069 0.040931 16 H 0.923463 0.076537 0.959069 0.040931 17 H 0.922171 0.077829 0.957898 0.042102 18 H 0.922171 0.077829 0.957898 0.042102 19 H 0.920837 0.079163 0.956362 0.043638 20 H 0.920837 0.079163 0.956362 0.043638 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 1.344 1.901 1 11 1.097 0.969 1 13 1.096 0.966 2 3 1.344 1.901 2 12 1.097 0.969 2 14 1.096 0.966 3 5 1.498 1.066 3 15 1.101 0.959 4 6 1.498 1.066 4 16 1.101 0.959 5 6 2.868 0.099 5 7 1.422 1.363 5 10 1.422 1.365 6 8 1.422 1.363 6 9 1.422 1.365 7 8 2.809 0.099 7 9 1.402 1.465 7 17 1.099 0.961 8 10 1.402 1.465 8 18 1.099 0.961 9 10 2.815 0.102 9 19 1.097 0.959 10 20 1.097 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.965 3.965 0.000 2 C 3.965 3.965 0.000 3 C 3.968 3.968 -0.000 4 C 3.968 3.968 -0.000 5 C 3.973 3.973 -0.000 6 C 3.973 3.973 -0.000 7 C 3.969 3.969 0.000 8 C 3.969 3.969 0.000 9 C 3.970 3.970 -0.000 10 C 3.970 3.970 -0.000 11 H 0.994 0.994 -0.000 12 H 0.994 0.994 -0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 H 0.994 0.994 -0.000 16 H 0.994 0.994 -0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 -0.000 20 H 0.994 0.994 -0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.0000000 38.61426 38.61426 2 C 6.0 0.0000000 38.61426 38.61426 3 C 6.0 0.0000000 38.61466 38.61466 4 C 6.0 0.0000000 38.61466 38.61466 5 C 6.0 -0.0000000 38.60002 38.60002 6 C 6.0 -0.0000000 38.60002 38.60002 7 C 6.0 0.0000000 38.61109 38.61109 8 C 6.0 0.0000000 38.61109 38.61109 9 C 6.0 0.0000000 38.60674 38.60674 10 C 6.0 0.0000000 38.60674 38.60674 11 H 1.0 -0.0000000 0.17765 0.17765 12 H 1.0 -0.0000000 0.17765 0.17765 13 H 1.0 -0.0000000 0.17833 0.17833 14 H 1.0 -0.0000000 0.17833 0.17833 15 H 1.0 -0.0000000 0.17944 0.17944 16 H 1.0 -0.0000000 0.17944 0.17944 17 H 1.0 -0.0000000 0.17842 0.17842 18 H 1.0 -0.0000000 0.17842 0.17842 19 H 1.0 -0.0000000 0.17837 0.17837 20 H 1.0 -0.0000000 0.17837 0.17837 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 52.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.5 SECONDS, CPU UTILIZATION IS 99.45% 721367 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Apr 6 17:20:50 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 52.07 + 0.248 = 52.255 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node venus were: -rw-r--r-- 1 xaverw xaverw 119052 6. Apr 17:20 /home/xaverw/rechnungen/scratch/dvb_sp_un.dat -rw-r--r-- 1 xaverw xaverw 587 6. Apr 17:19 /home/xaverw/rechnungen/scratch/dvb_sp_un.F05 -rw-r--r-- 1 xaverw xaverw 4320384 6. Apr 17:19 /home/xaverw/rechnungen/scratch/dvb_sp_un.F08 -rw-r--r-- 1 xaverw xaverw 1341520 6. Apr 17:20 /home/xaverw/rechnungen/scratch/dvb_sp_un.F10 Mi 6. Apr 17:20:53 CEST 2011 0.0u 0.0s 0:55.59 0.2% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicPCGAMESS/0000775000175000017500000000000012106006317016435 5ustar noelnoel00000000000000cclib-1.1/data/GAMESS/basicPCGAMESS/C_bigbasis.out0000664000175000017500000016361512106006162021225 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 19:22:53 LT 25-JUN-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=ENERGY NPRINT=3 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 NFFUNC=1 DIFFSP=.true. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>c atom INPUT CARD>dnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 1 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- c atom THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.000 IYY= 0.000 IZZ= 0.000 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C 1 C 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 3047.524880 0.536345 ( 0.001835) 1 S 2 457.369518 0.989452 ( 0.014037) 1 S 3 103.948685 1.597283 ( 0.068843) 1 S 4 29.210155 2.079187 ( 0.232184) 1 S 5 9.286663 1.774174 ( 0.467941) 1 S 6 3.163927 0.612580 ( 0.362312) 2 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 2 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 2 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 3 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 4 L 11 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000) 5 D 12 0.800000 1.113825 ( 1.000000) 6 F 13 0.800000 0.891060 ( 1.000000) TOTAL NUMBER OF SHELLS = 6 TOTAL NUMBER OF BASIS FUNCTIONS = 29 NUMBER OF ELECTRONS = 6 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 3 NUMBER OF OCCUPIED ORBITALS (BETA ) = 3 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 7 AU = 1 B3U = 6 B3G = 1 B1G = 1 B1U = 6 B2U = 6 B2G = 1 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 46.36%, TOTAL = 77.26% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.219059 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 1 S 0.184261 0.812273 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.569754 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.569754 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.569754 10 C 1 S 0.069772 0.402091 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.000000 0.164679 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.164679 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.164679 14 C 1 XX 0.079103 0.710235 0.000000 0.000000 0.000000 15 C 1 YY 0.079103 0.710235 0.000000 0.000000 0.000000 16 C 1 ZZ 0.079103 0.710235 0.000000 0.000000 0.000000 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.774993 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.000000 0.774993 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.774993 23 C XXY 0.000000 0.000000 0.000000 0.577646 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.577646 25 C YYX 0.000000 0.000000 0.577646 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.577646 27 C ZZX 0.000000 0.000000 0.577646 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000000 0.577646 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 6 C 1 S 1.000000 7 C 1 X 0.000000 1.000000 8 C 1 Y 0.000000 0.000000 1.000000 9 C 1 Z 0.000000 0.000000 0.000000 1.000000 10 C 1 S 0.727666 0.000000 0.000000 0.000000 1.000000 11 C 1 X 0.000000 0.588690 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.588690 0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.588690 0.000000 14 C 1 XX 0.629936 0.000000 0.000000 0.000000 0.323540 15 C 1 YY 0.629936 0.000000 0.000000 0.000000 0.323540 16 C 1 ZZ 0.629936 0.000000 0.000000 0.000000 0.323540 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.641045 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.641045 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.641045 0.000000 23 C XXY 0.000000 0.000000 0.477806 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.477806 0.000000 25 C YYX 0.000000 0.477806 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.477806 0.000000 27 C ZZX 0.000000 0.477806 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.477806 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 1 X 1.000000 12 C 1 Y 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0.000000 0.000000 26 27 28 29 26 C YYZ 1.000000 27 C ZZX 0.000000 1.000000 28 C ZZY 0.000000 0.000000 1.000000 29 C XYZ 0.000000 0.000000 0.000000 1.000000 BARE NUCLEUS HAMILTONIAN INTEGRALS (H=T+V) 1 2 3 4 5 1 C 1 S -17.945177 2 C 1 S -3.660437 -4.789210 3 C 1 X 0.000000 0.000000 -4.066529 4 C 1 Y 0.000000 0.000000 0.000000 -4.066529 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -4.066529 6 C 1 S -3.162935 -3.829169 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 -2.009897 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -2.009897 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 -2.009897 10 C 1 S -1.199691 -1.834325 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.000000 -0.584874 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 -0.584874 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.584874 14 C 1 XX -1.348993 -3.046866 0.000000 0.000000 0.000000 15 C 1 YY -1.348993 -3.046866 0.000000 0.000000 0.000000 16 C 1 ZZ -1.348993 -3.046866 0.000000 0.000000 0.000000 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0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 -1.122536 0.000000 14 C 1 XX -2.572110 0.000000 0.000000 0.000000 -1.302581 15 C 1 YY -2.572110 0.000000 0.000000 0.000000 -1.302581 16 C 1 ZZ -2.572110 0.000000 0.000000 0.000000 -1.302581 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 -1.869284 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 -1.869284 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 -1.869284 0.000000 23 C XXY 0.000000 0.000000 -1.393282 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 -1.393282 0.000000 25 C YYX 0.000000 -1.393282 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 -1.393282 0.000000 27 C ZZX 0.000000 -1.393282 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 -1.393282 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 1 X -1.226379 12 C 1 Y 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0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 26 C YYZ -1.381545 27 C ZZX 0.000000 -1.381545 28 C ZZY 0.000000 0.000000 -1.381545 29 C XYZ 0.000000 0.000000 0.000000 -0.314878 KINETIC ENERGY INTEGRALS 1 2 3 4 5 1 C 1 S 16.207568 2 C 1 S -1.247569 0.932246 3 C 1 X 0.000000 0.000000 2.178332 4 C 1 Y 0.000000 0.000000 0.000000 2.178332 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 2.178332 6 C 1 S 0.089950 0.306718 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.376673 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.376673 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.376673 10 C 1 S 0.009080 0.048660 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.000000 0.033561 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.033561 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.033561 14 C 1 XX -0.524817 0.520042 0.000000 0.000000 0.000000 15 C 1 YY -0.524817 0.520042 0.000000 0.000000 0.000000 16 C 1 ZZ -0.524817 0.520042 0.000000 0.000000 0.000000 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.765205 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.000000 0.765205 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.765205 23 C XXY 0.000000 0.000000 0.000000 0.570350 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.570350 25 C YYX 0.000000 0.000000 0.570350 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.570350 27 C ZZX 0.000000 0.000000 0.570350 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000000 0.570350 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 6 C 1 S 0.253072 7 C 1 X 0.000000 0.421786 8 C 1 Y 0.000000 0.000000 0.421786 9 C 1 Z 0.000000 0.000000 0.000000 0.421786 10 C 1 S 0.075909 0.000000 0.000000 0.000000 0.065700 11 C 1 X 0.000000 0.102352 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.102352 0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.102352 0.000000 14 C 1 XX 0.226288 0.000000 0.000000 0.000000 0.038835 15 C 1 YY 0.226288 0.000000 0.000000 0.000000 0.038835 16 C 1 ZZ 0.226288 0.000000 0.000000 0.000000 0.038835 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.408913 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.408913 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.408913 0.000000 23 C XXY 0.000000 0.000000 0.304786 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.304786 0.000000 25 C YYX 0.000000 0.304786 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.304786 0.000000 27 C ZZX 0.000000 0.304786 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.304786 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 1 X 0.109500 12 C 1 Y 0.000000 0.109500 13 C 1 Z 0.000000 0.000000 0.109500 14 C 1 XX 0.000000 0.000000 0.000000 1.733333 15 C 1 YY 0.000000 0.000000 0.000000 -0.133333 1.733333 16 C 1 ZZ 0.000000 0.000000 0.000000 -0.133333 -0.133333 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.039112 0.000000 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.039112 0.000000 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.039112 0.000000 0.000000 23 C XXY 0.000000 0.029153 0.000000 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.029153 0.000000 0.000000 25 C YYX 0.029153 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.029153 0.000000 0.000000 27 C ZZX 0.029153 0.000000 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.029153 0.000000 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 16 C 1 ZZ 1.733333 17 C 1 XY 0.000000 2.800000 18 C 1 XZ 0.000000 0.000000 2.800000 19 C 1 YZ 0.000000 0.000000 0.000000 2.800000 20 C XXX 0.000000 0.000000 0.000000 0.000000 1.680000 21 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.178885 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.178885 28 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C YYY 1.680000 22 C ZZZ 0.000000 1.680000 23 C XXY 0.178885 0.000000 2.533333 24 C XXZ 0.000000 0.178885 0.000000 2.533333 25 C YYX 0.000000 0.000000 0.000000 0.000000 2.533333 26 C YYZ 0.000000 0.178885 0.000000 0.133333 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.133333 28 C ZZY 0.178885 0.000000 0.133333 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 26 C YYZ 2.533333 27 C ZZX 0.000000 2.533333 28 C ZZY 0.000000 0.000000 2.533333 29 C XYZ 0.000000 0.000000 0.000000 3.600000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.09% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6294 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 3 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=AG 3=B2U 4=B1U 5=B3U 6=AG 7=AG 8=AG 9=AG 10=AG 11=AU 12=B3U 13=B3U ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 562.79%, TOTAL = 87.77% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 44437 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 435 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13330 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 55.53%, TOTAL = 81.05% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 78 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 14102 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -37.546081886 -37.546081886 0.203546022 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -37.594888570 -0.048806684 0.035428867 0.014553612 3 2 0 -37.595751042 -0.000862471 0.011437234 0.002515476 4 3 0 -37.595800907 -0.000049865 0.000915801 0.000408806 5 4 0 -37.595801495 -0.000000588 0.000395055 0.000118814 6 5 0 -37.595801546 -0.000000051 0.000020434 0.000011498 7 6 0 -37.595801546 0.000000000 0.000003382 0.000001606 8 7 0 -37.595801546 0.000000000 0.000000073 0.000000031 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -37.5958015457 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.3663 -0.7254 -0.3566 0.0209 0.0209 AG AG B2U B1U B3U 1 C 1 S 0.996256 -0.228173 0.000000 0.000000 0.000000 2 C 1 S 0.023083 0.501340 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.388205 4 C 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0.000000 0.000000 0.002249 0.000000 23 C XXY 0.000000 0.000000 0.001343 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.001006 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 -0.008147 26 C YYZ 0.000000 0.000000 0.000000 -0.008147 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.001006 28 C ZZY 0.000000 0.000000 0.001343 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.1082 0.1379 0.1645 0.1645 0.8017 AG B2U B1U B3U B2U 1 C 1 S 0.085191 0.000000 0.000000 0.000000 0.000000 2 C 1 S -0.081648 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.375234 0.000000 4 C 1 Y 0.000000 -0.209886 0.000000 0.000000 -0.833708 5 C 1 Z 0.000000 0.000000 -0.375234 0.000000 0.000000 6 C 1 S -0.926919 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 -0.751263 0.000000 8 C 1 Y 0.000000 -0.487574 0.000000 0.000000 1.531665 9 C 1 Z 0.000000 0.000000 -0.751263 0.000000 0.000000 10 C 1 S 1.442960 0.000000 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.000000 0.000000 1.060335 0.000000 12 C 1 Y 0.000000 1.178682 0.000000 0.000000 -0.549877 13 C 1 Z 0.000000 0.000000 1.060335 0.000000 0.000000 14 C 1 XX 0.022794 0.000000 0.000000 0.000000 0.000000 15 C 1 YY 0.028720 0.000000 0.000000 0.000000 0.000000 16 C 1 ZZ 0.022794 0.000000 0.000000 0.000000 0.000000 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.000000 0.041882 0.000000 21 C YYY 0.000000 0.044060 0.000000 0.000000 -0.239650 22 C ZZZ 0.000000 0.000000 0.041882 0.000000 0.000000 23 C XXY 0.000000 0.015552 0.000000 0.000000 -0.112954 24 C XXZ 0.000000 0.000000 0.018730 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.027484 0.000000 26 C YYZ 0.000000 0.000000 0.027484 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.018730 0.000000 28 C ZZY 0.000000 0.015552 0.000000 0.000000 -0.112954 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 0.8133 0.8133 0.9760 1.9453 1.9453 B1U B3U AG B2G AG 1 C 1 S 0.000000 0.000000 0.009813 0.000000 0.000000 2 C 1 S 0.000000 0.000000 -1.666130 0.000000 0.000000 3 C 1 X 0.000000 -0.884399 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z -0.884399 0.000000 0.000000 0.000000 0.000000 6 C 1 S 0.000000 0.000000 2.455153 0.000000 0.000000 7 C 1 X 0.000000 1.461166 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 1.461166 0.000000 0.000000 0.000000 0.000000 10 C 1 S 0.000000 0.000000 -0.845416 0.000000 0.000000 11 C 1 X 0.000000 -0.520640 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 Z -0.520640 0.000000 0.000000 0.000000 0.000000 14 C 1 XX 0.000000 0.000000 -0.135116 0.000000 -0.866025 15 C 1 YY 0.000000 0.000000 -0.120548 0.000000 0.000000 16 C 1 ZZ 0.000000 0.000000 -0.135116 0.000000 0.866025 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 1.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 -0.265372 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000 22 C ZZZ -0.265372 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C XXZ -0.118678 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 -0.111142 0.000000 0.000000 0.000000 26 C YYZ -0.111142 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 -0.118678 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 1.9649 1.9649 1.9738 3.0485 3.0485 B1G B3G AG B3U B1U 1 C 1 S 0.000000 0.000000 -0.004551 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.043421 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S 0.000000 0.000000 -0.011933 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 S 0.000000 0.000000 -0.000440 0.000000 0.000000 11 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XX 0.000000 0.000000 -0.515081 0.000000 0.000000 15 C 1 YY 0.000000 0.000000 0.984764 0.000000 0.000000 16 C 1 ZZ 0.000000 0.000000 -0.515081 0.000000 0.000000 17 C 1 XY 1.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 1.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.000000 -0.790569 0.000000 21 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 -0.790569 23 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 1.060660 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 1.060660 0.000000 28 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 3.0753 3.0753 3.0936 3.0936 3.1021 B1U B3U B2U AU B2U 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 -1.423044 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.133844 5 C 1 Z -1.423044 0.000000 0.000000 0.000000 0.000000 6 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 -0.614839 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.501896 9 C 1 Z -0.614839 0.000000 0.000000 0.000000 0.000000 10 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.181597 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.147618 13 C 1 Z 0.181597 0.000000 0.000000 0.000000 0.000000 14 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 1.556394 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.000000 0.000000 -0.363264 22 C ZZZ 1.556394 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 -0.866025 0.000000 -0.926738 24 C XXZ 0.696040 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.119406 0.000000 0.000000 0.000000 26 C YYZ 0.119406 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.696040 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.866025 0.000000 -0.926738 29 C XYZ 0.000000 0.000000 0.000000 1.000000 0.000000 26 27 28 29 3.1311 3.1311 3.1554 4.2818 B1U B3U B2U AG 1 C 1 S 0.000000 0.000000 0.000000 -0.448759 2 C 1 S 0.000000 0.000000 0.000000 3.136807 3 C 1 X 0.000000 -0.649878 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 -1.045216 0.000000 5 C 1 Z -0.649878 0.000000 0.000000 0.000000 6 C 1 S 0.000000 0.000000 0.000000 1.118652 7 C 1 X 0.000000 -0.286605 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 -0.471310 0.000000 9 C 1 Z -0.286605 0.000000 0.000000 0.000000 10 C 1 S 0.000000 0.000000 0.000000 -0.312278 11 C 1 X 0.000000 0.084092 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.137783 0.000000 13 C 1 Z 0.084092 0.000000 0.000000 0.000000 14 C 1 XX 0.000000 0.000000 0.000000 -1.782341 15 C 1 YY 0.000000 0.000000 0.000000 -1.796047 16 C 1 ZZ 0.000000 0.000000 0.000000 -1.782341 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.048795 0.000000 0.000000 21 C YYY 0.000000 0.000000 1.711706 0.000000 22 C ZZZ 0.048795 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 -0.050382 0.000000 24 C XXZ 0.021822 0.000000 0.000000 0.000000 25 C YYX 0.000000 1.263706 0.000000 0.000000 26 C YYZ 1.263706 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.021822 0.000000 0.000000 28 C ZZY 0.000000 0.000000 -0.050382 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 27.38%, TOTAL = 65.10% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -50.2950612831 TWO ELECTRON ENERGY = 12.6992597374 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -37.5958015457 ELECTRON-ELECTRON POTENTIAL ENERGY = 12.6992597374 NUCLEUS-ELECTRON POTENTIAL ENERGY = -87.8681309731 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -75.1688712357 TOTAL KINETIC ENERGY = 37.5730696899 VIRIAL RATIO (V/T) = 2.0006050040 MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5957560 5957995 5958401 5958430 5958836 5958865 5959271 5959300 LAST = 5959590 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5957560 5957995 5957996 5958431 5958460 5958461 5958491 5958926 5958955 5958956 LAST = 5959073 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 C 1 S 2.089178 2 C 1 S -0.040042 0.503750 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.807726 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S -0.050444 0.465851 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.333698 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 S -0.000643 0.011179 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.021448 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XX 0.000027 -0.006852 0.000000 0.000000 0.000000 15 C 1 YY 0.000032 -0.003127 0.000000 0.000000 0.000000 16 C 1 ZZ 0.000027 -0.006852 0.000000 0.000000 0.000000 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.000000 -0.025172 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 0.000000 0.000986 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000000 0.000986 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 6 C 1 S 0.655075 7 C 1 X 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.424686 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 10 C 1 S 0.023011 0.000000 0.000000 0.000000 0.001535 11 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.055595 0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XX -0.006855 0.000000 0.000000 0.000000 -0.000173 15 C 1 YY -0.003133 0.000000 0.000000 0.000000 -0.000079 16 C 1 ZZ -0.006855 0.000000 0.000000 0.000000 -0.000173 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 -0.015098 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 0.000591 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000591 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 1 X 0.000000 12 C 1 Y 0.000000 0.021001 13 C 1 Z 0.000000 0.000000 0.000000 14 C 1 XX 0.000000 0.000000 0.000000 0.000190 15 C 1 YY 0.000000 0.000000 0.000000 0.000029 0.000039 16 C 1 ZZ 0.000000 0.000000 0.000000 0.000063 0.000029 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 21 C YYY 0.000000 -0.001009 0.000000 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000040 0.000000 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000040 0.000000 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 16 C 1 ZZ 0.000190 17 C 1 XY 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 20 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 21 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000 22 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C YYY 0.001306 22 C ZZZ 0.000000 0.000000 23 C XXY -0.000031 0.000000 0.000004 24 C XXZ 0.000000 0.000000 0.000000 0.000000 25 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 26 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 28 C ZZY -0.000031 0.000000 0.000001 0.000000 0.000000 29 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 26 C YYZ 0.000000 27 C ZZX 0.000000 0.000000 28 C ZZY 0.000000 0.000000 0.000004 29 C XYZ 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99814 1.98852 2 C 1 S 0.92391 0.55355 3 C 1 X 0.00000 0.00000 4 C 1 Y 1.13967 0.75818 5 C 1 Z 0.00000 0.00000 6 C 1 S 1.07665 0.64831 7 C 1 X 0.00000 0.00000 8 C 1 Y 0.80006 0.59006 9 C 1 Z 0.00000 0.00000 10 C 1 S 0.03466 0.16927 11 C 1 X 0.00000 0.00000 12 C 1 Y 0.09711 0.13857 13 C 1 Z 0.00000 0.00000 14 C 1 XX -0.01357 0.21159 15 C 1 YY -0.00621 0.21717 16 C 1 ZZ -0.01357 0.21159 17 C 1 XY 0.00000 0.00000 18 C 1 XZ 0.00000 0.00000 19 C 1 YZ 0.00000 0.00000 20 C XXX 0.00000 0.00000 21 C YYY -0.04003 0.25429 22 C ZZZ 0.00000 0.00000 23 C XXY 0.00159 0.12944 24 C XXZ 0.00000 0.00000 25 C YYX 0.00000 0.00000 26 C YYZ 0.00000 0.00000 27 C ZZX 0.00000 0.00000 28 C ZZY 0.00159 0.12944 29 C XYZ 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 6.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.000000 6.000000 1 C 6.000000 0.000000 6.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5958401 IEMW = 5959706 IDENSA = 5960381 IDENSB = 5960816 LAST = 5961250 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.24% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.12% I/O STATISTICS: DATA READ TOTAL = 1.607 MB, DATA WRITTEN TOTAL = 0.932 MB 197295 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 19:22:53 LT 25-JUN-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_gopt_b.inp0000664000175000017500000000266512106006162021261 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=optimize NPRINT=3 $END $STATPT OPTTOL=1.0E-4 NSTEP=40 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cnh 2 C 6 -0.29126593 -1.36424454 0.00000000 C 6 -1.32704602 -0.42995272 0.00000000 C 6 -1.03575481 0.93441021 0.00000000 C 6 0.29126593 1.36424454 0.00000000 C 6 1.32704602 0.42995272 0.00000000 C 6 1.03575481 -0.93441021 0.00000000 H 1 -2.37312674 -0.76885967 0.00000000 H 1 -1.85222338 1.67097105 0.00000000 H 1 2.37312674 0.76885967 0.00000000 H 1 1.85222338 -1.67097105 0.00000000 C 6 0.61280896 2.87030233 0.00000000 H 1 1.63138838 3.19801551 0.00000000 C 6 -0.61280896 -2.87030233 0.00000000 H 1 -1.63138838 -3.19801551 0.00000000 C 6 -0.38987895 3.78199526 0.00000000 H 1 -1.41038749 3.46033966 0.00000000 H 1 -0.16025589 4.82706619 0.00000000 C 6 0.38987895 -3.78199526 0.00000000 H 1 1.41038749 -3.46033966 0.00000000 H 1 0.16025589 -4.82706619 0.00000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_sp.inp0000664000175000017500000000266412106006162020430 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=ENERGY NPRINT=3 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cnh 2 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/CN_ir.in0000664000175000017500000000051512106006162017756 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 ICHARG=-1 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA cyanide ion cnv 4 C 6.0 0.0000000000 0.0000000000 0.0000000000 N 7.0 1.1100000000 0.0000000000 0.0000000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp2.inp0000664000175000017500000000027712106006162021051 0ustar noelnoel00000000000000 $contrl scftyp=rhf mplevl=2 runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=sto ngauss=3 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.out0000664000175000017500000006206112106006162022126 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 12:00:23 LT 24-FEB-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf mplevl=4 INPUT CARD> runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $mp4 sdtq=.true. $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> INPUT CARD> 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 130.709321 4.251943 ( 0.154329) 1 S 2 23.808866 4.112294 ( 0.535328) 1 S 3 6.443608 1.281623 ( 0.444635) 2 L 4 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 2 L 5 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 2 L 6 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) H 3 S 7 3.425251 0.276934 ( 0.154329) 3 S 8 0.623914 0.267839 ( 0.535328) 3 S 9 0.168855 0.083474 ( 0.444635) H 4 S 10 3.425251 0.276934 ( 0.154329) 4 S 11 0.623914 0.267839 ( 0.535328) 4 S 12 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 4 TOTAL NUMBER OF BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 4 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =ZMT ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------- MP4 CONTROL INFORMATION ----------------------- NCORE = 1 CUTOFF = 1.00E-09 TYPE = MP4(SDTQ) NWORD = 0 NUMBER OF CORE ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 133.52%, TOTAL = 333.76% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 321.60% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2464 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 300.94% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 215.28% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 7938 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.798153925 -74.798153925 0.585814625 0.000000000 2 1 0 -74.949987848 -0.151833923 0.180197674 0.000000000 3 2 0 -74.962690526 -0.012702678 0.060203035 0.000000000 4 3 0 -74.964083458 -0.001392933 0.020782027 0.000000000 5 4 0 -74.964285391 -0.000201932 0.007719362 0.000000000 6 0 0 -74.964320527 -0.000035136 0.005106733 0.000000000 7 1 0 -74.964328783 -0.000008256 0.000126896 0.000000000 8 2 0 -74.964328790 -0.000000007 0.000045747 0.000000000 9 3 0 -74.964328791 -0.000000001 0.000017697 0.000000000 10 4 0 -74.964328791 0.000000000 0.000007301 0.000000000 11 5 0 -74.964328791 0.000000000 0.000003237 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -74.9643287914 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521394 0.000000 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774268 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289063 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289063 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732625 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808915 7 H 3 S -0.775801 0.808915 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 122.14% -------------------------- ------------------------------------- RHF-MP4 ENERGY CALCULATION PROGRAM WRITTEN BY ALEX A. GRANOVSKY -------------------------- ------------------------------------- NCORE= 1 NOCC= 5 NAOS= 7 MEMORY REQUIREMENTS FOR MP4 INTEGRAL TRANSFORMATION MINIMUM= 10742 WORDS, USING 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 10945 WORDS, MAKING ONLY 1 INTEGRAL PASS STARTING MP4 INTEGRAL TRANSFORMATION... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 10945 WORDS. OPENING FILE DASORT WITH 20 LOGICAL RECORDS OF 16 WORDS DASORT WILL CONTAIN A MAXIMUM OF 20 PHYSICAL RECORDS OF LENGTH 64 WORDS PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH MP4 INTEGRAL TRANSFORMATION CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 22.30%, TOTAL = 69.95% EVALUATING CONTRIBUTION OF -Q- AND -G- MATRICES TO T(3)... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 418 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF -Q- AND -G- MATRICES CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 65.37% EVALUATING CONTRIBUTION OF NON-ACCD TERMS TO MP4 ENERGY... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 441 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF NON-ACCD TERMS CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 60.77% EVALUATING CONTRIBUTION OF ACCD TERMS TO MP4 ENERGY... MEMORY USED = 126 WORDS. ...DONE WITH CONTRIBUTION OF ACCD TERMS CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 351.30%, TOTAL = 68.91% CALCULATING AO INTEGRALS GATHERED IN TRIPLETS... -------------------- 2 ELECTRON INTEGRALS -------------------- TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... ...DONE WITH INTEGRALS IN TRIPLETS CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.43% EVALUATING CONTRIBUTION OF EXTERNAL EXCHANGE OPERATOR TO MP4 ENERGY... OPTIMAL PASS LENGTH .LE. 3 NUMBER OF PAIRS/PASS = 3 NUMBER OF PASSES = 1 MEMORY USED = 15594 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF EXTERNAL EXCHANGE OPERATOR CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.17% MEMORY REQUIREMENTS FOR MP4(T) ENERGY CALCULATION USING ENHANCED METHOD MINIMUM= 593 WORDS MAXIMUM= 785 WORDS FOR FULLY INCORE PROCESSING. EVALUATING CONTRIBUTION OF TRIPLE EXCITATIONS TO MP4 ENERGY... NUMBER OF BATCHES = 1 NUMBER OF DISK READS = 2 I/O BUFFERS USED = 2 + 3 MMM BUFFERS USED = 1 SUBMODE USED = 4 MEMORY USED = 785 WORDS. ...DONE WITH CONTRIBUTION OF TRIPLE EXCITATIONS CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 65.06% RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE E(RHF) = -74.9643287914 E(D,2) = -0.0379533037 E(MP2) = -75.0022820951 E(D,3) = -0.0105187937 E(D,2+3) = -0.0484720975 E(MP3) = -75.0128008888 E(S,4) = -0.0001125083 E(D,4) = -0.0033926678 E(D,2+3+4) = -0.0518647652 E(T,4) = -0.0000543970 E(R+Q,4) = 0.0002924548 E(SDTQ,4) = -0.0032671183 E(SDTQ,2+3+4)= -0.0517392158 E(MP4-SDTQ) = -75.0160680071 ..... DONE WITH MP4 ENERGY ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.90% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401714199 TWO ELECTRON ENERGY = 37.9888357200 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287914 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888357200 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570308169 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811881883 TOTAL KINETIC ENERGY = 74.5168593970 VIRIAL RATIO (V/T) = 2.0060049417 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8624990788 BARE H ENERGY= -121.8401714199 ELECTRONIC ENERGY = -83.8513352494 KINETIC ENERGY= 74.5168593970 N-N REPULSION= 8.8870069086 TOTAL ENERGY= -74.9643283408 SIGMA PART(1+2)= -76.0328764967 (K,V1,2)= 69.4593969449 -176.4390796761 30.9468062344 PI PART(1+2)= -7.8184587527 (K,V1,2)= 5.0574624520 -19.9179511408 7.0420299361 SIGMA SKELETON, ERROR= -67.1458695881 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001247 1.630155 1.056437 1.651376 2.000000 2 -0.000623 0.184923 0.471782 0.174312 0.000000 3 -0.000623 0.184923 0.471782 0.174312 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69743 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244427 2 0.2573860 0.6146364 3 0.2573860 -0.0416298 0.6146364 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.958 1 3 0.990 0.958 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.917 1.917 0.000 2 H 0.971 0.971 0.000 3 H 0.971 0.971 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673512 0.000000 1.673512 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.49% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.30% I/O STATISTICS: DATA READ TOTAL = 0.518 MB, DATA WRITTEN TOTAL = 0.616 MB 197289 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 12:00:23 LT 24-FEB-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_gopt_a.out0000664000175000017500000204607312106006162021304 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.2, build number 2068 * * Compiled on Friday, 21-09-2001, 00:37:32 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2001 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 1, Family 6, Model 8, Stepping 10 CPU Features : CMOV, MMX, SSE Data cache size : L1 16 KB, L2 128 KB Operating system successfully passed SSE support test. EXECUTION OF GAMESS BEGUN 19:09:50 LT 19-MAR-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=optimize $END INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=40 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6 -0.29126593 -1.36424454 0.00000000 INPUT CARD> C 6 -1.32704602 -0.42995272 0.00000000 INPUT CARD> C 6 -1.03575481 0.93441021 0.00000000 INPUT CARD> C 6 0.29126593 1.36424454 0.00000000 INPUT CARD> C 6 1.32704602 0.42995272 0.00000000 INPUT CARD> C 6 1.03575481 -0.93441021 0.00000000 INPUT CARD> H 1 -2.37312674 -0.76885967 0.00000000 INPUT CARD> H 1 -1.85222338 1.67097105 0.00000000 INPUT CARD> H 1 2.37312674 0.76885967 0.00000000 INPUT CARD> H 1 1.85222338 -1.67097105 0.00000000 INPUT CARD> C 6 0.61280896 2.87030233 0.00000000 INPUT CARD> H 1 1.63138838 3.19801551 0.00000000 INPUT CARD> C 6 -0.61280896 -2.87030233 0.00000000 INPUT CARD> H 1 -1.63138838 -3.19801551 0.00000000 INPUT CARD> C 6 -0.38987895 3.78199526 0.00000000 INPUT CARD> H 1 -1.41038749 3.46033966 0.00000000 INPUT CARD> H 1 -0.16025589 4.82706619 0.00000000 INPUT CARD> C 6 0.38987895 -3.78199526 0.00000000 INPUT CARD> H 1 1.41038749 -3.46033966 0.00000000 INPUT CARD> H 1 0.16025589 -4.82706619 0.00000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 110.383 IYY= 709.625 IZZ= 820.007 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.5811188317 0.5358294268 0.0000000000 C 6.0 2.5811188317 -0.5358294268 0.0000000000 C 6.0 -0.8266570180 2.5031199811 0.0000000000 C 6.0 0.8266570180 -2.5031199811 0.0000000000 C 6.0 1.7546858049 1.9672440476 0.0000000000 C 6.0 -1.7546858049 -1.9672440476 0.0000000000 H 1.0 -1.4782636034 4.4762736832 0.0000000000 H 1.0 1.4782636034 -4.4762736832 0.0000000000 H 1.0 3.1378391795 3.5179901351 0.0000000000 H 1.0 -3.1378391795 -3.5179901351 0.0000000000 C 6.0 5.4305450229 -1.1273583347 0.0000000000 C 6.0 -5.4305450229 1.1273583347 0.0000000000 H 1.0 6.0607049848 -3.0486625318 0.0000000000 H 1.0 -6.0607049848 3.0486625318 0.0000000000 C 6.0 7.1426553416 0.7771566367 0.0000000000 C 6.0 -7.1426553416 -0.7771566367 0.0000000000 H 1.0 6.5239217539 2.7021709984 0.0000000000 H 1.0 -6.5239217539 -2.7021709984 0.0000000000 H 1.0 9.1199745999 0.3544036681 0.0000000000 H 1.0 -9.1199745999 -0.3544036681 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.7899814 * 1.3948984 * 2.4162114 * 2 C 2.7899814 * 0.0000000 2.4162114 * 1.3948984 * 3 C 1.3948984 * 2.4162114 * 0.0000000 2.7899179 * 4 C 2.4162114 * 1.3948984 * 2.7899179 * 0.0000000 5 C 2.4162114 * 1.3948984 * 1.3951117 * 2.4160516 * 6 C 1.3948984 * 2.4162114 * 2.4160516 * 1.3951117 * 7 H 2.1653239 * 3.4130810 1.0996103 * 3.8895282 8 H 3.4130810 2.1653239 * 3.8895282 1.0996103 * 9 H 3.4130810 2.1653239 * 2.1655697 * 3.4128991 10 H 2.1653239 * 3.4130810 3.4128991 2.1655697 * 11 C 4.3299814 1.5400000 * 3.8281485 2.5427231 * 12 C 1.5400000 * 4.3299814 2.5427231 * 3.8281485 13 H 4.9508400 2.2712649 * 4.6812912 2.7847434 * 14 H 2.2712649 * 4.9508400 2.7847434 * 4.6812912 15 C 5.1471845 2.5118672 * 4.3149494 3.7661679 16 C 2.5118672 * 5.1471845 3.7661679 4.3149494 17 H 4.9526807 2.6998591 * 3.8911850 4.0837222 18 H 2.6998591 * 4.9526807 4.0837222 3.8911850 19 H 6.1926967 3.4921348 5.3849463 4.6418395 20 H 3.4921348 6.1926967 4.6418395 5.3849463 C C H H 1 C 2.4162114 * 1.3948984 * 2.1653239 * 3.4130810 2 C 1.3948984 * 2.4162114 * 3.4130810 2.1653239 * 3 C 1.3951117 * 2.4160516 * 1.0996103 * 3.8895282 4 C 2.4160516 * 1.3951117 * 3.8895282 1.0996103 * 5 C 0.0000000 2.7899179 * 2.1655697 * 3.4128991 6 C 2.7899179 * 0.0000000 3.4128991 2.1655697 * 7 H 2.1655697 * 3.4128991 0.0000000 4.9891385 8 H 3.4128991 2.1655697 * 4.9891385 0.0000000 9 H 1.0996103 * 3.8895282 2.4948175 * 4.3205773 10 H 3.8895282 1.0996103 * 4.3205773 2.4948175 * 11 C 2.5427231 * 3.8281485 4.7073678 2.7413099 * 12 C 3.8281485 2.5427231 * 2.7413099 * 4.7073678 13 H 3.4982227 4.1751313 5.6366870 2.5398767 * 14 H 4.1751313 3.4982227 2.5398767 * 5.6366870 15 C 2.9199137 * 4.9271607 4.9642273 4.0881764 16 C 4.9271607 2.9199137 * 4.0881764 4.9642273 17 H 2.5535601 * 5.0296559 4.3373948 4.6431718 18 H 5.0296559 2.5535601 * 4.6431718 4.3373948 19 H 3.9898959 5.8843056 6.0175729 4.7840430 20 H 5.8843056 3.9898959 4.7840430 6.0175729 H H C C 1 C 3.4130810 2.1653239 * 4.3299814 1.5400000 * 2 C 2.1653239 * 3.4130810 1.5400000 * 4.3299814 3 C 2.1655697 * 3.4128991 3.8281485 2.5427231 * 4 C 3.4128991 2.1655697 * 2.5427231 * 3.8281485 5 C 1.0996103 * 3.8895282 2.5427231 * 3.8281485 6 C 3.8895282 1.0996103 * 3.8281485 2.5427231 * 7 H 2.4948175 * 4.3205773 4.7073678 2.7413099 * 8 H 4.3205773 2.4948175 * 2.7413099 * 4.7073678 9 H 0.0000000 4.9891385 2.7413099 * 4.7073678 10 H 4.9891385 0.0000000 4.7073678 2.7413099 * 11 C 2.7413099 * 4.7073678 0.0000000 5.8699814 12 C 4.7073678 2.7413099 * 5.8699814 0.0000000 13 H 3.8036056 4.8739920 1.0700000 * 6.4700002 14 H 4.8739920 3.8036056 6.4700002 1.0700000 * 15 C 2.5680488 * 5.8959193 1.3552000 * 6.6560319 16 C 5.8959193 2.5680488 * 6.6560319 1.3552000 * 17 H 1.8431112 * 6.0807055 2.1074790 * 6.3806864 18 H 6.0807055 1.8431112 * 6.3806864 2.1074790 * 19 H 3.5810181 6.8025408 2.1039378 * 7.7106606 20 H 6.8025408 3.5810181 7.7106606 2.1039378 * H H C C 1 C 4.9508400 2.2712649 * 5.1471845 2.5118672 * 2 C 2.2712649 * 4.9508400 2.5118672 * 5.1471845 3 C 4.6812912 2.7847434 * 4.3149494 3.7661679 4 C 2.7847434 * 4.6812912 3.7661679 4.3149494 5 C 3.4982227 4.1751313 2.9199137 * 4.9271607 6 C 4.1751313 3.4982227 4.9271607 2.9199137 * 7 H 5.6366870 2.5398767 * 4.9642273 4.0881764 8 H 2.5398767 * 5.6366870 4.0881764 4.9642273 9 H 3.8036056 4.8739920 2.5680488 * 5.8959193 10 H 4.8739920 3.8036056 5.8959193 2.5680488 * 11 C 1.0700000 * 6.4700002 1.3552000 * 6.6560319 12 C 6.4700002 1.0700000 * 6.6560319 1.3552000 * 13 H 0.0000000 7.1801758 2.1039377 * 7.0895625 14 H 7.1801758 0.0000000 7.0895625 2.1039377 * 15 C 2.1039377 * 7.0895625 0.0000000 7.6040762 16 C 7.0895625 2.1039377 * 7.6040762 0.0000000 17 H 3.0530664 6.6620218 1.0700000 * 7.4627324 18 H 6.6620218 3.0530664 7.4627324 1.0700000 * 19 H 2.4215275 * 8.1588092 1.0700000 * 8.6266209 20 H 8.1588092 2.4215275 * 8.6266209 1.0700000 * H H H H 1 C 4.9526807 2.6998591 * 6.1926967 3.4921348 2 C 2.6998591 * 4.9526807 3.4921348 6.1926967 3 C 3.8911850 4.0837222 5.3849463 4.6418395 4 C 4.0837222 3.8911850 4.6418395 5.3849463 5 C 2.5535601 * 5.0296559 3.9898959 5.8843056 6 C 5.0296559 2.5535601 * 5.8843056 3.9898959 7 H 4.3373948 4.6431718 6.0175729 4.7840430 8 H 4.6431718 4.3373948 4.7840430 6.0175729 9 H 1.8431112 * 6.0807055 3.5810181 6.8025408 10 H 6.0807055 1.8431112 * 6.8025408 3.5810181 11 C 2.1074790 * 6.3806864 2.1039378 * 7.7106606 12 C 6.3806864 2.1074790 * 7.7106606 2.1039378 * 13 H 3.0530664 6.6620218 2.4215275 * 8.1588092 14 H 6.6620218 3.0530664 8.1588092 2.4215275 * 15 C 1.0700000 * 7.4627324 1.0700000 * 8.6266209 16 C 7.4627324 1.0700000 * 8.6266209 1.0700000 * 17 H 0.0000000 7.4734580 1.8522339 * 8.4349284 18 H 7.4734580 0.0000000 8.4349284 1.8522339 * 19 H 1.8522339 * 8.4349284 0.0000000 9.6594513 20 H 8.4349284 1.8522339 * 9.6594513 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 450.5718153685 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 225.32% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 40 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 10 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3658693633 -0.2835487421 0.0000000000 C 6.0 0.4374480869 -1.3245941461 0.0000000000 C 6.0 -0.9285398075 -1.0410207937 0.0000000000 H 1.0 0.7822634673 -2.3687421945 0.0000000000 H 1.0 -1.6604731056 -1.8616403425 0.0000000000 C 6.0 -2.8737208771 0.5965723824 0.0000000000 H 1.0 -3.2071871923 1.6132828525 0.0000000000 C 6.0 -3.7797307060 -0.4112536112 0.0000000000 H 1.0 -3.4523109680 -1.4299274159 0.0000000000 H 1.0 -4.8260830719 -0.1875423582 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3658693633 0.2835487421 0.0000000000 C 6.0 1.3658693633 -0.2835487421 0.0000000000 C 6.0 -0.4374480869 1.3245941461 0.0000000000 C 6.0 0.4374480869 -1.3245941461 0.0000000000 C 6.0 0.9285398075 1.0410207937 0.0000000000 C 6.0 -0.9285398075 -1.0410207937 0.0000000000 H 1.0 -0.7822634673 2.3687421945 0.0000000000 H 1.0 0.7822634673 -2.3687421945 0.0000000000 H 1.0 1.6604731056 1.8616403425 0.0000000000 H 1.0 -1.6604731056 -1.8616403425 0.0000000000 C 6.0 2.8737208771 -0.5965723824 0.0000000000 C 6.0 -2.8737208771 0.5965723824 0.0000000000 H 1.0 3.2071871923 -1.6132828525 0.0000000000 H 1.0 -3.2071871923 1.6132828525 0.0000000000 C 6.0 3.7797307060 0.4112536112 0.0000000000 C 6.0 -3.7797307060 -0.4112536112 0.0000000000 H 1.0 3.4523109680 1.4299274159 0.0000000000 H 1.0 -3.4523109680 -1.4299274159 0.0000000000 H 1.0 4.8260830719 0.1875423582 0.0000000000 H 1.0 -4.8260830719 -0.1875423582 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.08 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 141.87% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=BU 19=AG 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=BU 30=AU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.16 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 118.03% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1386 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1386 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1386 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 268 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 268 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4805 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4805 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1546 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1546 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1546 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1147 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3765 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3765 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 3840 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 3840 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 3840 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 2513 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1188 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1188 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2622 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2622 SCHWARZ INEQUALITY TEST SKIPPED 21587 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354228 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.19 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.19 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 103.55% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 450.5718153685 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -379.430869940 -379.430869940 0.194546753 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -379.752465656 -0.321595716 0.047429364 0.013561986 3 2 0 -379.758900150 -0.006434494 0.019811329 0.004711603 4 3 0 -379.759408604 -0.000508454 0.004376707 0.001905924 5 4 0 -379.759466026 -0.000057422 0.000536432 0.000264588 6 5 0 -379.759467201 -0.000001175 0.000267853 0.000088696 7 6 0 -379.759467331 -0.000000130 0.000043867 0.000018265 8 7 0 -379.759467337 -0.000000006 0.000009307 0.000003809 9 8 0 -379.759467338 -0.000000001 0.000007502 0.000002252 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7594673378 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0393 -11.0392 -11.0289 -11.0288 -11.0288 BU AG BU AG BU 1 C 1 S 0.701330 0.701451 -0.009339 0.013714 -0.010573 2 C 1 S 0.025405 0.025318 -0.004070 0.001769 0.003759 3 C 1 X 0.001031 0.000755 -0.002169 0.003647 -0.002672 4 C 1 Y -0.000218 -0.000160 -0.002738 0.000953 0.000844 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701330 0.701451 0.009339 0.013714 0.010573 7 C 2 S -0.025405 0.025318 0.004070 0.001769 -0.003759 8 C 2 X 0.001031 -0.000755 -0.002169 -0.003647 -0.002672 9 C 2 Y -0.000218 0.000160 -0.002738 -0.000953 0.000844 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.010954 0.007494 0.684691 -0.492857 -0.063107 12 C 3 S -0.004810 -0.004687 0.024141 -0.017473 -0.002204 13 C 3 X 0.002048 0.002069 -0.000306 0.000193 0.000060 14 C 3 Y 0.002388 0.002477 -0.000899 0.000536 0.000043 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.010954 0.007494 -0.684691 -0.492857 0.063107 17 C 4 S 0.004810 -0.004687 -0.024141 -0.017473 0.002204 18 C 4 X 0.002048 -0.002069 -0.000306 -0.000193 0.000060 19 C 4 Y 0.002388 -0.002477 -0.000899 -0.000536 0.000043 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.010259 0.007028 0.137682 -0.077958 -0.026232 22 C 5 S 0.004833 -0.004713 -0.000114 0.000557 -0.000396 23 C 5 X 0.000931 -0.000908 0.002857 -0.002156 -0.000270 24 C 5 Y -0.003004 0.003093 -0.000649 0.000550 0.000101 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.010259 0.007028 -0.137682 -0.077958 0.026232 27 C 6 S -0.004833 -0.004713 0.000114 0.000557 0.000396 28 C 6 X 0.000931 0.000908 0.002857 0.002156 -0.000270 29 C 6 Y -0.003004 -0.003093 -0.000649 -0.000550 0.000101 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000033 -0.000066 -0.004536 0.003286 0.000487 32 H 8 S -0.000033 -0.000066 0.004536 0.003286 -0.000487 33 H 9 S -0.000052 -0.000051 -0.000809 0.000456 0.000078 34 H 10 S 0.000052 -0.000051 0.000809 0.000456 -0.000078 35 C 11 S 0.010482 -0.010886 0.066888 0.493012 0.698129 36 C 11 S 0.004222 -0.004304 0.002184 0.017369 0.024776 37 C 11 X -0.002765 0.002815 0.000139 0.000619 0.000861 38 C 11 Y 0.000619 -0.000631 -0.000046 0.000368 0.000579 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.010482 -0.010886 -0.066888 0.493012 -0.698129 41 C 12 S -0.004222 -0.004304 -0.002184 0.017369 -0.024776 42 C 12 X -0.002765 -0.002815 0.000139 -0.000619 0.000861 43 C 12 Y 0.000619 0.000631 -0.000046 -0.000368 0.000579 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.000096 0.000102 -0.000455 -0.003446 -0.004924 46 H 14 S 0.000096 0.000102 0.000455 -0.003446 0.004924 47 C 15 S 0.000707 -0.000691 0.001252 0.010236 0.014029 48 C 15 S -0.000196 0.000199 -0.000415 -0.003314 -0.004791 49 C 15 X 0.000072 -0.000077 0.000191 0.001432 0.002109 50 C 15 Y 0.000001 -0.000003 0.000200 0.001691 0.002403 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000707 -0.000691 -0.001252 0.010236 -0.014029 53 C 16 S 0.000196 0.000199 0.000415 -0.003314 0.004791 54 C 16 X 0.000072 0.000077 0.000191 -0.001432 0.002109 55 C 16 Y 0.000001 0.000003 0.000200 -0.001691 0.002403 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000114 -0.000105 0.000013 -0.000042 -0.000049 58 H 18 S -0.000114 -0.000105 -0.000013 -0.000042 0.000049 59 H 19 S 0.000036 -0.000036 -0.000009 -0.000003 -0.000015 60 H 20 S -0.000036 -0.000036 0.000009 -0.000003 0.000015 6 7 8 9 10 -11.0288 -11.0280 -11.0280 -11.0123 -11.0123 AG BU AG BU AG 1 C 1 S 0.002946 0.011392 -0.005174 -0.000486 0.000467 2 C 1 S -0.006464 0.006696 -0.004502 -0.000236 0.000236 3 C 1 X 0.000369 0.001429 -0.000714 0.000071 -0.000069 4 C 1 Y -0.001793 -0.002424 0.003327 -0.000094 0.000094 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.002946 -0.011392 -0.005174 0.000486 0.000467 7 C 2 S -0.006464 -0.006696 -0.004502 0.000236 0.000236 8 C 2 X -0.000369 0.001429 0.000714 0.000071 0.000069 9 C 2 Y 0.001793 -0.002424 -0.003327 -0.000094 -0.000094 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.490557 -0.138861 -0.092949 -0.000173 0.000323 12 C 3 S 0.017556 -0.010318 -0.008187 0.000014 -0.000104 13 C 3 X -0.000109 -0.003011 -0.003168 -0.000081 0.000014 14 C 3 Y -0.000423 0.000966 0.000812 -0.000013 0.000034 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.490557 0.138861 -0.092949 0.000173 0.000323 17 C 4 S 0.017556 0.010318 -0.008187 -0.000014 -0.000104 18 C 4 X 0.000109 -0.003011 0.003168 -0.000081 -0.000014 19 C 4 Y 0.000423 0.000966 -0.000812 -0.000013 -0.000034 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.054132 0.687337 0.695117 0.001299 0.001324 22 C 5 S -0.001386 0.026355 0.026057 -0.000027 -0.000036 23 C 5 X 0.002224 -0.001288 -0.000917 -0.000150 -0.000143 24 C 5 Y -0.000427 -0.000754 -0.000546 -0.000008 -0.000013 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.054132 -0.687337 0.695117 -0.001299 0.001324 27 C 6 S -0.001386 -0.026355 0.026057 0.000027 -0.000036 28 C 6 X -0.002224 -0.001288 0.000917 -0.000150 0.000143 29 C 6 Y 0.000427 -0.000754 0.000546 -0.000008 0.000013 30 C 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18 S 0.094539 -0.492882 -0.069162 -0.012049 0.167597 59 H 19 S -0.195191 0.300711 -0.134330 -0.047797 0.071323 60 H 20 S -0.195191 0.300711 0.134330 -0.047797 -0.071323 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.86 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.88 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 97.87%, TOTAL = 101.42% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1409.3458761865 TWO ELECTRON ENERGY = 579.0145934801 NUCLEAR REPULSION ENERGY = 450.5718153685 ------------------ TOTAL ENERGY = -379.7594673378 ELECTRON-ELECTRON POTENTIAL ENERGY = 579.0145934801 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1785.9242210779 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 450.5718153685 ------------------ TOTAL POTENTIAL ENERGY = -756.3378122292 TOTAL KINETIC ENERGY = 376.5783448914 VIRIAL RATIO (V/T) = 2.0084474386 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.3166909649 BARE H ENERGY= -1409.3458761865 ELECTRONIC ENERGY = -830.3312835757 KINETIC ENERGY= 376.5783448914 N-N REPULSION= 450.5718153685 TOTAL ENERGY= -379.7594682072 SIGMA PART(1+2)= -747.8637876346 (K,V1,2)= 364.0504821029 -1611.7947041622 499.8804344247 PI PART(1+2)= -82.4674959411 (K,V1,2)= 12.5278627886 -174.1295169158 79.1341581860 SIGMA SKELETON, ERROR= -297.2919722660 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000914 1.001193 -0.000359 -0.000051 -0.000169 2 1.000914 1.001193 -0.000359 -0.000051 -0.000169 3 -0.000380 -0.000532 0.953899 0.494240 0.008110 4 -0.000380 -0.000532 0.953899 0.494240 0.008110 5 -0.000409 -0.000546 0.037830 0.012005 0.001388 6 -0.000409 -0.000546 0.037830 0.012005 0.001388 7 0.000000 -0.000001 -0.000434 -0.000222 -0.000005 8 0.000000 -0.000001 -0.000434 -0.000222 -0.000005 9 0.000000 0.000000 -0.000022 -0.000007 0.000000 10 0.000000 0.000000 -0.000022 -0.000007 0.000000 11 -0.000128 -0.000116 0.009093 0.494419 0.991498 12 -0.000128 -0.000116 0.009093 0.494419 0.991498 13 0.000000 0.000000 -0.000004 -0.000248 -0.000509 14 0.000000 0.000000 -0.000004 -0.000248 -0.000509 15 0.000001 0.000001 -0.000003 -0.000136 -0.000312 16 0.000001 0.000001 -0.000003 -0.000136 -0.000312 17 0.000000 0.000000 0.000000 0.000000 -0.000001 18 0.000000 0.000000 0.000000 0.000000 -0.000001 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000602 -0.000389 -0.000534 0.000001 0.000001 2 -0.000602 -0.000389 -0.000534 0.000001 0.000001 3 0.489706 0.038820 0.017045 0.000000 0.000000 4 0.489706 0.038820 0.017045 0.000000 0.000000 5 0.005624 0.961638 0.983376 0.000003 0.000003 6 0.005624 0.961638 0.983376 0.000003 0.000003 7 -0.000236 -0.000011 -0.000003 0.000000 0.000000 8 -0.000236 -0.000011 -0.000003 0.000000 0.000000 9 -0.000006 -0.000430 -0.000449 0.000000 0.000000 10 -0.000006 -0.000430 -0.000449 0.000000 0.000000 11 0.505957 0.000371 0.000564 -0.000318 -0.000318 12 0.505957 0.000371 0.000564 -0.000318 -0.000318 13 -0.000265 0.000000 0.000000 0.000001 0.000001 14 -0.000265 0.000000 0.000000 0.000001 0.000001 15 -0.000178 0.000001 0.000001 1.001332 1.001332 16 -0.000178 0.000001 0.000001 1.001332 1.001332 17 0.000000 0.000000 0.000001 -0.000511 -0.000511 18 0.000000 0.000000 0.000001 -0.000511 -0.000511 19 0.000000 0.000000 0.000000 -0.000509 -0.000509 20 0.000000 0.000000 0.000000 -0.000509 -0.000509 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.319458 0.262010 0.052997 0.110217 0.237016 2 0.319458 0.262010 0.052997 0.110217 0.237016 3 0.279336 0.060278 0.050489 0.427432 0.092512 4 0.279336 0.060278 0.050489 0.427432 0.092512 5 0.283161 0.089248 0.041893 0.342066 0.153473 6 0.283161 0.089248 0.041893 0.342066 0.153473 7 0.016197 0.004246 0.002985 0.061818 0.005644 8 0.016197 0.004246 0.002985 0.061818 0.005644 9 0.017438 0.010334 0.000333 0.047912 0.015237 10 0.017438 0.010334 0.000333 0.047912 0.015237 11 0.059187 0.308219 0.357325 0.004755 0.144459 12 0.059187 0.308219 0.357325 0.004755 0.144459 13 0.004357 0.032492 0.042784 0.000825 0.012139 14 0.004357 0.032492 0.042784 0.000825 0.012139 15 0.017739 0.193149 0.363863 0.003050 0.257730 16 0.017739 0.193149 0.363863 0.003050 0.257730 17 0.002238 0.023278 0.043757 0.001655 0.032604 18 0.002238 0.023278 0.043757 0.001655 0.032604 19 0.000888 0.016747 0.043574 0.000270 0.049185 20 0.000888 0.016747 0.043574 0.000270 0.049185 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.191915 0.228026 0.062780 0.116788 0.104087 2 0.191915 0.228026 0.062780 0.116788 0.104087 3 0.137030 0.264832 0.035416 0.162562 0.157505 4 0.137030 0.264832 0.035416 0.162562 0.157505 5 0.172142 0.218795 0.034779 0.209798 0.107132 6 0.172142 0.218795 0.034779 0.209798 0.107132 7 0.006052 0.118571 0.006983 0.036138 0.074318 8 0.006052 0.118571 0.006983 0.036138 0.074318 9 0.073313 0.019057 0.013695 0.099121 0.037977 10 0.073313 0.019057 0.013695 0.099121 0.037977 11 0.156234 0.043875 0.276285 0.107294 0.182487 12 0.156234 0.043875 0.276285 0.107294 0.182487 13 0.041491 0.001169 0.144679 0.071569 0.079493 14 0.041491 0.001169 0.144679 0.071569 0.079493 15 0.128547 0.066374 0.241040 0.117754 0.148879 16 0.128547 0.066374 0.241040 0.117754 0.148879 17 0.056889 0.004689 0.120219 0.036266 0.096468 18 0.056889 0.004689 0.120219 0.036266 0.096468 19 0.036386 0.034612 0.064125 0.042709 0.011654 20 0.036386 0.034612 0.064125 0.042709 0.011654 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.121334 0.098203 0.237648 0.012745 0.027431 2 0.121334 0.098203 0.237648 0.012745 0.027431 3 0.118983 0.155665 0.176218 0.038455 0.328171 4 0.118983 0.155665 0.176218 0.038455 0.328171 5 0.085885 0.240040 0.170627 0.082149 0.260977 6 0.085885 0.240040 0.170627 0.082149 0.260977 7 0.016370 0.149672 0.064391 0.000505 0.154579 8 0.016370 0.149672 0.064391 0.000505 0.154579 9 0.001746 0.225830 0.003101 0.043083 0.131219 10 0.001746 0.225830 0.003101 0.043083 0.131219 11 0.185195 0.011579 0.095803 0.216231 0.035566 12 0.185195 0.011579 0.095803 0.216231 0.035566 13 0.064535 0.014943 0.000010 0.058196 0.005447 14 0.064535 0.014943 0.000010 0.058196 0.005447 15 0.237034 0.047928 0.148324 0.351386 0.038118 16 0.237034 0.047928 0.148324 0.351386 0.038118 17 0.021999 0.019203 0.097042 0.000373 0.016354 18 0.021999 0.019203 0.097042 0.000373 0.016354 19 0.146919 0.036937 0.006836 0.196877 0.002137 20 0.146919 0.036937 0.006836 0.196877 0.002137 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.034774 0.108503 0.338103 0.241430 0.230642 2 0.034774 0.108503 0.338103 0.241430 0.230642 3 0.074288 0.118846 0.287175 0.018256 0.192903 4 0.074288 0.118846 0.287175 0.018256 0.192903 5 0.036238 0.090890 0.287305 0.064342 0.198202 6 0.036238 0.090890 0.287305 0.064342 0.198202 7 0.053360 0.000858 0.000000 0.002337 0.114790 8 0.053360 0.000858 0.000000 0.002337 0.114790 9 0.000957 0.000075 0.000000 0.016562 0.157549 10 0.000957 0.000075 0.000000 0.016562 0.157549 11 0.143185 0.261187 0.065541 0.207501 0.026918 12 0.143185 0.261187 0.065541 0.207501 0.026918 13 0.112299 0.100715 0.000000 0.092616 0.022165 14 0.112299 0.100715 0.000000 0.092616 0.022165 15 0.278416 0.242449 0.021877 0.151744 0.044003 16 0.278416 0.242449 0.021877 0.151744 0.044003 17 0.205281 0.050398 0.000000 0.085300 0.012833 18 0.205281 0.050398 0.000000 0.085300 0.012833 19 0.061201 0.026078 0.000000 0.119912 -0.000004 20 0.061201 0.026078 0.000000 0.119912 -0.000004 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.208111 0.290778 0.001481 0.000151 0.362027 2 0.208111 0.290778 0.001481 0.000151 0.362027 3 0.167640 0.044984 0.053843 0.508873 0.109146 4 0.167640 0.044984 0.053843 0.508873 0.109146 5 0.175769 0.048475 0.051396 0.490909 0.124542 6 0.175769 0.048475 0.051396 0.490909 0.124542 7 0.050927 0.000000 0.000000 0.000000 0.000000 8 0.050927 0.000000 0.000000 0.000000 0.000000 9 0.023907 0.000000 0.000000 0.000000 0.000000 10 0.023907 0.000000 0.000000 0.000000 0.000000 11 0.244485 0.373854 0.433488 0.000000 0.115357 12 0.244485 0.373854 0.433488 0.000000 0.115357 13 0.035141 0.000000 0.000000 0.000000 0.000000 14 0.035141 0.000000 0.000000 0.000000 0.000000 15 0.044326 0.241909 0.459791 0.000067 0.288928 16 0.044326 0.241909 0.459791 0.000067 0.288928 17 0.009308 0.000000 0.000000 0.000000 0.000000 18 0.009308 0.000000 0.000000 0.000000 0.000000 19 0.040386 0.000000 0.000000 0.000000 0.000000 20 0.040386 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99276 1.98626 2 C 1 S 1.13214 1.03573 3 C 1 X 0.92959 0.97354 4 C 1 Y 0.95164 1.00458 5 C 1 Z 0.99254 0.99175 6 C 2 S 1.99276 1.98626 7 C 2 S 1.13214 1.03573 8 C 2 X 0.92959 0.97354 9 C 2 Y 0.95164 1.00458 10 C 2 Z 0.99254 0.99175 11 C 3 S 1.99279 1.98663 12 C 3 S 1.13919 1.02821 13 C 3 X 0.95436 1.00798 14 C 3 Y 0.97138 1.00618 15 C 3 Z 1.00402 1.00427 16 C 4 S 1.99279 1.98663 17 C 4 S 1.13919 1.02821 18 C 4 X 0.95436 1.00798 19 C 4 Y 0.97138 1.00618 20 C 4 Z 1.00402 1.00427 21 C 5 S 1.99279 1.98663 22 C 5 S 1.13791 1.02804 23 C 5 X 0.96357 1.00845 24 C 5 Y 0.96425 1.00824 25 C 5 Z 1.00263 1.00294 26 C 6 S 1.99279 1.98663 27 C 6 S 1.13791 1.02804 28 C 6 X 0.96357 1.00845 29 C 6 Y 0.96425 1.00824 30 C 6 Z 1.00263 1.00294 31 H 7 S 0.93983 0.97058 32 H 8 S 0.93983 0.97058 33 H 9 S 0.93753 0.96692 34 H 10 S 0.93753 0.96692 35 C 11 S 1.99296 1.98660 36 C 11 S 1.16122 1.04896 37 C 11 X 0.93436 0.98124 38 C 11 Y 0.98025 1.01776 39 C 11 Z 0.98824 0.98801 40 C 12 S 1.99296 1.98660 41 C 12 S 1.16122 1.04896 42 C 12 X 0.93436 0.98124 43 C 12 Y 0.98025 1.01776 44 C 12 Z 0.98824 0.98801 45 H 13 S 0.93604 0.96889 46 H 14 S 0.93604 0.96889 47 C 15 S 1.99292 1.98698 48 C 15 S 1.15831 1.03102 49 C 15 X 0.98632 1.02287 50 C 15 Y 0.98634 1.02658 51 C 15 Z 1.01257 1.01303 52 C 16 S 1.99292 1.98698 53 C 16 S 1.15831 1.03102 54 C 16 X 0.98632 1.02287 55 C 16 Y 0.98634 1.02658 56 C 16 Z 1.01257 1.01303 57 H 17 S 0.93513 0.96407 58 H 18 S 0.93513 0.96407 59 H 19 S 0.93641 0.96706 60 H 20 S 0.93641 0.96706 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7683385 2 -0.0113199 4.7683385 3 0.5026262 -0.0297707 4.7816975 4 -0.0297707 0.5026262 -0.0108762 4.7816975 5 -0.0300691 0.5046242 0.5089437 -0.0309969 4.7838248 6 0.5046242 -0.0300691 -0.0309969 0.5089437 -0.0109297 7 -0.0252994 0.0013247 0.3910251 0.0000304 -0.0249354 8 0.0013247 -0.0252994 0.0000304 0.3910251 0.0013155 9 0.0013271 -0.0248134 -0.0248270 0.0013155 0.3922027 10 -0.0248134 0.0013271 0.0013155 -0.0248270 0.0000294 11 0.0000177 0.3923126 0.0007565 -0.0266810 -0.0249137 12 0.3923126 0.0000177 -0.0266810 0.0007565 0.0007875 13 -0.0000007 -0.0212950 -0.0000135 -0.0021519 0.0008751 14 -0.0212950 -0.0000007 -0.0021519 -0.0000135 0.0000044 15 -0.0000003 -0.0262513 0.0000374 0.0006168 -0.0066166 16 -0.0262513 -0.0000003 0.0006168 0.0000374 -0.0000072 17 -0.0000008 -0.0043734 0.0000027 0.0000273 -0.0030506 18 -0.0043734 -0.0000008 0.0000273 0.0000027 -0.0000010 19 0.0000000 0.0012846 0.0000000 -0.0000150 0.0000599 20 0.0012846 0.0000000 -0.0000150 0.0000000 0.0000001 6 7 8 9 10 6 4.7838248 7 0.0013155 0.6030153 8 -0.0249354 0.0000017 0.6030153 9 0.0000294 -0.0035381 -0.0000313 0.6042429 10 0.3922027 -0.0000313 -0.0035381 0.0000017 0.6042429 11 0.0007875 -0.0000138 -0.0035971 -0.0034124 -0.0000138 12 -0.0249137 -0.0035971 -0.0000138 -0.0000138 -0.0034124 13 0.0000044 0.0000003 0.0004943 0.0000268 -0.0000004 14 0.0008751 0.0004943 0.0000003 -0.0000004 0.0000268 15 -0.0000072 0.0000006 0.0000303 -0.0032228 0.0000001 16 -0.0066166 0.0000303 0.0000006 0.0000001 -0.0032228 17 -0.0000010 0.0000052 0.0000011 -0.0017655 0.0000000 18 -0.0030506 0.0000011 0.0000052 0.0000000 -0.0017655 19 0.0000001 0.0000000 -0.0000018 0.0000098 0.0000000 20 0.0000599 -0.0000018 0.0000000 0.0000000 0.0000098 11 12 13 14 15 11 4.7918604 12 0.0000001 4.7918604 13 0.3940948 0.0000000 0.5940881 14 0.0000000 0.3940948 0.0000000 0.5940881 15 0.5872900 0.0000000 -0.0276394 0.0000000 4.8200073 16 0.0000000 0.5872900 0.0000000 -0.0276394 0.0000000 17 -0.0258199 0.0000000 0.0019427 0.0000000 0.3967848 18 0.0000000 -0.0258199 0.0000000 0.0019427 0.0000000 19 -0.0256337 0.0000000 -0.0043840 0.0000000 0.3954351 20 0.0000000 -0.0256337 0.0000000 -0.0043840 0.0000000 16 17 18 19 20 16 4.8200073 17 0.0000000 0.5939756 18 0.3967848 0.0000000 0.5939756 19 0.0000000 -0.0225946 0.0000000 0.5922507 20 0.3954351 0.0000000 -0.0225946 0.0000000 0.5922507 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.998662 0.001338 5.991850 0.008150 2 C 5.998662 0.001338 5.991850 0.008150 3 C 6.061747 -0.061747 6.033275 -0.033275 4 C 6.061747 -0.061747 6.033275 -0.033275 5 C 6.061147 -0.061147 6.034292 -0.034292 6 C 6.061147 -0.061147 6.034292 -0.034292 7 H 0.939828 0.060172 0.970581 0.029419 8 H 0.939828 0.060172 0.970581 0.029419 9 H 0.937531 0.062469 0.966921 0.033079 10 H 0.937531 0.062469 0.966921 0.033079 11 C 6.057034 -0.057034 6.022577 -0.022577 12 C 6.057034 -0.057034 6.022577 -0.022577 13 H 0.936042 0.063958 0.968894 0.031106 14 H 0.936042 0.063958 0.968894 0.031106 15 C 6.136465 -0.136465 6.080482 -0.080482 16 C 6.136465 -0.136465 6.080482 -0.080482 17 H 0.935134 0.064866 0.964067 0.035933 18 H 0.935134 0.064866 0.964067 0.035933 19 H 0.936411 0.063589 0.967061 0.032939 20 H 0.936411 0.063589 0.967061 0.032939 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.790 0.103 1 3 1.395 1.398 1 6 1.395 1.399 1 12 1.540 1.019 2 4 1.395 1.398 2 5 1.395 1.399 2 11 1.540 1.019 3 4 2.790 0.108 3 5 1.395 1.446 3 7 1.100 0.970 4 6 1.395 1.446 4 8 1.100 0.970 5 6 2.790 0.110 5 9 1.100 0.965 6 10 1.100 0.965 11 13 1.070 0.971 11 15 1.355 1.944 12 14 1.070 0.971 12 16 1.355 1.944 15 17 1.070 0.972 15 19 1.070 0.978 16 18 1.070 0.972 16 20 1.070 0.978 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.977 3.977 0.000 2 C 3.977 3.977 0.000 3 C 3.977 3.977 0.000 4 C 3.977 3.977 0.000 5 C 3.977 3.977 0.000 6 C 3.977 3.977 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.969 3.969 0.000 12 C 3.969 3.969 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.972 3.972 0.000 16 C 3.972 3.972 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.05 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 101.40% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 101.39% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.60 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 89.68%, TOTAL = 98.84% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22378 BLOCKS, COMPUTED 31932 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.67 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 3.07 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 87.10%, TOTAL = 92.98% NSERCH= 0 ENERGY= -379.7594673 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0360276 -0.0136341 0.0000000 2 C 6.0 -0.0360276 0.0136341 0.0000000 3 C 6.0 -0.0111328 -0.0063628 0.0000000 4 C 6.0 0.0111328 0.0063628 0.0000000 5 C 6.0 0.0096905 -0.0110513 0.0000000 6 C 6.0 -0.0096905 0.0110513 0.0000000 7 H 1.0 -0.0043571 0.0145568 0.0000000 8 H 1.0 0.0043571 -0.0145568 0.0000000 9 H 1.0 0.0161724 0.0118086 0.0000000 10 H 1.0 -0.0161724 -0.0118086 0.0000000 11 C 6.0 -0.0086937 -0.0798938 0.0000000 12 C 6.0 0.0086937 0.0798938 0.0000000 13 H 1.0 0.0019093 0.0141184 0.0000000 14 H 1.0 -0.0019093 -0.0141184 0.0000000 15 C 6.0 0.0461364 0.0645709 0.0000000 16 C 6.0 -0.0461364 -0.0645709 0.0000000 17 H 1.0 -0.0081396 -0.0081107 0.0000000 18 H 1.0 0.0081396 0.0081107 0.0000000 19 H 1.0 -0.0112327 -0.0038199 0.0000000 20 H 1.0 0.0112327 0.0038199 0.0000000 MAXIMUM GRADIENT = 0.0798938 RMS GRADIENT = 0.0228973 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.531994 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25781507 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3981168166 -0.2957522953 0.0000000000 C 6.0 0.4274833884 -1.3302893217 0.0000000000 C 6.0 -0.9198660898 -1.0509125697 0.0000000000 H 1.0 0.7783631792 -2.3557116398 0.0000000000 H 1.0 -1.6459962894 -1.8510698773 0.0000000000 C 6.0 -2.8815023738 0.5250612776 0.0000000000 H 1.0 -3.2054780586 1.6259209459 0.0000000000 C 6.0 -3.7384350696 -0.3534576660 0.0000000000 H 1.0 -3.4595971683 -1.4371877266 0.0000000000 H 1.0 -4.8361380537 -0.1909617457 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3981168166 0.2957522953 0.0000000000 C 6.0 1.3981168166 -0.2957522953 0.0000000000 C 6.0 -0.4274833884 1.3302893217 0.0000000000 C 6.0 0.4274833884 -1.3302893217 0.0000000000 C 6.0 0.9198660898 1.0509125697 0.0000000000 C 6.0 -0.9198660898 -1.0509125697 0.0000000000 H 1.0 -0.7783631792 2.3557116398 0.0000000000 H 1.0 0.7783631792 -2.3557116398 0.0000000000 H 1.0 1.6459962894 1.8510698773 0.0000000000 H 1.0 -1.6459962894 -1.8510698773 0.0000000000 C 6.0 2.8815023738 -0.5250612776 0.0000000000 C 6.0 -2.8815023738 0.5250612776 0.0000000000 H 1.0 3.2054780586 -1.6259209459 0.0000000000 H 1.0 -3.2054780586 1.6259209459 0.0000000000 C 6.0 3.7384350696 0.3534576660 0.0000000000 C 6.0 -3.7384350696 -0.3534576660 0.0000000000 H 1.0 3.4595971683 1.4371877266 0.0000000000 H 1.0 -3.4595971683 -1.4371877266 0.0000000000 H 1.0 4.8361380537 0.1909617457 0.0000000000 H 1.0 -4.8361380537 -0.1909617457 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8581113 * 1.4185895 * 2.4447551 * 2 C 2.8581113 * 0.0000000 2.4447551 * 1.4185895 * 3 C 1.4185895 * 2.4447551 * 0.0000000 2.7945745 * 4 C 2.4447551 * 1.4185895 * 2.7945745 * 0.0000000 5 C 2.4378908 * 1.4290661 * 1.3760094 * 2.4315763 * 6 C 1.4290661 * 2.4378908 * 2.4315763 * 1.3760094 * 7 H 2.1511688 * 3.4303537 1.0837931 * 3.8782301 8 H 3.4303537 2.1511688 * 3.8782301 1.0837931 * 9 H 3.4184262 2.1610853 * 2.1378799 * 3.4067316 10 H 2.1610853 * 3.4184262 3.4067316 2.1378799 * 11 C 4.3576227 1.5010048 * 3.7936411 2.5827507 * 12 C 1.5010048 * 4.3576227 2.5827507 * 3.7936411 13 H 4.9885783 2.2440818 * 4.6837579 2.7936808 * 14 H 2.2440818 * 4.9885783 2.7936808 * 4.6837579 15 C 5.1368760 2.4286958 * 4.2789107 3.7144858 16 C 2.4286958 * 5.1368760 3.7144858 4.2789107 17 H 4.9900160 2.6930990 * 3.8885502 4.1051971 18 H 2.6930990 * 4.9900160 4.1051971 3.8885502 19 H 6.2351355 3.4723019 5.3855156 4.6637368 20 H 3.4723019 6.2351355 4.6637368 5.3855156 C C H H 1 C 2.4378908 * 1.4290661 * 2.1511688 * 3.4303537 2 C 1.4290661 * 2.4378908 * 3.4303537 2.1511688 * 3 C 1.3760094 * 2.4315763 * 1.0837931 * 3.8782301 4 C 2.4315763 * 1.3760094 * 3.8782301 1.0837931 * 5 C 0.0000000 2.7932568 * 2.1416076 * 3.4095618 6 C 2.7932568 * 0.0000000 3.4095618 2.1416076 * 7 H 2.1416076 * 3.4095618 0.0000000 4.9619458 8 H 3.4095618 2.1416076 * 4.9619458 0.0000000 9 H 1.0805169 * 3.8736484 2.4763243 * 4.2953228 10 H 3.8736484 1.0805169 * 4.2953228 2.4763243 * 11 C 2.5162890 * 3.8375672 4.6576248 2.7882746 * 12 C 3.8375672 2.5162890 * 2.7882746 * 4.6576248 13 H 3.5198664 4.1652250 5.6324408 2.5344587 * 14 H 4.1652250 3.5198664 2.5344587 * 5.6324408 15 C 2.9035796 * 4.8653906 4.9406971 4.0126829 16 C 4.8653906 2.9035796 * 4.0126829 4.9406971 17 H 2.5689380 * 5.0368980 4.3363572 4.6449006 18 H 5.0368980 2.5689380 * 4.6449006 4.3363572 19 H 4.0095762 5.8884493 6.0173720 4.7907288 20 H 5.8884493 4.0095762 4.7907288 6.0173720 H H C C 1 C 3.4184262 2.1610853 * 4.3576227 1.5010048 * 2 C 2.1610853 * 3.4184262 1.5010048 * 4.3576227 3 C 2.1378799 * 3.4067316 3.7936411 2.5827507 * 4 C 3.4067316 2.1378799 * 2.5827507 * 3.7936411 5 C 1.0805169 * 3.8736484 2.5162890 * 3.8375672 6 C 3.8736484 1.0805169 * 3.8375672 2.5162890 * 7 H 2.4763243 * 4.2953228 4.6576248 2.7882746 * 8 H 4.2953228 2.4763243 * 2.7882746 * 4.6576248 9 H 0.0000000 4.9540947 2.6781476 * 4.7176841 10 H 4.9540947 0.0000000 4.7176841 2.6781476 * 11 C 2.6781476 * 4.7176841 0.0000000 5.8578990 12 C 4.7176841 2.6781476 * 5.8578990 0.0000000 13 H 3.8107018 4.8566959 1.1475418 * 6.4558543 14 H 4.8566959 3.8107018 6.4558543 1.1475418 * 15 C 2.5731581 * 5.8182508 1.2272445 * 6.6221612 16 C 5.8182508 2.5731581 * 6.6221612 1.2272445 * 17 H 1.8602276 * 6.0728677 2.0456331 * 6.4063654 18 H 6.0728677 1.8602276 * 6.4063654 2.0456331 * 19 H 3.5962430 6.7961724 2.0816555 * 7.7248687 20 H 6.7961724 3.5962430 7.7248687 2.0816555 * H H C C 1 C 4.9885783 2.2440818 * 5.1368760 2.4286958 * 2 C 2.2440818 * 4.9885783 2.4286958 * 5.1368760 3 C 4.6837579 2.7936808 * 4.2789107 3.7144858 4 C 2.7936808 * 4.6837579 3.7144858 4.2789107 5 C 3.5198664 4.1652250 2.9035796 * 4.8653906 6 C 4.1652250 3.5198664 4.8653906 2.9035796 * 7 H 5.6324408 2.5344587 * 4.9406971 4.0126829 8 H 2.5344587 * 5.6324408 4.0126829 4.9406971 9 H 3.8107018 4.8566959 2.5731581 * 5.8182508 10 H 4.8566959 3.8107018 5.8182508 2.5731581 * 11 C 1.1475418 * 6.4558543 1.2272445 * 6.6221612 12 C 6.4558543 1.1475418 * 6.6221612 1.2272445 * 13 H 0.0000000 7.1885210 2.0498739 * 7.0595391 14 H 7.1885210 0.0000000 7.0595391 2.0498739 * 15 C 2.0498739 * 7.0595391 0.0000000 7.5102141 16 C 7.0595391 2.0498739 * 7.5102141 0.0000000 17 H 3.0736316 6.6677468 1.1190270 * 7.4174173 18 H 6.6677468 3.0736316 7.4174173 1.1190270 * 19 H 2.4413346 * 8.1686411 1.1096652 * 8.5918390 20 H 8.1686411 2.4413346 * 8.5918390 1.1096652 * H H H H 1 C 4.9900160 2.6930990 * 6.2351355 3.4723019 2 C 2.6930990 * 4.9900160 3.4723019 6.2351355 3 C 3.8885502 4.1051971 5.3855156 4.6637368 4 C 4.1051971 3.8885502 4.6637368 5.3855156 5 C 2.5689380 * 5.0368980 4.0095762 5.8884493 6 C 5.0368980 2.5689380 * 5.8884493 4.0095762 7 H 4.3363572 4.6449006 6.0173720 4.7907288 8 H 4.6449006 4.3363572 4.7907288 6.0173720 9 H 1.8602276 * 6.0728677 3.5962430 6.7961724 10 H 6.0728677 1.8602276 * 6.7961724 3.5962430 11 C 2.0456331 * 6.4063654 2.0816555 * 7.7248687 12 C 6.4063654 2.0456331 * 7.7248687 2.0816555 * 13 H 3.0736316 6.6677468 2.4413346 * 8.1686411 14 H 6.6677468 3.0736316 8.1686411 2.4413346 * 15 C 1.1190270 * 7.4174173 1.1096652 * 8.5918390 16 C 7.4174173 1.1190270 * 8.5918390 1.1096652 * 17 H 0.0000000 7.4924819 1.8568640 * 8.4539987 18 H 7.4924819 0.0000000 8.4539987 1.8568640 * 19 H 1.8568640 * 8.4539987 0.0000000 9.6798136 20 H 8.4539987 1.8568640 * 9.6798136 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 93.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355176 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.24 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 94.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.725437669 -379.725437669 0.030902189 0.016465733 2 1 0 -379.730202308 -0.004764639 0.011515723 0.002997259 3 2 0 -379.730505732 -0.000303424 0.002075473 0.000559394 4 3 0 -379.730513858 -0.000008126 0.000624003 0.000244519 5 4 0 -379.730514856 -0.000000998 0.000122683 0.000048653 6 5 0 -379.730514909 -0.000000053 0.000044924 0.000019402 7 6 0 -379.730514916 -0.000000007 0.000013905 0.000003139 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7305149162 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.70 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.79 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 88.74%, TOTAL = 93.73% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.71 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.94 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 75.64%, TOTAL = 91.89% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.55 , TOTAL = 11.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 12.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 78.33%, TOTAL = 88.35% NSERCH= 1 ENERGY= -379.7305149 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0327886 0.0273193 0.0000000 2 C 6.0 0.0327886 -0.0273193 0.0000000 3 C 6.0 0.0320009 0.0142645 0.0000000 4 C 6.0 -0.0320009 -0.0142645 0.0000000 5 C 6.0 -0.0109057 0.0371885 0.0000000 6 C 6.0 0.0109057 -0.0371885 0.0000000 7 H 1.0 -0.0024069 -0.0006044 0.0000000 8 H 1.0 0.0024069 0.0006044 0.0000000 9 H 1.0 0.0058631 -0.0025958 0.0000000 10 H 1.0 -0.0058631 0.0025958 0.0000000 11 C 6.0 0.1047059 0.1829514 0.0000000 12 C 6.0 -0.1047059 -0.1829514 0.0000000 13 H 1.0 0.0173736 -0.0454422 0.0000000 14 H 1.0 -0.0173736 0.0454422 0.0000000 15 C 6.0 -0.1380148 -0.1616332 0.0000000 16 C 6.0 0.1380148 0.1616332 0.0000000 17 H 1.0 -0.0136399 0.0312081 0.0000000 18 H 1.0 0.0136399 -0.0312081 0.0000000 19 H 1.0 0.0255531 0.0017635 0.0000000 20 H 1.0 -0.0255531 -0.0017635 0.0000000 MAXIMUM GRADIENT = 0.1829514 RMS GRADIENT = 0.0572681 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0289524216 PREDICTED ENERGY CHANGE WAS -0.0382058974 RATIO= -0.758 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.228760 TRIM/QA LAMBDA FOR NON-TS MODES = -0.83417734 TRIM/QA STEP HAS LENGTH = 0.150000 RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3952122511 -0.2913423109 0.0000000000 C 6.0 0.4332366577 -1.3278948618 0.0000000000 C 6.0 -0.9211106026 -1.0439975859 0.0000000000 H 1.0 0.7772994867 -2.3540776779 0.0000000000 H 1.0 -1.6427299763 -1.8502119208 0.0000000000 C 6.0 -2.8593096548 0.5559797984 0.0000000000 H 1.0 -3.2013883849 1.6175455840 0.0000000000 C 6.0 -3.7634759982 -0.3815038010 0.0000000000 H 1.0 -3.4636145588 -1.4312432605 0.0000000000 H 1.0 -4.8318284862 -0.1910341614 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3952122511 0.2913423109 0.0000000000 C 6.0 1.3952122511 -0.2913423109 0.0000000000 C 6.0 -0.4332366577 1.3278948618 0.0000000000 C 6.0 0.4332366577 -1.3278948618 0.0000000000 C 6.0 0.9211106026 1.0439975859 0.0000000000 C 6.0 -0.9211106026 -1.0439975859 0.0000000000 H 1.0 -0.7772994867 2.3540776779 0.0000000000 H 1.0 0.7772994867 -2.3540776779 0.0000000000 H 1.0 1.6427299763 1.8502119208 0.0000000000 H 1.0 -1.6427299763 -1.8502119208 0.0000000000 C 6.0 2.8593096548 -0.5559797984 0.0000000000 C 6.0 -2.8593096548 0.5559797984 0.0000000000 H 1.0 3.2013883849 -1.6175455840 0.0000000000 H 1.0 -3.2013883849 1.6175455840 0.0000000000 C 6.0 3.7634759982 0.3815038010 0.0000000000 C 6.0 -3.7634759982 -0.3815038010 0.0000000000 H 1.0 3.4636145588 1.4312432605 0.0000000000 H 1.0 -3.4636145588 -1.4312432605 0.0000000000 H 1.0 4.8318284862 0.1910341614 0.0000000000 H 1.0 -4.8318284862 -0.1910341614 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8506123 * 1.4141564 * 2.4423666 * 2 C 2.8506123 * 0.0000000 2.4423666 * 1.4141564 * 3 C 1.4141564 * 2.4423666 * 0.0000000 2.7935631 * 4 C 2.4423666 * 1.4141564 * 2.7935631 * 0.0000000 5 C 2.4355372 * 1.4170057 * 1.3837826 * 2.4215480 * 6 C 1.4170057 * 2.4355372 * 2.4215480 * 1.3837826 * 7 H 2.1532983 * 3.4231644 1.0823264 * 3.8758637 8 H 3.4231644 2.1532983 * 3.8758637 1.0823264 * 9 H 3.4145523 2.1558106 * 2.1406664 * 3.4004760 10 H 2.1558106 * 3.4145523 3.4004760 2.1406664 * 11 C 4.3380769 1.4878220 * 3.7933949 2.5459150 * 12 C 1.4878220 * 4.3380769 2.5459150 * 3.7933949 13 H 4.9772071 2.2407783 * 4.6782602 2.7832645 * 14 H 2.2407783 * 4.9772071 2.7832645 * 4.6782602 15 C 5.1594761 2.4619901 * 4.3020987 3.7433325 16 C 2.4619901 * 5.1594761 3.7433325 4.3020987 17 H 4.9907487 2.6917632 * 3.8982214 4.0982964 18 H 2.6917632 * 4.9907487 4.0982964 3.8982214 19 H 6.2278486 3.4703052 5.3864054 4.6534670 20 H 3.4703052 6.2278486 4.6534670 5.3864054 C C H H 1 C 2.4355372 * 1.4170057 * 2.1532983 * 3.4231644 2 C 1.4170057 * 2.4355372 * 3.4231644 2.1532983 * 3 C 1.3837826 * 2.4215480 * 1.0823264 * 3.8758637 4 C 2.4215480 * 1.3837826 * 3.8758637 1.0823264 * 5 C 0.0000000 2.7845112 * 2.1449724 * 3.4011170 6 C 2.7845112 * 0.0000000 3.4011170 2.1449724 * 7 H 2.1449724 * 3.4011170 0.0000000 4.9581756 8 H 3.4011170 2.1449724 * 4.9581756 0.0000000 9 H 1.0819963 * 3.8664877 2.4719270 * 4.2924376 10 H 3.8664877 1.0819963 * 4.2924376 2.4719270 * 11 C 2.5132734 * 3.8117894 4.6576132 2.7509857 * 12 C 3.8117894 2.5132734 * 2.7509857 * 4.6576132 13 H 3.5047794 4.1622056 5.6217211 2.5335127 * 14 H 4.1622056 3.5047794 2.5335127 * 5.6217211 15 C 2.9185508 * 4.8966729 4.9507262 4.0497724 16 C 4.8966729 2.9185508 * 4.0497724 4.9507262 17 H 2.5718253 * 5.0351397 4.3401584 4.6416531 18 H 5.0351397 2.5718253 * 4.6416531 4.3401584 19 H 4.0026567 5.8840132 6.0117447 4.7871494 20 H 5.8840132 4.0026567 4.7871494 6.0117447 H H C C 1 C 3.4145523 2.1558106 * 4.3380769 1.4878220 * 2 C 2.1558106 * 3.4145523 1.4878220 * 4.3380769 3 C 2.1406664 * 3.4004760 3.7933949 2.5459150 * 4 C 3.4004760 2.1406664 * 2.5459150 * 3.7933949 5 C 1.0819963 * 3.8664877 2.5132734 * 3.8117894 6 C 3.8664877 1.0819963 * 3.8117894 2.5132734 * 7 H 2.4719270 * 4.2924376 4.6576132 2.7509857 * 8 H 4.2924376 2.4719270 * 2.7509857 * 4.6576132 9 H 0.0000000 4.9484729 2.6962612 * 4.6843780 10 H 4.9484729 0.0000000 4.6843780 2.6962612 * 11 C 2.6962612 * 4.6843780 0.0000000 5.8257241 12 C 4.6843780 2.6962612 * 5.8257241 0.0000000 13 H 3.8019414 4.8497027 1.1153205 * 6.4386546 14 H 4.8497027 3.8019414 6.4386546 1.1153205 * 15 C 2.5796642 * 5.8487279 1.3024562 * 6.6250835 16 C 5.8487279 2.5796642 * 6.6250835 1.3024562 * 17 H 1.8684634 * 6.0698190 2.0770748 * 6.3832168 18 H 6.0698190 1.8684634 * 6.3832168 2.0770748 * 19 H 3.5948881 6.7887107 2.1092322 * 7.6997916 20 H 6.7887107 3.5948881 7.6997916 2.1092322 * H H C C 1 C 4.9772071 2.2407783 * 5.1594761 2.4619901 * 2 C 2.2407783 * 4.9772071 2.4619901 * 5.1594761 3 C 4.6782602 2.7832645 * 4.3020987 3.7433325 4 C 2.7832645 * 4.6782602 3.7433325 4.3020987 5 C 3.5047794 4.1622056 2.9185508 * 4.8966729 6 C 4.1622056 3.5047794 4.8966729 2.9185508 * 7 H 5.6217211 2.5335127 * 4.9507262 4.0497724 8 H 2.5335127 * 5.6217211 4.0497724 4.9507262 9 H 3.8019414 4.8497027 2.5796642 * 5.8487279 10 H 4.8497027 3.8019414 5.8487279 2.5796642 * 11 C 1.1153205 * 6.4386546 1.3024562 * 6.6250835 12 C 6.4386546 1.1153205 * 6.6250835 1.3024562 * 13 H 0.0000000 7.1736577 2.0765695 * 7.0736932 14 H 7.1736577 0.0000000 7.0736932 2.0765695 * 15 C 2.0765695 * 7.0736932 0.0000000 7.5655262 16 C 7.0736932 2.0765695 * 7.5655262 0.0000000 17 H 3.0600451 6.6676062 1.0917279 * 7.4509657 18 H 6.6676062 3.0600451 7.4509657 1.0917279 * 19 H 2.4350145 * 8.1588914 1.0851985 * 8.6143519 20 H 8.1588914 2.4350145 * 8.6143519 1.0851985 * H H H H 1 C 4.9907487 2.6917632 * 6.2278486 3.4703052 2 C 2.6917632 * 4.9907487 3.4703052 6.2278486 3 C 3.8982214 4.0982964 5.3864054 4.6534670 4 C 4.0982964 3.8982214 4.6534670 5.3864054 5 C 2.5718253 * 5.0351397 4.0026567 5.8840132 6 C 5.0351397 2.5718253 * 5.8840132 4.0026567 7 H 4.3401584 4.6416531 6.0117447 4.7871494 8 H 4.6416531 4.3401584 4.7871494 6.0117447 9 H 1.8684634 * 6.0698190 3.5948881 6.7887107 10 H 6.0698190 1.8684634 * 6.7887107 3.5948881 11 C 2.0770748 * 6.3832168 2.1092322 * 7.6997916 12 C 6.3832168 2.0770748 * 7.6997916 2.1092322 * 13 H 3.0600451 6.6676062 2.4350145 * 8.1588914 14 H 6.6676062 3.0600451 8.1588914 2.4350145 * 15 C 1.0917279 * 7.4509657 1.0851985 * 8.6143519 16 C 7.4509657 1.0917279 * 8.6143519 1.0851985 * 17 H 0.0000000 7.4953540 1.8466532 * 8.4525830 18 H 7.4953540 0.0000000 8.4525830 1.8466532 * 19 H 1.8466532 * 8.4525830 0.0000000 9.6712069 20 H 8.4525830 1.8466532 * 9.6712069 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 11.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 12.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355162 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.28 , TOTAL = 12.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 1.82 , TOTAL = 14.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 70.43%, TOTAL = 86.17% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.766186789 -379.766186789 0.013150843 0.010533175 2 1 0 -379.767739685 -0.001552896 0.006832894 0.002987237 3 2 0 -379.767853312 -0.000113627 0.000856202 0.000425912 4 3 0 -379.767856155 -0.000002843 0.000257099 0.000132762 5 4 0 -379.767856494 -0.000000339 0.000094558 0.000030487 6 5 0 -379.767856512 -0.000000019 0.000019110 0.000006360 7 6 0 -379.767856513 -0.000000001 0.000005530 0.000001895 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7678565131 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.68 , TOTAL = 13.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.81 , TOTAL = 15.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 84.07%, TOTAL = 86.05% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 13.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.66 , TOTAL = 15.9 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 94.07%, TOTAL = 86.39% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.70 , TOTAL = 16.4 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 4.13 , TOTAL = 20.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 65.47%, TOTAL = 82.07% NSERCH= 2 ENERGY= -379.7678565 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0293708 0.0114288 0.0000000 2 C 6.0 0.0293708 -0.0114288 0.0000000 3 C 6.0 0.0143342 0.0163964 0.0000000 4 C 6.0 -0.0143342 -0.0163964 0.0000000 5 C 6.0 -0.0005453 0.0205601 0.0000000 6 C 6.0 0.0005453 -0.0205601 0.0000000 7 H 1.0 -0.0013289 -0.0012225 0.0000000 8 H 1.0 0.0013289 0.0012225 0.0000000 9 H 1.0 0.0061312 -0.0010781 0.0000000 10 H 1.0 -0.0061312 0.0010781 0.0000000 11 C 6.0 -0.0066401 0.0407443 0.0000000 12 C 6.0 0.0066401 -0.0407443 0.0000000 13 H 1.0 0.0143133 -0.0228596 0.0000000 14 H 1.0 -0.0143133 0.0228596 0.0000000 15 C 6.0 -0.0127611 -0.0266896 0.0000000 16 C 6.0 0.0127611 0.0266896 0.0000000 17 H 1.0 -0.0111098 0.0099095 0.0000000 18 H 1.0 0.0111098 -0.0099095 0.0000000 19 H 1.0 0.0047129 0.0013515 0.0000000 20 H 1.0 -0.0047129 -0.0013515 0.0000000 MAXIMUM GRADIENT = 0.0407443 RMS GRADIENT = 0.0135217 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0373415970 PREDICTED ENERGY CHANGE WAS -0.0424446180 RATIO= 0.880 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.262082 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07632033 TRIM/QA STEP HAS LENGTH = 0.212132 RADIUS OF STEP TAKEN= 0.21213 CURRENT TRUST RADIUS= 0.21213 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3561288078 -0.2789970547 0.0000000000 C 6.0 0.4491185927 -1.3053867224 0.0000000000 C 6.0 -0.9198790060 -1.0195482048 0.0000000000 H 1.0 0.7757632575 -2.3559531429 0.0000000000 H 1.0 -1.6345557439 -1.8514569894 0.0000000000 C 6.0 -2.8900626655 0.5833938414 0.0000000000 H 1.0 -3.1827667541 1.5911413231 0.0000000000 C 6.0 -3.7563550073 -0.3913497401 0.0000000000 H 1.0 -3.4779864383 -1.4220550885 0.0000000000 H 1.0 -4.8295044728 -0.1892786579 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3561288078 0.2789970547 0.0000000000 C 6.0 1.3561288078 -0.2789970547 0.0000000000 C 6.0 -0.4491185927 1.3053867224 0.0000000000 C 6.0 0.4491185927 -1.3053867224 0.0000000000 C 6.0 0.9198790060 1.0195482048 0.0000000000 C 6.0 -0.9198790060 -1.0195482048 0.0000000000 H 1.0 -0.7757632575 2.3559531429 0.0000000000 H 1.0 0.7757632575 -2.3559531429 0.0000000000 H 1.0 1.6345557439 1.8514569894 0.0000000000 H 1.0 -1.6345557439 -1.8514569894 0.0000000000 C 6.0 2.8900626655 -0.5833938414 0.0000000000 C 6.0 -2.8900626655 0.5833938414 0.0000000000 H 1.0 3.1827667541 -1.5911413231 0.0000000000 H 1.0 -3.1827667541 1.5911413231 0.0000000000 C 6.0 3.7563550073 0.3913497401 0.0000000000 C 6.0 -3.7563550073 -0.3913497401 0.0000000000 H 1.0 3.4779864383 1.4220550885 0.0000000000 H 1.0 -3.4779864383 -1.4220550885 0.0000000000 H 1.0 4.8295044728 0.1892786579 0.0000000000 H 1.0 -4.8295044728 -0.1892786579 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.7690610 * 1.3697238 * 2.4019138 * 2 C 2.7690610 * 0.0000000 2.4019138 * 1.3697238 * 3 C 1.3697238 * 2.4019138 * 0.0000000 2.7609723 * 4 C 2.4019138 * 1.3697238 * 2.7609723 * 0.0000000 5 C 2.3934552 * 1.3698663 * 1.3985200 * 2.3721167 * 6 C 1.3698663 * 2.3934552 * 2.3721167 * 1.3985200 * 7 H 2.1565182 * 3.3893844 1.1001757 * 3.8607959 8 H 3.3893844 2.1565182 * 3.8607959 1.1001757 * 9 H 3.3788792 2.1485707 * 2.1540407 * 3.3720800 10 H 2.1485707 * 3.3788792 3.3720800 2.1540407 * 11 C 4.3328813 1.5638448 * 3.8363555 2.5454826 * 12 C 1.5638448 * 4.3328813 2.5454826 * 3.8363555 13 H 4.9090723 2.2490729 * 4.6454780 2.7485429 * 14 H 2.2490729 * 4.9090723 2.7485429 * 4.6454780 15 C 5.1137182 2.4920776 * 4.3036580 3.7170859 16 C 2.4920776 * 5.1137182 3.7170859 4.3036580 17 H 4.9674190 2.7195327 * 3.9288377 4.0759023 18 H 2.7195327 * 4.9674190 4.0759023 3.9288377 19 H 6.1862839 3.5047997 5.3953275 4.6283696 20 H 3.5047997 6.1862839 4.6283696 5.3953275 C C H H 1 C 2.3934552 * 1.3698663 * 2.1565182 * 3.3893844 2 C 1.3698663 * 2.3934552 * 3.3893844 2.1565182 * 3 C 1.3985200 * 2.3721167 * 1.1001757 * 3.8607959 4 C 2.3721167 * 1.3985200 * 3.8607959 1.1001757 * 5 C 0.0000000 2.7463838 * 2.1589768 * 3.3785764 6 C 2.7463838 * 0.0000000 3.3785764 2.1589768 * 7 H 2.1589768 * 3.3785764 0.0000000 4.9607757 8 H 3.3785764 2.1589768 * 4.9607757 0.0000000 9 H 1.0967384 * 3.8428905 2.4625503 * 4.2941617 10 H 3.8428905 1.0967384 * 4.2941617 2.4625503 * 11 C 2.5398911 * 3.8348254 4.6987275 2.7590267 * 12 C 3.8348254 2.5398911 * 2.7590267 * 4.6987275 13 H 3.4549039 4.1422724 5.5901265 2.5255896 * 14 H 4.1422724 3.4549039 2.5255896 * 5.5901265 15 C 2.9052073 * 4.8844444 4.9396116 4.0535910 16 C 4.8844444 2.9052073 * 4.0535910 4.9396116 17 H 2.5895802 * 5.0301737 4.3550605 4.6449280 18 H 5.0301737 2.5895802 * 4.6449280 4.3550605 19 H 3.9968136 5.8750892 6.0094513 4.7865460 20 H 5.8750892 3.9968136 4.7865460 6.0094513 H H C C 1 C 3.3788792 2.1485707 * 4.3328813 1.5638448 * 2 C 2.1485707 * 3.3788792 1.5638448 * 4.3328813 3 C 2.1540407 * 3.3720800 3.8363555 2.5454826 * 4 C 3.3720800 2.1540407 * 2.5454826 * 3.8363555 5 C 1.0967384 * 3.8428905 2.5398911 * 3.8348254 6 C 3.8428905 1.0967384 * 3.8348254 2.5398911 * 7 H 2.4625503 * 4.2941617 4.6987275 2.7590267 * 8 H 4.2941617 2.4625503 * 2.7590267 * 4.6987275 9 H 0.0000000 4.9395002 2.7394883 * 4.6989526 10 H 4.9395002 0.0000000 4.6989526 2.7394883 * 11 C 2.7394883 * 4.6989526 0.0000000 5.8967145 12 C 4.6989526 2.7394883 * 5.8967145 0.0000000 13 H 3.7747106 4.8243508 1.0493954 * 6.4504155 14 H 4.8243508 3.7747106 6.4504155 1.0493954 * 15 C 2.5756446 * 5.8388441 1.3040657 * 6.6491916 16 C 5.8388441 2.5756446 * 6.6491916 1.3040657 * 17 H 1.8927817 * 6.0707470 2.0898516 * 6.4230368 18 H 6.0707470 1.8927817 * 6.4230368 2.0898516 * 19 H 3.6014628 6.7785453 2.0876919 * 7.7296212 20 H 6.7785453 3.6014628 7.7296212 2.0876919 * H H C C 1 C 4.9090723 2.2490729 * 5.1137182 2.4920776 * 2 C 2.2490729 * 4.9090723 2.4920776 * 5.1137182 3 C 4.6454780 2.7485429 * 4.3036580 3.7170859 4 C 2.7485429 * 4.6454780 3.7170859 4.3036580 5 C 3.4549039 4.1422724 2.9052073 * 4.8844444 6 C 4.1422724 3.4549039 4.8844444 2.9052073 * 7 H 5.5901265 2.5255896 * 4.9396116 4.0535910 8 H 2.5255896 * 5.5901265 4.0535910 4.9396116 9 H 3.7747106 4.8243508 2.5756446 * 5.8388441 10 H 4.8243508 3.7747106 5.8388441 2.5756446 * 11 C 1.0493954 * 6.4504155 1.3040657 * 6.6491916 12 C 6.4504155 1.0493954 * 6.6491916 1.3040657 * 13 H 0.0000000 7.1166663 2.0638009 * 7.0420814 14 H 7.1166663 0.0000000 7.0420814 2.0638009 * 15 C 2.0638009 * 7.0420814 0.0000000 7.5533721 16 C 7.0420814 2.0638009 * 7.5533721 0.0000000 17 H 3.0276240 6.6628990 1.0676341 * 7.4581588 18 H 6.6628990 3.0276240 7.4581588 1.0676341 * 19 H 2.4252094 * 8.1339848 1.0920085 * 8.6054699 20 H 8.1339848 2.4252094 * 8.6054699 1.0920085 * H H H H 1 C 4.9674190 2.7195327 * 6.1862839 3.5047997 2 C 2.7195327 * 4.9674190 3.5047997 6.1862839 3 C 3.9288377 4.0759023 5.3953275 4.6283696 4 C 4.0759023 3.9288377 4.6283696 5.3953275 5 C 2.5895802 * 5.0301737 3.9968136 5.8750892 6 C 5.0301737 2.5895802 * 5.8750892 3.9968136 7 H 4.3550605 4.6449280 6.0094513 4.7865460 8 H 4.6449280 4.3550605 4.7865460 6.0094513 9 H 1.8927817 * 6.0707470 3.6014628 6.7785453 10 H 6.0707470 1.8927817 * 6.7785453 3.6014628 11 C 2.0898516 * 6.4230368 2.0876919 * 7.7296212 12 C 6.4230368 2.0898516 * 7.7296212 2.0876919 * 13 H 3.0276240 6.6628990 2.4252094 * 8.1339848 14 H 6.6628990 3.0276240 8.1339848 2.4252094 * 15 C 1.0676341 * 7.4581588 1.0920085 * 8.6054699 16 C 7.4581588 1.0676341 * 8.6054699 1.0920085 * 17 H 0.0000000 7.5149532 1.8293001 * 8.4623166 18 H 7.5149532 0.0000000 8.4623166 1.8293001 * 19 H 1.8293001 * 8.4623166 0.0000000 9.6664243 20 H 8.4623166 1.8293001 * 9.6664243 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 16.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 20.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 66.76%, TOTAL = 81.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355399 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.33 , TOTAL = 17.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 1.55 , TOTAL = 21.7 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 85.93%, TOTAL = 82.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.755902486 -379.755902486 0.025217226 0.009118620 2 1 0 -379.759084403 -0.003181918 0.012400628 0.003227858 3 2 0 -379.759372179 -0.000287775 0.001061695 0.000371216 4 3 0 -379.759375428 -0.000003249 0.000277616 0.000143846 5 4 0 -379.759375785 -0.000000357 0.000026358 0.000010431 6 5 0 -379.759375789 -0.000000004 0.000014139 0.000004004 7 6 0 -379.759375790 0.000000000 0.000002668 0.000001697 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7593757895 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.65 , TOTAL = 18.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.81 , TOTAL = 22.5 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 80.36%, TOTAL = 82.17% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 19.1 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 23.1 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 82.61% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.57 , TOTAL = 21.7 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 3.03 , TOTAL = 26.2 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 84.94%, TOTAL = 82.88% NSERCH= 3 ENERGY= -379.7593758 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0733450 -0.0183842 0.0000000 2 C 6.0 -0.0733450 0.0183842 0.0000000 3 C 6.0 -0.0322471 -0.0290226 0.0000000 4 C 6.0 0.0322471 0.0290226 0.0000000 5 C 6.0 0.0201666 -0.0400284 0.0000000 6 C 6.0 -0.0201666 0.0400284 0.0000000 7 H 1.0 -0.0026177 0.0158472 0.0000000 8 H 1.0 0.0026177 -0.0158472 0.0000000 9 H 1.0 0.0122287 0.0113393 0.0000000 10 H 1.0 -0.0122287 -0.0113393 0.0000000 11 C 6.0 0.0617431 -0.0464651 0.0000000 12 C 6.0 -0.0617431 0.0464651 0.0000000 13 H 1.0 -0.0073690 0.0330691 0.0000000 14 H 1.0 0.0073690 -0.0330691 0.0000000 15 C 6.0 -0.0321354 0.0133265 0.0000000 16 C 6.0 0.0321354 -0.0133265 0.0000000 17 H 1.0 0.0001203 -0.0093548 0.0000000 18 H 1.0 -0.0001203 0.0093548 0.0000000 19 H 1.0 0.0087423 -0.0032127 0.0000000 20 H 1.0 -0.0087423 0.0032127 0.0000000 MAXIMUM GRADIENT = 0.0733450 RMS GRADIENT = 0.0249322 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0084807236 PREDICTED ENERGY CHANGE WAS -0.0112995771 RATIO= -0.751 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.146710 TRIM/QA LAMBDA FOR NON-TS MODES = -0.46734686 TRIM/QA STEP HAS LENGTH = 0.106066 RADIUS OF STEP TAKEN= 0.10607 CURRENT TRUST RADIUS= 0.10607 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3773834710 -0.2840611793 0.0000000000 C 6.0 0.4398379716 -1.3130157464 0.0000000000 C 6.0 -0.9129624311 -1.0306067325 0.0000000000 H 1.0 0.7746662755 -2.3506111408 0.0000000000 H 1.0 -1.6294392113 -1.8476151568 0.0000000000 C 6.0 -2.8718774816 0.5701310782 0.0000000000 H 1.0 -3.1833937212 1.5997137164 0.0000000000 C 6.0 -3.7663979472 -0.3876465853 0.0000000000 H 1.0 -3.4794678510 -1.4242897340 0.0000000000 H 1.0 -4.8264321050 -0.1902436390 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3773834710 0.2840611793 0.0000000000 C 6.0 1.3773834710 -0.2840611793 0.0000000000 C 6.0 -0.4398379716 1.3130157464 0.0000000000 C 6.0 0.4398379716 -1.3130157464 0.0000000000 C 6.0 0.9129624311 1.0306067325 0.0000000000 C 6.0 -0.9129624311 -1.0306067325 0.0000000000 H 1.0 -0.7746662755 2.3506111408 0.0000000000 H 1.0 0.7746662755 -2.3506111408 0.0000000000 H 1.0 1.6294392113 1.8476151568 0.0000000000 H 1.0 -1.6294392113 -1.8476151568 0.0000000000 C 6.0 2.8718774816 -0.5701310782 0.0000000000 C 6.0 -2.8718774816 0.5701310782 0.0000000000 H 1.0 3.1833937212 -1.5997137164 0.0000000000 H 1.0 -3.1833937212 1.5997137164 0.0000000000 C 6.0 3.7663979472 0.3876465853 0.0000000000 C 6.0 -3.7663979472 -0.3876465853 0.0000000000 H 1.0 3.4794678510 1.4242897340 0.0000000000 H 1.0 -3.4794678510 -1.4242897340 0.0000000000 H 1.0 4.8264321050 0.1902436390 0.0000000000 H 1.0 -4.8264321050 -0.1902436390 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8127396 * 1.3920270 * 2.4192868 * 2 C 2.8127396 * 0.0000000 2.4192868 * 1.3920270 * 3 C 1.3920270 * 2.4192868 * 0.0000000 2.7694532 * 4 C 2.4192868 * 1.3920270 * 2.7694532 * 0.0000000 5 C 2.4089447 * 1.3942879 * 1.3819637 * 2.3909021 * 6 C 1.3942879 * 2.4089447 * 2.3909021 * 1.3819637 * 7 H 2.1526488 * 3.4018842 1.0902817 * 3.8596868 8 H 3.4018842 2.1526488 * 3.8596868 1.0902817 * 9 H 3.3890535 2.1465265 * 2.1372189 * 3.3770903 10 H 2.1465265 * 3.3890535 3.3770903 2.1372189 * 11 C 4.3342661 1.5216269 * 3.8096852 2.5429695 * 12 C 1.5216269 * 4.3342661 2.5429695 * 3.8096852 13 H 4.9345006 2.2344159 * 4.6488494 2.7584949 * 14 H 2.2344159 * 4.9345006 2.7584949 * 4.6488494 15 C 5.1448243 2.4816489 * 4.3068235 3.7360746 16 C 2.4816489 * 5.1448243 3.7360746 4.3068235 17 H 4.9889003 2.7087306 * 3.9208851 4.0905001 18 H 2.7087306 * 4.9889003 4.0905001 3.9208851 19 H 6.2045249 3.4815085 5.3846279 4.6370246 20 H 3.4815085 6.2045249 4.6370246 5.3846279 C C H H 1 C 2.4089447 * 1.3942879 * 2.1526488 * 3.4018842 2 C 1.3942879 * 2.4089447 * 3.4018842 2.1526488 * 3 C 1.3819637 * 2.3909021 * 1.0902817 * 3.8596868 4 C 2.3909021 * 1.3819637 * 3.8596868 1.0902817 * 5 C 0.0000000 2.7536526 * 2.1425457 * 3.3840449 6 C 2.7536526 * 0.0000000 3.3840449 2.1425457 * 7 H 2.1425457 * 3.3840449 0.0000000 4.9499416 8 H 3.3840449 2.1425457 * 4.9499416 0.0000000 9 H 1.0866654 * 3.8403082 2.4561613 * 4.2843600 10 H 3.8403082 1.0866654 * 4.2843600 2.4561613 * 11 C 2.5297648 * 3.8127485 4.6720463 2.7510733 * 12 C 3.8127485 2.5297648 * 2.7510733 * 4.6720463 13 H 3.4746862 4.1357002 5.5920752 2.5230566 * 14 H 4.1357002 3.4746862 2.5230566 * 5.5920752 15 C 2.9249773 * 4.8895660 4.9471703 4.0556767 16 C 4.8895660 2.9249773 * 4.0556767 4.9471703 17 H 2.5965239 * 5.0318943 4.3538177 4.6439023 18 H 5.0318943 2.5965239 * 4.6439023 4.3538177 19 H 4.0026810 5.8678041 6.0032900 4.7825463 20 H 5.8678041 4.0026810 4.7825463 6.0032900 H H C C 1 C 3.3890535 2.1465265 * 4.3342661 1.5216269 * 2 C 2.1465265 * 3.3890535 1.5216269 * 4.3342661 3 C 2.1372189 * 3.3770903 3.8096852 2.5429695 * 4 C 3.3770903 2.1372189 * 2.5429695 * 3.8096852 5 C 1.0866654 * 3.8403082 2.5297648 * 3.8127485 6 C 3.8403082 1.0866654 * 3.8127485 2.5297648 * 7 H 2.4561613 * 4.2843600 4.6720463 2.7510733 * 8 H 4.2843600 2.4561613 * 2.7510733 * 4.6720463 9 H 0.0000000 4.9269682 2.7182990 * 4.6790830 10 H 4.9269682 0.0000000 4.6790830 2.7182990 * 11 C 2.7182990 * 4.6790830 0.0000000 5.8558448 12 C 4.6790830 2.7182990 * 5.8558448 0.0000000 13 H 3.7813822 4.8192132 1.0756778 * 6.4323041 14 H 4.8192132 3.7813822 6.4323041 1.0756778 * 15 C 2.5880689 * 5.8405012 1.3105361 * 6.6407832 16 C 5.8405012 2.5880689 * 6.6407832 1.3105361 * 17 H 1.8978436 * 6.0668190 2.0849174 * 6.4085236 18 H 6.0668190 1.8978436 * 6.4085236 2.0849174 * 19 H 3.6010615 6.7698702 2.0972490 * 7.7076770 20 H 6.7698702 3.6010615 7.7076770 2.0972490 * H H C C 1 C 4.9345006 2.2344159 * 5.1448243 2.4816489 * 2 C 2.2344159 * 4.9345006 2.4816489 * 5.1448243 3 C 4.6488494 2.7584949 * 4.3068235 3.7360746 4 C 2.7584949 * 4.6488494 3.7360746 4.3068235 5 C 3.4746862 4.1357002 2.9249773 * 4.8895660 6 C 4.1357002 3.4746862 4.8895660 2.9249773 * 7 H 5.5920752 2.5230566 * 4.9471703 4.0556767 8 H 2.5230566 * 5.5920752 4.0556767 4.9471703 9 H 3.7813822 4.8192132 2.5880689 * 5.8405012 10 H 4.8192132 3.7813822 5.8405012 2.5880689 * 11 C 1.0756778 * 6.4323041 1.3105361 * 6.6407832 12 C 6.4323041 1.0756778 * 6.6407832 1.3105361 * 13 H 0.0000000 7.1254697 2.0711096 * 7.0546943 14 H 7.1254697 0.0000000 7.0546943 2.0711096 * 15 C 2.0711096 * 7.0546943 0.0000000 7.5725883 16 C 7.0546943 2.0711096 * 7.5725883 0.0000000 17 H 3.0384629 6.6651705 1.0756198 * 7.4689815 18 H 6.6651705 3.0384629 7.4689815 1.0756198 * 19 H 2.4297165 * 8.1328910 1.0782580 * 8.6122404 20 H 8.1328910 2.4297165 * 8.6122404 1.0782580 * H H H H 1 C 4.9889003 2.7087306 * 6.2045249 3.4815085 2 C 2.7087306 * 4.9889003 3.4815085 6.2045249 3 C 3.9208851 4.0905001 5.3846279 4.6370246 4 C 4.0905001 3.9208851 4.6370246 5.3846279 5 C 2.5965239 * 5.0318943 4.0026810 5.8678041 6 C 5.0318943 2.5965239 * 5.8678041 4.0026810 7 H 4.3538177 4.6439023 6.0032900 4.7825463 8 H 4.6439023 4.3538177 4.7825463 6.0032900 9 H 1.8978436 * 6.0668190 3.6010615 6.7698702 10 H 6.0668190 1.8978436 * 6.7698702 3.6010615 11 C 2.0849174 * 6.4085236 2.0972490 * 7.7076770 12 C 6.4085236 2.0849174 * 7.7076770 2.0972490 * 13 H 3.0384629 6.6651705 2.4297165 * 8.1328910 14 H 6.6651705 3.0384629 8.1328910 2.4297165 * 15 C 1.0756198 * 7.4689815 1.0782580 * 8.6122404 16 C 7.4689815 1.0756198 * 8.6122404 1.0782580 * 17 H 0.0000000 7.5193877 1.8267957 * 8.4613647 18 H 7.5193877 0.0000000 8.4613647 1.8267957 * 19 H 1.8267957 * 8.4613647 0.0000000 9.6603601 20 H 8.4613647 1.8267957 * 9.6603601 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 21.8 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 26.3 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 91.80%, TOTAL = 82.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355432 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.19 , TOTAL = 23.0 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 1.50 , TOTAL = 27.8 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 79.45%, TOTAL = 82.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.770821638 -379.770821638 0.013636637 0.005028206 2 1 0 -379.771888856 -0.001067218 0.007434087 0.001967836 3 2 0 -379.771998619 -0.000109763 0.000831339 0.000298555 4 3 0 -379.772001135 -0.000002517 0.000201147 0.000118432 5 4 0 -379.772001434 -0.000000299 0.000047204 0.000016342 6 5 0 -379.772001441 -0.000000007 0.000020107 0.000006292 7 6 0 -379.772001441 -0.000000001 0.000004004 0.000001275 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7720014415 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.67 , TOTAL = 23.7 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.94 , TOTAL = 28.7 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 71.38%, TOTAL = 82.36% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 24.3 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.76 , TOTAL = 29.5 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 81.70%, TOTAL = 82.34% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.55 , TOTAL = 26.8 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 3.02 , TOTAL = 32.5 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 84.56%, TOTAL = 82.55% NSERCH= 4 ENERGY= -379.7720014 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0184420 -0.0022458 0.0000000 2 C 6.0 -0.0184420 0.0022458 0.0000000 3 C 6.0 0.0020276 -0.0075789 0.0000000 4 C 6.0 -0.0020276 0.0075789 0.0000000 5 C 6.0 -0.0018819 -0.0049110 0.0000000 6 C 6.0 0.0018819 0.0049110 0.0000000 7 H 1.0 -0.0019005 0.0066174 0.0000000 8 H 1.0 0.0019005 -0.0066174 0.0000000 9 H 1.0 0.0076412 0.0030409 0.0000000 10 H 1.0 -0.0076412 -0.0030409 0.0000000 11 C 6.0 0.0205910 -0.0147795 0.0000000 12 C 6.0 -0.0205910 0.0147795 0.0000000 13 H 1.0 0.0017037 0.0084838 0.0000000 14 H 1.0 -0.0017037 -0.0084838 0.0000000 15 C 6.0 -0.0051106 0.0030750 0.0000000 16 C 6.0 0.0051106 -0.0030750 0.0000000 17 H 1.0 -0.0041683 -0.0031046 0.0000000 18 H 1.0 0.0041683 0.0031046 0.0000000 19 H 1.0 -0.0023836 0.0011732 0.0000000 20 H 1.0 0.0023836 -0.0011732 0.0000000 MAXIMUM GRADIENT = 0.0205910 RMS GRADIENT = 0.0066742 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0126256520 PREDICTED ENERGY CHANGE WAS -0.0128304112 RATIO= 0.984 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.113114 RADIUS OF STEP TAKEN= 0.11311 CURRENT TRUST RADIUS= 0.21213 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3900788441 -0.2820385426 0.0000000000 C 6.0 0.4557245820 -1.3177571172 0.0000000000 C 6.0 -0.9231272625 -1.0259261446 0.0000000000 H 1.0 0.7712327460 -2.3415270685 0.0000000000 H 1.0 -1.6161581819 -1.8446061555 0.0000000000 C 6.0 -2.8502818350 0.5556842275 0.0000000000 H 1.0 -3.1757734371 1.6046215741 0.0000000000 C 6.0 -3.7659860703 -0.3858271088 0.0000000000 H 1.0 -3.4897623151 -1.4269388724 0.0000000000 H 1.0 -4.8342139259 -0.1867703824 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3900788441 0.2820385426 0.0000000000 C 6.0 1.3900788441 -0.2820385426 0.0000000000 C 6.0 -0.4557245820 1.3177571172 0.0000000000 C 6.0 0.4557245820 -1.3177571172 0.0000000000 C 6.0 0.9231272625 1.0259261446 0.0000000000 C 6.0 -0.9231272625 -1.0259261446 0.0000000000 H 1.0 -0.7712327460 2.3415270685 0.0000000000 H 1.0 0.7712327460 -2.3415270685 0.0000000000 H 1.0 1.6161581819 1.8446061555 0.0000000000 H 1.0 -1.6161581819 -1.8446061555 0.0000000000 C 6.0 2.8502818350 -0.5556842275 0.0000000000 C 6.0 -2.8502818350 0.5556842275 0.0000000000 H 1.0 3.1757734371 -1.6046215741 0.0000000000 H 1.0 -3.1757734371 1.6046215741 0.0000000000 C 6.0 3.7659860703 0.3858271088 0.0000000000 C 6.0 -3.7659860703 -0.3858271088 0.0000000000 H 1.0 3.4897623151 1.4269388724 0.0000000000 H 1.0 -3.4897623151 -1.4269388724 0.0000000000 H 1.0 4.8342139259 0.1867703824 0.0000000000 H 1.0 -4.8342139259 -0.1867703824 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8368045 * 1.3948946 * 2.4426085 * 2 C 2.8368045 * 0.0000000 2.4426085 * 1.3948946 * 3 C 1.3948946 * 2.4426085 * 0.0000000 2.7886690 * 4 C 2.4426085 * 1.3948946 * 2.7886690 * 0.0000000 5 C 2.4298747 * 1.3888180 * 1.4093962 * 2.3898361 * 6 C 1.3888180 * 2.4298747 * 2.3898361 * 1.4093962 * 7 H 2.1504566 * 3.3991711 1.0712844 * 3.8595058 8 H 3.3991711 2.1504566 * 3.8595058 1.0712844 * 9 H 3.3880789 2.1386280 * 2.1378185 * 3.3685527 10 H 2.1386280 * 3.3880789 3.3685527 2.1378185 * 11 C 4.3223186 1.4856227 * 3.7999291 2.5128986 * 12 C 1.4856227 * 4.3223186 2.5128986 * 3.7999291 13 H 4.9402929 2.2221456 * 4.6613383 2.7351338 * 14 H 2.2221456 * 4.9402929 2.7351338 * 4.6613383 15 C 5.1571094 2.4679910 * 4.3233476 3.7229062 16 C 2.4679910 * 5.1571094 3.7229062 4.3233476 17 H 5.0123494 2.7072633 * 3.9469973 4.0913007 18 H 2.7072633 * 5.0123494 4.0913007 3.9469973 19 H 6.2250218 3.4758953 5.4094898 4.6297702 20 H 3.4758953 6.2250218 4.6297702 5.4094898 C C H H 1 C 2.4298747 * 1.3888180 * 2.1504566 * 3.3991711 2 C 1.3888180 * 2.4298747 * 3.3991711 2.1504566 * 3 C 1.4093962 * 2.3898361 * 1.0712844 * 3.8595058 4 C 2.3898361 * 1.4093962 * 3.8595058 1.0712844 * 5 C 0.0000000 2.7602090 * 2.1451484 * 3.3708772 6 C 2.7602090 * 0.0000000 3.3708772 2.1451484 * 7 H 2.1451484 * 3.3708772 0.0000000 4.9305371 8 H 3.3708772 2.1451484 * 4.9305371 0.0000000 9 H 1.0726271 * 3.8324830 2.4385581 * 4.2705515 10 H 3.8324830 1.0726271 * 4.2705515 2.4385581 * 11 C 2.4930736 * 3.8025970 4.6378013 2.7407444 * 12 C 3.8025970 2.4930736 * 2.7407444 * 4.6378013 13 H 3.4632638 4.1395501 5.5813033 2.5149246 * 14 H 4.1395501 3.4632638 2.5149246 * 5.5813033 15 C 2.9140304 * 4.8970227 4.9407608 4.0505565 16 C 4.8970227 2.9140304 * 4.0505565 4.9407608 17 H 2.5977734 * 5.0487762 4.3580443 4.6466911 18 H 5.0487762 2.5977734 * 4.6466911 4.3580443 19 H 4.0000977 5.8836732 6.0053317 4.7854053 20 H 5.8836732 4.0000977 4.7854053 6.0053317 H H C C 1 C 3.3880789 2.1386280 * 4.3223186 1.4856227 * 2 C 2.1386280 * 3.3880789 1.4856227 * 4.3223186 3 C 2.1378185 * 3.3685527 3.7999291 2.5128986 * 4 C 3.3685527 2.1378185 * 2.5128986 * 3.7999291 5 C 1.0726271 * 3.8324830 2.4930736 * 3.8025970 6 C 3.8324830 1.0726271 * 3.8025970 2.4930736 * 7 H 2.4385581 * 4.2705515 4.6378013 2.7407444 * 8 H 4.2705515 2.4385581 * 2.7407444 * 4.6378013 9 H 0.0000000 4.9049115 2.6989730 * 4.6486994 10 H 4.9049115 0.0000000 4.6486994 2.6989730 * 11 C 2.6989730 * 4.6486994 0.0000000 5.8078883 12 C 4.6486994 2.6989730 * 5.8078883 0.0000000 13 H 3.7854421 4.7979372 1.0982779 * 6.4015829 14 H 4.7979372 3.7854421 6.4015829 1.0982779 * 15 C 2.5980370 * 5.8260029 1.3133765 * 6.6184479 16 C 5.8260029 2.5980370 * 6.6184479 1.3133765 * 17 H 1.9195933 * 6.0641101 2.0832018 * 6.3996285 18 H 6.0641101 1.9195933 * 6.3996285 2.0832018 * 19 H 3.6199865 6.7626763 2.1183072 * 7.6933460 20 H 6.7626763 3.6199865 7.6933460 2.1183072 * H H C C 1 C 4.9402929 2.2221456 * 5.1571094 2.4679910 * 2 C 2.2221456 * 4.9402929 2.4679910 * 5.1571094 3 C 4.6613383 2.7351338 * 4.3233476 3.7229062 4 C 2.7351338 * 4.6613383 3.7229062 4.3233476 5 C 3.4632638 4.1395501 2.9140304 * 4.8970227 6 C 4.1395501 3.4632638 4.8970227 2.9140304 * 7 H 5.5813033 2.5149246 * 4.9407608 4.0505565 8 H 2.5149246 * 5.5813033 4.0505565 4.9407608 9 H 3.7854421 4.7979372 2.5980370 * 5.8260029 10 H 4.7979372 3.7854421 5.8260029 2.5980370 * 11 C 1.0982779 * 6.4015829 1.3133765 * 6.6184479 12 C 6.4015829 1.0982779 * 6.6184479 1.3133765 * 13 H 0.0000000 7.1162764 2.0761110 * 7.0479419 14 H 7.1162764 0.0000000 7.0479419 2.0761110 * 15 C 2.0761110 * 7.0479419 0.0000000 7.5713971 16 C 7.0479419 2.0761110 * 7.5713971 0.0000000 17 H 3.0477775 6.6679036 1.0771320 * 7.4787703 18 H 6.6679036 3.0477775 7.4787703 1.0771320 * 19 H 2.4412108 * 8.1345067 1.0866160 * 8.6192406 20 H 8.1345067 2.4412108 * 8.6192406 1.0866160 * H H H H 1 C 5.0123494 2.7072633 * 6.2250218 3.4758953 2 C 2.7072633 * 5.0123494 3.4758953 6.2250218 3 C 3.9469973 4.0913007 5.4094898 4.6297702 4 C 4.0913007 3.9469973 4.6297702 5.4094898 5 C 2.5977734 * 5.0487762 4.0000977 5.8836732 6 C 5.0487762 2.5977734 * 5.8836732 4.0000977 7 H 4.3580443 4.6466911 6.0053317 4.7854053 8 H 4.6466911 4.3580443 4.7854053 6.0053317 9 H 1.9195933 * 6.0641101 3.6199865 6.7626763 10 H 6.0641101 1.9195933 * 6.7626763 3.6199865 11 C 2.0832018 * 6.3996285 2.1183072 * 7.6933460 12 C 6.3996285 2.0832018 * 7.6933460 2.1183072 * 13 H 3.0477775 6.6679036 2.4412108 * 8.1345067 14 H 6.6679036 3.0477775 8.1345067 2.4412108 * 15 C 1.0771320 * 7.4787703 1.0866160 * 8.6192406 16 C 7.4787703 1.0771320 * 8.6192406 1.0866160 * 17 H 0.0000000 7.5404497 1.8290894 * 8.4789526 18 H 7.5404497 0.0000000 8.4789526 1.8290894 * 19 H 1.8290894 * 8.4789526 0.0000000 9.6756411 20 H 8.4789526 1.8290894 * 9.6756411 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 26.9 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 32.6 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 91.04%, TOTAL = 82.58% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355771 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.23 , TOTAL = 28.2 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 1.58 , TOTAL = 34.2 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 77.96%, TOTAL = 82.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.770216992 -379.770216992 0.008191274 0.005799326 2 1 0 -379.770813913 -0.000596921 0.004269501 0.001741319 3 2 0 -379.770861576 -0.000047663 0.000904048 0.000423219 4 3 0 -379.770864331 -0.000002756 0.000195417 0.000092687 5 4 0 -379.770864473 -0.000000142 0.000052630 0.000020668 6 5 0 -379.770864482 -0.000000010 0.000020748 0.000008192 7 6 0 -379.770864483 -0.000000001 0.000004688 0.000002066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7708644831 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.61 , TOTAL = 28.8 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 35.1 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 66.40%, TOTAL = 81.95% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.58 , TOTAL = 29.4 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.99 , TOTAL = 36.1 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 58.67%, TOTAL = 81.31% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.37 , TOTAL = 31.7 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 2.60 , TOTAL = 38.7 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 91.29%, TOTAL = 81.98% NSERCH= 5 ENERGY= -379.7708645 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0057982 -0.0045275 0.0000000 2 C 6.0 0.0057982 0.0045275 0.0000000 3 C 6.0 -0.0336385 0.0203880 0.0000000 4 C 6.0 0.0336385 -0.0203880 0.0000000 5 C 6.0 0.0407931 -0.0091170 0.0000000 6 C 6.0 -0.0407931 0.0091170 0.0000000 7 H 1.0 0.0047671 -0.0097246 0.0000000 8 H 1.0 -0.0047671 0.0097246 0.0000000 9 H 1.0 -0.0026124 -0.0057608 0.0000000 10 H 1.0 0.0026124 0.0057608 0.0000000 11 C 6.0 -0.0182197 0.0118811 0.0000000 12 C 6.0 0.0182197 -0.0118811 0.0000000 13 H 1.0 0.0088452 -0.0103395 0.0000000 14 H 1.0 -0.0088452 0.0103395 0.0000000 15 C 6.0 -0.0070859 0.0002239 0.0000000 16 C 6.0 0.0070859 -0.0002239 0.0000000 17 H 1.0 -0.0044753 -0.0024879 0.0000000 18 H 1.0 0.0044753 0.0024879 0.0000000 19 H 1.0 0.0059824 0.0021089 0.0000000 20 H 1.0 -0.0059824 -0.0021089 0.0000000 MAXIMUM GRADIENT = 0.0407931 RMS GRADIENT = 0.0119454 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0011369584 PREDICTED ENERGY CHANGE WAS -0.0023833358 RATIO= -0.477 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.085523 TRIM/QA LAMBDA FOR NON-TS MODES = -0.36927131 TRIM/QA STEP HAS LENGTH = 0.056557 RADIUS OF STEP TAKEN= 0.05656 CURRENT TRUST RADIUS= 0.05656 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3897330503 -0.2834002786 0.0000000000 C 6.0 0.4453437649 -1.3107481703 0.0000000000 C 6.0 -0.9091589846 -1.0286950643 0.0000000000 H 1.0 0.7725315962 -2.3438741582 0.0000000000 H 1.0 -1.6151704097 -1.8463594139 0.0000000000 C 6.0 -2.8537479491 0.5584180080 0.0000000000 H 1.0 -3.1712530052 1.6013931967 0.0000000000 C 6.0 -3.7690148265 -0.3858466463 0.0000000000 H 1.0 -3.4930048686 -1.4282268907 0.0000000000 H 1.0 -4.8329839056 -0.1854396087 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3897330503 0.2834002786 0.0000000000 C 6.0 1.3897330503 -0.2834002786 0.0000000000 C 6.0 -0.4453437649 1.3107481703 0.0000000000 C 6.0 0.4453437649 -1.3107481703 0.0000000000 C 6.0 0.9091589846 1.0286950643 0.0000000000 C 6.0 -0.9091589846 -1.0286950643 0.0000000000 H 1.0 -0.7725315962 2.3438741582 0.0000000000 H 1.0 0.7725315962 -2.3438741582 0.0000000000 H 1.0 1.6151704097 1.8463594139 0.0000000000 H 1.0 -1.6151704097 -1.8463594139 0.0000000000 C 6.0 2.8537479491 -0.5584180080 0.0000000000 C 6.0 -2.8537479491 0.5584180080 0.0000000000 H 1.0 3.1712530052 -1.6013931967 0.0000000000 H 1.0 -3.1712530052 1.6013931967 0.0000000000 C 6.0 3.7690148265 0.3858466463 0.0000000000 C 6.0 -3.7690148265 -0.3858466463 0.0000000000 H 1.0 3.4930048686 1.4282268907 0.0000000000 H 1.0 -3.4930048686 -1.4282268907 0.0000000000 H 1.0 4.8329839056 0.1854396087 0.0000000000 H 1.0 -4.8329839056 -0.1854396087 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8366696 * 1.3954622 * 2.4308057 * 2 C 2.8366696 * 0.0000000 2.4308057 * 1.3954622 * 3 C 1.3954622 * 2.4308057 * 0.0000000 2.7686761 * 4 C 2.4308057 * 1.3954622 * 2.7686761 * 0.0000000 5 C 2.4166855 * 1.3973352 * 1.3835576 * 2.3849778 * 6 C 1.3973352 * 2.4166855 * 2.3849778 * 1.3835576 * 7 H 2.1509278 * 3.4026401 1.0836979 * 3.8522052 8 H 3.4026401 2.1509278 * 3.8522052 1.0836979 * 9 H 3.3870763 2.1416579 * 2.1289899 * 3.3668713 10 H 2.1416579 * 3.3870763 3.3668713 2.1289899 * 11 C 4.3261749 1.4896222 * 3.7918054 2.5231749 * 12 C 1.4896222 * 4.3261749 2.5231749 * 3.7918054 13 H 4.9350826 2.2160593 * 4.6433113 2.7413602 * 14 H 2.2160593 * 4.9350826 2.7413602 * 4.6433113 15 C 5.1597650 2.4716135 * 4.3146566 3.7316516 16 C 2.4716135 * 5.1597650 3.7316516 4.3146566 17 H 5.0151528 2.7117190 * 3.9401004 4.0975874 18 H 2.7117190 * 5.0151528 4.0975874 3.9401004 19 H 6.2234880 3.4750234 5.3969494 4.6357269 20 H 3.4750234 6.2234880 4.6357269 5.3969494 C C H H 1 C 2.4166855 * 1.3973352 * 2.1509278 * 3.4026401 2 C 1.3973352 * 2.4166855 * 3.4026401 2.1509278 * 3 C 1.3835576 * 2.3849778 * 1.0836979 * 3.8522052 4 C 2.3849778 * 1.3835576 * 3.8522052 1.0836979 * 5 C 0.0000000 2.7457484 * 2.1348956 * 3.3753356 6 C 2.7457484 * 0.0000000 3.3753356 2.1348956 * 7 H 2.1348956 * 3.3753356 0.0000000 4.9358084 8 H 3.3753356 2.1348956 * 4.9358084 0.0000000 9 H 1.0802903 * 3.8259871 2.4389838 * 4.2741195 10 H 3.8259871 1.0802903 * 4.2741195 2.4389838 * 11 C 2.5100506 * 3.7921800 4.6446962 2.7421370 * 12 C 3.7921800 2.5100506 * 2.7421370 * 4.6446962 13 H 3.4690681 4.1204059 5.5784022 2.5110043 * 14 H 4.1204059 3.4690681 2.5110043 * 5.5784022 15 C 2.9312164 * 4.8873550 4.9456562 4.0534291 16 C 4.8873550 2.9312164 * 4.0534291 4.9456562 17 H 2.6145526 * 5.0413800 4.3627069 4.6507764 18 H 5.0413800 2.6145526 * 4.6507764 4.3627069 19 H 4.0134127 5.8690994 6.0067166 4.7837957 20 H 5.8690994 4.0134127 4.7837957 6.0067166 H H C C 1 C 3.3870763 2.1416579 * 4.3261749 1.4896222 * 2 C 2.1416579 * 3.3870763 1.4896222 * 4.3261749 3 C 2.1289899 * 3.3668713 3.7918054 2.5231749 * 4 C 3.3668713 2.1289899 * 2.5231749 * 3.7918054 5 C 1.0802903 * 3.8259871 2.5100506 * 3.7921800 6 C 3.8259871 1.0802903 * 3.7921800 2.5100506 * 7 H 2.4389838 * 4.2741195 4.6446962 2.7421370 * 8 H 4.2741195 2.4389838 * 2.7421370 * 4.6446962 9 H 0.0000000 4.9062485 2.7050007 * 4.6508090 10 H 4.9062485 0.0000000 4.6508090 2.7050007 * 11 C 2.7050007 * 4.6508090 0.0000000 5.8157400 12 C 4.6508090 2.7050007 * 5.8157400 0.0000000 13 H 3.7826434 4.7926879 1.0902324 * 6.4004235 14 H 4.7926879 3.7826434 6.4004235 1.0902324 * 15 C 2.6023342 * 5.8285671 1.3150472 * 6.6250108 16 C 5.8285671 2.6023342 * 6.6250108 1.3150472 * 17 H 1.9238236 * 6.0676495 2.0869613 * 6.4060783 18 H 6.0676495 1.9238236 * 6.4060783 2.0869613 * 19 H 3.6211847 6.7606879 2.1144028 * 7.6957754 20 H 6.7606879 3.6211847 7.6957754 2.1144028 * H H C C 1 C 4.9350826 2.2160593 * 5.1597650 2.4716135 * 2 C 2.2160593 * 4.9350826 2.4716135 * 5.1597650 3 C 4.6433113 2.7413602 * 4.3146566 3.7316516 4 C 2.7413602 * 4.6433113 3.7316516 4.3146566 5 C 3.4690681 4.1204059 2.9312164 * 4.8873550 6 C 4.1204059 3.4690681 4.8873550 2.9312164 * 7 H 5.5784022 2.5110043 * 4.9456562 4.0534291 8 H 2.5110043 * 5.5784022 4.0534291 4.9456562 9 H 3.7826434 4.7926879 2.6023342 * 5.8285671 10 H 4.7926879 3.7826434 5.8285671 2.6023342 * 11 C 1.0902324 * 6.4004235 1.3150472 * 6.6250108 12 C 6.4004235 1.0902324 * 6.6250108 1.3150472 * 13 H 0.0000000 7.1052954 2.0751967 * 7.0459117 14 H 7.1052954 0.0000000 7.0459117 2.0751967 * 15 C 2.0751967 * 7.0459117 0.0000000 7.5774271 16 C 7.0459117 2.0751967 * 7.5774271 0.0000000 17 H 3.0466575 6.6665073 1.0783033 * 7.4851715 18 H 6.6665073 3.0466575 7.4851715 1.0783033 * 19 H 2.4401068 * 8.1285136 1.0826787 * 8.6209483 20 H 8.1285136 2.4401068 * 8.6209483 1.0826787 * H H H H 1 C 5.0151528 2.7117190 * 6.2234880 3.4750234 2 C 2.7117190 * 5.0151528 3.4750234 6.2234880 3 C 3.9401004 4.0975874 5.3969494 4.6357269 4 C 4.0975874 3.9401004 4.6357269 5.3969494 5 C 2.6145526 * 5.0413800 4.0134127 5.8690994 6 C 5.0413800 2.6145526 * 5.8690994 4.0134127 7 H 4.3627069 4.6507764 6.0067166 4.7837957 8 H 4.6507764 4.3627069 4.7837957 6.0067166 9 H 1.9238236 * 6.0676495 3.6211847 6.7606879 10 H 6.0676495 1.9238236 * 6.7606879 3.6211847 11 C 2.0869613 * 6.4060783 2.1144028 * 7.6957754 12 C 6.4060783 2.0869613 * 7.6957754 2.1144028 * 13 H 3.0466575 6.6665073 2.4401068 * 8.1285136 14 H 6.6665073 3.0466575 8.1285136 2.4401068 * 15 C 1.0783033 * 7.4851715 1.0826787 * 8.6209483 16 C 7.4851715 1.0783033 * 8.6209483 1.0826787 * 17 H 0.0000000 7.5474274 1.8275842 * 8.4809203 18 H 7.5474274 0.0000000 8.4809203 1.8275842 * 19 H 1.8275842 * 8.4809203 0.0000000 9.6730804 20 H 8.4809203 1.8275842 * 9.6730804 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 31.8 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 38.8 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 81.94%, TOTAL = 81.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355901 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.16 , TOTAL = 33.0 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 1.38 , TOTAL = 40.2 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 84.18%, TOTAL = 82.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.773509087 -379.773509087 0.007047398 0.003213665 2 1 0 -379.773710325 -0.000201238 0.003375241 0.000880706 3 2 0 -379.773726221 -0.000015897 0.000538450 0.000208573 4 3 0 -379.773726888 -0.000000667 0.000100110 0.000047183 5 4 0 -379.773726925 -0.000000037 0.000030363 0.000009918 6 5 0 -379.773726929 -0.000000004 0.000013894 0.000004377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7737269292 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.50 , TOTAL = 33.5 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.55 , TOTAL = 40.7 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 91.04%, TOTAL = 82.18% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 34.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 41.3 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 82.41% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.21 , TOTAL = 36.2 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 2.22 , TOTAL = 43.5 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 99.69%, TOTAL = 83.29% NSERCH= 6 ENERGY= -379.7737269 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0089470 0.0038865 0.0000000 2 C 6.0 0.0089470 -0.0038865 0.0000000 3 C 6.0 -0.0002535 -0.0000362 0.0000000 4 C 6.0 0.0002535 0.0000362 0.0000000 5 C 6.0 0.0021721 -0.0008000 0.0000000 6 C 6.0 -0.0021721 0.0008000 0.0000000 7 H 1.0 0.0002920 0.0009680 0.0000000 8 H 1.0 -0.0002920 -0.0009680 0.0000000 9 H 1.0 0.0032309 -0.0014021 0.0000000 10 H 1.0 -0.0032309 0.0014021 0.0000000 11 C 6.0 -0.0118208 0.0021486 0.0000000 12 C 6.0 0.0118208 -0.0021486 0.0000000 13 H 1.0 0.0060047 -0.0039250 0.0000000 14 H 1.0 -0.0060047 0.0039250 0.0000000 15 C 6.0 -0.0018443 0.0012043 0.0000000 16 C 6.0 0.0018443 -0.0012043 0.0000000 17 H 1.0 -0.0044027 -0.0013339 0.0000000 18 H 1.0 0.0044027 0.0013339 0.0000000 19 H 1.0 0.0022854 0.0024802 0.0000000 20 H 1.0 -0.0022854 -0.0024802 0.0000000 MAXIMUM GRADIENT = 0.0118208 RMS GRADIENT = 0.0034020 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0028624461 PREDICTED ENERGY CHANGE WAS -0.0031420733 RATIO= 0.911 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.066560 RADIUS OF STEP TAKEN= 0.06656 CURRENT TRUST RADIUS= 0.11311 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3821871039 -0.2779824934 0.0000000000 C 6.0 0.4436444718 -1.3158456329 0.0000000000 C 6.0 -0.9061396908 -1.0338901384 0.0000000000 H 1.0 0.7723738108 -2.3396522198 0.0000000000 H 1.0 -1.6081216414 -1.8469865230 0.0000000000 C 6.0 -2.8650819533 0.5590538732 0.0000000000 H 1.0 -3.1623270852 1.5983580684 0.0000000000 C 6.0 -3.7779292587 -0.3846775733 0.0000000000 H 1.0 -3.5001845429 -1.4307736421 0.0000000000 H 1.0 -4.8273596931 -0.1818546527 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3821871039 0.2779824934 0.0000000000 C 6.0 1.3821871039 -0.2779824934 0.0000000000 C 6.0 -0.4436444718 1.3158456329 0.0000000000 C 6.0 0.4436444718 -1.3158456329 0.0000000000 C 6.0 0.9061396908 1.0338901384 0.0000000000 C 6.0 -0.9061396908 -1.0338901384 0.0000000000 H 1.0 -0.7723738108 2.3396522198 0.0000000000 H 1.0 0.7723738108 -2.3396522198 0.0000000000 H 1.0 1.6081216414 1.8469865230 0.0000000000 H 1.0 -1.6081216414 -1.8469865230 0.0000000000 C 6.0 2.8650819533 -0.5590538732 0.0000000000 C 6.0 -2.8650819533 0.5590538732 0.0000000000 H 1.0 3.1623270852 -1.5983580684 0.0000000000 H 1.0 -3.1623270852 1.5983580684 0.0000000000 C 6.0 3.7779292587 0.3846775733 0.0000000000 C 6.0 -3.7779292587 -0.3846775733 0.0000000000 H 1.0 3.5001845429 1.4307736421 0.0000000000 H 1.0 -3.5001845429 -1.4307736421 0.0000000000 H 1.0 4.8273596931 0.1818546527 0.0000000000 H 1.0 -4.8273596931 -0.1818546527 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8197273 * 1.3992935 * 2.4236231 * 2 C 2.8197273 * 0.0000000 2.4236231 * 1.3992935 * 3 C 1.3992935 * 2.4236231 * 0.0000000 2.7772433 * 4 C 2.4236231 * 1.3992935 * 2.7772433 * 0.0000000 5 C 2.4099452 * 1.3955755 * 1.3789185 * 2.3948194 * 6 C 1.3955755 * 2.4099452 * 2.3948194 * 1.3789185 * 7 H 2.1499661 * 3.3903015 1.0752874 * 3.8524492 8 H 3.3903015 2.1499661 * 3.8524492 1.0752874 * 9 H 3.3769394 2.1369464 * 2.1193996 * 3.3703879 10 H 2.1369464 * 3.3769394 3.3703879 2.1193996 * 11 C 4.3289634 1.5092973 * 3.8030144 2.5369457 * 12 C 1.5092973 * 4.3289634 2.5369457 * 3.8030144 13 H 4.9166313 2.2163687 * 4.6363363 2.7333219 * 14 H 2.2163687 * 4.9166313 2.7333219 * 4.6363363 15 C 5.1612193 2.4856989 * 4.3230497 3.7428912 16 C 2.4856989 * 5.1612193 3.7428912 4.3230497 17 H 5.0166204 2.7213527 * 3.9455032 4.1093010 18 H 2.7213527 * 5.0166204 4.1093010 3.9455032 19 H 6.2102908 3.4757250 5.3916065 4.6325010 20 H 3.4757250 6.2102908 4.6325010 5.3916065 C C H H 1 C 2.4099452 * 1.3955755 * 2.1499661 * 3.3903015 2 C 1.3955755 * 2.4099452 * 3.3903015 2.1499661 * 3 C 1.3789185 * 2.3948194 * 1.0752874 * 3.8524492 4 C 2.3948194 * 1.3789185 * 3.8524492 1.0752874 * 5 C 0.0000000 2.7495585 * 2.1265987 * 3.3761933 6 C 2.7495585 * 0.0000000 3.3761933 2.1265987 * 7 H 2.1265987 * 3.3761933 0.0000000 4.9276907 8 H 3.3761933 2.1265987 * 4.9276907 0.0000000 9 H 1.0741994 * 3.8237364 2.4309418 * 4.2692410 10 H 3.8237364 1.0741994 * 4.2692410 2.4309418 * 11 C 2.5248615 * 3.8009975 4.6511914 2.7477187 * 12 C 3.8009975 2.5248615 * 2.7477187 * 4.6511914 13 H 3.4668591 4.1074379 5.5668480 2.5022777 * 14 H 4.1074379 3.4668591 2.5022777 * 5.5668480 15 C 2.9442575 * 4.8941635 4.9524927 4.0565178 16 C 4.8941635 2.9442575 * 4.0565178 4.9524927 17 H 2.6242304 * 5.0487881 4.3681592 4.6537149 18 H 5.0487881 2.6242304 * 4.6537149 4.3681592 19 H 4.0127211 5.8609769 6.0010920 4.7750296 20 H 5.8609769 4.0127211 4.7750296 6.0010920 H H C C 1 C 3.3769394 2.1369464 * 4.3289634 1.5092973 * 2 C 2.1369464 * 3.3769394 1.5092973 * 4.3289634 3 C 2.1193996 * 3.3703879 3.8030144 2.5369457 * 4 C 3.3703879 2.1193996 * 2.5369457 * 3.8030144 5 C 1.0741994 * 3.8237364 2.5248615 * 3.8009975 6 C 3.8237364 1.0741994 * 3.8009975 2.5248615 * 7 H 2.4309418 * 4.2692410 4.6511914 2.7477187 * 8 H 4.2692410 2.4309418 * 2.7477187 * 4.6511914 9 H 0.0000000 4.8979238 2.7145865 * 4.6549244 10 H 4.8979238 0.0000000 4.6549244 2.7145865 * 11 C 2.7145865 * 4.6549244 0.0000000 5.8382312 12 C 4.6549244 2.7145865 * 5.8382312 0.0000000 13 H 3.7796764 4.7769234 1.0809754 * 6.4018814 14 H 4.7769234 3.7796764 6.4018814 1.0809754 * 15 C 2.6165650 * 5.8300831 1.3129811 * 6.6452995 16 C 5.8300831 2.6165650 * 6.6452995 1.3129811 * 17 H 1.9373010 * 6.0694731 2.0887242 * 6.4246800 18 H 6.0694731 1.9373010 * 6.4246800 2.0887242 * 19 H 3.6243838 6.7477119 2.0974936 * 7.7016841 20 H 6.7477119 3.6243838 7.7016841 2.0974936 * H H C C 1 C 4.9166313 2.2163687 * 5.1612193 2.4856989 * 2 C 2.2163687 * 4.9166313 2.4856989 * 5.1612193 3 C 4.6363363 2.7333219 * 4.3230497 3.7428912 4 C 2.7333219 * 4.6363363 3.7428912 4.3230497 5 C 3.4668591 4.1074379 2.9442575 * 4.8941635 6 C 4.1074379 3.4668591 4.8941635 2.9442575 * 7 H 5.5668480 2.5022777 * 4.9524927 4.0565178 8 H 2.5022777 * 5.5668480 4.0565178 4.9524927 9 H 3.7796764 4.7769234 2.6165650 * 5.8300831 10 H 4.7769234 3.7796764 5.8300831 2.6165650 * 11 C 1.0809754 * 6.4018814 1.3129811 * 6.6452995 12 C 6.4018814 1.0809754 * 6.6452995 1.3129811 * 13 H 0.0000000 7.0866243 2.0763902 * 7.0455786 14 H 7.0866243 0.0000000 7.0455786 2.0763902 * 15 C 2.0763902 * 7.0455786 0.0000000 7.5949263 16 C 7.0455786 2.0763902 * 7.5949263 0.0000000 17 H 3.0479151 6.6646189 1.0823396 * 7.5011202 18 H 6.6646189 3.0479151 7.5011202 1.0823396 * 19 H 2.4375174 * 8.1142823 1.0688505 * 8.6239177 20 H 8.1142823 2.4375174 * 8.6239177 1.0688505 * H H H H 1 C 5.0166204 2.7213527 * 6.2102908 3.4757250 2 C 2.7213527 * 5.0166204 3.4757250 6.2102908 3 C 3.9455032 4.1093010 5.3916065 4.6325010 4 C 4.1093010 3.9455032 4.6325010 5.3916065 5 C 2.6242304 * 5.0487881 4.0127211 5.8609769 6 C 5.0487881 2.6242304 * 5.8609769 4.0127211 7 H 4.3681592 4.6537149 6.0010920 4.7750296 8 H 4.6537149 4.3681592 4.7750296 6.0010920 9 H 1.9373010 * 6.0694731 3.6243838 6.7477119 10 H 6.0694731 1.9373010 * 6.7477119 3.6243838 11 C 2.0887242 * 6.4246800 2.0974936 * 7.7016841 12 C 6.4246800 2.0887242 * 7.7016841 2.0974936 * 13 H 3.0479151 6.6646189 2.4375174 * 8.1142823 14 H 6.6646189 3.0479151 8.1142823 2.4375174 * 15 C 1.0823396 * 7.5011202 1.0688505 * 8.6239177 16 C 7.5011202 1.0823396 * 8.6239177 1.0688505 * 17 H 0.0000000 7.5626464 1.8224139 * 8.4822499 18 H 7.5626464 0.0000000 8.4822499 1.8224139 * 19 H 1.8224139 * 8.4822499 0.0000000 9.6615677 20 H 8.4822499 1.8224139 * 9.6615677 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 36.3 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 43.6 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 83.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355392 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.06 , TOTAL = 37.4 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 1.07 , TOTAL = 44.7 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 83.71% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.773575841 -379.773575841 0.004674730 0.002563892 2 1 0 -379.773728510 -0.000152669 0.002732620 0.000883305 3 2 0 -379.773743547 -0.000015038 0.000667048 0.000267622 4 3 0 -379.773744686 -0.000001139 0.000083326 0.000038049 5 4 0 -379.773744729 -0.000000043 0.000049307 0.000017608 6 5 0 -379.773744734 -0.000000005 0.000014426 0.000003213 7 6 0 -379.773744735 0.000000000 0.000006289 0.000001535 8 7 0 -379.773744735 0.000000000 0.000000938 0.000000308 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7737447346 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.64 , TOTAL = 38.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 45.3 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 95.66%, TOTAL = 83.88% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 38.6 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 45.9 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 84.08% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.21 , TOTAL = 40.8 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 2.27 , TOTAL = 48.1 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 97.50%, TOTAL = 84.71% NSERCH= 7 ENERGY= -379.7737447 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0052134 -0.0039758 0.0000000 2 C 6.0 -0.0052134 0.0039758 0.0000000 3 C 6.0 0.0050861 0.0121225 0.0000000 4 C 6.0 -0.0050861 -0.0121225 0.0000000 5 C 6.0 0.0012507 0.0038341 0.0000000 6 C 6.0 -0.0012507 -0.0038341 0.0000000 7 H 1.0 0.0029700 -0.0062335 0.0000000 8 H 1.0 -0.0029700 0.0062335 0.0000000 9 H 1.0 -0.0012835 -0.0053209 0.0000000 10 H 1.0 0.0012835 0.0053209 0.0000000 11 C 6.0 0.0088218 -0.0072686 0.0000000 12 C 6.0 -0.0088218 0.0072686 0.0000000 13 H 1.0 0.0016796 0.0034979 0.0000000 14 H 1.0 -0.0016796 -0.0034979 0.0000000 15 C 6.0 0.0102270 -0.0046282 0.0000000 16 C 6.0 -0.0102270 0.0046282 0.0000000 17 H 1.0 -0.0052885 0.0024407 0.0000000 18 H 1.0 0.0052885 -0.0024407 0.0000000 19 H 1.0 -0.0109222 0.0040672 0.0000000 20 H 1.0 0.0109222 -0.0040672 0.0000000 MAXIMUM GRADIENT = 0.0121225 RMS GRADIENT = 0.0050040 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000178054 PREDICTED ENERGY CHANGE WAS -0.0007616517 RATIO= 0.023 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.055477 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02639596 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3838622247 -0.2782439453 0.0000000000 C 6.0 0.4470452688 -1.3090893444 0.0000000000 C 6.0 -0.9032591834 -1.0333392198 0.0000000000 H 1.0 0.7742812946 -2.3415510742 0.0000000000 H 1.0 -1.6042699643 -1.8510551143 0.0000000000 C 6.0 -2.8610992226 0.5539335593 0.0000000000 H 1.0 -3.1556146251 1.5994907270 0.0000000000 C 6.0 -3.7760283708 -0.3884665189 0.0000000000 H 1.0 -3.5089065326 -1.4303440610 0.0000000000 H 1.0 -4.8331534313 -0.1767068077 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3838622247 0.2782439453 0.0000000000 C 6.0 1.3838622247 -0.2782439453 0.0000000000 C 6.0 -0.4470452688 1.3090893444 0.0000000000 C 6.0 0.4470452688 -1.3090893444 0.0000000000 C 6.0 0.9032591834 1.0333392198 0.0000000000 C 6.0 -0.9032591834 -1.0333392198 0.0000000000 H 1.0 -0.7742812946 2.3415510742 0.0000000000 H 1.0 0.7742812946 -2.3415510742 0.0000000000 H 1.0 1.6042699643 1.8510551143 0.0000000000 H 1.0 -1.6042699643 -1.8510551143 0.0000000000 C 6.0 2.8610992226 -0.5539335593 0.0000000000 C 6.0 -2.8610992226 0.5539335593 0.0000000000 H 1.0 3.1556146251 -1.5994907270 0.0000000000 H 1.0 -3.1556146251 1.5994907270 0.0000000000 C 6.0 3.7760283708 0.3884665189 0.0000000000 C 6.0 -3.7760283708 -0.3884665189 0.0000000000 H 1.0 3.5089065326 1.4303440610 0.0000000000 H 1.0 -3.5089065326 -1.4303440610 0.0000000000 H 1.0 4.8331534313 0.1767068077 0.0000000000 H 1.0 -4.8331534313 -0.1767068077 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8231148 * 1.3929351 * 2.4231899 * 2 C 2.8231148 * 0.0000000 2.4231899 * 1.3929351 * 3 C 1.3929351 * 2.4231899 * 0.0000000 2.7666329 * 4 C 2.4231899 * 1.3929351 * 2.7666329 * 0.0000000 5 C 2.4085459 * 1.3968642 * 1.3781728 * 2.3864414 * 6 C 1.3968642 * 2.4085459 * 2.3864414 * 1.3781728 * 7 H 2.1514705 * 3.3942465 1.0830792 * 3.8495213 8 H 3.3942465 2.1514705 * 3.8495213 1.0830792 * 9 H 3.3767838 2.1406761 * 2.1217024 * 3.3653651 10 H 2.1406761 * 3.3767838 3.3653651 2.1217024 * 11 C 4.3257620 1.5027421 * 3.7966662 2.5294104 * 12 C 1.5027421 * 4.3257620 2.5294104 * 3.7966662 13 H 4.9125083 2.2101583 * 4.6302264 2.7240927 * 14 H 2.2101583 * 4.9125083 2.7240927 * 4.6302264 15 C 5.1610677 2.4833368 * 4.3222560 3.7368201 16 C 2.4833368 * 5.1610677 3.7368201 4.3222560 17 H 5.0265814 2.7267355 * 3.9578097 4.1084656 18 H 2.7267355 * 5.0265814 4.1084656 3.9578097 19 H 6.2178448 3.4791651 5.4002582 4.6309324 20 H 3.4791651 6.2178448 4.6309324 5.4002582 C C H H 1 C 2.4085459 * 1.3968642 * 2.1514705 * 3.3942465 2 C 1.3968642 * 2.4085459 * 3.3942465 2.1514705 * 3 C 1.3781728 * 2.3864414 * 1.0830792 * 3.8495213 4 C 2.3864414 * 1.3781728 * 3.8495213 1.0830792 * 5 C 0.0000000 2.7449350 * 2.1273364 * 3.3773540 6 C 2.7449350 * 0.0000000 3.3773540 2.1273364 * 7 H 2.1273364 * 3.3773540 0.0000000 4.9324935 8 H 3.3773540 2.1273364 * 4.9324935 0.0000000 9 H 1.0770680 * 3.8219672 2.4285989 * 4.2739710 10 H 3.8219672 1.0770680 * 4.2739710 2.4285989 * 11 C 2.5204310 * 3.7947627 4.6475609 2.7477965 * 12 C 3.7947627 2.5204310 * 2.7477965 * 4.6475609 13 H 3.4648086 4.0981684 5.5655990 2.4942738 * 14 H 4.0981684 3.4648086 2.4942738 * 5.5655990 15 C 2.9442594 * 4.8905279 4.9517530 4.0575216 16 C 4.8905279 2.9442594 * 4.0575216 4.9517530 17 H 2.6357183 * 5.0534089 4.3790406 4.6589020 18 H 5.0534089 2.6357183 * 4.6589020 4.3790406 19 H 4.0221745 5.8626480 6.0108132 4.7766166 20 H 5.8626480 4.0221745 4.7766166 6.0108132 H H C C 1 C 3.3767838 2.1406761 * 4.3257620 1.5027421 * 2 C 2.1406761 * 3.3767838 1.5027421 * 4.3257620 3 C 2.1217024 * 3.3653651 3.7966662 2.5294104 * 4 C 3.3653651 2.1217024 * 2.5294104 * 3.7966662 5 C 1.0770680 * 3.8219672 2.5204310 * 3.7947627 6 C 3.8219672 1.0770680 * 3.7947627 2.5204310 * 7 H 2.4285989 * 4.2739710 4.6475609 2.7477965 * 8 H 4.2739710 2.4285989 * 2.7477965 * 4.6475609 9 H 0.0000000 4.8990151 2.7135936 * 4.6499512 10 H 4.8990151 0.0000000 4.6499512 2.7135936 * 11 C 2.7135936 * 4.6499512 0.0000000 5.8284582 12 C 4.6499512 2.7135936 * 5.8284582 0.0000000 13 H 3.7832442 4.7665277 1.0862454 * 6.3904680 14 H 4.7665277 3.7832442 6.3904680 1.0862454 * 15 C 2.6183392 * 5.8277841 1.3134737 * 6.6391899 16 C 5.8277841 2.6183392 * 6.6391899 1.3134737 * 17 H 1.9505482 * 6.0755374 2.0873457 * 6.4300131 18 H 6.0755374 1.9505482 * 6.4300131 2.0873457 * 19 H 3.6371872 6.7492398 2.1030533 * 7.7034943 20 H 6.7492398 3.6371872 7.7034943 2.1030533 * H H C C 1 C 4.9125083 2.2101583 * 5.1610677 2.4833368 * 2 C 2.2101583 * 4.9125083 2.4833368 * 5.1610677 3 C 4.6302264 2.7240927 * 4.3222560 3.7368201 4 C 2.7240927 * 4.6302264 3.7368201 4.3222560 5 C 3.4648086 4.0981684 2.9442594 * 4.8905279 6 C 4.0981684 3.4648086 4.8905279 2.9442594 * 7 H 5.5655990 2.4942738 * 4.9517530 4.0575216 8 H 2.4942738 * 5.5655990 4.0575216 4.9517530 9 H 3.7832442 4.7665277 2.6183392 * 5.8277841 10 H 4.7665277 3.7832442 5.8277841 2.6183392 * 11 C 1.0862454 * 6.3904680 1.3134737 * 6.6391899 12 C 6.3904680 1.0862454 * 6.6391899 1.3134737 * 13 H 0.0000000 7.0756694 2.0825194 * 7.0366366 14 H 7.0756694 0.0000000 7.0366366 2.0825194 * 15 C 2.0825194 * 7.0366366 0.0000000 7.5919158 16 C 7.0366366 2.0825194 * 7.5919158 0.0000000 17 H 3.0503629 6.6666673 1.0755756 * 7.5085517 18 H 6.6666673 3.0503629 7.5085517 1.0755756 * 19 H 2.4431566 * 8.1144765 1.0781260 * 8.6277130 20 H 8.1144765 2.4431566 * 8.6277130 1.0781260 * H H H H 1 C 5.0265814 2.7267355 * 6.2178448 3.4791651 2 C 2.7267355 * 5.0265814 3.4791651 6.2178448 3 C 3.9578097 4.1084656 5.4002582 4.6309324 4 C 4.1084656 3.9578097 4.6309324 5.4002582 5 C 2.6357183 * 5.0534089 4.0221745 5.8626480 6 C 5.0534089 2.6357183 * 5.8626480 4.0221745 7 H 4.3790406 4.6589020 6.0108132 4.7766166 8 H 4.6589020 4.3790406 4.7766166 6.0108132 9 H 1.9505482 * 6.0755374 3.6371872 6.7492398 10 H 6.0755374 1.9505482 * 6.7492398 3.6371872 11 C 2.0873457 * 6.4300131 2.1030533 * 7.7034943 12 C 6.4300131 2.0873457 * 7.7034943 2.1030533 * 13 H 3.0503629 6.6666673 2.4431566 * 8.1144765 14 H 6.6666673 3.0503629 8.1144765 2.4431566 * 15 C 1.0755756 * 7.5085517 1.0781260 * 8.6277130 16 C 7.5085517 1.0755756 * 8.6277130 1.0781260 * 17 H 0.0000000 7.5784719 1.8235230 * 8.4954445 18 H 7.5784719 0.0000000 8.4954445 1.8235230 * 19 H 1.8235230 * 8.4954445 0.0000000 9.6727654 20 H 8.4954445 1.8235230 * 9.6727654 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 40.9 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 48.2 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 84.74% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355604 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.06 , TOTAL = 41.9 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 1.06 , TOTAL = 49.3 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.774602207 -379.774602207 0.002572969 0.001169733 2 1 0 -379.774654535 -0.000052327 0.001181169 0.000309048 3 2 0 -379.774658603 -0.000004068 0.000227096 0.000104450 4 3 0 -379.774658794 -0.000000192 0.000060716 0.000024723 5 4 0 -379.774658805 -0.000000010 0.000011812 0.000006087 6 5 0 -379.774658805 -0.000000001 0.000003603 0.000001692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7746588053 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.49 , TOTAL = 42.4 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 49.8 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 96.22%, TOTAL = 85.18% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.53 , TOTAL = 43.0 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 50.3 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.34% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.20 , TOTAL = 45.2 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 2.26 , TOTAL = 52.6 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 97.49%, TOTAL = 85.86% NSERCH= 8 ENERGY= -379.7746588 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0040818 0.0044058 0.0000000 2 C 6.0 -0.0040818 -0.0044058 0.0000000 3 C 6.0 0.0035214 -0.0024754 0.0000000 4 C 6.0 -0.0035214 0.0024754 0.0000000 5 C 6.0 -0.0019175 0.0033290 0.0000000 6 C 6.0 0.0019175 -0.0033290 0.0000000 7 H 1.0 0.0012994 0.0007689 0.0000000 8 H 1.0 -0.0012994 -0.0007689 0.0000000 9 H 1.0 0.0005144 -0.0033004 0.0000000 10 H 1.0 -0.0005144 0.0033004 0.0000000 11 C 6.0 0.0037329 -0.0013931 0.0000000 12 C 6.0 -0.0037329 0.0013931 0.0000000 13 H 1.0 0.0020592 -0.0014226 0.0000000 14 H 1.0 -0.0020592 0.0014226 0.0000000 15 C 6.0 -0.0004863 0.0042113 0.0000000 16 C 6.0 0.0004863 -0.0042113 0.0000000 17 H 1.0 -0.0029530 -0.0036277 0.0000000 18 H 1.0 0.0029530 0.0036277 0.0000000 19 H 1.0 -0.0021792 0.0022295 0.0000000 20 H 1.0 0.0021792 -0.0022295 0.0000000 MAXIMUM GRADIENT = 0.0044058 RMS GRADIENT = 0.0022694 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0009140707 PREDICTED ENERGY CHANGE WAS -0.0007980529 RATIO= 1.145 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.100924 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04908288 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3905168943 -0.2712499219 0.0000000000 C 6.0 0.4511376004 -1.3068348353 0.0000000000 C 6.0 -0.8993733977 -1.0284941606 0.0000000000 H 1.0 0.7775776858 -2.3414512597 0.0000000000 H 1.0 -1.5996538016 -1.8588947458 0.0000000000 C 6.0 -2.8543465867 0.5504469803 0.0000000000 H 1.0 -3.1456723882 1.5959224929 0.0000000000 C 6.0 -3.7778900280 -0.3841350460 0.0000000000 H 1.0 -3.5207191470 -1.4364319051 0.0000000000 H 1.0 -4.8389842671 -0.1695891476 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3905168943 0.2712499219 0.0000000000 C 6.0 1.3905168943 -0.2712499219 0.0000000000 C 6.0 -0.4511376004 1.3068348353 0.0000000000 C 6.0 0.4511376004 -1.3068348353 0.0000000000 C 6.0 0.8993733977 1.0284941606 0.0000000000 C 6.0 -0.8993733977 -1.0284941606 0.0000000000 H 1.0 -0.7775776858 2.3414512597 0.0000000000 H 1.0 0.7775776858 -2.3414512597 0.0000000000 H 1.0 1.5996538016 1.8588947458 0.0000000000 H 1.0 -1.5996538016 -1.8588947458 0.0000000000 C 6.0 2.8543465867 -0.5504469803 0.0000000000 C 6.0 -2.8543465867 0.5504469803 0.0000000000 H 1.0 3.1456723882 -1.5959224929 0.0000000000 H 1.0 -3.1456723882 1.5959224929 0.0000000000 C 6.0 3.7778900280 0.3841350460 0.0000000000 C 6.0 -3.7778900280 -0.3841350460 0.0000000000 H 1.0 3.5207191470 1.4364319051 0.0000000000 H 1.0 -3.5207191470 -1.4364319051 0.0000000000 H 1.0 4.8389842671 0.1695891476 0.0000000000 H 1.0 -4.8389842671 -0.1695891476 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8334528 * 1.3981665 * 2.4252923 * 2 C 2.8334528 * 0.0000000 2.4252923 * 1.3981665 * 3 C 1.3981665 * 2.4252923 * 0.0000000 2.7650262 * 4 C 2.4252923 * 1.3981665 * 2.7650262 * 0.0000000 5 C 2.4118492 * 1.3894447 * 1.3788957 * 2.3779564 * 6 C 1.3894447 * 2.4118492 * 2.3779564 * 1.3788957 * 7 H 2.1590341 * 3.3951203 1.0848937 * 3.8496406 8 H 3.3951203 2.1590341 * 3.8496406 1.0848937 * 9 H 3.3855187 2.1403865 * 2.1237974 * 3.3676302 10 H 2.1403865 * 3.3855187 3.3676302 2.1237974 * 11 C 4.3236618 1.4902176 * 3.7915329 2.5194317 * 12 C 1.4902176 * 4.3236618 2.5194317 * 3.7915329 13 H 4.9054405 2.1989380 * 4.6220171 2.7099980 * 14 H 2.1989380 * 4.9054405 2.7099980 * 4.6220171 15 C 5.1696396 2.4756979 * 4.3285159 3.7318442 16 C 2.4756979 * 5.1696396 3.7318442 4.3285159 17 H 5.0475626 2.7301903 * 3.9739705 4.1167758 18 H 2.7301903 * 5.0475626 4.1167758 3.9739705 19 H 6.2303306 3.4765308 5.4109812 4.6295816 20 H 3.4765308 6.2303306 4.6295816 5.4109812 C C H H 1 C 2.4118492 * 1.3894447 * 2.1590341 * 3.3951203 2 C 1.3894447 * 2.4118492 * 3.3951203 2.1590341 * 3 C 1.3788957 * 2.3779564 * 1.0848937 * 3.8496406 4 C 2.3779564 * 1.3788957 * 3.8496406 1.0848937 * 5 C 0.0000000 2.7325247 * 2.1297937 * 3.3721457 6 C 2.7325247 * 0.0000000 3.3721457 2.1297937 * 7 H 2.1297937 * 3.3721457 0.0000000 4.9343778 8 H 3.3721457 2.1297937 * 4.9343778 0.0000000 9 H 1.0862586 * 3.8186584 2.4257144 * 4.2800369 10 H 3.8186584 1.0862586 * 4.2800369 2.4257144 * 11 C 2.5129615 * 3.7840379 4.6426231 2.7423832 * 12 C 3.7840379 2.5129615 * 2.7423832 * 4.6426231 13 H 3.4544785 4.0846506 5.5583094 2.4826771 * 14 H 4.0846506 3.4544785 2.4826771 * 5.5583094 15 C 2.9497554 * 4.8859303 4.9581622 4.0534794 16 C 4.8859303 2.9497554 * 4.0534794 4.9581622 17 H 2.6528978 * 5.0609365 4.3925409 4.6687500 18 H 5.0609365 2.6528978 * 4.6687500 4.3925409 19 H 4.0321522 5.8620945 6.0218563 4.7749709 20 H 5.8620945 4.0321522 4.7749709 6.0218563 H H C C 1 C 3.3855187 2.1403865 * 4.3236618 1.4902176 * 2 C 2.1403865 * 3.3855187 1.4902176 * 4.3236618 3 C 2.1237974 * 3.3676302 3.7915329 2.5194317 * 4 C 3.3676302 2.1237974 * 2.5194317 * 3.7915329 5 C 1.0862586 * 3.8186584 2.5129615 * 3.7840379 6 C 3.8186584 1.0862586 * 3.7840379 2.5129615 * 7 H 2.4257144 * 4.2800369 4.6426231 2.7423832 * 8 H 4.2800369 2.4257144 * 2.7423832 * 4.6426231 9 H 0.0000000 4.9048474 2.7164649 * 4.6422145 10 H 4.9048474 0.0000000 4.6422145 2.7164649 * 11 C 2.7164649 * 4.6422145 0.0000000 5.8138752 12 C 4.6422145 2.7164649 * 5.8138752 0.0000000 13 H 3.7849618 4.7526072 1.0853063 * 6.3723724 14 H 4.7526072 3.7849618 6.3723724 1.0853063 * 15 C 2.6305188 * 5.8265908 1.3139163 * 6.6343215 16 C 5.8265908 2.6305188 * 6.6343215 1.3139163 * 17 H 1.9669690 * 6.0891212 2.0956479 * 6.4363369 18 H 6.0891212 1.9669690 * 6.4363369 2.0956479 * 19 H 3.6533567 6.7506153 2.1112174 * 7.7027523 20 H 6.7506153 3.6533567 7.7027523 2.1112174 * H H C C 1 C 4.9054405 2.1989380 * 5.1696396 2.4756979 * 2 C 2.1989380 * 4.9054405 2.4756979 * 5.1696396 3 C 4.6220171 2.7099980 * 4.3285159 3.7318442 4 C 2.7099980 * 4.6220171 3.7318442 4.3285159 5 C 3.4544785 4.0846506 2.9497554 * 4.8859303 6 C 4.0846506 3.4544785 4.8859303 2.9497554 * 7 H 5.5583094 2.4826771 * 4.9581622 4.0534794 8 H 2.4826771 * 5.5583094 4.0534794 4.9581622 9 H 3.7849618 4.7526072 2.6305188 * 5.8265908 10 H 4.7526072 3.7849618 5.8265908 2.6305188 * 11 C 1.0853063 * 6.3723724 1.3139163 * 6.6343215 12 C 6.3723724 1.0853063 * 6.6343215 1.3139163 * 13 H 0.0000000 7.0547072 2.0785396 * 7.0288082 14 H 7.0547072 0.0000000 7.0288082 2.0785396 * 15 C 2.0785396 * 7.0288082 0.0000000 7.5947384 16 C 7.0288082 2.0785396 * 7.5947384 0.0000000 17 H 3.0554596 6.6682991 1.0832661 * 7.5222443 18 H 6.6682991 3.0554596 7.5222443 1.0832661 * 19 H 2.4462903 * 8.1110523 1.0825668 * 8.6346472 20 H 8.1110523 2.4462903 * 8.6346472 1.0825668 * H H H H 1 C 5.0475626 2.7301903 * 6.2303306 3.4765308 2 C 2.7301903 * 5.0475626 3.4765308 6.2303306 3 C 3.9739705 4.1167758 5.4109812 4.6295816 4 C 4.1167758 3.9739705 4.6295816 5.4109812 5 C 2.6528978 * 5.0609365 4.0321522 5.8620945 6 C 5.0609365 2.6528978 * 5.8620945 4.0321522 7 H 4.3925409 4.6687500 6.0218563 4.7749709 8 H 4.6687500 4.3925409 4.7749709 6.0218563 9 H 1.9669690 * 6.0891212 3.6533567 6.7506153 10 H 6.0891212 1.9669690 * 6.7506153 3.6533567 11 C 2.0956479 * 6.4363369 2.1112174 * 7.7027523 12 C 6.4363369 2.0956479 * 7.7027523 2.1112174 * 13 H 3.0554596 6.6682991 2.4462903 * 8.1110523 14 H 6.6682991 3.0554596 8.1110523 2.4462903 * 15 C 1.0832661 * 7.5222443 1.0825668 * 8.6346472 16 C 7.5222443 1.0832661 * 8.6346472 1.0825668 * 17 H 0.0000000 7.6049457 1.8283089 * 8.5125757 18 H 7.6049457 0.0000000 8.5125757 1.8283089 * 19 H 1.8283089 * 8.5125757 0.0000000 9.6839102 20 H 8.5125757 1.8283089 * 9.6839102 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 45.2 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 52.7 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355752 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.05 , TOTAL = 46.3 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 1.05 , TOTAL = 53.7 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.17% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.774716283 -379.774716283 0.003031011 0.002149923 2 1 0 -379.774863737 -0.000147454 0.001712703 0.000639280 3 2 0 -379.774876357 -0.000012620 0.000750372 0.000284286 4 3 0 -379.774877493 -0.000001136 0.000068165 0.000048284 5 4 0 -379.774877529 -0.000000036 0.000054997 0.000015055 6 5 0 -379.774877535 -0.000000006 0.000016789 0.000003599 7 6 0 -379.774877535 0.000000000 0.000004748 0.000001563 8 7 0 -379.774877535 0.000000000 0.000001189 0.000000342 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7748775353 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.64 , TOTAL = 46.9 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.66 , TOTAL = 54.4 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 97.11%, TOTAL = 86.30% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 47.5 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.43% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.35 , TOTAL = 49.8 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 2.59 , TOTAL = 57.5 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 90.86%, TOTAL = 86.63% NSERCH= 9 ENERGY= -379.7748775 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0076847 -0.0070271 0.0000000 2 C 6.0 0.0076847 0.0070271 0.0000000 3 C 6.0 0.0060522 0.0009103 0.0000000 4 C 6.0 -0.0060522 -0.0009103 0.0000000 5 C 6.0 -0.0058295 -0.0139575 0.0000000 6 C 6.0 0.0058295 0.0139575 0.0000000 7 H 1.0 0.0008117 0.0024660 0.0000000 8 H 1.0 -0.0008117 -0.0024660 0.0000000 9 H 1.0 0.0053766 0.0031690 0.0000000 10 H 1.0 -0.0053766 -0.0031690 0.0000000 11 C 6.0 -0.0061634 -0.0011558 0.0000000 12 C 6.0 0.0061634 0.0011558 0.0000000 13 H 1.0 0.0021444 -0.0005904 0.0000000 14 H 1.0 -0.0021444 0.0005904 0.0000000 15 C 6.0 -0.0028802 -0.0032938 0.0000000 16 C 6.0 0.0028802 0.0032938 0.0000000 17 H 1.0 -0.0037009 0.0031687 0.0000000 18 H 1.0 0.0037009 -0.0031687 0.0000000 19 H 1.0 0.0019641 0.0024984 0.0000000 20 H 1.0 -0.0019641 -0.0024984 0.0000000 MAXIMUM GRADIENT = 0.0139575 RMS GRADIENT = 0.0041538 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002187300 PREDICTED ENERGY CHANGE WAS -0.0006299036 RATIO= 0.347 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.101811 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02946236 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3903280013 -0.2716261091 0.0000000000 C 6.0 0.4576433123 -1.3033447929 0.0000000000 C 6.0 -0.8984571781 -1.0372235907 0.0000000000 H 1.0 0.7813201304 -2.3395761185 0.0000000000 H 1.0 -1.5908832102 -1.8631597147 0.0000000000 C 6.0 -2.8538153025 0.5464073358 0.0000000000 H 1.0 -3.1346535278 1.5923706846 0.0000000000 C 6.0 -3.7829825053 -0.3834705343 0.0000000000 H 1.0 -3.5345795907 -1.4390635814 0.0000000000 H 1.0 -4.8418725908 -0.1611437179 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3903280013 0.2716261091 0.0000000000 C 6.0 1.3903280013 -0.2716261091 0.0000000000 C 6.0 -0.4576433123 1.3033447929 0.0000000000 C 6.0 0.4576433123 -1.3033447929 0.0000000000 C 6.0 0.8984571781 1.0372235907 0.0000000000 C 6.0 -0.8984571781 -1.0372235907 0.0000000000 H 1.0 -0.7813201304 2.3395761185 0.0000000000 H 1.0 0.7813201304 -2.3395761185 0.0000000000 H 1.0 1.5908832102 1.8631597147 0.0000000000 H 1.0 -1.5908832102 -1.8631597147 0.0000000000 C 6.0 2.8538153025 -0.5464073358 0.0000000000 C 6.0 -2.8538153025 0.5464073358 0.0000000000 H 1.0 3.1346535278 -1.5923706846 0.0000000000 H 1.0 -3.1346535278 1.5923706846 0.0000000000 C 6.0 3.7829825053 0.3834705343 0.0000000000 C 6.0 -3.7829825053 -0.3834705343 0.0000000000 H 1.0 3.5345795907 1.4390635814 0.0000000000 H 1.0 -3.5345795907 -1.4390635814 0.0000000000 H 1.0 4.8418725908 0.1611437179 0.0000000000 H 1.0 -4.8418725908 -0.1611437179 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8332262 * 1.3908070 * 2.4280715 * 2 C 2.8332262 * 0.0000000 2.4280715 * 1.3908070 * 3 C 1.3908070 * 2.4280715 * 0.0000000 2.7627125 * 4 C 2.4280715 * 1.3908070 * 2.7627125 * 0.0000000 5 C 2.4134368 * 1.3982219 * 1.3819656 * 2.3817173 * 6 C 1.3982219 * 2.4134368 * 2.3817173 * 1.3819656 * 7 H 2.1557615 * 3.3962380 1.0856068 * 3.8478440 8 H 3.3962380 2.1557615 * 3.8478440 1.0856068 * 9 H 3.3794377 2.1441858 * 2.1236416 * 3.3631806 10 H 2.1441858 * 3.3794377 3.3631806 2.1236416 * 11 C 4.3222600 1.4890600 * 3.7930649 2.5128857 * 12 C 1.4890600 * 4.3222600 2.5128857 * 3.7930649 13 H 4.8938678 2.1879300 * 4.6140833 2.6925675 * 14 H 2.1879300 * 4.8938678 2.6925675 * 4.6140833 15 C 5.1745194 2.4807151 * 4.3392483 3.7287031 16 C 2.4807151 * 5.1745194 3.7287031 4.3392483 17 H 5.0613857 2.7430410 * 3.9945292 4.1216915 18 H 2.7430410 * 5.0613857 4.1216915 3.9945292 19 H 6.2331798 3.4785701 5.4212076 4.6223579 20 H 3.4785701 6.2331798 4.6223579 5.4212076 C C H H 1 C 2.4134368 * 1.3982219 * 2.1557615 * 3.3962380 2 C 1.3982219 * 2.4134368 * 3.3962380 2.1557615 * 3 C 1.3819656 * 2.3817173 * 1.0856068 * 3.8478440 4 C 2.3817173 * 1.3819656 * 3.8478440 1.0856068 * 5 C 0.0000000 2.7444913 * 2.1255056 * 3.3788308 6 C 2.7444913 * 0.0000000 3.3788308 2.1255056 * 7 H 2.1255056 * 3.3788308 0.0000000 4.9331846 8 H 3.3788308 2.1255056 * 4.9331846 0.0000000 9 H 1.0777868 * 3.8221772 2.4195705 * 4.2799978 10 H 3.8221772 1.0777868 * 4.2799978 2.4195705 * 11 C 2.5162099 * 3.7842370 4.6414556 2.7405639 * 12 C 3.7842370 2.5162099 * 2.7405639 * 4.6414556 13 H 3.4518604 4.0711387 5.5493293 2.4691079 * 14 H 4.0711387 3.4518604 2.4691079 * 5.5493293 15 C 2.9576814 * 4.8922642 4.9658038 4.0527719 16 C 4.8922642 2.9576814 * 4.0527719 4.9658038 17 H 2.6665740 * 5.0777764 4.4088449 4.6753134 18 H 5.0777764 2.6665740 * 4.6753134 4.4088449 19 H 4.0395595 5.8640831 6.0304116 4.7688244 20 H 5.8640831 4.0395595 4.7688244 6.0304116 H H C C 1 C 3.3794377 2.1441858 * 4.3222600 1.4890600 * 2 C 2.1441858 * 3.3794377 1.4890600 * 4.3222600 3 C 2.1236416 * 3.3631806 3.7930649 2.5128857 * 4 C 3.3631806 2.1236416 * 2.5128857 * 3.7930649 5 C 1.0777868 * 3.8221772 2.5162099 * 3.7842370 6 C 3.8221772 1.0777868 * 3.7842370 2.5162099 * 7 H 2.4195705 * 4.2799978 4.6414556 2.7405639 * 8 H 4.2799978 2.4195705 * 2.7405639 * 4.6414556 9 H 0.0000000 4.8999076 2.7204799 * 4.6356425 10 H 4.8999076 0.0000000 4.6356425 2.7204799 * 11 C 2.7204799 * 4.6356425 0.0000000 5.8113072 12 C 4.6356425 2.7204799 * 5.8113072 0.0000000 13 H 3.7846951 4.7332889 1.0830094 * 6.3589410 14 H 4.7332889 3.7846951 6.3589410 1.0830094 * 15 C 2.6447645 * 5.8245841 1.3145435 * 6.6387976 16 C 5.8245841 2.6447645 * 6.6387976 1.3145435 * 17 H 1.9894253 * 6.0971344 2.0989366 * 6.4504592 18 H 6.0971344 1.9894253 * 6.4504592 2.0989366 * 19 H 3.6695763 6.7437491 2.1102133 * 7.7053254 20 H 6.7437491 3.6695763 7.7053254 2.1102133 * H H C C 1 C 4.8938678 2.1879300 * 5.1745194 2.4807151 * 2 C 2.1879300 * 4.8938678 2.4807151 * 5.1745194 3 C 4.6140833 2.6925675 * 4.3392483 3.7287031 4 C 2.6925675 * 4.6140833 3.7287031 4.3392483 5 C 3.4518604 4.0711387 2.9576814 * 4.8922642 6 C 4.0711387 3.4518604 4.8922642 2.9576814 * 7 H 5.5493293 2.4691079 * 4.9658038 4.0527719 8 H 2.4691079 * 5.5493293 4.0527719 4.9658038 9 H 3.7846951 4.7332889 2.6447645 * 5.8245841 10 H 4.7332889 3.7846951 5.8245841 2.6447645 * 11 C 1.0830094 * 6.3589410 1.3145435 * 6.6387976 12 C 6.3589410 1.0830094 * 6.6387976 1.3145435 * 13 H 0.0000000 7.0318410 2.0794901 * 7.0224731 14 H 7.0318410 0.0000000 7.0224731 2.0794901 * 15 C 2.0794901 * 7.0224731 0.0000000 7.6047370 16 C 7.0224731 2.0794901 * 7.6047370 0.0000000 17 H 3.0577009 6.6709949 1.0844264 * 7.5411104 18 H 6.6709949 3.0577009 7.5411104 1.0844264 * 19 H 2.4473270 * 8.1039114 1.0819785 * 8.6420328 20 H 8.1039114 2.4473270 * 8.6420328 1.0819785 * H H H H 1 C 5.0613857 2.7430410 * 6.2331798 3.4785701 2 C 2.7430410 * 5.0613857 3.4785701 6.2331798 3 C 3.9945292 4.1216915 5.4212076 4.6223579 4 C 4.1216915 3.9945292 4.6223579 5.4212076 5 C 2.6665740 * 5.0777764 4.0395595 5.8640831 6 C 5.0777764 2.6665740 * 5.8640831 4.0395595 7 H 4.4088449 4.6753134 6.0304116 4.7688244 8 H 4.6753134 4.4088449 4.7688244 6.0304116 9 H 1.9894253 * 6.0971344 3.6695763 6.7437491 10 H 6.0971344 1.9894253 * 6.7437491 3.6695763 11 C 2.0989366 * 6.4504592 2.1102133 * 7.7053254 12 C 6.4504592 2.0989366 * 7.7053254 2.1102133 * 13 H 3.0577009 6.6709949 2.4473270 * 8.1039114 14 H 6.6709949 3.0577009 8.1039114 2.4473270 * 15 C 1.0844264 * 7.5411104 1.0819785 * 8.6420328 16 C 7.5411104 1.0844264 * 8.6420328 1.0819785 * 17 H 0.0000000 7.6326029 1.8281395 * 8.5279314 18 H 7.6326029 0.0000000 8.5279314 1.8281395 * 19 H 1.8281395 * 8.5279314 0.0000000 9.6891068 20 H 8.5279314 1.8281395 * 9.6891068 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 49.9 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 57.6 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355519 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.06 , TOTAL = 51.0 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 1.08 , TOTAL = 58.7 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 98.29%, TOTAL = 86.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.775367937 -379.775367937 0.003192320 0.001745716 2 1 0 -379.775457391 -0.000089454 0.001436510 0.000500028 3 2 0 -379.775463939 -0.000006548 0.000236158 0.000114092 4 3 0 -379.775464085 -0.000000145 0.000088125 0.000027863 5 4 0 -379.775464103 -0.000000018 0.000015998 0.000005144 6 5 0 -379.775464104 -0.000000001 0.000014132 0.000002963 7 6 0 -379.775464104 0.000000000 0.000001510 0.000000749 8 7 0 -379.775464104 0.000000000 0.000000624 0.000000164 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7754641041 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.65 , TOTAL = 51.6 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 59.4 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 97.15%, TOTAL = 86.98% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 52.2 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 59.9 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.10% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.19 , TOTAL = 54.4 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 2.35 , TOTAL = 62.3 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 93.33%, TOTAL = 87.34% NSERCH= 10 ENERGY= -379.7754641 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0051080 0.0095642 0.0000000 2 C 6.0 0.0051080 -0.0095642 0.0000000 3 C 6.0 -0.0036072 -0.0069218 0.0000000 4 C 6.0 0.0036072 0.0069218 0.0000000 5 C 6.0 0.0013191 0.0032228 0.0000000 6 C 6.0 -0.0013191 -0.0032228 0.0000000 7 H 1.0 0.0018166 0.0032893 0.0000000 8 H 1.0 -0.0018166 -0.0032893 0.0000000 9 H 1.0 0.0002260 -0.0026336 0.0000000 10 H 1.0 -0.0002260 0.0026336 0.0000000 11 C 6.0 -0.0060417 -0.0018847 0.0000000 12 C 6.0 0.0060417 0.0018847 0.0000000 13 H 1.0 0.0001577 0.0011649 0.0000000 14 H 1.0 -0.0001577 -0.0011649 0.0000000 15 C 6.0 -0.0011368 -0.0036043 0.0000000 16 C 6.0 0.0011368 0.0036043 0.0000000 17 H 1.0 -0.0033476 0.0041722 0.0000000 18 H 1.0 0.0033476 -0.0041722 0.0000000 19 H 1.0 0.0014122 0.0025988 0.0000000 20 H 1.0 -0.0014122 -0.0025988 0.0000000 MAXIMUM GRADIENT = 0.0095642 RMS GRADIENT = 0.0031875 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005865688 PREDICTED ENERGY CHANGE WAS -0.0006451690 RATIO= 0.909 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.152399 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00352690 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 1NSERCH= 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3849105373 -0.2595778436 0.0000000000 C 6.0 0.4612751434 -1.3048786659 0.0000000000 C 6.0 -0.8920181171 -1.0472028100 0.0000000000 H 1.0 0.7908275295 -2.3332421135 0.0000000000 H 1.0 -1.5760051514 -1.8752464713 0.0000000000 C 6.0 -2.8586715850 0.5333241523 0.0000000000 H 1.0 -3.1156828116 1.5914452771 0.0000000000 C 6.0 -3.7917858597 -0.3914146611 0.0000000000 H 1.0 -3.5642235547 -1.4352747061 0.0000000000 H 1.0 -4.8467695839 -0.1422222069 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3849105373 0.2595778436 0.0000000000 C 6.0 1.3849105373 -0.2595778436 0.0000000000 C 6.0 -0.4612751434 1.3048786659 0.0000000000 C 6.0 0.4612751434 -1.3048786659 0.0000000000 C 6.0 0.8920181171 1.0472028100 0.0000000000 C 6.0 -0.8920181171 -1.0472028100 0.0000000000 H 1.0 -0.7908275295 2.3332421135 0.0000000000 H 1.0 0.7908275295 -2.3332421135 0.0000000000 H 1.0 1.5760051514 1.8752464713 0.0000000000 H 1.0 -1.5760051514 -1.8752464713 0.0000000000 C 6.0 2.8586715850 -0.5333241523 0.0000000000 C 6.0 -2.8586715850 0.5333241523 0.0000000000 H 1.0 3.1156828116 -1.5914452771 0.0000000000 H 1.0 -3.1156828116 1.5914452771 0.0000000000 C 6.0 3.7917858597 0.3914146611 0.0000000000 C 6.0 -3.7917858597 -0.3914146611 0.0000000000 H 1.0 3.5642235547 1.4352747061 0.0000000000 H 1.0 -3.5642235547 -1.4352747061 0.0000000000 H 1.0 4.8467695839 0.1422222069 0.0000000000 H 1.0 -4.8467695839 -0.1422222069 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8180545 * 1.3949036 * 2.4199020 * 2 C 2.8180545 * 0.0000000 2.4199020 * 1.3949036 * 3 C 1.3949036 * 2.4199020 * 0.0000000 2.7680196 * 4 C 2.4199020 * 1.3949036 * 2.7680196 * 0.0000000 5 C 2.4093064 * 1.3966455 * 1.3776064 * 2.3911978 * 6 C 1.3966455 * 2.4093064 * 2.3911978 * 1.3776064 * 7 H 2.1570856 * 3.3847528 1.0798778 * 3.8475556 8 H 3.3847528 2.1570856 * 3.8475556 1.0798778 * 9 H 3.3730412 2.1433600 * 2.1156159 * 3.3698396 10 H 2.1433600 * 3.3730412 3.3698396 2.1156159 * 11 C 4.3170224 1.4989692 * 3.7948697 2.5184928 * 12 C 1.4989692 * 4.3170224 2.5184928 * 3.7948697 13 H 4.8663772 2.1839056 * 4.6025341 2.6698315 * 14 H 2.1839056 * 4.8663772 2.6698315 * 4.6025341 15 C 5.1783749 2.4933592 * 4.3500511 3.7376079 16 C 2.4933592 * 5.1783749 3.7376079 4.3500511 17 H 5.0868646 2.7607844 * 4.0276101 4.1396533 18 H 2.7607844 * 5.0868646 4.1396533 4.0276101 19 H 6.2327850 3.4850985 5.4338852 4.6180799 20 H 3.4850985 6.2327850 4.6180799 5.4338852 C C H H 1 C 2.4093064 * 1.3966455 * 2.1570856 * 3.3847528 2 C 1.3966455 * 2.4093064 * 3.3847528 2.1570856 * 3 C 1.3776064 * 2.3911978 * 1.0798778 * 3.8475556 4 C 2.3911978 * 1.3776064 * 3.8475556 1.0798778 * 5 C 0.0000000 2.7512398 * 2.1179864 * 3.3819591 6 C 2.7512398 * 0.0000000 3.3819591 2.1179864 * 7 H 2.1179864 * 3.3819591 0.0000000 4.9272414 8 H 3.3819591 2.1179864 * 4.9272414 0.0000000 9 H 1.0740086 * 3.8251600 2.4107378 * 4.2811073 10 H 3.8251600 1.0740086 * 4.2811073 2.4107378 * 11 C 2.5230520 * 3.7857291 4.6406946 2.7414747 * 12 C 3.7857291 2.5230520 * 2.7414747 * 4.6406946 13 H 3.4506736 4.0444859 5.5375079 2.4403308 * 14 H 4.0444859 3.4506736 2.4403308 * 5.5375079 15 C 2.9729970 * 4.8997592 4.9770513 4.0533326 16 C 4.8997592 2.9729970 * 4.0533326 4.9770513 17 H 2.7002373 * 5.1010572 4.4466634 4.6790431 18 H 5.1010572 2.7002373 * 4.6790431 4.4466634 19 H 4.0569754 5.8607522 6.0483940 4.7516933 20 H 5.8607522 4.0569754 4.7516933 6.0483940 H H C C 1 C 3.3730412 2.1433600 * 4.3170224 1.4989692 * 2 C 2.1433600 * 3.3730412 1.4989692 * 4.3170224 3 C 2.1156159 * 3.3698396 3.7948697 2.5184928 * 4 C 3.3698396 2.1156159 * 2.5184928 * 3.7948697 5 C 1.0740086 * 3.8251600 2.5230520 * 3.7857291 6 C 3.8251600 1.0740086 * 3.7857291 2.5230520 * 7 H 2.4107378 * 4.2811073 4.6406946 2.7414747 * 8 H 4.2811073 2.4107378 * 2.7414747 * 4.6406946 9 H 0.0000000 4.8991189 2.7288176 * 4.6332616 10 H 4.8991189 0.0000000 4.6332616 2.7288176 * 11 C 2.7288176 * 4.6332616 0.0000000 5.8159910 12 C 4.6332616 2.7288176 * 5.8159910 0.0000000 13 H 3.7932254 4.7002637 1.0888871 * 6.3409428 14 H 4.7002637 3.7932254 6.3409428 1.0888871 * 15 C 2.6667285 * 5.8267429 1.3137139 * 6.6519713 16 C 5.8267429 2.6667285 * 6.6519713 1.3137139 * 17 H 2.0363172 * 6.1140413 2.0912162 * 6.4859153 18 H 6.1140413 2.0363172 * 6.4859153 2.0912162 * 19 H 3.7015231 6.7321776 2.0997373 * 7.7153603 20 H 6.7321776 3.7015231 7.7153603 2.0997373 * H H C C 1 C 4.8663772 2.1839056 * 5.1783749 2.4933592 * 2 C 2.1839056 * 4.8663772 2.4933592 * 5.1783749 3 C 4.6025341 2.6698315 * 4.3500511 3.7376079 4 C 2.6698315 * 4.6025341 3.7376079 4.3500511 5 C 3.4506736 4.0444859 2.9729970 * 4.8997592 6 C 4.0444859 3.4506736 4.8997592 2.9729970 * 7 H 5.5375079 2.4403308 * 4.9770513 4.0533326 8 H 2.4403308 * 5.5375079 4.0533326 4.9770513 9 H 3.7932254 4.7002637 2.6667285 * 5.8267429 10 H 4.7002637 3.7932254 5.8267429 2.6667285 * 11 C 1.0888871 * 6.3409428 1.3137139 * 6.6519713 12 C 6.3409428 1.0888871 * 6.6519713 1.3137139 * 13 H 0.0000000 6.9971930 2.0949580 * 7.0109341 14 H 6.9971930 0.0000000 7.0109341 2.0949580 * 15 C 2.0949580 * 7.0109341 0.0000000 7.6238692 16 C 7.0109341 2.0949580 * 7.6238692 0.0000000 17 H 3.0597749 6.6817317 1.0683765 * 7.5794240 18 H 6.6817317 3.0597749 7.5794240 1.0683765 * 19 H 2.4499519 * 8.0932624 1.0840145 * 8.6550222 20 H 8.0932624 2.4499519 * 8.6550222 1.0840145 * H H H H 1 C 5.0868646 2.7607844 * 6.2327850 3.4850985 2 C 2.7607844 * 5.0868646 3.4850985 6.2327850 3 C 4.0276101 4.1396533 5.4338852 4.6180799 4 C 4.1396533 4.0276101 4.6180799 5.4338852 5 C 2.7002373 * 5.1010572 4.0569754 5.8607522 6 C 5.1010572 2.7002373 * 5.8607522 4.0569754 7 H 4.4466634 4.6790431 6.0483940 4.7516933 8 H 4.6790431 4.4466634 4.7516933 6.0483940 9 H 2.0363172 * 6.1140413 3.7015231 6.7321776 10 H 6.1140413 2.0363172 * 6.7321776 3.7015231 11 C 2.0912162 * 6.4859153 2.0997373 * 7.7153603 12 C 6.4859153 2.0912162 * 7.7153603 2.0997373 * 13 H 3.0597749 6.6817317 2.4499519 * 8.0932624 14 H 6.6817317 3.0597749 8.0932624 2.4499519 * 15 C 1.0683765 * 7.5794240 1.0840145 * 8.6550222 16 C 7.5794240 1.0683765 * 8.6550222 1.0840145 * 17 H 0.0000000 7.6847129 1.8212383 * 8.5576458 18 H 7.6847129 0.0000000 8.5576458 1.8212383 * 19 H 1.8212383 * 8.5576458 0.0000000 9.6977116 20 H 8.5576458 1.8212383 * 9.6977116 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 54.5 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 62.3 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 90.13%, TOTAL = 87.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355033 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.09 , TOTAL = 55.5 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 1.49 , TOTAL = 63.8 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 73.26%, TOTAL = 87.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.775638751 -379.775638751 0.006468295 0.002557104 2 1 0 -379.775890850 -0.000252100 0.002896493 0.000901572 3 2 0 -379.775911859 -0.000021009 0.001056081 0.000382067 4 3 0 -379.775913915 -0.000002056 0.000098676 0.000055277 5 4 0 -379.775913968 -0.000000053 0.000087198 0.000019702 6 5 0 -379.775913978 -0.000000010 0.000019599 0.000004154 7 6 0 -379.775913978 0.000000000 0.000004761 0.000001366 8 7 0 -379.775913978 0.000000000 0.000000936 0.000000322 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7759139782 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.63 , TOTAL = 56.2 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.73 , TOTAL = 64.6 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 86.43%, TOTAL = 87.01% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.55 , TOTAL = 56.7 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 65.1 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 96.63%, TOTAL = 87.09% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.24 , TOTAL = 59.0 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 2.54 , TOTAL = 67.7 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 88.32%, TOTAL = 87.14% NSERCH= 11 ENERGY= -379.7759140 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0027325 0.0039923 0.0000000 2 C 6.0 -0.0027325 -0.0039923 0.0000000 3 C 6.0 0.0019852 0.0022945 0.0000000 4 C 6.0 -0.0019852 -0.0022945 0.0000000 5 C 6.0 0.0003837 0.0065097 0.0000000 6 C 6.0 -0.0003837 -0.0065097 0.0000000 7 H 1.0 0.0039759 -0.0013875 0.0000000 8 H 1.0 -0.0039759 0.0013875 0.0000000 9 H 1.0 -0.0032913 -0.0048058 0.0000000 10 H 1.0 0.0032913 0.0048058 0.0000000 11 C 6.0 0.0049568 0.0029421 0.0000000 12 C 6.0 -0.0049568 -0.0029421 0.0000000 13 H 1.0 -0.0019401 -0.0048428 0.0000000 14 H 1.0 0.0019401 0.0048428 0.0000000 15 C 6.0 -0.0079553 0.0147920 0.0000000 16 C 6.0 0.0079553 -0.0147920 0.0000000 17 H 1.0 0.0008736 -0.0104797 0.0000000 18 H 1.0 -0.0008736 0.0104797 0.0000000 19 H 1.0 0.0028553 0.0002055 0.0000000 20 H 1.0 -0.0028553 -0.0002055 0.0000000 MAXIMUM GRADIENT = 0.0147920 RMS GRADIENT = 0.0044276 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004498741 PREDICTED ENERGY CHANGE WAS -0.0008703547 RATIO= 0.517 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.103844 RADIUS OF STEP TAKEN= 0.10384 CURRENT TRUST RADIUS= 0.14142 1NSERCH= 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3828317896 -0.2517240050 0.0000000000 C 6.0 0.4682729531 -1.2988064248 0.0000000000 C 6.0 -0.8883513431 -1.0494634964 0.0000000000 H 1.0 0.8016257968 -2.3319404613 0.0000000000 H 1.0 -1.5686980529 -1.8877927377 0.0000000000 C 6.0 -2.8557671885 0.5254874766 0.0000000000 H 1.0 -3.1048773268 1.5875580926 0.0000000000 C 6.0 -3.8034420081 -0.3847914860 0.0000000000 H 1.0 -3.5842718694 -1.4412235150 0.0000000000 H 1.0 -4.8492597439 -0.1286065106 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3828317896 0.2517240050 0.0000000000 C 6.0 1.3828317896 -0.2517240050 0.0000000000 C 6.0 -0.4682729531 1.2988064248 0.0000000000 C 6.0 0.4682729531 -1.2988064248 0.0000000000 C 6.0 0.8883513431 1.0494634964 0.0000000000 C 6.0 -0.8883513431 -1.0494634964 0.0000000000 H 1.0 -0.8016257968 2.3319404613 0.0000000000 H 1.0 0.8016257968 -2.3319404613 0.0000000000 H 1.0 1.5686980529 1.8877927377 0.0000000000 H 1.0 -1.5686980529 -1.8877927377 0.0000000000 C 6.0 2.8557671885 -0.5254874766 0.0000000000 C 6.0 -2.8557671885 0.5254874766 0.0000000000 H 1.0 3.1048773268 -1.5875580926 0.0000000000 H 1.0 -3.1048773268 1.5875580926 0.0000000000 C 6.0 3.8034420081 0.3847914860 0.0000000000 C 6.0 -3.8034420081 -0.3847914860 0.0000000000 H 1.0 3.5842718694 1.4412235150 0.0000000000 H 1.0 -3.5842718694 -1.4412235150 0.0000000000 H 1.0 4.8492597439 0.1286065106 0.0000000000 H 1.0 -4.8492597439 -0.1286065106 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8111128 * 1.3902516 * 2.4146912 * 2 C 2.8111128 * 0.0000000 2.4146912 * 1.3902516 * 3 C 1.3902516 * 2.4146912 * 0.0000000 2.7612879 * 4 C 2.4146912 * 1.3902516 * 2.7612879 * 0.0000000 5 C 2.4072102 * 1.3919769 * 1.3793482 * 2.3855476 * 6 C 1.3919769 * 2.4072102 * 2.3855476 * 1.3793482 * 7 H 2.1598845 * 3.3833677 1.0855828 * 3.8464225 8 H 3.3833677 2.1598845 * 3.8464225 1.0855828 * 9 H 3.3746480 2.1475749 * 2.1204141 * 3.3712534 10 H 2.1475749 * 3.3746480 3.3712534 2.1204141 * 11 C 4.3092666 1.4981606 * 3.7917399 2.5096117 * 12 C 1.4981606 * 4.3092666 2.5096117 * 3.7917399 13 H 4.8499991 2.1794250 * 4.5933107 2.6523688 * 14 H 2.1794250 * 4.8499991 2.6523688 * 4.5933107 15 C 5.1879806 2.5028995 * 4.3684061 3.7360212 16 C 2.5028995 * 5.1879806 3.7360212 4.3684061 17 H 5.1075462 2.7771226 * 4.0550465 4.1493630 18 H 2.7771226 * 5.1075462 4.1493630 4.0550465 19 H 6.2333075 3.4872301 5.4447701 4.6076624 20 H 3.4872301 6.2333075 4.6076624 5.4447701 C C H H 1 C 2.4072102 * 1.3919769 * 2.1598845 * 3.3833677 2 C 1.3919769 * 2.4072102 * 3.3833677 2.1598845 * 3 C 1.3793482 * 2.3855476 * 1.0855828 * 3.8464225 4 C 2.3855476 * 1.3793482 * 3.8464225 1.0855828 * 5 C 0.0000000 2.7499394 * 2.1215018 * 3.3825159 6 C 2.7499394 * 0.0000000 3.3825159 2.1215018 * 7 H 2.1215018 * 3.3825159 0.0000000 4.9317543 8 H 3.3825159 2.1215018 * 4.9317543 0.0000000 9 H 1.0796609 * 3.8294342 2.4115767 * 4.2888866 10 H 3.8294342 1.0796609 * 4.2888866 2.4115767 * 11 C 2.5201579 * 3.7806050 4.6412733 2.7354651 * 12 C 3.7806050 2.5201579 * 2.7354651 * 4.6412733 13 H 3.4448324 4.0293202 5.5338265 2.4205522 * 14 H 4.0293202 3.4448324 2.4205522 * 5.5338265 15 C 2.9899068 * 4.9061199 4.9998039 4.0486458 16 C 4.9061199 2.9899068 * 4.0486458 4.9998039 17 H 2.7242363 * 5.1193633 4.4754301 4.6882711 18 H 5.1193633 2.7242363 * 4.6882711 4.4754301 19 H 4.0665431 5.8573057 6.0652443 4.7368378 20 H 5.8573057 4.0665431 4.7368378 6.0652443 H H C C 1 C 3.3746480 2.1475749 * 4.3092666 1.4981606 * 2 C 2.1475749 * 3.3746480 1.4981606 * 4.3092666 3 C 2.1204141 * 3.3712534 3.7917399 2.5096117 * 4 C 3.3712534 2.1204141 * 2.5096117 * 3.7917399 5 C 1.0796609 * 3.8294342 2.5201579 * 3.7806050 6 C 3.8294342 1.0796609 * 3.7806050 2.5201579 * 7 H 2.4115767 * 4.2888866 4.6412733 2.7354651 * 8 H 4.2888866 2.4115767 * 2.7354651 * 4.6412733 9 H 0.0000000 4.9090019 2.7350445 * 4.6294458 10 H 4.9090019 0.0000000 4.6294458 2.7350445 * 11 C 2.7350445 * 4.6294458 0.0000000 5.8074240 12 C 4.6294458 2.7350445 * 5.8074240 0.0000000 13 H 3.7997250 4.6832091 1.0908941 * 6.3241003 14 H 4.6832091 3.7997250 6.3241003 1.0908941 * 15 C 2.6931568 * 5.8330548 1.3140378 * 6.6606953 16 C 5.8330548 2.6931568 * 6.6606953 1.3140378 * 17 H 2.0644520 * 6.1347737 2.0973009 * 6.5048194 18 H 6.1347737 2.0644520 * 6.5048194 2.0973009 * 19 H 3.7224751 6.7272616 2.0980590 * 7.7152417 20 H 6.7272616 3.7224751 7.7152417 2.0980590 * H H C C 1 C 4.8499991 2.1794250 * 5.1879806 2.5028995 * 2 C 2.1794250 * 4.8499991 2.5028995 * 5.1879806 3 C 4.5933107 2.6523688 * 4.3684061 3.7360212 4 C 2.6523688 * 4.5933107 3.7360212 4.3684061 5 C 3.4448324 4.0293202 2.9899068 * 4.9061199 6 C 4.0293202 3.4448324 4.9061199 2.9899068 * 7 H 5.5338265 2.4205522 * 4.9998039 4.0486458 8 H 2.4205522 * 5.5338265 4.0486458 4.9998039 9 H 3.7997250 4.6832091 2.6931568 * 5.8330548 10 H 4.6832091 3.7997250 5.8330548 2.6931568 * 11 C 1.0908941 * 6.3241003 1.3140378 * 6.6606953 12 C 6.3241003 1.0908941 * 6.6606953 1.3140378 * 13 H 0.0000000 6.9744115 2.0924042 * 7.0122410 14 H 6.9744115 0.0000000 7.0122410 2.0924042 * 15 C 2.0924042 * 7.0122410 0.0000000 7.6457140 16 C 7.0122410 2.0924042 * 7.6457140 0.0000000 17 H 3.0664861 6.6907496 1.0789273 * 7.6100359 18 H 6.6907496 3.0664861 7.6100359 1.0789273 * 19 H 2.4470576 * 8.0868310 1.0767384 * 8.6679193 20 H 8.0868310 2.4470576 * 8.6679193 1.0767384 * H H H H 1 C 5.1075462 2.7771226 * 6.2333075 3.4872301 2 C 2.7771226 * 5.1075462 3.4872301 6.2333075 3 C 4.0550465 4.1493630 5.4447701 4.6076624 4 C 4.1493630 4.0550465 4.6076624 5.4447701 5 C 2.7242363 * 5.1193633 4.0665431 5.8573057 6 C 5.1193633 2.7242363 * 5.8573057 4.0665431 7 H 4.4754301 4.6882711 6.0652443 4.7368378 8 H 4.6882711 4.4754301 4.7368378 6.0652443 9 H 2.0644520 * 6.1347737 3.7224751 6.7272616 10 H 6.1347737 2.0644520 * 6.7272616 3.7224751 11 C 2.0973009 * 6.5048194 2.0980590 * 7.7152417 12 C 6.5048194 2.0973009 * 7.7152417 2.0980590 * 13 H 3.0664861 6.6907496 2.4470576 * 8.0868310 14 H 6.6907496 3.0664861 8.0868310 2.4470576 * 15 C 1.0789273 * 7.6100359 1.0767384 * 8.6679193 16 C 7.6100359 1.0789273 * 8.6679193 1.0767384 * 17 H 0.0000000 7.7263523 1.8229530 * 8.5783927 18 H 7.7263523 0.0000000 8.5783927 1.8229530 * 19 H 1.8229530 * 8.5783927 0.0000000 9.7019296 20 H 8.5783927 1.8229530 * 9.7019296 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 59.1 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 67.8 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.15% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354785 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.07 , TOTAL = 60.1 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 1.09 , TOTAL = 68.9 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 98.31%, TOTAL = 87.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.776372142 -379.776372142 0.005038042 0.002432503 2 1 0 -379.776535949 -0.000163806 0.001723423 0.000636904 3 2 0 -379.776547887 -0.000011939 0.000386633 0.000135751 4 3 0 -379.776548121 -0.000000234 0.000074574 0.000034508 5 4 0 -379.776548146 -0.000000025 0.000016219 0.000005594 6 5 0 -379.776548147 -0.000000001 0.000011223 0.000003417 7 6 0 -379.776548147 0.000000000 0.000002139 0.000000599 8 7 0 -379.776548147 0.000000000 0.000000671 0.000000173 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7765481470 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.67 , TOTAL = 60.8 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.76 , TOTAL = 69.6 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 88.28%, TOTAL = 87.34% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.55 , TOTAL = 61.4 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.60 , TOTAL = 70.2 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 91.80%, TOTAL = 87.38% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.37 , TOTAL = 63.7 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 2.49 , TOTAL = 72.7 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 95.32%, TOTAL = 87.65% NSERCH= 12 ENERGY= -379.7765481 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0090982 0.0038935 0.0000000 2 C 6.0 -0.0090982 -0.0038935 0.0000000 3 C 6.0 -0.0023435 -0.0068457 0.0000000 4 C 6.0 0.0023435 0.0068457 0.0000000 5 C 6.0 0.0012350 -0.0023408 0.0000000 6 C 6.0 -0.0012350 0.0023408 0.0000000 7 H 1.0 0.0028631 0.0038401 0.0000000 8 H 1.0 -0.0028631 -0.0038401 0.0000000 9 H 1.0 -0.0005635 -0.0003399 0.0000000 10 H 1.0 0.0005635 0.0003399 0.0000000 11 C 6.0 0.0016107 0.0070293 0.0000000 12 C 6.0 -0.0016107 -0.0070293 0.0000000 13 H 1.0 -0.0016638 -0.0063408 0.0000000 14 H 1.0 0.0016638 0.0063408 0.0000000 15 C 6.0 0.0036750 0.0015920 0.0000000 16 C 6.0 -0.0036750 -0.0015920 0.0000000 17 H 1.0 -0.0013204 -0.0009701 0.0000000 18 H 1.0 0.0013204 0.0009701 0.0000000 19 H 1.0 -0.0034991 0.0024574 0.0000000 20 H 1.0 0.0034991 -0.0024574 0.0000000 MAXIMUM GRADIENT = 0.0090982 RMS GRADIENT = 0.0032283 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006341688 PREDICTED ENERGY CHANGE WAS -0.0006386826 RATIO= 0.993 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.163081 RADIUS OF STEP TAKEN= 0.16308 CURRENT TRUST RADIUS= 0.20769 1NSERCH= 13 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3917614221 -0.2388358453 0.0000000000 C 6.0 0.4777277526 -1.2969241000 0.0000000000 C 6.0 -0.8827295787 -1.0597324264 0.0000000000 H 1.0 0.8209670490 -2.3248919235 0.0000000000 H 1.0 -1.5572736221 -1.9049095065 0.0000000000 C 6.0 -2.8512416820 0.5237642838 0.0000000000 H 1.0 -3.0903750721 1.5722823577 0.0000000000 C 6.0 -3.8097712839 -0.3757722967 0.0000000000 H 1.0 -3.6165431955 -1.4487766553 0.0000000000 H 1.0 -4.8608534854 -0.1045398542 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3917614221 0.2388358453 0.0000000000 C 6.0 1.3917614221 -0.2388358453 0.0000000000 C 6.0 -0.4777277526 1.2969241000 0.0000000000 C 6.0 0.4777277526 -1.2969241000 0.0000000000 C 6.0 0.8827295787 1.0597324264 0.0000000000 C 6.0 -0.8827295787 -1.0597324264 0.0000000000 H 1.0 -0.8209670490 2.3248919235 0.0000000000 H 1.0 0.8209670490 -2.3248919235 0.0000000000 H 1.0 1.5572736221 1.9049095065 0.0000000000 H 1.0 -1.5572736221 -1.9049095065 0.0000000000 C 6.0 2.8512416820 -0.5237642838 0.0000000000 C 6.0 -2.8512416820 0.5237642838 0.0000000000 H 1.0 3.0903750721 -1.5722823577 0.0000000000 H 1.0 -3.0903750721 1.5722823577 0.0000000000 C 6.0 3.8097712839 0.3757722967 0.0000000000 C 6.0 -3.8097712839 -0.3757722967 0.0000000000 H 1.0 3.6165431955 1.4487766553 0.0000000000 H 1.0 -3.6165431955 -1.4487766553 0.0000000000 H 1.0 4.8608534854 0.1045398542 0.0000000000 H 1.0 -4.8608534854 -0.1045398542 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8242113 * 1.3982161 * 2.4194108 * 2 C 2.8242113 * 0.0000000 2.4194108 * 1.3982161 * 3 C 1.3982161 * 2.4194108 * 0.0000000 2.7642257 * 4 C 2.4194108 * 1.3982161 * 2.7642257 * 0.0000000 5 C 2.4180944 * 1.3947734 * 1.3809794 * 2.3912040 * 6 C 1.3947734 * 2.4180944 * 2.3912040 * 1.3809794 * 7 H 2.1627381 * 3.3865716 1.0837578 * 3.8476174 8 H 3.3865716 2.1627381 * 3.8476174 1.0837578 * 9 H 3.3871240 2.1501252 * 2.1238825 * 3.3789285 10 H 2.1501252 * 3.3871240 3.3789285 2.1238825 * 11 C 4.3109899 1.4870329 * 3.7943305 2.4962661 * 12 C 1.4870329 * 4.3109899 2.4962661 * 3.7943305 13 H 4.8342214 2.1594833 * 4.5786137 2.6271178 * 14 H 2.1594833 * 4.8342214 2.6271178 * 4.5786137 15 C 5.2033349 2.4948978 * 4.3853356 3.7283277 16 C 2.4948978 * 5.2033349 3.7283277 4.3853356 17 H 5.1523851 2.7924344 * 4.0970860 4.1702560 18 H 2.7924344 * 5.1523851 4.1702560 4.0970860 19 H 6.2540570 3.4860446 5.4701216 4.6017271 20 H 3.4860446 6.2540570 4.6017271 5.4701216 C C H H 1 C 2.4180944 * 1.3947734 * 2.1627381 * 3.3865716 2 C 1.3947734 * 2.4180944 * 3.3865716 2.1627381 * 3 C 1.3809794 * 2.3912040 * 1.0837578 * 3.8476174 4 C 2.3912040 * 1.3809794 * 3.8476174 1.0837578 * 5 C 0.0000000 2.7584375 * 2.1220770 * 3.3851878 6 C 2.7584375 * 0.0000000 3.3851878 2.1220770 * 7 H 2.1220770 * 3.3851878 0.0000000 4.9311700 8 H 3.3851878 2.1220770 * 4.9311700 0.0000000 9 H 1.0813575 * 3.8396246 2.4150391 * 4.2934098 10 H 3.8396246 1.0813575 * 4.2934098 2.4150391 * 11 C 2.5263614 * 3.7722411 4.6475756 2.7140516 * 12 C 3.7722411 2.5263614 * 2.7140516 * 4.6475756 13 H 3.4352875 4.0060290 5.5214640 2.3909483 * 14 H 4.0060290 3.4352875 2.3909483 * 5.5214640 15 C 3.0058900 4.9071619 5.0242218 4.0282177 16 C 4.9071619 3.0058900 4.0282177 5.0242218 17 H 2.7613570 * 5.1513176 4.5231709 4.6963625 18 H 5.1513176 2.7613570 * 4.6963625 4.5231709 19 H 4.0911933 5.8603990 6.1002498 4.7141087 20 H 5.8603990 4.0911933 4.7141087 6.1002498 H H C C 1 C 3.3871240 2.1501252 * 4.3109899 1.4870329 * 2 C 2.1501252 * 3.3871240 1.4870329 * 4.3109899 3 C 2.1238825 * 3.3789285 3.7943305 2.4962661 * 4 C 3.3789285 2.1238825 * 2.4962661 * 3.7943305 5 C 1.0813575 * 3.8396246 2.5263614 * 3.7722411 6 C 3.8396246 1.0813575 * 3.7722411 2.5263614 * 7 H 2.4150391 * 4.2934098 4.6475756 2.7140516 * 8 H 4.2934098 2.4150391 * 2.7140516 * 4.6475756 9 H 0.0000000 4.9208867 2.7518739 * 4.6198019 10 H 4.9208867 0.0000000 4.6198019 2.7518739 * 11 C 2.7518739 * 4.6198019 0.0000000 5.7978990 12 C 4.6198019 2.7518739 * 5.7978990 0.0000000 13 H 3.8001662 4.6595364 1.0754417 * 6.3004937 14 H 4.6595364 3.8001662 6.3004937 1.0754417 * 15 C 2.7225000 * 5.8315247 1.3145132 * 6.6626568 16 C 5.8315247 2.7225000 * 6.6626568 1.3145132 * 17 H 2.1091819 * 6.1656785 2.1157987 * 6.5335970 18 H 6.1656785 2.1091819 * 6.5335970 2.1157987 * 19 H 3.7623092 6.7253433 2.1055417 * 7.7234811 20 H 6.7253433 3.7623092 7.7234811 2.1055417 * H H C C 1 C 4.8342214 2.1594833 * 5.2033349 2.4948978 * 2 C 2.1594833 * 4.8342214 2.4948978 * 5.2033349 3 C 4.5786137 2.6271178 * 4.3853356 3.7283277 4 C 2.6271178 * 4.5786137 3.7283277 4.3853356 5 C 3.4352875 4.0060290 3.0058900 4.9071619 6 C 4.0060290 3.4352875 4.9071619 3.0058900 7 H 5.5214640 2.3909483 * 5.0242218 4.0282177 8 H 2.3909483 * 5.5214640 4.0282177 5.0242218 9 H 3.8001662 4.6595364 2.7225000 * 5.8315247 10 H 4.6595364 3.8001662 5.8315247 2.7225000 * 11 C 1.0754417 * 6.3004937 1.3145132 * 6.6626568 12 C 6.3004937 1.0754417 * 6.6626568 1.3145132 * 13 H 0.0000000 6.9346925 2.0766434 * 7.0031176 14 H 6.9346925 0.0000000 7.0031176 2.0766434 * 15 C 2.0766434 * 7.0031176 0.0000000 7.6565167 16 C 7.0031176 2.0766434 * 7.6565167 0.0000000 17 H 3.0665372 6.7080553 1.0902639 * 7.6471645 18 H 6.7080553 3.0665372 7.6471645 1.0902639 * 19 H 2.4385091 * 8.0855614 1.0855141 * 8.6839181 20 H 8.0855614 2.4385091 * 8.6839181 1.0855141 * H H H H 1 C 5.1523851 2.7924344 * 6.2540570 3.4860446 2 C 2.7924344 * 5.1523851 3.4860446 6.2540570 3 C 4.0970860 4.1702560 5.4701216 4.6017271 4 C 4.1702560 4.0970860 4.6017271 5.4701216 5 C 2.7613570 * 5.1513176 4.0911933 5.8603990 6 C 5.1513176 2.7613570 * 5.8603990 4.0911933 7 H 4.5231709 4.6963625 6.1002498 4.7141087 8 H 4.6963625 4.5231709 4.7141087 6.1002498 9 H 2.1091819 * 6.1656785 3.7623092 6.7253433 10 H 6.1656785 2.1091819 * 6.7253433 3.7623092 11 C 2.1157987 * 6.5335970 2.1055417 * 7.7234811 12 C 6.5335970 2.1157987 * 7.7234811 2.1055417 * 13 H 3.0665372 6.7080553 2.4385091 * 8.0855614 14 H 6.7080553 3.0665372 8.0855614 2.4385091 * 15 C 1.0902639 * 7.6471645 1.0855141 * 8.6839181 16 C 7.6471645 1.0902639 * 8.6839181 1.0855141 * 17 H 0.0000000 7.7918774 1.8317425 * 8.6185293 18 H 7.7918774 0.0000000 8.6185293 1.8317425 * 19 H 1.8317425 * 8.6185293 0.0000000 9.7239550 20 H 8.6185293 1.8317425 * 9.7239550 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 63.8 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 72.8 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354373 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.04 , TOTAL = 64.9 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 1.06 , TOTAL = 73.9 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 87.82% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.776459308 -379.776459308 0.006699366 0.003510577 2 1 0 -379.776797888 -0.000338580 0.003203458 0.000969963 3 2 0 -379.776827598 -0.000029710 0.001254076 0.000445720 4 3 0 -379.776830304 -0.000002706 0.000098865 0.000065346 5 4 0 -379.776830385 -0.000000081 0.000078217 0.000021148 6 5 0 -379.776830399 -0.000000014 0.000029135 0.000005843 7 6 0 -379.776830400 -0.000000001 0.000005448 0.000001857 8 7 0 -379.776830400 0.000000000 0.000001729 0.000000452 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7768304000 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.66 , TOTAL = 65.5 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 74.6 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 94.42%, TOTAL = 87.88% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 66.1 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 75.1 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 96.57%, TOTAL = 87.95% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.21 , TOTAL = 68.3 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 2.24 , TOTAL = 77.4 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 98.80%, TOTAL = 88.26% NSERCH= 13 ENERGY= -379.7768304 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0070782 -0.0011019 0.0000000 2 C 6.0 0.0070782 0.0011019 0.0000000 3 C 6.0 -0.0007240 0.0016295 0.0000000 4 C 6.0 0.0007240 -0.0016295 0.0000000 5 C 6.0 0.0000413 -0.0009336 0.0000000 6 C 6.0 -0.0000413 0.0009336 0.0000000 7 H 1.0 0.0030513 0.0021906 0.0000000 8 H 1.0 -0.0030513 -0.0021906 0.0000000 9 H 1.0 0.0001676 0.0005389 0.0000000 10 H 1.0 -0.0001676 -0.0005389 0.0000000 11 C 6.0 -0.0033133 -0.0082774 0.0000000 12 C 6.0 0.0033133 0.0082774 0.0000000 13 H 1.0 -0.0045099 0.0073153 0.0000000 14 H 1.0 0.0045099 -0.0073153 0.0000000 15 C 6.0 -0.0043133 -0.0068627 0.0000000 16 C 6.0 0.0043133 0.0068627 0.0000000 17 H 1.0 -0.0009490 0.0091541 0.0000000 18 H 1.0 0.0009490 -0.0091541 0.0000000 19 H 1.0 0.0041878 0.0012665 0.0000000 20 H 1.0 -0.0041878 -0.0012665 0.0000000 MAXIMUM GRADIENT = 0.0091541 RMS GRADIENT = 0.0036179 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002822529 PREDICTED ENERGY CHANGE WAS -0.0007895984 RATIO= 0.357 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.038327 RADIUS OF STEP TAKEN= 0.03833 CURRENT TRUST RADIUS= 0.16308 1NSERCH= 14 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3886156052 -0.2371841717 0.0000000000 C 6.0 0.4784259974 -1.2964023250 0.0000000000 C 6.0 -0.8821269415 -1.0615515489 0.0000000000 H 1.0 0.8270930174 -2.3215645834 0.0000000000 H 1.0 -1.5566243408 -1.9070929469 0.0000000000 C 6.0 -2.8535870156 0.5189594581 0.0000000000 H 1.0 -3.0933454240 1.5741446880 0.0000000000 C 6.0 -3.8143882955 -0.3776708006 0.0000000000 H 1.0 -3.6208600072 -1.4436007056 0.0000000000 H 1.0 -4.8586910074 -0.1001884678 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3886156052 0.2371841717 0.0000000000 C 6.0 1.3886156052 -0.2371841717 0.0000000000 C 6.0 -0.4784259974 1.2964023250 0.0000000000 C 6.0 0.4784259974 -1.2964023250 0.0000000000 C 6.0 0.8821269415 1.0615515489 0.0000000000 C 6.0 -0.8821269415 -1.0615515489 0.0000000000 H 1.0 -0.8270930174 2.3215645834 0.0000000000 H 1.0 0.8270930174 -2.3215645834 0.0000000000 H 1.0 1.5566243408 1.9070929469 0.0000000000 H 1.0 -1.5566243408 -1.9070929469 0.0000000000 C 6.0 2.8535870156 -0.5189594581 0.0000000000 C 6.0 -2.8535870156 0.5189594581 0.0000000000 H 1.0 3.0933454240 -1.5741446880 0.0000000000 H 1.0 -3.0933454240 1.5741446880 0.0000000000 C 6.0 3.8143882955 0.3776708006 0.0000000000 C 6.0 -3.8143882955 -0.3776708006 0.0000000000 H 1.0 3.6208600072 1.4436007056 0.0000000000 H 1.0 -3.6208600072 -1.4436007056 0.0000000000 H 1.0 4.8586910074 0.1001884678 0.0000000000 H 1.0 -4.8586910074 -0.1001884678 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8174525 * 1.3965630 * 2.4161399 * 2 C 2.8174525 * 0.0000000 2.4161399 * 1.3965630 * 3 C 1.3965630 * 2.4161399 * 0.0000000 2.7637297 * 4 C 2.4161399 * 1.3965630 * 2.7637297 * 0.0000000 5 C 2.4157511 * 1.3940033 * 1.3806735 * 2.3922627 * 6 C 1.3940033 * 2.4157511 * 2.3922627 * 1.3806735 * 7 H 2.1586916 * 3.3847540 1.0828326 * 3.8463053 8 H 3.3847540 2.1586916 * 3.8463053 1.0828326 * 9 H 3.3857102 2.1508490 * 2.1247054 * 3.3800730 10 H 2.1508490 * 3.3857102 3.3800730 2.1247054 * 11 C 4.3090644 1.4918239 * 3.7944498 2.4991613 * 12 C 1.4918239 * 4.3090644 2.4991613 * 3.7944498 13 H 4.8341377 2.1664642 * 4.5823129 2.6296282 * 14 H 2.1664642 * 4.8341377 2.6296282 * 4.5823129 15 C 5.2049002 2.5024827 * 4.3900253 3.7324476 16 C 2.5024827 * 5.2049002 3.7324476 4.3900253 17 H 5.1526970 2.7942714 * 4.1019280 4.1692335 18 H 2.7942714 * 5.1526970 4.1692335 4.1019280 19 H 6.2488085 3.4864371 5.4695288 4.5975197 20 H 3.4864371 6.2488085 4.5975197 5.4695288 C C H H 1 C 2.4157511 * 1.3940033 * 2.1586916 * 3.3847540 2 C 1.3940033 * 2.4157511 * 3.3847540 2.1586916 * 3 C 1.3806735 * 2.3922627 * 1.0828326 * 3.8463053 4 C 2.3922627 * 1.3806735 * 3.8463053 1.0828326 * 5 C 0.0000000 2.7604635 * 2.1234561 * 3.3835637 6 C 2.7604635 * 0.0000000 3.3835637 2.1234561 * 7 H 2.1234561 * 3.3835637 0.0000000 4.9289938 8 H 3.3835637 2.1234561 * 4.9289938 0.0000000 9 H 1.0816131 * 3.8419211 2.4194824 * 4.2911258 10 H 3.8419211 1.0816131 * 4.2911258 2.4194824 * 11 C 2.5267904 * 3.7749126 4.6492991 2.7122063 * 12 C 3.7749126 2.5267904 * 2.7122063 * 4.6492991 13 H 3.4404043 4.0083827 5.5268787 2.3863228 * 14 H 4.0083827 3.4404043 2.3863228 * 5.5268787 15 C 3.0109549 4.9120888 5.0321041 4.0261402 16 C 4.9120888 3.0109549 4.0261402 5.0321041 17 H 2.7652523 * 5.1529292 4.5337740 4.6884543 18 H 5.1529292 2.7652523 * 4.6884543 4.5337740 19 H 4.0911222 5.8571862 6.1043142 4.7030490 20 H 5.8571862 4.0911222 4.7030490 6.1043142 H H C C 1 C 3.3857102 2.1508490 * 4.3090644 1.4918239 * 2 C 2.1508490 * 3.3857102 1.4918239 * 4.3090644 3 C 2.1247054 * 3.3800730 3.7944498 2.4991613 * 4 C 3.3800730 2.1247054 * 2.4991613 * 3.7944498 5 C 1.0816131 * 3.8419211 2.5267904 * 3.7749126 6 C 3.8419211 1.0816131 * 3.7749126 2.5267904 * 7 H 2.4194824 * 4.2911258 4.6492991 2.7122063 * 8 H 4.2911258 2.4194824 * 2.7122063 * 4.6492991 9 H 0.0000000 4.9234471 2.7509712 * 4.6235137 10 H 4.9234471 0.0000000 4.6235137 2.7509712 * 11 C 2.7509712 * 4.6235137 0.0000000 5.8007854 12 C 4.6235137 2.7509712 * 5.8007854 0.0000000 13 H 3.8053288 4.6618744 1.0820813 * 6.3045294 14 H 4.6618744 3.8053288 6.3045294 1.0820813 * 15 C 2.7270186 * 5.8367733 1.3141860 * 6.6694720 16 C 5.8367733 2.7270186 * 6.6694720 1.3141860 * 17 H 2.1156309 * 6.1671300 2.1072139 * 6.5401396 18 H 6.1671300 2.1156309 * 6.5401396 2.1072139 * 19 H 3.7641132 6.7220123 2.0985200 * 7.7236391 20 H 6.7220123 3.7641132 7.7236391 2.0985200 * H H C C 1 C 4.8341377 2.1664642 * 5.2049002 2.5024827 * 2 C 2.1664642 * 4.8341377 2.5024827 * 5.2049002 3 C 4.5823129 2.6296282 * 4.3900253 3.7324476 4 C 2.6296282 * 4.5823129 3.7324476 4.3900253 5 C 3.4404043 4.0083827 3.0109549 4.9120888 6 C 4.0083827 3.4404043 4.9120888 3.0109549 7 H 5.5268787 2.3863228 * 5.0321041 4.0261402 8 H 2.3863228 * 5.5268787 4.0261402 5.0321041 9 H 3.8053288 4.6618744 2.7270186 * 5.8367733 10 H 4.6618744 3.8053288 5.8367733 2.7270186 * 11 C 1.0820813 * 6.3045294 1.3141860 * 6.6694720 12 C 6.3045294 1.0820813 * 6.6694720 1.3141860 * 13 H 0.0000000 6.9416763 2.0807418 * 7.0105873 14 H 6.9416763 0.0000000 7.0105873 2.0807418 * 15 C 2.0807418 * 7.0105873 0.0000000 7.6660794 16 C 7.0105873 2.0807418 * 7.6660794 0.0000000 17 H 3.0635043 6.7154744 1.0833558 * 7.6550602 18 H 6.7154744 3.0635043 7.6550602 1.0833558 * 19 H 2.4330714 * 8.0874860 1.0805390 * 8.6862336 20 H 8.0874860 2.4330714 * 8.6862336 1.0805390 * H H H H 1 C 5.1526970 2.7942714 * 6.2488085 3.4864371 2 C 2.7942714 * 5.1526970 3.4864371 6.2488085 3 C 4.1019280 4.1692335 5.4695288 4.5975197 4 C 4.1692335 4.1019280 4.5975197 5.4695288 5 C 2.7652523 * 5.1529292 4.0911222 5.8571862 6 C 5.1529292 2.7652523 * 5.8571862 4.0911222 7 H 4.5337740 4.6884543 6.1043142 4.7030490 8 H 4.6884543 4.5337740 4.7030490 6.1043142 9 H 2.1156309 * 6.1671300 3.7641132 6.7220123 10 H 6.1671300 2.1156309 * 6.7220123 3.7641132 11 C 2.1072139 * 6.5401396 2.0985200 * 7.7236391 12 C 6.5401396 2.1072139 * 7.7236391 2.0985200 * 13 H 3.0635043 6.7154744 2.4330714 * 8.0874860 14 H 6.7154744 3.0635043 8.0874860 2.4330714 * 15 C 1.0833558 * 7.6550602 1.0805390 * 8.6862336 16 C 7.6550602 1.0833558 * 8.6862336 1.0805390 * 17 H 0.0000000 7.7960529 1.8267408 * 8.6189367 18 H 7.7960529 0.0000000 8.6189367 1.8267408 * 19 H 1.8267408 * 8.6189367 0.0000000 9.7194477 20 H 8.6189367 1.8267408 * 9.7194477 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 68.4 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 77.4 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.27% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354141 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.04 , TOTAL = 69.4 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 1.10 , TOTAL = 78.6 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 94.68%, TOTAL = 88.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777352252 -379.777352252 0.003071347 0.001069488 2 1 0 -379.777382558 -0.000030306 0.001342157 0.000415207 3 2 0 -379.777386209 -0.000003652 0.000282824 0.000109152 4 3 0 -379.777386410 -0.000000200 0.000108092 0.000026433 5 4 0 -379.777386427 -0.000000018 0.000034196 0.000010359 6 5 0 -379.777386430 -0.000000002 0.000004858 0.000001964 7 6 0 -379.777386430 0.000000000 0.000002091 0.000000690 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7773864297 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.43 , TOTAL = 69.8 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 79.2 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 69.45%, TOTAL = 88.22% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.55 , TOTAL = 70.4 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.55 , TOTAL = 79.7 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.30% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.18 , TOTAL = 72.6 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 2.26 , TOTAL = 82.0 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 96.60%, TOTAL = 88.53% NSERCH= 14 ENERGY= -379.7773864 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0009490 -0.0001721 0.0000000 2 C 6.0 0.0009490 0.0001721 0.0000000 3 C 6.0 -0.0009428 0.0011869 0.0000000 4 C 6.0 0.0009428 -0.0011869 0.0000000 5 C 6.0 0.0004966 -0.0013662 0.0000000 6 C 6.0 -0.0004966 0.0013662 0.0000000 7 H 1.0 0.0028471 0.0012638 0.0000000 8 H 1.0 -0.0028471 -0.0012638 0.0000000 9 H 1.0 0.0002108 0.0008032 0.0000000 10 H 1.0 -0.0002108 -0.0008032 0.0000000 11 C 6.0 -0.0011919 -0.0012066 0.0000000 12 C 6.0 0.0011919 0.0012066 0.0000000 13 H 1.0 -0.0031390 0.0013973 0.0000000 14 H 1.0 0.0031390 -0.0013973 0.0000000 15 C 6.0 0.0002117 -0.0019166 0.0000000 16 C 6.0 -0.0002117 0.0019166 0.0000000 17 H 1.0 -0.0006565 0.0029568 0.0000000 18 H 1.0 0.0006565 -0.0029568 0.0000000 19 H 1.0 -0.0002128 0.0016087 0.0000000 20 H 1.0 0.0002128 -0.0016087 0.0000000 MAXIMUM GRADIENT = 0.0031390 RMS GRADIENT = 0.0012375 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005560297 PREDICTED ENERGY CHANGE WAS -0.0004175877 RATIO= 1.332 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.087218 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01709355 TRIM/QA STEP HAS LENGTH = 0.054203 RADIUS OF STEP TAKEN= 0.05420 CURRENT TRUST RADIUS= 0.05420 1NSERCH= 15 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3874363262 -0.2331910561 0.0000000000 C 6.0 0.4797284069 -1.2944382491 0.0000000000 C 6.0 -0.8815547047 -1.0652256409 0.0000000000 H 1.0 0.8388775361 -2.3167503672 0.0000000000 H 1.0 -1.5549824909 -1.9099942981 0.0000000000 C 6.0 -2.8553453947 0.5165044283 0.0000000000 H 1.0 -3.0989730902 1.5733685310 0.0000000000 C 6.0 -3.8184223792 -0.3769021947 0.0000000000 H 1.0 -3.6282745714 -1.4401742771 0.0000000000 H 1.0 -4.8596400127 -0.0914933791 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3874363262 0.2331910561 0.0000000000 C 6.0 1.3874363262 -0.2331910561 0.0000000000 C 6.0 -0.4797284069 1.2944382491 0.0000000000 C 6.0 0.4797284069 -1.2944382491 0.0000000000 C 6.0 0.8815547047 1.0652256409 0.0000000000 C 6.0 -0.8815547047 -1.0652256409 0.0000000000 H 1.0 -0.8388775361 2.3167503672 0.0000000000 H 1.0 0.8388775361 -2.3167503672 0.0000000000 H 1.0 1.5549824909 1.9099942981 0.0000000000 H 1.0 -1.5549824909 -1.9099942981 0.0000000000 C 6.0 2.8553453947 -0.5165044283 0.0000000000 C 6.0 -2.8553453947 0.5165044283 0.0000000000 H 1.0 3.0989730902 -1.5733685310 0.0000000000 H 1.0 -3.0989730902 1.5733685310 0.0000000000 C 6.0 3.8184223792 0.3769021947 0.0000000000 C 6.0 -3.8184223792 -0.3769021947 0.0000000000 H 1.0 3.6282745714 1.4401742771 0.0000000000 H 1.0 -3.6282745714 -1.4401742771 0.0000000000 H 1.0 4.8596400127 0.0914933791 0.0000000000 H 1.0 -4.8596400127 -0.0914933791 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8137929 * 1.3964882 * 2.4124584 * 2 C 2.8137929 * 0.0000000 2.4124584 * 1.3964882 * 3 C 1.3964882 * 2.4124584 * 0.0000000 2.7609489 * 4 C 2.4124584 * 1.3964882 * 2.7609489 * 0.0000000 5 C 2.4167337 * 1.3934856 * 1.3804456 * 2.3936328 * 6 C 1.3934856 * 2.4167337 * 2.3936328 * 1.3804456 * 7 H 2.1545617 * 3.3850664 1.0835636 * 3.8443992 8 H 3.3850664 2.1545617 * 3.8443992 1.0835636 * 9 H 3.3866647 2.1497244 * 2.1257840 * 3.3800236 10 H 2.1497244 * 3.3866647 3.3800236 2.1257840 * 11 C 4.3085079 1.4949995 * 3.7950271 2.4997474 * 12 C 1.4949995 * 4.3085079 2.4997474 * 3.7950271 13 H 4.8364788 2.1738063 * 4.5860026 2.6340548 * 14 H 2.1738063 * 4.8364788 2.6340548 * 4.5860026 15 C 5.2078419 2.5063733 * 4.3949940 3.7336653 16 C 2.5063733 * 5.2078419 3.7336653 4.3949940 17 H 5.1588918 2.7966958 * 4.1105872 4.1703056 18 H 2.7966958 * 5.1588918 4.1703056 4.1105872 19 H 6.2486831 3.4873512 5.4732012 4.5939560 20 H 3.4873512 6.2486831 4.5939560 5.4732012 C C H H 1 C 2.4167337 * 1.3934856 * 2.1545617 * 3.3850664 2 C 1.3934856 * 2.4167337 * 3.3850664 2.1545617 * 3 C 1.3804456 * 2.3936328 * 1.0835636 * 3.8443992 4 C 2.3936328 * 1.3804456 * 3.8443992 1.0835636 * 5 C 0.0000000 2.7653892 * 2.1274871 * 3.3822453 6 C 2.7653892 * 0.0000000 3.3822453 2.1274871 * 7 H 2.1274871 * 3.3822453 0.0000000 4.9278993 8 H 3.3822453 2.1274871 * 4.9278993 0.0000000 9 H 1.0803421 * 3.8456010 2.4281714 * 4.2869776 10 H 3.8456010 1.0803421 * 4.2869776 2.4281714 * 11 C 2.5293714 * 3.7769720 4.6556005 2.7031515 * 12 C 3.7769720 2.5293714 * 2.7031515 * 4.6556005 13 H 3.4466104 4.0128308 5.5353132 2.3792117 * 14 H 4.0128308 3.4466104 2.3792117 * 5.5353132 15 C 3.0164517 4.9162503 5.0451416 4.0166468 16 C 4.9162503 3.0164517 4.0166468 5.0451416 17 H 2.7721934 * 5.1590298 4.5523437 4.6792327 18 H 5.1590298 2.7721934 * 4.6792327 4.5523437 19 H 4.0955240 5.8565618 6.1175870 4.6868080 20 H 5.8565618 4.0955240 4.6868080 6.1175870 H H C C 1 C 3.3866647 2.1497244 * 4.3085079 1.4949995 * 2 C 2.1497244 * 3.3866647 1.4949995 * 4.3085079 3 C 2.1257840 * 3.3800236 3.7950271 2.4997474 * 4 C 3.3800236 2.1257840 * 2.4997474 * 3.7950271 5 C 1.0803421 * 3.8456010 2.5293714 * 3.7769720 6 C 3.8456010 1.0803421 * 3.7769720 2.5293714 * 7 H 2.4281714 * 4.2869776 4.6556005 2.7031515 * 8 H 4.2869776 2.4281714 * 2.7031515 * 4.6556005 9 H 0.0000000 4.9258700 2.7529693 * 4.6252358 10 H 4.9258700 0.0000000 4.6252358 2.7529693 * 11 C 2.7529693 * 4.6252358 0.0000000 5.8033694 12 C 4.6252358 2.7529693 * 5.8033694 0.0000000 13 H 3.8102131 4.6661140 1.0845811 * 6.3104261 14 H 4.6661140 3.8102131 6.3104261 1.0845811 * 15 C 2.7337761 * 5.8398095 1.3136562 * 6.6752277 16 C 5.8398095 2.7337761 * 6.6752277 1.3136562 * 17 H 2.1258577 * 6.1716921 2.1038087 * 6.5490834 18 H 6.1716921 2.1258577 * 6.5490834 2.1038087 * 19 H 3.7719633 6.7196231 2.0944828 * 7.7266833 20 H 6.7196231 3.7719633 7.7266833 2.0944828 * H H C C 1 C 4.8364788 2.1738063 * 5.2078419 2.5063733 * 2 C 2.1738063 * 4.8364788 2.5063733 * 5.2078419 3 C 4.5860026 2.6340548 * 4.3949940 3.7336653 4 C 2.6340548 * 4.5860026 3.7336653 4.3949940 5 C 3.4466104 4.0128308 3.0164517 4.9162503 6 C 4.0128308 3.4466104 4.9162503 3.0164517 7 H 5.5353132 2.3792117 * 5.0451416 4.0166468 8 H 2.3792117 * 5.5353132 4.0166468 5.0451416 9 H 3.8102131 4.6661140 2.7337761 * 5.8398095 10 H 4.6661140 3.8102131 5.8398095 2.7337761 * 11 C 1.0845811 * 6.3104261 1.3136562 * 6.6752277 12 C 6.3104261 1.0845811 * 6.6752277 1.3136562 * 13 H 0.0000000 6.9510065 2.0787408 * 7.0201063 14 H 6.9510065 0.0000000 7.0201063 2.0787408 * 15 C 2.0787408 * 7.0201063 0.0000000 7.6739572 16 C 7.0201063 2.0787408 * 7.6739572 0.0000000 17 H 3.0596732 6.7285661 1.0801406 * 7.6651851 18 H 6.7285661 3.0596732 7.6651851 1.0801406 * 19 H 2.4231618 * 8.0953985 1.0796260 * 8.6906939 20 H 8.0953985 2.4231618 * 8.6906939 1.0796260 * H H H H 1 C 5.1588918 2.7966958 * 6.2486831 3.4873512 2 C 2.7966958 * 5.1588918 3.4873512 6.2486831 3 C 4.1105872 4.1703056 5.4732012 4.5939560 4 C 4.1703056 4.1105872 4.5939560 5.4732012 5 C 2.7721934 * 5.1590298 4.0955240 5.8565618 6 C 5.1590298 2.7721934 * 5.8565618 4.0955240 7 H 4.5523437 4.6792327 6.1175870 4.6868080 8 H 4.6792327 4.5523437 4.6868080 6.1175870 9 H 2.1258577 * 6.1716921 3.7719633 6.7196231 10 H 6.1716921 2.1258577 * 6.7196231 3.7719633 11 C 2.1038087 * 6.5490834 2.0944828 * 7.7266833 12 C 6.5490834 2.1038087 * 7.7266833 2.0944828 * 13 H 3.0596732 6.7285661 2.4231618 * 8.0953985 14 H 6.7285661 3.0596732 8.0953985 2.4231618 * 15 C 1.0801406 * 7.6651851 1.0796260 * 8.6906939 16 C 7.6651851 1.0801406 * 8.6906939 1.0796260 * 17 H 0.0000000 7.8072987 1.8262533 * 8.6250043 18 H 7.8072987 0.0000000 8.6250043 1.8262533 * 19 H 1.8262533 * 8.6250043 0.0000000 9.7210024 20 H 8.6250043 1.8262533 * 9.7210024 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 72.7 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 82.1 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.54% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353853 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.05 , TOTAL = 73.7 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 1.05 , TOTAL = 83.1 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777608535 -379.777608535 0.002335019 0.001245482 2 1 0 -379.777638968 -0.000030432 0.001028491 0.000317794 3 2 0 -379.777641546 -0.000002578 0.000354041 0.000120992 4 3 0 -379.777641753 -0.000000208 0.000033519 0.000022494 5 4 0 -379.777641760 -0.000000007 0.000008930 0.000003730 6 5 0 -379.777641761 0.000000000 0.000008173 0.000001821 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7776417606 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.50 , TOTAL = 74.2 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.51 , TOTAL = 83.6 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 98.18%, TOTAL = 88.74% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.59 , TOTAL = 74.8 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.69 , TOTAL = 84.3 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 85.63%, TOTAL = 88.72% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.21 , TOTAL = 77.0 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 2.34 , TOTAL = 86.7 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 94.58%, TOTAL = 88.88% NSERCH= 15 ENERGY= -379.7776418 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019268 -0.0012228 0.0000000 2 C 6.0 -0.0019268 0.0012228 0.0000000 3 C 6.0 0.0005399 0.0000974 0.0000000 4 C 6.0 -0.0005399 -0.0000974 0.0000000 5 C 6.0 0.0014294 -0.0002196 0.0000000 6 C 6.0 -0.0014294 0.0002196 0.0000000 7 H 1.0 0.0016714 0.0015787 0.0000000 8 H 1.0 -0.0016714 -0.0015787 0.0000000 9 H 1.0 -0.0003984 -0.0002624 0.0000000 10 H 1.0 0.0003984 0.0002624 0.0000000 11 C 6.0 0.0003584 0.0010314 0.0000000 12 C 6.0 -0.0003584 -0.0010314 0.0000000 13 H 1.0 -0.0017172 -0.0006013 0.0000000 14 H 1.0 0.0017172 0.0006013 0.0000000 15 C 6.0 0.0006435 0.0003700 0.0000000 16 C 6.0 -0.0006435 -0.0003700 0.0000000 17 H 1.0 -0.0005022 -0.0000308 0.0000000 18 H 1.0 0.0005022 0.0000308 0.0000000 19 H 1.0 -0.0011112 0.0011544 0.0000000 20 H 1.0 0.0011112 -0.0011544 0.0000000 MAXIMUM GRADIENT = 0.0019268 RMS GRADIENT = 0.0008364 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002553309 PREDICTED ENERGY CHANGE WAS -0.0002008376 RATIO= 1.271 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.135199 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01306633 TRIM/QA STEP HAS LENGTH = 0.076655 RADIUS OF STEP TAKEN= 0.07665 CURRENT TRUST RADIUS= 0.07665 1NSERCH= 16 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3883517958 -0.2303585814 0.0000000000 C 6.0 0.4845551724 -1.2926997797 0.0000000000 C 6.0 -0.8779334914 -1.0687028065 0.0000000000 H 1.0 0.8544731729 -2.3079517056 0.0000000000 H 1.0 -1.5529560046 -1.9161224622 0.0000000000 C 6.0 -2.8569495821 0.5141238174 0.0000000000 H 1.0 -3.1049122930 1.5708906502 0.0000000000 C 6.0 -3.8238201977 -0.3746821122 0.0000000000 H 1.0 -3.6401683087 -1.4373529422 0.0000000000 H 1.0 -4.8621281185 -0.0788166128 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3883517958 0.2303585814 0.0000000000 C 6.0 1.3883517958 -0.2303585814 0.0000000000 C 6.0 -0.4845551724 1.2926997797 0.0000000000 C 6.0 0.4845551724 -1.2926997797 0.0000000000 C 6.0 0.8779334914 1.0687028065 0.0000000000 C 6.0 -0.8779334914 -1.0687028065 0.0000000000 H 1.0 -0.8544731729 2.3079517056 0.0000000000 H 1.0 0.8544731729 -2.3079517056 0.0000000000 H 1.0 1.5529560046 1.9161224622 0.0000000000 H 1.0 -1.5529560046 -1.9161224622 0.0000000000 C 6.0 2.8569495821 -0.5141238174 0.0000000000 C 6.0 -2.8569495821 0.5141238174 0.0000000000 H 1.0 3.1049122930 -1.5708906502 0.0000000000 H 1.0 -3.1049122930 1.5708906502 0.0000000000 C 6.0 3.8238201977 0.3746821122 0.0000000000 C 6.0 -3.8238201977 -0.3746821122 0.0000000000 H 1.0 3.6401683087 1.4373529422 0.0000000000 H 1.0 -3.6401683087 -1.4373529422 0.0000000000 H 1.0 4.8621281185 0.0788166128 0.0000000000 H 1.0 -4.8621281185 -0.0788166128 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8146657 * 1.3947821 * 2.4140189 * 2 C 2.8146657 * 0.0000000 2.4140189 * 1.3947821 * 3 C 1.3947821 * 2.4140189 * 0.0000000 2.7610624 * 4 C 2.4140189 * 1.3947821 * 2.7610624 * 0.0000000 5 C 2.4163754 * 1.3957390 * 1.3807788 * 2.3939442 * 6 C 1.3957390 * 2.4163754 * 2.3939442 * 1.3807788 * 7 H 2.1450920 * 3.3872235 1.0805442 * 3.8415736 8 H 3.3872235 2.1450920 * 3.8415736 1.0805442 * 9 H 3.3901462 2.1527832 * 2.1307528 * 3.3820143 10 H 2.1527832 * 3.3901462 3.3820143 2.1307528 * 11 C 4.3100856 1.4957614 * 3.7987189 2.4968852 * 12 C 1.4957614 * 4.3100856 2.4968852 * 3.7987189 13 H 4.8408595 2.1779821 * 4.5917782 2.6350828 * 14 H 2.1779821 * 4.8408595 2.6350828 * 4.5917782 15 C 5.2141697 2.5094981 * 4.4050942 3.7324058 16 C 2.5094981 * 5.2141697 3.7324058 4.4050942 17 H 5.1713489 2.8021312 * 4.1272592 4.1726589 18 H 2.8021312 * 5.1713489 4.1726589 4.1272592 19 H 6.2523167 3.4875079 5.4827488 4.5873960 20 H 3.4875079 6.2523167 4.5873960 5.4827488 C C H H 1 C 2.4163754 * 1.3957390 * 2.1450920 * 3.3872235 2 C 1.3957390 * 2.4163754 * 3.3872235 2.1450920 * 3 C 1.3807788 * 2.3939442 * 1.0805442 * 3.8415736 4 C 2.3939442 * 1.3807788 * 3.8415736 1.0805442 * 5 C 0.0000000 2.7661474 * 2.1300166 * 3.3767360 6 C 2.7661474 * 0.0000000 3.3767360 2.1300166 * 7 H 2.1300166 * 3.3767360 0.0000000 4.9220993 8 H 3.3767360 2.1300166 * 4.9220993 0.0000000 9 H 1.0834092 * 3.8494682 2.4391075 * 4.2814344 10 H 3.8494682 1.0834092 * 4.2814344 2.4391075 * 11 C 2.5341359 * 3.7758323 4.6624853 2.6884438 * 12 C 3.7758323 2.5341359 * 2.6884438 * 4.6624853 13 H 3.4535327 4.0143808 5.5427567 2.3680657 * 14 H 4.0143808 3.4535327 2.3680657 * 5.5427567 15 C 3.0265349 4.9183176 5.0620115 4.0016929 16 C 4.9183176 3.0265349 4.0016929 5.0620115 17 H 2.7867264 * 5.1665810 4.5781813 4.6676980 18 H 5.1665810 2.7867264 * 4.6676980 4.5781813 19 H 4.1053236 5.8536406 6.1358433 4.6645430 20 H 5.8536406 4.1053236 4.6645430 6.1358433 H H C C 1 C 3.3901462 2.1527832 * 4.3100856 1.4957614 * 2 C 2.1527832 * 3.3901462 1.4957614 * 4.3100856 3 C 2.1307528 * 3.3820143 3.7987189 2.4968852 * 4 C 3.3820143 2.1307528 * 2.4968852 * 3.7987189 5 C 1.0834092 * 3.8494682 2.5341359 * 3.7758323 6 C 3.8494682 1.0834092 * 3.7758323 2.5341359 * 7 H 2.4391075 * 4.2814344 4.6624853 2.6884438 * 8 H 4.2814344 2.4391075 * 2.6884438 * 4.6624853 9 H 0.0000000 4.9328278 2.7579877 * 4.6274040 10 H 4.9328278 0.0000000 4.6274040 2.7579877 * 11 C 2.7579877 * 4.6274040 0.0000000 5.8056814 12 C 4.6274040 2.7579877 * 5.8056814 0.0000000 13 H 3.8167825 4.6706447 1.0854684 * 6.3159388 14 H 4.6706447 3.8167825 6.3159388 1.0854684 * 15 C 2.7446061 * 5.8444425 1.3133220 * 6.6822248 16 C 5.8444425 2.7446061 * 6.6822248 1.3133220 * 17 H 2.1414190 * 6.1817746 2.1027822 * 6.5623847 18 H 6.1817746 2.1414190 * 6.5623847 2.1027822 * 19 H 3.7850116 6.7181163 2.0910092 * 7.7313422 20 H 6.7181163 3.7850116 7.7313422 2.0910092 * H H C C 1 C 4.8408595 2.1779821 * 5.2141697 2.5094981 * 2 C 2.1779821 * 4.8408595 2.5094981 * 5.2141697 3 C 4.5917782 2.6350828 * 4.4050942 3.7324058 4 C 2.6350828 * 4.5917782 3.7324058 4.4050942 5 C 3.4535327 4.0143808 3.0265349 4.9183176 6 C 4.0143808 3.4535327 4.9183176 3.0265349 7 H 5.5427567 2.3680657 * 5.0620115 4.0016929 8 H 2.3680657 * 5.5427567 4.0016929 5.0620115 9 H 3.8167825 4.6706447 2.7446061 * 5.8444425 10 H 4.6706447 3.8167825 5.8444425 2.7446061 * 11 C 1.0854684 * 6.3159388 1.3133220 * 6.6822248 12 C 6.3159388 1.0854684 * 6.6822248 1.3133220 * 13 H 0.0000000 6.9593614 2.0741461 * 7.0312338 14 H 6.9593614 0.0000000 7.0312338 2.0741461 * 15 C 2.0741461 * 7.0312338 0.0000000 7.6842664 16 C 7.0312338 2.0741461 * 7.6842664 0.0000000 17 H 3.0554915 6.7464023 1.0784235 * 7.6807939 18 H 6.7464023 3.0554915 7.6807939 1.0784235 * 19 H 2.4102576 * 8.1055548 1.0796387 * 8.6977790 20 H 8.1055548 2.4102576 * 8.6977790 1.0796387 * H H H H 1 C 5.1713489 2.8021312 * 6.2523167 3.4875079 2 C 2.8021312 * 5.1713489 3.4875079 6.2523167 3 C 4.1272592 4.1726589 5.4827488 4.5873960 4 C 4.1726589 4.1272592 4.5873960 5.4827488 5 C 2.7867264 * 5.1665810 4.1053236 5.8536406 6 C 5.1665810 2.7867264 * 5.8536406 4.1053236 7 H 4.5781813 4.6676980 6.1358433 4.6645430 8 H 4.6676980 4.5781813 4.6645430 6.1358433 9 H 2.1414190 * 6.1817746 3.7850116 6.7181163 10 H 6.1817746 2.1414190 * 6.7181163 3.7850116 11 C 2.1027822 * 6.5623847 2.0910092 * 7.7313422 12 C 6.5623847 2.1027822 * 7.7313422 2.0910092 * 13 H 3.0554915 6.7464023 2.4102576 * 8.1055548 14 H 6.7464023 3.0554915 8.1055548 2.4102576 * 15 C 1.0784235 * 7.6807939 1.0796387 * 8.6977790 16 C 7.6807939 1.0784235 * 8.6977790 1.0796387 * 17 H 0.0000000 7.8273390 1.8272402 * 8.6364237 18 H 7.8273390 0.0000000 8.6364237 1.8272402 * 19 H 1.8272402 * 8.6364237 0.0000000 9.7255338 20 H 8.6364237 1.8272402 * 9.7255338 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 77.1 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 86.8 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353500 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.05 , TOTAL = 78.2 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 1.06 , TOTAL = 87.8 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 89.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777762043 -379.777762043 0.002840432 0.001302687 2 1 0 -379.777807287 -0.000045244 0.001176747 0.000305134 3 2 0 -379.777810918 -0.000003631 0.000187574 0.000079668 4 3 0 -379.777811015 -0.000000097 0.000028267 0.000014412 5 4 0 -379.777811020 -0.000000006 0.000005904 0.000002427 6 5 0 -379.777811020 0.000000000 0.000002631 0.000001153 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7778110205 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.49 , TOTAL = 78.7 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 88.3 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.07% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.52 , TOTAL = 79.2 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 88.8 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 89.13% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.19 , TOTAL = 81.4 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 2.27 , TOTAL = 91.1 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 96.61%, TOTAL = 89.32% NSERCH= 16 ENERGY= -379.7778110 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0022039 0.0021054 0.0000000 2 C 6.0 -0.0022039 -0.0021054 0.0000000 3 C 6.0 -0.0009893 0.0014747 0.0000000 4 C 6.0 0.0009893 -0.0014747 0.0000000 5 C 6.0 -0.0015789 -0.0004391 0.0000000 6 C 6.0 0.0015789 0.0004391 0.0000000 7 H 1.0 0.0012970 -0.0014889 0.0000000 8 H 1.0 -0.0012970 0.0014889 0.0000000 9 H 1.0 0.0015546 0.0016069 0.0000000 10 H 1.0 -0.0015546 -0.0016069 0.0000000 11 C 6.0 0.0002707 0.0018049 0.0000000 12 C 6.0 -0.0002707 -0.0018049 0.0000000 13 H 1.0 -0.0004556 -0.0011094 0.0000000 14 H 1.0 0.0004556 0.0011094 0.0000000 15 C 6.0 0.0005652 0.0015333 0.0000000 16 C 6.0 -0.0005652 -0.0015333 0.0000000 17 H 1.0 -0.0004182 -0.0016926 0.0000000 18 H 1.0 0.0004182 0.0016926 0.0000000 19 H 1.0 -0.0012200 0.0005032 0.0000000 20 H 1.0 0.0012200 -0.0005032 0.0000000 MAXIMUM GRADIENT = 0.0022039 RMS GRADIENT = 0.0010992 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001692599 PREDICTED ENERGY CHANGE WAS -0.0001840196 RATIO= 0.920 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.121345 RADIUS OF STEP TAKEN= 0.12135 CURRENT TRUST RADIUS= 0.15331 1NSERCH= 17 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3913519534 -0.2200397376 0.0000000000 C 6.0 0.4900696568 -1.2869321724 0.0000000000 C 6.0 -0.8753990888 -1.0754952339 0.0000000000 H 1.0 0.8766430492 -2.3002101854 0.0000000000 H 1.0 -1.5433953328 -1.9243405405 0.0000000000 C 6.0 -2.8582473547 0.5092913701 0.0000000000 H 1.0 -3.1055960112 1.5662231271 0.0000000000 C 6.0 -3.8331288951 -0.3708091838 0.0000000000 H 1.0 -3.6632670493 -1.4366582674 0.0000000000 H 1.0 -4.8675922579 -0.0586488967 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3913519534 0.2200397376 0.0000000000 C 6.0 1.3913519534 -0.2200397376 0.0000000000 C 6.0 -0.4900696568 1.2869321724 0.0000000000 C 6.0 0.4900696568 -1.2869321724 0.0000000000 C 6.0 0.8753990888 1.0754952339 0.0000000000 C 6.0 -0.8753990888 -1.0754952339 0.0000000000 H 1.0 -0.8766430492 2.3002101854 0.0000000000 H 1.0 0.8766430492 -2.3002101854 0.0000000000 H 1.0 1.5433953328 1.9243405405 0.0000000000 H 1.0 -1.5433953328 -1.9243405405 0.0000000000 C 6.0 2.8582473547 -0.5092913701 0.0000000000 C 6.0 -2.8582473547 0.5092913701 0.0000000000 H 1.0 3.1055960112 -1.5662231271 0.0000000000 H 1.0 -3.1055960112 1.5662231271 0.0000000000 C 6.0 3.8331288951 0.3708091838 0.0000000000 C 6.0 -3.8331288951 -0.3708091838 0.0000000000 H 1.0 3.6632670493 1.4366582674 0.0000000000 H 1.0 -3.6632670493 -1.4366582674 0.0000000000 H 1.0 4.8675922579 0.0586488967 0.0000000000 H 1.0 -4.8675922579 -0.0586488967 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8172879 * 1.3966278 * 2.4105418 * 2 C 2.8172879 * 0.0000000 2.4105418 * 1.3966278 * 3 C 1.3966278 * 2.4105418 * 0.0000000 2.7541697 * 4 C 2.4105418 * 1.3966278 * 2.7541697 * 0.0000000 5 C 2.4228009 * 1.3944957 * 1.3817418 * 2.3936462 * 6 C 1.3944957 * 2.4228009 * 2.3936462 * 1.3817418 * 7 H 2.1429033 * 3.3904957 1.0845143 * 3.8386839 8 H 3.3904957 2.1429033 * 3.8386839 1.0845143 * 9 H 3.3937270 2.1497637 * 2.1310254 * 3.3796105 10 H 2.1497637 * 3.3937270 3.3796105 2.1310254 * 11 C 4.3117303 1.4951417 * 3.7996902 2.4925872 * 12 C 1.4951417 * 4.3117303 2.4925872 * 3.7996902 13 H 4.8387267 2.1796427 * 4.5901315 2.6303957 * 14 H 2.1796427 * 4.8387267 2.6303957 * 4.5901315 15 C 5.2266559 2.5122454 * 4.4191998 3.7315079 16 C 2.5122454 * 5.2266559 3.7315079 4.4191998 17 H 5.1989743 2.8118048 * 4.1560346 4.1817612 18 H 2.8118048 * 5.1989743 4.1817612 4.1560346 19 H 6.2610246 3.4873936 5.4966554 4.5796607 20 H 3.4873936 6.2610246 4.5796607 5.4966554 C C H H 1 C 2.4228009 * 1.3944957 * 2.1429033 * 3.3904957 2 C 1.3944957 * 2.4228009 * 3.3904957 2.1429033 * 3 C 1.3817418 * 2.3936462 * 1.0845143 * 3.8386839 4 C 2.3936462 * 1.3817418 * 3.8386839 1.0845143 * 5 C 0.0000000 2.7734553 * 2.1376572 * 3.3757056 6 C 2.7734553 * 0.0000000 3.3757056 2.1376572 * 7 H 2.1376572 * 3.3757056 0.0000000 4.9231981 8 H 3.3757056 2.1376572 * 4.9231981 0.0000000 9 H 1.0801654 * 3.8535154 2.4490536 * 4.2768432 10 H 3.8535154 1.0801654 * 4.2768432 2.4490536 * 11 C 2.5383530 * 3.7763345 4.6736180 2.6709822 * 12 C 3.7763345 2.5383530 * 2.6709822 * 4.6736180 13 H 3.4572322 4.0111265 5.5504535 2.3466931 * 14 H 4.0111265 3.4572322 2.3466931 * 5.5504535 15 C 3.0405177 4.9256504 5.0896503 3.9843636 16 C 4.9256504 3.0405177 3.9843636 5.0896503 17 H 2.8111646 * 5.1875240 4.6213099 4.6614868 18 H 5.1875240 2.8111646 * 4.6614868 4.6213099 19 H 4.1196581 5.8539075 6.1661038 4.6359348 20 H 5.8539075 4.1196581 4.6359348 6.1661038 H H C C 1 C 3.3937270 2.1497637 * 4.3117303 1.4951417 * 2 C 2.1497637 * 3.3937270 1.4951417 * 4.3117303 3 C 2.1310254 * 3.3796105 3.7996902 2.4925872 * 4 C 3.3796105 2.1310254 * 2.4925872 * 3.7996902 5 C 1.0801654 * 3.8535154 2.5383530 * 3.7763345 6 C 3.8535154 1.0801654 * 3.7763345 2.5383530 * 7 H 2.4490536 * 4.2768432 4.6736180 2.6709822 * 8 H 4.2768432 2.4490536 * 2.6709822 * 4.6736180 9 H 0.0000000 4.9336217 2.7661164 * 4.6235076 10 H 4.9336217 0.0000000 4.6235076 2.7661164 * 11 C 2.7661164 * 4.6235076 0.0000000 5.8065327 12 C 4.6235076 2.7661164 * 5.8065327 0.0000000 13 H 3.8242000 4.6627641 1.0854889 * 6.3146804 14 H 4.6627641 3.8242000 6.3146804 1.0854889 * 15 C 2.7670091 * 5.8459152 1.3133815 * 6.6928091 16 C 5.8459152 2.7670091 * 6.6928091 1.3133815 * 17 H 2.1752448 * 6.1972289 2.1058910 * 6.5871207 18 H 6.1972289 2.1752448 * 6.5871207 2.1058910 * 19 H 3.8119668 6.7106638 2.0880668 * 7.7389713 20 H 6.7106638 3.8119668 7.7389713 2.0880668 * H H C C 1 C 4.8387267 2.1796427 * 5.2266559 2.5122454 * 2 C 2.1796427 * 4.8387267 2.5122454 * 5.2266559 3 C 4.5901315 2.6303957 * 4.4191998 3.7315079 4 C 2.6303957 * 4.5901315 3.7315079 4.4191998 5 C 3.4572322 4.0111265 3.0405177 4.9256504 6 C 4.0111265 3.4572322 4.9256504 3.0405177 7 H 5.5504535 2.3466931 * 5.0896503 3.9843636 8 H 2.3466931 * 5.5504535 3.9843636 5.0896503 9 H 3.8242000 4.6627641 2.7670091 * 5.8459152 10 H 4.6627641 3.8242000 5.8459152 2.7670091 * 11 C 1.0854889 * 6.3146804 1.3133815 * 6.6928091 12 C 6.3146804 1.0854889 * 6.6928091 1.3133815 * 13 H 0.0000000 6.9563730 2.0691540 * 7.0409458 14 H 6.9563730 0.0000000 7.0409458 2.0691540 * 15 C 2.0691540 * 7.0409458 0.0000000 7.7020456 16 C 7.0409458 2.0691540 * 7.7020456 0.0000000 17 H 3.0542255 6.7701030 1.0792995 * 7.7112185 18 H 6.7701030 3.0542255 7.7112185 1.0792995 * 19 H 2.3968396 * 8.1144631 1.0805362 * 8.7113135 20 H 8.1144631 2.3968396 * 8.7113135 1.0805362 * H H H H 1 C 5.1989743 2.8118048 * 6.2610246 3.4873936 2 C 2.8118048 * 5.1989743 3.4873936 6.2610246 3 C 4.1560346 4.1817612 5.4966554 4.5796607 4 C 4.1817612 4.1560346 4.5796607 5.4966554 5 C 2.8111646 * 5.1875240 4.1196581 5.8539075 6 C 5.1875240 2.8111646 * 5.8539075 4.1196581 7 H 4.6213099 4.6614868 6.1661038 4.6359348 8 H 4.6614868 4.6213099 4.6359348 6.1661038 9 H 2.1752448 * 6.1972289 3.8119668 6.7106638 10 H 6.1972289 2.1752448 * 6.7106638 3.8119668 11 C 2.1058910 * 6.5871207 2.0880668 * 7.7389713 12 C 6.5871207 2.1058910 * 7.7389713 2.0880668 * 13 H 3.0542255 6.7701030 2.3968396 * 8.1144631 14 H 6.7701030 3.0542255 8.1144631 2.3968396 * 15 C 1.0792995 * 7.7112185 1.0805362 * 8.7113135 16 C 7.7112185 1.0792995 * 8.7113135 1.0805362 * 17 H 0.0000000 7.8698189 1.8301118 * 8.6609182 18 H 7.8698189 0.0000000 8.6609182 1.8301118 * 19 H 1.8301118 * 8.6609182 0.0000000 9.7358911 20 H 8.6609182 1.8301118 * 9.7358911 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 81.5 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 91.2 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352973 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.04 , TOTAL = 82.5 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 1.05 , TOTAL = 92.2 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 99.19%, TOTAL = 89.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777742148 -379.777742148 0.004945710 0.002408903 2 1 0 -379.777893952 -0.000151804 0.002012426 0.000670435 3 2 0 -379.777905805 -0.000011853 0.000294553 0.000113571 4 3 0 -379.777905956 -0.000000151 0.000060562 0.000028392 5 4 0 -379.777905972 -0.000000016 0.000010370 0.000003179 6 5 0 -379.777905973 -0.000000001 0.000005042 0.000001338 7 6 0 -379.777905973 0.000000000 0.000002261 0.000000515 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779059730 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.57 , TOTAL = 83.1 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.57 , TOTAL = 92.8 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.50% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.53 , TOTAL = 83.6 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 93.3 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.57% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.18 , TOTAL = 85.8 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 2.24 , TOTAL = 95.6 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 97.46%, TOTAL = 89.75% NSERCH= 17 ENERGY= -379.7779060 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001840 -0.0013094 0.0000000 2 C 6.0 -0.0001840 0.0013094 0.0000000 3 C 6.0 0.0015600 -0.0013873 0.0000000 4 C 6.0 -0.0015600 0.0013873 0.0000000 5 C 6.0 0.0017147 0.0011295 0.0000000 6 C 6.0 -0.0017147 -0.0011295 0.0000000 7 H 1.0 -0.0012352 0.0014153 0.0000000 8 H 1.0 0.0012352 -0.0014153 0.0000000 9 H 1.0 -0.0003109 -0.0009716 0.0000000 10 H 1.0 0.0003109 0.0009716 0.0000000 11 C 6.0 -0.0008747 0.0011033 0.0000000 12 C 6.0 0.0008747 -0.0011033 0.0000000 13 H 1.0 0.0004852 -0.0009395 0.0000000 14 H 1.0 -0.0004852 0.0009395 0.0000000 15 C 6.0 0.0002028 0.0010495 0.0000000 16 C 6.0 -0.0002028 -0.0010495 0.0000000 17 H 1.0 -0.0003286 -0.0009871 0.0000000 18 H 1.0 0.0003286 0.0009871 0.0000000 19 H 1.0 -0.0006252 -0.0003468 0.0000000 20 H 1.0 0.0006252 0.0003468 0.0000000 MAXIMUM GRADIENT = 0.0017147 RMS GRADIENT = 0.0008312 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000949525 PREDICTED ENERGY CHANGE WAS -0.0001353935 RATIO= 0.701 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013223 RADIUS OF STEP TAKEN= 0.01322 CURRENT TRUST RADIUS= 0.12135 1NSERCH= 18 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3913573873 -0.2209223663 0.0000000000 C 6.0 0.4910705295 -1.2875760855 0.0000000000 C 6.0 -0.8739405552 -1.0746532284 0.0000000000 H 1.0 0.8739619859 -2.3002698861 0.0000000000 H 1.0 -1.5423920547 -1.9249374464 0.0000000000 C 6.0 -2.8584205362 0.5094169915 0.0000000000 H 1.0 -3.1029365300 1.5660335534 0.0000000000 C 6.0 -3.8332544645 -0.3707596269 0.0000000000 H 1.0 -3.6642751733 -1.4378192719 0.0000000000 H 1.0 -4.8683947369 -0.0594946008 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3913573873 0.2209223663 0.0000000000 C 6.0 1.3913573873 -0.2209223663 0.0000000000 C 6.0 -0.4910705295 1.2875760855 0.0000000000 C 6.0 0.4910705295 -1.2875760855 0.0000000000 C 6.0 0.8739405552 1.0746532284 0.0000000000 C 6.0 -0.8739405552 -1.0746532284 0.0000000000 H 1.0 -0.8739619859 2.3002698861 0.0000000000 H 1.0 0.8739619859 -2.3002698861 0.0000000000 H 1.0 1.5423920547 1.9249374464 0.0000000000 H 1.0 -1.5423920547 -1.9249374464 0.0000000000 C 6.0 2.8584205362 -0.5094169915 0.0000000000 C 6.0 -2.8584205362 0.5094169915 0.0000000000 H 1.0 3.1029365300 -1.5660335534 0.0000000000 H 1.0 -3.1029365300 1.5660335534 0.0000000000 C 6.0 3.8332544645 0.3707596269 0.0000000000 C 6.0 -3.8332544645 -0.3707596269 0.0000000000 H 1.0 3.6642751733 1.4378192719 0.0000000000 H 1.0 -3.6642751733 -1.4378192719 0.0000000000 H 1.0 4.8683947369 0.0594946008 0.0000000000 H 1.0 -4.8683947369 -0.0594946008 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8175749 * 1.3958032 * 2.4122816 * 2 C 2.8175749 * 0.0000000 2.4122816 * 1.3958032 * 3 C 1.3958032 * 2.4122816 * 0.0000000 2.7560859 * 4 C 2.4122816 * 1.3958032 * 2.7560859 * 0.0000000 5 C 2.4208327 * 1.3950757 * 1.3815178 * 2.3930560 * 6 C 1.3950757 * 2.4208327 * 2.3930560 * 1.3815178 * 7 H 2.1427515 * 3.3894074 1.0826609 * 3.8387436 8 H 3.3894074 2.1427515 * 3.8387436 1.0826609 * 9 H 3.3927206 2.1511685 * 2.1310091 * 3.3801657 10 H 2.1511685 * 3.3927206 3.3801657 2.1310091 * 11 C 4.3120770 1.4951600 * 3.8010886 2.4919626 * 12 C 1.4951600 * 4.3120770 2.4919626 * 3.8010886 13 H 4.8365162 2.1768848 * 4.5891148 2.6266676 * 14 H 2.1768848 * 4.8365162 2.6266676 * 4.5891148 15 C 5.2267600 2.5125582 * 4.4204456 3.7309879 16 C 2.5125582 * 5.2267600 3.7309879 4.4204456 17 H 5.2000249 2.8138193 * 4.1580610 4.1829425 18 H 2.8138193 * 5.2000249 4.1829425 4.1580610 19 H 6.2618332 3.4883266 5.4983681 4.5799090 20 H 3.4883266 6.2618332 4.5799090 5.4983681 C C H H 1 C 2.4208327 * 1.3950757 * 2.1427515 * 3.3894074 2 C 1.3950757 * 2.4208327 * 3.3894074 2.1427515 * 3 C 1.3815178 * 2.3930560 * 1.0826609 * 3.8387436 4 C 2.3930560 * 1.3815178 * 3.8387436 1.0826609 * 5 C 0.0000000 2.7703080 * 2.1347832 * 3.3749231 6 C 2.7703080 * 0.0000000 3.3749231 2.1347832 * 7 H 2.1347832 * 3.3749231 0.0000000 4.9214027 8 H 3.3749231 2.1347832 * 4.9214027 0.0000000 9 H 1.0815779 * 3.8517798 2.4453305 * 4.2777536 10 H 3.8517798 1.0815779 * 4.2777536 2.4453305 * 11 C 2.5391808 * 3.7749187 4.6717256 2.6730563 * 12 C 3.7749187 2.5391808 * 2.6730563 * 4.6717256 13 H 3.4556692 4.0071194 5.5465326 2.3467915 * 14 H 4.0071194 3.4556692 2.3467915 * 5.5465326 15 C 3.0418752 4.9241145 5.0873271 3.9864534 16 C 4.9241145 3.0418752 3.9864534 5.0873271 17 H 2.8138687 * 5.1872845 4.6194607 4.6646713 18 H 5.1872845 2.8138687 * 4.6646713 4.6194607 19 H 4.1214332 5.8532646 6.1640680 4.6393945 20 H 5.8532646 4.1214332 4.6393945 6.1640680 H H C C 1 C 3.3927206 2.1511685 * 4.3120770 1.4951600 * 2 C 2.1511685 * 3.3927206 1.4951600 * 4.3120770 3 C 2.1310091 * 3.3801657 3.8010886 2.4919626 * 4 C 3.3801657 2.1310091 * 2.4919626 * 3.8010886 5 C 1.0815779 * 3.8517798 2.5391808 * 3.7749187 6 C 3.8517798 1.0815779 * 3.7749187 2.5391808 * 7 H 2.4453305 * 4.2777536 4.6717256 2.6730563 * 8 H 4.2777536 2.4453305 * 2.6730563 * 4.6717256 9 H 0.0000000 4.9332981 2.7673114 * 4.6228616 10 H 4.9332981 0.0000000 4.6228616 2.7673114 * 11 C 2.7673114 * 4.6228616 0.0000000 5.8069178 12 C 4.6228616 2.7673114 * 5.8069178 0.0000000 13 H 3.8238956 4.6591726 1.0845398 * 6.3123112 14 H 4.6591726 3.8238956 6.3123112 1.0845398 * 15 C 2.7683062 * 5.8453230 1.3133971 * 6.6931114 16 C 5.8453230 2.7683062 * 6.6931114 1.3133971 * 17 H 2.1770788 * 6.1981865 2.1073991 * 6.5884361 18 H 6.1981865 2.1770788 * 6.5884361 2.1073991 * 19 H 3.8134198 6.7108984 2.0889367 * 7.7399034 20 H 6.7108984 3.8134198 7.7399034 2.0889367 * H H C C 1 C 4.8365162 2.1768848 * 5.2267600 2.5125582 * 2 C 2.1768848 * 4.8365162 2.5125582 * 5.2267600 3 C 4.5891148 2.6266676 * 4.4204456 3.7309879 4 C 2.6266676 * 4.5891148 3.7309879 4.4204456 5 C 3.4556692 4.0071194 3.0418752 4.9241145 6 C 4.0071194 3.4556692 4.9241145 3.0418752 7 H 5.5465326 2.3467915 * 5.0873271 3.9864534 8 H 2.3467915 * 5.5465326 3.9864534 5.0873271 9 H 3.8238956 4.6591726 2.7683062 * 5.8453230 10 H 4.6591726 3.8238956 5.8453230 2.7683062 * 11 C 1.0845398 * 6.3123112 1.3133971 * 6.6931114 12 C 6.3123112 1.0845398 * 6.6931114 1.3133971 * 13 H 0.0000000 6.9514534 2.0699111 * 7.0384249 14 H 6.9514534 0.0000000 7.0384249 2.0699111 * 15 C 2.0699111 * 7.0384249 0.0000000 7.7022860 16 C 7.0384249 2.0699111 * 7.7022860 0.0000000 17 H 3.0558522 6.7684262 1.0803566 * 7.7125812 18 H 6.7684262 3.0558522 7.7125812 1.0803566 * 19 H 2.3998301 * 8.1124461 1.0809261 * 8.7122797 20 H 8.1124461 2.3998301 * 8.7122797 1.0809261 * H H H H 1 C 5.2000249 2.8138193 * 6.2618332 3.4883266 2 C 2.8138193 * 5.2000249 3.4883266 6.2618332 3 C 4.1580610 4.1829425 5.4983681 4.5799090 4 C 4.1829425 4.1580610 4.5799090 5.4983681 5 C 2.8138687 * 5.1872845 4.1214332 5.8532646 6 C 5.1872845 2.8138687 * 5.8532646 4.1214332 7 H 4.6194607 4.6646713 6.1640680 4.6393945 8 H 4.6646713 4.6194607 4.6393945 6.1640680 9 H 2.1770788 * 6.1981865 3.8134198 6.7108984 10 H 6.1981865 2.1770788 * 6.7108984 3.8134198 11 C 2.1073991 * 6.5884361 2.0889367 * 7.7399034 12 C 6.5884361 2.1073991 * 7.7399034 2.0889367 * 13 H 3.0558522 6.7684262 2.3998301 * 8.1124461 14 H 6.7684262 3.0558522 8.1124461 2.3998301 * 15 C 1.0803566 * 7.7125812 1.0809261 * 8.7122797 16 C 7.7125812 1.0803566 * 8.7122797 1.0809261 * 17 H 0.0000000 7.8725439 1.8302139 * 8.6630482 18 H 7.8725439 0.0000000 8.6630482 1.8302139 * 19 H 1.8302139 * 8.6630482 0.0000000 9.7375165 20 H 8.6630482 1.8302139 * 9.7375165 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 85.9 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 95.7 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352951 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.06 , TOTAL = 86.9 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 1.07 , TOTAL = 96.7 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 89.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777934785 -379.777934785 0.000600846 0.000313161 2 1 0 -379.777937341 -0.000002556 0.000298199 0.000095179 3 2 0 -379.777937570 -0.000000228 0.000063932 0.000023618 4 3 0 -379.777937583 -0.000000013 0.000010199 0.000005750 5 4 0 -379.777937583 0.000000000 0.000004464 0.000001430 6 5 0 -379.777937583 0.000000000 0.000001567 0.000000315 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779375833 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.49 , TOTAL = 87.4 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 97.2 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.92% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 88.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 97.8 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.97% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.22 , TOTAL = 90.2 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 2.29 , TOTAL = 100.1 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 97.08%, TOTAL = 90.14% NSERCH= 18 ENERGY= -379.7779376 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005181 -0.0000387 0.0000000 2 C 6.0 -0.0005181 0.0000387 0.0000000 3 C 6.0 0.0001472 -0.0001151 0.0000000 4 C 6.0 -0.0001472 0.0001151 0.0000000 5 C 6.0 0.0000543 0.0003090 0.0000000 6 C 6.0 -0.0000543 -0.0003090 0.0000000 7 H 1.0 -0.0002949 -0.0000071 0.0000000 8 H 1.0 0.0002949 0.0000071 0.0000000 9 H 1.0 0.0003726 0.0001136 0.0000000 10 H 1.0 -0.0003726 -0.0001136 0.0000000 11 C 6.0 -0.0003187 0.0002675 0.0000000 12 C 6.0 0.0003187 -0.0002675 0.0000000 13 H 1.0 -0.0001564 -0.0002079 0.0000000 14 H 1.0 0.0001564 0.0002079 0.0000000 15 C 6.0 -0.0001851 0.0002449 0.0000000 16 C 6.0 0.0001851 -0.0002449 0.0000000 17 H 1.0 -0.0002425 -0.0000004 0.0000000 18 H 1.0 0.0002425 0.0000004 0.0000000 19 H 1.0 -0.0002671 -0.0002554 0.0000000 20 H 1.0 0.0002671 0.0002554 0.0000000 MAXIMUM GRADIENT = 0.0005181 RMS GRADIENT = 0.0001977 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000316103 PREDICTED ENERGY CHANGE WAS -0.0000276197 RATIO= 1.144 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005838 RADIUS OF STEP TAKEN= 0.00584 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 19 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3921349206 -0.2212045882 0.0000000000 C 6.0 0.4914230967 -1.2874919233 0.0000000000 C 6.0 -0.8735655667 -1.0739902229 0.0000000000 H 1.0 0.8731871969 -2.3003313613 0.0000000000 H 1.0 -1.5414208482 -1.9247259400 0.0000000000 C 6.0 -2.8589822759 0.5096082965 0.0000000000 H 1.0 -3.1029283885 1.5658877576 0.0000000000 C 6.0 -3.8337696941 -0.3705684777 0.0000000000 H 1.0 -3.6650087630 -1.4376901468 0.0000000000 H 1.0 -4.8689331047 -0.0600080029 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3921349206 0.2212045882 0.0000000000 C 6.0 1.3921349206 -0.2212045882 0.0000000000 C 6.0 -0.4914230967 1.2874919233 0.0000000000 C 6.0 0.4914230967 -1.2874919233 0.0000000000 C 6.0 0.8735655667 1.0739902229 0.0000000000 C 6.0 -0.8735655667 -1.0739902229 0.0000000000 H 1.0 -0.8731871969 2.3003313613 0.0000000000 H 1.0 0.8731871969 -2.3003313613 0.0000000000 H 1.0 1.5414208482 1.9247259400 0.0000000000 H 1.0 -1.5414208482 -1.9247259400 0.0000000000 C 6.0 2.8589822759 -0.5096082965 0.0000000000 C 6.0 -2.8589822759 0.5096082965 0.0000000000 H 1.0 3.1029283885 -1.5658877576 0.0000000000 H 1.0 -3.1029283885 1.5658877576 0.0000000000 C 6.0 3.8337696941 0.3705684777 0.0000000000 C 6.0 -3.8337696941 -0.3705684777 0.0000000000 H 1.0 3.6650087630 1.4376901468 0.0000000000 H 1.0 -3.6650087630 -1.4376901468 0.0000000000 H 1.0 4.8689331047 0.0600080029 0.0000000000 H 1.0 -4.8689331047 -0.0600080029 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8191993 * 1.3957974 * 2.4132874 * 2 C 2.8191993 * 0.0000000 2.4132874 * 1.3957974 * 3 C 1.3957974 * 2.4132874 * 0.0000000 2.7561800 * 4 C 2.4132874 * 1.3957974 * 2.7561800 * 0.0000000 5 C 2.4208763 * 1.3951501 * 1.3815850 * 2.3922021 * 6 C 1.3951501 * 2.4208763 * 2.3922021 * 1.3815850 * 7 H 2.1429127 * 3.3896649 1.0823990 * 3.8385723 8 H 3.3896649 2.1429127 * 3.8385723 1.0823990 * 9 H 3.3923052 2.1511169 * 2.1303806 * 3.3794732 10 H 2.1511169 * 3.3923052 3.3794732 2.1303806 * 11 C 4.3134771 1.4949307 * 3.8019449 2.4920753 * 12 C 1.4949307 * 4.3134771 2.4920753 * 3.8019449 13 H 4.8372816 2.1760026 * 4.5892416 2.6263024 * 14 H 2.1760026 * 4.8372816 2.6263024 * 4.5892416 15 C 5.2280387 2.5123248 * 4.4213167 3.7310113 16 C 2.5123248 * 5.2280387 3.7310113 4.4213167 17 H 5.2013978 2.8138741 * 4.1591448 4.1830926 18 H 2.8138741 * 5.2013978 4.1830926 4.1591448 19 H 6.2631428 3.4881523 5.4991031 4.5802129 20 H 3.4881523 6.2631428 4.5802129 5.4991031 C C H H 1 C 2.4208763 * 1.3951501 * 2.1429127 * 3.3896649 2 C 1.3951501 * 2.4208763 * 3.3896649 2.1429127 * 3 C 1.3815850 * 2.3922021 * 1.0823990 * 3.8385723 4 C 2.3922021 * 1.3815850 * 3.8385723 1.0823990 * 5 C 0.0000000 2.7688061 * 2.1342581 * 3.3743216 6 C 2.7688061 * 0.0000000 3.3743216 2.1342581 * 7 H 2.1342581 * 3.3743216 0.0000000 4.9209675 8 H 3.3743216 2.1342581 * 4.9209675 0.0000000 9 H 1.0815646 * 3.8502543 2.4436472 * 4.2775747 10 H 3.8502543 1.0815646 * 4.2775747 2.4436472 * 11 C 2.5396188 * 3.7749755 4.6717074 2.6739617 * 12 C 3.7749755 2.5396188 * 2.6739617 * 4.6717074 13 H 3.4552879 4.0068026 5.5459125 2.3475845 * 14 H 4.0068026 3.4552879 2.3475845 * 5.5459125 15 C 3.0426322 4.9239979 5.0871827 3.9873242 16 C 4.9239979 3.0426322 3.9873242 5.0871827 17 H 2.8150369 * 5.1872146 4.6194559 4.6655195 18 H 5.1872146 2.8150369 * 4.6655195 4.6194559 19 H 4.1220288 5.8533958 6.1636835 4.6408175 20 H 5.8533958 4.1220288 4.6408175 6.1636835 H H C C 1 C 3.3923052 2.1511169 * 4.3134771 1.4949307 * 2 C 2.1511169 * 3.3923052 1.4949307 * 4.3134771 3 C 2.1303806 * 3.3794732 3.8019449 2.4920753 * 4 C 3.3794732 2.1303806 * 2.4920753 * 3.8019449 5 C 1.0815646 * 3.8502543 2.5396188 * 3.7749755 6 C 3.8502543 1.0815646 * 3.7749755 2.5396188 * 7 H 2.4436472 * 4.2775747 4.6717074 2.6739617 * 8 H 4.2775747 2.4436472 * 2.6739617 * 4.6717074 9 H 0.0000000 4.9317535 2.7680230 * 4.6223485 10 H 4.9317535 0.0000000 4.6223485 2.7680230 * 11 C 2.7680230 * 4.6223485 0.0000000 5.8080910 12 C 4.6223485 2.7680230 * 5.8080910 0.0000000 13 H 3.8239626 4.6581911 1.0840830 * 6.3128490 14 H 4.6581911 3.8239626 6.3128490 1.0840830 * 15 C 2.7695250 * 5.8447455 1.3133627 * 6.6941961 16 C 5.8447455 2.7695250 * 6.6941961 1.3133627 * 17 H 2.1787220 * 6.1978021 2.1075222 * 6.5896734 18 H 6.1978021 2.1787220 * 6.5896734 2.1075222 * 19 H 3.8143821 6.7105742 2.0891063 * 7.7409829 20 H 6.7105742 3.8143821 7.7409829 2.0891063 * H H C C 1 C 4.8372816 2.1760026 * 5.2280387 2.5123248 * 2 C 2.1760026 * 4.8372816 2.5123248 * 5.2280387 3 C 4.5892416 2.6263024 * 4.4213167 3.7310113 4 C 2.6263024 * 4.5892416 3.7310113 4.4213167 5 C 3.4552879 4.0068026 3.0426322 4.9239979 6 C 4.0068026 3.4552879 4.9239979 3.0426322 7 H 5.5459125 2.3475845 * 5.0871827 3.9873242 8 H 2.3475845 * 5.5459125 3.9873242 5.0871827 9 H 3.8239626 4.6581911 2.7695250 * 5.8447455 10 H 4.6581911 3.8239626 5.8447455 2.7695250 * 11 C 1.0840830 * 6.3128490 1.3133627 * 6.6941961 12 C 6.3128490 1.0840830 * 6.6941961 1.3133627 * 13 H 0.0000000 6.9513075 2.0697806 * 7.0389323 14 H 6.9513075 0.0000000 7.0389323 2.0697806 * 15 C 2.0697806 * 7.0389323 0.0000000 7.7032749 16 C 7.0389323 2.0697806 * 7.7032749 0.0000000 17 H 3.0557183 6.7691512 1.0803837 * 7.7137201 18 H 6.7691512 3.0557183 7.7137201 1.0803837 * 19 H 2.4004811 * 8.1128447 1.0807456 * 8.7133479 20 H 8.1128447 2.4004811 * 8.7133479 1.0807456 * H H H H 1 C 5.2013978 2.8138741 * 6.2631428 3.4881523 2 C 2.8138741 * 5.2013978 3.4881523 6.2631428 3 C 4.1591448 4.1830926 5.4991031 4.5802129 4 C 4.1830926 4.1591448 4.5802129 5.4991031 5 C 2.8150369 * 5.1872146 4.1220288 5.8533958 6 C 5.1872146 2.8150369 * 5.8533958 4.1220288 7 H 4.6194559 4.6655195 6.1636835 4.6408175 8 H 4.6655195 4.6194559 4.6408175 6.1636835 9 H 2.1787220 * 6.1978021 3.8143821 6.7105742 10 H 6.1978021 2.1787220 * 6.7105742 3.8143821 11 C 2.1075222 * 6.5896734 2.0891063 * 7.7409829 12 C 6.5896734 2.1075222 * 7.7409829 2.0891063 * 13 H 3.0557183 6.7691512 2.4004811 * 8.1128447 14 H 6.7691512 3.0557183 8.1128447 2.4004811 * 15 C 1.0803837 * 7.7137201 1.0807456 * 8.7133479 16 C 7.7137201 1.0803837 * 8.7133479 1.0807456 * 17 H 0.0000000 7.8738154 1.8296016 * 8.6643675 18 H 7.8738154 0.0000000 8.6643675 1.8296016 * 19 H 1.8296016 * 8.6643675 0.0000000 9.7386058 20 H 8.6643675 1.8296016 * 9.7386058 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 90.3 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 100.2 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 91.04%, TOTAL = 90.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352914 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.09 , TOTAL = 91.4 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 1.12 , TOTAL = 101.3 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 97.46%, TOTAL = 90.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777942880 -379.777942880 0.000312387 0.000141324 2 1 0 -379.777943439 -0.000000559 0.000135250 0.000035712 3 2 0 -379.777943487 -0.000000048 0.000037905 0.000010226 4 3 0 -379.777943488 -0.000000001 0.000005852 0.000004213 5 4 0 -379.777943488 0.000000000 0.000001845 0.000000627 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779434884 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.42 , TOTAL = 91.8 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 101.8 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 89.49%, TOTAL = 90.21% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.53 , TOTAL = 92.3 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.58 , TOTAL = 102.3 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 91.51%, TOTAL = 90.22% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.31 , TOTAL = 94.6 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 2.48 , TOTAL = 104.8 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 93.28%, TOTAL = 90.29% NSERCH= 19 ENERGY= -379.7779435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000163 0.0000856 0.0000000 2 C 6.0 0.0000163 -0.0000856 0.0000000 3 C 6.0 -0.0000377 0.0001570 0.0000000 4 C 6.0 0.0000377 -0.0001570 0.0000000 5 C 6.0 -0.0001446 0.0000728 0.0000000 6 C 6.0 0.0001446 -0.0000728 0.0000000 7 H 1.0 -0.0001555 -0.0002124 0.0000000 8 H 1.0 0.0001555 0.0002124 0.0000000 9 H 1.0 0.0002963 0.0001177 0.0000000 10 H 1.0 -0.0002963 -0.0001177 0.0000000 11 C 6.0 -0.0002613 -0.0000818 0.0000000 12 C 6.0 0.0002613 0.0000818 0.0000000 13 H 1.0 -0.0003198 0.0001816 0.0000000 14 H 1.0 0.0003198 -0.0001816 0.0000000 15 C 6.0 -0.0001393 0.0000507 0.0000000 16 C 6.0 0.0001393 -0.0000507 0.0000000 17 H 1.0 -0.0001527 0.0000222 0.0000000 18 H 1.0 0.0001527 -0.0000222 0.0000000 19 H 1.0 -0.0004073 -0.0001019 0.0000000 20 H 1.0 0.0004073 0.0001019 0.0000000 MAXIMUM GRADIENT = 0.0004073 RMS GRADIENT = 0.0001487 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000059051 PREDICTED ENERGY CHANGE WAS -0.0000040633 RATIO= 1.453 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010889 RADIUS OF STEP TAKEN= 0.01089 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 20 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3929980639 -0.2212632912 0.0000000000 C 6.0 0.4919781200 -1.2871769677 0.0000000000 C 6.0 -0.8729872751 -1.0733264488 0.0000000000 H 1.0 0.8726257460 -2.3002778650 0.0000000000 H 1.0 -1.5395980983 -1.9246827894 0.0000000000 C 6.0 -2.8601630733 0.5097853377 0.0000000000 H 1.0 -3.1038843908 1.5659997861 0.0000000000 C 6.0 -3.8351378962 -0.3701802112 0.0000000000 H 1.0 -3.6668232258 -1.4376287238 0.0000000000 H 1.0 -4.8707632574 -0.0601060484 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3929980639 0.2212632912 0.0000000000 C 6.0 1.3929980639 -0.2212632912 0.0000000000 C 6.0 -0.4919781200 1.2871769677 0.0000000000 C 6.0 0.4919781200 -1.2871769677 0.0000000000 C 6.0 0.8729872751 1.0733264488 0.0000000000 C 6.0 -0.8729872751 -1.0733264488 0.0000000000 H 1.0 -0.8726257460 2.3002778650 0.0000000000 H 1.0 0.8726257460 -2.3002778650 0.0000000000 H 1.0 1.5395980983 1.9246827894 0.0000000000 H 1.0 -1.5395980983 -1.9246827894 0.0000000000 C 6.0 2.8601630733 -0.5097853377 0.0000000000 C 6.0 -2.8601630733 0.5097853377 0.0000000000 H 1.0 3.1038843908 -1.5659997861 0.0000000000 H 1.0 -3.1038843908 1.5659997861 0.0000000000 C 6.0 3.8351378962 0.3701802112 0.0000000000 C 6.0 -3.8351378962 -0.3701802112 0.0000000000 H 1.0 3.6668232258 1.4376287238 0.0000000000 H 1.0 -3.6668232258 -1.4376287238 0.0000000000 H 1.0 4.8707632574 0.0601060484 0.0000000000 H 1.0 -4.8707632574 -0.0601060484 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8209226 * 1.3957109 * 2.4142343 * 2 C 2.8209226 * 0.0000000 2.4142343 * 1.3957109 * 3 C 1.3957109 * 2.4142343 * 0.0000000 2.7559877 * 4 C 2.4142343 * 1.3957109 * 2.7559877 * 0.0000000 5 C 2.4208885 * 1.3951250 * 1.3816159 * 2.3910551 * 6 C 1.3951250 * 2.4208885 * 2.3910551 * 1.3816159 * 7 H 2.1431493 * 3.3898704 1.0822505 * 3.8382256 8 H 3.3898704 2.1431493 * 3.8382256 1.0822505 * 9 H 3.3914242 2.1509477 * 2.1292524 * 3.3783947 10 H 2.1509477 * 3.3914242 3.3783947 2.1292524 * 11 C 4.3155315 1.4952652 * 3.8034095 2.4925163 * 12 C 1.4952652 * 4.3155315 2.4925163 * 3.8034095 13 H 4.8390351 2.1761085 * 4.5902990 2.6267464 * 14 H 2.1761085 * 4.8390351 2.6267464 * 4.5902990 15 C 5.2302564 2.5127380 * 4.4232133 3.7314274 16 C 2.5127380 * 5.2302564 3.7314274 4.4232133 17 H 5.2039731 2.8146409 * 4.1615219 4.1838030 18 H 2.8146409 * 5.2039731 4.1838030 4.1615219 19 H 6.2658341 3.4891288 5.5013360 4.5813678 20 H 3.4891288 6.2658341 4.5813678 5.5013360 C C H H 1 C 2.4208885 * 1.3951250 * 2.1431493 * 3.3898704 2 C 1.3951250 * 2.4208885 * 3.3898704 2.1431493 * 3 C 1.3816159 * 2.3910551 * 1.0822505 * 3.8382256 4 C 2.3910551 * 1.3816159 * 3.8382256 1.0822505 * 5 C 0.0000000 2.7670464 * 2.1336763 * 3.3736043 6 C 2.7670464 * 0.0000000 3.3736043 2.1336763 * 7 H 2.1336763 * 3.3736043 0.0000000 4.9204691 8 H 3.3736043 2.1336763 * 4.9204691 0.0000000 9 H 1.0812852 * 3.8481980 2.4412897 * 4.2772824 10 H 3.8481980 1.0812852 * 4.2772824 2.4412897 * 11 C 2.5406910 * 3.7754457 4.6722765 2.6751015 * 12 C 3.7754457 2.5406910 * 2.6751015 * 4.6722765 13 H 3.4558566 4.0072728 5.5462362 2.3489741 * 14 H 4.0072728 3.4558566 2.3489741 * 5.5462362 15 C 3.0444623 4.9244445 5.0880562 3.9884614 16 C 4.9244445 3.0444623 3.9884614 5.0880562 17 H 2.8174874 * 5.1879452 4.6206883 4.6668496 18 H 5.1879452 2.8174874 * 4.6668496 4.6206883 19 H 4.1241761 5.8545144 6.1648104 4.6428995 20 H 5.8545144 4.1241761 4.6428995 6.1648104 H H C C 1 C 3.3914242 2.1509477 * 4.3155315 1.4952652 * 2 C 2.1509477 * 3.3914242 1.4952652 * 4.3155315 3 C 2.1292524 * 3.3783947 3.8034095 2.4925163 * 4 C 3.3783947 2.1292524 * 2.4925163 * 3.8034095 5 C 1.0812852 * 3.8481980 2.5406910 * 3.7754457 6 C 3.8481980 1.0812852 * 3.7754457 2.5406910 * 7 H 2.4412897 * 4.2772824 4.6722765 2.6751015 * 8 H 4.2772824 2.4412897 * 2.6751015 * 4.6722765 9 H 0.0000000 4.9294081 2.7695716 * 4.6216700 10 H 4.9294081 0.0000000 4.6216700 2.7695716 * 11 C 2.7695716 * 4.6216700 0.0000000 5.8104781 12 C 4.6216700 2.7695716 * 5.8104781 0.0000000 13 H 3.8251610 4.6573150 1.0839691 * 6.3149621 14 H 4.6573150 3.8251610 6.3149621 1.0839691 * 15 C 2.7723602 * 5.8441580 1.3133603 * 6.6967563 16 C 5.8441580 2.7723602 * 6.6967563 1.3133603 * 17 H 2.1822714 * 6.1977384 2.1078715 * 6.5926052 18 H 6.1977384 2.1822714 * 6.5926052 2.1078715 * 19 H 3.8175002 6.7105975 2.0898060 * 7.7439934 20 H 6.7105975 3.8175002 7.7439934 2.0898060 * H H C C 1 C 4.8390351 2.1761085 * 5.2302564 2.5127380 * 2 C 2.1761085 * 4.8390351 2.5127380 * 5.2302564 3 C 4.5902990 2.6267464 * 4.4232133 3.7314274 4 C 2.6267464 * 4.5902990 3.7314274 4.4232133 5 C 3.4558566 4.0072728 3.0444623 4.9244445 6 C 4.0072728 3.4558566 4.9244445 3.0444623 7 H 5.5462362 2.3489741 * 5.0880562 3.9884614 8 H 2.3489741 * 5.5462362 3.9884614 5.0880562 9 H 3.8251610 4.6573150 2.7723602 * 5.8441580 10 H 4.6573150 3.8251610 5.8441580 2.7723602 * 11 C 1.0839691 * 6.3149621 1.3133603 * 6.6967563 12 C 6.3149621 1.0839691 * 6.6967563 1.3133603 * 13 H 0.0000000 6.9531155 2.0696678 * 7.0413077 14 H 6.9531155 0.0000000 7.0413077 2.0696678 * 15 C 2.0696678 * 7.0413077 0.0000000 7.7059240 16 C 7.0413077 2.0696678 * 7.7059240 0.0000000 17 H 3.0559261 6.7719245 1.0806369 * 7.7167087 18 H 6.7719245 3.0559261 7.7167087 1.0806369 * 19 H 2.4012666 * 8.1155851 1.0810485 * 8.7165280 20 H 8.1155851 2.4012666 * 8.7165280 1.0810485 * H H H H 1 C 5.2039731 2.8146409 * 6.2658341 3.4891288 2 C 2.8146409 * 5.2039731 3.4891288 6.2658341 3 C 4.1615219 4.1838030 5.5013360 4.5813678 4 C 4.1838030 4.1615219 4.5813678 5.5013360 5 C 2.8174874 * 5.1879452 4.1241761 5.8545144 6 C 5.1879452 2.8174874 * 5.8545144 4.1241761 7 H 4.6206883 4.6668496 6.1648104 4.6428995 8 H 4.6668496 4.6206883 4.6428995 6.1648104 9 H 2.1822714 * 6.1977384 3.8175002 6.7105975 10 H 6.1977384 2.1822714 * 6.7105975 3.8175002 11 C 2.1078715 * 6.5926052 2.0898060 * 7.7439934 12 C 6.5926052 2.1078715 * 7.7439934 2.0898060 * 13 H 3.0559261 6.7719245 2.4012666 * 8.1155851 14 H 6.7719245 3.0559261 8.1155851 2.4012666 * 15 C 1.0806369 * 7.7167087 1.0810485 * 8.7165280 16 C 7.7167087 1.0806369 * 8.7165280 1.0810485 * 17 H 0.0000000 7.8771490 1.8294918 * 8.6679636 18 H 7.8771490 0.0000000 8.6679636 1.8294918 * 19 H 1.8294918 * 8.6679636 0.0000000 9.7422682 20 H 8.6679636 1.8294918 * 9.7422682 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 94.7 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 104.9 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.30% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352811 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.15 , TOTAL = 95.9 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 1.37 , TOTAL = 106.3 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 84.06%, TOTAL = 90.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777948844 -379.777948844 0.000311367 0.000145026 2 1 0 -379.777949628 -0.000000784 0.000133047 0.000040498 3 2 0 -379.777949696 -0.000000069 0.000034222 0.000009227 4 3 0 -379.777949698 -0.000000001 0.000005521 0.000003219 5 4 0 -379.777949698 0.000000000 0.000002811 0.000000693 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779496978 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.43 , TOTAL = 96.3 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 106.8 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 91.62%, TOTAL = 90.23% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.56 , TOTAL = 96.9 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 107.3 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.28% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.28 , TOTAL = 99.2 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 2.35 , TOTAL = 109.7 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 97.16%, TOTAL = 90.43% NSERCH= 20 ENERGY= -379.7779497 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000970 0.0000553 0.0000000 2 C 6.0 0.0000970 -0.0000553 0.0000000 3 C 6.0 -0.0001613 0.0002489 0.0000000 4 C 6.0 0.0001613 -0.0002489 0.0000000 5 C 6.0 -0.0002594 -0.0001130 0.0000000 6 C 6.0 0.0002594 0.0001130 0.0000000 7 H 1.0 -0.0000425 -0.0003152 0.0000000 8 H 1.0 0.0000425 0.0003152 0.0000000 9 H 1.0 0.0000141 -0.0000457 0.0000000 10 H 1.0 -0.0000141 0.0000457 0.0000000 11 C 6.0 -0.0000256 -0.0002651 0.0000000 12 C 6.0 0.0000256 0.0002651 0.0000000 13 H 1.0 -0.0003237 0.0002918 0.0000000 14 H 1.0 0.0003237 -0.0002918 0.0000000 15 C 6.0 -0.0003764 -0.0002533 0.0000000 16 C 6.0 0.0003764 0.0002533 0.0000000 17 H 1.0 -0.0000840 0.0002328 0.0000000 18 H 1.0 0.0000840 -0.0002328 0.0000000 19 H 1.0 -0.0001125 -0.0000537 0.0000000 20 H 1.0 0.0001125 0.0000537 0.0000000 MAXIMUM GRADIENT = 0.0003764 RMS GRADIENT = 0.0001661 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000062093 PREDICTED ENERGY CHANGE WAS -0.0000046478 RATIO= 1.336 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008787 RADIUS OF STEP TAKEN= 0.00879 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 21 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3937503182 -0.2213771497 0.0000000000 C 6.0 0.4921852858 -1.2869384465 0.0000000000 C 6.0 -0.8729701391 -1.0729470248 0.0000000000 H 1.0 0.8721879198 -2.3004953965 0.0000000000 H 1.0 -1.5387350097 -1.9248228533 0.0000000000 C 6.0 -2.8613102336 0.5098966967 0.0000000000 H 1.0 -3.1054569910 1.5661779949 0.0000000000 C 6.0 -3.8364283984 -0.3699933938 0.0000000000 H 1.0 -3.6679340419 -1.4372614549 0.0000000000 H 1.0 -4.8721818944 -0.0603705612 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3937503182 0.2213771497 0.0000000000 C 6.0 1.3937503182 -0.2213771497 0.0000000000 C 6.0 -0.4921852858 1.2869384465 0.0000000000 C 6.0 0.4921852858 -1.2869384465 0.0000000000 C 6.0 0.8729701391 1.0729470248 0.0000000000 C 6.0 -0.8729701391 -1.0729470248 0.0000000000 H 1.0 -0.8721879198 2.3004953965 0.0000000000 H 1.0 0.8721879198 -2.3004953965 0.0000000000 H 1.0 1.5387350097 1.9248228533 0.0000000000 H 1.0 -1.5387350097 -1.9248228533 0.0000000000 C 6.0 2.8613102336 -0.5098966967 0.0000000000 C 6.0 -2.8613102336 0.5098966967 0.0000000000 H 1.0 3.1054569910 -1.5661779949 0.0000000000 H 1.0 -3.1054569910 1.5661779949 0.0000000000 C 6.0 3.8364283984 0.3699933938 0.0000000000 C 6.0 -3.8364283984 -0.3699933938 0.0000000000 H 1.0 3.6679340419 1.4372614549 0.0000000000 H 1.0 -3.6679340419 -1.4372614549 0.0000000000 H 1.0 4.8721818944 0.0603705612 0.0000000000 H 1.0 -4.8721818944 -0.0603705612 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8224442 * 1.3957938 * 2.4149056 * 2 C 2.8224442 * 0.0000000 2.4149056 * 1.3957938 * 3 C 1.3957938 * 2.4149056 * 0.0000000 2.7556901 * 4 C 2.4149056 * 1.3957938 * 2.7556901 * 0.0000000 5 C 2.4214031 * 1.3951656 * 1.3818255 * 2.3904093 * 6 C 1.3951656 * 2.4214031 * 2.3904093 * 1.3818255 * 7 H 2.1435391 * 3.3903270 1.0824508 * 3.8381240 8 H 3.3903270 2.1435391 * 3.8381240 1.0824508 * 9 H 3.3913415 2.1510916 * 2.1287399 * 3.3779694 10 H 2.1510916 * 3.3913415 3.3779694 2.1287399 * 11 C 4.3174416 1.4956522 * 3.8045432 2.4933004 * 12 C 1.4956522 * 4.3174416 2.4933004 * 3.8045432 13 H 4.8413035 2.1767933 * 4.5916558 2.6281483 * 14 H 2.1767933 * 4.8413035 2.6281483 * 4.5916558 15 C 5.2322898 2.5132440 * 4.4246677 3.7322091 16 C 2.5132440 * 5.2322898 3.7322091 4.4246677 17 H 5.2056722 2.8147813 * 4.1628344 4.1840943 18 H 2.8147813 * 5.2056722 4.1840943 4.1628344 19 H 6.2680004 3.4898235 5.5028087 4.5825333 20 H 3.4898235 6.2680004 4.5825333 5.5028087 C C H H 1 C 2.4214031 * 1.3951656 * 2.1435391 * 3.3903270 2 C 1.3951656 * 2.4214031 * 3.3903270 2.1435391 * 3 C 1.3818255 * 2.3904093 * 1.0824508 * 3.8381240 4 C 2.3904093 * 1.3818255 * 3.8381240 1.0824508 * 5 C 0.0000000 2.7664361 * 2.1336475 * 3.3734425 6 C 2.7664361 * 0.0000000 3.3734425 2.1336475 * 7 H 2.1336475 * 3.3734425 0.0000000 4.9205653 8 H 3.3734425 2.1336475 * 4.9205653 0.0000000 9 H 1.0811731 * 3.8474597 2.4400162 * 4.2775693 10 H 3.8474597 1.0811731 * 4.2775693 2.4400162 * 11 C 2.5414347 * 3.7764898 4.6730410 2.6763504 * 12 C 3.7764898 2.5414347 * 2.6763504 * 4.6730410 13 H 3.4567294 4.0088850 5.5473257 2.3508962 * 14 H 4.0088850 3.4567294 2.3508962 * 5.5473257 15 C 3.0456902 4.9254961 5.0889985 3.9897659 16 C 4.9254961 3.0456902 3.9897659 5.0889985 17 H 2.8186075 * 5.1885410 4.6214587 4.6676571 18 H 5.1885410 2.8186075 * 4.6676571 4.6214587 19 H 4.1254098 5.8558672 6.1657071 4.6447433 20 H 5.8558672 4.1254098 4.6447433 6.1657071 H H C C 1 C 3.3913415 2.1510916 * 4.3174416 1.4956522 * 2 C 2.1510916 * 3.3913415 1.4956522 * 4.3174416 3 C 2.1287399 * 3.3779694 3.8045432 2.4933004 * 4 C 3.3779694 2.1287399 * 2.4933004 * 3.8045432 5 C 1.0811731 * 3.8474597 2.5414347 * 3.7764898 6 C 3.8474597 1.0811731 * 3.7764898 2.5414347 * 7 H 2.4400162 * 4.2775693 4.6730410 2.6763504 * 8 H 4.2775693 2.4400162 * 2.6763504 * 4.6730410 9 H 0.0000000 4.9285489 2.7707516 * 4.6219492 10 H 4.9285489 0.0000000 4.6219492 2.7707516 * 11 C 2.7707516 * 4.6219492 0.0000000 5.8127759 12 C 4.6219492 2.7707516 * 5.8127759 0.0000000 13 H 3.8264481 4.6580195 1.0841300 * 6.3176259 14 H 4.6580195 3.8264481 6.3176259 1.0841300 * 15 C 2.7743269 * 5.8445328 1.3134162 * 6.6991996 16 C 5.8445328 2.7743269 * 6.6991996 1.3134162 * 17 H 2.1843087 * 6.1978233 2.1076211 * 6.5947734 18 H 6.1978233 2.1843087 * 6.5947734 2.1076211 * 19 H 3.8194306 6.7112479 2.0901697 * 7.7465460 20 H 6.7112479 3.8194306 7.7465460 2.0901697 * H H C C 1 C 4.8413035 2.1767933 * 5.2322898 2.5132440 * 2 C 2.1767933 * 4.8413035 2.5132440 * 5.2322898 3 C 4.5916558 2.6281483 * 4.4246677 3.7322091 4 C 2.6281483 * 4.5916558 3.7322091 4.4246677 5 C 3.4567294 4.0088850 3.0456902 4.9254961 6 C 4.0088850 3.4567294 4.9254961 3.0456902 7 H 5.5473257 2.3508962 * 5.0889985 3.9897659 8 H 2.3508962 * 5.5473257 3.9897659 5.0889985 9 H 3.8264481 4.6580195 2.7743269 * 5.8445328 10 H 4.6580195 3.8264481 5.8445328 2.7743269 * 11 C 1.0841300 * 6.3176259 1.3134162 * 6.6991996 12 C 6.3176259 1.0841300 * 6.6991996 1.3134162 * 13 H 0.0000000 6.9560841 2.0695601 * 7.0441912 14 H 6.9560841 0.0000000 7.0441912 2.0695601 * 15 C 2.0695601 * 7.0441912 0.0000000 7.7084572 16 C 7.0441912 2.0695601 * 7.7084572 0.0000000 17 H 3.0556552 6.7746177 1.0804867 * 7.7189135 18 H 6.7746177 3.0556552 7.7189135 1.0804867 * 19 H 2.4014531 * 8.1185084 1.0810419 * 8.7192377 20 H 8.1185084 2.4014531 * 8.7192377 1.0810419 * H H H H 1 C 5.2056722 2.8147813 * 6.2680004 3.4898235 2 C 2.8147813 * 5.2056722 3.4898235 6.2680004 3 C 4.1628344 4.1840943 5.5028087 4.5825333 4 C 4.1840943 4.1628344 4.5825333 5.5028087 5 C 2.8186075 * 5.1885410 4.1254098 5.8558672 6 C 5.1885410 2.8186075 * 5.8558672 4.1254098 7 H 4.6214587 4.6676571 6.1657071 4.6447433 8 H 4.6676571 4.6214587 4.6447433 6.1657071 9 H 2.1843087 * 6.1978233 3.8194306 6.7112479 10 H 6.1978233 2.1843087 * 6.7112479 3.8194306 11 C 2.1076211 * 6.5947734 2.0901697 * 7.7465460 12 C 6.5947734 2.1076211 * 7.7465460 2.0901697 * 13 H 3.0556552 6.7746177 2.4014531 * 8.1185084 14 H 6.7746177 3.0556552 8.1185084 2.4014531 * 15 C 1.0804867 * 7.7189135 1.0810419 * 8.7192377 16 C 7.7189135 1.0804867 * 8.7192377 1.0810419 * 17 H 0.0000000 7.8789493 1.8292188 * 8.6704372 18 H 7.8789493 0.0000000 8.6704372 1.8292188 * 19 H 1.8292188 * 8.6704372 0.0000000 9.7451118 20 H 8.6704372 1.8292188 * 9.7451118 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 99.3 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 109.8 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352699 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.13 , TOTAL = 100.4 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 1.23 , TOTAL = 111.0 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 92.00%, TOTAL = 90.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777952758 -379.777952758 0.000217315 0.000104221 2 1 0 -379.777953128 -0.000000369 0.000093896 0.000026136 3 2 0 -379.777953160 -0.000000033 0.000022463 0.000008078 4 3 0 -379.777953161 -0.000000001 0.000007402 0.000003014 5 4 0 -379.777953162 0.000000000 0.000001017 0.000000437 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779531616 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.41 , TOTAL = 100.8 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.44 , TOTAL = 111.4 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 93.32%, TOTAL = 90.46% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.53 , TOTAL = 101.3 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.53 , TOTAL = 112.0 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.51% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.19 , TOTAL = 103.5 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 2.27 , TOTAL = 114.2 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 96.61%, TOTAL = 90.63% NSERCH= 21 ENERGY= -379.7779532 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001714 0.0000161 0.0000000 2 C 6.0 0.0001714 -0.0000161 0.0000000 3 C 6.0 -0.0001835 0.0001143 0.0000000 4 C 6.0 0.0001835 -0.0001143 0.0000000 5 C 6.0 -0.0001057 -0.0001905 0.0000000 6 C 6.0 0.0001057 0.0001905 0.0000000 7 H 1.0 -0.0000691 -0.0001381 0.0000000 8 H 1.0 0.0000691 0.0001381 0.0000000 9 H 1.0 -0.0001319 -0.0000948 0.0000000 10 H 1.0 0.0001319 0.0000948 0.0000000 11 C 6.0 0.0000579 -0.0001813 0.0000000 12 C 6.0 -0.0000579 0.0001813 0.0000000 13 H 1.0 -0.0002027 0.0001814 0.0000000 14 H 1.0 0.0002027 -0.0001814 0.0000000 15 C 6.0 -0.0002244 -0.0002075 0.0000000 16 C 6.0 0.0002244 0.0002075 0.0000000 17 H 1.0 -0.0000579 0.0000727 0.0000000 18 H 1.0 0.0000579 -0.0000727 0.0000000 19 H 1.0 -0.0000921 0.0000146 0.0000000 20 H 1.0 0.0000921 -0.0000146 0.0000000 MAXIMUM GRADIENT = 0.0002244 RMS GRADIENT = 0.0001147 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000034638 PREDICTED ENERGY CHANGE WAS -0.0000025640 RATIO= 1.351 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005666 RADIUS OF STEP TAKEN= 0.00567 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 22 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3939756346 -0.2213705007 0.0000000000 C 6.0 0.4921175564 -1.2868482885 0.0000000000 C 6.0 -0.8731296603 -1.0730167748 0.0000000000 H 1.0 0.8718329580 -2.3006616373 0.0000000000 H 1.0 -1.5386046146 -1.9251375845 0.0000000000 C 6.0 -2.8619520727 0.5098593597 0.0000000000 H 1.0 -3.1066467193 1.5662954332 0.0000000000 C 6.0 -3.8372971311 -0.3699621247 0.0000000000 H 1.0 -3.6686520846 -1.4371438383 0.0000000000 H 1.0 -4.8731813618 -0.0604429387 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3939756346 0.2213705007 0.0000000000 C 6.0 1.3939756346 -0.2213705007 0.0000000000 C 6.0 -0.4921175564 1.2868482885 0.0000000000 C 6.0 0.4921175564 -1.2868482885 0.0000000000 C 6.0 0.8731296603 1.0730167748 0.0000000000 C 6.0 -0.8731296603 -1.0730167748 0.0000000000 H 1.0 -0.8718329580 2.3006616373 0.0000000000 H 1.0 0.8718329580 -2.3006616373 0.0000000000 H 1.0 1.5386046146 1.9251375845 0.0000000000 H 1.0 -1.5386046146 -1.9251375845 0.0000000000 C 6.0 2.8619520727 -0.5098593597 0.0000000000 C 6.0 -2.8619520727 0.5098593597 0.0000000000 H 1.0 3.1066467193 -1.5662954332 0.0000000000 H 1.0 -3.1066467193 1.5662954332 0.0000000000 C 6.0 3.8372971311 0.3699621247 0.0000000000 C 6.0 -3.8372971311 -0.3699621247 0.0000000000 H 1.0 3.6686520846 1.4371438383 0.0000000000 H 1.0 -3.6686520846 -1.4371438383 0.0000000000 H 1.0 4.8731813618 0.0604429387 0.0000000000 H 1.0 -4.8731813618 -0.0604429387 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8228872 * 1.3959194 * 2.4149682 * 2 C 2.8228872 * 0.0000000 2.4149682 * 1.3959194 * 3 C 1.3959194 * 2.4149682 * 0.0000000 2.7554732 * 4 C 2.4149682 * 1.3959194 * 2.7554732 * 0.0000000 5 C 2.4217902 * 1.3952487 * 1.3818914 * 2.3904253 * 6 C 1.3952487 * 2.4217902 * 2.3904253 * 1.3818914 * 7 H 2.1438481 * 3.3903591 1.0825901 * 3.8380449 8 H 3.3903591 2.1438481 * 3.8380449 1.0825901 * 9 H 3.3915851 2.1513750 * 2.1286723 * 3.3781635 10 H 2.1513750 * 3.3915851 3.3781635 2.1286723 * 11 C 4.3182888 1.4960550 * 3.8049890 2.4939582 * 12 C 1.4960550 * 4.3182888 2.4939582 * 3.8049890 13 H 4.8426595 2.1776284 * 4.5925519 2.6294207 * 14 H 2.1776284 * 4.8426595 2.6294207 * 4.5925519 15 C 5.2333827 2.5138604 * 4.4254392 3.7329944 16 C 2.5138604 * 5.2333827 3.7329944 4.4254392 17 H 5.2065636 2.8151062 * 4.1634832 4.1845555 18 H 2.8151062 * 5.2065636 4.1845555 4.1634832 19 H 6.2692228 3.4906004 5.5036808 4.5835482 20 H 3.4906004 6.2692228 4.5835482 5.5036808 C C H H 1 C 2.4217902 * 1.3952487 * 2.1438481 * 3.3903591 2 C 1.3952487 * 2.4217902 * 3.3903591 2.1438481 * 3 C 1.3818914 * 2.3904253 * 1.0825901 * 3.8380449 4 C 2.3904253 * 1.3818914 * 3.8380449 1.0825901 * 5 C 0.0000000 2.7667457 * 2.1335432 * 3.3736787 6 C 2.7667457 * 0.0000000 3.3736787 2.1335432 * 7 H 2.1335432 * 3.3736787 0.0000000 4.9206246 8 H 3.3736787 2.1335432 * 4.9206246 0.0000000 9 H 1.0811877 * 3.8477775 2.4395138 * 4.2780794 10 H 3.8477775 1.0811877 * 4.2780794 2.4395138 * 11 C 2.5418323 * 3.7772982 4.6733477 2.6772275 * 12 C 3.7772982 2.5418323 * 2.6772275 * 4.6733477 13 H 3.4575378 4.0102299 5.5481220 2.3523789 * 14 H 4.0102299 3.4575378 2.3523789 * 5.5481220 15 C 3.0464036 4.9264905 5.0895488 3.9907655 16 C 4.9264905 3.0464036 3.9907655 5.0895488 17 H 2.8191371 * 5.1892859 4.6218684 4.6683388 18 H 5.1892859 2.8191371 * 4.6683388 4.6218684 19 H 4.1262234 5.8570318 6.1663417 4.6460310 20 H 5.8570318 4.1262234 4.6460310 6.1663417 H H C C 1 C 3.3915851 2.1513750 * 4.3182888 1.4960550 * 2 C 2.1513750 * 3.3915851 1.4960550 * 4.3182888 3 C 2.1286723 * 3.3781635 3.8049890 2.4939582 * 4 C 3.3781635 2.1286723 * 2.4939582 * 3.8049890 5 C 1.0811877 * 3.8477775 2.5418323 * 3.7772982 6 C 3.8477775 1.0811877 * 3.7772982 2.5418323 * 7 H 2.4395138 * 4.2780794 4.6733477 2.6772275 * 8 H 4.2780794 2.4395138 * 2.6772275 * 4.6733477 9 H 0.0000000 4.9288777 2.7713640 * 4.6225438 10 H 4.9288777 0.0000000 4.6225438 2.7713640 * 11 C 2.7713640 * 4.6225438 0.0000000 5.8140266 12 C 4.6225438 2.7713640 * 5.8140266 0.0000000 13 H 3.8273830 4.6590909 1.0844043 * 6.3193821 14 H 4.6590909 3.8273830 6.3193821 1.0844043 * 15 C 2.7753483 * 5.8453231 1.3135387 * 6.7007097 16 C 5.8453231 2.7753483 * 6.7007097 1.3135387 * 17 H 2.1852323 * 6.1984239 2.1075071 * 6.5961085 18 H 6.1984239 2.1852323 * 6.5961085 2.1075071 * 19 H 3.8205351 6.7121926 2.0905234 * 7.7481781 20 H 6.7121926 3.8205351 7.7481781 2.0905234 * H H C C 1 C 4.8426595 2.1776284 * 5.2333827 2.5138604 * 2 C 2.1776284 * 4.8426595 2.5138604 * 5.2333827 3 C 4.5925519 2.6294207 * 4.4254392 3.7329944 4 C 2.6294207 * 4.5925519 3.7329944 4.4254392 5 C 3.4575378 4.0102299 3.0464036 4.9264905 6 C 4.0102299 3.4575378 4.9264905 3.0464036 7 H 5.5481220 2.3523789 * 5.0895488 3.9907655 8 H 2.3523789 * 5.5481220 3.9907655 5.0895488 9 H 3.8273830 4.6590909 2.7753483 * 5.8453231 10 H 4.6590909 3.8273830 5.8453231 2.7753483 * 11 C 1.0844043 * 6.3193821 1.3135387 * 6.7007097 12 C 6.3193821 1.0844043 * 6.7007097 1.3135387 * 13 H 0.0000000 6.9583145 2.0695273 * 7.0462451 14 H 6.9583145 0.0000000 7.0462451 2.0695273 * 15 C 2.0695273 * 7.0462451 0.0000000 7.7101806 16 C 7.0462451 2.0695273 * 7.7101806 0.0000000 17 H 3.0555683 6.7765296 1.0804249 * 7.7204213 18 H 6.7765296 3.0555683 7.7204213 1.0804249 * 19 H 2.4014417 * 8.1206679 1.0811375 * 8.7211057 20 H 8.1206679 2.4014417 * 8.7211057 1.0811375 * H H H H 1 C 5.2065636 2.8151062 * 6.2692228 3.4906004 2 C 2.8151062 * 5.2065636 3.4906004 6.2692228 3 C 4.1634832 4.1845555 5.5036808 4.5835482 4 C 4.1845555 4.1634832 4.5835482 5.5036808 5 C 2.8191371 * 5.1892859 4.1262234 5.8570318 6 C 5.1892859 2.8191371 * 5.8570318 4.1262234 7 H 4.6218684 4.6683388 6.1663417 4.6460310 8 H 4.6683388 4.6218684 4.6460310 6.1663417 9 H 2.1852323 * 6.1984239 3.8205351 6.7121926 10 H 6.1984239 2.1852323 * 6.7121926 3.8205351 11 C 2.1075071 * 6.5961085 2.0905234 * 7.7481781 12 C 6.5961085 2.1075071 * 7.7481781 2.0905234 * 13 H 3.0555683 6.7765296 2.4014417 * 8.1206679 14 H 6.7765296 3.0555683 8.1206679 2.4014417 * 15 C 1.0804249 * 7.7204213 1.0811375 * 8.7211057 16 C 7.7204213 1.0804249 * 8.7211057 1.0811375 * 17 H 0.0000000 7.8802006 1.8292611 * 8.6721211 18 H 7.8802006 0.0000000 8.6721211 1.8292611 * 19 H 1.8292611 * 8.6721211 0.0000000 9.7471124 20 H 8.6721211 1.8292611 * 9.7471124 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 103.6 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 114.3 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.64% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352633 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.05 , TOTAL = 104.7 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 1.08 , TOTAL = 115.4 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 97.36%, TOTAL = 90.70% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777954580 -379.777954580 0.000101677 0.000044886 2 1 0 -379.777954669 -0.000000089 0.000071456 0.000013941 3 2 0 -379.777954677 -0.000000008 0.000017183 0.000006557 4 3 0 -379.777954677 -0.000000001 0.000001959 0.000000898 5 4 0 -379.777954677 0.000000000 0.000000644 0.000000194 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779546773 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.45 , TOTAL = 105.1 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.71 , TOTAL = 116.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 63.47%, TOTAL = 90.54% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 105.7 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 116.6 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.58% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.18 , TOTAL = 107.8 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 2.25 , TOTAL = 118.9 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 97.03%, TOTAL = 90.70% NSERCH= 22 ENERGY= -379.7779547 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000266 -0.0000174 0.0000000 2 C 6.0 0.0000266 0.0000174 0.0000000 3 C 6.0 -0.0000787 0.0000168 0.0000000 4 C 6.0 0.0000787 -0.0000168 0.0000000 5 C 6.0 -0.0000383 -0.0000770 0.0000000 6 C 6.0 0.0000383 0.0000770 0.0000000 7 H 1.0 -0.0000676 -0.0000096 0.0000000 8 H 1.0 0.0000676 0.0000096 0.0000000 9 H 1.0 -0.0001553 -0.0000633 0.0000000 10 H 1.0 0.0001553 0.0000633 0.0000000 11 C 6.0 0.0000351 -0.0000407 0.0000000 12 C 6.0 -0.0000351 0.0000407 0.0000000 13 H 1.0 -0.0000550 -0.0000284 0.0000000 14 H 1.0 0.0000550 0.0000284 0.0000000 15 C 6.0 -0.0000582 -0.0001025 0.0000000 16 C 6.0 0.0000582 0.0001025 0.0000000 17 H 1.0 -0.0000725 -0.0000015 0.0000000 18 H 1.0 0.0000725 0.0000015 0.0000000 19 H 1.0 0.0000098 0.0000171 0.0000000 20 H 1.0 -0.0000098 -0.0000171 0.0000000 MAXIMUM GRADIENT = 0.0001553 RMS GRADIENT = 0.0000496 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000015157 PREDICTED ENERGY CHANGE WAS -0.0000012022 RATIO= 1.261 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002159 RADIUS OF STEP TAKEN= 0.00216 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 23 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 107.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 119.0 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.71% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352613 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.05 , TOTAL = 109.0 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 1.05 , TOTAL = 120.0 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955078 -379.777955078 0.000050226 0.000022001 2 1 0 -379.777955100 -0.000000023 0.000024695 0.000005735 3 2 0 -379.777955102 -0.000000002 0.000009590 0.000003089 4 3 0 -379.777955102 0.000000000 0.000001110 0.000000742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779551023 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.32 , TOTAL = 109.3 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.33 , TOTAL = 120.4 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 97.11%, TOTAL = 90.81% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.54 , TOTAL = 109.8 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 120.9 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.85% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.18 , TOTAL = 112.0 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 2.24 , TOTAL = 123.1 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 97.46%, TOTAL = 90.97% NSERCH= 23 ENERGY= -379.7779551 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000183 -0.0000190 0.0000000 2 C 6.0 -0.0000183 0.0000190 0.0000000 3 C 6.0 -0.0000319 -0.0000236 0.0000000 4 C 6.0 0.0000319 0.0000236 0.0000000 5 C 6.0 0.0000093 -0.0000093 0.0000000 6 C 6.0 -0.0000093 0.0000093 0.0000000 7 H 1.0 -0.0000569 0.0000418 0.0000000 8 H 1.0 0.0000569 -0.0000418 0.0000000 9 H 1.0 -0.0000864 0.0000148 0.0000000 10 H 1.0 0.0000864 -0.0000148 0.0000000 11 C 6.0 0.0000239 -0.0000008 0.0000000 12 C 6.0 -0.0000239 0.0000008 0.0000000 13 H 1.0 -0.0000111 -0.0000702 0.0000000 14 H 1.0 0.0000111 0.0000702 0.0000000 15 C 6.0 0.0000208 -0.0000186 0.0000000 16 C 6.0 -0.0000208 0.0000186 0.0000000 17 H 1.0 -0.0000700 -0.0000602 0.0000000 18 H 1.0 0.0000700 0.0000602 0.0000000 19 H 1.0 0.0000132 0.0000176 0.0000000 20 H 1.0 -0.0000132 -0.0000176 0.0000000 MAXIMUM GRADIENT = 0.0000864 RMS GRADIENT = 0.0000319 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** divinylbenzene COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 452.1260015063 ELECTRONIC ENERGY = -831.9039566085 TOTAL ENERGY = -379.7779551023 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0409 -11.0409 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701357 0.701441 -0.010102 0.010514 0.004791 2 C 1 S 0.025727 0.025653 0.003794 -0.003742 0.003065 3 C 1 X 0.000870 0.000645 -0.002946 0.002934 0.000362 4 C 1 Y -0.000032 0.000011 0.000435 -0.000432 -0.003525 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701357 0.701441 0.010102 0.010514 -0.004791 7 C 2 S -0.025727 0.025653 -0.003794 -0.003742 -0.003065 8 C 2 X 0.000870 -0.000645 -0.002946 -0.002934 0.000362 9 C 2 Y -0.000032 -0.000011 0.000435 0.000432 -0.003525 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.008929 0.006333 0.002638 -0.004588 0.266718 12 C 3 S -0.004924 -0.004775 0.000029 -0.000148 0.004873 13 C 3 X 0.002018 0.002040 -0.000032 0.000007 -0.002677 14 C 3 Y 0.002459 0.002522 -0.000005 0.000069 0.000184 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.008929 0.006333 -0.002638 -0.004588 -0.266718 17 C 4 S 0.004924 -0.004775 -0.000029 -0.000148 -0.004873 18 C 4 X 0.002018 -0.002040 -0.000032 -0.000007 -0.002677 19 C 4 Y 0.002459 -0.002522 -0.000005 -0.000069 0.000184 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.009176 0.006698 -0.001917 -0.004015 0.649019 22 C 5 S 0.004882 -0.004703 0.000049 -0.000054 0.022049 23 C 5 X 0.001136 -0.001157 -0.000006 0.000025 0.000544 24 C 5 Y -0.002947 0.002988 0.000016 0.000065 -0.000841 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.009176 0.006698 0.001917 -0.004015 -0.649019 27 C 6 S -0.004882 -0.004703 -0.000049 -0.000054 -0.022049 28 C 6 X 0.001136 0.001157 -0.000006 -0.000025 0.000544 29 C 6 Y -0.002947 -0.002988 0.000016 -0.000065 -0.000841 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000055 -0.000044 0.000002 0.000000 -0.001691 32 H 8 S -0.000055 -0.000044 -0.000002 0.000000 0.001691 33 H 9 S -0.000048 -0.000046 -0.000103 -0.000103 -0.004406 34 H 10 S 0.000048 -0.000046 0.000103 -0.000103 0.004406 35 C 11 S 0.009344 -0.009733 0.701148 0.701124 0.000872 36 C 11 S 0.004527 -0.004601 0.025407 0.025395 0.000167 37 C 11 X -0.002884 0.002927 0.000833 0.000841 -0.000087 38 C 11 Y 0.000623 -0.000631 0.000560 0.000559 -0.000038 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.009344 -0.009733 -0.701148 0.701124 -0.000872 41 C 12 S -0.004527 -0.004601 -0.025407 0.025395 -0.000167 42 C 12 X -0.002884 -0.002927 0.000833 -0.000841 -0.000087 43 C 12 Y 0.000623 0.000631 0.000560 -0.000559 -0.000038 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.000092 0.000100 -0.004901 -0.004900 -0.000024 46 H 14 S 0.000092 0.000100 0.004901 -0.004900 0.000024 47 C 15 S 0.000587 -0.000563 0.023522 0.023524 -0.000924 48 C 15 S -0.000200 0.000203 -0.004870 -0.004869 -0.000060 49 C 15 X 0.000106 -0.000111 0.002408 0.002407 0.000045 50 C 15 Y -0.000040 0.000040 0.002140 0.002141 -0.000044 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000587 -0.000563 -0.023522 0.023524 0.000924 53 C 16 S 0.000200 0.000203 0.004870 -0.004869 0.000060 54 C 16 X 0.000106 0.000111 0.002408 -0.002407 0.000045 55 C 16 Y -0.000040 -0.000040 0.002140 -0.002141 -0.000044 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000109 -0.000105 -0.000085 -0.000085 0.000095 58 H 18 S -0.000109 -0.000105 0.000085 -0.000085 -0.000095 59 H 19 S 0.000020 -0.000019 -0.000068 -0.000067 -0.000014 60 H 20 S -0.000020 -0.000019 0.000068 -0.000067 0.000014 6 7 8 9 10 -11.0288 -11.0283 -11.0283 -11.0180 -11.0180 AG BU AG BU AG 1 C 1 S -0.007381 -0.011000 -0.003742 -0.000242 0.000208 2 C 1 S -0.006347 -0.007282 -0.003460 -0.000328 0.000327 3 C 1 X -0.001762 -0.002400 -0.001680 0.000153 -0.000150 4 C 1 Y 0.002166 -0.001056 -0.003144 -0.000083 0.000082 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 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24 C 5 Y -0.000575 -0.000073 -0.000278 0.000005 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.673542 0.266145 -0.196203 -0.001157 0.001157 27 C 6 S 0.023466 0.014904 -0.012018 -0.000009 0.000002 28 C 6 X -0.000437 0.003104 -0.003278 -0.000095 0.000090 29 C 6 Y 0.000575 -0.000073 0.000278 0.000005 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S -0.001378 -0.004503 -0.004711 0.000001 -0.000003 32 H 8 S -0.001378 0.004503 -0.004711 -0.000001 -0.000003 33 H 9 S -0.004723 0.001964 0.001370 0.000046 0.000048 34 H 10 S -0.004723 -0.001964 0.001370 -0.000046 0.000048 35 C 11 S 0.005323 -0.003366 0.003367 -0.023157 -0.023154 36 C 11 S 0.000372 -0.000458 0.000222 -0.006602 -0.006601 37 C 11 X -0.000010 0.000097 0.000024 -0.002427 -0.002427 38 C 11 Y 0.000036 -0.000091 0.000038 -0.002219 -0.002219 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.005323 0.003366 0.003367 0.023157 -0.023154 41 C 12 S 0.000372 0.000458 0.000222 0.006602 -0.006601 42 C 12 X 0.000010 0.000097 -0.000024 -0.002427 0.002427 43 C 12 Y -0.000036 -0.000091 -0.000038 -0.002219 0.002219 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.000111 0.000090 -0.000066 0.000231 0.000231 46 H 14 S -0.000111 -0.000090 -0.000066 -0.000231 0.000231 47 C 15 S -0.001021 0.000550 0.000051 0.701215 0.701215 48 C 15 S -0.000159 0.000133 -0.000071 0.025962 0.025961 49 C 15 X 0.000101 -0.000077 0.000050 -0.000929 -0.000928 50 C 15 Y -0.000017 -0.000005 0.000029 -0.000897 -0.000897 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.001021 -0.000550 0.000051 -0.701215 0.701215 53 C 16 S -0.000159 -0.000133 -0.000071 -0.025962 0.025961 54 C 16 X -0.000101 -0.000077 -0.000050 -0.000929 0.000928 55 C 16 Y 0.000017 -0.000005 -0.000029 -0.000897 0.000897 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000103 -0.000054 -0.000038 -0.004838 -0.004838 58 H 18 S 0.000103 0.000054 -0.000038 0.004838 -0.004838 59 H 19 S -0.000015 0.000005 -0.000002 -0.004862 -0.004862 60 H 20 S -0.000015 -0.000005 -0.000002 0.004862 -0.004862 11 12 13 14 15 -1.1066 -1.0317 -0.9884 -0.9609 -0.9227 AG BU AG BU BU 1 C 1 S -0.107072 0.100458 -0.003194 -0.012720 -0.102507 2 C 1 S 0.271027 -0.264595 0.011364 0.034300 0.279975 3 C 1 X 0.043394 0.028731 -0.091719 0.023210 0.061762 4 C 1 Y -0.005835 -0.003131 0.009968 0.128301 -0.019532 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.107072 -0.100458 -0.003194 0.012720 0.102507 7 C 2 S 0.271027 0.264595 0.011364 -0.034300 -0.279975 8 C 2 X -0.043394 0.028731 0.091719 0.023210 0.061762 9 C 2 Y 0.005835 -0.003131 -0.009968 0.128301 -0.019532 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.098104 0.037781 0.043606 -0.132023 -0.043038 12 C 3 S 0.245768 -0.098331 -0.113628 0.354225 0.117734 13 C 3 X 0.015592 0.057615 -0.034199 0.059369 -0.094364 14 C 3 Y -0.054237 0.029685 0.015694 -0.002300 -0.042500 15 C 3 Z 0.000000 0.000000 0.000000 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-0.004572 24 C 5 Y -0.197490 0.254366 -0.304486 0.192876 -0.016367 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.043916 0.014244 -0.000770 -0.021629 -0.090456 27 C 6 S -0.275193 -0.087620 0.010846 0.141919 0.574197 28 C 6 X 0.123083 -0.034761 -0.332730 -0.204416 0.004572 29 C 6 Y 0.197490 0.254366 -0.304486 -0.192876 0.016367 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.417154 -0.313928 0.138567 -0.305084 0.202271 32 H 8 S 0.417154 0.313928 -0.138567 -0.305084 0.202271 33 H 9 S 0.415401 -0.222407 0.461851 -0.318332 -0.214758 34 H 10 S 0.415401 0.222407 -0.461851 -0.318332 -0.214758 35 C 11 S -0.045742 0.002808 -0.089223 0.066141 -0.021627 36 C 11 S 0.262438 -0.021150 0.534389 -0.409969 0.145715 37 C 11 X -0.350760 -0.249351 -0.321292 -0.055048 -0.221966 38 C 11 Y 0.247602 0.354609 0.015618 0.336582 -0.152878 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.045742 -0.002808 0.089223 0.066141 -0.021627 41 C 12 S 0.262438 0.021150 -0.534389 -0.409969 0.145715 42 C 12 X 0.350760 -0.249351 -0.321292 0.055048 0.221966 43 C 12 Y -0.247602 0.354609 0.015618 -0.336582 0.152878 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.165784 0.433824 -0.191912 0.583773 -0.169918 46 H 14 S 0.165784 -0.433824 0.191912 0.583773 -0.169918 47 C 15 S 0.033447 0.005130 0.042471 -0.019771 -0.110706 48 C 15 S -0.197442 -0.035639 -0.251448 0.111569 0.720978 49 C 15 X -0.159896 -0.191378 -0.123651 -0.246080 0.115824 50 C 15 Y 0.161964 0.315550 0.079013 0.304044 0.256362 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.033447 -0.005130 -0.042471 -0.019771 -0.110706 53 C 16 S -0.197442 0.035639 0.251448 0.111569 0.720978 54 C 16 X 0.159896 -0.191378 -0.123651 0.246080 -0.115824 55 C 16 Y -0.161964 0.315550 0.079013 -0.304044 -0.256362 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.150175 -0.337812 -0.009453 -0.389580 -0.554487 58 H 18 S -0.150175 0.337812 0.009453 -0.389580 -0.554487 59 H 19 S 0.351908 0.322219 0.298473 0.259262 -0.379450 60 H 20 S 0.351908 -0.322219 -0.298473 0.259262 -0.379450 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.1596496921 TWO ELECTRON ENERGY = 580.2556930835 NUCLEAR REPULSION ENERGY = 452.1260015063 ------------------ TOTAL ENERGY = -379.7779551023 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2556930835 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9595523775 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015063 ------------------ TOTAL POTENTIAL ENERGY = -756.5778577877 TOTAL KINETIC ENERGY = 376.7999026854 VIRIAL RATIO (V/T) = 2.0079035382 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6482710578 BARE H ENERGY= -1412.1596496921 ELECTRONIC ENERGY = -831.9039603749 KINETIC ENERGY= 376.7999026854 N-N REPULSION= 452.1260015063 TOTAL ENERGY= -379.7779588686 SIGMA PART(1+2)= -749.1929139135 (K,V1,2)= 364.3075192059 -1614.4646951238 500.9642620045 PI PART(1+2)= -82.7110464614 (K,V1,2)= 12.4923834796 -174.4948572537 79.2914273127 SIGMA SKELETON, ERROR= -297.0669124072 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000459 2 1.001156 1.001346 -0.000236 -0.000216 -0.000459 3 -0.000465 -0.000566 0.000014 0.000042 0.143957 4 -0.000465 -0.000566 0.000014 0.000042 0.143957 5 -0.000453 -0.000549 0.000007 0.000032 0.857004 6 -0.000453 -0.000549 0.000007 0.000032 0.857004 7 0.000001 0.000000 0.000000 0.000000 -0.000079 8 0.000001 0.000000 0.000000 0.000000 -0.000079 9 0.000000 0.000000 0.000000 0.000000 -0.000426 10 0.000000 0.000000 0.000000 0.000000 -0.000426 11 -0.000241 -0.000231 1.000411 1.000337 0.000002 12 -0.000241 -0.000231 1.000411 1.000337 0.000002 13 0.000001 0.000001 -0.000493 -0.000493 0.000000 14 0.000001 0.000001 -0.000493 -0.000493 0.000000 15 0.000001 0.000001 0.000298 0.000299 0.000002 16 0.000001 0.000001 0.000298 0.000299 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000612 -0.000449 -0.000500 0.000001 0.000001 2 -0.000612 -0.000449 -0.000500 0.000001 0.000001 3 0.077957 0.856964 0.923049 0.000000 0.000000 4 0.077957 0.856964 0.923049 0.000000 0.000000 5 0.923115 0.143920 0.077896 0.000003 0.000003 6 0.923115 0.143920 0.077896 0.000003 0.000003 7 -0.000051 -0.000403 -0.000442 0.000000 0.000000 8 -0.000051 -0.000403 -0.000442 0.000000 0.000000 9 -0.000470 -0.000058 -0.000026 0.000000 0.000000 10 -0.000470 -0.000058 -0.000026 0.000000 0.000000 11 0.000059 0.000025 0.000023 0.000293 0.000293 12 0.000059 0.000025 0.000023 0.000293 0.000293 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000678 1.000678 16 0.000002 0.000001 0.000000 1.000678 1.000678 17 0.000000 0.000000 0.000000 -0.000487 -0.000487 18 0.000000 0.000000 0.000000 -0.000487 -0.000487 19 0.000000 0.000000 0.000000 -0.000489 -0.000489 20 0.000000 0.000000 0.000000 -0.000489 -0.000489 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315797 0.257141 0.056096 0.101421 0.242657 2 0.315797 0.257141 0.056096 0.101421 0.242657 3 0.276934 0.062752 0.052672 0.414310 0.097516 4 0.276934 0.062752 0.052672 0.414310 0.097516 5 0.276510 0.071574 0.047682 0.357758 0.149143 6 0.276510 0.071574 0.047682 0.357758 0.149143 7 0.017232 0.005216 0.002952 0.062840 0.006611 8 0.017232 0.005216 0.002952 0.062840 0.006611 9 0.017337 0.007021 0.001395 0.052377 0.016527 10 0.017337 0.007021 0.001395 0.052377 0.016527 11 0.068343 0.327619 0.362760 0.005023 0.151176 12 0.068343 0.327619 0.362760 0.005023 0.151176 13 0.005454 0.034431 0.039856 0.000715 0.008097 14 0.005454 0.034431 0.039856 0.000715 0.008097 15 0.019706 0.199196 0.359959 0.003957 0.252494 16 0.019706 0.199196 0.359959 0.003957 0.252494 17 0.001748 0.019191 0.037612 0.001214 0.031641 18 0.001748 0.019191 0.037612 0.001214 0.031641 19 0.000939 0.015860 0.039016 0.000385 0.044138 20 0.000939 0.015860 0.039016 0.000385 0.044138 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200524 0.232306 0.085816 0.123501 0.092818 2 0.200524 0.232306 0.085816 0.123501 0.092818 3 0.136180 0.273091 0.040271 0.165074 0.143864 4 0.136180 0.273091 0.040271 0.165074 0.143864 5 0.160337 0.231541 0.043291 0.220793 0.099618 6 0.160337 0.231541 0.043291 0.220793 0.099618 7 0.002072 0.128382 0.008064 0.040467 0.066861 8 0.002072 0.128382 0.008064 0.040467 0.066861 9 0.057127 0.029474 0.011002 0.112491 0.033910 10 0.057127 0.029474 0.011002 0.112491 0.033910 11 0.171877 0.038606 0.255276 0.087467 0.193406 12 0.171877 0.038606 0.255276 0.087467 0.193406 13 0.032763 0.004281 0.125229 0.053997 0.077529 14 0.032763 0.004281 0.125229 0.053997 0.077529 15 0.145276 0.039501 0.246139 0.115495 0.175957 16 0.145276 0.039501 0.246139 0.115495 0.175957 17 0.049569 0.002313 0.114782 0.040885 0.114445 18 0.049569 0.002313 0.114782 0.040885 0.114445 19 0.044275 0.020506 0.070130 0.039832 0.001592 20 0.044275 0.020506 0.070130 0.039832 0.001592 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126382 0.106789 0.211505 0.007475 0.035960 2 0.126382 0.106789 0.211505 0.007475 0.035960 3 0.125782 0.217076 0.043953 0.026783 0.346931 4 0.125782 0.217076 0.043953 0.026783 0.346931 5 0.096060 0.184650 0.209333 0.064691 0.256141 6 0.096060 0.184650 0.209333 0.064691 0.256141 7 0.027741 0.162304 0.005654 0.000022 0.183719 8 0.027741 0.162304 0.005654 0.000022 0.183719 9 0.009674 0.161785 0.059915 0.036085 0.136245 10 0.009674 0.161785 0.059915 0.036085 0.136245 11 0.205387 0.056811 0.100092 0.222658 0.012793 12 0.205387 0.056811 0.100092 0.222658 0.012793 13 0.082023 0.001890 0.000273 0.071123 0.000333 14 0.082023 0.001890 0.000273 0.071123 0.000333 15 0.196970 0.073662 0.206483 0.361806 0.018448 16 0.196970 0.073662 0.206483 0.361806 0.018448 17 0.014830 0.009721 0.137255 0.000604 0.008722 18 0.014830 0.009721 0.137255 0.000604 0.008722 19 0.115151 0.025313 0.025537 0.208752 0.000709 20 0.115151 0.025313 0.025537 0.208752 0.000709 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.161100 0.027088 0.333653 0.178432 0.241044 2 0.161100 0.027088 0.333653 0.178432 0.241044 3 0.167902 0.099780 0.279338 0.015235 0.234186 4 0.167902 0.099780 0.279338 0.015235 0.234186 5 0.118200 0.067053 0.278160 0.047209 0.172748 6 0.118200 0.067053 0.278160 0.047209 0.172748 7 0.000233 0.062271 0.000000 0.004440 0.047625 8 0.000233 0.062271 0.000000 0.004440 0.047625 9 0.005311 0.000017 0.000000 0.005543 0.183457 10 0.005311 0.000017 0.000000 0.005543 0.183457 11 0.208807 0.143604 0.080951 0.205139 0.068867 12 0.208807 0.143604 0.080951 0.205139 0.068867 13 0.064148 0.102665 0.000000 0.152725 0.000830 14 0.064148 0.102665 0.000000 0.152725 0.000830 15 0.202356 0.258374 0.027897 0.159914 0.037352 16 0.202356 0.258374 0.027897 0.159914 0.037352 17 0.011900 0.186394 0.000000 0.120115 0.000025 18 0.011900 0.186394 0.000000 0.120115 0.000025 19 0.060042 0.052754 0.000000 0.111249 0.013865 20 0.060042 0.052754 0.000000 0.111249 0.013865 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202226 0.268274 0.002780 0.000013 0.386396 2 0.202226 0.268274 0.002780 0.000013 0.386396 3 0.118249 0.040514 0.063392 0.497778 0.121975 4 0.118249 0.040514 0.063392 0.497778 0.121975 5 0.186160 0.038804 0.063190 0.502194 0.119928 6 0.186160 0.038804 0.063190 0.502194 0.119928 7 0.105133 0.000000 0.000000 0.000000 0.000000 8 0.105133 0.000000 0.000000 0.000000 0.000000 9 0.000922 0.000000 0.000000 0.000000 0.000000 10 0.000922 0.000000 0.000000 0.000000 0.000000 11 0.176729 0.396547 0.420934 0.000004 0.095175 12 0.176729 0.396547 0.420934 0.000004 0.095175 13 0.081837 0.000000 0.000000 0.000000 0.000000 14 0.081837 0.000000 0.000000 0.000000 0.000000 15 0.046607 0.255861 0.449704 0.000011 0.276526 16 0.046607 0.255861 0.449704 0.000011 0.276526 17 0.035706 0.000000 0.000000 0.000000 0.000000 18 0.035706 0.000000 0.000000 0.000000 0.000000 19 0.046431 0.000000 0.000000 0.000000 0.000000 20 0.046431 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12316 1.02535 3 C 1 X 0.93640 0.98157 4 C 1 Y 0.95387 1.00638 5 C 1 Z 0.99112 0.99023 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12316 1.02535 8 C 2 X 0.93640 0.98157 9 C 2 Y 0.95387 1.00638 10 C 2 Z 0.99112 0.99023 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13325 1.02155 13 C 3 X 0.95933 1.01259 14 C 3 Y 0.97413 1.00952 15 C 3 Z 1.00300 1.00330 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13325 1.02155 18 C 4 X 0.95933 1.01259 19 C 4 Y 0.97413 1.00952 20 C 4 Z 1.00300 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13132 1.01937 23 C 5 X 0.96755 1.01446 24 C 5 Y 0.96984 1.01123 25 C 5 Z 1.00228 1.00265 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13132 1.01937 28 C 6 X 0.96755 1.01446 29 C 6 Y 0.96984 1.01123 30 C 6 Z 1.00228 1.00265 31 H 7 S 0.93886 0.97059 32 H 8 S 0.93886 0.97059 33 H 9 S 0.93664 0.96834 34 H 10 S 0.93664 0.96834 35 C 11 S 1.99289 1.98686 36 C 11 S 1.13886 1.02610 37 C 11 X 0.94409 0.99432 38 C 11 Y 0.98757 1.02286 39 C 11 Z 0.99361 0.99304 40 C 12 S 1.99289 1.98686 41 C 12 S 1.13886 1.02610 42 C 12 X 0.94409 0.99432 43 C 12 Y 0.98757 1.02286 44 C 12 Z 0.99361 0.99304 45 H 13 S 0.93922 0.97107 46 H 14 S 0.93922 0.97107 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98971 1.02929 50 C 15 Y 0.99099 1.02757 51 C 15 Z 1.01000 1.01078 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98971 1.02929 55 C 16 Y 0.99099 1.02757 56 C 16 Z 1.01000 1.01078 57 H 17 S 0.93769 0.96726 58 H 18 S 0.93769 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590057 2 -0.0104812 4.7590057 3 0.5032030 -0.0294752 4.7810574 4 -0.0294752 0.5032030 -0.0122144 4.7810574 5 -0.0292267 0.5020562 0.5156613 -0.0334142 4.7772335 6 0.5020562 -0.0292267 -0.0334142 0.5156613 -0.0115390 7 -0.0263674 0.0014148 0.3948866 0.0000421 -0.0263380 8 0.0014148 -0.0263674 0.0000421 0.3948866 0.0014375 9 0.0014145 -0.0254423 -0.0265076 0.0014413 0.3949927 10 -0.0254423 0.0014145 0.0014413 -0.0265076 0.0000340 11 0.0000153 0.4045086 0.0007960 -0.0296609 -0.0247387 12 0.4045086 0.0000153 -0.0296609 0.0007960 0.0008684 13 -0.0000008 -0.0264471 -0.0000180 -0.0040258 0.0010868 14 -0.0264471 -0.0000008 -0.0040258 -0.0000180 0.0000238 15 0.0000001 -0.0247071 0.0000135 0.0007154 -0.0037162 16 -0.0247071 0.0000001 0.0007154 0.0000135 -0.0000076 17 -0.0000003 -0.0036048 -0.0000084 0.0000139 -0.0006800 18 -0.0036048 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013575 0.0000001 -0.0000166 0.0000141 20 0.0013575 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7772335 7 0.0014375 0.6016621 8 -0.0263380 0.0000020 0.6016621 9 0.0000340 -0.0041727 -0.0000364 0.5992588 10 0.3949927 -0.0000364 -0.0041727 0.0000021 0.5992588 11 0.0008684 -0.0000150 -0.0042119 -0.0031566 -0.0000161 12 -0.0247387 -0.0042119 -0.0000150 -0.0000161 -0.0031566 13 0.0000238 0.0000004 0.0005221 0.0000205 -0.0000014 14 0.0010868 0.0005221 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007791 0.0000001 16 -0.0037162 0.0000373 0.0000001 0.0000001 -0.0007791 17 -0.0000005 0.0000023 0.0000008 -0.0004055 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004055 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669482 12 0.0000001 4.7669482 13 0.3929758 0.0000000 0.6079931 14 0.0000000 0.3929758 0.0000000 0.6079931 15 0.6034306 0.0000000 -0.0294450 0.0000000 4.7993223 16 0.0000000 0.6034306 0.0000000 -0.0294450 0.0000000 17 -0.0251188 0.0000000 0.0021531 0.0000000 0.3923708 18 0.0000000 -0.0251188 0.0000000 0.0021531 0.0000000 19 -0.0256039 0.0000000 -0.0056209 0.0000000 0.3943761 20 0.0000000 -0.0256039 0.0000000 -0.0056209 0.0000000 16 17 18 19 20 16 4.7993223 17 0.0000000 0.5974765 18 0.3923708 0.0000000 0.5974765 19 0.0000000 -0.0245045 0.0000000 0.5955076 20 0.3943761 0.0000000 -0.0245045 0.0000000 0.5955076 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997223 0.002777 5.989834 0.010166 2 C 5.997223 0.002777 5.989834 0.010166 3 C 6.062490 -0.062490 6.033746 -0.033746 4 C 6.062490 -0.062490 6.033746 -0.033746 5 C 6.063747 -0.063747 6.034456 -0.034456 6 C 6.063747 -0.063747 6.034456 -0.034456 7 H 0.938864 0.061136 0.970585 0.029415 8 H 0.938864 0.061136 0.970585 0.029415 9 H 0.936635 0.063365 0.968336 0.031664 10 H 0.936635 0.063365 0.968336 0.031664 11 C 6.057021 -0.057021 6.023178 -0.023178 12 C 6.057021 -0.057021 6.023178 -0.023178 13 H 0.939217 0.060783 0.971069 0.028931 14 H 0.939217 0.060783 0.971069 0.028931 15 C 6.131611 -0.131611 6.075384 -0.075384 16 C 6.131611 -0.131611 6.075384 -0.075384 17 H 0.937695 0.062305 0.967261 0.032739 18 H 0.937695 0.062305 0.967261 0.032739 19 H 0.935496 0.064504 0.966150 0.033850 20 H 0.935496 0.064504 0.966150 0.033850 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.08 , TOTAL = 112.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 123.2 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.98% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 112.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 123.2 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 90.98% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -379.7779551023 1.829789427E-05-1.899582858E-05 0.000000000E+00-1.829789427E-05 1.899582858E-05 0.000000000E+00-3.194873771E-05-2.363452191E-05 0.000000000E+00 3.194873771E-05 2.363452191E-05 0.000000000E+00 9.284045916E-06-9.338728367E-06 0.000000000E+00 -9.284045916E-06 9.338728367E-06 0.000000000E+00-5.685482489E-05 4.182156162E-05 0.000000000E+00 5.685482489E-05-4.182156162E-05 0.000000000E+00-8.642161949E-05 1.482604532E-05 0.000000000E+00 8.642161949E-05-1.482604532E-05 0.000000000E+00 2.393657452E-05-7.967126501E-07 0.000000000E+00-2.393657452E-05 7.967126501E-07 0.000000000E+00-1.114706470E-05-7.020970020E-05 0.000000000E+00 1.114706470E-05 7.020970020E-05 0.000000000E+00 2.082152130E-05-1.864484603E-05 0.000000000E+00 -2.082152130E-05 1.864484603E-05 0.000000000E+00-7.000789378E-05-6.024114021E-05 0.000000000E+00 7.000789378E-05 6.024114021E-05 0.000000000E+00 1.318859098E-05 1.756286551E-05 0.000000000E+00-1.318859098E-05-1.756286551E-05 0.000000000E+00 3.612066735E-14-1.798978549E-14 0.000000000E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.02 , TOTAL = 112.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 123.3 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 90.98% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 19:11:53 LT 19-MAR-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_sp.out0000664000175000017500000065361212106006162020456 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.2, build number 2068 * * Compiled on Friday, 21-09-2001, 00:37:32 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2001 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 1, Family 6, Model 8, Stepping 10 CPU Features : CMOV, MMX, SSE Data cache size : L1 16 KB, L2 128 KB Operating system successfully passed SSE support test. EXECUTION OF GAMESS BEGUN 15:29:36 LT 19-MAR-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=ENERGY NPRINT=3 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 6.13%, TOTAL = 14.31% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000367 -0.000973 0.000158 0.000000 7 C 2 S 0.000367 0.024378 -0.038933 0.006332 0.000000 8 C 2 X 0.000973 0.038933 -0.057584 0.010886 0.000000 9 C 2 Y -0.000158 -0.006332 0.010886 0.007581 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009352 11 C 3 S 0.000001 0.037871 -0.040747 -0.047768 0.000000 12 C 3 S 0.037871 0.366643 -0.252672 -0.296207 0.000000 13 C 3 X 0.040747 0.252672 -0.013975 -0.267925 0.000000 14 C 3 Y 0.047768 0.296207 -0.267925 -0.099517 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214571 16 C 4 S 0.000000 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.09 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 6.20 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1.45%, TOTAL = 2.40% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=AG 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.16 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 69.67%, TOTAL = 4.63% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3980 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1306 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3303 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1298 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1298 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352579 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.21 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.39 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 87.18%, TOTAL = 18.44% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -379.453243830 -379.453243830 0.186948683 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -379.771346107 -0.318102277 0.046485670 0.014664341 3 2 0 -379.777414094 -0.006067987 0.018370831 0.004639341 4 3 0 -379.777905648 -0.000491554 0.003688581 0.001729933 5 4 0 -379.777954161 -0.000048513 0.000466687 0.000206557 6 5 0 -379.777955010 -0.000000850 0.000261629 0.000083720 7 6 0 -379.777955100 -0.000000090 0.000023571 0.000008518 8 7 0 -379.777955102 -0.000000002 0.000007317 0.000002191 9 8 0 -379.777955102 0.000000000 0.000003184 0.000000901 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779551022 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0409 -11.0409 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701357 0.701441 -0.010100 0.010512 0.004797 2 C 1 S 0.025727 0.025653 0.003794 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0.215484 0.425845 -0.385633 24 C 5 Y 0.187521 0.002338 -0.041966 -0.451083 -0.525958 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.029556 0.019548 -0.018693 0.008093 -0.059584 27 C 6 S -0.210077 -0.148349 0.148416 -0.059074 0.457424 28 C 6 X 0.266631 0.459564 0.215484 -0.425845 -0.385633 29 C 6 Y -0.187521 -0.002338 -0.041966 0.451083 -0.525958 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.210540 -0.038160 0.023090 0.008386 0.269695 32 H 8 S 0.210540 -0.038160 -0.023090 0.008386 -0.269695 33 H 9 S 0.082910 -0.170864 0.102169 -0.043110 -0.274033 34 H 10 S 0.082910 -0.170864 -0.102169 -0.043110 0.274033 35 C 11 S 0.038056 0.048777 0.063924 0.027919 -0.011157 36 C 11 S -0.273689 -0.407597 -0.519716 -0.240547 0.063385 37 C 11 X -0.219784 0.665572 0.490560 0.323462 0.350444 38 C 11 Y 0.554603 0.170450 0.610452 0.428664 -0.012307 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.038056 0.048777 -0.063924 0.027919 0.011157 41 C 12 S 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0.033609 -0.128316 59 H 19 S 0.340030 -0.095735 0.080719 0.042801 -0.061007 60 H 20 S 0.340030 -0.095735 -0.080719 0.042801 0.061007 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.87 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 4.71 , TOTAL = 13.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 18.50%, TOTAL = 18.46% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.1596403467 TWO ELECTRON ENERGY = 580.2556837378 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -379.7779551022 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2556837378 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9595419687 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -756.5778567242 TOTAL KINETIC ENERGY = 376.7999016219 VIRIAL RATIO (V/T) = 2.0079035410 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6482756630 BARE H ENERGY= -1412.1596403467 ELECTRONIC ENERGY = -831.9039580049 KINETIC ENERGY= 376.7999016219 N-N REPULSION= 452.1260015068 TOTAL ENERGY= -379.7779564981 SIGMA PART(1+2)= -749.1929176973 (K,V1,2)= 364.3075180846 -1614.4646978233 500.9642620414 PI PART(1+2)= -82.7110403076 (K,V1,2)= 12.4923835374 -174.4948441454 79.2914203004 SIGMA SKELETON, ERROR= -297.0669161906 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182752 5184582 5186352 5186412 5188182 5188242 5190012 5190072 LAST = 5190672 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182752 5184582 5184792 5186622 5186682 5186702 5186782 5188612 5188672 5188692 LAST = 5190092 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000459 2 1.001156 1.001346 -0.000236 -0.000216 -0.000459 3 -0.000465 -0.000566 0.000014 0.000042 0.143592 4 -0.000465 -0.000566 0.000014 0.000042 0.143592 5 -0.000453 -0.000549 0.000007 0.000032 0.857369 6 -0.000453 -0.000549 0.000007 0.000032 0.857369 7 0.000001 0.000000 0.000000 0.000000 -0.000079 8 0.000001 0.000000 0.000000 0.000000 -0.000079 9 0.000000 0.000000 0.000000 0.000000 -0.000426 10 0.000000 0.000000 0.000000 0.000000 -0.000426 11 -0.000241 -0.000231 1.000411 1.000337 0.000002 12 -0.000241 -0.000231 1.000411 1.000337 0.000002 13 0.000001 0.000001 -0.000493 -0.000493 0.000000 14 0.000001 0.000001 -0.000493 -0.000493 0.000000 15 0.000001 0.000001 0.000299 0.000299 0.000002 16 0.000001 0.000001 0.000299 0.000299 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000611 -0.000449 -0.000500 0.000001 0.000001 2 -0.000611 -0.000449 -0.000500 0.000001 0.000001 3 0.077706 0.857329 0.923300 0.000000 0.000000 4 0.077706 0.857329 0.923300 0.000000 0.000000 5 0.923366 0.143555 0.077645 0.000003 0.000003 6 0.923366 0.143555 0.077645 0.000003 0.000003 7 -0.000051 -0.000403 -0.000442 0.000000 0.000000 8 -0.000051 -0.000403 -0.000442 0.000000 0.000000 9 -0.000470 -0.000058 -0.000026 0.000000 0.000000 10 -0.000470 -0.000058 -0.000026 0.000000 0.000000 11 0.000059 0.000025 0.000023 0.000293 0.000293 12 0.000059 0.000025 0.000023 0.000293 0.000293 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000678 1.000678 16 0.000002 0.000001 0.000000 1.000678 1.000678 17 0.000000 0.000000 0.000000 -0.000487 -0.000487 18 0.000000 0.000000 0.000000 -0.000487 -0.000487 19 0.000000 0.000000 0.000000 -0.000489 -0.000489 20 0.000000 0.000000 0.000000 -0.000489 -0.000489 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315797 0.257141 0.056096 0.101421 0.242656 2 0.315797 0.257141 0.056096 0.101421 0.242656 3 0.276934 0.062752 0.052671 0.414310 0.097517 4 0.276934 0.062752 0.052671 0.414310 0.097517 5 0.276511 0.071575 0.047682 0.357759 0.149141 6 0.276511 0.071575 0.047682 0.357759 0.149141 7 0.017232 0.005216 0.002952 0.062840 0.006611 8 0.017232 0.005216 0.002952 0.062840 0.006611 9 0.017337 0.007021 0.001395 0.052377 0.016526 10 0.017337 0.007021 0.001395 0.052377 0.016526 11 0.068342 0.327618 0.362761 0.005023 0.151177 12 0.068342 0.327618 0.362761 0.005023 0.151177 13 0.005454 0.034431 0.039856 0.000715 0.008097 14 0.005454 0.034431 0.039856 0.000715 0.008097 15 0.019706 0.199195 0.359959 0.003957 0.252495 16 0.019706 0.199195 0.359959 0.003957 0.252495 17 0.001748 0.019191 0.037612 0.001214 0.031641 18 0.001748 0.019191 0.037612 0.001214 0.031641 19 0.000939 0.015860 0.039016 0.000385 0.044138 20 0.000939 0.015860 0.039016 0.000385 0.044138 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200524 0.232306 0.085816 0.123500 0.092817 2 0.200524 0.232306 0.085816 0.123500 0.092817 3 0.136181 0.273091 0.040271 0.165073 0.143864 4 0.136181 0.273091 0.040271 0.165073 0.143864 5 0.160337 0.231541 0.043291 0.220793 0.099618 6 0.160337 0.231541 0.043291 0.220793 0.099618 7 0.002072 0.128382 0.008064 0.040467 0.066861 8 0.002072 0.128382 0.008064 0.040467 0.066861 9 0.057128 0.029474 0.011002 0.112491 0.033910 10 0.057128 0.029474 0.011002 0.112491 0.033910 11 0.171876 0.038606 0.255276 0.087467 0.193406 12 0.171876 0.038606 0.255276 0.087467 0.193406 13 0.032763 0.004281 0.125229 0.053996 0.077530 14 0.032763 0.004281 0.125229 0.053996 0.077530 15 0.145275 0.039501 0.246139 0.115495 0.175957 16 0.145275 0.039501 0.246139 0.115495 0.175957 17 0.049569 0.002313 0.114782 0.040885 0.114446 18 0.049569 0.002313 0.114782 0.040885 0.114446 19 0.044275 0.020506 0.070130 0.039832 0.001591 20 0.044275 0.020506 0.070130 0.039832 0.001591 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126382 0.106788 0.211505 0.007475 0.035959 2 0.126382 0.106788 0.211505 0.007475 0.035959 3 0.125783 0.217076 0.043952 0.026783 0.346932 4 0.125783 0.217076 0.043952 0.026783 0.346932 5 0.096061 0.184652 0.209334 0.064691 0.256140 6 0.096061 0.184652 0.209334 0.064691 0.256140 7 0.027741 0.162304 0.005653 0.000022 0.183720 8 0.027741 0.162304 0.005653 0.000022 0.183720 9 0.009674 0.161787 0.059914 0.036085 0.136243 10 0.009674 0.161787 0.059914 0.036085 0.136243 11 0.205387 0.056809 0.100093 0.222658 0.012793 12 0.205387 0.056809 0.100093 0.222658 0.012793 13 0.082022 0.001890 0.000273 0.071123 0.000333 14 0.082022 0.001890 0.000273 0.071123 0.000333 15 0.196969 0.073661 0.206484 0.361806 0.018448 16 0.196969 0.073661 0.206484 0.361806 0.018448 17 0.014829 0.009721 0.137256 0.000604 0.008723 18 0.014829 0.009721 0.137256 0.000604 0.008723 19 0.115151 0.025313 0.025537 0.208752 0.000709 20 0.115151 0.025313 0.025537 0.208752 0.000709 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.161099 0.027088 0.333654 0.178432 0.241044 2 0.161099 0.027088 0.333654 0.178432 0.241044 3 0.167901 0.099780 0.279338 0.015235 0.234186 4 0.167901 0.099780 0.279338 0.015235 0.234186 5 0.118199 0.067053 0.278160 0.047209 0.172749 6 0.118199 0.067053 0.278160 0.047209 0.172749 7 0.000233 0.062271 0.000000 0.004440 0.047627 8 0.000233 0.062271 0.000000 0.004440 0.047627 9 0.005311 0.000017 0.000000 0.005543 0.183457 10 0.005311 0.000017 0.000000 0.005543 0.183457 11 0.208809 0.143604 0.080951 0.205139 0.068865 12 0.208809 0.143604 0.080951 0.205139 0.068865 13 0.064149 0.102665 0.000000 0.152724 0.000830 14 0.064149 0.102665 0.000000 0.152724 0.000830 15 0.202357 0.258373 0.027897 0.159914 0.037352 16 0.202357 0.258373 0.027897 0.159914 0.037352 17 0.011900 0.186394 0.000000 0.120115 0.000025 18 0.011900 0.186394 0.000000 0.120115 0.000025 19 0.060042 0.052753 0.000000 0.111249 0.013864 20 0.060042 0.052753 0.000000 0.111249 0.013864 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202225 0.268275 0.002780 0.000013 0.386395 2 0.202225 0.268275 0.002780 0.000013 0.386395 3 0.118248 0.040514 0.063391 0.497778 0.121974 4 0.118248 0.040514 0.063391 0.497778 0.121974 5 0.186159 0.038804 0.063190 0.502194 0.119927 6 0.186159 0.038804 0.063190 0.502194 0.119927 7 0.105131 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005621 60 H 20 S -0.010147 -0.014983 -0.000658 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607993 47 C 15 S 0.000000 2.070646 48 C 15 S 0.000000 -0.051566 0.779682 49 C 15 X 0.000000 0.000000 0.000000 0.614118 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617832 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011724 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001652 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016270 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006886 0.137993 0.007322 0.253942 58 H 18 S 0.002153 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006921 0.140886 0.236121 0.024289 60 H 20 S -0.005621 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820178 52 C 16 S 0.000000 2.070646 53 C 16 S 0.000000 -0.051566 0.779682 54 C 16 X 0.000000 0.000000 0.000000 0.614118 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617832 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006886 0.137993 0.007322 0.253942 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006921 0.140886 0.236121 0.024289 56 57 58 59 60 56 C 16 Z 0.820178 57 H 17 S 0.000000 0.597477 58 H 18 S 0.000000 0.000000 0.597477 59 H 19 S 0.000000 -0.024504 0.000000 0.595508 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595508 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12316 1.02535 3 C 1 X 0.93643 0.98161 4 C 1 Y 0.95384 1.00634 5 C 1 Z 0.99112 0.99023 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12316 1.02535 8 C 2 X 0.93643 0.98161 9 C 2 Y 0.95384 1.00634 10 C 2 Z 0.99112 0.99023 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13325 1.02155 13 C 3 X 0.95924 1.01257 14 C 3 Y 0.97421 1.00954 15 C 3 Z 1.00300 1.00330 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13325 1.02155 18 C 4 X 0.95924 1.01257 19 C 4 Y 0.97421 1.00954 20 C 4 Z 1.00300 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13133 1.01937 23 C 5 X 0.96766 1.01449 24 C 5 Y 0.96973 1.01121 25 C 5 Z 1.00228 1.00265 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13133 1.01937 28 C 6 X 0.96766 1.01449 29 C 6 Y 0.96973 1.01121 30 C 6 Z 1.00228 1.00265 31 H 7 S 0.93886 0.97058 32 H 8 S 0.93886 0.97058 33 H 9 S 0.93663 0.96834 34 H 10 S 0.93663 0.96834 35 C 11 S 1.99289 1.98686 36 C 11 S 1.13886 1.02610 37 C 11 X 0.94416 0.99446 38 C 11 Y 0.98750 1.02272 39 C 11 Z 0.99361 0.99303 40 C 12 S 1.99289 1.98686 41 C 12 S 1.13886 1.02610 42 C 12 X 0.94416 0.99446 43 C 12 Y 0.98750 1.02272 44 C 12 Z 0.99361 0.99303 45 H 13 S 0.93922 0.97107 46 H 14 S 0.93922 0.97107 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98965 1.02933 50 C 15 Y 0.99105 1.02753 51 C 15 Z 1.01000 1.01078 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98965 1.02933 55 C 16 Y 0.99105 1.02753 56 C 16 Z 1.01000 1.01078 57 H 17 S 0.93770 0.96726 58 H 18 S 0.93770 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590050 2 -0.0104812 4.7590050 3 0.5032032 -0.0294752 4.7810571 4 -0.0294752 0.5032032 -0.0122144 4.7810571 5 -0.0292267 0.5020563 0.5156612 -0.0334143 4.7772345 6 0.5020563 -0.0292267 -0.0334143 0.5156612 -0.0115390 7 -0.0263673 0.0014148 0.3948866 0.0000421 -0.0263380 8 0.0014148 -0.0263673 0.0000421 0.3948866 0.0014375 9 0.0014145 -0.0254423 -0.0265075 0.0014413 0.3949926 10 -0.0254423 0.0014145 0.0014413 -0.0265075 0.0000340 11 0.0000153 0.4045085 0.0007960 -0.0296609 -0.0247387 12 0.4045085 0.0000153 -0.0296609 0.0007960 0.0008684 13 -0.0000008 -0.0264471 -0.0000180 -0.0040258 0.0010868 14 -0.0264471 -0.0000008 -0.0040258 -0.0000180 0.0000238 15 0.0000001 -0.0247070 0.0000135 0.0007154 -0.0037162 16 -0.0247070 0.0000001 0.0007154 0.0000135 -0.0000076 17 -0.0000003 -0.0036048 -0.0000084 0.0000139 -0.0006800 18 -0.0036048 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013575 0.0000001 -0.0000166 0.0000141 20 0.0013575 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7772345 7 0.0014375 0.6016620 8 -0.0263380 0.0000020 0.6016620 9 0.0000340 -0.0041727 -0.0000364 0.5992584 10 0.3949926 -0.0000364 -0.0041727 0.0000021 0.5992584 11 0.0008684 -0.0000150 -0.0042119 -0.0031566 -0.0000161 12 -0.0247387 -0.0042119 -0.0000150 -0.0000161 -0.0031566 13 0.0000238 0.0000004 0.0005221 0.0000205 -0.0000014 14 0.0010868 0.0005221 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007791 0.0000001 16 -0.0037162 0.0000373 0.0000001 0.0000001 -0.0007791 17 -0.0000005 0.0000023 0.0000008 -0.0004055 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004055 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669468 12 0.0000001 4.7669468 13 0.3929757 0.0000000 0.6079931 14 0.0000000 0.3929757 0.0000000 0.6079931 15 0.6034307 0.0000000 -0.0294449 0.0000000 4.7993235 16 0.0000000 0.6034307 0.0000000 -0.0294449 0.0000000 17 -0.0251188 0.0000000 0.0021531 0.0000000 0.3923709 18 0.0000000 -0.0251188 0.0000000 0.0021531 0.0000000 19 -0.0256040 0.0000000 -0.0056209 0.0000000 0.3943762 20 0.0000000 -0.0256040 0.0000000 -0.0056209 0.0000000 16 17 18 19 20 16 4.7993235 17 0.0000000 0.5974768 18 0.3923709 0.0000000 0.5974768 19 0.0000000 -0.0245045 0.0000000 0.5955078 20 0.3943762 0.0000000 -0.0245045 0.0000000 0.5955078 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997223 5.989834 1 C 5.997223 0.002777 5.989834 0.010166 2 C 5.997223 5.989834 2 C 5.997223 0.002777 5.989834 0.010166 3 C 6.062489 6.033746 3 C 6.062489 -0.062489 6.033746 -0.033746 4 C 6.062489 6.033746 4 C 6.062489 -0.062489 6.033746 -0.033746 5 C 6.063748 6.034457 5 C 6.063748 -0.063748 6.034457 -0.034457 6 C 6.063748 6.034457 6 C 6.063748 -0.063748 6.034457 -0.034457 7 H 0.938864 0.970585 7 H 0.938864 0.061136 0.970585 0.029415 8 H 0.938864 0.970585 8 H 0.938864 0.061136 0.970585 0.029415 9 H 0.936635 0.968336 9 H 0.936635 0.063365 0.968336 0.031664 10 H 0.936635 0.968336 10 H 0.936635 0.063365 0.968336 0.031664 11 C 6.057020 6.023175 11 C 6.057020 -0.057020 6.023175 -0.023175 12 C 6.057020 6.023175 12 C 6.057020 -0.057020 6.023175 -0.023175 13 H 0.939217 0.971069 13 H 0.939217 0.060783 0.971069 0.028931 14 H 0.939217 0.971069 14 H 0.939217 0.060783 0.971069 0.028931 15 C 6.131613 6.075386 15 C 6.131613 -0.131613 6.075386 -0.075386 16 C 6.131613 6.075386 16 C 6.131613 -0.131613 6.075386 -0.075386 17 H 0.937695 0.967262 17 H 0.937695 0.062305 0.967262 0.032738 18 H 0.937695 0.967262 18 H 0.937695 0.062305 0.967262 0.032738 19 H 0.935496 0.966150 19 H 0.935496 0.064504 0.966150 0.033850 20 H 0.935496 0.966150 20 H 0.935496 0.064504 0.966150 0.033850 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182752 IEMW = 5188242 IDENSA = 5188917 IDENSB = 5190747 LAST = 5192576 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 3.65 , TOTAL = 16.7 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 1.92%, TOTAL = 14.84% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 16.7 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 14.89% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 15:29:53 LT 19-MAR-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp2.out0000664000175000017500000005135012106006162021070 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 11:50:48 LT 24-FEB-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf mplevl=2 INPUT CARD> runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> INPUT CARD> 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 130.709321 4.251943 ( 0.154329) 1 S 2 23.808866 4.112294 ( 0.535328) 1 S 3 6.443608 1.281623 ( 0.444635) 2 L 4 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 2 L 5 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 2 L 6 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) H 3 S 7 3.425251 0.276934 ( 0.154329) 3 S 8 0.623914 0.267839 ( 0.535328) 3 S 9 0.168855 0.083474 ( 0.444635) H 4 S 10 3.425251 0.276934 ( 0.154329) 4 S 11 0.623914 0.267839 ( 0.535328) 4 S 12 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 4 TOTAL NUMBER OF BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =ZMT ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------- MP2 CONTROL INFORMATION ----------------------- NCORE = 1 CUTOFF = 1.00E-09 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F DIRECT = F PACKAO = T MNRECL = 20000 SPARSE = AUTO OSPT = NONE NUMBER OF CORE ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 36.10%, TOTAL = 60.17% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 59.92% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2464 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 59.47% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 57.01% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 7938 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.798153925 -74.798153925 0.585814625 0.000000000 2 1 0 -74.949987848 -0.151833923 0.180197674 0.000000000 3 2 0 -74.962690526 -0.012702678 0.060203035 0.000000000 4 3 0 -74.964083458 -0.001392933 0.020782027 0.000000000 5 4 0 -74.964285391 -0.000201932 0.007719362 0.000000000 6 0 0 -74.964320527 -0.000035136 0.005106733 0.000000000 7 1 0 -74.964328783 -0.000008256 0.000126896 0.000000000 8 2 0 -74.964328790 -0.000000007 0.000045747 0.000000000 9 3 0 -74.964328791 -0.000000001 0.000017697 0.000000000 10 4 0 -74.964328791 0.000000000 0.000007301 0.000000000 11 5 0 -74.964328791 0.000000000 0.000003237 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -74.9643287914 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521394 0.000000 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774268 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289063 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289063 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732625 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808915 7 H 3 S -0.775801 0.808915 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 314.64%, TOTAL = 74.41% -------------------------- ---------------------------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.DUPUIS,C.DANIEL,A.MARQUEZ -------------------------- ---------------------------------------------- NCORE= 1 NOCC= 5 NAOS= 7 MEMORY REQUIREMENTS FOR SEGMENTED MP2 TRANSFORMATION MINIMUM= 10409 WORDS, USING 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 10997 WORDS, MAKING ONLY 1 INTEGRAL PASS CHOOSING THE SEGMENTED MP2 TRANSFORMATION... NUMBER OF MOS/PASS = 4 NUMBER OF PASSES = 1 MEMORY USED = 10997 WORDS. PASS # 1 TOOK 0.00 SECONDS. DONE WITH PARTIAL TRANSFORMATION (PQ|RS) TO (IA|JB) RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -74.9643287914 E(1)= 0.0 E(2)= -0.0379533037 E(MP2)= -75.0022820951 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 67.00% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401714199 TWO ELECTRON ENERGY = 37.9888357200 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287914 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888357200 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570308169 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811881883 TOTAL KINETIC ENERGY = 74.5168593970 VIRIAL RATIO (V/T) = 2.0060049417 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8624990788 BARE H ENERGY= -121.8401714199 ELECTRONIC ENERGY = -83.8513352494 KINETIC ENERGY= 74.5168593970 N-N REPULSION= 8.8870069086 TOTAL ENERGY= -74.9643283408 SIGMA PART(1+2)= -76.0328764967 (K,V1,2)= 69.4593969449 -176.4390796761 30.9468062344 PI PART(1+2)= -7.8184587527 (K,V1,2)= 5.0574624520 -19.9179511408 7.0420299361 SIGMA SKELETON, ERROR= -67.1458695881 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001247 1.630155 1.056437 1.651376 2.000000 2 -0.000623 0.184923 0.471782 0.174312 0.000000 3 -0.000623 0.184923 0.471782 0.174312 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69743 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244427 2 0.2573860 0.6146364 3 0.2573860 -0.0416298 0.6146364 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.958 1 3 0.990 0.958 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.917 1.917 0.000 2 H 0.971 0.971 0.000 3 H 0.971 0.971 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673512 0.000000 1.673512 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.51% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.25% I/O STATISTICS: DATA READ TOTAL = 0.507 MB, DATA WRITTEN TOTAL = 0.607 MB 197289 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 11:50:48 LT 24-FEB-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_td_trplet.out0000664000175000017500000043611012106006162022025 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium 4 / Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 15, Model 4, Stepping 3 CPU Brand String : Intel(R) Pentium(R) 4 CPU 3.20GHz CPU Features : CMOV, MMX, SSE, SSE2, HTT, CID, MWAIT, SSE3, EM64T Data cache size : L1 16 KB, L2 2048 KB, L3 0 KB CPU frequency is : 3200.190 MHz Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF GAMESS BEGUN 17:10:26 LT 16-NOV-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF CITYP=TDDFT INPUT CARD> DFTTYP=B3LYP $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $TDDFT NSTATE=5 MULT=3 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE WARNING: HTT IS ENABLED, PHYSICALLY UNIQUE MASK IS 0x00000002 BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =TDDFT DFTTYP=B3LYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 --------------------------------- TDDFT PROGRAM CONTROL INFORMATION --------------------------------- NACORE = 10 NBCORE = 10 NSTATE = 5 ISTATE = 1 MULT = 3 DIAGZN = DAVID MXVEC = 80 NDAVIT = 50 DAVCVG = 3.00E-05 NGSVEC = 10 TDA = F MNMEOP = F RDTDVC = F ISTSYM = 0 NUMBER OF CORE -A- ORBITALS = 10 NUMBER OF CORE -B- ORBITALS = 10 NUMBER OF OCC. -A- ORBITALS = 35 NUMBER OF OCC. -B- ORBITALS = 35 NUMBER OF MOLECULAR ORBITALS = 60 NUMBER OF BASIS FUNCTIONS = 60 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.74 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 6.29%, TOTAL = 10.49% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 44.69%, TOTAL = 14.71% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46220 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=AG 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 89.18%, TOTAL = 20.38% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35213 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3980 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1306 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3303 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1298 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1298 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352579 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.42 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.47 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 89.20%, TOTAL = 43.75% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR SCF STEP= 271319 WORDS. XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -381.943268310 -381.943268310 0.273900059 0.711351859 2 1 0 -382.274665177 -0.331396868 0.119589337 0.048595328 3 2 0 -382.297616979 -0.022951802 0.086417119 0.026573248 4 3 0 -382.297557383 0.000059596 0.044000523 0.028356931 5 4 0 -382.300398496 -0.002841113 0.002115642 0.001305617 6 5 0 -382.300404864 -0.000006368 0.000705250 0.000498451 7 6 0 -382.300405957 -0.000001093 0.000123967 0.000097223 8 7 0 -382.300406020 -0.000000063 0.000012849 0.000006174 9 8 0 -382.300406020 0.000000000 0.000006349 0.000004787 10 9 0 -382.300406020 0.000000000 0.000000530 0.000000495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.2 SECONDS ( 1.3 SEC/ITER) OF THE ABOVE TIME, DFT PART= 12.9 SECONDS ( 1.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -382.3004060197 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -46.8893934863 INTEGRATED TOTAL ELECTRON NUMBER IS 69.9998572351 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0205 -10.0204 -10.0085 -10.0085 -10.0068 BU AG BU AG BU 1 C 1 S 0.699371 0.699354 -0.028411 0.028648 -0.023283 2 C 1 S 0.032201 0.031997 0.004144 -0.004070 0.008428 3 C 1 X -0.001177 -0.000889 0.004150 -0.004126 -0.002885 4 C 1 Y 0.000066 0.000009 -0.000641 0.000634 0.002214 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.699371 0.699354 0.028411 0.028648 0.023283 7 C 2 S -0.032201 0.031997 -0.004144 -0.004070 -0.008428 8 C 2 X -0.001177 0.000889 0.004150 0.004126 -0.002885 9 C 2 Y 0.000066 -0.000009 -0.000641 -0.000634 0.002214 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.015815 -0.016674 0.006362 -0.009845 -0.308258 12 C 3 S -0.008014 -0.007182 0.000418 -0.000516 -0.020273 13 C 3 X -0.002671 -0.003042 0.000013 -0.000051 0.004255 14 C 3 Y -0.003609 -0.003439 0.000130 -0.000203 -0.001148 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.015815 -0.016674 -0.006362 -0.009845 0.308258 17 C 4 S 0.008014 -0.007182 -0.000418 -0.000516 0.020273 18 C 4 X -0.002671 0.003042 0.000013 0.000051 0.004255 19 C 4 Y -0.003609 0.003439 0.000130 0.000203 -0.001148 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.016393 -0.017011 -0.005189 -0.008532 0.628068 22 C 5 S 0.007994 -0.007136 -0.000312 -0.000365 0.031573 23 C 5 X -0.001368 0.001786 -0.000059 -0.000022 0.002785 24 C 5 Y 0.004252 -0.004173 -0.000136 -0.000214 0.000419 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S -0.016393 -0.017011 0.005189 -0.008532 -0.628068 27 C 6 S -0.007994 -0.007136 0.000312 -0.000365 -0.031573 28 C 6 X -0.001368 -0.001786 -0.000059 0.000022 0.002785 29 C 6 Y 0.004252 0.004173 -0.000136 0.000214 0.000419 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000336 0.000207 -0.000055 0.000066 0.003043 32 H 8 S -0.000336 0.000207 0.000055 0.000066 -0.003043 33 H 9 S -0.000335 0.000210 -0.000091 -0.000086 -0.005915 34 H 10 S 0.000335 0.000210 0.000091 -0.000086 0.005915 35 C 11 S 0.027626 -0.028040 0.699856 0.699775 0.006603 36 C 11 S 0.006782 -0.006859 0.031343 0.031322 0.000480 37 C 11 X 0.003965 -0.004008 -0.001340 -0.001352 -0.000003 38 C 11 Y -0.000907 0.000915 -0.000821 -0.000819 -0.000051 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.027626 -0.028040 -0.699856 0.699775 -0.006603 41 C 12 S -0.006782 -0.006859 -0.031343 0.031322 -0.000480 42 C 12 X 0.003965 0.004008 -0.001340 0.001352 -0.000003 43 C 12 Y -0.000907 -0.000915 -0.000821 0.000819 -0.000051 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.000340 0.000352 -0.006586 -0.006583 -0.000118 46 H 14 S 0.000340 0.000352 0.006586 -0.006583 0.000118 47 C 15 S -0.000099 0.000112 -0.003592 -0.003585 -0.000889 48 C 15 S -0.000507 0.000511 -0.007905 -0.007903 -0.000207 49 C 15 X -0.000296 0.000303 -0.003507 -0.003505 -0.000114 50 C 15 Y 0.000010 -0.000010 -0.003110 -0.003110 0.000011 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000099 0.000112 0.003592 -0.003585 0.000889 53 C 16 S 0.000507 0.000511 0.007905 -0.007903 0.000207 54 C 16 X -0.000296 -0.000303 -0.003507 0.003505 -0.000114 55 C 16 Y 0.000010 0.000010 -0.003110 0.003110 0.000011 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000157 -0.000149 0.000169 0.000169 0.000159 58 H 18 S -0.000157 -0.000149 -0.000169 0.000169 -0.000159 59 H 19 S 0.000029 -0.000028 0.000204 0.000205 -0.000013 60 H 20 S -0.000029 -0.000028 -0.000204 0.000205 0.000013 6 7 8 9 10 -10.0067 -10.0061 -10.0059 -9.9926 -9.9926 AG BU AG BU AG 1 C 1 S 0.007150 0.007540 0.024729 -0.000072 0.000071 2 C 1 S -0.002182 -0.002884 -0.007802 -0.000222 0.000221 3 C 1 X -0.000019 0.001891 0.003235 -0.000086 0.000084 4 C 1 Y -0.005288 0.004744 0.000937 0.000011 -0.000010 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.007150 -0.007540 0.024729 0.000072 0.000071 7 C 2 S -0.002182 0.002884 -0.007802 0.000222 0.000221 8 C 2 X 0.000019 0.001891 -0.003235 -0.000086 -0.000084 9 C 2 Y 0.005288 0.004744 -0.000937 0.000011 0.000010 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.342507 0.628662 0.610673 -0.000284 0.000595 12 C 3 S -0.021401 0.025393 0.024124 0.000008 -0.000075 13 C 3 X 0.004100 0.001452 0.001769 0.000086 -0.000027 14 C 3 Y -0.001083 0.000582 0.000119 0.000010 -0.000021 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.342507 -0.628662 0.610673 0.000284 0.000595 17 C 4 S -0.021401 -0.025393 0.024124 -0.000008 -0.000075 18 C 4 X -0.004100 0.001452 -0.001769 0.000086 0.000027 19 C 4 Y 0.001083 0.000582 -0.000119 0.000010 0.000021 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.610443 0.309458 0.342929 0.000838 0.000882 22 C 5 S 0.030848 0.007728 0.009488 -0.000007 -0.000026 23 C 5 X 0.002804 -0.003612 -0.003567 0.000111 0.000096 24 C 5 Y 0.000138 0.000935 0.000710 -0.000005 -0.000001 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.610443 -0.309458 0.342929 -0.000838 0.000882 27 C 6 S 0.030848 -0.007728 0.009488 0.000007 -0.000026 28 C 6 X -0.002804 -0.003612 0.003567 0.000111 -0.000096 29 C 6 Y -0.000138 0.000935 -0.000710 -0.000005 0.000001 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.003268 -0.005708 -0.005718 0.000010 -0.000015 32 H 8 S 0.003268 0.005708 -0.005718 -0.000010 -0.000015 33 H 9 S -0.005780 -0.002672 -0.003190 0.000093 0.000093 34 H 10 S -0.005780 0.002672 -0.003190 -0.000093 0.000093 35 C 11 S 0.002348 -0.003155 0.011868 0.004410 0.004413 36 C 11 S 0.000112 -0.000217 0.000574 -0.007565 -0.007564 37 C 11 X -0.000049 0.000027 -0.000153 0.003454 0.003454 38 C 11 Y -0.000089 0.000028 -0.000017 0.003141 0.003141 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.002348 0.003155 0.011868 -0.004410 0.004413 41 C 12 S 0.000112 0.000217 0.000574 0.007565 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0.348074 0.063870 -0.412423 18 C 4 X 0.333899 0.452154 -0.119343 -0.532727 -0.235347 19 C 4 Y -0.252782 0.116253 -0.203202 -0.246962 0.589044 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.029755 0.019931 0.016699 0.008505 0.061185 22 C 5 S -0.207970 -0.148209 -0.131936 -0.061956 -0.461573 23 C 5 X -0.244655 -0.476423 0.214142 0.410431 -0.385677 24 C 5 Y 0.198618 0.040136 -0.030798 -0.441080 -0.528872 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.029755 0.019931 -0.016699 0.008505 -0.061185 27 C 6 S -0.207970 -0.148209 0.131936 -0.061956 0.461573 28 C 6 X 0.244655 0.476423 0.214142 -0.410431 -0.385677 29 C 6 Y -0.198618 -0.040136 -0.030798 0.441080 -0.528872 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.202406 -0.034167 0.019301 0.007032 0.268961 32 H 8 S 0.202406 -0.034167 -0.019301 0.007032 -0.268961 33 H 9 S 0.102272 -0.156799 0.100589 -0.043819 -0.273317 34 H 10 S 0.102272 -0.156799 -0.100589 -0.043819 0.273317 35 C 11 S 0.034371 0.054014 0.067568 0.031979 -0.009395 36 C 11 S -0.241456 -0.435145 -0.537139 -0.267230 0.051074 37 C 11 X -0.245716 0.641932 0.497106 0.345658 0.346094 38 C 11 Y 0.544807 0.176831 0.608600 0.445350 -0.003982 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.034371 0.054014 -0.067568 0.031979 0.009395 41 C 12 S -0.241456 -0.435145 0.537139 -0.267230 -0.051074 42 C 12 X 0.245716 -0.641932 0.497106 -0.345658 0.346094 43 C 12 Y -0.544807 -0.176831 0.608600 -0.445350 -0.003982 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.341668 0.132424 -0.146733 -0.150080 0.043045 46 H 14 S -0.341668 0.132424 0.146733 -0.150080 -0.043045 47 C 15 S -0.026650 -0.056878 -0.075408 -0.045223 -0.010855 48 C 15 S 0.200159 0.443576 0.596960 0.371438 0.097094 49 C 15 X 0.517227 0.275854 0.554200 0.342158 0.017919 50 C 15 Y -0.254236 0.573073 0.429017 0.279734 0.215746 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.026650 -0.056878 0.075408 -0.045223 0.010855 53 C 16 S 0.200159 0.443576 -0.596960 0.371438 -0.097094 54 C 16 X -0.517227 -0.275854 0.554200 -0.342158 0.017919 55 C 16 Y 0.254236 -0.573073 0.429017 -0.279734 0.215746 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.337856 0.219527 0.019104 0.035055 0.127621 58 H 18 S -0.337856 0.219527 -0.019104 0.035055 -0.127621 59 H 19 S 0.349390 -0.088639 0.076356 0.043280 -0.058797 60 H 20 S 0.349390 -0.088639 -0.076356 0.043280 0.058797 WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF DFT CALCULATION ...... CPU TIME: STEP = 13.22 , TOTAL = 13.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 13.57 , TOTAL = 15.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 97.44%, TOTAL = 92.44% ---------------------------------- properties for the R-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.5838988193 TWO ELECTRON ENERGY = 578.1574912928 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -382.3004060197 ELECTRON-ELECTRON POTENTIAL ENERGY = 578.1574912928 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.8810651731 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -758.5975723736 TOTAL KINETIC ENERGY = 376.2971663538 VIRIAL RATIO (V/T) = 2.0159534544 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999567 0.999421 0.001006 0.001039 0.000037 2 0.999567 0.999421 0.001006 0.001039 0.000037 3 -0.000322 -0.000264 0.000081 0.000196 0.194030 4 -0.000322 -0.000264 0.000081 0.000196 0.194030 5 -0.000280 -0.000233 0.000053 0.000146 0.806470 6 -0.000280 -0.000233 0.000053 0.000146 0.806470 7 0.000002 0.000001 0.000000 0.000000 -0.000112 8 0.000002 0.000001 0.000000 0.000000 -0.000112 9 0.000002 0.000001 0.000000 0.000000 -0.000517 10 0.000002 0.000001 0.000000 0.000000 -0.000517 11 0.001030 0.001073 1.000632 1.000390 0.000092 12 0.001030 0.001073 1.000632 1.000390 0.000092 13 0.000001 0.000001 -0.000666 -0.000666 0.000000 14 0.000001 0.000001 -0.000666 -0.000666 0.000000 15 0.000000 0.000000 -0.001109 -0.001109 0.000001 16 0.000000 0.000000 -0.001109 -0.001109 0.000001 17 0.000000 0.000000 0.000002 0.000002 0.000000 18 0.000000 0.000000 0.000002 0.000002 0.000000 19 0.000000 0.000000 0.000002 0.000002 0.000000 20 0.000000 0.000000 0.000002 0.000002 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000568 -0.000597 0.000128 0.000001 0.000001 2 -0.000568 -0.000597 0.000128 0.000001 0.000001 3 0.239497 0.806852 0.761226 0.000000 0.000001 4 0.239497 0.806852 0.761226 0.000000 0.000001 5 0.761680 0.194409 0.239078 0.000001 0.000001 6 0.761680 0.194409 0.239078 0.000001 0.000001 7 -0.000135 -0.000543 -0.000534 0.000000 0.000000 8 -0.000135 -0.000543 -0.000534 0.000000 0.000000 9 -0.000486 -0.000142 -0.000187 0.000000 0.000000 10 -0.000486 -0.000142 -0.000187 0.000000 0.000000 11 0.000012 0.000021 0.000288 -0.001109 -0.001109 12 0.000012 0.000021 0.000288 -0.001109 -0.001109 13 0.000000 0.000000 -0.000001 0.000001 0.000001 14 0.000000 0.000000 -0.000001 0.000001 0.000001 15 0.000000 0.000000 0.000001 1.002434 1.002433 16 0.000000 0.000000 0.000001 1.002434 1.002433 17 0.000000 0.000000 0.000000 -0.000664 -0.000664 18 0.000000 0.000000 0.000000 -0.000664 -0.000664 19 0.000000 0.000000 0.000000 -0.000665 -0.000665 20 0.000000 0.000000 0.000000 -0.000665 -0.000665 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.316179 0.262559 0.058548 0.101611 0.233677 2 0.316179 0.262559 0.058548 0.101611 0.233677 3 0.277945 0.065483 0.052211 0.413123 0.092936 4 0.277945 0.065483 0.052211 0.413123 0.092936 5 0.277193 0.073922 0.047485 0.354626 0.148057 6 0.277193 0.073922 0.047485 0.354626 0.148057 7 0.017566 0.005623 0.002769 0.063731 0.005966 8 0.017566 0.005623 0.002769 0.063731 0.005966 9 0.017645 0.007505 0.001152 0.052923 0.016350 10 0.017645 0.007505 0.001152 0.052923 0.016350 11 0.066888 0.323636 0.362503 0.006144 0.153504 12 0.066888 0.323636 0.362503 0.006144 0.153504 13 0.005461 0.034839 0.040557 0.000816 0.008236 14 0.005461 0.034839 0.040557 0.000816 0.008236 15 0.018517 0.192137 0.357812 0.004961 0.262464 16 0.018517 0.192137 0.357812 0.004961 0.262464 17 0.001726 0.018912 0.037684 0.001562 0.032450 18 0.001726 0.018912 0.037684 0.001562 0.032450 19 0.000879 0.015386 0.039278 0.000502 0.046360 20 0.000879 0.015386 0.039278 0.000502 0.046360 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200538 0.230739 0.084606 0.126474 0.091431 2 0.200538 0.230739 0.084606 0.126474 0.091431 3 0.136928 0.275307 0.043602 0.172292 0.140377 4 0.136928 0.275307 0.043602 0.172292 0.140377 5 0.161330 0.226998 0.045186 0.238616 0.090685 6 0.161330 0.226998 0.045186 0.238616 0.090685 7 0.003315 0.124717 0.007849 0.041414 0.058606 8 0.003315 0.124717 0.007849 0.041414 0.058606 9 0.057661 0.023684 0.010794 0.116856 0.025553 10 0.057661 0.023684 0.010794 0.116856 0.025553 11 0.170678 0.043022 0.260260 0.078298 0.204988 12 0.170678 0.043022 0.260260 0.078298 0.204988 13 0.032897 0.004477 0.122435 0.043961 0.080380 14 0.032897 0.004477 0.122435 0.043961 0.080380 15 0.145753 0.046084 0.247903 0.109995 0.190002 16 0.145753 0.046084 0.247903 0.109995 0.190002 17 0.049103 0.002519 0.112399 0.033476 0.117267 18 0.049103 0.002519 0.112399 0.033476 0.117267 19 0.041796 0.022453 0.064967 0.038619 0.000710 20 0.041796 0.022453 0.064967 0.038619 0.000710 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.130581 0.113282 0.214186 0.008637 0.041156 2 0.130581 0.113282 0.214186 0.008637 0.041156 3 0.127052 0.220081 0.045403 0.028495 0.353091 4 0.127052 0.220081 0.045403 0.028495 0.353091 5 0.097246 0.182384 0.215112 0.067983 0.255849 6 0.097246 0.182384 0.215112 0.067983 0.255849 7 0.022863 0.161336 0.008644 0.000119 0.175035 8 0.022863 0.161336 0.008644 0.000119 0.175035 9 0.007235 0.152061 0.066393 0.035428 0.130247 10 0.007235 0.152061 0.066393 0.035428 0.130247 11 0.208027 0.063118 0.097816 0.224897 0.015218 12 0.208027 0.063118 0.097816 0.224897 0.015218 13 0.073373 0.003135 0.000291 0.066118 0.000072 14 0.073373 0.003135 0.000291 0.066118 0.000072 15 0.206334 0.073285 0.199674 0.366123 0.020617 16 0.206334 0.073285 0.199674 0.366123 0.020617 17 0.012574 0.012345 0.128069 0.000697 0.008518 18 0.012574 0.012345 0.128069 0.000697 0.008518 19 0.114714 0.018974 0.024414 0.201504 0.000197 20 0.114714 0.018974 0.024414 0.201504 0.000197 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154521 0.029826 0.342673 0.174504 0.235101 2 0.154521 0.029826 0.342673 0.174504 0.235101 3 0.165455 0.102562 0.272932 0.015349 0.235835 4 0.165455 0.102562 0.272932 0.015349 0.235835 5 0.124005 0.069727 0.271846 0.046647 0.163221 6 0.124005 0.069727 0.271846 0.046647 0.163221 7 0.001198 0.062425 0.000000 0.004107 0.031231 8 0.001198 0.062425 0.000000 0.004107 0.031231 9 0.007117 0.000014 0.000000 0.004572 0.179904 10 0.007117 0.000014 0.000000 0.004572 0.179904 11 0.208304 0.148257 0.087314 0.199993 0.091237 12 0.208304 0.148257 0.087314 0.199993 0.091237 13 0.062024 0.101609 0.000000 0.155162 0.000000 14 0.062024 0.101609 0.000000 0.155162 0.000000 15 0.205579 0.255121 0.025234 0.162982 0.042104 16 0.205579 0.255121 0.025234 0.162982 0.042104 17 0.009191 0.179643 0.000000 0.124955 0.000513 18 0.009191 0.179643 0.000000 0.124955 0.000513 19 0.062606 0.050816 0.000000 0.111728 0.020853 20 0.062606 0.050816 0.000000 0.111728 0.020853 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202689 0.316932 0.000781 0.000079 0.332102 2 0.202689 0.316932 0.000781 0.000079 0.332102 3 0.113009 0.045948 0.072963 0.506247 0.103652 4 0.113009 0.045948 0.072963 0.506247 0.103652 5 0.191519 0.047527 0.070823 0.493498 0.117645 6 0.191519 0.047527 0.070823 0.493498 0.117645 7 0.122304 0.000000 0.000000 0.000000 0.000000 8 0.122304 0.000000 0.000000 0.000000 0.000000 9 0.006069 0.000000 0.000000 0.000000 0.000000 10 0.006069 0.000000 0.000000 0.000000 0.000000 11 0.153434 0.381840 0.419851 0.000006 0.107824 12 0.153434 0.381840 0.419851 0.000006 0.107824 13 0.085662 0.000000 0.000000 0.000000 0.000000 14 0.085662 0.000000 0.000000 0.000000 0.000000 15 0.044974 0.207754 0.435583 0.000169 0.338776 16 0.044974 0.207754 0.435583 0.000169 0.338776 17 0.038232 0.000000 0.000000 0.000000 0.000000 18 0.038232 0.000000 0.000000 0.000000 0.000000 19 0.042108 0.000000 0.000000 0.000000 0.000000 20 0.042108 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99056 1.98501 2 C 1 S 1.13043 1.03039 3 C 1 X 0.93590 0.98125 4 C 1 Y 0.95398 1.00655 5 C 1 Z 0.99257 0.99161 6 C 2 S 1.99056 1.98501 7 C 2 S 1.13043 1.03039 8 C 2 X 0.93590 0.98125 9 C 2 Y 0.95398 1.00655 10 C 2 Z 0.99257 0.99161 11 C 3 S 1.99071 1.98555 12 C 3 S 1.14359 1.02820 13 C 3 X 0.96020 1.01341 14 C 3 Y 0.98333 1.01660 15 C 3 Z 1.00174 1.00208 16 C 4 S 1.99071 1.98555 17 C 4 S 1.14359 1.02820 18 C 4 X 0.96020 1.01341 19 C 4 Y 0.98333 1.01660 20 C 4 Z 1.00174 1.00208 21 C 5 S 1.99068 1.98550 22 C 5 S 1.14144 1.02580 23 C 5 X 0.97119 1.01732 24 C 5 Y 0.97581 1.01599 25 C 5 Z 1.00134 1.00176 26 C 6 S 1.99068 1.98550 27 C 6 S 1.14144 1.02580 28 C 6 X 0.97119 1.01732 29 C 6 Y 0.97581 1.01599 30 C 6 Z 1.00134 1.00176 31 H 7 S 0.91950 0.95654 32 H 8 S 0.91950 0.95654 33 H 9 S 0.91784 0.95472 34 H 10 S 0.91784 0.95472 35 C 11 S 1.99084 1.98566 36 C 11 S 1.14956 1.03286 37 C 11 X 0.94280 0.99345 38 C 11 Y 0.99833 1.03123 39 C 11 Z 0.99684 0.99620 40 C 12 S 1.99084 1.98566 41 C 12 S 1.14956 1.03286 42 C 12 X 0.94280 0.99345 43 C 12 Y 0.99833 1.03123 44 C 12 Z 0.99684 0.99620 45 H 13 S 0.92018 0.95724 46 H 14 S 0.92018 0.95724 47 C 15 S 1.99091 1.98600 48 C 15 S 1.16234 1.02931 49 C 15 X 0.99920 1.03698 50 C 15 Y 1.00262 1.03662 51 C 15 Z 1.00752 1.00835 52 C 16 S 1.99091 1.98600 53 C 16 S 1.16234 1.02931 54 C 16 X 0.99920 1.03698 55 C 16 Y 1.00262 1.03662 56 C 16 Z 1.00752 1.00835 57 H 17 S 0.92051 0.95482 58 H 18 S 0.92051 0.95482 59 H 19 S 0.91754 0.95302 60 H 20 S 0.91754 0.95302 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7677191 2 -0.0114171 4.7677191 3 0.4991039 -0.0290858 4.8056435 4 -0.0290858 0.4991039 -0.0131434 4.8056435 5 -0.0289027 0.4983027 0.5155526 -0.0333685 4.8013726 6 0.4983027 -0.0289027 -0.0333685 0.5155526 -0.0124876 7 -0.0265386 0.0015313 0.3927401 0.0000521 -0.0264648 8 0.0015313 -0.0265386 0.0000521 0.3927401 0.0015578 9 0.0015296 -0.0256272 -0.0265900 0.0015592 0.3926186 10 -0.0256272 0.0015296 0.0015592 -0.0265900 0.0000435 11 0.0000187 0.4109611 0.0008656 -0.0302333 -0.0251113 12 0.4109611 0.0000187 -0.0302333 0.0008656 0.0009456 13 -0.0000008 -0.0267762 -0.0000200 -0.0042721 0.0011739 14 -0.0267762 -0.0000008 -0.0042721 -0.0000200 0.0000241 15 0.0000001 -0.0248006 0.0000165 0.0007686 -0.0042539 16 -0.0248006 0.0000001 0.0007686 0.0000165 -0.0000086 17 -0.0000003 -0.0040715 -0.0000155 0.0000172 -0.0005553 18 -0.0040715 -0.0000003 0.0000172 -0.0000155 -0.0000005 19 0.0000000 0.0015018 0.0000002 -0.0000186 0.0000177 20 0.0015018 0.0000000 -0.0000186 0.0000002 0.0000001 6 7 8 9 10 6 4.8013726 7 0.0015578 0.5845084 8 -0.0264648 0.0000025 0.5845084 9 0.0000435 -0.0044282 -0.0000407 0.5822887 10 0.3926186 -0.0000407 -0.0044282 0.0000025 0.5822887 11 0.0009456 -0.0000169 -0.0044803 -0.0035001 -0.0000180 12 -0.0251113 -0.0044803 -0.0000169 -0.0000180 -0.0035001 13 0.0000241 0.0000004 0.0010353 0.0000258 -0.0000019 14 0.0011739 0.0010353 0.0000004 -0.0000019 0.0000258 15 -0.0000086 0.0000001 0.0000395 -0.0006138 0.0000001 16 -0.0042539 0.0000395 0.0000001 0.0000001 -0.0006138 17 -0.0000005 0.0000027 0.0000013 0.0006091 0.0000000 18 -0.0005553 0.0000013 0.0000027 0.0000000 0.0006091 19 0.0000001 0.0000000 -0.0000032 -0.0000220 0.0000000 20 0.0000177 -0.0000032 0.0000000 0.0000000 -0.0000220 11 12 13 14 15 11 4.7884550 12 0.0000001 4.7884550 13 0.3906557 0.0000000 0.5913654 14 0.0000000 0.3906557 0.0000000 0.5913654 15 0.5997654 0.0000000 -0.0293747 0.0000000 4.8391601 16 0.0000000 0.5997654 0.0000000 -0.0293747 0.0000000 17 -0.0247643 0.0000000 0.0023417 0.0000000 0.3897165 18 0.0000000 -0.0247643 0.0000000 0.0023417 0.0000000 19 -0.0251681 0.0000000 -0.0059994 0.0000000 0.3921748 20 0.0000000 -0.0251681 0.0000000 -0.0059994 0.0000000 16 17 18 19 20 16 4.8391601 17 0.0000000 0.5818038 18 0.3897165 0.0000000 0.5818038 19 0.0000000 -0.0245737 0.0000000 0.5796276 20 0.3921748 0.0000000 -0.0245737 0.0000000 0.5796276 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.003448 -0.003448 5.994795 0.005205 2 C 6.003448 -0.003448 5.994795 0.005205 3 C 6.079572 -0.079572 6.045846 -0.045846 4 C 6.079572 -0.079572 6.045846 -0.045846 5 C 6.080456 -0.080456 6.046373 -0.046373 6 C 6.080456 -0.080456 6.046373 -0.046373 7 H 0.919499 0.080501 0.956537 0.043463 8 H 0.919499 0.080501 0.956537 0.043463 9 H 0.917835 0.082165 0.954722 0.045278 10 H 0.917835 0.082165 0.954722 0.045278 11 C 6.078375 -0.078375 6.039389 -0.039389 12 C 6.078375 -0.078375 6.039389 -0.039389 13 H 0.920177 0.079823 0.957242 0.042758 14 H 0.920177 0.079823 0.957242 0.042758 15 C 6.162590 -0.162590 6.097258 -0.097258 16 C 6.162590 -0.162590 6.097258 -0.097258 17 H 0.920511 0.079489 0.954823 0.045177 18 H 0.920511 0.079489 0.954823 0.045177 19 H 0.917537 0.082463 0.953015 0.046985 20 H 0.917537 0.082463 0.953015 0.046985 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.099 1 3 1.396 1.374 1 6 1.395 1.376 1 12 1.496 1.056 2 4 1.396 1.374 2 5 1.395 1.376 2 11 1.496 1.056 3 4 2.755 0.101 3 5 1.382 1.464 3 7 1.083 0.962 4 6 1.382 1.464 4 8 1.083 0.962 5 6 2.767 0.105 5 9 1.081 0.960 6 10 1.081 0.960 11 13 1.084 0.959 11 15 1.314 1.919 12 14 1.084 0.959 12 16 1.314 1.919 15 17 1.080 0.966 15 19 1.081 0.969 16 18 1.080 0.966 16 20 1.081 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.979 0.000 2 C 3.979 3.979 0.000 3 C 3.975 3.975 0.000 4 C 3.975 3.975 0.000 5 C 3.976 3.976 0.000 6 C 3.976 3.976 0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.993 0.993 0.000 10 H 0.993 0.993 0.000 11 C 3.973 3.973 0.000 12 C 3.973 3.973 0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 C 3.970 3.970 0.000 16 C 3.970 3.970 0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.993 0.993 0.000 20 H 0.993 0.993 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 13.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 15.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 34.93%, TOTAL = 92.27% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 13.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 15.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.98% ------------------------------------ ADIABATIC TIME DEPENDENT DFT ENERGY PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ # CORE ORBITALS = 10 # OCCUPIED ORBITALS = 25 # MOLECULAR ORBITALS = 60 # BASIS FUNCTIONS = 60 NUMBER OF TDDFT SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 625 MIN MEMORY REQ. FOR TDDFT ENERGY FOCK-LIKE BUILDS = 7203 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 72003 WORDS MEMORY AVAILABLE = 1737785 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35213 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 92 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 789 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1153 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3921 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4971 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 1989 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 4424 II,JST,KST,LST = 11 1 1 1 NREC = 6 INTLOC = 3737 II,JST,KST,LST = 12 1 1 1 NREC = 7 INTLOC = 3208 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 3579 II,JST,KST,LST = 14 1 1 1 NREC = 14 INTLOC = 2553 II,JST,KST,LST = 15 1 1 1 NREC = 16 INTLOC = 2538 II,JST,KST,LST = 16 1 1 1 NREC = 18 INTLOC = 3624 II,JST,KST,LST = 17 1 1 1 NREC = 21 INTLOC = 878 II,JST,KST,LST = 18 1 1 1 NREC = 23 INTLOC = 80 II,JST,KST,LST = 19 1 1 1 NREC = 34 INTLOC = 1467 II,JST,KST,LST = 20 1 1 1 NREC = 36 INTLOC = 2676 II,JST,KST,LST = 21 1 1 1 NREC = 51 INTLOC = 2197 II,JST,KST,LST = 22 1 1 1 NREC = 56 INTLOC = 1474 II,JST,KST,LST = 23 1 1 1 NREC = 61 INTLOC = 2157 II,JST,KST,LST = 24 1 1 1 NREC = 63 INTLOC = 4857 II,JST,KST,LST = 25 1 1 1 NREC = 83 INTLOC = 1861 II,JST,KST,LST = 26 1 1 1 NREC = 86 INTLOC = 1313 II,JST,KST,LST = 27 1 1 1 NREC = 108 INTLOC = 1519 II,JST,KST,LST = 28 1 1 1 NREC = 115 INTLOC = 4535 II,JST,KST,LST = 29 1 1 1 NREC = 123 INTLOC = 3820 II,JST,KST,LST = 30 1 1 1 NREC = 130 INTLOC = 3432 SCHWARZ INEQUALITY TEST SKIPPED 44928 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 683638 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.80 , TOTAL = 14.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.80 , TOTAL = 15.9 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 92.35% (RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS... CPU TIME: STEP = 3.52 , TOTAL = 18.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 3.54 , TOTAL = 19.4 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 99.21%, TOTAL = 93.61% UNIT VECTOR GUESS AT TDDFT COEFICIENTS ... ------------------------------------------------------------------- USING DAVIDSON ALGORITHM TO FIND TDDFT EIGENVALUES AND EIGENVECTORS ------------------------------------------------------------------- NUMBER OF STATES REQUESTED = 5 NUMBER OF GUESS VECTORS = 10 MAX. NUMB. OF EXPAN. VECS. = 80 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 3.0E-05 STARTING DAVIDSON ITERATIONS STATE ITERATION ENERGY RESIDUE NORM 1 1 -382.1632070890 0.10349818 2 1 -382.1156814282 0.10235507 3 1 -382.1143213330 0.04459465 4 1 -382.1041692448 0.09010846 5 1 -382.0943449853 0.02421588 1 2 -382.1879220823 0.02850644 2 2 -382.1438677938 0.02257588 3 2 -382.1199653980 0.02458471 4 2 -382.1174699248 0.02233006 5 2 -382.0961076071 0.00237964 1 3 -382.1886044332 0.00309131 2 3 -382.1444733421 0.00398127 3 3 -382.1212950905 0.00613946 4 3 -382.1180707042 0.00298430 5 3 -382.0961178408 0.00083328 1 4 -382.1886121133 0.00028924 2 4 -382.1444894527 0.00084442 3 4 -382.1213256902 0.00057016 4 4 -382.1180779831 0.00027599 5 4 -382.0961184913 0.00007822 1 5 -382.1886121701 0.00002020 2 5 -382.1444902094 0.00018289 3 5 -382.1213259572 0.00005420 4 5 -382.1180780470 0.00002667 5 5 -382.0961184972 0.00000743 1 6 -382.1886121703 0.00000566 2 6 -382.1444902405 0.00003033 3 6 -382.1213259594 0.00000475 4 6 -382.1180780476 0.00000233 5 6 -382.0961184972 0.00000382 1 7 -382.1886121703 0.00000566 2 7 -382.1444902415 0.00000865 3 7 -382.1213259594 0.00000475 4 7 -382.1180780476 0.00000233 5 7 -382.0961184972 0.00000382 ALL STATES CONVERGED IN 7 ITERATIONS CONVERGED STATE 1 ENERGY= -382.1886121703 CONVERGED STATE 2 ENERGY= -382.1444902415 CONVERGED STATE 3 ENERGY= -382.1213259594 CONVERGED STATE 4 ENERGY= -382.1180780476 CONVERGED STATE 5 ENERGY= -382.0961184972 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ADIABATIC TIME DEPENDENT DFT ENERGY CALCULATION -------------------------------------------------------- PRINTING TDDFT COEFFICIENTS LARGER THAN 0.050000 DFT REFERENCE ENERGY = -382.3004060197 EXCITED STATE 1 ENERGY= -382.1886121703 S = 1.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 28 40 0.09832810 40 28 0.05855092 32 39 0.16526284 39 32 0.08508642 33 38 -0.29039505 38 33 -0.11165785 34 37 -0.27751651 37 34 -0.10798706 35 36 0.92988119 36 35 0.17410118 ---------------------------------------------- EXCITED STATE 2 ENERGY= -382.1444902415 S = 1.0 SPACE SYM = AG ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 28 39 0.06986199 39 28 0.03047961 32 38 -0.27928139 38 32 -0.08816847 32 40 0.06639604 40 32 0.03086053 33 36 0.71567324 36 33 0.11078092 33 39 0.25460319 39 33 0.08661131 35 38 -0.60955707 38 35 -0.10740979 ---------------------------------------------- EXCITED STATE 3 ENERGY= -382.1213259594 S = 1.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 28 38 -0.12007764 38 28 -0.03798007 28 40 -0.08695907 40 28 -0.03668526 32 36 0.32743064 36 32 0.06356712 33 38 -0.21587012 38 33 -0.04241080 33 40 0.09899881 40 33 0.03589313 34 36 0.40185399 36 34 0.02287771 34 37 0.74349664 37 34 0.11140436 34 39 -0.05545099 39 34 -0.00987435 35 36 0.14828876 36 35 -0.01216226 35 37 -0.18689228 37 35 -0.01200996 35 39 0.24972130 39 35 0.06098363 ---------------------------------------------- EXCITED STATE 4 ENERGY= -382.1180780476 S = 1.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 28 38 0.05523055 38 28 0.01769020 32 36 -0.15510280 36 32 -0.02898993 32 37 0.10253059 37 32 0.01447775 33 38 0.09669348 38 33 0.01702002 34 36 0.73518169 36 34 0.03374991 34 37 -0.37753703 37 34 -0.05378114 34 39 -0.10217472 39 34 -0.01612060 35 36 -0.06736822 36 35 0.00845197 35 37 -0.49471325 37 35 -0.03027855 35 39 -0.11683466 39 35 -0.02766884 ---------------------------------------------- EXCITED STATE 5 ENERGY= -382.0961184972 S = 1.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 32 37 -0.10653911 37 32 -0.01451466 34 36 0.53375471 36 34 0.00873795 35 37 0.83574037 37 35 0.02505190 ---------------------------------------------- ------------------------------------------------------------------------------ TDDFT EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NANOMETERS OSC. STR. ------------------------------------------------------------------------------ 3BU 0.1117938494 3.0421 70.1517 24535.91 407.57 0.0000000 3AG 0.1559157782 4.2427 97.8386 34219.56 292.23 0.0000000 3BU 0.1790800603 4.8730 112.3744 39303.53 254.43 0.0000000 3BU 0.1823279722 4.9614 114.4125 40016.36 249.90 0.0000000 3BU 0.2042875225 5.5589 128.1924 44835.93 223.04 0.0000000 Unrelaxed dipole moments and transition dipoles States (e*bohr) i j x y z 0 0 0.0000000 0.0000000 0.0000000 0 1 0.0000000 0.0000000 0.0000000 0 2 0.0000000 0.0000000 0.0000000 0 3 0.0000000 0.0000000 0.0000000 0 4 0.0000000 0.0000000 0.0000000 0 5 0.0000000 0.0000000 0.0000000 1 0 0.0000000 0.0000000 0.0000000 1 1 0.0000000 0.0000000 0.0000000 1 2 -0.3194547 -0.0110540 0.0000000 1 3 0.0000000 0.0000000 0.0000000 1 4 0.0000000 0.0000000 0.0000000 1 5 0.0000000 0.0000000 0.0000000 2 0 0.0000000 0.0000000 0.0000000 2 1 -0.3194547 -0.0110540 0.0000000 2 2 0.0000000 0.0000000 0.0000000 2 3 -0.2323844 0.1336795 0.0000000 2 4 0.1382564 0.1515851 0.0000000 2 5 0.0829593 0.6581041 0.0000000 3 0 0.0000000 0.0000000 0.0000000 3 1 0.0000000 0.0000000 0.0000000 3 2 -0.2323844 0.1336795 0.0000000 3 3 0.0000000 0.0000000 0.0000000 3 4 0.0000000 0.0000000 0.0000000 3 5 0.0000000 0.0000000 0.0000000 4 0 0.0000000 0.0000000 0.0000000 4 1 0.0000000 0.0000000 0.0000000 4 2 0.1382564 0.1515851 0.0000000 4 3 0.0000000 0.0000000 0.0000000 4 4 0.0000000 0.0000000 0.0000000 4 5 0.0000000 0.0000000 0.0000000 5 0 0.0000000 0.0000000 0.0000000 5 1 0.0000000 0.0000000 0.0000000 5 2 0.0829593 0.6581041 0.0000000 5 3 0.0000000 0.0000000 0.0000000 5 4 0.0000000 0.0000000 0.0000000 5 5 0.0000000 0.0000000 0.0000000 -TDDFT- ENERGY TOOK 142.422 SECONDS TDDFT NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9998 1.9998 1.9998 1.9998 1.9998 1.9997 1.9996 1.9996 1.9996 1.9995 1.9994 1.9994 1.9993 1.9993 1.9869 1.9654 1.9112 1.9031 1.1046 0.8954 0.0969 0.0888 0.0346 0.0131 0.0007 0.0007 0.0006 0.0006 0.0005 0.0004 0.0004 0.0004 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 THERE ARE 68.8650 ELECTRONS IN PRINCIPAL TDDFT NATURAL ORBITALS. THERE ARE 1.1350 ELECTRONS IN SECONDARY TDDFT NATURAL ORBITALS. THE TDDFT NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH TDDFT ENERGY ..... CPU TIME: STEP = 138.14 , TOTAL = 156.3 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 139.84 , TOTAL = 159.2 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 98.78%, TOTAL = 98.15% ------------------------------------------------------------- TDDFT PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 (USING THE UNRELAXED DENSITY) ------------------------------------------------------------- ------------------------------------------ properties for the Unrelaxed TDDFT density ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.5272208880 TWO ELECTRON ENERGY = 578.2126072110 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -382.1886121703 ELECTRON-ELECTRON POTENTIAL ENERGY = 578.2126072110 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.2591237838 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -758.9205150661 TOTAL KINETIC ENERGY = 376.7319028958 VIRIAL RATIO (V/T) = 2.0144843302 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999567 0.999421 0.001006 0.001039 0.000037 2 0.999567 0.999421 0.001006 0.001039 0.000037 3 -0.000322 -0.000264 0.000081 0.000196 0.194030 4 -0.000322 -0.000264 0.000081 0.000196 0.194030 5 -0.000280 -0.000233 0.000053 0.000146 0.806470 6 -0.000280 -0.000233 0.000053 0.000146 0.806470 7 0.000002 0.000001 0.000000 0.000000 -0.000112 8 0.000002 0.000001 0.000000 0.000000 -0.000112 9 0.000002 0.000001 0.000000 0.000000 -0.000517 10 0.000002 0.000001 0.000000 0.000000 -0.000517 11 0.001030 0.001073 1.000632 1.000390 0.000092 12 0.001030 0.001073 1.000632 1.000390 0.000092 13 0.000001 0.000001 -0.000666 -0.000666 0.000000 14 0.000001 0.000001 -0.000666 -0.000666 0.000000 15 0.000000 0.000000 -0.001109 -0.001109 0.000001 16 0.000000 0.000000 -0.001109 -0.001109 0.000001 17 0.000000 0.000000 0.000002 0.000002 0.000000 18 0.000000 0.000000 0.000002 0.000002 0.000000 19 0.000000 0.000000 0.000002 0.000002 0.000000 20 0.000000 0.000000 0.000002 0.000002 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000568 -0.000597 0.000128 0.000001 0.000001 2 -0.000568 -0.000597 0.000128 0.000001 0.000001 3 0.239497 0.806852 0.761226 0.000000 0.000001 4 0.239497 0.806852 0.761226 0.000000 0.000001 5 0.761680 0.194409 0.239078 0.000001 0.000001 6 0.761680 0.194409 0.239078 0.000001 0.000001 7 -0.000135 -0.000543 -0.000534 0.000000 0.000000 8 -0.000135 -0.000543 -0.000534 0.000000 0.000000 9 -0.000486 -0.000142 -0.000187 0.000000 0.000000 10 -0.000486 -0.000142 -0.000187 0.000000 0.000000 11 0.000012 0.000021 0.000288 -0.001109 -0.001109 12 0.000012 0.000021 0.000288 -0.001109 -0.001109 13 0.000000 0.000000 -0.000001 0.000001 0.000001 14 0.000000 0.000000 -0.000001 0.000001 0.000001 15 0.000000 0.000000 0.000001 1.002434 1.002433 16 0.000000 0.000000 0.000001 1.002434 1.002433 17 0.000000 0.000000 0.000000 -0.000664 -0.000664 18 0.000000 0.000000 0.000000 -0.000664 -0.000664 19 0.000000 0.000000 0.000000 -0.000665 -0.000665 20 0.000000 0.000000 0.000000 -0.000665 -0.000665 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.316179 0.262559 0.058548 0.101611 0.233677 2 0.316179 0.262559 0.058548 0.101611 0.233677 3 0.277945 0.065483 0.052211 0.413123 0.092936 4 0.277945 0.065483 0.052211 0.413123 0.092936 5 0.277193 0.073922 0.047485 0.354626 0.148057 6 0.277193 0.073922 0.047485 0.354626 0.148057 7 0.017566 0.005623 0.002769 0.063731 0.005966 8 0.017566 0.005623 0.002769 0.063731 0.005966 9 0.017645 0.007505 0.001152 0.052923 0.016350 10 0.017645 0.007505 0.001152 0.052923 0.016350 11 0.066888 0.323636 0.362503 0.006144 0.153504 12 0.066888 0.323636 0.362503 0.006144 0.153504 13 0.005461 0.034839 0.040557 0.000816 0.008236 14 0.005461 0.034839 0.040557 0.000816 0.008236 15 0.018517 0.192137 0.357812 0.004961 0.262464 16 0.018517 0.192137 0.357812 0.004961 0.262464 17 0.001726 0.018912 0.037684 0.001562 0.032450 18 0.001726 0.018912 0.037684 0.001562 0.032450 19 0.000879 0.015386 0.039278 0.000502 0.046360 20 0.000879 0.015386 0.039278 0.000502 0.046360 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200538 0.230739 0.084606 0.126474 0.091431 2 0.200538 0.230739 0.084606 0.126474 0.091431 3 0.136928 0.275307 0.043602 0.172292 0.140377 4 0.136928 0.275307 0.043602 0.172292 0.140377 5 0.161330 0.226998 0.045186 0.238616 0.090685 6 0.161330 0.226998 0.045186 0.238616 0.090685 7 0.003315 0.124717 0.007849 0.041414 0.058606 8 0.003315 0.124717 0.007849 0.041414 0.058606 9 0.057661 0.023684 0.010794 0.116856 0.025553 10 0.057661 0.023684 0.010794 0.116856 0.025553 11 0.170678 0.043022 0.260260 0.078298 0.204988 12 0.170678 0.043022 0.260260 0.078298 0.204988 13 0.032897 0.004477 0.122435 0.043961 0.080380 14 0.032897 0.004477 0.122435 0.043961 0.080380 15 0.145753 0.046084 0.247903 0.109995 0.190002 16 0.145753 0.046084 0.247903 0.109995 0.190002 17 0.049103 0.002519 0.112399 0.033476 0.117267 18 0.049103 0.002519 0.112399 0.033476 0.117267 19 0.041796 0.022453 0.064967 0.038619 0.000710 20 0.041796 0.022453 0.064967 0.038619 0.000710 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.130581 0.113282 0.214186 0.008637 0.041156 2 0.130581 0.113282 0.214186 0.008637 0.041156 3 0.127052 0.220081 0.045403 0.028495 0.353091 4 0.127052 0.220081 0.045403 0.028495 0.353091 5 0.097246 0.182384 0.215112 0.067983 0.255849 6 0.097246 0.182384 0.215112 0.067983 0.255849 7 0.022863 0.161336 0.008644 0.000119 0.175035 8 0.022863 0.161336 0.008644 0.000119 0.175035 9 0.007235 0.152061 0.066393 0.035428 0.130247 10 0.007235 0.152061 0.066393 0.035428 0.130247 11 0.208027 0.063118 0.097816 0.224897 0.015218 12 0.208027 0.063118 0.097816 0.224897 0.015218 13 0.073373 0.003135 0.000291 0.066118 0.000072 14 0.073373 0.003135 0.000291 0.066118 0.000072 15 0.206334 0.073285 0.199674 0.366123 0.020617 16 0.206334 0.073285 0.199674 0.366123 0.020617 17 0.012574 0.012345 0.128069 0.000697 0.008518 18 0.012574 0.012345 0.128069 0.000697 0.008518 19 0.114714 0.018974 0.024414 0.201504 0.000197 20 0.114714 0.018974 0.024414 0.201504 0.000197 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154521 0.029826 0.342673 0.174504 0.235101 2 0.154521 0.029826 0.342673 0.174504 0.235101 3 0.165455 0.102562 0.272932 0.015349 0.235835 4 0.165455 0.102562 0.272932 0.015349 0.235835 5 0.124005 0.069727 0.271846 0.046647 0.163221 6 0.124005 0.069727 0.271846 0.046647 0.163221 7 0.001198 0.062425 0.000000 0.004107 0.031231 8 0.001198 0.062425 0.000000 0.004107 0.031231 9 0.007117 0.000014 0.000000 0.004572 0.179904 10 0.007117 0.000014 0.000000 0.004572 0.179904 11 0.208304 0.148257 0.087314 0.199993 0.091237 12 0.208304 0.148257 0.087314 0.199993 0.091237 13 0.062024 0.101609 0.000000 0.155162 0.000000 14 0.062024 0.101609 0.000000 0.155162 0.000000 15 0.205579 0.255121 0.025234 0.162982 0.042104 16 0.205579 0.255121 0.025234 0.162982 0.042104 17 0.009191 0.179643 0.000000 0.124955 0.000513 18 0.009191 0.179643 0.000000 0.124955 0.000513 19 0.062606 0.050816 0.000000 0.111728 0.020853 20 0.062606 0.050816 0.000000 0.111728 0.020853 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202689 0.316932 0.000781 0.000079 0.332102 2 0.202689 0.316932 0.000781 0.000079 0.332102 3 0.113009 0.045948 0.072963 0.506247 0.103652 4 0.113009 0.045948 0.072963 0.506247 0.103652 5 0.191519 0.047527 0.070823 0.493498 0.117645 6 0.191519 0.047527 0.070823 0.493498 0.117645 7 0.122304 0.000000 0.000000 0.000000 0.000000 8 0.122304 0.000000 0.000000 0.000000 0.000000 9 0.006069 0.000000 0.000000 0.000000 0.000000 10 0.006069 0.000000 0.000000 0.000000 0.000000 11 0.153434 0.381840 0.419851 0.000006 0.107824 12 0.153434 0.381840 0.419851 0.000006 0.107824 13 0.085662 0.000000 0.000000 0.000000 0.000000 14 0.085662 0.000000 0.000000 0.000000 0.000000 15 0.044974 0.207754 0.435583 0.000169 0.338776 16 0.044974 0.207754 0.435583 0.000169 0.338776 17 0.038232 0.000000 0.000000 0.000000 0.000000 18 0.038232 0.000000 0.000000 0.000000 0.000000 19 0.042108 0.000000 0.000000 0.000000 0.000000 20 0.042108 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99056 1.98500 2 C 1 S 1.13035 1.03038 3 C 1 X 0.93593 0.98125 4 C 1 Y 0.95400 1.00654 5 C 1 Z 0.99353 0.99269 6 C 2 S 1.99056 1.98500 7 C 2 S 1.13035 1.03038 8 C 2 X 0.93593 0.98125 9 C 2 Y 0.95400 1.00654 10 C 2 Z 0.99353 0.99269 11 C 3 S 1.99071 1.98555 12 C 3 S 1.14356 1.02821 13 C 3 X 0.96022 1.01341 14 C 3 Y 0.98333 1.01659 15 C 3 Z 1.00035 1.00060 16 C 4 S 1.99071 1.98555 17 C 4 S 1.14356 1.02821 18 C 4 X 0.96022 1.01341 19 C 4 Y 0.98333 1.01659 20 C 4 Z 1.00035 1.00060 21 C 5 S 1.99068 1.98550 22 C 5 S 1.14141 1.02581 23 C 5 X 0.97120 1.01732 24 C 5 Y 0.97582 1.01598 25 C 5 Z 1.00280 1.00310 26 C 6 S 1.99068 1.98550 27 C 6 S 1.14141 1.02581 28 C 6 X 0.97120 1.01732 29 C 6 Y 0.97582 1.01598 30 C 6 Z 1.00280 1.00310 31 H 7 S 0.91952 0.95655 32 H 8 S 0.91952 0.95655 33 H 9 S 0.91786 0.95474 34 H 10 S 0.91786 0.95474 35 C 11 S 1.99084 1.98565 36 C 11 S 1.14952 1.03287 37 C 11 X 0.94283 0.99344 38 C 11 Y 0.99833 1.03121 39 C 11 Z 0.99947 0.99913 40 C 12 S 1.99084 1.98565 41 C 12 S 1.14952 1.03287 42 C 12 X 0.94283 0.99344 43 C 12 Y 0.99833 1.03121 44 C 12 Z 0.99947 0.99913 45 H 13 S 0.92020 0.95725 46 H 14 S 0.92020 0.95725 47 C 15 S 1.99091 1.98599 48 C 15 S 1.16226 1.02931 49 C 15 X 0.99920 1.03697 50 C 15 Y 1.00262 1.03661 51 C 15 Z 1.00385 1.00449 52 C 16 S 1.99091 1.98599 53 C 16 S 1.16226 1.02931 54 C 16 X 0.99920 1.03697 55 C 16 Y 1.00262 1.03661 56 C 16 Z 1.00385 1.00449 57 H 17 S 0.92055 0.95484 58 H 18 S 0.92055 0.95484 59 H 19 S 0.91758 0.95304 60 H 20 S 0.91758 0.95304 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8218614 2 -0.0083754 4.8218614 3 0.4600820 -0.0296413 4.8330641 4 -0.0296413 0.4600820 -0.0117071 4.8330641 5 -0.0296154 0.4536813 0.5250327 -0.0331081 4.8362423 6 0.4536813 -0.0296154 -0.0331081 0.5250327 -0.0107692 7 -0.0265211 0.0015303 0.3925269 0.0000520 -0.0264483 8 0.0015303 -0.0265211 0.0000520 0.3925269 0.0015568 9 0.0015285 -0.0256077 -0.0265720 0.0015582 0.3923783 10 -0.0256077 0.0015285 0.0015582 -0.0265720 0.0000434 11 0.0000210 0.4403354 0.0008225 -0.0305410 -0.0254471 12 0.4403354 0.0000210 -0.0305410 0.0008225 0.0008892 13 -0.0000008 -0.0267565 -0.0000200 -0.0042679 0.0011731 14 -0.0267565 -0.0000008 -0.0042679 -0.0000200 0.0000241 15 -0.0000008 -0.0255823 0.0000176 0.0008924 -0.0031833 16 -0.0255823 -0.0000008 0.0008924 0.0000176 -0.0000084 17 -0.0000003 -0.0040645 -0.0000155 0.0000172 -0.0005584 18 -0.0040645 -0.0000003 0.0000172 -0.0000155 -0.0000005 19 0.0000000 0.0015000 0.0000002 -0.0000185 0.0000177 20 0.0015000 0.0000000 -0.0000185 0.0000002 0.0000001 6 7 8 9 10 6 4.8362423 7 0.0015568 0.5847092 8 -0.0264483 0.0000025 0.5847092 9 0.0000434 -0.0044262 -0.0000407 0.5825139 10 0.3923783 -0.0000407 -0.0044262 0.0000025 0.5825139 11 0.0008892 -0.0000169 -0.0044750 -0.0034951 -0.0000180 12 -0.0254471 -0.0044750 -0.0000169 -0.0000180 -0.0034951 13 0.0000241 0.0000004 0.0010327 0.0000258 -0.0000019 14 0.0011731 0.0010327 0.0000004 -0.0000019 0.0000258 15 -0.0000084 0.0000001 0.0000394 -0.0006162 0.0000001 16 -0.0031833 0.0000394 0.0000001 0.0000001 -0.0006162 17 -0.0000005 0.0000027 0.0000013 0.0006113 0.0000000 18 -0.0005584 0.0000013 0.0000027 0.0000000 0.0006113 19 0.0000001 0.0000000 -0.0000032 -0.0000219 0.0000000 20 0.0000177 -0.0000032 0.0000000 0.0000000 -0.0000219 11 12 13 14 15 11 4.8231109 12 0.0000001 4.8231109 13 0.3904261 0.0000000 0.5915739 14 0.0000000 0.3904261 0.0000000 0.5915739 15 0.5392324 0.0000000 -0.0293514 0.0000000 4.8964327 16 0.0000000 0.5392324 0.0000000 -0.0293514 0.0000000 17 -0.0247268 0.0000000 0.0023408 0.0000000 0.3892598 18 0.0000000 -0.0247268 0.0000000 0.0023408 0.0000000 19 -0.0251284 0.0000000 -0.0059959 0.0000000 0.3917096 20 0.0000000 -0.0251284 0.0000000 -0.0059959 0.0000000 16 17 18 19 20 16 4.8964327 17 0.0000000 0.5822296 18 0.3892598 0.0000000 0.5822296 19 0.0000000 -0.0245436 0.0000000 0.5800633 20 0.3917096 0.0000000 -0.0245436 0.0000000 0.5800633 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.004374 -0.004374 5.995856 0.004144 2 C 6.004374 -0.004374 5.995856 0.004144 3 C 6.078174 -0.078174 6.044351 -0.044351 4 C 6.078174 -0.078174 6.044351 -0.044351 5 C 6.081901 -0.081901 6.047705 -0.047705 6 C 6.081901 -0.081901 6.047705 -0.047705 7 H 0.919523 0.080477 0.956549 0.043451 8 H 0.919523 0.080477 0.956549 0.043451 9 H 0.917862 0.082138 0.954736 0.045264 10 H 0.917862 0.082138 0.954736 0.045264 11 C 6.080990 -0.080990 6.042305 -0.042305 12 C 6.080990 -0.080990 6.042305 -0.042305 13 H 0.920203 0.079797 0.957253 0.042747 14 H 0.920203 0.079797 0.957253 0.042747 15 C 6.158842 -0.158842 6.093368 -0.093368 16 C 6.158842 -0.158842 6.093368 -0.093368 17 H 0.920553 0.079447 0.954843 0.045157 18 H 0.920553 0.079447 0.954843 0.045157 19 H 0.917579 0.082421 0.953035 0.046965 20 H 0.917579 0.082421 0.953035 0.046965 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 156.3 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 159.3 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 95.90%, TOTAL = 98.15% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 156.3 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 159.3 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 98.15% I/O STATISTICS: DATA READ TOTAL = 931.748 MB, DATA WRITTEN TOTAL = 23.973 MB 575983 WORDS OF DYNAMIC MEMORY USED WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF GAMESS TERMINATED NORMALLY 17:13:06 LT 16-NOV-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_raman.out0000664000175000017500000134245512106006162021133 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.2, build number 2068 * * Compiled on Friday, 21-09-2001, 00:37:32 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2001 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 1, Family 6, Model 8, Stepping 10 CPU Features : CMOV, MMX, SSE Data cache size : L1 16 KB, L2 128 KB Operating system successfully passed SSE support test. EXECUTION OF GAMESS BEGUN 14:30:22 LT 19-MAR-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=RAMAN NPRINT=3 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END INPUT CARD> $GRAD INPUT CARD>E= -379.7779551022 GMAX= 0.0000864 GRMS= 0.0000319 INPUT CARD>C 6. -1.7995615894E-05 1.9158670154E-05 0.0000000000E+00 INPUT CARD>C 6. 1.7995615894E-05 -1.9158670154E-05 0.0000000000E+00 INPUT CARD>C 6. 3.1884940495E-05 2.2902770195E-05 0.0000000000E+00 INPUT CARD>C 6. -3.1884940495E-05 -2.2902770195E-05 0.0000000000E+00 INPUT CARD>C 6. -9.2974613703E-06 8.8093494850E-06 0.0000000000E+00 INPUT CARD>C 6. 9.2974613703E-06 -8.8093494850E-06 0.0000000000E+00 INPUT CARD>H 1. 5.6719692633E-05 -4.2080198783E-05 0.0000000000E+00 INPUT CARD>H 1. -5.6719692633E-05 4.2080198783E-05 0.0000000000E+00 INPUT CARD>H 1. 8.6435587465E-05 -1.5078950424E-05 0.0000000000E+00 INPUT CARD>H 1. -8.6435587465E-05 1.5078950424E-05 0.0000000000E+00 INPUT CARD>C 6. -2.3912014532E-05 1.1293724560E-06 0.0000000000E+00 INPUT CARD>C 6. 2.3912014532E-05 -1.1293724560E-06 0.0000000000E+00 INPUT CARD>H 1. 1.1324622539E-05 7.0277215692E-05 0.0000000000E+00 INPUT CARD>H 1. -1.1324622539E-05 -7.0277215692E-05 0.0000000000E+00 INPUT CARD>C 6. -2.1220930912E-05 1.8506404738E-05 0.0000000000E+00 INPUT CARD>C 6. 2.1220930912E-05 -1.8506404738E-05 0.0000000000E+00 INPUT CARD>H 1. 7.0190523556E-05 5.9968436196E-05 0.0000000000E+00 INPUT CARD>H 1. -7.0190523556E-05 -5.9968436196E-05 0.0000000000E+00 INPUT CARD>H 1. -1.3255225618E-05 -1.7520278577E-05 0.0000000000E+00 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=RAMAN EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.12 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.77 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 15.61%, TOTAL = 20.81% $HESS GROUP READ FROM CARDS ENERGY IS -379.7779551022 E(NUC) IS 452.1260015068 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X 0.871293-0.013206 0.000000 0.006277-0.028703 0.000000 Y-0.013206 0.845932 0.000000-0.028703-0.162680 0.000000 Z 0.000000 0.000000 0.203229 0.000000 0.000000-0.012208 2 C X 0.006277-0.028703 0.000000 0.871293-0.013206 0.000000 Y-0.028703-0.162680 0.000000-0.013206 0.845932 0.000000 Z 0.000000 0.000000-0.012208 0.000000 0.000000 0.203229 3 C X-0.261259-0.014598 0.000000-0.002834 0.188250 0.000000 Y-0.178115-0.314148 0.000000 0.046974 0.050084 0.000000 Z 0.000000 0.000000-0.088046 0.000000 0.000000 0.010660 4 C X-0.002834 0.188250 0.000000-0.261259-0.014598 0.000000 Y 0.046974 0.050084 0.000000-0.178115-0.314148 0.000000 Z 0.000000 0.000000 0.010660 0.000000 0.000000-0.088046 5 C X-0.068239-0.146313 0.000000-0.208255-0.019310 0.000000 Y-0.006108 0.113641 0.000000 0.139244-0.369064 0.000000 Z 0.000000 0.000000 0.010736 0.000000 0.000000-0.088829 6 C X-0.208255-0.019310 0.000000-0.068239-0.146313 0.000000 Y 0.139244-0.369064 0.000000-0.006108 0.113641 0.000000 Z 0.000000 0.000000-0.088829 0.000000 0.000000 0.010736 7 H X 0.012761-0.027751 0.000000-0.006647-0.001295 0.000000 Y 0.016363-0.016354 0.000000 0.000511 0.000687 0.000000 Z 0.000000 0.000000 0.004055 0.000000 0.000000 0.010750 8 H X-0.006647-0.001295 0.000000 0.012761-0.027751 0.000000 Y 0.000511 0.000687 0.000000 0.016363-0.016354 0.000000 Z 0.000000 0.000000 0.010750 0.000000 0.000000 0.004055 9 H X-0.005598 0.003561 0.000000 0.015842 0.017159 0.000000 Y 0.001571-0.000098 0.000000-0.026526-0.016070 0.000000 Z 0.000000 0.000000 0.010829 0.000000 0.000000 0.004343 10 H X 0.015842 0.017159 0.000000-0.005598 0.003561 0.000000 Y-0.026526-0.016070 0.000000 0.001571-0.000098 0.000000 Z 0.000000 0.000000 0.004343 0.000000 0.000000 0.010829 11 C X-0.003747 0.000660 0.000000-0.299706 0.034493 0.000000 Y-0.001577 0.000296 0.000000 0.061478-0.146650 0.000000 Z 0.000000 0.000000-0.001070 0.000000 0.000000-0.083046 12 C X-0.299706 0.034493 0.000000-0.003747 0.000660 0.000000 Y 0.061478-0.146650 0.000000-0.001577 0.000296 0.000000 Z 0.000000 0.000000-0.083046 0.000000 0.000000-0.001070 13 H X 0.000102-0.000180 0.000000-0.006457 0.037075 0.000000 Y 0.000028 0.000137 0.000000-0.005026-0.001946 0.000000 Z 0.000000 0.000000 0.000100 0.000000 0.000000 0.004238 14 H X-0.006457 0.037075 0.000000 0.000102-0.000180 0.000000 Y-0.005026-0.001946 0.000000 0.000028 0.000137 0.000000 Z 0.000000 0.000000 0.004238 0.000000 0.000000 0.000100 15 C X 0.000947-0.000978 0.000000-0.045468-0.027549 0.000000 Y 0.001376-0.000156 0.000000-0.008003 0.019711 0.000000 Z 0.000000 0.000000-0.000026 0.000000 0.000000 0.008418 16 C X-0.045468-0.027549 0.000000 0.000947-0.000978 0.000000 Y-0.008003 0.019711 0.000000 0.001376-0.000156 0.000000 Z 0.000000 0.000000 0.008418 0.000000 0.000000-0.000026 17 H X-0.000077 0.000055 0.000000 0.001859 0.001974 0.000000 Y 0.000203-0.000150 0.000000 0.000750 0.000713 0.000000 Z 0.000000 0.000000-0.000079 0.000000 0.000000-0.010369 18 H X 0.001859 0.001974 0.000000-0.000077 0.000055 0.000000 Y 0.000750 0.000713 0.000000 0.000203-0.000150 0.000000 Z 0.000000 0.000000-0.010369 0.000000 0.000000-0.000079 19 H X 0.000197-0.000223 0.000000-0.000990-0.003119 0.000000 Y 0.000014 0.000100 0.000000-0.001246-0.003985 0.000000 Z 0.000000 0.000000 0.000142 0.000000 0.000000 0.016173 20 H X-0.000990-0.003119 0.000000 0.000197-0.000223 0.000000 Y-0.001246-0.003985 0.000000 0.000014 0.000100 0.000000 Z 0.000000 0.000000 0.016173 0.000000 0.000000 0.000142 3 4 C C X Y Z X Y Z 3 C X 0.874918-0.070037 0.000000-0.152964-0.054520 0.000000 Y-0.070037 0.982941 0.000000-0.054520-0.019945 0.000000 Z 0.000000 0.000000 0.186575 0.000000 0.000000-0.010828 4 C X-0.152964-0.054520 0.000000 0.874918-0.070037 0.000000 Y-0.054520-0.019945 0.000000-0.070037 0.982941 0.000000 Z 0.000000 0.000000-0.010828 0.000000 0.000000 0.186575 5 C X-0.419786 0.123877 0.000000 0.141339 0.027198 0.000000 Y-0.053951-0.201489 0.000000-0.102884-0.082910 0.000000 Z 0.000000 0.000000-0.084456 0.000000 0.000000 0.009901 6 C X 0.141339 0.027198 0.000000-0.419786 0.123877 0.000000 Y-0.102884-0.082910 0.000000-0.053951-0.201489 0.000000 Z 0.000000 0.000000 0.009901 0.000000 0.000000-0.084456 7 H X-0.127917 0.127532 0.000000-0.000446-0.000931 0.000000 Y 0.126991-0.425919 0.000000-0.001118 0.001874 0.000000 Z 0.000000 0.000000-0.052930 0.000000 0.000000-0.000938 8 H X-0.000446-0.000931 0.000000-0.127917 0.127532 0.000000 Y-0.001118 0.001874 0.000000 0.126991-0.425919 0.000000 Z 0.000000 0.000000-0.000938 0.000000 0.000000-0.052930 9 H X-0.014893-0.034190 0.000000-0.001949 0.002671 0.000000 Y 0.013434 0.011342 0.000000 0.004525-0.005212 0.000000 Z 0.000000 0.000000 0.005664 0.000000 0.000000 0.010004 10 H X-0.001949 0.002671 0.000000-0.014893-0.034190 0.000000 Y 0.004525-0.005212 0.000000 0.013434 0.011342 0.000000 Z 0.000000 0.000000 0.010004 0.000000 0.000000 0.005664 11 C X 0.007103 0.001939 0.000000-0.044243-0.002426 0.000000 Y 0.000505-0.008401 0.000000-0.038007 0.008903 0.000000 Z 0.000000 0.000000 0.009056 0.000000 0.000000 0.005953 12 C X-0.044243-0.002426 0.000000 0.007103 0.001939 0.000000 Y-0.038007 0.008903 0.000000 0.000505-0.008401 0.000000 Z 0.000000 0.000000 0.005953 0.000000 0.000000 0.009056 13 H X 0.000382 0.001858 0.000000 0.002523 0.002109 0.000000 Y-0.000204-0.000013 0.000000-0.002570 0.001619 0.000000 Z 0.000000 0.000000-0.000158 0.000000 0.000000-0.000703 14 H X 0.002523 0.002109 0.000000 0.000382 0.001858 0.000000 Y-0.002570 0.001619 0.000000-0.000204-0.000013 0.000000 Z 0.000000 0.000000-0.000703 0.000000 0.000000-0.000158 15 C X-0.000657-0.001593 0.000000 0.000796 0.006632 0.000000 Y-0.002071-0.000184 0.000000 0.006962-0.000029 0.000000 Z 0.000000 0.000000-0.000539 0.000000 0.000000 0.000988 16 C X 0.000796 0.006632 0.000000-0.000657-0.001593 0.000000 Y 0.006962-0.000029 0.000000-0.002071-0.000184 0.000000 Z 0.000000 0.000000 0.000988 0.000000 0.000000-0.000539 17 H X 0.000137 0.000118 0.000000 0.000060-0.000030 0.000000 Y 0.000012 0.000517 0.000000 0.000370-0.000032 0.000000 Z 0.000000 0.000000 0.000230 0.000000 0.000000 0.000182 18 H X 0.000060-0.000030 0.000000 0.000137 0.000118 0.000000 Y 0.000370-0.000032 0.000000 0.000012 0.000517 0.000000 Z 0.000000 0.000000 0.000182 0.000000 0.000000 0.000230 19 H X 0.000020 0.000322 0.000000-0.000330 0.000613 0.000000 Y 0.000034 0.000149 0.000000-0.001124 0.000853 0.000000 Z 0.000000 0.000000-0.000474 0.000000 0.000000-0.000142 20 H X-0.000330 0.000613 0.000000 0.000020 0.000322 0.000000 Y-0.001124 0.000853 0.000000 0.000034 0.000149 0.000000 Z 0.000000 0.000000-0.000142 0.000000 0.000000-0.000474 5 6 C C X Y Z X Y Z 5 C X 0.923435 0.092125 0.000000-0.103808 0.082644 0.000000 Y 0.092125 0.934812 0.000000 0.082644-0.064943 0.000000 Z 0.000000 0.000000 0.186846 0.000000 0.000000-0.010016 6 C X-0.103808 0.082644 0.000000 0.923435 0.092125 0.000000 Y 0.082644-0.064943 0.000000 0.092125 0.934812 0.000000 Z 0.000000 0.000000-0.010016 0.000000 0.000000 0.186846 7 H X-0.006013 0.039368 0.000000-0.004266-0.002867 0.000000 Y-0.007795 0.002847 0.000000-0.004785-0.002897 0.000000 Z 0.000000 0.000000 0.005267 0.000000 0.000000 0.009597 8 H X-0.004266-0.002867 0.000000-0.006013 0.039368 0.000000 Y-0.004785-0.002897 0.000000-0.007795 0.002847 0.000000 Z 0.000000 0.000000 0.009597 0.000000 0.000000 0.005267 9 H X-0.231337-0.191240 0.000000 0.000339 0.001455 0.000000 Y-0.192235-0.325211 0.000000 0.001499 0.001020 0.000000 Z 0.000000 0.000000-0.053434 0.000000 0.000000-0.000958 10 H X 0.000339 0.001455 0.000000-0.231337-0.191240 0.000000 Y 0.001499 0.001020 0.000000-0.192235-0.325211 0.000000 Z 0.000000 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.20 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 7.78 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 2.57%, TOTAL = 4.22% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=AG 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.18 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 72.10%, TOTAL = 6.15% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3980 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1306 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3303 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1298 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1298 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352579 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.43 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 85.44%, TOTAL = 17.23% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-06 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -379.453243830 -379.453243830 0.186948683 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -379.771346107 -0.318102277 0.046485670 0.014664341 3 2 0 -379.777414094 -0.006067987 0.018370831 0.004639341 4 3 0 -379.777905648 -0.000491554 0.003688581 0.001729933 5 4 0 -379.777954161 -0.000048513 0.000466687 0.000206557 6 5 0 -379.777955010 -0.000000850 0.000261629 0.000083720 7 6 0 -379.777955100 -0.000000090 0.000023571 0.000008518 8 7 0 -379.777955102 -0.000000002 0.000007317 0.000002191 9 8 0 -379.777955102 0.000000000 0.000003184 0.000000901 10 9 0 -379.777955102 0.000000000 0.000001006 0.000000200 11 10 0 -379.777955102 0.000000000 0.000000120 0.000000038 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779551023 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0409 -11.0409 -11.0324 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0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.315011 0.234354 0.020418 0.033609 0.128315 58 H 18 S -0.315011 0.234354 -0.020418 0.033609 -0.128315 59 H 19 S 0.340029 -0.095735 0.080719 0.042801 -0.061006 60 H 20 S 0.340029 -0.095735 -0.080719 0.042801 0.061006 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.14 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 4.90 , TOTAL = 15.1 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 23.30%, TOTAL = 19.19% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.1596443251 TWO ELECTRON ENERGY = 580.2556877160 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -379.7779551023 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2556877160 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9595462979 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -756.5778570751 TOTAL KINETIC ENERGY = 376.7999019728 VIRIAL RATIO (V/T) = 2.0079035401 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6482691634 BARE H ENERGY= -1412.1596443251 ELECTRONIC ENERGY = -831.9039567442 KINETIC ENERGY= 376.7999019728 N-N REPULSION= 452.1260015068 TOTAL ENERGY= -379.7779552375 SIGMA PART(1+2)= -749.1929133781 (K,V1,2)= 364.3075185443 -1614.4646949330 500.9642630105 PI PART(1+2)= -82.7110433661 (K,V1,2)= 12.4923834285 -174.4948513649 79.2914245703 SIGMA SKELETON, ERROR= -297.0669118714 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5184432 5186262 5188032 5188092 5189862 5189922 5191692 5191752 LAST = 5192352 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5184432 5186262 5186472 5188302 5188362 5188382 5188462 5190292 5190352 5190372 LAST = 5191772 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000459 2 1.001156 1.001346 -0.000236 -0.000216 -0.000459 3 -0.000465 -0.000566 0.000014 0.000042 0.143848 4 -0.000465 -0.000566 0.000014 0.000042 0.143848 5 -0.000453 -0.000549 0.000007 0.000032 0.857113 6 -0.000453 -0.000549 0.000007 0.000032 0.857113 7 0.000001 0.000000 0.000000 0.000000 -0.000079 8 0.000001 0.000000 0.000000 0.000000 -0.000079 9 0.000000 0.000000 0.000000 0.000000 -0.000426 10 0.000000 0.000000 0.000000 0.000000 -0.000426 11 -0.000241 -0.000231 1.000411 1.000337 0.000002 12 -0.000241 -0.000231 1.000411 1.000337 0.000002 13 0.000001 0.000001 -0.000493 -0.000493 0.000000 14 0.000001 0.000001 -0.000493 -0.000493 0.000000 15 0.000001 0.000001 0.000299 0.000299 0.000002 16 0.000001 0.000001 0.000299 0.000299 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000611 -0.000449 -0.000500 0.000001 0.000001 2 -0.000611 -0.000449 -0.000500 0.000001 0.000001 3 0.077882 0.857072 0.923124 0.000000 0.000000 4 0.077882 0.857072 0.923124 0.000000 0.000000 5 0.923190 0.143812 0.077821 0.000003 0.000003 6 0.923190 0.143812 0.077821 0.000003 0.000003 7 -0.000051 -0.000403 -0.000442 0.000000 0.000000 8 -0.000051 -0.000403 -0.000442 0.000000 0.000000 9 -0.000470 -0.000058 -0.000026 0.000000 0.000000 10 -0.000470 -0.000058 -0.000026 0.000000 0.000000 11 0.000059 0.000025 0.000023 0.000293 0.000293 12 0.000059 0.000025 0.000023 0.000293 0.000293 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000678 1.000678 16 0.000002 0.000001 0.000000 1.000678 1.000678 17 0.000000 0.000000 0.000000 -0.000487 -0.000487 18 0.000000 0.000000 0.000000 -0.000487 -0.000487 19 0.000000 0.000000 0.000000 -0.000489 -0.000489 20 0.000000 0.000000 0.000000 -0.000489 -0.000489 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315797 0.257140 0.056096 0.101421 0.242657 2 0.315797 0.257140 0.056096 0.101421 0.242657 3 0.276934 0.062752 0.052671 0.414310 0.097517 4 0.276934 0.062752 0.052671 0.414310 0.097517 5 0.276511 0.071574 0.047682 0.357758 0.149142 6 0.276511 0.071574 0.047682 0.357758 0.149142 7 0.017232 0.005216 0.002952 0.062840 0.006611 8 0.017232 0.005216 0.002952 0.062840 0.006611 9 0.017337 0.007021 0.001395 0.052377 0.016526 10 0.017337 0.007021 0.001395 0.052377 0.016526 11 0.068342 0.327619 0.362760 0.005023 0.151176 12 0.068342 0.327619 0.362760 0.005023 0.151176 13 0.005454 0.034431 0.039856 0.000715 0.008097 14 0.005454 0.034431 0.039856 0.000715 0.008097 15 0.019706 0.199196 0.359959 0.003957 0.252494 16 0.019706 0.199196 0.359959 0.003957 0.252494 17 0.001748 0.019191 0.037612 0.001214 0.031641 18 0.001748 0.019191 0.037612 0.001214 0.031641 19 0.000939 0.015860 0.039016 0.000385 0.044138 20 0.000939 0.015860 0.039016 0.000385 0.044138 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200524 0.232306 0.085816 0.123501 0.092818 2 0.200524 0.232306 0.085816 0.123501 0.092818 3 0.136180 0.273091 0.040271 0.165074 0.143864 4 0.136180 0.273091 0.040271 0.165074 0.143864 5 0.160337 0.231541 0.043291 0.220793 0.099618 6 0.160337 0.231541 0.043291 0.220793 0.099618 7 0.002072 0.128382 0.008064 0.040467 0.066861 8 0.002072 0.128382 0.008064 0.040467 0.066861 9 0.057127 0.029474 0.011002 0.112491 0.033910 10 0.057127 0.029474 0.011002 0.112491 0.033910 11 0.171876 0.038606 0.255276 0.087467 0.193406 12 0.171876 0.038606 0.255276 0.087467 0.193406 13 0.032763 0.004281 0.125229 0.053996 0.077529 14 0.032763 0.004281 0.125229 0.053996 0.077529 15 0.145275 0.039501 0.246139 0.115495 0.175957 16 0.145275 0.039501 0.246139 0.115495 0.175957 17 0.049569 0.002313 0.114782 0.040885 0.114446 18 0.049569 0.002313 0.114782 0.040885 0.114446 19 0.044275 0.020506 0.070130 0.039832 0.001592 20 0.044275 0.020506 0.070130 0.039832 0.001592 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126382 0.106789 0.211505 0.007475 0.035959 2 0.126382 0.106789 0.211505 0.007475 0.035959 3 0.125782 0.217076 0.043953 0.026783 0.346931 4 0.125782 0.217076 0.043953 0.026783 0.346931 5 0.096060 0.184651 0.209333 0.064691 0.256141 6 0.096060 0.184651 0.209333 0.064691 0.256141 7 0.027741 0.162304 0.005654 0.000022 0.183719 8 0.027741 0.162304 0.005654 0.000022 0.183719 9 0.009674 0.161786 0.059914 0.036085 0.136245 10 0.009674 0.161786 0.059914 0.036085 0.136245 11 0.205387 0.056810 0.100092 0.222658 0.012793 12 0.205387 0.056810 0.100092 0.222658 0.012793 13 0.082022 0.001890 0.000273 0.071123 0.000333 14 0.082022 0.001890 0.000273 0.071123 0.000333 15 0.196971 0.073661 0.206484 0.361806 0.018448 16 0.196971 0.073661 0.206484 0.361806 0.018448 17 0.014830 0.009721 0.137256 0.000604 0.008722 18 0.014830 0.009721 0.137256 0.000604 0.008722 19 0.115152 0.025313 0.025537 0.208752 0.000709 20 0.115152 0.025313 0.025537 0.208752 0.000709 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.161100 0.027088 0.333653 0.178433 0.241044 2 0.161100 0.027088 0.333653 0.178433 0.241044 3 0.167902 0.099780 0.279338 0.015235 0.234186 4 0.167902 0.099780 0.279338 0.015235 0.234186 5 0.118199 0.067053 0.278161 0.047209 0.172749 6 0.118199 0.067053 0.278161 0.047209 0.172749 7 0.000233 0.062271 0.000000 0.004440 0.047626 8 0.000233 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0.000000 0.000000 -0.052473 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.135987 0.013248 0.250477 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006737 47 C 15 S -0.003380 -0.004921 -0.004347 0.000000 0.000000 48 C 15 S 0.042290 0.062195 0.060193 0.000000 0.000000 49 C 15 X 0.070798 0.016551 0.067988 0.000000 0.000000 50 C 15 Y 0.051536 0.063405 0.001485 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192250 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003398 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005256 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003958 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008369 -0.001721 -0.015182 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000153 59 H 19 S -0.010147 -0.014983 -0.000658 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000184 41 42 43 44 45 41 C 12 S 0.798785 42 C 12 X 0.000000 0.599391 43 C 12 Y 0.000000 0.000000 0.622385 44 C 12 Z 0.000000 0.000000 0.000000 0.780469 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607993 46 H 14 S 0.135987 0.013248 0.250477 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000202 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011724 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001652 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016270 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003380 -0.004921 -0.004347 0.000000 0.000000 53 C 16 S 0.042290 0.062195 0.060193 0.000000 0.000000 54 C 16 X 0.070798 0.016551 0.067988 0.000000 0.000000 55 C 16 Y 0.051536 0.063405 0.001485 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192250 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002153 58 H 18 S -0.008369 -0.001721 -0.015182 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005621 60 H 20 S -0.010147 -0.014983 -0.000658 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607993 47 C 15 S 0.000000 2.070646 48 C 15 S 0.000000 -0.051567 0.779683 49 C 15 X 0.000000 0.000000 0.000000 0.614119 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617833 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011724 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001652 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016270 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006886 0.137993 0.007322 0.253942 58 H 18 S 0.002153 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006921 0.140886 0.236121 0.024289 60 H 20 S -0.005621 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820175 52 C 16 S 0.000000 2.070646 53 C 16 S 0.000000 -0.051567 0.779683 54 C 16 X 0.000000 0.000000 0.000000 0.614119 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617833 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006886 0.137993 0.007322 0.253942 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006921 0.140886 0.236121 0.024289 56 57 58 59 60 56 C 16 Z 0.820175 57 H 17 S 0.000000 0.597477 58 H 18 S 0.000000 0.000000 0.597477 59 H 19 S 0.000000 -0.024504 0.000000 0.595508 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595508 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12316 1.02535 3 C 1 X 0.93643 0.98161 4 C 1 Y 0.95384 1.00634 5 C 1 Z 0.99112 0.99023 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12316 1.02535 8 C 2 X 0.93643 0.98161 9 C 2 Y 0.95384 1.00634 10 C 2 Z 0.99112 0.99023 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13325 1.02155 13 C 3 X 0.95924 1.01257 14 C 3 Y 0.97421 1.00954 15 C 3 Z 1.00300 1.00330 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13325 1.02155 18 C 4 X 0.95924 1.01257 19 C 4 Y 0.97421 1.00954 20 C 4 Z 1.00300 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13132 1.01937 23 C 5 X 0.96766 1.01449 24 C 5 Y 0.96973 1.01121 25 C 5 Z 1.00228 1.00265 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13132 1.01937 28 C 6 X 0.96766 1.01449 29 C 6 Y 0.96973 1.01121 30 C 6 Z 1.00228 1.00265 31 H 7 S 0.93886 0.97058 32 H 8 S 0.93886 0.97058 33 H 9 S 0.93664 0.96834 34 H 10 S 0.93664 0.96834 35 C 11 S 1.99289 1.98686 36 C 11 S 1.13886 1.02610 37 C 11 X 0.94416 0.99446 38 C 11 Y 0.98750 1.02272 39 C 11 Z 0.99361 0.99304 40 C 12 S 1.99289 1.98686 41 C 12 S 1.13886 1.02610 42 C 12 X 0.94416 0.99446 43 C 12 Y 0.98750 1.02272 44 C 12 Z 0.99361 0.99304 45 H 13 S 0.93922 0.97107 46 H 14 S 0.93922 0.97107 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98965 1.02933 50 C 15 Y 0.99105 1.02753 51 C 15 Z 1.01000 1.01078 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98965 1.02933 55 C 16 Y 0.99105 1.02753 56 C 16 Z 1.01000 1.01078 57 H 17 S 0.93769 0.96726 58 H 18 S 0.93769 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590049 2 -0.0104812 4.7590049 3 0.5032030 -0.0294752 4.7810575 4 -0.0294752 0.5032030 -0.0122144 4.7810575 5 -0.0292267 0.5020563 0.5156613 -0.0334142 4.7772340 6 0.5020563 -0.0292267 -0.0334142 0.5156613 -0.0115390 7 -0.0263674 0.0014148 0.3948866 0.0000421 -0.0263380 8 0.0014148 -0.0263674 0.0000421 0.3948866 0.0014375 9 0.0014145 -0.0254423 -0.0265075 0.0014413 0.3949926 10 -0.0254423 0.0014145 0.0014413 -0.0265075 0.0000340 11 0.0000153 0.4045087 0.0007960 -0.0296609 -0.0247387 12 0.4045087 0.0000153 -0.0296609 0.0007960 0.0008684 13 -0.0000008 -0.0264471 -0.0000180 -0.0040258 0.0010868 14 -0.0264471 -0.0000008 -0.0040258 -0.0000180 0.0000238 15 0.0000001 -0.0247070 0.0000135 0.0007154 -0.0037162 16 -0.0247070 0.0000001 0.0007154 0.0000135 -0.0000076 17 -0.0000003 -0.0036048 -0.0000084 0.0000139 -0.0006800 18 -0.0036048 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013575 0.0000001 -0.0000166 0.0000141 20 0.0013575 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7772340 7 0.0014375 0.6016620 8 -0.0263380 0.0000020 0.6016620 9 0.0000340 -0.0041727 -0.0000364 0.5992587 10 0.3949926 -0.0000364 -0.0041727 0.0000021 0.5992587 11 0.0008684 -0.0000150 -0.0042119 -0.0031566 -0.0000161 12 -0.0247387 -0.0042119 -0.0000150 -0.0000161 -0.0031566 13 0.0000238 0.0000004 0.0005221 0.0000205 -0.0000014 14 0.0010868 0.0005221 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007791 0.0000001 16 -0.0037162 0.0000373 0.0000001 0.0000001 -0.0007791 17 -0.0000005 0.0000023 0.0000008 -0.0004055 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004055 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669468 12 0.0000001 4.7669468 13 0.3929758 0.0000000 0.6079933 14 0.0000000 0.3929758 0.0000000 0.6079933 15 0.6034307 0.0000000 -0.0294450 0.0000000 4.7993237 16 0.0000000 0.6034307 0.0000000 -0.0294450 0.0000000 17 -0.0251188 0.0000000 0.0021531 0.0000000 0.3923708 18 0.0000000 -0.0251188 0.0000000 0.0021531 0.0000000 19 -0.0256040 0.0000000 -0.0056209 0.0000000 0.3943761 20 0.0000000 -0.0256040 0.0000000 -0.0056209 0.0000000 16 17 18 19 20 16 4.7993237 17 0.0000000 0.5974765 18 0.3923708 0.0000000 0.5974765 19 0.0000000 -0.0245045 0.0000000 0.5955076 20 0.3943761 0.0000000 -0.0245045 0.0000000 0.5955076 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997222 5.989834 1 C 5.997222 0.002778 5.989834 0.010166 2 C 5.997222 5.989834 2 C 5.997222 0.002778 5.989834 0.010166 3 C 6.062490 6.033746 3 C 6.062490 -0.062490 6.033746 -0.033746 4 C 6.062490 6.033746 4 C 6.062490 -0.062490 6.033746 -0.033746 5 C 6.063748 6.034457 5 C 6.063748 -0.063748 6.034457 -0.034457 6 C 6.063748 6.034457 6 C 6.063748 -0.063748 6.034457 -0.034457 7 H 0.938864 0.970585 7 H 0.938864 0.061136 0.970585 0.029415 8 H 0.938864 0.970585 8 H 0.938864 0.061136 0.970585 0.029415 9 H 0.936635 0.968336 9 H 0.936635 0.063365 0.968336 0.031664 10 H 0.936635 0.968336 10 H 0.936635 0.063365 0.968336 0.031664 11 C 6.057020 6.023176 11 C 6.057020 -0.057020 6.023176 -0.023176 12 C 6.057020 6.023176 12 C 6.057020 -0.057020 6.023176 -0.023176 13 H 0.939217 0.971069 13 H 0.939217 0.060783 0.971069 0.028931 14 H 0.939217 0.971069 14 H 0.939217 0.060783 0.971069 0.028931 15 C 6.131613 6.075385 15 C 6.131613 -0.131613 6.075385 -0.075385 16 C 6.131613 6.075385 16 C 6.131613 -0.131613 6.075385 -0.075385 17 H 0.937695 0.967261 17 H 0.937695 0.062305 0.967261 0.032739 18 H 0.937695 0.967261 18 H 0.937695 0.062305 0.967261 0.032739 19 H 0.935496 0.966150 19 H 0.935496 0.064504 0.966150 0.033850 20 H 0.935496 0.966150 20 H 0.935496 0.064504 0.966150 0.033850 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5184432 IEMW = 5189922 IDENSA = 5190597 IDENSB = 5192427 LAST = 5194256 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.08 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 3.60 , TOTAL = 18.7 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 2.23%, TOTAL = 15.93% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.08 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 18.8 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 16.29% USING INPUT $GRAD AS THE FIELD FREE GRADIENT VECTOR. ATOM E'X E'Y E'Z 1 C -0.000017996 0.000019159 0.000000000 2 C 0.000017996 -0.000019159 0.000000000 3 C 0.000031885 0.000022903 0.000000000 4 C -0.000031885 -0.000022903 0.000000000 5 C -0.000009297 0.000008809 0.000000000 6 C 0.000009297 -0.000008809 0.000000000 7 H 0.000056720 -0.000042080 0.000000000 8 H -0.000056720 0.000042080 0.000000000 9 H 0.000086436 -0.000015079 0.000000000 10 H -0.000086436 0.000015079 0.000000000 11 C -0.000023912 0.000001129 0.000000000 12 C 0.000023912 -0.000001129 0.000000000 13 H 0.000011325 0.000070277 0.000000000 14 H -0.000011325 -0.000070277 0.000000000 15 C -0.000021221 0.000018506 0.000000000 16 C 0.000021221 -0.000018506 0.000000000 17 H 0.000070191 0.000059968 0.000000000 18 H -0.000070191 -0.000059968 0.000000000 19 H -0.000013255 -0.000017520 0.000000000 20 H 0.000013255 0.000017520 0.000000000 ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 19.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 16.17% RECOMPUTING 2E- INTEGRALS WITHOUT SYMMETRY FOR APPLIED FIELD COMPUTATIONS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 683638 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 2.34 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 2.37 , TOTAL = 21.3 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 98.88%, TOTAL = 25.36% OBTAINING GRADIENT FOR X FIELD AT STRENGTH 0.004 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.018110604 0.008738989 2 1 0 -379.778776420 -0.000821317 0.007788947 0.001511782 3 2 0 -379.778896868 -0.000120448 0.002423138 0.000873747 4 3 0 -379.778908843 -0.000011975 0.001743569 0.000356242 5 4 0 -379.778911825 -0.000002981 0.000408191 0.000100104 6 5 0 -379.778912109 -0.000000284 0.000218376 0.000056975 7 6 0 -379.778912176 -0.000000067 0.000091793 0.000017164 8 7 0 -379.778912184 -0.000000008 0.000020240 0.000004508 9 8 0 -379.778912185 -0.000000001 0.000004275 0.000001531 10 9 0 -379.778912185 0.000000000 0.000001053 0.000000303 11 10 0 -379.778912185 0.000000000 0.000000240 0.000000076 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7789121849 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.10 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 2.57 , TOTAL = 23.9 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 81.83%, TOTAL = 31.44% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.65 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.69 , TOTAL = 24.6 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 94.34%, TOTAL = 33.20% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.99 , TOTAL = 13.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 5.00 , TOTAL = 29.6 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 99.74%, TOTAL = 44.45% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 13.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 29.6 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 44.45% OBTAINING GRADIENT FOR X FIELD AT STRENGTH -0.004 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.018179793 0.008738989 2 1 0 -379.778777020 -0.000821917 0.007778231 0.001518328 3 2 0 -379.778896982 -0.000119961 0.002410845 0.000875770 4 3 0 -379.778908882 -0.000011900 0.001739554 0.000358649 5 4 0 -379.778911828 -0.000002946 0.000405080 0.000099523 6 5 0 -379.778912110 -0.000000282 0.000217096 0.000056800 7 6 0 -379.778912176 -0.000000066 0.000091948 0.000017025 8 7 0 -379.778912184 -0.000000008 0.000020360 0.000004521 9 8 0 -379.778912185 -0.000000001 0.000004255 0.000001524 10 9 0 -379.778912185 0.000000000 0.000001049 0.000000299 11 10 0 -379.778912185 0.000000000 0.000000245 0.000000075 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7789121849 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.08 , TOTAL = 15.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 2.16 , TOTAL = 31.7 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 96.43%, TOTAL = 47.99% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 15.9 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 32.4 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 49.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.97 , TOTAL = 20.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 5.01 , TOTAL = 37.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 99.14%, TOTAL = 55.72% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 20.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 37.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 55.72% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH 0.004 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.012885085 0.004440937 2 1 0 -379.778427187 -0.000472084 0.004438013 0.001401964 3 2 0 -379.778485091 -0.000057904 0.000870771 0.000334240 4 3 0 -379.778487418 -0.000002327 0.000411863 0.000114025 5 4 0 -379.778487774 -0.000000356 0.000245992 0.000039526 6 5 0 -379.778487847 -0.000000073 0.000069819 0.000012476 7 6 0 -379.778487854 -0.000000007 0.000043868 0.000005848 8 7 0 -379.778487856 -0.000000001 0.000013224 0.000002086 9 8 0 -379.778487856 0.000000000 0.000003248 0.000000804 10 9 0 -379.778487856 0.000000000 0.000000549 0.000000150 11 10 0 -379.778487856 0.000000000 0.000000195 0.000000046 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7784878558 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.08 , TOTAL = 22.9 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 2.12 , TOTAL = 39.5 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 98.25%, TOTAL = 58.01% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 23.5 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 40.1 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 58.67% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.96 , TOTAL = 28.5 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 5.01 , TOTAL = 45.1 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 98.94%, TOTAL = 63.14% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 28.5 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 45.1 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 63.14% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH -0.004 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.012871268 0.004440937 2 1 0 -379.778427403 -0.000472300 0.004436926 0.001392103 3 2 0 -379.778485086 -0.000057682 0.000873580 0.000335743 4 3 0 -379.778487415 -0.000002330 0.000413129 0.000114919 5 4 0 -379.778487774 -0.000000358 0.000246589 0.000039400 6 5 0 -379.778487847 -0.000000073 0.000070470 0.000012507 7 6 0 -379.778487854 -0.000000007 0.000044153 0.000005877 8 7 0 -379.778487856 -0.000000001 0.000013314 0.000002095 9 8 0 -379.778487856 0.000000000 0.000003248 0.000000806 10 9 0 -379.778487856 0.000000000 0.000000552 0.000000151 11 10 0 -379.778487856 0.000000000 0.000000196 0.000000046 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7784878558 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.09 , TOTAL = 30.6 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 2.12 , TOTAL = 47.3 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 98.73%, TOTAL = 64.74% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 31.2 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 47.9 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 65.20% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.93 , TOTAL = 36.2 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 4.97 , TOTAL = 52.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 99.14%, TOTAL = 68.39% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 36.2 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 52.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 68.39% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.004 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.002861844 0.002504122 2 1 0 -379.778033154 -0.000078052 0.000728810 0.000487715 3 2 0 -379.778035614 -0.000002459 0.000053375 0.000046370 4 3 0 -379.778035655 -0.000000042 0.000022676 0.000016268 5 4 0 -379.778035660 -0.000000004 0.000004357 0.000002003 6 5 0 -379.778035660 0.000000000 0.000002273 0.000000657 7 6 0 -379.778035660 0.000000000 0.000000269 0.000000126 8 7 0 -379.778035660 0.000000000 0.000000127 0.000000050 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.4 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7780356598 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.52 , TOTAL = 37.7 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 1.59 , TOTAL = 54.5 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 95.74%, TOTAL = 69.19% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 38.3 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.64 , TOTAL = 55.1 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 69.53% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.84 , TOTAL = 43.1 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 4.95 , TOTAL = 60.0 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 97.72%, TOTAL = 71.86% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 43.1 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 60.0 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 71.86% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH -0.004 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.002861878 0.002504122 2 1 0 -379.778033155 -0.000078053 0.000728721 0.000487514 3 2 0 -379.778035614 -0.000002458 0.000053367 0.000046382 4 3 0 -379.778035655 -0.000000042 0.000022696 0.000016279 5 4 0 -379.778035660 -0.000000004 0.000004356 0.000002003 6 5 0 -379.778035660 0.000000000 0.000002274 0.000000657 7 6 0 -379.778035660 0.000000000 0.000000269 0.000000126 8 7 0 -379.778035660 0.000000000 0.000000127 0.000000050 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.4 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7780356598 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.53 , TOTAL = 44.7 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 1.62 , TOTAL = 61.7 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 94.58%, TOTAL = 72.45% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 45.3 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 62.3 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 98.55%, TOTAL = 72.72% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.92 , TOTAL = 50.2 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 4.93 , TOTAL = 67.2 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 99.74%, TOTAL = 74.70% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 50.2 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 67.2 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 74.70% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH 0.002 AND X FIELD AT 0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.014348595 0.004655891 2 1 0 -379.778310721 -0.000355619 0.003884036 0.001098539 3 2 0 -379.778364161 -0.000053440 0.001345203 0.000425371 4 3 0 -379.778369306 -0.000005144 0.001256259 0.000219243 5 4 0 -379.778370567 -0.000001261 0.000273310 0.000101105 6 5 0 -379.778370664 -0.000000097 0.000115041 0.000026512 7 6 0 -379.778370690 -0.000000026 0.000063714 0.000007874 8 7 0 -379.778370693 -0.000000003 0.000013283 0.000002696 9 8 0 -379.778370694 0.000000000 0.000003075 0.000001121 10 9 0 -379.778370694 0.000000000 0.000000644 0.000000184 11 10 0 -379.778370694 0.000000000 0.000000139 0.000000044 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7783706937 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.11 , TOTAL = 52.3 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 2.21 , TOTAL = 69.4 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 95.61%, TOTAL = 75.36% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 53.0 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 70.1 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 75.59% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.90 , TOTAL = 57.9 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 4.94 , TOTAL = 75.0 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 77.14% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 57.9 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 75.0 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 77.14% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH 0.002 AND X FIELD AT -0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.009510737 0.004083098 2 1 0 -379.778246351 -0.000291248 0.003582550 0.000935137 3 2 0 -379.778279647 -0.000033296 0.001122329 0.000341908 4 3 0 -379.778283387 -0.000003740 0.000766546 0.000192698 5 4 0 -379.778284091 -0.000000704 0.000293238 0.000068312 6 5 0 -379.778284198 -0.000000107 0.000121035 0.000033937 7 6 0 -379.778284216 -0.000000018 0.000046704 0.000006958 8 7 0 -379.778284218 -0.000000002 0.000013940 0.000002629 9 8 0 -379.778284218 0.000000000 0.000002299 0.000001206 10 9 0 -379.778284218 0.000000000 0.000000835 0.000000205 11 10 0 -379.778284218 0.000000000 0.000000212 0.000000054 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.0 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7782842184 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.12 , TOTAL = 60.0 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 2.25 , TOTAL = 77.3 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 94.36%, TOTAL = 77.64% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 60.6 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 77.9 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 77.82% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.93 , TOTAL = 65.5 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 4.99 , TOTAL = 82.9 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 98.74%, TOTAL = 79.08% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 65.5 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 82.9 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.08% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH -0.002 AND X FIELD AT 0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.009511450 0.004083098 2 1 0 -379.778246364 -0.000291261 0.003582404 0.000935241 3 2 0 -379.778279649 -0.000033285 0.001121842 0.000341882 4 3 0 -379.778283388 -0.000003738 0.000766127 0.000192687 5 4 0 -379.778284091 -0.000000703 0.000293179 0.000068288 6 5 0 -379.778284198 -0.000000107 0.000120970 0.000033928 7 6 0 -379.778284216 -0.000000018 0.000046718 0.000006960 8 7 0 -379.778284218 -0.000000002 0.000013934 0.000002629 9 8 0 -379.778284218 0.000000000 0.000002297 0.000001205 10 9 0 -379.778284218 0.000000000 0.000000833 0.000000205 11 10 0 -379.778284218 0.000000000 0.000000212 0.000000054 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7782842184 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.07 , TOTAL = 67.6 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 2.24 , TOTAL = 85.1 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 92.54%, TOTAL = 79.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 68.2 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 85.7 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 79.58% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.91 , TOTAL = 73.1 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 4.93 , TOTAL = 90.7 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 99.53%, TOTAL = 80.67% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 73.1 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 90.7 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.67% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH -0.002 AND X FIELD AT -0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.014358767 0.004655891 2 1 0 -379.778310753 -0.000355650 0.003883637 0.001099036 3 2 0 -379.778364177 -0.000053424 0.001341732 0.000426117 4 3 0 -379.778369309 -0.000005132 0.001254048 0.000219617 5 4 0 -379.778370568 -0.000001258 0.000272775 0.000100862 6 5 0 -379.778370664 -0.000000096 0.000114846 0.000026447 7 6 0 -379.778370690 -0.000000026 0.000063700 0.000007884 8 7 0 -379.778370693 -0.000000003 0.000013268 0.000002695 9 8 0 -379.778370694 0.000000000 0.000003069 0.000001117 10 9 0 -379.778370694 0.000000000 0.000000644 0.000000185 11 10 0 -379.778370694 0.000000000 0.000000138 0.000000044 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7783706937 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.07 , TOTAL = 75.2 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 2.24 , TOTAL = 92.9 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 92.54%, TOTAL = 80.95% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 75.8 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 93.5 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 81.08% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.90 , TOTAL = 80.7 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 4.93 , TOTAL = 98.4 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 82.00% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 80.7 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 98.4 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.00% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND X FIELD AT 0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.009054511 0.004369495 2 1 0 -379.778179994 -0.000224891 0.003844597 0.000756852 3 2 0 -379.778210338 -0.000030344 0.001264457 0.000449276 4 3 0 -379.778213554 -0.000003216 0.000878905 0.000180374 5 4 0 -379.778214319 -0.000000765 0.000219053 0.000055706 6 5 0 -379.778214397 -0.000000078 0.000110852 0.000030667 7 6 0 -379.778214415 -0.000000017 0.000047317 0.000008228 8 7 0 -379.778214417 -0.000000002 0.000011166 0.000002338 9 8 0 -379.778214417 0.000000000 0.000002151 0.000000820 10 9 0 -379.778214417 0.000000000 0.000000526 0.000000152 11 10 0 -379.778214417 0.000000000 0.000000143 0.000000040 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.0 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7782144171 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.13 , TOTAL = 82.8 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 2.18 , TOTAL = 100.6 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 97.85%, TOTAL = 82.34% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.67 , TOTAL = 83.5 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 101.3 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 95.85%, TOTAL = 82.43% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.86 , TOTAL = 88.4 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 4.93 , TOTAL = 106.3 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 98.52%, TOTAL = 83.18% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 88.4 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 106.3 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.18% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND X FIELD AT -0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.009055790 0.004369495 2 1 0 -379.778180002 -0.000224900 0.003844700 0.000756900 3 2 0 -379.778210340 -0.000030337 0.001264095 0.000449320 4 3 0 -379.778213555 -0.000003215 0.000878628 0.000180349 5 4 0 -379.778214319 -0.000000765 0.000218923 0.000055686 6 5 0 -379.778214397 -0.000000078 0.000110832 0.000030669 7 6 0 -379.778214415 -0.000000017 0.000047318 0.000008224 8 7 0 -379.778214417 -0.000000002 0.000011166 0.000002337 9 8 0 -379.778214417 0.000000000 0.000002151 0.000000820 10 9 0 -379.778214417 0.000000000 0.000000528 0.000000152 11 10 0 -379.778214417 0.000000000 0.000000141 0.000000040 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7782144171 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.14 , TOTAL = 90.5 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 2.26 , TOTAL = 108.5 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 94.83%, TOTAL = 83.42% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 91.2 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 109.1 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 83.52% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.89 , TOTAL = 96.0 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 4.94 , TOTAL = 114.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 84.18% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 96.0 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 114.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.18% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH -0.002 AND X FIELD AT 0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.009055790 0.004369495 2 1 0 -379.778180002 -0.000224900 0.003844700 0.000756900 3 2 0 -379.778210340 -0.000030337 0.001264095 0.000449320 4 3 0 -379.778213555 -0.000003215 0.000878628 0.000180349 5 4 0 -379.778214319 -0.000000765 0.000218923 0.000055686 6 5 0 -379.778214397 -0.000000078 0.000110832 0.000030669 7 6 0 -379.778214415 -0.000000017 0.000047318 0.000008224 8 7 0 -379.778214417 -0.000000002 0.000011166 0.000002337 9 8 0 -379.778214417 0.000000000 0.000002151 0.000000820 10 9 0 -379.778214417 0.000000000 0.000000528 0.000000152 11 10 0 -379.778214417 0.000000000 0.000000141 0.000000040 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7782144171 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.06 , TOTAL = 98.1 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 2.12 , TOTAL = 116.2 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 97.31%, TOTAL = 84.42% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.67 , TOTAL = 98.8 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.67 , TOTAL = 116.9 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 84.51% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.89 , TOTAL = 103.7 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 5.01 , TOTAL = 121.9 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 97.55%, TOTAL = 85.05% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 103.7 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 121.9 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.05% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH -0.002 AND X FIELD AT -0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.009055790 0.004369495 2 1 0 -379.778180002 -0.000224900 0.003844700 0.000756900 3 2 0 -379.778210340 -0.000030337 0.001264095 0.000449320 4 3 0 -379.778213555 -0.000003215 0.000878628 0.000180349 5 4 0 -379.778214319 -0.000000765 0.000218923 0.000055686 6 5 0 -379.778214397 -0.000000078 0.000110832 0.000030669 7 6 0 -379.778214415 -0.000000017 0.000047318 0.000008224 8 7 0 -379.778214417 -0.000000002 0.000011166 0.000002337 9 8 0 -379.778214417 0.000000000 0.000002151 0.000000820 10 9 0 -379.778214417 0.000000000 0.000000528 0.000000152 11 10 0 -379.778214417 0.000000000 0.000000141 0.000000040 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7782144171 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.05 , TOTAL = 105.7 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 2.24 , TOTAL = 124.1 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 91.65%, TOTAL = 85.17% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 106.3 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.76 , TOTAL = 124.9 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 81.70%, TOTAL = 85.15% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.89 , TOTAL = 111.2 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 4.97 , TOTAL = 129.9 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 85.65% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 111.2 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 129.9 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.65% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND Y FIELD AT 0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.006431305 0.002220468 2 1 0 -379.778092679 -0.000137577 0.002270280 0.000697112 3 2 0 -379.778107549 -0.000014870 0.000457730 0.000185653 4 3 0 -379.778108318 -0.000000768 0.000190355 0.000057270 5 4 0 -379.778108407 -0.000000090 0.000136557 0.000021775 6 5 0 -379.778108428 -0.000000021 0.000035997 0.000006240 7 6 0 -379.778108430 -0.000000002 0.000022068 0.000003017 8 7 0 -379.778108431 0.000000000 0.000007021 0.000001111 9 8 0 -379.778108431 0.000000000 0.000001765 0.000000431 10 9 0 -379.778108431 0.000000000 0.000000274 0.000000073 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7781084308 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.91 , TOTAL = 113.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 2.02 , TOTAL = 131.9 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 94.69%, TOTAL = 85.79% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 113.8 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 132.5 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.86% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.88 , TOTAL = 118.6 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 4.94 , TOTAL = 137.4 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 98.72%, TOTAL = 86.32% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 118.6 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 137.4 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.32% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND Y FIELD AT -0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.006429587 0.002220468 2 1 0 -379.778092695 -0.000137592 0.002269971 0.000695863 3 2 0 -379.778107549 -0.000014854 0.000458112 0.000185830 4 3 0 -379.778108317 -0.000000768 0.000190456 0.000057384 5 4 0 -379.778108407 -0.000000090 0.000136667 0.000021757 6 5 0 -379.778108428 -0.000000021 0.000036079 0.000006247 7 6 0 -379.778108430 -0.000000002 0.000022104 0.000003021 8 7 0 -379.778108431 0.000000000 0.000007035 0.000001112 9 8 0 -379.778108431 0.000000000 0.000001766 0.000000432 10 9 0 -379.778108431 0.000000000 0.000000275 0.000000072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7781084308 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.90 , TOTAL = 120.5 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 2.05 , TOTAL = 139.5 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 92.82%, TOTAL = 86.42% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.65 , TOTAL = 121.2 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.66 , TOTAL = 140.2 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 98.63%, TOTAL = 86.47% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.87 , TOTAL = 126.1 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 5.04 , TOTAL = 145.2 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 96.57%, TOTAL = 86.83% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 126.1 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 145.2 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.83% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH -0.002 AND Y FIELD AT 0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.006429587 0.002220468 2 1 0 -379.778092695 -0.000137592 0.002269971 0.000695863 3 2 0 -379.778107549 -0.000014854 0.000458112 0.000185830 4 3 0 -379.778108317 -0.000000768 0.000190456 0.000057384 5 4 0 -379.778108407 -0.000000090 0.000136667 0.000021757 6 5 0 -379.778108428 -0.000000021 0.000036079 0.000006247 7 6 0 -379.778108430 -0.000000002 0.000022104 0.000003021 8 7 0 -379.778108431 0.000000000 0.000007035 0.000001112 9 8 0 -379.778108431 0.000000000 0.000001766 0.000000432 10 9 0 -379.778108431 0.000000000 0.000000275 0.000000072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7781084308 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.89 , TOTAL = 128.0 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 1.94 , TOTAL = 147.1 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 97.56%, TOTAL = 86.97% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 128.6 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.72 , TOTAL = 147.9 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 86.24%, TOTAL = 86.96% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.90 , TOTAL = 133.5 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 4.96 , TOTAL = 152.8 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 98.73%, TOTAL = 87.35% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 133.5 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 152.8 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.35% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH -0.002 AND Y FIELD AT -0.002 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955103 -379.777955103 0.006429587 0.002220468 2 1 0 -379.778092695 -0.000137592 0.002269971 0.000695863 3 2 0 -379.778107549 -0.000014854 0.000458112 0.000185830 4 3 0 -379.778108317 -0.000000768 0.000190456 0.000057384 5 4 0 -379.778108407 -0.000000090 0.000136667 0.000021757 6 5 0 -379.778108428 -0.000000021 0.000036079 0.000006247 7 6 0 -379.778108430 -0.000000002 0.000022104 0.000003021 8 7 0 -379.778108431 0.000000000 0.000007035 0.000001112 9 8 0 -379.778108431 0.000000000 0.000001766 0.000000432 10 9 0 -379.778108431 0.000000000 0.000000275 0.000000072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7781084308 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.90 , TOTAL = 135.4 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 2.02 , TOTAL = 154.8 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 94.19%, TOTAL = 87.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.68 , TOTAL = 136.1 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.75 , TOTAL = 155.6 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 90.80%, TOTAL = 87.45% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 4.90 , TOTAL = 141.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 4.93 , TOTAL = 160.5 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 87.82% ... DONE WITH GRADIENT ... CPU TIME: STEP = 0.00 , TOTAL = 141.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 160.5 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.82% ..... DONE COMPUTING RAMAN DERIVATIVES ..... CPU TIME: STEP = 0.00 , TOTAL = 141.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 160.5 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.82% --------------------------- ZERO FIELD NUCLEAR GRADIENT --------------------------- ATOM E'X E'Y E'Z 1 C -0.000017996 0.000019159 0.000000000 2 C 0.000017996 -0.000019159 0.000000000 3 C 0.000031885 0.000022903 0.000000000 4 C -0.000031885 -0.000022903 0.000000000 5 C -0.000009297 0.000008809 0.000000000 6 C 0.000009297 -0.000008809 0.000000000 7 H 0.000056720 -0.000042080 0.000000000 8 H -0.000056720 0.000042080 0.000000000 9 H 0.000086436 -0.000015079 0.000000000 10 H -0.000086436 0.000015079 0.000000000 11 C -0.000023912 0.000001129 0.000000000 12 C 0.000023912 -0.000001129 0.000000000 13 H 0.000011325 0.000070277 0.000000000 14 H -0.000011325 -0.000070277 0.000000000 15 C -0.000021221 0.000018506 0.000000000 16 C 0.000021221 -0.000018506 0.000000000 17 H 0.000070191 0.000059968 0.000000000 18 H -0.000070191 -0.000059968 0.000000000 19 H -0.000013255 -0.000017520 0.000000000 20 H 0.000013255 0.000017520 0.000000000 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 1.241811285 0.020580731 0.000000000 D/DY 0.292807543 -0.778571669 0.000000000 D/DZ 0.000000000 0.000000000 0.179611967 C D/DX 1.241812258 0.020580398 0.000000000 D/DY 0.292807425 -0.778571338 0.000000000 D/DZ 0.000000000 0.000000000 0.179611967 C D/DX -1.014607649 -0.433587300 0.000000000 D/DY -0.511971150 0.144833409 0.000000000 D/DZ 0.000000000 0.000000000 -0.376040153 C D/DX -1.014608679 -0.433587706 0.000000000 D/DY -0.511970853 0.144833375 0.000000000 D/DZ 0.000000000 0.000000000 -0.376040153 C D/DX -0.570609312 0.543722840 0.000000000 D/DY 0.674114057 -0.138142784 0.000000000 D/DZ 0.000000000 0.000000000 -0.343334076 C D/DX -0.570607610 0.543722931 0.000000000 D/DY 0.674114392 -0.138143213 0.000000000 D/DZ 0.000000000 0.000000000 -0.343334076 H D/DX 0.103575137 0.015271449 0.000000000 D/DY 0.131617971 0.315711546 0.000000000 D/DZ 0.000000000 0.000000000 0.299396658 H D/DX 0.103574707 0.015271707 0.000000000 D/DY 0.131618606 0.315711703 0.000000000 D/DZ 0.000000000 0.000000000 0.299396658 H D/DX 0.101143501 -0.003380848 0.000000000 D/DY -0.057278382 0.281516974 0.000000000 D/DZ 0.000000000 0.000000000 0.309455001 H D/DX 0.101143910 -0.003380821 0.000000000 D/DY -0.057278030 0.281517345 0.000000000 D/DZ 0.000000000 0.000000000 0.309455001 C D/DX 1.198816981 -0.077886053 0.000000000 D/DY -1.738062964 -0.125084483 0.000000000 D/DZ 0.000000000 0.000000000 -0.300723299 C D/DX 1.198819148 -0.077885645 0.000000000 D/DY -1.738061928 -0.125084149 0.000000000 D/DZ 0.000000000 0.000000000 -0.300723299 H D/DX -0.331087404 -0.106737112 0.000000000 D/DY 0.477876142 0.174811861 0.000000000 D/DZ 0.000000000 0.000000000 0.319375249 H D/DX -0.331087610 -0.106736920 0.000000000 D/DY 0.477875540 0.174811499 0.000000000 D/DZ 0.000000000 0.000000000 0.319375249 C D/DX -1.360994891 -0.285383314 0.000000000 D/DY 0.227468320 -0.222510823 0.000000000 D/DZ 0.000000000 0.000000000 -0.902670023 C D/DX -1.360994225 -0.285382965 0.000000000 D/DY 0.227469225 -0.222510751 0.000000000 D/DZ 0.000000000 0.000000000 -0.902670023 H D/DX 0.035511623 0.062916688 0.000000000 D/DY 0.801470151 0.294598338 0.000000000 D/DZ 0.000000000 0.000000000 0.421603333 H D/DX 0.035511586 0.062916573 0.000000000 D/DY 0.801468790 0.294598042 0.000000000 D/DZ 0.000000000 0.000000000 0.421603333 H D/DX 0.596439194 0.264482915 0.000000000 D/DY -0.298042515 0.052837425 0.000000000 D/DZ 0.000000000 0.000000000 0.393325341 H D/DX 0.596438048 0.264482452 0.000000000 D/DY -0.298042339 0.052837693 0.000000000 D/DZ 0.000000000 0.000000000 0.393325341 ------------------------------------------ ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3) ------------------------------------------ X Y Z X 17.72813 Y 1.60179 9.86824 Z 0.00000 0.00000 1.49217 MEAN ALPHA POLARIZABILITY = 9.69618 -------------------------------------- ------- ALPHA POLARIZABILITY DERIVATIVE TENSOR BOHR**2 -------------------------------------- ------- ATOM ALP-XX ALP-XY ALP-YY ALP-XZ ALP-YZ ALP-ZZ C D/DX 50.84978 2.80584 0.14033 0.00000 0.00000 -0.01581 D/DY -7.83134 1.09894 1.27997 0.00000 0.00000 0.18705 D/DZ 0.00000 0.00000 0.00000 6.56017 0.60747 0.00000 C D/DX -50.84981 -2.80582 -0.14038 0.00000 0.00000 0.01581 D/DY 7.83137 -1.09893 -1.28000 0.00000 0.00000 -0.18705 D/DZ 0.00000 0.00000 0.00000 -6.56017 -0.60747 0.00000 C D/DX -30.68448 -1.01495 2.71171 0.00000 0.00000 0.24655 D/DY -13.05021 -0.90269 -1.01859 0.00000 0.00000 -0.34883 D/DZ 0.00000 0.00000 0.00000 -1.40946 -2.27951 0.00000 C D/DX 30.68444 1.01495 -2.71167 0.00000 0.00000 -0.24655 D/DY 13.05019 0.90268 1.01861 0.00000 0.00000 0.34883 D/DZ 0.00000 0.00000 0.00000 1.40946 2.27951 0.00000 C D/DX 24.71870 -0.51973 -4.00187 0.00000 0.00000 -0.27728 D/DY -21.22188 0.45572 1.35256 0.00000 0.00000 -0.26259 D/DZ 0.00000 0.00000 0.00000 1.06961 -1.12744 0.00000 C D/DX -24.71864 0.51972 4.00189 0.00000 0.00000 0.27728 D/DY 21.22187 -0.45572 -1.35256 0.00000 0.00000 0.26259 D/DZ 0.00000 0.00000 0.00000 -1.06961 1.12741 0.00000 H D/DX 1.46836 -2.18240 0.91246 0.00000 0.00000 0.02057 D/DY -0.43593 1.75256 -6.97180 0.00000 0.00000 -0.14728 D/DZ 0.00000 0.00000 0.00000 0.72967 -1.37069 0.00000 H D/DX -1.46836 2.18240 -0.91246 0.00000 0.00000 -0.02057 D/DY 0.43594 -1.75256 6.97182 0.00000 0.00000 0.14728 D/DZ 0.00000 0.00000 0.00000 -0.72966 1.37071 0.00000 H D/DX -2.47465 -2.00455 -0.98720 0.00000 0.00000 -0.04621 D/DY -0.91137 -2.28142 -4.59250 0.00000 0.00000 -0.11916 D/DZ 0.00000 0.00000 0.00000 -1.02531 -1.13621 0.00000 H D/DX 2.47465 2.00455 0.98719 0.00000 0.00000 0.04621 D/DY 0.91136 2.28142 4.59250 0.00000 0.00000 0.11916 D/DZ 0.00000 0.00000 0.00000 1.02531 1.13621 0.00000 C D/DX 46.20958 6.37490 1.66539 0.00000 0.00000 0.16213 D/DY 12.28010 4.18515 -0.27262 0.00000 0.00000 0.58677 D/DZ 0.00000 0.00000 0.00000 6.83394 2.70692 0.00000 C D/DX -46.20953 -6.37489 -1.66536 0.00000 0.00000 -0.16213 D/DY -12.28010 -4.18515 0.27264 0.00000 0.00000 -0.58677 D/DZ 0.00000 0.00000 0.00000 -6.83394 -2.70689 0.00000 H D/DX -0.75237 2.46438 -1.11708 0.00000 0.00000 -0.13534 D/DY 0.70746 -1.63146 5.22000 0.00000 0.00000 0.10376 D/DZ 0.00000 0.00000 0.00000 -1.38577 1.09610 0.00000 H D/DX 0.75238 -2.46439 1.11708 0.00000 0.00000 0.13534 D/DY -0.70743 1.63147 -5.22001 0.00000 0.00000 -0.10376 D/DZ 0.00000 0.00000 0.00000 1.38577 -1.09612 0.00000 C D/DX -18.22088 -4.53942 -1.87320 0.00000 0.00000 -0.49344 D/DY -18.33598 -4.19090 -0.07124 0.00000 0.00000 -0.48772 D/DZ 0.00000 0.00000 0.00000 -8.07335 -3.10143 0.00000 C D/DX 18.22089 4.53940 1.87323 0.00000 0.00000 0.49344 D/DY 18.33596 4.19089 0.07126 0.00000 0.00000 0.48772 D/DZ 0.00000 0.00000 0.00000 8.07335 3.10144 0.00000 H D/DX -2.15995 -2.17010 -0.08262 0.00000 0.00000 0.11053 D/DY -0.67916 -1.91227 -5.36631 0.00000 0.00000 -0.14867 D/DZ 0.00000 0.00000 0.00000 0.63566 -0.97823 0.00000 H D/DX 2.15994 2.17010 0.08262 0.00000 0.00000 -0.11053 D/DY 0.67914 1.91228 5.36628 0.00000 0.00000 0.14867 D/DZ 0.00000 0.00000 0.00000 -0.63566 0.97824 0.00000 H D/DX -11.55773 0.09814 -0.03185 0.00000 0.00000 -0.12073 D/DY 1.60443 -2.89326 -0.08054 0.00000 0.00000 0.18002 D/DZ 0.00000 0.00000 0.00000 -1.19960 0.57390 0.00000 H D/DX 11.55770 -0.09813 0.03182 0.00000 0.00000 0.12073 D/DY -1.60442 2.89326 0.08055 0.00000 0.00000 -0.18002 D/DZ 0.00000 0.00000 0.00000 1.19960 -0.57392 0.00000 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 H 1.00782 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 C 12.00000 12 C 12.00000 13 H 1.00782 14 H 1.00782 15 C 12.00000 16 C 12.00000 17 H 1.00782 18 H 1.00782 19 H 1.00782 20 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 RAMAN INTENSITIES IN ANGSTROM**4/AMU, DEPOLARIZATIONS ARE DIMENSIONLESS 1 2 3 4 5 FREQUENCY: 5.89 1.46 0.04 0.03 0.01 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 12.675 1.828 0.000 0.000 0.000 DEPOLARIZATION: 0.750 0.750 0.124 0.009 0.750 1 C X 0.00000000 -0.00787483 -0.03835137 0.07884703 0.00000000 Y 0.00000000 -0.04844439 0.07884693 0.03835143 0.00000001 Z 0.03050819 0.00000000 -0.00000001 0.00000000 0.08768765 2 C X 0.00000000 0.00787483 -0.03835137 0.07884703 0.00000000 Y 0.00000000 0.04844439 0.07884693 0.03835143 0.00000001 Z -0.03050819 0.00000000 -0.00000001 0.00000000 0.08768765 3 C X 0.00000000 -0.04481010 -0.03835130 0.07884693 0.00000000 Y 0.00000000 -0.01693640 0.07884703 0.03835133 0.00000001 Z -0.05529802 0.00000000 -0.00000001 0.00000000 0.08768859 4 C X 0.00000000 0.04481010 -0.03835130 0.07884693 0.00000000 Y 0.00000000 0.01693640 0.07884703 0.03835133 0.00000001 Z 0.05529802 0.00000000 -0.00000001 0.00000000 0.08768859 5 C X 0.00000000 -0.03720319 -0.03835141 0.07884708 0.00000000 Y 0.00000000 0.03051061 0.07884704 0.03835133 0.00000001 Z -0.08534398 0.00000000 -0.00000001 0.00000000 0.08768808 6 C X 0.00000000 0.03720319 -0.03835141 0.07884708 0.00000000 Y 0.00000000 -0.03051061 0.07884704 0.03835133 0.00000001 Z 0.08534398 0.00000000 -0.00000001 0.00000000 0.08768808 7 H X 0.00000000 -0.08010607 -0.03835139 0.07884696 0.00000000 Y 0.00000000 -0.02999997 0.07884700 0.03835134 0.00000001 Z -0.09910130 0.00000000 -0.00000001 0.00000000 0.08768963 8 H X 0.00000000 0.08010607 -0.03835139 0.07884696 0.00000000 Y 0.00000000 0.02999997 0.07884700 0.03835134 0.00000001 Z 0.09910130 0.00000000 -0.00000001 0.00000000 0.08768963 9 H X 0.00000000 -0.06675348 -0.03835136 0.07884706 0.00000000 Y 0.00000000 0.05377212 0.07884699 0.03835138 0.00000001 Z -0.15226613 0.00000000 -0.00000001 0.00000000 0.08768947 10 H X 0.00000000 0.06675348 -0.03835136 0.07884706 0.00000000 Y 0.00000000 -0.05377212 0.07884699 0.03835138 0.00000001 Z 0.15226613 0.00000000 -0.00000001 0.00000000 0.08768947 11 C X 0.00000000 0.01809070 -0.03835134 0.07884704 0.00000000 Y 0.00000000 0.09945881 0.07884701 0.03835137 0.00000001 Z -0.05961747 0.00000000 -0.00000001 0.00000000 0.08768662 12 C X 0.00000000 -0.01809070 -0.03835134 0.07884704 0.00000000 Y 0.00000000 -0.09945881 0.07884701 0.03835137 0.00000001 Z 0.05961747 0.00000000 -0.00000001 0.00000000 0.08768662 13 H X 0.00000000 0.05485090 -0.03835131 0.07884702 0.00000000 Y 0.00000000 0.10783893 0.07884702 0.03835136 0.00000001 Z -0.00902907 0.00000000 -0.00000001 0.00000000 0.08771828 14 H X 0.00000000 -0.05485090 -0.03835131 0.07884702 0.00000000 Y 0.00000000 -0.10783893 0.07884702 0.03835136 0.00000001 Z 0.00902907 0.00000000 -0.00000001 0.00000000 0.08771828 15 C X 0.00000000 -0.01238970 -0.03835141 0.07884702 0.00000000 Y 0.00000000 0.13350471 0.07884709 0.03835138 0.00000001 Z -0.13792594 0.00000000 -0.00000001 0.00000000 0.08764909 16 C X 0.00000000 0.01238970 -0.03835141 0.07884702 0.00000000 Y 0.00000000 -0.13350471 0.07884709 0.03835138 0.00000001 Z 0.13792594 0.00000000 -0.00000001 0.00000000 0.08764909 17 H X 0.00000000 -0.04955018 -0.03835153 0.07884697 0.00000000 Y 0.00000000 0.12777739 0.07884708 0.03835136 0.00000001 Z -0.19155946 0.00000000 -0.00000001 0.00000000 0.08761382 18 H X 0.00000000 0.04955018 -0.03835153 0.07884697 0.00000000 Y 0.00000000 -0.12777739 0.07884708 0.03835136 0.00000001 Z 0.19155946 0.00000000 -0.00000001 0.00000000 0.08761382 19 H X 0.00000000 -0.00148331 -0.03835138 0.07884703 0.00000000 Y 0.00000000 0.16950640 0.07884719 0.03835146 0.00000001 Z -0.15260684 0.00000000 -0.00000001 0.00000000 0.08765082 20 H X 0.00000000 0.00148331 -0.03835138 0.07884703 0.00000000 Y 0.00000000 -0.16950640 0.07884719 0.03835146 0.00000001 Z 0.15260684 0.00000000 -0.00000001 0.00000000 0.08765082 TRANS. SAYVETZ X 0.00000000 0.00000000 -4.98867883 10.25628264 -0.00000037 Y 0.00000000 0.00000000 10.25628264 4.98867883 0.00000089 Z 0.00000000 0.00000000 -0.00000096 -0.00000006 11.40518498 TOTAL 0.00000000 0.00000000 11.40518522 11.40518522 11.40518498 ROT. SAYVETZ X 10.86938265 0.00000000 0.00000000 0.00000000 0.00000000 Y-42.04046823 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000-54.34050506 0.00000002 0.00000000 0.00000000 TOTAL 43.42285629 54.34050506 0.00000002 0.00000000 0.00000000 6 7 8 9 10 FREQUENCY: 7.46 38.65 58.28 155.47 197.57 IR INTENSITY: 0.00000 0.00004 0.00000 0.00621 0.00536 RAMAN INTENSITY: 9.605 0.000 3.994 0.000 0.000 DEPOLARIZATION: 0.750 0.750 0.750 0.750 0.580 1 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01043314 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05725408 Z -0.04749730 -0.04186743 -0.04922440 -0.02747585 0.00000000 2 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01043314 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05725408 Z 0.04749730 -0.04186743 0.04922440 -0.02747585 0.00000000 3 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01363716 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06228991 Z -0.11409466 -0.04978769 0.02996113 -0.06330319 0.00000000 4 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01363716 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06228991 Z 0.11409466 -0.04978769 -0.02996113 -0.06330319 0.00000000 5 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.00632979 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06114093 Z -0.06781805 -0.04704066 0.08134391 -0.06862280 0.00000000 6 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.00632979 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06114093 Z 0.06781805 -0.04704066 -0.08134391 -0.06862280 0.00000000 7 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.01447673 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06264527 Z -0.20374949 -0.05469170 0.05676195 -0.05126917 0.00000000 8 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.01447673 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06264527 Z 0.20374949 -0.05469170 -0.05676195 -0.05126917 0.00000000 9 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.00147664 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05929461 Z -0.12220409 -0.05264360 0.15290956 -0.05913682 0.00000000 10 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.00147664 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05929461 Z 0.12220409 -0.05264360 -0.15290956 -0.05913682 0.00000000 11 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.02839322 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.03147581 Z 0.10190041 -0.02595347 0.08838555 0.12215884 0.00000000 12 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.02839322 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.03147581 Z -0.10190041 -0.02595347 -0.08838555 0.12215884 0.00000000 13 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.11769985 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.05175982 Z 0.19264449 -0.16176213 0.26611777 0.34818446 0.00000000 14 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.11769985 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.05175982 Z -0.19264449 -0.16176213 -0.26611777 0.34818446 0.00000000 15 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.05485503 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.12650884 Z 0.05114969 0.14925048 -0.09169522 0.02124802 0.00000000 16 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.05485503 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.12650884 Z -0.05114969 0.14925048 0.09169522 0.02124802 0.00000000 17 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.15702747 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.11002286 Z -0.03897298 0.30203721 -0.29060219 -0.21318658 0.00000000 18 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.15702747 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.11002286 Z 0.03897298 0.30203721 0.29060219 -0.21318658 0.00000000 19 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.02351740 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.23044220 Z 0.09812193 0.15157459 -0.05284635 0.16576902 0.00000000 20 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.02351740 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.23044220 Z -0.09812193 0.15157459 0.05284635 0.16576902 0.00000000 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000132 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000628 Z 0.00000000 0.00234580 0.00000000 -0.00017857 0.00000000 TOTAL 0.00000000 0.00234580 0.00000000 0.00017857 0.00000642 ROT. SAYVETZ X 16.06216719 0.00000000 -0.05931913 0.00000000 0.00000000 Y 28.44906439 0.00000000 -0.00504952 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 32.67020783 0.00000000 0.05953366 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 292.15 330.65 444.46 477.20 526.06 IR INTENSITY: 0.00000 0.00000 0.00000 0.00168 0.07469 RAMAN INTENSITY: 6.814 1.844 1.669 0.000 0.000 DEPOLARIZATION: 0.417 0.750 0.173 0.750 0.750 1 C X 0.02416003 0.00000000 0.05987666 0.00000000 0.00000000 Y 0.06696525 0.00000000 -0.06278808 0.00000000 0.00000000 Z 0.00000000 -0.12144339 0.00000000 -0.01130940 0.13086144 2 C X -0.02416003 0.00000000 -0.05987666 0.00000000 0.00000000 Y -0.06696525 0.00000000 0.06278808 0.00000000 0.00000000 Z 0.00000000 0.12144339 0.00000000 -0.01130940 0.13086144 3 C X 0.05527287 0.00000000 -0.02480779 0.00000000 0.00000000 Y 0.03577140 0.00000000 -0.00360008 0.00000000 0.00000000 Z 0.00000000 -0.07631277 0.00000000 -0.11960454 -0.06324372 4 C X -0.05527287 0.00000000 0.02480779 0.00000000 0.00000000 Y -0.03577140 0.00000000 0.00360008 0.00000000 0.00000000 Z 0.00000000 0.07631277 0.00000000 -0.11960454 -0.06324372 5 C X 0.03776869 0.00000000 -0.02985058 0.00000000 0.00000000 Y -0.04449370 0.00000000 0.07026413 0.00000000 0.00000000 Z 0.00000000 0.06629713 0.00000000 0.12521094 -0.04104462 6 C X -0.03776869 0.00000000 0.02985058 0.00000000 0.00000000 Y 0.04449370 0.00000000 -0.07026413 0.00000000 0.00000000 Z 0.00000000 -0.06629713 0.00000000 0.12521094 -0.04104462 7 H X 0.10309268 0.00000000 -0.11532151 0.00000000 0.00000000 Y 0.05348933 0.00000000 -0.03880027 0.00000000 0.00000000 Z 0.00000000 -0.11628308 0.00000000 -0.23558619 -0.22467006 8 H X -0.10309268 0.00000000 0.11532151 0.00000000 0.00000000 Y -0.05348933 0.00000000 0.03880027 0.00000000 0.00000000 Z 0.00000000 0.11628308 0.00000000 -0.23558619 -0.22467006 9 H X 0.08072121 0.00000000 -0.03523275 0.00000000 0.00000000 Y -0.08109276 0.00000000 0.07382791 0.00000000 0.00000000 Z 0.00000000 0.09169227 0.00000000 0.28430132 -0.18503283 10 H X -0.08072121 0.00000000 0.03523275 0.00000000 0.00000000 Y 0.08109276 0.00000000 -0.07382791 0.00000000 0.00000000 Z 0.00000000 -0.09169227 0.00000000 0.28430132 -0.18503283 11 C X -0.02488098 0.00000000 -0.11041944 0.00000000 0.00000000 Y -0.03035937 0.00000000 -0.00278374 0.00000000 0.00000000 Z 0.00000000 -0.03001002 0.00000000 0.00007057 0.04651973 12 C X 0.02488098 0.00000000 0.11041944 0.00000000 0.00000000 Y 0.03035937 0.00000000 0.00278374 0.00000000 0.00000000 Z 0.00000000 0.03001002 0.00000000 0.00007057 0.04651973 13 H X 0.04675211 0.00000000 -0.16299803 0.00000000 0.00000000 Y -0.01366764 0.00000000 -0.01254869 0.00000000 0.00000000 Z 0.00000000 -0.25257561 0.00000000 0.01149319 -0.13519535 14 H X -0.04675211 0.00000000 0.16299803 0.00000000 0.00000000 Y 0.01366764 0.00000000 0.01254869 0.00000000 0.00000000 Z 0.00000000 0.25257561 0.00000000 0.01149319 -0.13519535 15 C X -0.11249256 0.00000000 -0.09021694 0.00000000 0.00000000 Y 0.06620287 0.00000000 -0.03959643 0.00000000 0.00000000 Z 0.00000000 -0.02501152 0.00000000 0.00046222 -0.01917997 16 C X 0.11249256 0.00000000 0.09021694 0.00000000 0.00000000 Y -0.06620287 0.00000000 0.03959643 0.00000000 0.00000000 Z 0.00000000 0.02501152 0.00000000 0.00046222 -0.01917997 17 H X -0.22693010 0.00000000 -0.06558096 0.00000000 0.00000000 Y 0.04704578 0.00000000 -0.03672499 0.00000000 0.00000000 Z 0.00000000 0.19511167 0.00000000 -0.02307950 0.15967339 18 H X 0.22693010 0.00000000 0.06558096 0.00000000 0.00000000 Y -0.04704578 0.00000000 0.03672499 0.00000000 0.00000000 Z 0.00000000 -0.19511167 0.00000000 -0.02307950 0.15967339 19 H X -0.07762050 0.00000000 -0.10051334 0.00000000 0.00000000 Y 0.18359853 0.00000000 -0.06922737 0.00000000 0.00000000 Z 0.00000000 -0.23847557 0.00000000 0.02442858 -0.25670713 20 H X 0.07762050 0.00000000 0.10051334 0.00000000 0.00000000 Y -0.18359853 0.00000000 0.06922737 0.00000000 0.00000000 Z 0.00000000 0.23847557 0.00000000 0.02442858 -0.25670713 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.00000708 -0.00000133 TOTAL 0.00000000 0.00000000 0.00000000 0.00000708 0.00000133 ROT. SAYVETZ X 0.00000000 -0.00105312 0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.00777430 0.00000000 0.00000000 0.00000000 Z 0.00689193 0.00000000 0.00356211 0.00000000 0.00000000 TOTAL 0.00689193 0.00784530 0.00356211 0.00000000 0.00000000 16 17 18 19 20 FREQUENCY: 528.44 629.32 738.22 740.26 795.49 IR INTENSITY: 0.05483 0.00000 0.00000 0.00000 0.00524 RAMAN INTENSITY: 0.000 5.547 6.993 14.236 0.000 DEPOLARIZATION: 0.739 0.354 0.720 0.750 0.750 1 C X -0.03342712 -0.06919527 -0.00066808 0.00000000 0.00000000 Y -0.02051750 -0.03838516 0.03982412 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.02349525 0.07153917 2 C X -0.03342712 0.06919527 0.00066808 0.00000000 0.00000000 Y -0.02051750 0.03838516 -0.03982412 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.02349525 0.07153917 3 C X -0.05027495 -0.03722936 -0.09870454 0.00000000 0.00000000 Y -0.04171743 -0.07881264 0.08846437 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.08039580 0.01214918 4 C X -0.05027495 0.03722936 0.09870454 0.00000000 0.00000000 Y -0.04171743 0.07881264 -0.08846437 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.08039580 0.01214918 5 C X -0.05465601 -0.01278554 -0.12237274 0.00000000 0.00000000 Y -0.04431936 0.01413729 -0.06278889 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.07736580 0.01559178 6 C X -0.05465601 0.01278554 0.12237274 0.00000000 0.00000000 Y -0.04431936 -0.01413729 0.06278889 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.07736580 0.01559178 7 H X -0.05448062 -0.05011737 -0.05735809 0.00000000 0.00000000 Y -0.04527961 -0.08460371 0.10470628 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.12472553 -0.25763923 8 H X -0.05448062 0.05011737 0.05735809 0.00000000 0.00000000 Y -0.04527961 0.08460371 -0.10470628 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.12472553 -0.25763923 9 H X -0.05293360 -0.11120998 -0.09485648 0.00000000 0.00000000 Y -0.04534684 0.09260295 -0.08534959 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.14096808 -0.25345895 10 H X -0.05293360 0.11120998 0.09485648 0.00000000 0.00000000 Y -0.04534684 -0.09260295 0.08534959 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.14096808 -0.25345895 11 C X 0.01440623 0.05602832 0.00412975 0.00000000 0.00000000 Y 0.09768927 -0.10250752 -0.02102981 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.09839590 -0.09537823 12 C X 0.01440623 -0.05602832 -0.00412975 0.00000000 0.00000000 Y 0.09768927 0.10250752 0.02102981 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.09839590 -0.09537823 13 H X 0.02818867 0.03090619 -0.00094404 0.00000000 0.00000000 Y 0.09898860 -0.10831511 -0.02213330 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.12723751 0.14291983 14 H X 0.02818867 -0.03090619 0.00094404 0.00000000 0.00000000 Y 0.09898860 0.10831511 0.02213330 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.12723751 0.14291983 15 C X 0.10289967 -0.03372783 -0.00834416 0.00000000 0.00000000 Y 0.01669960 -0.01226325 -0.01485541 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.01637338 0.01408717 16 C X 0.10289967 0.03372783 0.00834416 0.00000000 0.00000000 Y 0.01669960 0.01226325 0.01485541 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.01637338 0.01408717 17 H X 0.27451162 -0.25376938 -0.04655643 0.00000000 0.00000000 Y 0.04528507 -0.04695584 -0.02069287 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.20510133 -0.20314035 18 H X 0.27451162 0.25376938 0.04655643 0.00000000 0.00000000 Y 0.04528507 0.04695584 0.02069287 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.20510133 -0.20314035 19 H X 0.05537784 0.02809682 0.00061215 0.00000000 0.00000000 Y -0.14693119 0.19559157 0.01572936 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.35939116 0.35712398 20 H X 0.05537784 -0.02809682 -0.00061215 0.00000000 0.00000000 Y -0.14693119 -0.19559157 -0.01572936 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.35939116 0.35712398 TRANS. SAYVETZ X -0.00000154 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000209 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000396 TOTAL 0.00000260 0.00000000 0.00000000 0.00000000 0.00000396 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00067665 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00139304 0.00000000 Z 0.00000000 0.00128738 0.00026771 0.00000000 0.00000000 TOTAL 0.00000000 0.00128738 0.00026771 0.00154868 0.00000000 21 22 23 24 25 FREQUENCY: 797.66 918.56 945.75 1021.12 1022.94 IR INTENSITY: 0.13265 0.00000 0.00000 0.43241 0.00000 RAMAN INTENSITY: 0.000 18.962 10.686 0.000 5.444 DEPOLARIZATION: 0.731 0.750 0.111 0.750 0.750 1 C X 0.00756377 0.00000000 -0.04087815 0.00000000 0.00000000 Y -0.00311550 0.00000000 0.00793866 0.00000000 0.00000000 Z 0.00000000 -0.14179408 0.00000000 0.09519871 0.00149925 2 C X 0.00756377 0.00000000 0.04087815 0.00000000 0.00000000 Y -0.00311550 0.00000000 -0.00793866 0.00000000 0.00000000 Z 0.00000000 0.14179408 0.00000000 0.09519871 -0.00149925 3 C X -0.07236725 0.00000000 0.00159373 0.00000000 0.00000000 Y 0.03875983 0.00000000 -0.11535299 0.00000000 0.00000000 Z 0.00000000 0.05591438 0.00000000 -0.05677844 0.06420051 4 C X -0.07236725 0.00000000 -0.00159373 0.00000000 0.00000000 Y 0.03875983 0.00000000 0.11535299 0.00000000 0.00000000 Z 0.00000000 -0.05591438 0.00000000 -0.05677844 -0.06420051 5 C X -0.07547848 0.00000000 -0.03268243 0.00000000 0.00000000 Y 0.01465418 0.00000000 -0.11658680 0.00000000 0.00000000 Z 0.00000000 -0.05471902 0.00000000 -0.06194453 0.06977984 6 C X -0.07547848 0.00000000 0.03268243 0.00000000 0.00000000 Y 0.01465418 0.00000000 0.11658680 0.00000000 0.00000000 Z 0.00000000 0.05471902 0.00000000 -0.06194453 -0.06977984 7 H X -0.12130557 0.00000000 0.10017017 0.00000000 0.00000000 Y 0.02032405 0.00000000 -0.08641861 0.00000000 0.00000000 Z 0.00000000 0.17886662 0.00000000 0.35201996 -0.43522928 8 H X -0.12130557 0.00000000 -0.10017017 0.00000000 0.00000000 Y 0.02032405 0.00000000 0.08641861 0.00000000 0.00000000 Z 0.00000000 -0.17886662 0.00000000 0.35201996 0.43522928 9 H X -0.11184310 0.00000000 -0.10019736 0.00000000 0.00000000 Y 0.04597916 0.00000000 -0.07227883 0.00000000 0.00000000 Z 0.00000000 -0.17845732 0.00000000 0.35890191 -0.44652974 10 H X -0.11184310 0.00000000 0.10019736 0.00000000 0.00000000 Y 0.04597916 0.00000000 0.07227883 0.00000000 0.00000000 Z 0.00000000 0.17845732 0.00000000 0.35890191 0.44652974 11 C X 0.10274760 0.00000000 -0.05176084 0.00000000 0.00000000 Y -0.07192657 0.00000000 0.03660799 0.00000000 0.00000000 Z 0.00000000 -0.06508517 0.00000000 -0.04577227 0.00004716 12 C X 0.10274760 0.00000000 0.05176084 0.00000000 0.00000000 Y -0.07192657 0.00000000 -0.03660799 0.00000000 0.00000000 Z 0.00000000 0.06508517 0.00000000 -0.04577227 -0.00004716 13 H X 0.10820873 0.00000000 -0.05559711 0.00000000 0.00000000 Y -0.07558195 0.00000000 0.03979206 0.00000000 0.00000000 Z 0.00000000 0.07959808 0.00000000 0.01665508 0.00397187 14 H X 0.10820873 0.00000000 0.05559711 0.00000000 0.00000000 Y -0.07558195 0.00000000 -0.03979206 0.00000000 0.00000000 Z 0.00000000 -0.07959808 0.00000000 0.01665508 -0.00397187 15 C X 0.05088503 0.00000000 -0.03623230 0.00000000 0.00000000 Y 0.00676402 0.00000000 -0.00090096 0.00000000 0.00000000 Z 0.00000000 0.00571507 0.00000000 0.00056286 -0.00170970 16 C X 0.05088503 0.00000000 0.03623230 0.00000000 0.00000000 Y 0.00676402 0.00000000 0.00090096 0.00000000 0.00000000 Z 0.00000000 -0.00571507 0.00000000 0.00056286 0.00170970 17 H X -0.14777335 0.00000000 0.10092961 0.00000000 0.00000000 Y -0.02244641 0.00000000 0.01993381 0.00000000 0.00000000 Z 0.00000000 -0.11180024 0.00000000 -0.05960181 -0.00367925 18 H X -0.14777335 0.00000000 -0.10092961 0.00000000 0.00000000 Y -0.02244641 0.00000000 -0.01993381 0.00000000 0.00000000 Z 0.00000000 0.11180024 0.00000000 -0.05960181 0.00367925 19 H X 0.11374897 0.00000000 -0.08398328 0.00000000 0.00000000 Y 0.20870789 0.00000000 -0.15449007 0.00000000 0.00000000 Z 0.00000000 0.22437685 0.00000000 0.15042415 0.01265478 20 H X 0.11374897 0.00000000 0.08398328 0.00000000 0.00000000 Y 0.20870789 0.00000000 0.15449007 0.00000000 0.00000000 Z 0.00000000 -0.22437685 0.00000000 0.15042415 -0.01265478 TRANS. SAYVETZ X -0.00000040 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.00000191 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.00000165 0.00000000 TOTAL 0.00000195 0.00000000 0.00000000 0.00000165 0.00000000 ROT. SAYVETZ X 0.00000000 -0.00074471 0.00000000 0.00000000 0.00135352 Y 0.00000000 0.00057225 0.00000000 0.00000000 0.00315001 Z 0.00000000 0.00000000 -0.00059760 0.00000000 0.00000000 TOTAL 0.00000000 0.00093918 0.00059760 0.00000000 0.00342850 26 27 28 29 30 FREQUENCY: 1145.75 1145.81 1154.61 1163.00 1179.47 IR INTENSITY: 0.00000 0.72912 0.01044 0.00000 0.00311 RAMAN INTENSITY: 4.380 0.000 0.000 9.732 0.000 DEPOLARIZATION: 0.750 0.750 0.713 0.750 0.568 1 C X 0.00000000 0.00000000 0.00265221 0.00000000 -0.03421392 Y 0.00000000 0.00000000 0.10368706 0.00000000 -0.01204297 Z 0.00328214 -0.00554966 0.00000000 0.02522252 0.00000000 2 C X 0.00000000 0.00000000 0.00265221 0.00000000 -0.03421392 Y 0.00000000 0.00000000 0.10368706 0.00000000 -0.01204297 Z -0.00328214 -0.00554966 0.00000000 -0.02522252 0.00000000 3 C X 0.00000000 0.00000000 -0.07084052 0.00000000 0.01869337 Y 0.00000000 0.00000000 -0.05424802 0.00000000 -0.11488970 Z 0.00261124 -0.00160811 0.00000000 -0.07169265 0.00000000 4 C X 0.00000000 0.00000000 -0.07084052 0.00000000 0.01869337 Y 0.00000000 0.00000000 -0.05424802 0.00000000 -0.11488970 Z -0.00261124 -0.00160811 0.00000000 0.07169265 0.00000000 5 C X 0.00000000 0.00000000 0.07260015 0.00000000 0.02048499 Y 0.00000000 0.00000000 -0.05544675 0.00000000 0.12237292 Z -0.00351211 0.00557013 0.00000000 0.07007041 0.00000000 6 C X 0.00000000 0.00000000 0.07260015 0.00000000 0.02048499 Y 0.00000000 0.00000000 -0.05544675 0.00000000 0.12237292 Z 0.00351211 0.00557013 0.00000000 -0.07007041 0.00000000 7 H X 0.00000000 0.00000000 -0.02384021 0.00000000 -0.14319330 Y 0.00000000 0.00000000 -0.03851178 0.00000000 -0.18136331 Z -0.01935128 0.01167648 0.00000000 0.43576135 0.00000000 8 H X 0.00000000 0.00000000 -0.02384021 0.00000000 -0.14319330 Y 0.00000000 0.00000000 -0.03851178 0.00000000 -0.18136331 Z 0.01935128 0.01167648 0.00000000 -0.43576135 0.00000000 9 H X 0.00000000 0.00000000 0.03674631 0.00000000 -0.12544511 Y 0.00000000 0.00000000 -0.02924580 0.00000000 0.24516005 Z 0.02950715 -0.02715900 0.00000000 -0.41655510 0.00000000 10 H X 0.00000000 0.00000000 0.03674631 0.00000000 -0.12544511 Y 0.00000000 0.00000000 -0.02924580 0.00000000 0.24516005 Z -0.02950715 -0.02715900 0.00000000 0.41655510 0.00000000 11 C X 0.00000000 0.00000000 -0.01386882 0.00000000 0.00215471 Y 0.00000000 0.00000000 0.02369859 0.00000000 -0.00037550 Z 0.03173318 0.03271356 0.00000000 0.01047232 0.00000000 12 C X 0.00000000 0.00000000 -0.01386882 0.00000000 0.00215471 Y 0.00000000 0.00000000 0.02369859 0.00000000 -0.00037550 Z -0.03173318 0.03271356 0.00000000 -0.01047232 0.00000000 13 H X 0.00000000 0.00000000 -0.20951734 0.00000000 0.01342683 Y 0.00000000 0.00000000 -0.01909973 0.00000000 0.00097303 Z 0.02194074 0.02352265 0.00000000 0.03027612 0.00000000 14 H X 0.00000000 0.00000000 -0.20951734 0.00000000 0.01342683 Y 0.00000000 0.00000000 -0.01909973 0.00000000 0.00097303 Z -0.02194074 0.02352265 0.00000000 -0.03027612 0.00000000 15 C X 0.00000000 0.00000000 0.03399524 0.00000000 0.01418460 Y 0.00000000 0.00000000 -0.02283005 0.00000000 -0.00348657 Z -0.10249299 -0.10254456 0.00000000 -0.00528575 0.00000000 16 C X 0.00000000 0.00000000 0.03399524 0.00000000 0.01418460 Y 0.00000000 0.00000000 -0.02283005 0.00000000 -0.00348657 Z 0.10249299 -0.10254456 0.00000000 0.00528575 0.00000000 17 H X 0.00000000 0.00000000 -0.19929136 0.00000000 -0.02837460 Y 0.00000000 0.00000000 -0.05820277 0.00000000 -0.00942044 Z 0.44400592 0.44581933 0.00000000 0.04988348 0.00000000 18 H X 0.00000000 0.00000000 -0.19929136 0.00000000 -0.02837460 Y 0.00000000 0.00000000 -0.05820277 0.00000000 -0.00942044 Z -0.44400592 0.44581933 0.00000000 -0.04988348 0.00000000 19 H X 0.00000000 0.00000000 0.10372572 0.00000000 0.02992632 Y 0.00000000 0.00000000 0.20625212 0.00000000 0.04492759 Z 0.39978074 0.39651165 0.00000000 -0.02081846 0.00000000 20 H X 0.00000000 0.00000000 0.10372572 0.00000000 0.02992632 Y 0.00000000 0.00000000 0.20625212 0.00000000 0.04492759 Z -0.39978074 0.39651165 0.00000000 0.02081846 0.00000000 TRANS. SAYVETZ X 0.00000000 0.00000000 -0.00000792 0.00000000 0.00000030 Y 0.00000000 0.00000000 0.00000142 0.00000000 -0.00000066 Z 0.00000000 0.00000308 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000308 0.00000805 0.00000000 0.00000072 ROT. SAYVETZ X 0.00079669 0.00000000 0.00000000 -0.00028291 0.00000000 Y -0.00116692 0.00000000 0.00000000 0.00040890 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00141294 0.00000000 0.00000000 0.00049723 0.00000000 31 32 33 34 35 FREQUENCY: 1187.82 1213.23 1234.94 1246.73 1246.98 IR INTENSITY: 0.00101 0.00000 0.23828 0.17915 0.00000 RAMAN INTENSITY: 0.000 11.660 0.000 0.000 4.994 DEPOLARIZATION: 0.750 0.334 0.715 0.750 0.750 1 C X 0.00000000 0.04874317 -0.03568630 0.00000000 0.00000000 Y 0.00000000 -0.01669573 -0.03086859 0.00000000 0.00000000 Z 0.00073013 0.00000000 0.00000000 0.00226730 -0.00126472 2 C X 0.00000000 -0.04874317 -0.03568630 0.00000000 0.00000000 Y 0.00000000 0.01669573 -0.03086859 0.00000000 0.00000000 Z 0.00073013 0.00000000 0.00000000 0.00226730 0.00126472 3 C X 0.00000000 0.02797475 0.09141986 0.00000000 0.00000000 Y 0.00000000 -0.02017151 0.00532802 0.00000000 0.00000000 Z -0.07618102 0.00000000 0.00000000 -0.00295444 0.00341103 4 C X 0.00000000 -0.02797475 0.09141986 0.00000000 0.00000000 Y 0.00000000 0.02017151 0.00532802 0.00000000 0.00000000 Z -0.07618102 0.00000000 0.00000000 -0.00295444 -0.00341103 5 C X 0.00000000 -0.01770384 -0.07147661 0.00000000 0.00000000 Y 0.00000000 -0.03926628 -0.00070593 0.00000000 0.00000000 Z 0.07471028 0.00000000 0.00000000 0.00048353 -0.00076211 6 C X 0.00000000 0.01770384 -0.07147661 0.00000000 0.00000000 Y 0.00000000 0.03926628 -0.00070593 0.00000000 0.00000000 Z 0.07471028 0.00000000 0.00000000 0.00048353 0.00076211 7 H X 0.00000000 0.06734054 0.26647888 0.00000000 0.00000000 Y 0.00000000 -0.01009101 0.06687463 0.00000000 0.00000000 Z 0.43166936 0.00000000 0.00000000 0.00777231 -0.02833034 8 H X 0.00000000 -0.06734054 0.26647888 0.00000000 0.00000000 Y 0.00000000 0.01009101 0.06687463 0.00000000 0.00000000 Z 0.43166936 0.00000000 0.00000000 0.00777231 0.02833034 9 H X 0.00000000 0.02093612 -0.08073874 0.00000000 0.00000000 Y 0.00000000 -0.07832508 -0.00189583 0.00000000 0.00000000 Z -0.41610235 0.00000000 0.00000000 0.01283504 0.02671349 10 H X 0.00000000 -0.02093612 -0.08073874 0.00000000 0.00000000 Y 0.00000000 0.07832508 -0.00189583 0.00000000 0.00000000 Z -0.41610235 0.00000000 0.00000000 0.01283504 -0.02671349 11 C X 0.00000000 -0.02617846 -0.02535254 0.00000000 0.00000000 Y 0.00000000 0.04598552 0.03977893 0.00000000 0.00000000 Z -0.00169397 0.00000000 0.00000000 -0.06286587 -0.06310013 12 C X 0.00000000 0.02617846 -0.02535254 0.00000000 0.00000000 Y 0.00000000 -0.04598552 0.03977893 0.00000000 0.00000000 Z -0.00169397 0.00000000 0.00000000 -0.06286587 0.06310013 13 H X 0.00000000 -0.27906725 -0.19769884 0.00000000 0.00000000 Y 0.00000000 -0.01074972 0.00185433 0.00000000 0.00000000 Z 0.00014565 0.00000000 0.00000000 0.54896019 0.54806231 14 H X 0.00000000 0.27906725 -0.19769884 0.00000000 0.00000000 Y 0.00000000 0.01074972 0.00185433 0.00000000 0.00000000 Z 0.00014565 0.00000000 0.00000000 0.54896019 -0.54806231 15 C X 0.00000000 0.07056427 0.04935513 0.00000000 0.00000000 Y 0.00000000 -0.03592970 -0.03215682 0.00000000 0.00000000 Z 0.00439603 0.00000000 0.00000000 0.01247237 0.01252185 16 C X 0.00000000 -0.07056427 0.04935513 0.00000000 0.00000000 Y 0.00000000 0.03592970 -0.03215682 0.00000000 0.00000000 Z 0.00439603 0.00000000 0.00000000 0.01247237 -0.01252185 17 H X 0.00000000 -0.28652752 -0.21565135 0.00000000 0.00000000 Y 0.00000000 -0.08919115 -0.07220554 0.00000000 0.00000000 Z -0.02418198 0.00000000 0.00000000 0.28562288 0.28491535 18 H X 0.00000000 0.28652752 -0.21565135 0.00000000 0.00000000 Y 0.00000000 0.08919115 -0.07220554 0.00000000 0.00000000 Z -0.02418198 0.00000000 0.00000000 0.28562288 -0.28491535 19 H X 0.00000000 0.18316570 0.12926754 0.00000000 0.00000000 Y 0.00000000 0.32779855 0.22712953 0.00000000 0.00000000 Z -0.01488492 0.00000000 0.00000000 -0.25274033 -0.25221541 20 H X 0.00000000 -0.18316570 0.12926754 0.00000000 0.00000000 Y 0.00000000 -0.32779855 0.22712953 0.00000000 0.00000000 Z -0.01488492 0.00000000 0.00000000 -0.25274033 0.25221541 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000491 0.00000000 0.00000000 Y 0.00000000 0.00000000 -0.00000084 0.00000000 0.00000000 Z 0.00000066 0.00000000 0.00000000 -0.00000219 0.00000000 TOTAL 0.00000066 0.00000000 0.00000498 0.00000219 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00206753 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00107177 Z 0.00000000 0.00079900 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00079900 0.00000000 0.00000000 0.00232881 36 37 38 39 40 FREQUENCY: 1333.42 1386.80 1418.05 1428.89 1534.16 IR INTENSITY: 0.11391 0.00000 0.00000 0.00098 0.00000 RAMAN INTENSITY: 0.000 73.628 67.227 0.000 20.337 DEPOLARIZATION: 0.326 0.193 0.306 0.222 0.744 1 C X -0.06331863 -0.04862566 -0.13361283 0.11888655 -0.01303245 Y -0.06760483 0.00324688 0.00049884 -0.04159128 0.07031335 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X -0.06331863 0.04862566 0.13361283 0.11888655 0.01303245 Y -0.06760483 -0.00324688 -0.00049884 -0.04159128 -0.07031335 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.00330182 0.02663170 -0.05674428 0.01363213 0.00967910 Y 0.03830941 0.03329549 0.04270185 0.02975344 0.00642283 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.00330182 -0.02663170 0.05674428 0.01363213 -0.00967910 Y 0.03830941 -0.03329549 -0.04270185 0.02975344 -0.00642283 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X 0.03724434 -0.01381542 0.07164504 -0.02610164 0.03293622 Y 0.04013027 0.03279792 0.00350206 -0.01262444 -0.01038758 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.03724434 0.01381542 -0.07164504 -0.02610164 -0.03293622 Y 0.04013027 -0.03279792 -0.00350206 -0.01262444 0.01038758 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X -0.26416330 0.44058908 -0.06390763 -0.38382508 -0.30136522 Y -0.04894208 0.19018444 0.05491362 -0.12024621 -0.10884527 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.26416330 -0.44058908 0.06390763 -0.38382508 0.30136522 Y -0.04894208 -0.19018444 -0.05491362 -0.12024621 0.10884527 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X 0.40705417 -0.32510085 0.19726930 -0.11957730 -0.24310253 Y -0.24609080 0.28324588 -0.08339561 0.06419301 0.21382101 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X 0.40705417 0.32510085 -0.19726930 -0.11957730 0.24310253 Y -0.24609080 -0.28324588 0.08339561 0.06419301 -0.21382101 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.01206180 -0.01396710 -0.03025130 -0.02932061 -0.02950728 Y 0.01192514 0.01829754 0.04558317 0.04596002 0.05609230 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X -0.01206180 0.01396710 0.03025130 -0.02932061 0.02950728 Y 0.01192514 -0.01829754 -0.04558317 0.04596002 -0.05609230 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X -0.01923283 -0.08032308 -0.24101471 -0.23735990 0.26400349 Y 0.00831912 0.00645753 0.00747878 0.00734586 0.13006631 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.01923283 0.08032308 0.24101471 -0.23735990 -0.26400349 Y 0.00831912 -0.00645753 -0.00747878 0.00734586 -0.13006631 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X 0.02961481 -0.00187019 -0.01538660 -0.00629388 0.00670012 Y -0.00811512 -0.00528342 -0.01599647 -0.01380123 -0.04946440 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X 0.02961481 0.00187019 0.01538660 -0.00629388 -0.00670012 Y -0.00811512 0.00528342 0.01599647 -0.01380123 0.04946440 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.05749467 -0.03558969 -0.09066828 -0.09278098 -0.19912185 Y -0.02115968 -0.01078057 -0.03130331 -0.02939244 -0.08771459 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X -0.05749467 0.03558969 0.09066828 -0.09278098 0.19912185 Y -0.02115968 0.01078057 0.03130331 -0.02939244 0.08771459 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.07461283 -0.00653558 -0.01791879 -0.00948989 0.02015791 Y 0.13349880 -0.01742900 -0.00986569 -0.01354165 0.00848583 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.07461283 0.00653558 0.01791879 -0.00948989 -0.02015791 Y 0.13349880 0.01742900 0.00986569 -0.01354165 -0.00848583 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000112 0.00000000 0.00000000 0.00000138 0.00000000 Y -0.00000139 0.00000000 0.00000000 -0.00000067 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000179 0.00000000 0.00000000 0.00000153 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00156640 0.00053674 0.00000000 -0.00037809 TOTAL 0.00000000 0.00156640 0.00053674 0.00000000 0.00037809 41 42 43 44 45 FREQUENCY: 1552.60 1565.81 1666.69 1716.22 1724.84 IR INTENSITY: 0.39782 0.00000 0.44000 0.00000 0.03478 RAMAN INTENSITY: 0.000 37.974 0.000 167.040 0.000 DEPOLARIZATION: 0.271 0.342 0.690 0.363 0.126 1 C X 0.01366591 -0.00367892 0.00577809 -0.02496948 0.01771352 Y -0.00523522 -0.05289177 0.09681204 0.01350778 0.04322608 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X 0.01366591 0.00367892 0.00577809 0.02496948 0.01771352 Y -0.00523522 0.05289177 0.09681204 -0.01350778 0.04322608 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.01365033 -0.02059579 0.06631828 -0.02501816 0.03866128 Y 0.01132842 -0.01104196 -0.04858550 -0.00725886 -0.00306425 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.01365033 0.02059579 0.06631828 0.02501816 0.03866128 Y 0.01132842 0.01104196 -0.04858550 0.00725886 -0.00306425 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X 0.01302049 -0.01761750 -0.08979290 0.00840817 -0.02735239 Y -0.00674544 0.01420876 0.00307404 0.00935989 -0.02047703 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.01302049 0.01761750 -0.08979290 -0.00840817 -0.02735239 Y -0.00674544 -0.01420876 0.00307404 -0.00935989 -0.02047703 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X -0.00933271 0.25967824 -0.12666728 0.04124462 -0.12332622 Y 0.01492144 0.09337492 -0.13761409 0.01832320 -0.06899712 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.00933271 -0.25967824 -0.12666728 -0.04124462 -0.12332622 Y 0.01492144 -0.09337492 -0.13761409 -0.01832320 -0.06899712 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X -0.04467698 0.21360497 0.19405999 0.01478742 -0.02613127 Y 0.04077646 -0.17200442 -0.24102869 0.00945507 -0.03023671 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X -0.04467698 -0.21360497 0.19405999 -0.01478742 -0.02613127 Y 0.04077646 0.17200442 -0.24102869 -0.00945507 -0.03023671 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.02134084 -0.00264654 0.04417577 -0.07785230 -0.06176363 Y 0.06439438 0.03808629 0.00081190 -0.02098051 -0.02551572 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X -0.02134084 0.00264654 0.04417577 0.07785230 -0.06176363 Y 0.06439438 -0.03808629 0.00081190 0.02098051 -0.02551572 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X 0.48938006 0.41951760 0.04142942 0.16821144 0.20445627 Y 0.19007503 0.14086439 0.00258967 0.03236867 0.03236238 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X 0.48938006 -0.41951760 0.04142942 -0.16821144 0.20445627 Y 0.19007503 -0.14086439 0.00258967 -0.03236867 0.03236238 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.00525787 -0.01317708 -0.01928957 -0.00540025 -0.01299897 Y -0.07165832 -0.05416375 -0.00462143 -0.02369194 -0.02563672 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X -0.00525787 0.01317708 -0.01928957 0.00540025 -0.01299897 Y -0.07165832 0.05416375 -0.00462143 0.02369194 -0.02563672 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.27398701 -0.19558262 -0.12044994 0.38141138 0.36575324 Y -0.12504168 -0.09258338 -0.02678864 0.04616713 0.04148007 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X -0.27398701 0.19558262 -0.12044994 -0.38141138 0.36575324 Y -0.12504168 0.09258338 -0.02678864 -0.04616713 0.04148007 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.00010438 -0.01565023 -0.07397801 0.14434830 0.12386859 Y -0.02647448 -0.03768410 -0.16262619 0.43816410 0.40007138 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.00010438 0.01565023 -0.07397801 -0.14434830 0.12386859 Y -0.02647448 0.03768410 -0.16262619 -0.43816410 0.40007138 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X -0.00000054 0.00000000 0.00000086 0.00000000 0.00000024 Y 0.00000034 0.00000000 -0.00000033 0.00000000 0.00000026 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000064 0.00000000 0.00000092 0.00000000 0.00000035 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.00034647 0.00000000 -0.00052042 0.00000000 TOTAL 0.00000000 0.00034647 0.00000000 0.00052042 0.00000000 46 47 48 49 50 FREQUENCY: 1819.25 1888.91 1948.25 2038.69 2040.37 IR INTENSITY: 0.44116 0.00000 0.00000 0.00000 0.01558 RAMAN INTENSITY: 0.000 6.754 579.124 472.600 0.000 DEPOLARIZATION: 0.413 0.552 0.428 0.273 0.199 1 C X 0.10338377 -0.01774299 0.08145802 0.02483927 -0.02949156 Y -0.02674502 -0.13608672 -0.01854088 0.02605383 -0.01085222 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X 0.10338377 0.01774299 -0.08145802 -0.02483927 -0.02949156 Y -0.02674502 0.13608672 0.01854088 -0.02605383 -0.01085222 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.07459311 0.06040215 -0.12201260 -0.00181839 -0.00284368 Y -0.05092112 0.07523925 -0.01171547 -0.01229013 0.00589563 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.07459311 -0.06040215 0.12201260 0.00181839 -0.00284368 Y -0.05092112 -0.07523925 0.01171547 0.01229013 0.00589563 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X -0.04317316 0.02298435 0.11261984 -0.00386377 0.01137429 Y 0.07433330 -0.08785633 -0.05412773 0.01249644 -0.00320501 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X -0.04317316 -0.02298435 -0.11261984 0.00386377 0.01137429 Y 0.07433330 0.08785633 0.05412773 -0.01249644 -0.00320501 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X 0.27423886 -0.13281624 0.12095617 0.01397019 -0.00189586 Y 0.06902018 0.01705967 0.08695303 -0.01004275 0.00947316 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X 0.27423886 0.13281624 -0.12095617 -0.01397019 -0.00189586 Y 0.06902018 -0.01705967 -0.08695303 0.01004275 0.00947316 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X 0.23072774 -0.13504026 -0.09423314 0.00321896 -0.02203595 Y -0.12897664 0.02009165 0.11876085 0.01049119 0.02625921 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X 0.23072774 0.13504026 0.09423314 -0.00321896 -0.02203595 Y -0.12897664 -0.02009165 -0.11876085 -0.01049119 0.02625921 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.01668443 0.01644074 0.00893386 0.11600126 0.11795046 Y 0.01662778 -0.00187078 -0.00729312 0.07341946 0.07251457 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X -0.01668443 -0.01644074 -0.00893386 -0.11600126 0.11795046 Y 0.01662778 0.00187078 0.00729312 -0.07341946 0.07251457 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X -0.02372730 0.06202522 0.00381177 -0.13480706 -0.12955721 Y 0.02086936 0.01092549 -0.01169783 0.03660341 0.03632225 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.02372730 -0.06202522 -0.00381177 0.13480706 -0.12955721 Y 0.02086936 -0.01092549 0.01169783 -0.03660341 0.03632225 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.01570902 -0.02361642 0.00497043 -0.09342839 -0.09406073 Y -0.01669356 -0.01607098 0.00604931 -0.07761853 -0.07775688 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X -0.01570902 0.02361642 -0.00497043 0.09342839 -0.09406073 Y -0.01669356 0.01607098 -0.00604931 0.07761853 -0.07775688 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X 0.06239519 0.07850534 -0.01089733 0.16797718 0.16951841 Y -0.00654771 -0.00233345 0.00433185 -0.06137164 -0.06124622 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X 0.06239519 -0.07850534 0.01089733 -0.16797718 0.16951841 Y -0.00654771 0.00233345 -0.00433185 0.06137164 -0.06124622 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.01331854 -0.00528208 -0.00227363 -0.04996127 -0.05090195 Y 0.08610166 0.05575968 -0.02100764 0.14944564 0.14878961 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.01331854 0.00528208 0.00227363 0.04996127 -0.05090195 Y 0.08610166 -0.05575968 0.02100764 -0.14944564 0.14878961 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X -0.00000046 0.00000000 0.00000000 0.00000000 -0.00000026 Y 0.00000001 0.00000000 0.00000000 0.00000000 -0.00000014 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000046 0.00000000 0.00000000 0.00000000 0.00000029 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.00014318 0.00028308 -0.00008020 0.00000000 TOTAL 0.00000000 0.00014318 0.00028308 0.00008020 0.00000000 51 52 53 54 55 FREQUENCY: 3658.18 3659.26 3710.99 3711.08 3715.56 IR INTENSITY: 3.23842 0.00000 0.22691 0.00000 0.03174 RAMAN INTENSITY: 0.000 66.649 0.000 97.174 0.000 DEPOLARIZATION: 0.219 0.200 0.353 0.269 0.134 1 C X -0.00031835 -0.00041033 -0.00169710 -0.00166245 0.00249397 Y -0.00014518 -0.00012176 0.00051276 0.00053259 0.00095532 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X -0.00031835 0.00041033 -0.00169710 0.00166245 0.00249397 Y -0.00014518 0.00012176 0.00051276 -0.00053259 0.00095532 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X 0.00028545 0.00000406 -0.00008276 0.00035661 0.01707347 Y -0.00144731 -0.00002513 0.00060526 -0.00090993 -0.05033146 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X 0.00028545 -0.00000406 -0.00008276 -0.00035661 0.01707347 Y -0.00144731 0.00002513 0.00060526 0.00090993 -0.05033146 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X 0.00191188 -0.00138430 -0.00082316 0.00096859 0.01385106 Y 0.00255721 -0.00193940 -0.00077859 0.00104669 0.02233174 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.00191188 0.00138430 -0.00082316 -0.00096859 0.01385106 Y 0.00255721 0.00193940 -0.00077859 -0.00104669 0.02233174 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X -0.00606186 0.00009860 0.00243146 -0.00381856 -0.20787632 Y 0.01685119 -0.00062340 -0.00597154 0.01091661 0.56192473 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.00606186 -0.00009860 0.00243146 0.00381856 -0.20787632 Y 0.01685119 0.00062340 -0.00597154 -0.01091661 0.56192473 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X -0.01995824 0.01342393 0.00674597 -0.00794078 -0.18969044 Y -0.02714226 0.01876300 0.00873178 -0.01074923 -0.24075566 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X -0.01995824 -0.01342393 0.00674597 0.00794078 -0.18969044 Y -0.02714226 -0.01876300 0.00873178 0.01074923 -0.24075566 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X 0.00911332 -0.00911362 0.00821666 -0.00827708 -0.00031820 Y -0.01278524 0.01256471 -0.05806876 0.05813833 -0.00014502 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X 0.00911332 0.00911362 0.00821666 0.00827708 -0.00031820 Y -0.01278524 -0.01256471 -0.05806876 -0.05813833 -0.00014502 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X -0.04457748 0.04401421 -0.14084231 0.14107780 -0.00076270 Y 0.20049288 -0.19718701 0.62440716 -0.62526375 0.00124759 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.04457748 -0.04401421 -0.14084231 -0.14107780 -0.00076270 Y 0.20049288 0.19718701 0.62440716 0.62526375 0.00124759 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.03688820 0.03703169 0.01326501 -0.01305587 0.00237577 Y -0.02925663 0.02928387 0.01488532 -0.01476007 0.00088402 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X -0.03688820 -0.03703169 0.01326501 0.01305587 0.00237577 Y -0.02925663 -0.02928387 0.01488532 0.01476007 0.00088402 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.07267243 0.07286505 0.02760884 -0.02726688 0.00379095 Y 0.44022235 -0.44138621 -0.15418135 0.15203297 -0.01774367 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X -0.07267243 -0.07286505 0.02760884 0.02726688 0.00379095 Y 0.44022235 0.44138621 -0.15418135 -0.15203297 -0.01774367 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.45160820 -0.45281528 -0.12072875 0.11836411 -0.02786894 Y -0.14132554 0.14182719 0.03715013 -0.03637526 0.00854095 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.45160820 0.45281528 -0.12072875 -0.11836411 -0.02786894 Y -0.14132554 -0.14182719 0.03715013 0.03637526 0.00854095 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000029 0.00000000 0.00000001 0.00000000 0.00000013 Y 0.00000002 0.00000000 -0.00000003 0.00000000 -0.00000002 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000029 0.00000000 0.00000003 0.00000000 0.00000013 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.00019838 0.00000000 -0.00001411 0.00000000 TOTAL 0.00000000 0.00019838 0.00000000 0.00001411 0.00000000 56 57 58 59 60 FREQUENCY: 3722.64 3741.53 3744.84 3816.54 3816.56 IR INTENSITY: 0.00000 0.17411 0.00000 0.00657 0.00000 RAMAN INTENSITY: 66.056 0.000 99.354 0.000 127.450 DEPOLARIZATION: 0.550 0.389 0.197 0.311 0.639 1 C X -0.00160744 0.00006322 0.00196700 -0.00027978 -0.00029579 Y -0.00340249 0.00428875 -0.00177847 -0.00007748 -0.00010870 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X 0.00160744 0.00006322 -0.00196700 -0.00027978 0.00029579 Y 0.00340249 0.00428875 0.00177847 -0.00007748 0.00010870 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.01813043 0.01277985 0.01156910 0.00013949 -0.00019802 Y 0.05198163 -0.02589990 -0.02316375 -0.00012554 0.00025388 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X 0.01813043 0.01277985 -0.01156910 0.00013949 0.00019802 Y -0.05198163 -0.02589990 0.02316375 -0.00012554 -0.00025388 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X -0.01206947 -0.03486967 -0.03575992 -0.00102078 0.00120427 Y -0.01977377 -0.04152726 -0.04306118 -0.00130392 0.00148476 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.01206947 -0.03486967 0.03575992 -0.00102078 -0.00120427 Y 0.01977377 -0.04152726 0.04306118 -0.00130392 -0.00148476 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X 0.21407373 -0.10743656 -0.09453489 -0.00063309 0.00083235 Y -0.57761762 0.28545264 0.25170075 0.00181840 -0.00221564 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.21407373 -0.10743656 0.09453489 -0.00063309 -0.00083235 Y 0.57761762 0.28545264 -0.25170075 0.00181840 0.00221564 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X 0.16809516 0.37264765 0.38297414 0.01296994 -0.01471280 Y 0.21285331 0.46699793 0.48031390 0.01550852 -0.01760933 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X -0.16809516 0.37264765 -0.38297414 0.01296994 0.01471280 Y -0.21285331 0.46699793 -0.48031390 0.01550852 0.01760933 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.00017228 0.00007908 0.00012305 0.00049911 -0.00049856 Y 0.00109631 -0.00009264 0.00008597 -0.00207622 0.00208346 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X 0.00017228 0.00007908 -0.00012305 0.00049911 0.00049856 Y -0.00109631 -0.00009264 -0.00008597 -0.00207622 -0.00208346 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X 0.00293843 0.00095194 0.00141290 -0.00401407 0.00402751 Y -0.01228754 -0.00087869 -0.00206932 0.02694392 -0.02700399 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.00293843 0.00095194 -0.00141290 -0.00401407 -0.00402751 Y 0.01228754 -0.00087869 0.00206932 0.02694392 0.02700399 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.00138044 -0.00262059 -0.00274043 0.04325170 -0.04324055 Y -0.00010103 0.00059417 0.00079034 -0.05107956 0.05107389 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X 0.00138044 -0.00262059 0.00274043 0.04325170 0.04324055 Y 0.00010103 0.00059417 -0.00079034 -0.05107956 -0.05107389 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.00152235 -0.00190041 -0.00152713 -0.07479098 0.07479053 Y 0.00534249 0.00302895 0.00031319 0.47329668 -0.47328124 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X 0.00152235 -0.00190041 0.00152713 -0.07479098 -0.07479053 Y -0.00534249 0.00302895 -0.00031319 0.47329668 0.47328124 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.01386500 0.02826546 0.02997556 -0.44064064 0.44053595 Y -0.00442188 -0.00879423 -0.00906198 0.13329213 -0.13325475 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X -0.01386500 0.02826546 -0.02997556 -0.44064064 -0.44053595 Y 0.00442188 -0.00879423 0.00906198 0.13329213 0.13325475 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000000 -0.00000030 0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.00000012 0.00000000 -0.00000002 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000032 0.00000000 0.00000002 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000010 0.00000000 0.00021838 0.00000000 -0.00011257 TOTAL 0.00000010 0.00000000 0.00021838 0.00000000 0.00011257 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ..... DONE WITH NORMAL COORDINATE ANALYSIS ..... CPU TIME: STEP = 0.08 , TOTAL = 141.0 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 8.48 , TOTAL = 169.0 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 0.94%, TOTAL = 83.46% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 14:33:11 LT 19-MAR-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_td.out0000664000175000017500000043615512106006162020444 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 12:18:54 LT 24-FEB-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF CITYP=TDDFT INPUT CARD> DFTTYP=B3LYP $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $TDDFT NSTATE=5 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =TDDFT DFTTYP=B3LYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 --------------------------------- TDDFT PROGRAM CONTROL INFORMATION --------------------------------- NACORE = 10 NBCORE = 10 NSTATE = 5 ISTATE = 1 MULT = 1 DIAGZN = DAVID MXVEC = 80 NDAVIT = 50 DAVCVG = 3.00E-05 NGSVEC = 10 TDA = F MNMEOP = F RDTDVC = F ISTSYM = 0 NUMBER OF CORE -A- ORBITALS = 10 NUMBER OF CORE -B- ORBITALS = 10 NUMBER OF OCC. -A- ORBITALS = 35 NUMBER OF OCC. -B- ORBITALS = 35 NUMBER OF MOLECULAR ORBITALS = 60 NUMBER OF BASIS FUNCTIONS = 60 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 108.26%, TOTAL = 162.38% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 77.33%, TOTAL = 99.71% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46220 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=AG 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 72.30%, TOTAL = 89.53% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35213 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3980 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1306 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3303 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1298 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1298 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352579 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.39 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.39 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 101.36%, TOTAL = 97.67% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR SCF STEP= 271319 WORDS. XC FUNCTIONAL: SLATER + BECKE 88 + HF EXCHANGE, LYP 88 + VWN 1 RPA CORRELATION ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -381.943268310 -381.943268310 0.273900059 0.711351859 2 1 0 -382.274665177 -0.331396868 0.119589337 0.048595328 3 2 0 -382.297616979 -0.022951802 0.086417119 0.026573248 4 3 0 -382.297557383 0.000059596 0.044000523 0.028356931 5 4 0 -382.300398496 -0.002841113 0.002115642 0.001305617 6 5 0 -382.300404864 -0.000006368 0.000705250 0.000498451 7 6 0 -382.300405957 -0.000001093 0.000123967 0.000097223 8 7 0 -382.300406020 -0.000000063 0.000012849 0.000006174 9 8 0 -382.300406020 0.000000000 0.000006349 0.000004787 10 9 0 -382.300406020 0.000000000 0.000000530 0.000000495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.5 SECONDS ( 1.4 SEC/ITER) OF THE ABOVE TIME, DFT PART= 13.4 SECONDS ( 1.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -382.3004060197 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -46.8893934863 INTEGRATED TOTAL ELECTRON NUMBER IS 69.9998572351 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0205 -10.0204 -10.0085 -10.0085 -10.0068 BU AG BU AG BU 1 C 1 S 0.699371 0.699354 -0.028411 0.028648 -0.023283 2 C 1 S 0.032201 0.031997 0.004144 -0.004070 0.008428 3 C 1 X -0.001177 -0.000889 0.004150 -0.004126 -0.002885 4 C 1 Y 0.000066 0.000009 -0.000641 0.000634 0.002214 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.699371 0.699354 0.028411 0.028648 0.023283 7 C 2 S -0.032201 0.031997 -0.004144 -0.004070 -0.008428 8 C 2 X -0.001177 0.000889 0.004150 0.004126 -0.002885 9 C 2 Y 0.000066 -0.000009 -0.000641 -0.000634 0.002214 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.015815 -0.016674 0.006362 -0.009845 -0.308258 12 C 3 S -0.008014 -0.007182 0.000418 -0.000516 -0.020273 13 C 3 X -0.002671 -0.003042 0.000013 -0.000051 0.004255 14 C 3 Y -0.003609 -0.003439 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END OF DFT CALCULATION ...... CPU TIME: STEP = 13.53 , TOTAL = 14.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 13.15 , TOTAL = 13.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 102.87%, TOTAL = 102.66% ---------------------------------- properties for the R-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.5838988193 TWO ELECTRON ENERGY = 578.1574912928 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -382.3004060197 ELECTRON-ELECTRON POTENTIAL ENERGY = 578.1574912928 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.8810651731 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -758.5975723736 TOTAL KINETIC ENERGY = 376.2971663538 VIRIAL RATIO (V/T) = 2.0159534544 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 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0.000697 0.008518 19 0.114714 0.018974 0.024414 0.201504 0.000197 20 0.114714 0.018974 0.024414 0.201504 0.000197 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154521 0.029826 0.342673 0.174504 0.235101 2 0.154521 0.029826 0.342673 0.174504 0.235101 3 0.165455 0.102562 0.272932 0.015349 0.235835 4 0.165455 0.102562 0.272932 0.015349 0.235835 5 0.124005 0.069727 0.271846 0.046647 0.163221 6 0.124005 0.069727 0.271846 0.046647 0.163221 7 0.001198 0.062425 0.000000 0.004107 0.031231 8 0.001198 0.062425 0.000000 0.004107 0.031231 9 0.007117 0.000014 0.000000 0.004572 0.179904 10 0.007117 0.000014 0.000000 0.004572 0.179904 11 0.208304 0.148257 0.087314 0.199993 0.091237 12 0.208304 0.148257 0.087314 0.199993 0.091237 13 0.062024 0.101609 0.000000 0.155162 0.000000 14 0.062024 0.101609 0.000000 0.155162 0.000000 15 0.205579 0.255121 0.025234 0.162982 0.042104 16 0.205579 0.255121 0.025234 0.162982 0.042104 17 0.009191 0.179643 0.000000 0.124955 0.000513 18 0.009191 0.179643 0.000000 0.124955 0.000513 19 0.062606 0.050816 0.000000 0.111728 0.020853 20 0.062606 0.050816 0.000000 0.111728 0.020853 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202689 0.316932 0.000781 0.000079 0.332102 2 0.202689 0.316932 0.000781 0.000079 0.332102 3 0.113009 0.045948 0.072963 0.506247 0.103652 4 0.113009 0.045948 0.072963 0.506247 0.103652 5 0.191519 0.047527 0.070823 0.493498 0.117645 6 0.191519 0.047527 0.070823 0.493498 0.117645 7 0.122304 0.000000 0.000000 0.000000 0.000000 8 0.122304 0.000000 0.000000 0.000000 0.000000 9 0.006069 0.000000 0.000000 0.000000 0.000000 10 0.006069 0.000000 0.000000 0.000000 0.000000 11 0.153434 0.381840 0.419851 0.000006 0.107824 12 0.153434 0.381840 0.419851 0.000006 0.107824 13 0.085662 0.000000 0.000000 0.000000 0.000000 14 0.085662 0.000000 0.000000 0.000000 0.000000 15 0.044974 0.207754 0.435583 0.000169 0.338776 16 0.044974 0.207754 0.435583 0.000169 0.338776 17 0.038232 0.000000 0.000000 0.000000 0.000000 18 0.038232 0.000000 0.000000 0.000000 0.000000 19 0.042108 0.000000 0.000000 0.000000 0.000000 20 0.042108 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99056 1.98501 2 C 1 S 1.13043 1.03039 3 C 1 X 0.93590 0.98125 4 C 1 Y 0.95398 1.00655 5 C 1 Z 0.99257 0.99161 6 C 2 S 1.99056 1.98501 7 C 2 S 1.13043 1.03039 8 C 2 X 0.93590 0.98125 9 C 2 Y 0.95398 1.00655 10 C 2 Z 0.99257 0.99161 11 C 3 S 1.99071 1.98555 12 C 3 S 1.14359 1.02820 13 C 3 X 0.96020 1.01341 14 C 3 Y 0.98333 1.01660 15 C 3 Z 1.00174 1.00208 16 C 4 S 1.99071 1.98555 17 C 4 S 1.14359 1.02820 18 C 4 X 0.96020 1.01341 19 C 4 Y 0.98333 1.01660 20 C 4 Z 1.00174 1.00208 21 C 5 S 1.99068 1.98550 22 C 5 S 1.14144 1.02580 23 C 5 X 0.97119 1.01732 24 C 5 Y 0.97581 1.01599 25 C 5 Z 1.00134 1.00176 26 C 6 S 1.99068 1.98550 27 C 6 S 1.14144 1.02580 28 C 6 X 0.97119 1.01732 29 C 6 Y 0.97581 1.01599 30 C 6 Z 1.00134 1.00176 31 H 7 S 0.91950 0.95654 32 H 8 S 0.91950 0.95654 33 H 9 S 0.91784 0.95472 34 H 10 S 0.91784 0.95472 35 C 11 S 1.99084 1.98566 36 C 11 S 1.14956 1.03286 37 C 11 X 0.94280 0.99345 38 C 11 Y 0.99833 1.03123 39 C 11 Z 0.99684 0.99620 40 C 12 S 1.99084 1.98566 41 C 12 S 1.14956 1.03286 42 C 12 X 0.94280 0.99345 43 C 12 Y 0.99833 1.03123 44 C 12 Z 0.99684 0.99620 45 H 13 S 0.92018 0.95724 46 H 14 S 0.92018 0.95724 47 C 15 S 1.99091 1.98600 48 C 15 S 1.16234 1.02931 49 C 15 X 0.99920 1.03698 50 C 15 Y 1.00262 1.03662 51 C 15 Z 1.00752 1.00835 52 C 16 S 1.99091 1.98600 53 C 16 S 1.16234 1.02931 54 C 16 X 0.99920 1.03698 55 C 16 Y 1.00262 1.03662 56 C 16 Z 1.00752 1.00835 57 H 17 S 0.92051 0.95482 58 H 18 S 0.92051 0.95482 59 H 19 S 0.91754 0.95302 60 H 20 S 0.91754 0.95302 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7677191 2 -0.0114171 4.7677191 3 0.4991039 -0.0290858 4.8056435 4 -0.0290858 0.4991039 -0.0131434 4.8056435 5 -0.0289027 0.4983027 0.5155526 -0.0333685 4.8013726 6 0.4983027 -0.0289027 -0.0333685 0.5155526 -0.0124876 7 -0.0265386 0.0015313 0.3927401 0.0000521 -0.0264648 8 0.0015313 -0.0265386 0.0000521 0.3927401 0.0015578 9 0.0015296 -0.0256272 -0.0265900 0.0015592 0.3926186 10 -0.0256272 0.0015296 0.0015592 -0.0265900 0.0000435 11 0.0000187 0.4109611 0.0008656 -0.0302333 -0.0251113 12 0.4109611 0.0000187 -0.0302333 0.0008656 0.0009456 13 -0.0000008 -0.0267762 -0.0000200 -0.0042721 0.0011739 14 -0.0267762 -0.0000008 -0.0042721 -0.0000200 0.0000241 15 0.0000001 -0.0248006 0.0000165 0.0007686 -0.0042539 16 -0.0248006 0.0000001 0.0007686 0.0000165 -0.0000086 17 -0.0000003 -0.0040715 -0.0000155 0.0000172 -0.0005553 18 -0.0040715 -0.0000003 0.0000172 -0.0000155 -0.0000005 19 0.0000000 0.0015018 0.0000002 -0.0000186 0.0000177 20 0.0015018 0.0000000 -0.0000186 0.0000002 0.0000001 6 7 8 9 10 6 4.8013726 7 0.0015578 0.5845084 8 -0.0264648 0.0000025 0.5845084 9 0.0000435 -0.0044282 -0.0000407 0.5822887 10 0.3926186 -0.0000407 -0.0044282 0.0000025 0.5822887 11 0.0009456 -0.0000169 -0.0044803 -0.0035001 -0.0000180 12 -0.0251113 -0.0044803 -0.0000169 -0.0000180 -0.0035001 13 0.0000241 0.0000004 0.0010353 0.0000258 -0.0000019 14 0.0011739 0.0010353 0.0000004 -0.0000019 0.0000258 15 -0.0000086 0.0000001 0.0000395 -0.0006138 0.0000001 16 -0.0042539 0.0000395 0.0000001 0.0000001 -0.0006138 17 -0.0000005 0.0000027 0.0000013 0.0006091 0.0000000 18 -0.0005553 0.0000013 0.0000027 0.0000000 0.0006091 19 0.0000001 0.0000000 -0.0000032 -0.0000220 0.0000000 20 0.0000177 -0.0000032 0.0000000 0.0000000 -0.0000220 11 12 13 14 15 11 4.7884550 12 0.0000001 4.7884550 13 0.3906557 0.0000000 0.5913654 14 0.0000000 0.3906557 0.0000000 0.5913654 15 0.5997654 0.0000000 -0.0293747 0.0000000 4.8391601 16 0.0000000 0.5997654 0.0000000 -0.0293747 0.0000000 17 -0.0247643 0.0000000 0.0023417 0.0000000 0.3897165 18 0.0000000 -0.0247643 0.0000000 0.0023417 0.0000000 19 -0.0251681 0.0000000 -0.0059994 0.0000000 0.3921748 20 0.0000000 -0.0251681 0.0000000 -0.0059994 0.0000000 16 17 18 19 20 16 4.8391601 17 0.0000000 0.5818038 18 0.3897165 0.0000000 0.5818038 19 0.0000000 -0.0245737 0.0000000 0.5796276 20 0.3921748 0.0000000 -0.0245737 0.0000000 0.5796276 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.003448 -0.003448 5.994795 0.005205 2 C 6.003448 -0.003448 5.994795 0.005205 3 C 6.079572 -0.079572 6.045846 -0.045846 4 C 6.079572 -0.079572 6.045846 -0.045846 5 C 6.080456 -0.080456 6.046373 -0.046373 6 C 6.080456 -0.080456 6.046373 -0.046373 7 H 0.919499 0.080501 0.956537 0.043463 8 H 0.919499 0.080501 0.956537 0.043463 9 H 0.917835 0.082165 0.954722 0.045278 10 H 0.917835 0.082165 0.954722 0.045278 11 C 6.078375 -0.078375 6.039389 -0.039389 12 C 6.078375 -0.078375 6.039389 -0.039389 13 H 0.920177 0.079823 0.957242 0.042758 14 H 0.920177 0.079823 0.957242 0.042758 15 C 6.162590 -0.162590 6.097258 -0.097258 16 C 6.162590 -0.162590 6.097258 -0.097258 17 H 0.920511 0.079489 0.954823 0.045177 18 H 0.920511 0.079489 0.954823 0.045177 19 H 0.917537 0.082463 0.953015 0.046985 20 H 0.917537 0.082463 0.953015 0.046985 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.099 1 3 1.396 1.374 1 6 1.395 1.376 1 12 1.496 1.056 2 4 1.396 1.374 2 5 1.395 1.376 2 11 1.496 1.056 3 4 2.755 0.101 3 5 1.382 1.464 3 7 1.083 0.962 4 6 1.382 1.464 4 8 1.083 0.962 5 6 2.767 0.105 5 9 1.081 0.960 6 10 1.081 0.960 11 13 1.084 0.959 11 15 1.314 1.919 12 14 1.084 0.959 12 16 1.314 1.919 15 17 1.080 0.966 15 19 1.081 0.969 16 18 1.080 0.966 16 20 1.081 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.979 0.000 2 C 3.979 3.979 0.000 3 C 3.975 3.975 0.000 4 C 3.975 3.975 0.000 5 C 3.976 3.976 0.000 6 C 3.976 3.976 0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.993 0.993 0.000 10 H 0.993 0.993 0.000 11 C 3.973 3.973 0.000 12 C 3.973 3.973 0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 C 3.970 3.970 0.000 16 C 3.970 3.970 0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.993 0.993 0.000 20 H 0.993 0.993 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 14.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 13.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 125.47%, TOTAL = 102.68% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 14.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.67% ------------------------------------ ADIABATIC TIME DEPENDENT DFT ENERGY PROGRAM WRITTEN BY ALEX A. GRANOVSKY ------------------------------------ # CORE ORBITALS = 10 # OCCUPIED ORBITALS = 25 # MOLECULAR ORBITALS = 60 # BASIS FUNCTIONS = 60 NUMBER OF TDDFT SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 625 MIN MEMORY REQ. FOR TDDFT ENERGY FOCK-LIKE BUILDS = 7203 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 72003 WORDS MEMORY AVAILABLE = 1737785 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35213 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 92 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 789 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1153 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3921 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4971 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 1989 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 4424 II,JST,KST,LST = 11 1 1 1 NREC = 6 INTLOC = 3737 II,JST,KST,LST = 12 1 1 1 NREC = 7 INTLOC = 3208 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 3579 II,JST,KST,LST = 14 1 1 1 NREC = 14 INTLOC = 2553 II,JST,KST,LST = 15 1 1 1 NREC = 16 INTLOC = 2538 II,JST,KST,LST = 16 1 1 1 NREC = 18 INTLOC = 3624 II,JST,KST,LST = 17 1 1 1 NREC = 21 INTLOC = 878 II,JST,KST,LST = 18 1 1 1 NREC = 23 INTLOC = 80 II,JST,KST,LST = 19 1 1 1 NREC = 34 INTLOC = 1467 II,JST,KST,LST = 20 1 1 1 NREC = 36 INTLOC = 2676 II,JST,KST,LST = 21 1 1 1 NREC = 51 INTLOC = 2197 II,JST,KST,LST = 22 1 1 1 NREC = 56 INTLOC = 1474 II,JST,KST,LST = 23 1 1 1 NREC = 61 INTLOC = 2157 II,JST,KST,LST = 24 1 1 1 NREC = 63 INTLOC = 4857 II,JST,KST,LST = 25 1 1 1 NREC = 83 INTLOC = 1861 II,JST,KST,LST = 26 1 1 1 NREC = 86 INTLOC = 1313 II,JST,KST,LST = 27 1 1 1 NREC = 108 INTLOC = 1519 II,JST,KST,LST = 28 1 1 1 NREC = 115 INTLOC = 4535 II,JST,KST,LST = 29 1 1 1 NREC = 123 INTLOC = 3820 II,JST,KST,LST = 30 1 1 1 NREC = 130 INTLOC = 3432 SCHWARZ INEQUALITY TEST SKIPPED 44928 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 683638 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.75 , TOTAL = 14.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.73 , TOTAL = 14.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 103.03%, TOTAL = 102.69% (RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS... CPU TIME: STEP = 2.86 , TOTAL = 17.7 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 2.88 , TOTAL = 17.3 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 99.23%, TOTAL = 102.12% UNIT VECTOR GUESS AT TDDFT COEFICIENTS ... ------------------------------------------------------------------- USING DAVIDSON ALGORITHM TO FIND TDDFT EIGENVALUES AND EIGENVECTORS ------------------------------------------------------------------- NUMBER OF STATES REQUESTED = 5 NUMBER OF GUESS VECTORS = 10 MAX. NUMB. OF EXPAN. VECS. = 80 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 3.0E-05 STARTING DAVIDSON ITERATIONS STATE ITERATION ENERGY RESIDUE NORM 1 1 -382.0925897086 0.03332739 2 1 -382.0681063031 0.25911162 3 1 -382.0567008267 0.03311232 4 1 -382.0158234718 0.01709994 5 1 -382.0086884045 0.02853520 1 2 -382.0939574492 0.01049048 2 2 -382.0901284120 0.05181032 3 2 -382.0579589862 0.01709345 4 2 -382.0229231504 0.18360442 5 2 -382.0161145856 0.00960178 1 3 -382.0940505244 0.00327735 2 3 -382.0914658829 0.01198473 3 3 -382.0580911475 0.00464704 4 3 -382.0396212390 0.01883236 5 3 -382.0162465896 0.00763502 1 4 -382.0940580867 0.00039144 2 4 -382.0915558060 0.00128642 3 4 -382.0581034177 0.00113977 4 4 -382.0399190771 0.00508535 5 4 -382.0162972725 0.00204440 1 5 -382.0940582053 0.00005522 2 5 -382.0915570580 0.00018678 3 5 -382.0581041878 0.00013103 4 5 -382.0399359969 0.00063940 5 5 -382.0163002469 0.00037899 1 6 -382.0940582075 0.00000492 2 6 -382.0915570825 0.00001764 3 6 -382.0581042032 0.00002339 4 6 -382.0399363221 0.00008687 5 6 -382.0163003514 0.00007948 1 7 -382.0940582075 0.00000240 2 7 -382.0915570827 0.00000647 3 7 -382.0581042037 0.00000356 4 7 -382.0399363278 0.00001285 5 7 -382.0163003565 0.00001509 ALL STATES CONVERGED IN 7 ITERATIONS CONVERGED STATE 1 ENERGY= -382.0940582075 CONVERGED STATE 2 ENERGY= -382.0915570827 CONVERGED STATE 3 ENERGY= -382.0581042037 CONVERGED STATE 4 ENERGY= -382.0399363278 CONVERGED STATE 5 ENERGY= -382.0163003565 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ADIABATIC TIME DEPENDENT DFT ENERGY CALCULATION -------------------------------------------------------- PRINTING TDDFT COEFFICIENTS LARGER THAN 0.050000 DFT REFERENCE ENERGY = -382.3004060197 EXCITED STATE 1 ENERGY= -382.0940582075 S = 0.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 32 37 -0.06801071 37 32 -0.01076581 34 36 0.73068942 36 34 0.00266867 35 36 0.28781922 36 35 -0.03082981 35 37 0.61314476 37 35 0.01874926 ---------------------------------------------- EXCITED STATE 2 ENERGY= -382.0915570827 S = 0.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 33 38 0.05737332 38 33 0.02983939 34 36 -0.25113744 36 34 0.00267712 34 37 -0.09551561 37 34 -0.01516256 35 36 0.95208755 36 35 -0.10889285 35 37 -0.15013781 37 35 -0.00563633 ---------------------------------------------- EXCITED STATE 3 ENERGY= -382.0581042037 S = 0.0 SPACE SYM = AG ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 33 36 0.80694042 36 33 -0.01171253 33 39 -0.06742266 39 33 -0.00817308 35 38 0.58556028 38 35 0.01932887 ---------------------------------------------- EXCITED STATE 4 ENERGY= -382.0399363278 S = 0.0 SPACE SYM = BU ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 32 37 -0.21496055 37 32 -0.04066491 34 36 0.60224632 36 34 -0.07607411 34 39 0.16913427 39 34 0.03983717 35 37 -0.75093488 37 35 0.07316552 ---------------------------------------------- EXCITED STATE 5 ENERGY= -382.0163003565 S = 0.0 SPACE SYM = AG ---------------------------------------------- EXCITATIONS & DEEXCITATIONS SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 32 38 0.05194858 38 32 0.00778072 33 36 0.17581955 36 33 -0.02511320 33 37 0.83007010 37 33 -0.00442789 34 38 -0.46549229 38 34 -0.00168898 35 38 -0.24209145 38 35 0.02439392 ---------------------------------------------- ------------------------------------------------------------------------------ TDDFT EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NANOMETERS OSC. STR. ------------------------------------------------------------------------------ 1BU 0.2063478122 5.6150 129.4852 45288.11 220.81 0.0740939 1BU 0.2088489370 5.6831 131.0547 45837.04 218.16 0.7631662 1AG 0.2423018160 6.5934 152.0467 53179.10 188.04 0.0000000 1BU 0.2604696919 7.0877 163.4472 57166.49 174.93 0.1874340 1AG 0.2841056632 7.7309 178.2790 62353.99 160.37 0.0000000 Unrelaxed dipole moments and transition dipoles States (e*bohr) i j x y z 0 0 0.0000000 0.0000000 0.0000000 0 1 -0.7227330 -0.1275394 0.0000000 0 2 -2.3409572 -0.0339136 0.0000000 0 3 0.0000000 0.0000000 0.0000000 0 4 -0.4095613 -0.9548085 0.0000000 0 5 0.0000000 0.0000000 0.0000000 1 0 -0.7227330 -0.1275394 0.0000000 1 1 0.0000000 0.0000000 0.0000000 1 2 0.0000000 0.0000000 0.0000000 1 3 -1.7558380 0.1790548 0.0000000 1 4 0.0000000 0.0000000 0.0000000 1 5 -0.4507314 0.1927093 0.0000000 2 0 -2.3409572 -0.0339136 0.0000000 2 1 0.0000000 0.0000000 0.0000000 2 2 0.0000000 0.0000000 0.0000000 2 3 -5.9826397 -0.1182015 0.0000000 2 4 0.0000000 0.0000000 0.0000000 2 5 0.2094835 -0.2338923 0.0000000 3 0 0.0000000 0.0000000 0.0000000 3 1 -1.7558380 0.1790548 0.0000000 3 2 -5.9826397 -0.1182015 0.0000000 3 3 0.0000000 0.0000000 0.0000000 3 4 -0.2909256 0.7599796 0.0000000 3 5 0.0000000 0.0000000 0.0000000 4 0 -0.4095613 -0.9548085 0.0000000 4 1 0.0000000 0.0000000 0.0000000 4 2 0.0000000 0.0000000 0.0000000 4 3 -0.2909256 0.7599796 0.0000000 4 4 0.0000000 0.0000000 0.0000000 4 5 4.8764450 -0.1671641 0.0000000 5 0 0.0000000 0.0000000 0.0000000 5 1 -0.4507314 0.1927093 0.0000000 5 2 0.2094835 -0.2338923 0.0000000 5 3 0.0000000 0.0000000 0.0000000 5 4 4.8764450 -0.1671641 0.0000000 5 5 0.0000000 0.0000000 0.0000000 -TDDFT- ENERGY TOOK 156.922 SECONDS TDDFT NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9998 1.9997 1.9997 1.9996 1.6866 1.3115 0.6886 0.3135 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 68.9961 ELECTRONS IN PRINCIPAL TDDFT NATURAL ORBITALS. THERE ARE 1.0039 ELECTRONS IN SECONDARY TDDFT NATURAL ORBITALS. THE TDDFT NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH TDDFT ENERGY ..... CPU TIME: STEP = 153.33 , TOTAL = 171.0 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 147.72 , TOTAL = 165.1 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 103.80%, TOTAL = 103.62% ------------------------------------------------------------- TDDFT PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 (USING THE UNRELAXED DENSITY) ------------------------------------------------------------- ------------------------------------------ properties for the Unrelaxed TDDFT density ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.3866118999 TWO ELECTRON ENERGY = 578.1665521856 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -382.0940582075 ELECTRON-ELECTRON POTENTIAL ENERGY = 578.1665521856 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.0902044971 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -758.7976508047 TOTAL KINETIC ENERGY = 376.7035925972 VIRIAL RATIO (V/T) = 2.0143095678 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999567 0.999421 0.001006 0.001039 0.000037 2 0.999567 0.999421 0.001006 0.001039 0.000037 3 -0.000322 -0.000264 0.000081 0.000196 0.194030 4 -0.000322 -0.000264 0.000081 0.000196 0.194030 5 -0.000280 -0.000233 0.000053 0.000146 0.806470 6 -0.000280 -0.000233 0.000053 0.000146 0.806470 7 0.000002 0.000001 0.000000 0.000000 -0.000112 8 0.000002 0.000001 0.000000 0.000000 -0.000112 9 0.000002 0.000001 0.000000 0.000000 -0.000517 10 0.000002 0.000001 0.000000 0.000000 -0.000517 11 0.001030 0.001073 1.000632 1.000390 0.000092 12 0.001030 0.001073 1.000632 1.000390 0.000092 13 0.000001 0.000001 -0.000666 -0.000666 0.000000 14 0.000001 0.000001 -0.000666 -0.000666 0.000000 15 0.000000 0.000000 -0.001109 -0.001109 0.000001 16 0.000000 0.000000 -0.001109 -0.001109 0.000001 17 0.000000 0.000000 0.000002 0.000002 0.000000 18 0.000000 0.000000 0.000002 0.000002 0.000000 19 0.000000 0.000000 0.000002 0.000002 0.000000 20 0.000000 0.000000 0.000002 0.000002 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000568 -0.000597 0.000128 0.000001 0.000001 2 -0.000568 -0.000597 0.000128 0.000001 0.000001 3 0.239497 0.806852 0.761226 0.000000 0.000001 4 0.239497 0.806852 0.761226 0.000000 0.000001 5 0.761680 0.194409 0.239078 0.000001 0.000001 6 0.761680 0.194409 0.239078 0.000001 0.000001 7 -0.000135 -0.000543 -0.000534 0.000000 0.000000 8 -0.000135 -0.000543 -0.000534 0.000000 0.000000 9 -0.000486 -0.000142 -0.000187 0.000000 0.000000 10 -0.000486 -0.000142 -0.000187 0.000000 0.000000 11 0.000012 0.000021 0.000288 -0.001109 -0.001109 12 0.000012 0.000021 0.000288 -0.001109 -0.001109 13 0.000000 0.000000 -0.000001 0.000001 0.000001 14 0.000000 0.000000 -0.000001 0.000001 0.000001 15 0.000000 0.000000 0.000001 1.002434 1.002433 16 0.000000 0.000000 0.000001 1.002434 1.002433 17 0.000000 0.000000 0.000000 -0.000664 -0.000664 18 0.000000 0.000000 0.000000 -0.000664 -0.000664 19 0.000000 0.000000 0.000000 -0.000665 -0.000665 20 0.000000 0.000000 0.000000 -0.000665 -0.000665 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.316179 0.262559 0.058548 0.101611 0.233677 2 0.316179 0.262559 0.058548 0.101611 0.233677 3 0.277945 0.065483 0.052211 0.413123 0.092936 4 0.277945 0.065483 0.052211 0.413123 0.092936 5 0.277193 0.073922 0.047485 0.354626 0.148057 6 0.277193 0.073922 0.047485 0.354626 0.148057 7 0.017566 0.005623 0.002769 0.063731 0.005966 8 0.017566 0.005623 0.002769 0.063731 0.005966 9 0.017645 0.007505 0.001152 0.052923 0.016350 10 0.017645 0.007505 0.001152 0.052923 0.016350 11 0.066888 0.323636 0.362503 0.006144 0.153504 12 0.066888 0.323636 0.362503 0.006144 0.153504 13 0.005461 0.034839 0.040557 0.000816 0.008236 14 0.005461 0.034839 0.040557 0.000816 0.008236 15 0.018517 0.192137 0.357812 0.004961 0.262464 16 0.018517 0.192137 0.357812 0.004961 0.262464 17 0.001726 0.018912 0.037684 0.001562 0.032450 18 0.001726 0.018912 0.037684 0.001562 0.032450 19 0.000879 0.015386 0.039278 0.000502 0.046360 20 0.000879 0.015386 0.039278 0.000502 0.046360 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200538 0.230739 0.084606 0.126474 0.091431 2 0.200538 0.230739 0.084606 0.126474 0.091431 3 0.136928 0.275307 0.043602 0.172292 0.140377 4 0.136928 0.275307 0.043602 0.172292 0.140377 5 0.161330 0.226998 0.045186 0.238616 0.090685 6 0.161330 0.226998 0.045186 0.238616 0.090685 7 0.003315 0.124717 0.007849 0.041414 0.058606 8 0.003315 0.124717 0.007849 0.041414 0.058606 9 0.057661 0.023684 0.010794 0.116856 0.025553 10 0.057661 0.023684 0.010794 0.116856 0.025553 11 0.170678 0.043022 0.260260 0.078298 0.204988 12 0.170678 0.043022 0.260260 0.078298 0.204988 13 0.032897 0.004477 0.122435 0.043961 0.080380 14 0.032897 0.004477 0.122435 0.043961 0.080380 15 0.145753 0.046084 0.247903 0.109995 0.190002 16 0.145753 0.046084 0.247903 0.109995 0.190002 17 0.049103 0.002519 0.112399 0.033476 0.117267 18 0.049103 0.002519 0.112399 0.033476 0.117267 19 0.041796 0.022453 0.064967 0.038619 0.000710 20 0.041796 0.022453 0.064967 0.038619 0.000710 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.130581 0.113282 0.214186 0.008637 0.041156 2 0.130581 0.113282 0.214186 0.008637 0.041156 3 0.127052 0.220081 0.045403 0.028495 0.353091 4 0.127052 0.220081 0.045403 0.028495 0.353091 5 0.097246 0.182384 0.215112 0.067983 0.255849 6 0.097246 0.182384 0.215112 0.067983 0.255849 7 0.022863 0.161336 0.008644 0.000119 0.175035 8 0.022863 0.161336 0.008644 0.000119 0.175035 9 0.007235 0.152061 0.066393 0.035428 0.130247 10 0.007235 0.152061 0.066393 0.035428 0.130247 11 0.208027 0.063118 0.097816 0.224897 0.015218 12 0.208027 0.063118 0.097816 0.224897 0.015218 13 0.073373 0.003135 0.000291 0.066118 0.000072 14 0.073373 0.003135 0.000291 0.066118 0.000072 15 0.206334 0.073285 0.199674 0.366123 0.020617 16 0.206334 0.073285 0.199674 0.366123 0.020617 17 0.012574 0.012345 0.128069 0.000697 0.008518 18 0.012574 0.012345 0.128069 0.000697 0.008518 19 0.114714 0.018974 0.024414 0.201504 0.000197 20 0.114714 0.018974 0.024414 0.201504 0.000197 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154521 0.029826 0.342673 0.174504 0.235101 2 0.154521 0.029826 0.342673 0.174504 0.235101 3 0.165455 0.102562 0.272932 0.015349 0.235835 4 0.165455 0.102562 0.272932 0.015349 0.235835 5 0.124005 0.069727 0.271846 0.046647 0.163221 6 0.124005 0.069727 0.271846 0.046647 0.163221 7 0.001198 0.062425 0.000000 0.004107 0.031231 8 0.001198 0.062425 0.000000 0.004107 0.031231 9 0.007117 0.000014 0.000000 0.004572 0.179904 10 0.007117 0.000014 0.000000 0.004572 0.179904 11 0.208304 0.148257 0.087314 0.199993 0.091237 12 0.208304 0.148257 0.087314 0.199993 0.091237 13 0.062024 0.101609 0.000000 0.155162 0.000000 14 0.062024 0.101609 0.000000 0.155162 0.000000 15 0.205579 0.255121 0.025234 0.162982 0.042104 16 0.205579 0.255121 0.025234 0.162982 0.042104 17 0.009191 0.179643 0.000000 0.124955 0.000513 18 0.009191 0.179643 0.000000 0.124955 0.000513 19 0.062606 0.050816 0.000000 0.111728 0.020853 20 0.062606 0.050816 0.000000 0.111728 0.020853 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202689 0.316932 0.000781 0.000079 0.332102 2 0.202689 0.316932 0.000781 0.000079 0.332102 3 0.113009 0.045948 0.072963 0.506247 0.103652 4 0.113009 0.045948 0.072963 0.506247 0.103652 5 0.191519 0.047527 0.070823 0.493498 0.117645 6 0.191519 0.047527 0.070823 0.493498 0.117645 7 0.122304 0.000000 0.000000 0.000000 0.000000 8 0.122304 0.000000 0.000000 0.000000 0.000000 9 0.006069 0.000000 0.000000 0.000000 0.000000 10 0.006069 0.000000 0.000000 0.000000 0.000000 11 0.153434 0.381840 0.419851 0.000006 0.107824 12 0.153434 0.381840 0.419851 0.000006 0.107824 13 0.085662 0.000000 0.000000 0.000000 0.000000 14 0.085662 0.000000 0.000000 0.000000 0.000000 15 0.044974 0.207754 0.435583 0.000169 0.338776 16 0.044974 0.207754 0.435583 0.000169 0.338776 17 0.038232 0.000000 0.000000 0.000000 0.000000 18 0.038232 0.000000 0.000000 0.000000 0.000000 19 0.042108 0.000000 0.000000 0.000000 0.000000 20 0.042108 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99056 1.98501 2 C 1 S 1.13044 1.03041 3 C 1 X 0.93588 0.98122 4 C 1 Y 0.95401 1.00656 5 C 1 Z 1.01004 1.00917 6 C 2 S 1.99056 1.98501 7 C 2 S 1.13044 1.03041 8 C 2 X 0.93588 0.98122 9 C 2 Y 0.95401 1.00656 10 C 2 Z 1.01004 1.00917 11 C 3 S 1.99071 1.98555 12 C 3 S 1.14361 1.02823 13 C 3 X 0.96016 1.01336 14 C 3 Y 0.98332 1.01658 15 C 3 Z 0.89569 0.89601 16 C 4 S 1.99071 1.98555 17 C 4 S 1.14361 1.02823 18 C 4 X 0.96016 1.01336 19 C 4 Y 0.98332 1.01658 20 C 4 Z 0.89569 0.89601 21 C 5 S 1.99068 1.98550 22 C 5 S 1.14144 1.02581 23 C 5 X 0.97118 1.01731 24 C 5 Y 0.97583 1.01601 25 C 5 Z 1.05224 1.05256 26 C 6 S 1.99068 1.98550 27 C 6 S 1.14144 1.02581 28 C 6 X 0.97118 1.01731 29 C 6 Y 0.97583 1.01601 30 C 6 Z 1.05224 1.05256 31 H 7 S 0.91947 0.95651 32 H 8 S 0.91947 0.95651 33 H 9 S 0.91785 0.95473 34 H 10 S 0.91785 0.95473 35 C 11 S 1.99084 1.98566 36 C 11 S 1.14958 1.03288 37 C 11 X 0.94280 0.99344 38 C 11 Y 0.99833 1.03122 39 C 11 Z 1.00947 1.00895 40 C 12 S 1.99084 1.98566 41 C 12 S 1.14958 1.03288 42 C 12 X 0.94280 0.99344 43 C 12 Y 0.99833 1.03122 44 C 12 Z 1.00947 1.00895 45 H 13 S 0.92018 0.95724 46 H 14 S 0.92018 0.95724 47 C 15 S 1.99091 1.98600 48 C 15 S 1.16233 1.02931 49 C 15 X 0.99920 1.03698 50 C 15 Y 1.00262 1.03662 51 C 15 Z 1.03255 1.03331 52 C 16 S 1.99091 1.98600 53 C 16 S 1.16233 1.02931 54 C 16 X 0.99920 1.03698 55 C 16 Y 1.00262 1.03662 56 C 16 Z 1.03255 1.03331 57 H 17 S 0.92052 0.95483 58 H 18 S 0.92052 0.95483 59 H 19 S 0.91754 0.95302 60 H 20 S 0.91754 0.95302 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8202243 2 -0.0093680 4.8202243 3 0.4733174 -0.0280582 4.7585213 4 -0.0280582 0.4733174 -0.0097547 4.7585213 5 -0.0314189 0.4709961 0.4773500 -0.0333793 4.9175761 6 0.4709961 -0.0314189 -0.0333793 0.4773500 -0.0090612 7 -0.0265511 0.0015310 0.3927159 0.0000520 -0.0264681 8 0.0015310 -0.0265511 0.0000520 0.3927159 0.0015575 9 0.0015279 -0.0256276 -0.0265874 0.0015590 0.3925831 10 -0.0256276 0.0015279 0.0015590 -0.0265874 0.0000435 11 0.0000217 0.4295120 0.0008380 -0.0296288 -0.0263099 12 0.4295120 0.0000217 -0.0296288 0.0008380 0.0009054 13 -0.0000008 -0.0267773 -0.0000200 -0.0042706 0.0011738 14 -0.0267773 -0.0000008 -0.0042706 -0.0000200 0.0000241 15 -0.0000005 -0.0258187 0.0000133 0.0008375 -0.0036523 16 -0.0258187 -0.0000005 0.0008375 0.0000133 -0.0000075 17 -0.0000003 -0.0040714 -0.0000155 0.0000171 -0.0005560 18 -0.0040714 -0.0000003 0.0000171 -0.0000155 -0.0000005 19 0.0000000 0.0015017 0.0000002 -0.0000186 0.0000177 20 0.0015017 0.0000000 -0.0000186 0.0000002 0.0000001 6 7 8 9 10 6 4.9175761 7 0.0015575 0.5845166 8 -0.0264681 0.0000025 0.5845166 9 0.0000435 -0.0044255 -0.0000407 0.5823314 10 0.3925831 -0.0000407 -0.0044255 0.0000025 0.5823314 11 0.0009054 -0.0000169 -0.0044794 -0.0034993 -0.0000180 12 -0.0263099 -0.0044794 -0.0000169 -0.0000180 -0.0034993 13 0.0000241 0.0000004 0.0010362 0.0000258 -0.0000019 14 0.0011738 0.0010362 0.0000004 -0.0000019 0.0000258 15 -0.0000075 0.0000001 0.0000394 -0.0006150 0.0000001 16 -0.0036523 0.0000394 0.0000001 0.0000001 -0.0006150 17 -0.0000005 0.0000027 0.0000013 0.0006112 0.0000000 18 -0.0005560 0.0000013 0.0000027 0.0000000 0.0006112 19 0.0000001 0.0000000 -0.0000032 -0.0000220 0.0000000 20 0.0000177 -0.0000032 0.0000000 0.0000000 -0.0000220 11 12 13 14 15 11 4.8066877 12 0.0000001 4.8066877 13 0.3906273 0.0000000 0.5913891 14 0.0000000 0.3906273 0.0000000 0.5913891 15 0.5763221 0.0000000 -0.0293692 0.0000000 4.8881284 16 0.0000000 0.5763221 0.0000000 -0.0293692 0.0000000 17 -0.0247662 0.0000000 0.0023416 0.0000000 0.3896348 18 0.0000000 -0.0247662 0.0000000 0.0023416 0.0000000 19 -0.0251686 0.0000000 -0.0059992 0.0000000 0.3921030 20 0.0000000 -0.0251686 0.0000000 -0.0059992 0.0000000 16 17 18 19 20 16 4.8881284 17 0.0000000 0.5818904 18 0.3896348 0.0000000 0.5818904 19 0.0000000 -0.0245733 0.0000000 0.5797042 20 0.3921030 0.0000000 -0.0245733 0.0000000 0.5797042 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.020939 -0.020939 6.012376 -0.012376 2 C 6.020939 -0.020939 6.012376 -0.012376 3 C 5.973489 0.026511 5.939729 0.060271 4 C 5.973489 0.026511 5.939729 0.060271 5 C 6.131374 -0.131374 6.097193 -0.097193 6 C 6.131374 -0.131374 6.097193 -0.097193 7 H 0.919471 0.080529 0.956510 0.043490 8 H 0.919471 0.080529 0.956510 0.043490 9 H 0.917847 0.082153 0.954732 0.045268 10 H 0.917847 0.082153 0.954732 0.045268 11 C 6.091027 -0.091027 6.052154 -0.052154 12 C 6.091027 -0.091027 6.052154 -0.052154 13 H 0.920179 0.079821 0.957243 0.042757 14 H 0.920179 0.079821 0.957243 0.042757 15 C 6.187616 -0.187616 6.122217 -0.122217 16 C 6.187616 -0.187616 6.122217 -0.122217 17 H 0.920516 0.079484 0.954827 0.045173 18 H 0.920516 0.079484 0.954827 0.045173 19 H 0.917542 0.082458 0.953019 0.046981 20 H 0.917542 0.082458 0.953019 0.046981 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 3 1.396 1.236 1 6 1.395 1.255 1 12 1.496 1.125 2 4 1.396 1.236 2 5 1.395 1.255 2 11 1.496 1.125 3 5 1.382 1.261 3 7 1.083 0.962 4 6 1.382 1.261 4 8 1.083 0.962 5 9 1.081 0.960 6 10 1.081 0.960 11 13 1.084 0.959 11 15 1.314 1.761 12 14 1.084 0.959 12 16 1.314 1.761 15 17 1.080 0.966 15 19 1.081 0.969 16 18 1.080 0.966 16 20 1.081 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.694 0.285 2 C 3.979 3.694 0.285 3 C 3.964 3.526 0.438 4 C 3.964 3.526 0.438 5 C 3.973 3.551 0.422 6 C 3.973 3.551 0.422 7 H 0.994 0.993 0.000 8 H 0.994 0.993 0.000 9 H 0.993 0.993 0.000 10 H 0.993 0.993 0.000 11 C 3.973 3.908 0.064 12 C 3.973 3.908 0.064 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 C 3.969 3.743 0.226 16 C 3.969 3.743 0.226 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.993 0.993 0.000 20 H 0.993 0.993 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.03 , TOTAL = 171.1 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 165.1 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 245.38%, TOTAL = 103.63% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 171.1 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 165.1 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.63% I/O STATISTICS: DATA READ TOTAL = 1050.326 MB, DATA WRITTEN TOTAL = 23.973 MB 575983 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 12:21:39 LT 24-FEB-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp3.out0000664000175000017500000005652412106006162021101 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 11:57:28 LT 24-FEB-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf mplevl=3 INPUT CARD> runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> INPUT CARD> 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 130.709321 4.251943 ( 0.154329) 1 S 2 23.808866 4.112294 ( 0.535328) 1 S 3 6.443608 1.281623 ( 0.444635) 2 L 4 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 2 L 5 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 2 L 6 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) H 3 S 7 3.425251 0.276934 ( 0.154329) 3 S 8 0.623914 0.267839 ( 0.535328) 3 S 9 0.168855 0.083474 ( 0.444635) H 4 S 10 3.425251 0.276934 ( 0.154329) 4 S 11 0.623914 0.267839 ( 0.535328) 4 S 12 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 4 TOTAL NUMBER OF BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 3 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =ZMT ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------- MP3 CONTROL INFORMATION ----------------------- NCORE = 1 CUTOFF = 1.00E-09 NWORD = 0 NUMBER OF CORE ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 185.65% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 179.57% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2464 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 168.66% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 137.97%, TOTAL = 159.78% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 7938 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.798153925 -74.798153925 0.585814625 0.000000000 2 1 0 -74.949987848 -0.151833923 0.180197674 0.000000000 3 2 0 -74.962690526 -0.012702678 0.060203035 0.000000000 4 3 0 -74.964083458 -0.001392933 0.020782027 0.000000000 5 4 0 -74.964285391 -0.000201932 0.007719362 0.000000000 6 0 0 -74.964320527 -0.000035136 0.005106733 0.000000000 7 1 0 -74.964328783 -0.000008256 0.000126896 0.000000000 8 2 0 -74.964328790 -0.000000007 0.000045747 0.000000000 9 3 0 -74.964328791 -0.000000001 0.000017697 0.000000000 10 4 0 -74.964328791 0.000000000 0.000007301 0.000000000 11 5 0 -74.964328791 0.000000000 0.000003237 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -74.9643287914 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521394 0.000000 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774268 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289063 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289063 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732625 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808915 7 H 3 S -0.775801 0.808915 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 77.16%, TOTAL = 131.60% -------------------------- ------------------------------------- RHF-MP3 ENERGY CALCULATION PROGRAM WRITTEN BY ALEX A. GRANOVSKY -------------------------- ------------------------------------- NCORE= 1 NOCC= 5 NAOS= 7 MEMORY REQUIREMENTS FOR MP3 INTEGRAL TRANSFORMATION MINIMUM= 10450 WORDS, USING 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 10653 WORDS, MAKING ONLY 1 INTEGRAL PASS STARTING MP3 INTEGRAL TRANSFORMATION... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 10653 WORDS. OPENING FILE DASORT WITH 6 LOGICAL RECORDS OF 16 WORDS DASORT WILL CONTAIN A MAXIMUM OF 6 PHYSICAL RECORDS OF LENGTH 64 WORDS PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH MP3 INTEGRAL TRANSFORMATION CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 75.14%, TOTAL = 116.95% EVALUATING CONTRIBUTION OF -Q- AND -G- MATRICES TO MP3 ENERGY... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 404 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF -Q- AND -G- MATRICES CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.29% CALCULATING AO INTEGRALS GATHERED IN TRIPLETS... -------------------- 2 ELECTRON INTEGRALS -------------------- TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... ...DONE WITH INTEGRALS IN TRIPLETS CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 113.54%, TOTAL = 109.01% EVALUATING CONTRIBUTION OF EXTERNAL EXCHANGE OPERATOR TO MP3 ENERGY... OPTIMAL PASS LENGTH .LE. 3 NUMBER OF PAIRS/PASS = 3 NUMBER OF PASSES = 1 MEMORY USED = 15379 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF EXTERNAL EXCHANGE OPERATOR CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.37% RESULTS OF MOLLER-PLESSET 3RD ORDER CORRECTION ARE E(RHF) = -74.9643287914 E(D,2,SINGLET PAIRS) = -0.0346876763 E(D,2,TRIPLET PAIRS) = -0.0032656274 E(D,2,TOTAL) = -0.0379533037 E(MP2) = -75.0022820951 E(D,3,SINGLET PAIRS) = -0.0104559440 E(D,3,TRIPLET PAIRS) = -0.0000628498 E(D,3,TOTAL) = -0.0105187937 E(D,2+3,TOTAL) = -0.0484720975 E(MP3) = -75.0128008888 ..... DONE WITH MP3 ENERGY ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 106.32% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401714199 TWO ELECTRON ENERGY = 37.9888357200 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287914 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888357200 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570308169 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811881883 TOTAL KINETIC ENERGY = 74.5168593970 VIRIAL RATIO (V/T) = 2.0060049417 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8624990788 BARE H ENERGY= -121.8401714199 ELECTRONIC ENERGY = -83.8513352494 KINETIC ENERGY= 74.5168593970 N-N REPULSION= 8.8870069086 TOTAL ENERGY= -74.9643283408 SIGMA PART(1+2)= -76.0328764967 (K,V1,2)= 69.4593969449 -176.4390796761 30.9468062344 PI PART(1+2)= -7.8184587527 (K,V1,2)= 5.0574624520 -19.9179511408 7.0420299361 SIGMA SKELETON, ERROR= -67.1458695881 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001247 1.630155 1.056437 1.651376 2.000000 2 -0.000623 0.184923 0.471782 0.174312 0.000000 3 -0.000623 0.184923 0.471782 0.174312 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69743 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244427 2 0.2573860 0.6146364 3 0.2573860 -0.0416298 0.6146364 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.958 1 3 0.990 0.958 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.917 1.917 0.000 2 H 0.971 0.971 0.000 3 H 0.971 0.971 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673512 0.000000 1.673512 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1443.74%, TOTAL = 120.24% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 119.68% I/O STATISTICS: DATA READ TOTAL = 0.512 MB, DATA WRITTEN TOTAL = 0.612 MB 197289 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 11:57:29 LT 24-FEB-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_un_sp.out0000664000175000017500000326143412106006162021160 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.2, build number 2068 * * Compiled on Friday, 21-09-2001, 00:37:32 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2001 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 1, Family 6, Model 8, Stepping 10 CPU Features : CMOV, MMX, SSE Data cache size : L1 16 KB, L2 128 KB Operating system successfully passed SSE support test. EXECUTION OF GAMESS BEGUN 15:32:22 LT 19-MAR-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=UHF RUNTYP=ENERGY NPRINT=3 INPUT CARD> MULT=2 ICHARG=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cn 1 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 71.616837 2.707814 ( 0.154329) 1 S 2 13.045096 2.618880 ( 0.535328) 1 S 3 3.530512 0.816191 ( 0.444635) 2 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 2 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 2 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 3 S 7 71.616837 2.707814 ( 0.154329) 3 S 8 13.045096 2.618880 ( 0.535328) 3 S 9 3.530512 0.816191 ( 0.444635) 4 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 5 S 13 71.616837 2.707814 ( 0.154329) 5 S 14 13.045096 2.618880 ( 0.535328) 5 S 15 3.530512 0.816191 ( 0.444635) 6 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 6 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 6 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 19 71.616837 2.707814 ( 0.154329) 7 S 20 13.045096 2.618880 ( 0.535328) 7 S 21 3.530512 0.816191 ( 0.444635) 8 L 22 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 23 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 24 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 9 S 25 71.616837 2.707814 ( 0.154329) 9 S 26 13.045096 2.618880 ( 0.535328) 9 S 27 3.530512 0.816191 ( 0.444635) 10 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 10 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 10 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 31 71.616837 2.707814 ( 0.154329) 11 S 32 13.045096 2.618880 ( 0.535328) 11 S 33 3.530512 0.816191 ( 0.444635) 12 L 34 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 35 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 36 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 13 S 37 3.425251 0.276934 ( 0.154329) 13 S 38 0.623914 0.267839 ( 0.535328) 13 S 39 0.168855 0.083474 ( 0.444635) H 14 S 40 3.425251 0.276934 ( 0.154329) 14 S 41 0.623914 0.267839 ( 0.535328) 14 S 42 0.168855 0.083474 ( 0.444635) H 15 S 43 3.425251 0.276934 ( 0.154329) 15 S 44 0.623914 0.267839 ( 0.535328) 15 S 45 0.168855 0.083474 ( 0.444635) H 16 S 46 3.425251 0.276934 ( 0.154329) 16 S 47 0.623914 0.267839 ( 0.535328) 16 S 48 0.168855 0.083474 ( 0.444635) C 17 S 49 71.616837 2.707814 ( 0.154329) 17 S 50 13.045096 2.618880 ( 0.535328) 17 S 51 3.530512 0.816191 ( 0.444635) 18 L 52 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 18 L 53 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 18 L 54 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 19 S 55 71.616837 2.707814 ( 0.154329) 19 S 56 13.045096 2.618880 ( 0.535328) 19 S 57 3.530512 0.816191 ( 0.444635) 20 L 58 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 59 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 60 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 21 S 61 3.425251 0.276934 ( 0.154329) 21 S 62 0.623914 0.267839 ( 0.535328) 21 S 63 0.168855 0.083474 ( 0.444635) H 22 S 64 3.425251 0.276934 ( 0.154329) 22 S 65 0.623914 0.267839 ( 0.535328) 22 S 66 0.168855 0.083474 ( 0.444635) C 23 S 67 71.616837 2.707814 ( 0.154329) 23 S 68 13.045096 2.618880 ( 0.535328) 23 S 69 3.530512 0.816191 ( 0.444635) 24 L 70 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 24 L 71 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 24 L 72 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 25 S 73 71.616837 2.707814 ( 0.154329) 25 S 74 13.045096 2.618880 ( 0.535328) 25 S 75 3.530512 0.816191 ( 0.444635) 26 L 76 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 77 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 78 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 27 S 79 3.425251 0.276934 ( 0.154329) 27 S 80 0.623914 0.267839 ( 0.535328) 27 S 81 0.168855 0.083474 ( 0.444635) H 28 S 82 3.425251 0.276934 ( 0.154329) 28 S 83 0.623914 0.267839 ( 0.535328) 28 S 84 0.168855 0.083474 ( 0.444635) H 29 S 85 3.425251 0.276934 ( 0.154329) 29 S 86 0.623914 0.267839 ( 0.535328) 29 S 87 0.168855 0.083474 ( 0.444635) H 30 S 88 3.425251 0.276934 ( 0.154329) 30 S 89 0.623914 0.267839 ( 0.535328) 30 S 90 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 69 CHARGE OF MOLECULE = 1 STATE MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 34 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 2 ICHARG= 1 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CN , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 60 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.71 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 5.64%, TOTAL = 9.87% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000367 0.000973 -0.000158 0.000000 7 C 2 S 0.000367 0.024378 0.038933 -0.006332 0.000000 8 C 2 X -0.000973 -0.038933 -0.057584 0.010886 0.000000 9 C 2 Y 0.000158 0.006332 0.010886 0.007581 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009352 11 C 3 S 0.000001 0.037871 0.040747 0.047768 0.000000 12 C 3 S 0.037871 0.366643 0.252672 0.296207 0.000000 13 C 3 X -0.040747 -0.252672 -0.013975 -0.267925 0.000000 14 C 3 Y -0.047768 -0.296207 -0.267925 -0.099517 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214571 16 C 4 S 0.000000 0.001852 0.003318 -0.002673 0.000000 17 C 4 S 0.001852 0.061451 0.070366 -0.056705 0.000000 18 C 4 X -0.003318 -0.070366 -0.063232 0.071701 0.000000 19 C 4 Y 0.002673 0.056705 0.071701 -0.032037 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025743 21 C 5 S 0.000000 0.001804 0.003902 0.001449 0.000000 22 C 5 S 0.001804 0.060520 0.083582 0.031044 0.000000 23 C 5 X -0.003902 -0.083582 -0.102089 -0.047318 0.000000 24 C 5 Y -0.001449 -0.031044 -0.047318 0.007735 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025310 26 C 6 S 0.000001 0.037936 0.023250 -0.058438 0.000000 27 C 6 S 0.037936 0.367002 0.144023 -0.361995 0.000000 28 C 6 X -0.023250 -0.144023 0.140652 0.186491 0.000000 29 C 6 Y 0.058438 0.361995 0.186491 -0.253890 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214849 31 H 7 S 0.005586 0.099400 0.031621 0.123907 0.000000 32 H 8 S 0.000101 0.006823 0.007498 -0.008410 0.000000 33 H 9 S 0.000100 0.006794 0.009725 0.005602 0.000000 34 H 10 S 0.005480 0.098036 -0.008982 -0.126031 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000305 0.000660 -0.000116 0.000000 37 C 11 X 0.000000 -0.000660 -0.001348 0.000254 0.000000 38 C 11 Y 0.000000 0.000116 0.000254 0.000054 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000098 40 C 12 S 0.000000 0.029672 -0.048520 0.009720 0.000000 41 C 12 S 0.029672 0.318374 -0.345735 0.069259 0.000000 42 C 12 X 0.048520 0.345735 -0.300864 0.096021 0.000000 43 C 12 Y -0.009720 -0.069259 0.096021 0.159225 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178460 45 H 13 S 0.000000 0.000101 0.000199 -0.000080 0.000000 46 H 14 S 0.005125 0.093428 -0.095021 0.075172 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000009 0.000024 0.000001 0.000000 49 C 15 X 0.000000 -0.000024 -0.000061 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 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0.000000 1.477728 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 1.477728 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.010167 0.110035 0.040710 -0.264020 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.010197 0.109777 -0.255206 0.077307 56 57 58 59 60 56 C 16 Z 1.477728 57 H 17 S 0.000000 0.760032 58 H 18 S 0.000000 0.000000 0.760032 59 H 19 S 0.000000 -0.006975 0.000000 0.760032 60 H 20 S 0.000000 0.000000 -0.006975 0.000000 0.760032 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.11 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 6.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1.83%, TOTAL = 2.68% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 34 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.08 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 38.15%, TOTAL = 3.75% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 92 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 789 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1153 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3921 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4971 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 1989 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 4424 II,JST,KST,LST = 11 1 1 1 NREC = 6 INTLOC = 3737 II,JST,KST,LST = 12 1 1 1 NREC = 7 INTLOC = 3208 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 3579 II,JST,KST,LST = 14 1 1 1 NREC = 14 INTLOC = 2553 II,JST,KST,LST = 15 1 1 1 NREC = 16 INTLOC = 2538 II,JST,KST,LST = 16 1 1 1 NREC = 18 INTLOC = 3624 II,JST,KST,LST = 17 1 1 1 NREC = 21 INTLOC = 878 II,JST,KST,LST = 18 1 1 1 NREC = 23 INTLOC = 80 II,JST,KST,LST = 19 1 1 1 NREC = 34 INTLOC = 1467 II,JST,KST,LST = 20 1 1 1 NREC = 36 INTLOC = 2676 II,JST,KST,LST = 21 1 1 1 NREC = 51 INTLOC = 2197 II,JST,KST,LST = 22 1 1 1 NREC = 56 INTLOC = 1474 II,JST,KST,LST = 23 1 1 1 NREC = 61 INTLOC = 2157 II,JST,KST,LST = 24 1 1 1 NREC = 63 INTLOC = 4857 II,JST,KST,LST = 25 1 1 1 NREC = 83 INTLOC = 1861 II,JST,KST,LST = 26 1 1 1 NREC = 86 INTLOC = 1313 II,JST,KST,LST = 27 1 1 1 NREC = 108 INTLOC = 1519 II,JST,KST,LST = 28 1 1 1 NREC = 115 INTLOC = 4535 II,JST,KST,LST = 29 1 1 1 NREC = 123 INTLOC = 3820 II,JST,KST,LST = 30 1 1 1 NREC = 130 INTLOC = 3432 SCHWARZ INEQUALITY TEST SKIPPED 44928 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 683638 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 2.33 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 2.47 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 94.47%, TOTAL = 27.56% ------------------- UHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR UHF/ROHF STEP= 42824 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -378.972535593 -378.972535593 0.222233628 0.651685418 * * * INITIATING DIIS PROCEDURE * * * 2 1 -379.362779555 -0.390243961 0.074647981 0.042751934 3 2 -379.374707131 -0.011927577 0.042883758 0.027473011 4 3 -379.377502954 -0.002795823 0.007874281 0.005559558 5 4 -379.378060883 -0.000557929 0.007547462 0.002765515 6 5 -379.378257056 -0.000196174 0.008027051 0.002239042 7 6 -379.378412015 -0.000154959 0.010509452 0.002210056 8 7 -379.378585592 -0.000173576 0.005970237 0.002211436 9 8 -379.378680982 -0.000095390 0.001961645 0.002216075 10 9 -379.378712117 -0.000031135 0.149004482 0.002217887 11 10 -379.377219923 0.001492194 0.046136711 0.001740870 12 11 -379.377499974 -0.000280051 0.129189586 0.001945340 13 12 -379.377088345 0.000411629 0.125377379 0.001698518 14 13 -379.377387443 -0.000299099 0.091687641 0.003279159 15 14 -379.377391099 -0.000003656 0.039209534 0.005067824 16 15 -379.377591219 -0.000200120 0.005021557 0.003366940 17 16 -379.377777257 -0.000186038 0.043840989 0.001512856 18 17 -379.377675080 0.000102177 0.058214520 0.000855567 19 18 -379.377884191 -0.000209110 0.024236378 0.000200332 20 19 -379.377928766 -0.000044575 0.007053686 0.000534100 21 20 -379.377927592 0.000001173 0.002940763 0.000066612 22 21 -379.377932469 -0.000004876 0.003118610 0.000055300 23 22 -379.377936445 -0.000003976 0.000848188 0.000017662 24 23 -379.377937355 -0.000000910 0.001136011 0.000016712 25 24 -379.377938449 -0.000001094 0.001567731 0.000015314 26 25 -379.377939794 -0.000001345 0.007165106 0.000013315 27 26 -379.377943439 -0.000003645 0.002153112 0.000006037 28 27 -379.377943673 -0.000000235 0.000077269 0.000003235 29 28 -379.377943674 0.000000000 0.000236889 0.000002225 30 29 -379.377943674 0.000000000 0.000020851 0.000001089 SCF IS UNCONVERGED, TOO MANY ITERATIONS FINAL ENERGY IS 0.0000000000 AFTER 30 ITERATIONS -------------------- SPIN SZ = 0.500 S-SQUARED = 1.074 -------------------- ----- ALPHA SET 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0.068638 0.041319 -0.085099 19 C 4 Y 0.062314 -0.043686 -0.009776 -0.011512 -0.041484 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.099360 0.050546 -0.122743 0.031179 0.063113 22 C 5 S 0.247235 -0.132107 0.327875 -0.081021 -0.172635 23 C 5 X -0.038502 -0.058019 -0.074740 0.051812 -0.036690 24 C 5 Y -0.047608 0.059777 0.026234 -0.005815 0.049160 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S -0.099360 -0.050546 0.122743 0.031179 -0.063113 27 C 6 S 0.247235 0.132107 -0.327875 -0.081021 0.172635 28 C 6 X 0.038502 -0.058019 -0.074740 -0.051812 -0.036690 29 C 6 Y 0.047608 0.059777 0.026234 0.005815 0.049160 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.038399 0.031029 0.081341 -0.017619 0.023920 32 H 8 S 0.038399 -0.031029 -0.081341 -0.017619 -0.023920 33 H 9 S 0.043045 -0.035463 0.089749 -0.011452 -0.047188 34 H 10 S 0.043045 0.035463 -0.089749 -0.011452 0.047188 35 C 11 S -0.034429 0.093637 -0.005271 -0.118228 -0.073782 36 C 11 S 0.083880 -0.233473 0.012659 0.298584 0.186617 37 C 11 X -0.029001 0.027100 0.012509 0.046406 0.113606 38 C 11 Y 0.011842 -0.037196 0.017511 0.060850 0.054270 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.034429 -0.093637 0.005271 -0.118228 0.073782 41 C 12 S 0.083880 0.233473 -0.012659 0.298584 -0.186617 42 C 12 X 0.029001 0.027100 0.012509 -0.046406 0.113606 43 C 12 Y -0.011842 -0.037196 0.017511 -0.060850 0.054270 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.014739 -0.048339 -0.003183 0.067940 0.046340 46 H 14 S 0.014739 0.048339 0.003183 0.067940 -0.046340 47 C 15 S -0.015462 0.064844 -0.014026 -0.122553 -0.122895 48 C 15 S 0.040419 -0.172492 0.037269 0.331323 0.337686 49 C 15 X -0.014422 0.046752 -0.008627 -0.066173 -0.043919 50 C 15 Y -0.008491 0.031467 -0.001761 -0.052414 -0.045133 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.015462 -0.064844 0.014026 -0.122553 0.122895 53 C 16 S 0.040419 0.172492 -0.037269 0.331323 -0.337686 54 C 16 X 0.014422 0.046752 -0.008627 0.066173 -0.043919 55 C 16 Y 0.008491 0.031467 -0.001761 0.052414 -0.045133 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.007047 -0.033675 0.009940 0.069410 0.075199 58 H 18 S 0.007047 0.033675 -0.009940 0.069410 -0.075199 59 H 19 S 0.004835 -0.027963 0.006509 0.065236 0.078091 60 H 20 S 0.004835 0.027963 -0.006509 0.065236 -0.078091 16 17 18 19 20 -1.0285 -0.9975 -0.9242 -0.9221 -0.8367 A A A A A 1 C 1 S 0.076896 0.063554 0.028131 -0.001228 0.034894 2 C 1 S -0.227015 -0.190884 -0.077588 0.010967 -0.116073 3 C 1 X 0.044145 0.075476 -0.192028 -0.181626 0.069161 4 C 1 Y -0.150804 0.184802 0.024321 0.067891 -0.047390 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.076896 0.063554 0.028131 0.001228 0.034894 7 C 2 S -0.227015 -0.190884 -0.077588 -0.010967 -0.116073 8 C 2 X -0.044145 -0.075476 0.192028 -0.181626 -0.069161 9 C 2 Y 0.150804 -0.184802 -0.024321 0.067891 0.047390 10 C 2 Z 0.000000 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0.043393 0.277167 34 H 10 S 0.076695 -0.157256 0.117155 0.043393 -0.277167 35 C 11 S 0.036221 0.044465 -0.066863 -0.035190 0.002850 36 C 11 S -0.272810 -0.375900 0.548844 0.304294 0.005143 37 C 11 X 0.137121 -0.654367 0.478379 0.385768 0.433300 38 C 11 Y -0.562014 -0.053389 0.603534 0.464868 0.013325 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.036221 0.044465 0.066863 -0.035190 -0.002850 41 C 12 S -0.272810 -0.375900 -0.548844 0.304294 -0.005143 42 C 12 X -0.137121 0.654367 0.478379 -0.385768 0.433300 43 C 12 Y 0.562014 0.053389 0.603534 -0.464868 0.013325 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.333399 0.199349 0.151790 0.152366 -0.062262 46 H 14 S -0.333399 0.199349 -0.151790 0.152366 0.062262 47 C 15 S -0.031163 -0.048488 0.074102 0.049231 0.017683 48 C 15 S 0.238681 0.382811 -0.590179 -0.405677 -0.153527 49 C 15 X -0.598722 -0.167572 0.572041 0.378691 0.043687 50 C 15 Y 0.187114 -0.599345 0.429037 0.322705 0.299573 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.031163 -0.048488 -0.074102 0.049231 -0.017683 53 C 16 S 0.238681 0.382811 0.590179 -0.405677 0.153527 54 C 16 X 0.598722 0.167572 0.572041 -0.378691 0.043687 55 C 16 Y -0.187114 0.599345 0.429037 -0.322705 0.299573 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.316436 0.276256 -0.017512 -0.047271 -0.164900 58 H 18 S -0.316436 0.276256 0.017512 -0.047271 0.164900 59 H 19 S 0.390116 -0.152123 -0.090800 -0.047098 0.080743 60 H 20 S 0.390116 -0.152123 0.090800 -0.047098 -0.080743 ...... END OF UHF CALCULATION ...... CPU TIME: STEP = 7.26 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 14.33 , TOTAL = 23.7 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 50.67%, TOTAL = 41.51% ------------------------------ properties for the UHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1397.2820255775 TWO ELECTRON ENERGY = 566.1834884777 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -378.9725355930 ELECTRON-ELECTRON POTENTIAL ENERGY = 566.1834884777 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1773.1667125784 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -754.8572225940 TOTAL KINETIC ENERGY = 375.8846870009 VIRIAL RATIO (V/T) = 2.0082148826 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -265.7258869652 BARE H ENERGY= -1397.2820255775 ELECTRONIC ENERGY = -831.5039562713 KINETIC ENERGY= 375.8846870009 N-N REPULSION= 452.1260015068 TOTAL ENERGY= -379.3779547646 SIGMA PART(1+2)= -747.5388323843 (K,V1,2)= 363.2943511853 -1598.2027431511 487.3695595815 PI PART(1+2)= -83.9651238870 (K,V1,2)= 12.5903358157 -174.9639694273 78.4085097246 SIGMA SKELETON, ERROR= -295.4128308776 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182752 5184582 5186352 5186412 5188182 5188242 5190012 5190072 LAST = 5190672 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182752 5184582 5184792 5186622 5186682 5186702 5186782 5188612 5188672 5188692 LAST = 5190092 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.500645 0.500768 -0.000158 -0.000251 -0.000265 2 0.500645 0.500768 -0.000158 -0.000251 -0.000265 3 -0.000164 -0.000254 0.500377 0.500688 0.000017 4 -0.000164 -0.000254 0.500377 0.500688 0.000017 5 -0.000269 -0.000299 0.000018 -0.000194 0.500486 6 -0.000269 -0.000299 0.000018 -0.000194 0.500486 7 0.000000 0.000000 -0.000237 -0.000243 0.000001 8 0.000000 0.000000 -0.000237 -0.000243 0.000001 9 0.000000 0.000000 0.000000 -0.000001 -0.000240 10 0.000000 0.000000 0.000000 -0.000001 -0.000240 11 -0.000213 -0.000216 0.000000 0.000000 0.000000 12 -0.000213 -0.000216 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 -0.000292 -0.000215 -0.000214 0.000000 0.000000 2 -0.000292 -0.000215 -0.000214 0.000000 0.000000 3 -0.000198 0.000000 0.000000 0.000000 0.000000 4 -0.000198 0.000000 0.000000 0.000000 0.000000 5 0.500734 0.000000 0.000000 0.000000 0.000000 6 0.500734 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 -0.000245 0.000000 0.000000 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0.001707 9 0.008419 0.004800 0.026592 0.000251 0.005745 10 0.008419 0.004800 0.026592 0.000251 0.005745 11 0.020974 0.116242 0.002168 0.175819 0.100781 12 0.020974 0.116242 0.002168 0.175819 0.100781 13 0.001254 0.010185 0.000068 0.016941 0.006955 14 0.001254 0.010185 0.000068 0.016941 0.006955 15 0.004560 0.063064 0.002623 0.195981 0.178960 16 0.004560 0.063064 0.002623 0.195981 0.178960 17 0.000333 0.005181 0.000492 0.018177 0.018707 18 0.000333 0.005181 0.000492 0.018177 0.018707 19 0.000133 0.003517 0.000170 0.016674 0.021470 20 0.000133 0.003517 0.000170 0.016674 0.021470 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.115412 0.123645 0.075210 0.067727 0.023280 2 0.115412 0.123645 0.075210 0.067727 0.023280 3 0.096123 0.128691 0.088821 0.021454 0.067510 4 0.096123 0.128691 0.088821 0.021454 0.067510 5 0.108637 0.120687 0.104865 0.028068 0.045235 6 0.108637 0.120687 0.104865 0.028068 0.045235 7 0.001477 0.047899 0.032470 0.003627 0.022244 8 0.001477 0.047899 0.032470 0.003627 0.022244 9 0.043007 0.012864 0.052540 0.009769 0.013388 10 0.043007 0.012864 0.052540 0.009769 0.013388 11 0.059115 0.023046 0.050013 0.135211 0.104543 12 0.059115 0.023046 0.050013 0.135211 0.104543 13 0.006926 0.001071 0.018320 0.052803 0.055549 14 0.006926 0.001071 0.018320 0.052803 0.055549 15 0.046863 0.029527 0.048950 0.109883 0.105971 16 0.046863 0.029527 0.048950 0.109883 0.105971 17 0.012375 0.002661 0.012244 0.043132 0.060194 18 0.012375 0.002661 0.012244 0.043132 0.060194 19 0.010065 0.009908 0.016565 0.028325 0.002087 20 0.010065 0.009908 0.016565 0.028325 0.002087 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.120389 0.042221 0.092410 0.035402 0.006709 2 0.120389 0.042221 0.092410 0.035402 0.006709 3 0.116130 0.075573 0.058125 0.178838 0.019268 4 0.116130 0.075573 0.058125 0.178838 0.019268 5 0.097770 0.158197 0.098479 0.054970 0.034708 6 0.097770 0.158197 0.098479 0.054970 0.034708 7 0.006584 0.048158 0.032518 0.091338 0.000344 8 0.006584 0.048158 0.032518 0.091338 0.000344 9 0.002486 0.138995 0.024668 0.017049 0.022584 10 0.002486 0.138995 0.024668 0.017049 0.022584 11 0.062224 0.008987 0.056769 0.035525 0.106025 12 0.062224 0.008987 0.056769 0.035525 0.106025 13 0.022310 0.006287 0.010792 0.005447 0.038660 14 0.022310 0.006287 0.010792 0.005447 0.038660 15 0.046697 0.014389 0.076581 0.051240 0.175767 16 0.046697 0.014389 0.076581 0.051240 0.175767 17 0.000642 0.001445 0.041996 0.026164 0.001648 18 0.000642 0.001445 0.041996 0.026164 0.001648 19 0.024769 0.005750 0.007661 0.004027 0.094288 20 0.024769 0.005750 0.007661 0.004027 0.094288 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.046512 0.174613 0.031913 0.115564 0.057858 2 0.046512 0.174613 0.031913 0.115564 0.057858 3 0.035431 0.151320 0.072176 0.106907 0.003854 4 0.035431 0.151320 0.072176 0.106907 0.003854 5 0.021953 0.145122 0.053427 0.074978 0.014014 6 0.021953 0.145122 0.053427 0.074978 0.014014 7 0.000574 0.000000 0.045455 0.026187 0.000706 8 0.000574 0.000000 0.045455 0.026187 0.000706 9 0.000718 0.000000 0.000022 0.081653 0.000731 10 0.000718 0.000000 0.000022 0.081653 0.000731 11 0.129805 0.020354 0.081363 0.035785 0.090315 12 0.129805 0.020354 0.081363 0.035785 0.090315 13 0.029841 0.000000 0.025625 0.000466 0.087050 14 0.029841 0.000000 0.025625 0.000466 0.087050 15 0.167439 0.008591 0.114604 0.039651 0.114587 16 0.167439 0.008591 0.114604 0.039651 0.114587 17 0.006041 0.000000 0.068716 0.000009 0.074288 18 0.006041 0.000000 0.068716 0.000009 0.074288 19 0.061686 0.000000 0.006698 0.018801 0.056598 20 0.061686 0.000000 0.006698 0.018801 0.056598 31 32 33 34 35 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.081311 0.176052 0.000092 0.000088 0.158564 2 0.081311 0.176052 0.000092 0.000088 0.158564 3 0.033469 0.033387 0.018353 0.259513 0.035676 4 0.033469 0.033387 0.018353 0.259513 0.035676 5 0.056603 0.025077 0.017102 0.238828 0.059866 6 0.056603 0.025077 0.017102 0.238828 0.059866 7 0.032364 0.000000 0.000000 0.000000 0.000000 8 0.032364 0.000000 0.000000 0.000000 0.000000 9 0.000679 0.000000 0.000000 0.000000 0.000000 10 0.000679 0.000000 0.000000 0.000000 0.000000 11 0.084546 0.128157 0.152141 0.000347 0.040994 12 0.084546 0.128157 0.152141 0.000347 0.040994 13 0.067141 0.000000 0.000000 0.000000 0.000000 14 0.067141 0.000000 0.000000 0.000000 0.000000 15 0.063719 0.137326 0.312313 0.001224 0.204901 16 0.063719 0.137326 0.312313 0.001224 0.204901 17 0.041679 0.000000 0.000000 0.000000 0.000000 18 0.041679 0.000000 0.000000 0.000000 0.000000 19 0.038488 0.000000 0.000000 0.000000 0.000000 20 0.038488 0.000000 0.000000 0.000000 0.000000 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.500670 0.500749 -0.000270 -0.000320 -0.000191 2 0.500670 0.500749 -0.000270 -0.000320 -0.000191 3 -0.000272 -0.000325 0.500331 0.500753 0.000168 4 -0.000272 -0.000325 0.500331 0.500753 0.000168 5 -0.000191 -0.000214 0.000171 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-0.001741 -0.001595 -0.001709 0.000000 38 C 11 Y 0.000013 -0.001388 -0.000933 -0.000639 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000068 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000035 0.000105 -0.000002 0.000000 42 C 12 X 0.000000 0.000086 0.000204 -0.000004 0.000000 43 C 12 Y 0.000000 0.000001 -0.000001 0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000007 45 H 13 S -0.000001 0.000172 0.000101 0.000258 0.000000 46 H 14 S 0.000000 0.000005 0.000009 -0.000001 0.000000 47 C 15 S 0.000000 0.000001 0.000002 0.000000 0.000000 48 C 15 S 0.000001 -0.000199 -0.000333 -0.000016 0.000000 49 C 15 X 0.000001 -0.000318 -0.000379 -0.000032 0.000000 50 C 15 Y 0.000000 -0.000028 -0.000086 -0.000051 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000399 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000001 0.000000 0.000000 54 C 16 X 0.000000 -0.000001 -0.000002 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000001 -0.000119 -0.000149 -0.000075 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000003 0.000007 -0.000004 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 1.034890 27 C 6 S -0.025643 0.390191 28 C 6 X 0.000000 0.000000 0.307087 29 C 6 Y 0.000000 0.000000 0.000000 0.307603 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.381160 31 H 7 S -0.000001 0.000221 -0.000001 0.000479 0.000000 32 H 8 S 0.000074 -0.004833 -0.004812 -0.002712 0.000000 33 H 9 S 0.000000 0.000007 0.000006 0.000001 0.000000 34 H 10 S -0.003516 0.071742 0.050070 0.080072 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000035 0.000105 -0.000002 0.000000 37 C 11 X 0.000000 0.000086 0.000204 -0.000004 0.000000 38 C 11 Y 0.000000 0.000001 -0.000001 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000007 40 C 12 S 0.000000 0.000009 0.000019 0.000010 0.000000 41 C 12 S 0.000009 -0.001039 -0.001846 -0.000819 0.000000 42 C 12 X 0.000019 -0.001741 -0.001595 -0.001709 0.000000 43 C 12 Y 0.000013 -0.001388 -0.000933 -0.000639 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000068 45 H 13 S 0.000000 0.000005 0.000009 -0.000001 0.000000 46 H 14 S -0.000001 0.000172 0.000101 0.000258 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000001 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000002 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000001 0.000002 0.000000 0.000000 53 C 16 S 0.000001 -0.000199 -0.000333 -0.000016 0.000000 54 C 16 X 0.000001 -0.000318 -0.000379 -0.000032 0.000000 55 C 16 Y 0.000000 -0.000028 -0.000086 -0.000051 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000399 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000001 -0.000119 -0.000149 -0.000075 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000003 0.000007 -0.000004 0.000000 31 32 33 34 35 31 H 7 S 0.259584 32 H 8 S 0.000001 0.259584 33 H 9 S -0.002057 -0.000017 0.296692 34 H 10 S -0.000017 -0.002057 0.000001 0.296692 35 C 11 S 0.000000 0.000009 0.000005 0.000000 1.033834 36 C 11 S -0.000002 -0.000903 -0.000572 -0.000002 -0.024321 37 C 11 X -0.000004 -0.000999 -0.000493 -0.000005 0.000000 38 C 11 Y -0.000001 -0.000083 -0.000443 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000009 0.000000 0.000000 0.000005 0.000000 41 C 12 S -0.000903 -0.000002 -0.000002 -0.000572 0.000000 42 C 12 X -0.000999 -0.000004 -0.000005 -0.000493 0.000000 43 C 12 Y -0.000083 -0.000001 0.000000 -0.000443 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000230 0.000011 -0.000001 -0.003509 46 H 14 S 0.000230 0.000000 -0.000001 0.000011 0.000000 47 C 15 S 0.000000 0.000000 0.000002 0.000000 0.000000 48 C 15 S 0.000000 0.000005 -0.000182 0.000000 -0.001716 49 C 15 X 0.000000 0.000012 0.000109 0.000000 -0.002737 50 C 15 Y 0.000000 0.000002 -0.000247 0.000000 -0.002033 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000002 0.000000 53 C 16 S 0.000005 0.000000 0.000000 -0.000182 0.000000 54 C 16 X 0.000012 0.000000 0.000000 0.000109 0.000000 55 C 16 Y 0.000002 0.000000 0.000000 -0.000247 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000001 0.000001 -0.000217 0.000000 0.000072 58 H 18 S 0.000001 0.000001 0.000000 -0.000217 0.000000 59 H 19 S 0.000000 -0.000001 -0.000007 0.000000 0.000095 60 H 20 S -0.000001 0.000000 0.000000 -0.000007 0.000000 36 37 38 39 40 36 C 11 S 0.367309 37 C 11 X 0.000000 0.270732 38 C 11 Y 0.000000 0.000000 0.316624 39 C 11 Z 0.000000 0.000000 0.000000 0.241339 40 C 12 S 0.000000 0.000000 0.000000 0.000000 1.033834 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.024321 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.072981 0.006053 0.123501 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.003509 47 C 15 S -0.001586 -0.002321 -0.002135 0.000000 0.000000 48 C 15 S 0.019395 0.029129 0.029414 0.000000 0.000000 49 C 15 X 0.036735 0.008173 0.035090 0.000000 0.000000 50 C 15 Y 0.026172 0.031267 0.000769 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.089396 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.001716 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.002737 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.002033 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.003794 -0.001147 -0.007712 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000072 59 H 19 S -0.005386 -0.006464 -0.000362 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000095 41 42 43 44 45 41 C 12 S 0.367309 42 C 12 X 0.000000 0.270732 43 C 12 Y 0.000000 0.000000 0.316624 44 C 12 Z 0.000000 0.000000 0.000000 0.241339 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.294171 46 H 14 S 0.072981 0.006053 0.123501 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000092 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.005374 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.000436 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.008148 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.001586 -0.002321 -0.002135 0.000000 0.000000 53 C 16 S 0.019395 0.029129 0.029414 0.000000 0.000000 54 C 16 X 0.036735 0.008173 0.035090 0.000000 0.000000 55 C 16 Y 0.026172 0.031267 0.000769 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.089396 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.001034 58 H 18 S -0.003794 -0.001147 -0.007712 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.002761 60 H 20 S -0.005386 -0.006464 -0.000362 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.294171 47 C 15 S 0.000000 1.037497 48 C 15 S 0.000000 -0.028433 0.434997 49 C 15 X 0.000000 0.000000 0.000000 0.337075 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.334069 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000092 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.005374 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.000436 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.008148 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.003268 0.067194 0.003831 0.126203 58 H 18 S 0.001034 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.003346 0.070673 0.115728 0.012308 60 H 20 S -0.002761 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.575962 52 C 16 S 0.000000 1.037497 53 C 16 S 0.000000 -0.028433 0.434997 54 C 16 X 0.000000 0.000000 0.000000 0.337075 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.334069 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.003268 0.067194 0.003831 0.126203 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.003346 0.070673 0.115728 0.012308 56 57 58 59 60 56 C 16 Z 0.575962 57 H 17 S 0.000000 0.266617 58 H 18 S 0.000000 0.000000 0.266617 59 H 19 S 0.000000 -0.011059 0.000000 0.257089 60 H 20 S 0.000000 0.000000 -0.011059 0.000000 0.257089 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. 1 C 3.056393 3.040283 2 C 3.056393 3.040283 3 C 3.071734 3.046083 4 C 3.071734 3.046083 5 C 3.011444 2.999909 6 C 3.011444 2.999909 7 H 0.429799 0.455498 8 H 0.429799 0.455498 9 H 0.466476 0.482655 10 H 0.466476 0.482655 11 C 2.821644 2.827781 12 C 2.821644 2.827781 13 H 0.463225 0.480118 14 H 0.463225 0.480118 15 C 3.316480 3.255613 16 C 3.316480 3.255613 17 H 0.435624 0.459265 18 H 0.435624 0.459265 19 H 0.427181 0.452795 20 H 0.427181 0.452795 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 C 1 S 1.036267 2 C 1 S -0.027866 0.430942 3 C 1 X 0.000000 0.000000 0.236502 4 C 1 Y 0.000000 0.000000 0.000000 0.293352 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.374404 6 C 2 S 0.000000 0.000002 0.000006 0.000000 0.000000 7 C 2 S 0.000002 -0.000558 -0.000757 -0.000024 0.000000 8 C 2 X 0.000006 -0.000757 -0.005831 0.000333 0.000000 9 C 2 Y 0.000000 -0.000024 0.000333 -0.000057 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.001533 11 C 3 S 0.000000 -0.001077 -0.001401 -0.001912 0.000000 12 C 3 S -0.001088 0.012709 0.024133 0.030631 0.000000 13 C 3 X -0.001379 0.023917 0.000116 0.020889 0.000000 14 C 3 Y -0.001932 0.032414 0.022030 0.012112 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.052087 16 C 4 S 0.000000 0.000011 0.000030 0.000021 0.000000 17 C 4 S 0.000010 -0.000653 -0.002637 -0.001366 0.000000 18 C 4 X 0.000030 -0.002386 0.003125 -0.004776 0.000000 19 C 4 Y 0.000019 -0.001517 -0.003782 -0.000348 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.001131 21 C 5 S 0.000000 0.000014 0.000032 0.000006 0.000000 22 C 5 S 0.000013 -0.001131 -0.003103 -0.000413 0.000000 23 C 5 X 0.000050 -0.004405 0.001404 -0.000056 0.000000 24 C 5 Y 0.000006 -0.000658 0.001027 0.000025 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.001039 26 C 6 S 0.000000 -0.001141 -0.000537 -0.002946 0.000000 27 C 6 S -0.001172 0.015775 0.008597 0.047463 0.000000 28 C 6 X -0.000474 0.007643 0.007970 0.023119 0.000000 29 C 6 Y -0.003023 0.048114 0.019604 0.049715 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.052088 31 H 7 S 0.000073 -0.005048 -0.000122 -0.007187 0.000000 32 H 8 S -0.000001 0.000200 0.000171 0.000323 0.000000 33 H 9 S -0.000001 0.000264 -0.000296 0.000044 0.000000 34 H 10 S 0.000065 -0.004048 0.000523 -0.003220 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 -0.000001 0.000015 -0.000001 0.000000 37 C 11 X 0.000000 -0.000001 0.000094 -0.000007 0.000000 38 C 11 Y 0.000000 0.000000 0.000003 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000005 40 C 12 S 0.000000 -0.000737 -0.001938 -0.000119 0.000000 41 C 12 S -0.000723 0.011782 0.035577 0.002227 0.000000 42 C 12 X -0.002421 0.051456 0.048171 0.007363 0.000000 43 C 12 Y -0.000122 0.003123 0.004620 -0.003052 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.010661 45 H 13 S 0.000000 0.000000 -0.000003 0.000001 0.000000 46 H 14 S 0.000078 -0.005930 -0.004250 -0.003301 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 -0.000002 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000011 0.000027 0.000001 0.000000 53 C 16 S 0.000008 -0.000918 -0.002068 -0.000172 0.000000 54 C 16 X 0.000037 -0.003715 -0.002236 0.000435 0.000000 55 C 16 Y 0.000000 0.000043 -0.000130 0.000002 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000341 57 H 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 58 H 18 S 0.000006 -0.000778 -0.000795 0.000147 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S -0.000001 0.000246 0.000244 -0.000014 0.000000 6 7 8 9 10 6 C 2 S 1.036267 7 C 2 S -0.027866 0.430942 8 C 2 X 0.000000 0.000000 0.236502 9 C 2 Y 0.000000 0.000000 0.000000 0.293352 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.374404 11 C 3 S 0.000000 0.000011 0.000030 0.000021 0.000000 12 C 3 S 0.000010 -0.000653 -0.002637 -0.001366 0.000000 13 C 3 X 0.000030 -0.002386 0.003125 -0.004776 0.000000 14 C 3 Y 0.000019 -0.001517 -0.003782 -0.000348 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 -0.001131 16 C 4 S 0.000000 -0.001077 -0.001401 -0.001912 0.000000 17 C 4 S -0.001088 0.012709 0.024133 0.030631 0.000000 18 C 4 X -0.001379 0.023917 0.000116 0.020889 0.000000 19 C 4 Y -0.001932 0.032414 0.022030 0.012112 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.052087 21 C 5 S 0.000000 -0.001141 -0.000537 -0.002946 0.000000 22 C 5 S -0.001172 0.015775 0.008597 0.047463 0.000000 23 C 5 X -0.000474 0.007643 0.007970 0.023119 0.000000 24 C 5 Y -0.003023 0.048114 0.019604 0.049715 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.052088 26 C 6 S 0.000000 0.000014 0.000032 0.000006 0.000000 27 C 6 S 0.000013 -0.001131 -0.003103 -0.000413 0.000000 28 C 6 X 0.000050 -0.004405 0.001404 -0.000056 0.000000 29 C 6 Y 0.000006 -0.000658 0.001027 0.000025 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.001039 31 H 7 S -0.000001 0.000200 0.000171 0.000323 0.000000 32 H 8 S 0.000073 -0.005048 -0.000122 -0.007187 0.000000 33 H 9 S 0.000065 -0.004048 0.000523 -0.003220 0.000000 34 H 10 S -0.000001 0.000264 -0.000296 0.000044 0.000000 35 C 11 S 0.000000 -0.000737 -0.001938 -0.000119 0.000000 36 C 11 S -0.000723 0.011782 0.035577 0.002227 0.000000 37 C 11 X -0.002421 0.051456 0.048171 0.007363 0.000000 38 C 11 Y -0.000122 0.003123 0.004620 -0.003052 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.010661 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 -0.000001 0.000015 -0.000001 0.000000 42 C 12 X 0.000000 -0.000001 0.000094 -0.000007 0.000000 43 C 12 Y 0.000000 0.000000 0.000003 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000005 45 H 13 S 0.000078 -0.005930 -0.004250 -0.003301 0.000000 46 H 14 S 0.000000 0.000000 -0.000003 0.000001 0.000000 47 C 15 S 0.000000 0.000011 0.000027 0.000001 0.000000 48 C 15 S 0.000008 -0.000918 -0.002068 -0.000172 0.000000 49 C 15 X 0.000037 -0.003715 -0.002236 0.000435 0.000000 50 C 15 Y 0.000000 0.000043 -0.000130 0.000002 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000341 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 -0.000002 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000006 -0.000778 -0.000795 0.000147 0.000000 58 H 18 S 0.000000 0.000000 -0.000001 0.000000 0.000000 59 H 19 S -0.000001 0.000246 0.000244 -0.000014 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.036649 12 C 3 S -0.027789 0.425974 13 C 3 X 0.000000 0.000000 0.201796 14 C 3 Y 0.000000 0.000000 0.000000 0.315279 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.411753 16 C 4 S 0.000000 0.000005 0.000001 0.000009 0.000000 17 C 4 S 0.000005 -0.001031 -0.000097 -0.001251 0.000000 18 C 4 X 0.000001 -0.000097 0.000075 0.000521 0.000000 19 C 4 Y 0.000009 -0.001251 0.000521 -0.002048 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.001857 21 C 5 S 0.000000 -0.001161 -0.003224 -0.000125 0.000000 22 C 5 S -0.001141 0.013085 0.051258 0.002005 0.000000 23 C 5 X -0.003556 0.057457 0.048957 0.006646 0.000000 24 C 5 Y -0.000053 0.000202 0.005220 0.002199 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.056445 26 C 6 S 0.000000 0.000015 -0.000001 0.000044 0.000000 27 C 6 S 0.000015 -0.001236 0.000036 -0.003578 0.000000 28 C 6 X 0.000000 -0.000052 -0.001508 0.000981 0.000000 29 C 6 Y 0.000057 -0.004571 0.000224 -0.004964 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.000206 31 H 7 S -0.003496 0.074284 0.016255 0.111387 0.000000 32 H 8 S 0.000000 0.000009 -0.000003 0.000015 0.000000 33 H 9 S 0.000086 -0.005951 0.001077 0.000527 0.000000 34 H 10 S -0.000001 0.000225 -0.000136 0.000093 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000031 0.000012 0.000029 0.000000 37 C 11 X 0.000000 0.000088 -0.000151 0.000113 0.000000 38 C 11 Y 0.000000 0.000020 0.000004 0.000007 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000005 40 C 12 S 0.000000 0.000015 0.000016 -0.000001 0.000000 41 C 12 S 0.000016 -0.002031 -0.001831 0.000069 0.000000 42 C 12 X 0.000036 -0.003598 0.002535 0.000128 0.000000 43 C 12 Y 0.000005 -0.000558 -0.000738 0.000009 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.001521 45 H 13 S 0.000000 -0.000003 0.000000 -0.000004 0.000000 46 H 14 S 0.000008 -0.000806 -0.001951 0.000079 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000001 0.000005 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 0.000031 -0.000003 0.000000 50 C 15 Y 0.000000 0.000001 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000001 52 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-0.003224 -0.000125 0.000000 27 C 6 S -0.001141 0.013085 0.051258 0.002005 0.000000 28 C 6 X -0.003556 0.057457 0.048957 0.006646 0.000000 29 C 6 Y -0.000053 0.000202 0.005220 0.002199 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.056445 31 H 7 S 0.000000 0.000009 -0.000003 0.000015 0.000000 32 H 8 S -0.003496 0.074284 0.016255 0.111387 0.000000 33 H 9 S -0.000001 0.000225 -0.000136 0.000093 0.000000 34 H 10 S 0.000086 -0.005951 0.001077 0.000527 0.000000 35 C 11 S 0.000000 0.000015 0.000016 -0.000001 0.000000 36 C 11 S 0.000016 -0.002031 -0.001831 0.000069 0.000000 37 C 11 X 0.000036 -0.003598 0.002535 0.000128 0.000000 38 C 11 Y 0.000005 -0.000558 -0.000738 0.000009 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.001521 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000031 0.000012 0.000029 0.000000 42 C 12 X 0.000000 0.000088 -0.000151 0.000113 0.000000 43 C 12 Y 0.000000 0.000020 0.000004 0.000007 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000005 45 H 13 S 0.000008 -0.000806 -0.001951 0.000079 0.000000 46 H 14 S 0.000000 -0.000003 0.000000 -0.000004 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000039 0.000045 0.000015 0.000000 49 C 15 X 0.000000 0.000084 -0.000100 0.000001 0.000000 50 C 15 Y 0.000000 0.000027 0.000017 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000047 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000001 0.000005 0.000000 0.000000 54 C 16 X 0.000000 -0.000001 0.000031 -0.000003 0.000000 55 C 16 Y 0.000000 0.000001 -0.000001 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000001 57 H 17 S 0.000000 0.000000 -0.000009 0.000001 0.000000 58 H 18 S 0.000000 -0.000001 0.000012 0.000000 0.000000 59 H 19 S 0.000000 -0.000003 0.000009 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 21 22 23 24 25 21 C 5 S 1.036398 22 C 5 S -0.027511 0.421636 23 C 5 X 0.000000 0.000000 0.251490 24 C 5 Y 0.000000 0.000000 0.000000 0.326829 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.419208 26 C 6 S 0.000000 0.000003 0.000005 0.000005 0.000000 27 C 6 S 0.000003 -0.000624 -0.000637 -0.000638 0.000000 28 C 6 X 0.000005 -0.000637 -0.001205 -0.001656 0.000000 29 C 6 Y 0.000005 -0.000638 -0.001656 -0.000400 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.001797 31 H 7 S 0.000077 -0.005026 -0.004774 -0.002883 0.000000 32 H 8 S -0.000001 0.000205 -0.000001 0.000465 0.000000 33 H 9 S -0.003525 0.075604 0.030668 0.071308 0.000000 34 H 10 S 0.000000 0.000017 0.000132 0.000064 0.000000 35 C 11 S 0.000000 0.000009 0.000006 0.000012 0.000000 36 C 11 S 0.000010 -0.001124 -0.000677 -0.001029 0.000000 37 C 11 X 0.000024 -0.002075 0.001807 -0.002601 0.000000 38 C 11 Y 0.000015 -0.001490 -0.000338 -0.000745 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.001405 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000035 0.000045 -0.000006 0.000000 42 C 12 X 0.000000 0.000080 -0.000130 -0.000028 0.000000 43 C 12 Y 0.000000 0.000002 0.000008 -0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000005 45 H 13 S -0.000001 0.000186 0.000020 0.000280 0.000000 46 H 14 S 0.000000 0.000006 0.000042 -0.000002 0.000000 47 C 15 S 0.000000 0.000001 0.000003 0.000000 0.000000 48 C 15 S 0.000001 -0.000182 -0.000506 0.000000 0.000000 49 C 15 X 0.000001 -0.000208 -0.001457 0.000061 0.000000 50 C 15 Y 0.000000 -0.000037 -0.000007 -0.000041 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000351 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000001 0.000000 0.000000 54 C 16 X 0.000000 -0.000001 0.000003 0.000001 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000001 -0.000130 -0.000508 -0.000088 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.000001 0.000052 -0.000007 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 1.036398 27 C 6 S -0.027511 0.421636 28 C 6 X 0.000000 0.000000 0.251490 29 C 6 Y 0.000000 0.000000 0.000000 0.326829 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.419208 31 H 7 S -0.000001 0.000205 -0.000001 0.000465 0.000000 32 H 8 S 0.000077 -0.005026 -0.004774 -0.002883 0.000000 33 H 9 S 0.000000 0.000017 0.000132 0.000064 0.000000 34 H 10 S -0.003525 0.075604 0.030668 0.071308 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000035 0.000045 -0.000006 0.000000 37 C 11 X 0.000000 0.000080 -0.000130 -0.000028 0.000000 38 C 11 Y 0.000000 0.000002 0.000008 -0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000005 40 C 12 S 0.000000 0.000009 0.000006 0.000012 0.000000 41 C 12 S 0.000010 -0.001124 -0.000677 -0.001029 0.000000 42 C 12 X 0.000024 -0.002075 0.001807 -0.002601 0.000000 43 C 12 Y 0.000015 -0.001490 -0.000338 -0.000745 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.001405 45 H 13 S 0.000000 0.000006 0.000042 -0.000002 0.000000 46 H 14 S -0.000001 0.000186 0.000020 0.000280 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000001 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 0.000003 0.000001 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000001 0.000003 0.000000 0.000000 53 C 16 S 0.000001 -0.000182 -0.000506 0.000000 0.000000 54 C 16 X 0.000001 -0.000208 -0.001457 0.000061 0.000000 55 C 16 Y 0.000000 -0.000037 -0.000007 -0.000041 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000351 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000001 -0.000130 -0.000508 -0.000088 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.000001 0.000052 -0.000007 0.000000 31 32 33 34 35 31 H 7 S 0.270243 32 H 8 S 0.000001 0.270243 33 H 9 S -0.001808 -0.000012 0.202672 34 H 10 S -0.000012 -0.001808 -0.000006 0.202672 35 C 11 S 0.000000 0.000009 0.000001 0.000000 1.036952 36 C 11 S -0.000002 -0.000914 -0.000092 0.000001 -0.028231 37 C 11 X -0.000005 -0.001181 0.000556 0.000015 0.000000 38 C 11 Y -0.000001 -0.000094 -0.000083 -0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000009 0.000000 0.000000 0.000001 0.000000 41 C 12 S -0.000914 -0.000002 0.000001 -0.000092 0.000000 42 C 12 X -0.001181 -0.000005 0.000015 0.000556 0.000000 43 C 12 Y -0.000094 -0.000001 -0.000001 -0.000083 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000383 -0.000020 -0.000005 -0.003398 46 H 14 S 0.000383 0.000000 -0.000005 -0.000020 0.000000 47 C 15 S 0.000000 0.000000 0.000004 0.000000 0.000000 48 C 15 S 0.000000 0.000006 -0.000307 0.000000 -0.001559 49 C 15 X 0.000000 0.000017 -0.000820 0.000000 -0.002810 50 C 15 Y 0.000000 0.000004 -0.000073 0.000000 -0.001930 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000004 0.000000 53 C 16 S 0.000006 0.000000 0.000000 -0.000307 0.000000 54 C 16 X 0.000017 0.000000 0.000000 -0.000820 0.000000 55 C 16 Y 0.000004 0.000000 0.000000 -0.000073 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000001 0.000001 -0.000822 0.000000 0.000067 58 H 18 S 0.000001 0.000001 0.000000 -0.000822 0.000000 59 H 19 S 0.000000 -0.000002 0.000055 0.000000 0.000108 60 H 20 S -0.000002 0.000000 0.000000 0.000055 0.000000 36 37 38 39 40 36 C 11 S 0.433442 37 C 11 X 0.000000 0.219967 38 C 11 Y 0.000000 0.000000 0.347199 39 C 11 Z 0.000000 0.000000 0.000000 0.625434 40 C 12 S 0.000000 0.000000 0.000000 0.000000 1.036952 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.028231 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.073221 0.004368 0.122000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.003398 47 C 15 S -0.001801 -0.002246 -0.002270 0.000000 0.000000 48 C 15 S 0.019842 0.026647 0.029346 0.000000 0.000000 49 C 15 X 0.042026 0.005734 0.037210 0.000000 0.000000 50 C 15 Y 0.026384 0.028430 0.000769 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.081914 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.001559 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.002810 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.001930 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.003603 -0.001448 -0.007615 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000067 59 H 19 S -0.006808 -0.002963 -0.000474 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000108 41 42 43 44 45 41 C 12 S 0.433442 42 C 12 X 0.000000 0.219967 43 C 12 Y 0.000000 0.000000 0.347199 44 C 12 Z 0.000000 0.000000 0.000000 0.625434 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.263689 46 H 14 S 0.073221 0.004368 0.122000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000097 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.005353 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.000889 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.008059 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.001801 -0.002246 -0.002270 0.000000 0.000000 53 C 16 S 0.019842 0.026647 0.029346 0.000000 0.000000 54 C 16 X 0.042026 0.005734 0.037210 0.000000 0.000000 55 C 16 Y 0.026384 0.028430 0.000769 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.081914 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000993 58 H 18 S -0.003603 -0.001448 -0.007615 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.002449 60 H 20 S -0.006808 -0.002963 -0.000474 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.263689 47 C 15 S 0.000000 1.033936 48 C 15 S 0.000000 -0.024158 0.363407 49 C 15 X 0.000000 0.000000 0.000000 0.288588 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.301402 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000097 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.005353 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.000889 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.008059 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.003486 0.069960 0.003492 0.127113 58 H 18 S 0.000993 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.003649 0.076199 0.109396 0.013137 60 H 20 S -0.002449 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.180091 52 C 16 S 0.000000 1.033936 53 C 16 S 0.000000 -0.024158 0.363407 54 C 16 X 0.000000 0.000000 0.000000 0.288588 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.301402 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.003486 0.069960 0.003492 0.127113 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.003649 0.076199 0.109396 0.013137 56 57 58 59 60 56 C 16 Z 0.180091 57 H 17 S 0.000000 0.300832 58 H 18 S 0.000000 0.000000 0.300832 59 H 19 S 0.000000 -0.010282 0.000000 0.274321 60 H 20 S 0.000000 0.000000 -0.010282 0.000000 0.274321 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. 1 C 2.900686 2.892904 2 C 2.900686 2.892904 3 C 2.940279 2.920529 4 C 2.940279 2.920529 5 C 3.022571 2.993669 6 C 3.022571 2.993669 7 H 0.441569 0.464146 8 H 0.441569 0.464146 9 H 0.362776 0.390982 10 H 0.362776 0.390982 11 C 3.212954 3.168606 12 C 3.212954 3.168606 13 H 0.429027 0.455269 14 H 0.429027 0.455269 15 C 2.769961 2.764269 16 C 2.769961 2.764269 17 H 0.473062 0.485616 18 H 0.473062 0.485616 19 H 0.447117 0.464010 20 H 0.447117 0.464010 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.155707 0.147379 2 C 0.155707 0.147379 3 C 0.131455 0.125553 4 C 0.131455 0.125553 5 C -0.011127 0.006241 6 C -0.011127 0.006241 7 H -0.011769 -0.008649 8 H -0.011769 -0.008649 9 H 0.103701 0.091673 10 H 0.103701 0.091673 11 C -0.391310 -0.340825 12 C -0.391310 -0.340825 13 H 0.034197 0.024850 14 H 0.034197 0.024850 15 C 0.546519 0.491344 16 C 0.546519 0.491344 17 H -0.037438 -0.026351 18 H -0.037438 -0.026351 19 H -0.019936 -0.011215 20 H -0.019936 -0.011215 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99286 1.98672 2 C 1 S 1.14886 1.04316 3 C 1 X 0.88233 0.92139 4 C 1 Y 0.93843 0.98857 5 C 1 Z 0.99461 0.99335 6 C 2 S 1.99286 1.98672 7 C 2 S 1.14886 1.04316 8 C 2 X 0.88233 0.92139 9 C 2 Y 0.93843 0.98857 10 C 2 Z 0.99461 0.99335 11 C 3 S 1.99297 1.98718 12 C 3 S 1.16042 1.03902 13 C 3 X 0.84488 0.90144 14 C 3 Y 0.99999 1.02498 15 C 3 Z 1.01377 1.01400 16 C 4 S 1.99297 1.98718 17 C 4 S 1.16042 1.03902 18 C 4 X 0.84488 0.90144 19 C 4 Y 0.99999 1.02498 20 C 4 Z 1.01377 1.01400 21 C 5 S 1.99285 1.98693 22 C 5 S 1.14547 1.02855 23 C 5 X 0.90060 0.94667 24 C 5 Y 0.98616 1.02197 25 C 5 Z 1.00893 1.00945 26 C 6 S 1.99285 1.98693 27 C 6 S 1.14547 1.02855 28 C 6 X 0.90060 0.94667 29 C 6 Y 0.98616 1.02197 30 C 6 Z 1.00893 1.00945 31 H 7 S 0.87137 0.91964 32 H 8 S 0.87137 0.91964 33 H 9 S 0.82925 0.87364 34 H 10 S 0.82925 0.87364 35 C 11 S 1.99287 1.98680 36 C 11 S 1.13805 1.02351 37 C 11 X 0.82188 0.88065 38 C 11 Y 1.02473 1.05060 39 C 11 Z 1.05707 1.05483 40 C 12 S 1.99287 1.98680 41 C 12 S 1.13805 1.02351 42 C 12 X 0.82188 0.88065 43 C 12 Y 1.02473 1.05060 44 C 12 Z 1.05707 1.05483 45 H 13 S 0.89225 0.93539 46 H 14 S 0.89225 0.93539 47 C 15 S 1.99302 1.98730 48 C 15 S 1.16138 1.02887 49 C 15 X 0.99912 1.03509 50 C 15 Y 1.00729 1.04024 51 C 15 Z 0.92562 0.92837 52 C 16 S 1.99302 1.98730 53 C 16 S 1.16138 1.02887 54 C 16 X 0.99912 1.03509 55 C 16 Y 1.00729 1.04024 56 C 16 Z 0.92562 0.92837 57 H 17 S 0.90869 0.94488 58 H 18 S 0.90869 0.94488 59 H 19 S 0.87430 0.91680 60 H 20 S 0.87430 0.91680 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7587928 2 -0.0142113 4.7587928 3 0.4710636 -0.0304138 4.7709708 4 -0.0304138 0.4710636 -0.0125898 4.7709708 5 -0.0227285 0.5199952 0.4906307 -0.0320735 4.7701850 6 0.5199952 -0.0227285 -0.0320735 0.4906307 -0.0157331 7 -0.0246523 0.0013783 0.3957058 0.0000361 -0.0248897 8 0.0013783 -0.0246523 0.0000361 0.3957058 0.0013669 9 0.0007114 -0.0195287 -0.0173133 0.0008966 0.3724231 10 -0.0195287 0.0007114 0.0008966 -0.0173133 0.0002273 11 0.0001115 0.3670617 0.0005363 -0.0211522 -0.0213007 12 0.3670617 0.0001115 -0.0211522 0.0005363 0.0004166 13 -0.0000033 -0.0264744 -0.0000156 -0.0047517 0.0010167 14 -0.0264744 -0.0000033 -0.0047517 -0.0000156 0.0000583 15 -0.0000022 -0.0219616 0.0000390 0.0004411 -0.0045614 16 -0.0219616 -0.0000022 0.0004411 0.0000390 -0.0000020 17 -0.0000010 -0.0032098 0.0000075 -0.0000035 -0.0010663 18 -0.0032098 -0.0000010 -0.0000035 0.0000075 0.0000002 19 0.0000000 0.0011516 -0.0000004 -0.0000013 0.0000507 20 0.0011516 0.0000000 -0.0000013 -0.0000004 0.0000000 6 7 8 9 10 6 4.7701850 7 0.0013669 0.5298269 8 -0.0248897 0.0000020 0.5298269 9 0.0002273 -0.0038649 -0.0000292 0.4993641 10 0.3724231 -0.0000292 -0.0038649 -0.0000045 0.4993641 11 0.0004166 -0.0000152 -0.0041566 -0.0011202 0.0000089 12 -0.0213007 -0.0041566 -0.0000152 0.0000089 -0.0011202 13 0.0000583 0.0000004 0.0006131 -0.0000083 -0.0000053 14 0.0010167 0.0006131 0.0000004 -0.0000053 -0.0000083 15 -0.0000020 0.0000004 0.0000458 -0.0015140 -0.0000001 16 -0.0045614 0.0000458 0.0000004 -0.0000001 -0.0015140 17 0.0000002 0.0000025 0.0000013 -0.0010391 0.0000000 18 -0.0010663 0.0000013 0.0000025 0.0000000 -0.0010391 19 0.0000000 0.0000000 -0.0000034 0.0000481 0.0000000 20 0.0000507 -0.0000034 0.0000000 0.0000000 0.0000481 11 12 13 14 15 11 4.7877282 12 -0.0000003 4.7877282 13 0.3952161 0.0000000 0.5578599 14 0.0000000 0.3952161 0.0000000 0.5578599 15 0.5786965 0.0000000 -0.0280713 0.0000000 4.7818449 16 0.0000000 0.5786965 0.0000000 -0.0280713 0.0000000 17 -0.0251795 0.0000000 0.0020267 0.0000000 0.3910386 18 0.0000000 -0.0251795 0.0000000 0.0020267 0.0000000 19 -0.0222535 0.0000000 -0.0052095 0.0000000 0.3904464 20 0.0000000 -0.0222535 0.0000000 -0.0052095 0.0000000 16 17 18 19 20 16 4.7818449 17 0.0000000 0.5674483 18 0.3910386 0.0000000 0.5674483 19 0.0000000 -0.0213407 0.0000000 0.5314096 20 0.3904464 0.0000000 -0.0213407 0.0000000 0.5314096 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.957079 5.933186 1 C 5.957079 0.042921 5.933186 0.066814 2 C 5.957079 5.933186 2 C 5.957079 0.042921 5.933186 0.066814 3 C 6.012013 5.966612 3 C 6.012013 -0.012013 5.966612 0.033388 4 C 6.012013 5.966612 4 C 6.012013 -0.012013 5.966612 0.033388 5 C 6.034015 5.993578 5 C 6.034015 -0.034015 5.993578 0.006422 6 C 6.034015 5.993578 6 C 6.034015 -0.034015 5.993578 0.006422 7 H 0.871368 0.919644 7 H 0.871368 0.128632 0.919644 0.080356 8 H 0.871368 0.919644 8 H 0.871368 0.128632 0.919644 0.080356 9 H 0.829252 0.873637 9 H 0.829252 0.170748 0.873637 0.126363 10 H 0.829252 0.873637 10 H 0.829252 0.170748 0.873637 0.126363 11 C 6.034598 5.996388 11 C 6.034598 -0.034598 5.996388 0.003612 12 C 6.034598 5.996388 12 C 6.034598 -0.034598 5.996388 0.003612 13 H 0.892252 0.935387 13 H 0.892252 0.107748 0.935387 0.064613 14 H 0.892252 0.935387 14 H 0.892252 0.107748 0.935387 0.064613 15 C 6.086440 6.019882 15 C 6.086440 -0.086440 6.019882 -0.019882 16 C 6.086440 6.019882 16 C 6.086440 -0.086440 6.019882 -0.019882 17 H 0.908685 0.944881 17 H 0.908685 0.091315 0.944881 0.055119 18 H 0.908685 0.944881 18 H 0.908685 0.091315 0.944881 0.055119 19 H 0.874298 0.916805 19 H 0.874298 0.125702 0.916805 0.083195 20 H 0.874298 0.916805 20 H 0.874298 0.125702 0.916805 0.083195 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.134 1 3 1.396 1.291 1 6 1.395 1.445 1 12 1.496 0.923 2 4 1.396 1.291 2 5 1.395 1.445 2 11 1.496 0.923 3 4 2.755 0.125 3 5 1.382 1.382 3 7 1.083 0.958 4 6 1.382 1.382 4 8 1.083 0.958 5 6 2.767 0.123 5 9 1.081 0.876 6 10 1.081 0.876 11 13 1.084 0.954 11 15 1.314 1.778 12 14 1.084 0.954 12 16 1.314 1.778 15 17 1.080 0.969 15 19 1.081 0.950 16 18 1.080 0.969 16 20 1.081 0.950 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.953 3.933 0.020 2 C 3.953 3.933 0.020 3 C 3.931 3.905 0.025 4 C 3.931 3.905 0.025 5 C 3.962 3.953 0.009 6 C 3.962 3.953 0.009 7 H 0.983 0.983 0.000 8 H 0.983 0.983 0.000 9 H 0.971 0.960 0.011 10 H 0.971 0.960 0.011 11 C 3.935 3.785 0.150 12 C 3.935 3.785 0.150 13 H 0.988 0.987 0.001 14 H 0.988 0.987 0.001 15 C 3.958 3.788 0.170 16 C 3.958 3.788 0.170 17 H 0.992 0.990 0.001 18 H 0.992 0.990 0.001 19 H 0.984 0.984 0.000 20 H 0.984 0.984 0.000 MEMORY IN SPIND I10, I20, I30, I40 = 5182752 5184582 5186412 5188242 LAST = 5188262 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- ---------------------- SPIN DENSITY INTEGRALS ATOM 1 ---------------------- 1 2 3 4 5 1 C 1 S 37.735039 2 C 1 S 1.324129 0.046464 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.001776 0.000062 0.000000 0.000000 0.000000 8 C 2 X -0.004936 -0.000173 0.000000 0.000000 0.000000 9 C 2 Y 0.000803 0.000028 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.222541 0.007809 0.000000 0.000000 0.000000 13 C 3 X -0.239578 -0.008407 0.000000 0.000000 0.000000 14 C 3 Y -0.280857 -0.009855 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.009689 0.000340 0.000000 0.000000 0.000000 18 C 4 X -0.018180 -0.000638 0.000000 0.000000 0.000000 19 C 4 Y 0.014650 0.000514 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.009425 0.000331 0.000000 0.000000 0.000000 23 C 5 X -0.021355 -0.000749 0.000000 0.000000 0.000000 24 C 5 Y -0.007932 -0.000278 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.222931 0.007823 0.000000 0.000000 0.000000 28 C 6 X -0.136706 -0.004797 0.000000 0.000000 0.000000 29 C 6 Y 0.343605 0.012057 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.032133 0.001128 0.000000 0.000000 0.000000 32 H 8 S 0.000501 0.000018 0.000000 0.000000 0.000000 33 H 9 S 0.000498 0.000017 0.000000 0.000000 0.000000 34 H 10 S 0.031504 0.001105 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000002 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.173415 0.006085 0.000000 0.000000 0.000000 42 C 12 X 0.284489 0.009983 0.000000 0.000000 0.000000 43 C 12 Y -0.056990 -0.002000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.029404 0.001032 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.006571 0.000231 0.000000 0.000000 0.000000 54 C 16 X 0.016035 0.000563 0.000000 0.000000 0.000000 55 C 16 Y 0.003818 0.000134 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.004308 0.000151 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000330 0.000012 0.000000 0.000000 0.000000 6 7 8 9 10 6 C 2 S 0.000000 7 C 2 S 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000001 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000010 -0.000029 0.000005 0.000000 13 C 3 X 0.000000 -0.000011 0.000031 -0.000005 0.000000 14 C 3 Y 0.000000 -0.000013 0.000037 -0.000006 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 -0.000001 0.000000 0.000000 18 C 4 X 0.000000 -0.000001 0.000002 0.000000 0.000000 19 C 4 Y 0.000000 0.000001 -0.000002 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 -0.000001 0.000000 0.000000 23 C 5 X 0.000000 -0.000001 0.000003 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000001 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000010 -0.000029 0.000005 0.000000 28 C 6 X 0.000000 -0.000006 0.000018 -0.000003 0.000000 29 C 6 Y 0.000000 0.000016 -0.000045 0.000007 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000002 -0.000004 0.000001 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000001 -0.000004 0.000001 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000008 -0.000023 0.000004 0.000000 42 C 12 X 0.000000 0.000013 -0.000037 0.000006 0.000000 43 C 12 Y 0.000000 -0.000003 0.000007 -0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000001 -0.000004 0.000001 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000001 0.000000 0.000000 54 C 16 X 0.000000 0.000001 -0.000002 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000001 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 3 S 0.000000 12 C 3 S 0.000000 0.001312 13 C 3 X 0.000000 -0.001413 0.001521 14 C 3 Y 0.000000 -0.001656 0.001783 0.002090 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000057 -0.000062 -0.000072 0.000000 18 C 4 X 0.000000 -0.000107 0.000115 0.000135 0.000000 19 C 4 Y 0.000000 0.000086 -0.000093 -0.000109 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000056 -0.000060 -0.000070 0.000000 23 C 5 X 0.000000 -0.000126 0.000136 0.000159 0.000000 24 C 5 Y 0.000000 -0.000047 0.000050 0.000059 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.001315 -0.001415 -0.001659 0.000000 28 C 6 X 0.000000 -0.000806 0.000868 0.001017 0.000000 29 C 6 Y 0.000000 0.002026 -0.002182 -0.002557 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000190 -0.000204 -0.000239 0.000000 32 H 8 S 0.000000 0.000003 -0.000003 -0.000004 0.000000 33 H 9 S 0.000000 0.000003 -0.000003 -0.000004 0.000000 34 H 10 S 0.000000 0.000186 -0.000200 -0.000234 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.001023 -0.001101 -0.001291 0.000000 42 C 12 X 0.000000 0.001678 -0.001806 -0.002117 0.000000 43 C 12 Y 0.000000 -0.000336 0.000362 0.000424 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000173 -0.000187 -0.000219 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000039 -0.000042 -0.000049 0.000000 54 C 16 X 0.000000 0.000095 -0.000102 -0.000119 0.000000 55 C 16 Y 0.000000 0.000023 -0.000024 -0.000028 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000025 -0.000027 -0.000032 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000002 -0.000002 -0.000002 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000002 18 C 4 X 0.000000 -0.000005 0.000009 19 C 4 Y 0.000000 0.000004 -0.000007 0.000006 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000002 -0.000005 0.000004 0.000000 23 C 5 X 0.000000 -0.000005 0.000010 -0.000008 0.000000 24 C 5 Y 0.000000 -0.000002 0.000004 -0.000003 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000057 -0.000107 0.000087 0.000000 28 C 6 X 0.000000 -0.000035 0.000066 -0.000053 0.000000 29 C 6 Y 0.000000 0.000088 -0.000166 0.000133 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000008 -0.000015 0.000012 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000008 -0.000015 0.000012 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000045 -0.000084 0.000067 0.000000 42 C 12 X 0.000000 0.000073 -0.000137 0.000110 0.000000 43 C 12 Y 0.000000 -0.000015 0.000027 -0.000022 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000008 -0.000014 0.000011 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000002 -0.000003 0.000003 0.000000 54 C 16 X 0.000000 0.000004 -0.000008 0.000006 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000001 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000001 -0.000002 0.000002 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 0.000000 22 C 5 S 0.000000 0.000002 23 C 5 X 0.000000 -0.000005 0.000012 24 C 5 Y 0.000000 -0.000002 0.000004 0.000002 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000056 -0.000126 -0.000047 0.000000 28 C 6 X 0.000000 -0.000034 0.000077 0.000029 0.000000 29 C 6 Y 0.000000 0.000086 -0.000194 -0.000072 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000008 -0.000018 -0.000007 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000008 -0.000018 -0.000007 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000043 -0.000098 -0.000036 0.000000 42 C 12 X 0.000000 0.000071 -0.000161 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0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.001317 28 C 6 X 0.000000 -0.000808 0.000495 29 C 6 Y 0.000000 0.002030 -0.001245 0.003129 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000190 -0.000116 0.000293 0.000000 32 H 8 S 0.000000 0.000003 -0.000002 0.000005 0.000000 33 H 9 S 0.000000 0.000003 -0.000002 0.000005 0.000000 34 H 10 S 0.000000 0.000186 -0.000114 0.000287 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.001025 -0.000628 0.001579 0.000000 42 C 12 X 0.000000 0.001681 -0.001031 0.002590 0.000000 43 C 12 Y 0.000000 -0.000337 0.000206 -0.000519 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000174 -0.000107 0.000268 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000039 -0.000024 0.000060 0.000000 54 C 16 X 0.000000 0.000095 -0.000058 0.000146 0.000000 55 C 16 Y 0.000000 0.000023 -0.000014 0.000035 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000025 -0.000016 0.000039 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000002 -0.000001 0.000003 0.000000 31 32 33 34 35 31 H 7 S 0.000027 32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000027 0.000000 0.000000 0.000026 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000148 0.000002 0.000002 0.000145 0.000000 42 C 12 X 0.000242 0.000004 0.000004 0.000238 0.000000 43 C 12 Y -0.000049 -0.000001 -0.000001 -0.000048 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000025 0.000000 0.000000 0.000025 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000006 0.000000 0.000000 0.000005 0.000000 54 C 16 X 0.000014 0.000000 0.000000 0.000013 0.000000 55 C 16 Y 0.000003 0.000000 0.000000 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000004 0.000000 0.000000 0.000004 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 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0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000010 0.000029 -0.000005 0.000000 18 C 4 X 0.000000 0.000011 0.000031 -0.000005 0.000000 19 C 4 Y 0.000000 0.000013 0.000037 -0.000006 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000010 0.000029 -0.000005 0.000000 23 C 5 X 0.000000 0.000006 0.000018 -0.000003 0.000000 24 C 5 Y 0.000000 -0.000016 -0.000045 0.000007 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000001 0.000000 0.000000 28 C 6 X 0.000000 0.000001 0.000003 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000001 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000002 0.000004 -0.000001 0.000000 33 H 9 S 0.000000 0.000001 0.000004 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0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.173415 0.006085 0.000000 0.000000 0.000000 37 C 11 X -0.284489 -0.009983 0.000000 0.000000 0.000000 38 C 11 Y 0.056990 0.002000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000002 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.029404 0.001032 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.006571 0.000231 0.000000 0.000000 0.000000 49 C 15 X -0.016035 -0.000563 0.000000 0.000000 0.000000 50 C 15 Y -0.003818 -0.000134 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 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0.000200 0.000234 0.000000 34 H 10 S 0.000000 0.000003 0.000003 0.000004 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.001023 0.001101 0.001291 0.000000 37 C 11 X 0.000000 -0.001678 -0.001806 -0.002117 0.000000 38 C 11 Y 0.000000 0.000336 0.000362 0.000424 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000173 0.000187 0.000219 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000039 0.000042 0.000049 0.000000 49 C 15 X 0.000000 -0.000095 -0.000102 -0.000119 0.000000 50 C 15 Y 0.000000 -0.000023 -0.000024 -0.000028 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000025 0.000027 0.000032 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000002 0.000002 0.000002 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 0.000000 22 C 5 S 0.000000 0.001317 23 C 5 X 0.000000 0.000808 0.000495 24 C 5 Y 0.000000 -0.002030 -0.001245 0.003129 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000056 0.000034 -0.000086 0.000000 28 C 6 X 0.000000 0.000126 0.000077 -0.000194 0.000000 29 C 6 Y 0.000000 0.000047 0.000029 -0.000072 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000003 0.000002 -0.000005 0.000000 32 H 8 S 0.000000 0.000190 0.000116 -0.000293 0.000000 33 H 9 S 0.000000 0.000186 0.000114 -0.000287 0.000000 34 H 10 S 0.000000 0.000003 0.000002 -0.000005 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.001025 0.000628 -0.001579 0.000000 37 C 11 X 0.000000 -0.001681 -0.001031 0.002590 0.000000 38 C 11 Y 0.000000 0.000337 0.000206 -0.000519 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000174 0.000107 -0.000268 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000039 0.000024 -0.000060 0.000000 49 C 15 X 0.000000 -0.000095 -0.000058 0.000146 0.000000 50 C 15 Y 0.000000 -0.000023 -0.000014 0.000035 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000025 0.000016 -0.000039 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000002 0.000001 -0.000003 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.000002 28 C 6 X 0.000000 0.000005 0.000012 29 C 6 Y 0.000000 0.000002 0.000004 0.000002 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000008 0.000018 0.000007 0.000000 33 H 9 S 0.000000 0.000008 0.000018 0.000007 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000043 0.000098 0.000036 0.000000 37 C 11 X 0.000000 -0.000071 -0.000161 -0.000060 0.000000 38 C 11 Y 0.000000 0.000014 0.000032 0.000012 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000007 0.000017 0.000006 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000002 0.000004 0.000001 0.000000 49 C 15 X 0.000000 -0.000004 -0.000009 -0.000003 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 -0.000001 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000001 0.000002 0.000001 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.000027 33 H 9 S 0.000000 0.000027 0.000026 34 H 10 S 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000002 0.000148 0.000145 0.000002 0.000000 37 C 11 X -0.000004 -0.000242 -0.000238 -0.000004 0.000000 38 C 11 Y 0.000001 0.000049 0.000048 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000025 0.000025 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000006 0.000005 0.000000 0.000000 49 C 15 X 0.000000 -0.000014 -0.000013 0.000000 0.000000 50 C 15 Y 0.000000 -0.000003 -0.000003 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000004 0.000004 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000797 37 C 11 X -0.001307 0.002145 38 C 11 Y 0.000262 -0.000430 0.000086 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000135 -0.000222 0.000044 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000030 -0.000050 0.000010 0.000000 0.000000 49 C 15 X -0.000074 0.000121 -0.000024 0.000000 0.000000 50 C 15 Y -0.000018 0.000029 -0.000006 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 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0.000001 -0.000002 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 ---------------------- SPIN DENSITY INTEGRALS ATOM 3 ---------------------- 1 2 3 4 5 1 C 1 S 0.000000 2 C 1 S 0.000000 0.001312 3 C 1 X 0.000000 0.001413 0.001521 4 C 1 Y 0.000000 0.001656 0.001783 0.002090 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000057 0.000062 0.000072 0.000000 8 C 2 X 0.000000 -0.000107 -0.000115 -0.000135 0.000000 9 C 2 Y 0.000000 0.000086 0.000093 0.000109 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.222541 0.239578 0.280857 0.000000 12 C 3 S 0.000000 0.007809 0.008407 0.009855 0.000000 13 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000014 0.000015 0.000018 0.000000 18 C 4 X 0.000000 -0.000014 -0.000015 -0.000017 0.000000 19 C 4 Y 0.000000 0.000036 0.000039 0.000046 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.001358 0.001462 0.001714 0.000000 23 C 5 X 0.000000 -0.002225 -0.002395 -0.002808 0.000000 24 C 5 Y 0.000000 0.000357 0.000384 0.000450 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000063 0.000067 0.000079 0.000000 28 C 6 X 0.000000 0.000024 0.000026 0.000031 0.000000 29 C 6 Y 0.000000 0.000148 0.000159 0.000186 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.002204 0.002373 0.002782 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000001 0.000000 33 H 9 S 0.000000 0.000197 0.000212 0.000249 0.000000 34 H 10 S 0.000000 0.000003 0.000003 0.000004 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 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0.025017 0.000878 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.373716 0.013114 0.000000 0.000000 0.000000 32 H 8 S 0.000071 0.000002 0.000000 0.000000 0.000000 33 H 9 S 0.033414 0.001172 0.000000 0.000000 0.000000 34 H 10 S 0.000526 0.000018 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000010 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000034 -0.000001 0.000000 0.000000 0.000000 38 C 11 Y 0.000018 0.000001 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.007110 0.000249 0.000000 0.000000 0.000000 42 C 12 X 0.016834 0.000591 0.000000 0.000000 0.000000 43 C 12 Y 0.005450 0.000191 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000002 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.007918 0.000278 0.000000 0.000000 0.000000 47 C 15 S 0.000000 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5 X 0.000000 -0.000024 0.000040 -0.000006 0.000000 24 C 5 Y 0.000000 -0.000030 0.000049 -0.000008 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.230331 -0.377230 0.060486 0.000000 27 C 6 S 0.000000 0.008082 -0.013237 0.002122 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000003 -0.000005 0.000001 0.000000 32 H 8 S 0.000000 0.000202 -0.000330 0.000053 0.000000 33 H 9 S 0.000000 0.000000 -0.000001 0.000000 0.000000 34 H 10 S 0.000000 0.002289 -0.003748 0.000601 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000036 -0.000059 0.000009 0.000000 42 C 12 X 0.000000 0.000071 -0.000116 0.000019 0.000000 43 C 12 Y 0.000000 -0.000057 0.000093 -0.000015 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000002 -0.000004 0.000001 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000004 -0.000006 0.000001 0.000000 54 C 16 X 0.000000 0.000011 -0.000019 0.000003 0.000000 55 C 16 Y 0.000000 -0.000003 0.000004 -0.000001 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000026 -0.000043 0.000007 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 0.000000 22 C 5 S 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000001 0.000001 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.002274 -0.003980 -0.004854 0.000000 27 C 6 S 0.000000 0.000080 -0.000140 -0.000170 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000002 -0.000003 -0.000004 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000023 -0.000040 -0.000048 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 -0.000001 -0.000001 0.000000 42 C 12 X 0.000000 0.000001 -0.000001 -0.000001 0.000000 43 C 12 Y 0.000000 -0.000001 0.000001 0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 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0.000206 0.000000 0.000000 0.000000 42 C 12 X 0.011630 0.000408 0.000000 0.000000 0.000000 43 C 12 Y -0.009328 -0.000327 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000031 0.000001 0.000000 0.000000 0.000000 46 H 14 S 0.000379 0.000013 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000627 0.000022 0.000000 0.000000 0.000000 54 C 16 X 0.001852 0.000065 0.000000 0.000000 0.000000 55 C 16 Y -0.000447 -0.000016 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.004252 0.000149 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000018 0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.000029 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000005 0.000328 0.000001 0.003726 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000005 0.000000 0.000058 0.000000 42 C 12 X 0.000000 0.000010 0.000000 0.000116 0.000000 43 C 12 Y 0.000000 -0.000008 0.000000 -0.000093 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000004 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 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0.000001 42 C 12 X 0.000002 0.000004 43 C 12 Y -0.000001 -0.000003 0.000002 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000001 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000001 0.000001 -0.000001 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.002738 -0.004767 0.003381 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000010 -0.000018 0.000012 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000002 -0.000004 0.000003 0.000000 42 C 12 X 0.000000 0.000005 -0.000008 0.000006 0.000000 43 C 12 Y 0.000000 0.000004 -0.000007 0.000005 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 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0.000000 31 H 7 S 0.000000 0.000012 0.000000 0.000041 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.394694 32 H 8 S 0.000000 0.000000 33 H 9 S 0.001449 0.000000 0.000005 34 H 10 S 0.000001 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000342 0.000000 0.000001 0.000000 0.000000 42 C 12 X 0.000682 0.000000 0.000003 0.000000 0.000000 43 C 12 Y 0.000609 0.000000 0.000002 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.001862 0.000000 0.000007 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000001 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000001 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 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0.000005 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000011 0.000025 -0.000028 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 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21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000001 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000018 -0.000010 -0.000038 0.000000 28 C 6 X 0.000000 0.000032 -0.000017 -0.000066 0.000000 29 C 6 Y 0.000000 -0.000023 0.000012 0.000047 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.002642 -0.001401 -0.005490 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000010 -0.000005 -0.000020 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000002 -0.000001 -0.000005 0.000000 37 C 11 X 0.000000 -0.000005 0.000002 0.000009 0.000000 38 C 11 Y 0.000000 -0.000004 0.000002 0.000008 0.000000 39 C 11 Z 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0.015285 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000001 0.000001 -0.000002 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 -0.000005 -0.000003 0.000008 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000331 0.000199 -0.000539 0.000000 28 C 6 X 0.000000 0.000576 0.000347 -0.000938 0.000000 29 C 6 Y 0.000000 -0.000409 -0.000246 0.000665 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.047717 0.028751 -0.077672 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000175 0.000106 -0.000285 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000041 0.000025 -0.000067 0.000000 37 C 11 X 0.000000 -0.000082 -0.000050 0.000134 0.000000 38 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0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.394694 33 H 9 S 0.000000 0.000001 0.000000 34 H 10 S 0.000000 0.001449 0.000000 0.000005 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000342 0.000000 0.000001 0.000000 37 C 11 X 0.000000 -0.000682 0.000000 -0.000003 0.000000 38 C 11 Y 0.000000 -0.000609 0.000000 -0.000002 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.001862 0.000000 0.000007 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 -0.000001 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X -0.000001 0.000001 38 C 11 Y -0.000001 0.000001 0.000001 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 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16 X 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 ---------------------- SPIN DENSITY INTEGRALS ATOM 9 ---------------------- 1 2 3 4 5 1 C 1 S 0.000000 2 C 1 S 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 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0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000018 0.000003 0.000039 0.000000 13 C 3 X 0.000000 0.000037 0.000006 0.000079 0.000000 14 C 3 Y 0.000000 0.000011 0.000002 0.000025 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000001 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000312 0.000048 0.000670 0.000000 23 C 5 X 0.000000 0.000335 0.000051 0.000720 0.000000 24 C 5 Y 0.000000 0.000426 0.000065 0.000914 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000020 18 C 4 X 0.000000 -0.000040 0.000081 19 C 4 Y 0.000000 -0.000012 0.000025 0.000008 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000337 -0.000686 -0.000213 0.000000 28 C 6 X 0.000000 -0.000362 0.000737 0.000229 0.000000 29 C 6 Y 0.000000 -0.000460 0.000936 0.000290 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000010 -0.000021 -0.000006 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.002781 -0.005658 -0.001756 0.000000 35 C 11 S 0.000000 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Y 0.000000 -0.000002 0.000000 -0.000556 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000008 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000001 0.000000 0.000224 0.000000 54 C 16 X 0.000000 0.000002 0.000000 0.000513 0.000000 55 C 16 Y 0.000000 -0.000001 0.000000 -0.000350 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000011 0.000000 0.002950 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000008 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000002 0.000002 -0.000004 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.000000 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000002 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 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S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000007 -0.000016 -0.000005 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000007 -0.000016 -0.000005 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000001 -0.000002 0.000001 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.005879 -0.011630 0.009328 0.000000 41 C 12 S 0.000000 0.000206 -0.000408 0.000327 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000058 -0.000115 0.000092 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000042 -0.000084 0.000067 0.000000 54 C 16 X 0.000000 0.000052 -0.000104 0.000083 0.000000 55 C 16 Y 0.000000 0.000047 -0.000093 0.000075 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000006 -0.000011 0.000009 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000006 -0.000011 0.000009 0.000000 31 32 33 34 35 31 H 7 S 0.000001 32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000001 0.000000 0.000000 0.000001 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.006797 0.000001 0.000001 0.004996 0.000000 41 C 12 S 0.000239 0.000000 0.000000 0.000175 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000067 0.000000 0.000000 0.000049 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000049 0.000000 0.000000 0.000036 0.000000 54 C 16 X 0.000061 0.000000 0.000000 0.000045 0.000000 55 C 16 Y 0.000054 0.000000 0.000000 0.000040 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000006 0.000000 0.000000 0.000005 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000007 0.000000 0.000000 0.000005 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 37.735039 41 C 12 S 0.000000 0.000000 0.000000 0.000000 1.324129 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.372057 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.271707 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.336904 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.301616 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.035303 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.036860 41 42 43 44 45 41 C 12 S 0.046464 42 C 12 X 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.013056 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.009534 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.011822 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.010584 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.001239 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.001293 0.000000 0.000000 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.003668 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.002679 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.003322 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.002974 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000348 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000363 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.001956 54 C 16 X 0.000000 0.000000 0.002426 0.003008 55 C 16 Y 0.000000 0.000000 0.002172 0.002693 0.002411 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000254 0.000315 0.000282 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000265 0.000329 0.000295 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000033 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000034 0.000000 0.000036 ---------------------- SPIN DENSITY INTEGRALS ATOM 13 ---------------------- 1 2 3 4 5 1 C 1 S 0.000000 2 C 1 S 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000224 0.000000 0.000000 0.000001 0.000000 42 C 12 X -0.000086 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000379 0.000000 0.000000 0.000002 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.001862 0.000000 0.000000 0.000008 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000016 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000012 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000031 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0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000185 0.000515 0.000065 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000003 0.000009 0.000001 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 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54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000022 34 H 10 S 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000022 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000018 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000043 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000001 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000359 0.000000 0.000000 49 C 15 X 0.000000 0.000000 -0.000095 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000615 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.002950 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000053 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000023 37 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0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.002989 0.002436 0.005816 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000054 0.000044 0.000104 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 42 43 44 45 41 C 12 S 0.000000 42 C 12 X 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000023 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.000006 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000039 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000188 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000003 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.000000 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.005830 49 C 15 X 0.000000 0.000000 -0.001543 0.000408 50 C 15 Y 0.000000 0.000000 0.010005 -0.002648 0.017171 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.047967 -0.012694 0.082323 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000859 -0.000227 0.001475 60 H 20 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0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000001 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000001 -0.000003 -0.000002 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000001 -0.000003 -0.000002 0.000000 42 C 12 X 0.000000 -0.000001 0.000003 0.000002 0.000000 43 C 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0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 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0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 0.000000 22 C 5 S 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000001 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000002 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000008 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000025 37 C 11 X 0.000051 0.000103 38 C 11 Y 0.000014 0.000029 0.000008 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000013 0.000026 0.000007 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000384 0.000774 0.000216 0.000000 0.000000 49 C 15 X 0.000638 0.001286 0.000359 0.000000 0.000000 50 C 15 Y -0.000193 -0.000389 -0.000109 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000057 0.000114 0.000032 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.003163 0.006377 0.001782 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 42 43 44 45 41 C 12 S 0.000000 42 C 12 X 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000007 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000197 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000327 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.000099 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000029 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.001621 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.000000 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.005809 49 C 15 X 0.000000 0.000000 0.009652 0.016039 50 C 15 Y 0.000000 0.000000 -0.002924 -0.004859 0.001472 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000858 0.001425 -0.000432 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.047882 0.079565 -0.024102 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000127 58 H 18 S 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.007070 0.000000 0.394694 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 ---------------------- SPIN DENSITY INTEGRALS ATOM 20 ---------------------- 1 2 3 4 5 1 C 1 S 0.000000 2 C 1 S 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000001 -0.000003 0.000000 0.000000 54 C 16 X 0.000000 -0.000001 0.000004 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 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0.000000 0.000000 0.000858 -0.001425 0.000432 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.047882 -0.079565 0.024102 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000127 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.007070 0.000000 0.394694 1 C 6.0 -0.0144898 2 C 6.0 -0.0144898 3 C 6.0 -0.0193910 4 C 6.0 -0.0193910 5 C 6.0 -0.0434102 6 C 6.0 -0.0434102 7 H 1.0 -0.0041967 8 H 1.0 -0.0041967 9 H 1.0 0.0445235 10 H 1.0 0.0445235 11 C 6.0 -0.0882356 12 C 6.0 -0.0882356 13 H 1.0 0.0124469 14 H 1.0 0.0124469 15 C 6.0 0.1005807 16 C 6.0 0.1005807 17 H 1.0 -0.0133311 18 H 1.0 -0.0133311 19 H 1.0 -0.0054101 20 H 1.0 -0.0054101 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182752 IEMW = 5188242 IDENSA = 5188917 IDENSB = 5190747 LAST = 5192576 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.34 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 41.92 , TOTAL = 65.7 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 0.81%, TOTAL = 15.53% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 65.7 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 15.53% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 15:33:27 LT 19-MAR-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp4.out0000664000175000017500000006030012106006162021065 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 11:58:18 LT 24-FEB-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf mplevl=4 INPUT CARD> runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> INPUT CARD> 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 130.709321 4.251943 ( 0.154329) 1 S 2 23.808866 4.112294 ( 0.535328) 1 S 3 6.443608 1.281623 ( 0.444635) 2 L 4 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 2 L 5 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 2 L 6 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) H 3 S 7 3.425251 0.276934 ( 0.154329) 3 S 8 0.623914 0.267839 ( 0.535328) 3 S 9 0.168855 0.083474 ( 0.444635) H 4 S 10 3.425251 0.276934 ( 0.154329) 4 S 11 0.623914 0.267839 ( 0.535328) 4 S 12 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 4 TOTAL NUMBER OF BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 4 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =ZMT ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------- MP4 CONTROL INFORMATION ----------------------- NCORE = 1 CUTOFF = 1.00E-09 TYPE = MP4(SDQ) NWORD = 0 NUMBER OF CORE ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 69.39%, TOTAL = 277.53% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 267.55% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2464 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 249.99% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 301.99%, TOTAL = 265.21% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 7938 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.798153925 -74.798153925 0.585814625 0.000000000 2 1 0 -74.949987848 -0.151833923 0.180197674 0.000000000 3 2 0 -74.962690526 -0.012702678 0.060203035 0.000000000 4 3 0 -74.964083458 -0.001392933 0.020782027 0.000000000 5 4 0 -74.964285391 -0.000201932 0.007719362 0.000000000 6 0 0 -74.964320527 -0.000035136 0.005106733 0.000000000 7 1 0 -74.964328783 -0.000008256 0.000126896 0.000000000 8 2 0 -74.964328790 -0.000000007 0.000045747 0.000000000 9 3 0 -74.964328791 -0.000000001 0.000017697 0.000000000 10 4 0 -74.964328791 0.000000000 0.000007301 0.000000000 11 5 0 -74.964328791 0.000000000 0.000003237 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -74.9643287914 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521394 0.000000 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774268 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289063 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289063 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732625 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808915 7 H 3 S -0.775801 0.808915 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 152.85%, TOTAL = 224.04% -------------------------- ------------------------------------- RHF-MP4 ENERGY CALCULATION PROGRAM WRITTEN BY ALEX A. GRANOVSKY -------------------------- ------------------------------------- NCORE= 1 NOCC= 5 NAOS= 7 MEMORY REQUIREMENTS FOR MP4 INTEGRAL TRANSFORMATION MINIMUM= 10593 WORDS, USING 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 10796 WORDS, MAKING ONLY 1 INTEGRAL PASS STARTING MP4 INTEGRAL TRANSFORMATION... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 10796 WORDS. OPENING FILE DASORT WITH 9 LOGICAL RECORDS OF 16 WORDS DASORT WILL CONTAIN A MAXIMUM OF 9 PHYSICAL RECORDS OF LENGTH 64 WORDS PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH MP4 INTEGRAL TRANSFORMATION CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.47% EVALUATING CONTRIBUTION OF -Q- AND -G- MATRICES TO T(3)... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 407 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF -Q- AND -G- MATRICES CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.52% EVALUATING CONTRIBUTION OF NON-ACCD TERMS TO MP4 ENERGY... NUMBER OF MOS/PASS = 2 NUMBER OF PASSES = 1 MEMORY USED = 430 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF NON-ACCD TERMS CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.22% EVALUATING CONTRIBUTION OF ACCD TERMS TO MP4 ENERGY... MEMORY USED = 115 WORDS. ...DONE WITH CONTRIBUTION OF ACCD TERMS CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.37% CALCULATING AO INTEGRALS GATHERED IN TRIPLETS... -------------------- 2 ELECTRON INTEGRALS -------------------- TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... ...DONE WITH INTEGRALS IN TRIPLETS CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.27% EVALUATING CONTRIBUTION OF EXTERNAL EXCHANGE OPERATOR TO MP4 ENERGY... OPTIMAL PASS LENGTH .LE. 3 NUMBER OF PAIRS/PASS = 3 NUMBER OF PASSES = 1 MEMORY USED = 15582 WORDS. PASS # 1 TOOK 0.00 SECONDS. ...DONE WITH CONTRIBUTION OF EXTERNAL EXCHANGE OPERATOR CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.97% RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE E(RHF) = -74.9643287914 E(D,2) = -0.0379533037 E(MP2) = -75.0022820951 E(D,3) = -0.0105187937 E(D,2+3) = -0.0484720975 E(MP3) = -75.0128008888 E(S,4) = -0.0001125083 E(D,4) = -0.0033926678 E(D,2+3+4) = -0.0518647652 E(R+Q,4) = 0.0002924548 E(SDQ,4) = -0.0032127213 E(SDQ,2+3+4) = -0.0516848188 E(MP4-SDQ) = -75.0160136101 ..... DONE WITH MP4 ENERGY ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.89% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401714199 TWO ELECTRON ENERGY = 37.9888357200 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287914 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888357200 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570308169 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811881883 TOTAL KINETIC ENERGY = 74.5168593970 VIRIAL RATIO (V/T) = 2.0060049417 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8624990788 BARE H ENERGY= -121.8401714199 ELECTRONIC ENERGY = -83.8513352494 KINETIC ENERGY= 74.5168593970 N-N REPULSION= 8.8870069086 TOTAL ENERGY= -74.9643283408 SIGMA PART(1+2)= -76.0328764967 (K,V1,2)= 69.4593969449 -176.4390796761 30.9468062344 PI PART(1+2)= -7.8184587527 (K,V1,2)= 5.0574624520 -19.9179511408 7.0420299361 SIGMA SKELETON, ERROR= -67.1458695881 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001247 1.630155 1.056437 1.651376 2.000000 2 -0.000623 0.184923 0.471782 0.174312 0.000000 3 -0.000623 0.184923 0.471782 0.174312 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69743 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244427 2 0.2573860 0.6146364 3 0.2573860 -0.0416298 0.6146364 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.958 1 3 0.990 0.958 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.917 1.917 0.000 2 H 0.971 0.971 0.000 3 H 0.971 0.971 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673512 0.000000 1.673512 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.37% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.14% I/O STATISTICS: DATA READ TOTAL = 0.515 MB, DATA WRITTEN TOTAL = 0.614 MB 197289 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 11:58:18 LT 24-FEB-2007 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_ir.out0000664000175000017500000120357412106006162020445 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.2, build number 2068 * * Compiled on Friday, 21-09-2001, 00:37:32 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2001 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 1, Family 6, Model 8, Stepping 10 CPU Features : CMOV, MMX, SSE Data cache size : L1 16 KB, L2 128 KB Operating system successfully passed SSE support test. EXECUTION OF GAMESS BEGUN 13:39:02 LT 19-MAR-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.41 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 9.77%, TOTAL = 26.87% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 MXCPIT = 50 CPTOL =0.10E-04 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000367 -0.000973 0.000158 0.000000 7 C 2 S 0.000367 0.024378 -0.038933 0.006332 0.000000 8 C 2 X 0.000973 0.038933 -0.057584 0.010886 0.000000 9 C 2 Y -0.000158 -0.006332 0.010886 0.007581 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009352 11 C 3 S 0.000001 0.037871 -0.040747 -0.047768 0.000000 12 C 3 S 0.037871 0.366643 -0.252672 -0.296207 0.000000 13 C 3 X 0.040747 0.252672 -0.013975 -0.267925 0.000000 14 C 3 Y 0.047768 0.296207 -0.267925 -0.099517 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214571 16 C 4 S 0.000000 0.001852 -0.003318 0.002673 0.000000 17 C 4 S 0.001852 0.061451 -0.070366 0.056705 0.000000 18 C 4 X 0.003318 0.070366 -0.063232 0.071701 0.000000 19 C 4 Y -0.002673 -0.056705 0.071701 -0.032037 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025743 21 C 5 S 0.000000 0.001804 -0.003902 -0.001449 0.000000 22 C 5 S 0.001804 0.060520 -0.083582 -0.031044 0.000000 23 C 5 X 0.003902 0.083582 -0.102089 -0.047318 0.000000 24 C 5 Y 0.001449 0.031044 -0.047318 0.007735 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025310 26 C 6 S 0.000001 0.037936 -0.023250 0.058438 0.000000 27 C 6 S 0.037936 0.367002 -0.144023 0.361995 0.000000 28 C 6 X 0.023250 0.144023 0.140652 0.186491 0.000000 29 C 6 Y -0.058438 -0.361995 0.186491 -0.253890 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214849 31 H 7 S 0.005586 0.099400 -0.031621 -0.123907 0.000000 32 H 8 S 0.000101 0.006823 -0.007498 0.008410 0.000000 33 H 9 S 0.000100 0.006794 -0.009725 -0.005602 0.000000 34 H 10 S 0.005480 0.098036 0.008982 0.126031 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000305 -0.000660 0.000116 0.000000 37 C 11 X 0.000000 0.000660 -0.001348 0.000254 0.000000 38 C 11 Y 0.000000 -0.000116 0.000254 0.000054 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000098 40 C 12 S 0.000000 0.029672 0.048520 -0.009720 0.000000 41 C 12 S 0.029672 0.318374 0.345735 -0.069259 0.000000 42 C 12 X -0.048520 -0.345735 -0.300864 0.096021 0.000000 43 C 12 Y 0.009720 0.069259 0.096021 0.159225 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178460 45 H 13 S 0.000000 0.000101 -0.000199 0.000080 0.000000 46 H 14 S 0.005125 0.093428 0.095021 -0.075172 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000009 -0.000024 -0.000001 0.000000 49 C 15 X 0.000000 0.000024 -0.000061 -0.000002 0.000000 50 C 15 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001278 0.002977 0.000709 0.000000 53 C 16 S 0.001278 0.049609 0.072725 0.017315 0.000000 54 C 16 X -0.002977 -0.072725 -0.096586 -0.027831 0.000000 55 C 16 Y -0.000709 -0.017315 -0.027831 0.013682 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020309 57 H 17 S 0.000000 0.000029 -0.000063 -0.000015 0.000000 58 H 18 S 0.000801 0.025998 0.031342 0.022671 0.000000 59 H 19 S 0.000000 0.000000 -0.000001 0.000000 0.000000 60 H 20 S 0.000067 0.005303 0.008884 0.000686 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001852 0.003318 -0.002673 0.000000 12 C 3 S 0.001852 0.061451 0.070366 -0.056705 0.000000 13 C 3 X -0.003318 -0.070366 -0.063232 0.071701 0.000000 14 C 3 Y 0.002673 0.056705 0.071701 -0.032037 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025743 16 C 4 S 0.000001 0.037871 0.040747 0.047768 0.000000 17 C 4 S 0.037871 0.366643 0.252672 0.296207 0.000000 18 C 4 X -0.040747 -0.252672 -0.013975 -0.267925 0.000000 19 C 4 Y -0.047768 -0.296207 -0.267925 -0.099517 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214571 21 C 5 S 0.000001 0.037936 0.023250 -0.058438 0.000000 22 C 5 S 0.037936 0.367002 0.144023 -0.361995 0.000000 23 C 5 X -0.023250 -0.144023 0.140652 0.186491 0.000000 24 C 5 Y 0.058438 0.361995 0.186491 -0.253890 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214849 26 C 6 S 0.000000 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-0.006975 0.000000 0.760032 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.10 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 71.53%, TOTAL = 38.24% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=AG 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.15 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 55.64%, TOTAL = 43.97% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3980 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4815 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1562 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1306 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4265 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4836 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3303 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1346 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1298 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1298 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352579 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.16 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.22 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 95.22%, TOTAL = 74.62% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -379.453243830 -379.453243830 0.186948683 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -379.771346107 -0.318102277 0.046485670 0.014664341 3 2 0 -379.777414094 -0.006067987 0.018370831 0.004639341 4 3 0 -379.777905648 -0.000491554 0.003688581 0.001729933 5 4 0 -379.777954161 -0.000048513 0.000466687 0.000206557 6 5 0 -379.777955010 -0.000000850 0.000261629 0.000083720 7 6 0 -379.777955100 -0.000000090 0.000023571 0.000008518 8 7 0 -379.777955102 -0.000000002 0.000007317 0.000002191 9 8 0 -379.777955102 0.000000000 0.000003184 0.000000901 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779551022 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0409 -11.0409 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701357 0.701441 -0.010100 0.010512 0.004797 2 C 1 S 0.025727 0.025653 0.003794 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0.033609 -0.128316 59 H 19 S 0.340030 -0.095735 0.080719 0.042801 -0.061007 60 H 20 S 0.340030 -0.095735 -0.080719 0.042801 0.061007 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.91 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 90.23%, TOTAL = 79.79% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.1596403467 TWO ELECTRON ENERGY = 580.2556837378 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -379.7779551022 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2556837378 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9595419687 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -756.5778567242 TOTAL KINETIC ENERGY = 376.7999016219 VIRIAL RATIO (V/T) = 2.0079035410 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6482756630 BARE H ENERGY= -1412.1596403467 ELECTRONIC ENERGY = -831.9039580049 KINETIC ENERGY= 376.7999016219 N-N REPULSION= 452.1260015068 TOTAL ENERGY= -379.7779564981 SIGMA PART(1+2)= -749.1929176973 (K,V1,2)= 364.3075180846 -1614.4646978233 500.9642620414 PI PART(1+2)= -82.7110403076 (K,V1,2)= 12.4923835374 -174.4948441454 79.2914203004 SIGMA SKELETON, ERROR= -297.0669161906 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182752 5184582 5186352 5186412 5188182 5188242 5190012 5190072 LAST = 5190672 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182752 5184582 5184792 5186622 5186682 5186702 5186782 5188612 5188672 5188692 LAST = 5190092 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000459 2 1.001156 1.001346 -0.000236 -0.000216 -0.000459 3 -0.000465 -0.000566 0.000014 0.000042 0.143592 4 -0.000465 -0.000566 0.000014 0.000042 0.143592 5 -0.000453 -0.000549 0.000007 0.000032 0.857369 6 -0.000453 -0.000549 0.000007 0.000032 0.857369 7 0.000001 0.000000 0.000000 0.000000 -0.000079 8 0.000001 0.000000 0.000000 0.000000 -0.000079 9 0.000000 0.000000 0.000000 0.000000 -0.000426 10 0.000000 0.000000 0.000000 0.000000 -0.000426 11 -0.000241 -0.000231 1.000411 1.000337 0.000002 12 -0.000241 -0.000231 1.000411 1.000337 0.000002 13 0.000001 0.000001 -0.000493 -0.000493 0.000000 14 0.000001 0.000001 -0.000493 -0.000493 0.000000 15 0.000001 0.000001 0.000299 0.000299 0.000002 16 0.000001 0.000001 0.000299 0.000299 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000611 -0.000449 -0.000500 0.000001 0.000001 2 -0.000611 -0.000449 -0.000500 0.000001 0.000001 3 0.077706 0.857329 0.923300 0.000000 0.000000 4 0.077706 0.857329 0.923300 0.000000 0.000000 5 0.923366 0.143555 0.077645 0.000003 0.000003 6 0.923366 0.143555 0.077645 0.000003 0.000003 7 -0.000051 -0.000403 -0.000442 0.000000 0.000000 8 -0.000051 -0.000403 -0.000442 0.000000 0.000000 9 -0.000470 -0.000058 -0.000026 0.000000 0.000000 10 -0.000470 -0.000058 -0.000026 0.000000 0.000000 11 0.000059 0.000025 0.000023 0.000293 0.000293 12 0.000059 0.000025 0.000023 0.000293 0.000293 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000678 1.000678 16 0.000002 0.000001 0.000000 1.000678 1.000678 17 0.000000 0.000000 0.000000 -0.000487 -0.000487 18 0.000000 0.000000 0.000000 -0.000487 -0.000487 19 0.000000 0.000000 0.000000 -0.000489 -0.000489 20 0.000000 0.000000 0.000000 -0.000489 -0.000489 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315797 0.257141 0.056096 0.101421 0.242656 2 0.315797 0.257141 0.056096 0.101421 0.242656 3 0.276934 0.062752 0.052671 0.414310 0.097517 4 0.276934 0.062752 0.052671 0.414310 0.097517 5 0.276511 0.071575 0.047682 0.357759 0.149141 6 0.276511 0.071575 0.047682 0.357759 0.149141 7 0.017232 0.005216 0.002952 0.062840 0.006611 8 0.017232 0.005216 0.002952 0.062840 0.006611 9 0.017337 0.007021 0.001395 0.052377 0.016526 10 0.017337 0.007021 0.001395 0.052377 0.016526 11 0.068342 0.327618 0.362761 0.005023 0.151177 12 0.068342 0.327618 0.362761 0.005023 0.151177 13 0.005454 0.034431 0.039856 0.000715 0.008097 14 0.005454 0.034431 0.039856 0.000715 0.008097 15 0.019706 0.199195 0.359959 0.003957 0.252495 16 0.019706 0.199195 0.359959 0.003957 0.252495 17 0.001748 0.019191 0.037612 0.001214 0.031641 18 0.001748 0.019191 0.037612 0.001214 0.031641 19 0.000939 0.015860 0.039016 0.000385 0.044138 20 0.000939 0.015860 0.039016 0.000385 0.044138 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200524 0.232306 0.085816 0.123500 0.092817 2 0.200524 0.232306 0.085816 0.123500 0.092817 3 0.136181 0.273091 0.040271 0.165073 0.143864 4 0.136181 0.273091 0.040271 0.165073 0.143864 5 0.160337 0.231541 0.043291 0.220793 0.099618 6 0.160337 0.231541 0.043291 0.220793 0.099618 7 0.002072 0.128382 0.008064 0.040467 0.066861 8 0.002072 0.128382 0.008064 0.040467 0.066861 9 0.057128 0.029474 0.011002 0.112491 0.033910 10 0.057128 0.029474 0.011002 0.112491 0.033910 11 0.171876 0.038606 0.255276 0.087467 0.193406 12 0.171876 0.038606 0.255276 0.087467 0.193406 13 0.032763 0.004281 0.125229 0.053996 0.077530 14 0.032763 0.004281 0.125229 0.053996 0.077530 15 0.145275 0.039501 0.246139 0.115495 0.175957 16 0.145275 0.039501 0.246139 0.115495 0.175957 17 0.049569 0.002313 0.114782 0.040885 0.114446 18 0.049569 0.002313 0.114782 0.040885 0.114446 19 0.044275 0.020506 0.070130 0.039832 0.001591 20 0.044275 0.020506 0.070130 0.039832 0.001591 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126382 0.106788 0.211505 0.007475 0.035959 2 0.126382 0.106788 0.211505 0.007475 0.035959 3 0.125783 0.217076 0.043952 0.026783 0.346932 4 0.125783 0.217076 0.043952 0.026783 0.346932 5 0.096061 0.184652 0.209334 0.064691 0.256140 6 0.096061 0.184652 0.209334 0.064691 0.256140 7 0.027741 0.162304 0.005653 0.000022 0.183720 8 0.027741 0.162304 0.005653 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0.000000 0.000000 0.000004 0.000000 0.000000 48 C 15 S 0.000000 0.000011 -0.000389 0.000000 -0.003398 49 C 15 X 0.000000 0.000021 0.000203 0.000000 -0.005256 50 C 15 Y 0.000000 0.000005 -0.000597 0.000000 -0.003958 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000004 0.000000 53 C 16 S 0.000011 0.000000 0.000000 -0.000389 0.000000 54 C 16 X 0.000021 0.000000 0.000000 0.000203 0.000000 55 C 16 Y 0.000005 0.000000 0.000000 -0.000597 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000002 0.000001 -0.000406 0.000000 0.000153 58 H 18 S 0.000001 0.000002 0.000000 -0.000406 0.000000 59 H 19 S 0.000000 -0.000002 -0.000011 0.000000 0.000184 60 H 20 S -0.000002 0.000000 0.000000 -0.000011 0.000000 36 37 38 39 40 36 C 11 S 0.798786 37 C 11 X 0.000000 0.599392 38 C 11 Y 0.000000 0.000000 0.622386 39 C 11 Z 0.000000 0.000000 0.000000 0.780467 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070863 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052473 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.135987 0.013248 0.250477 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006737 47 C 15 S -0.003380 -0.004921 -0.004347 0.000000 0.000000 48 C 15 S 0.042290 0.062195 0.060193 0.000000 0.000000 49 C 15 X 0.070798 0.016551 0.067988 0.000000 0.000000 50 C 15 Y 0.051536 0.063405 0.001485 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192250 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003398 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005256 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003958 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008369 -0.001721 -0.015182 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000153 59 H 19 S -0.010147 -0.014983 -0.000658 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000184 41 42 43 44 45 41 C 12 S 0.798786 42 C 12 X 0.000000 0.599392 43 C 12 Y 0.000000 0.000000 0.622386 44 C 12 Z 0.000000 0.000000 0.000000 0.780467 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607993 46 H 14 S 0.135987 0.013248 0.250477 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000202 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011724 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001652 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016270 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003380 -0.004921 -0.004347 0.000000 0.000000 53 C 16 S 0.042290 0.062195 0.060193 0.000000 0.000000 54 C 16 X 0.070798 0.016551 0.067988 0.000000 0.000000 55 C 16 Y 0.051536 0.063405 0.001485 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192250 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002153 58 H 18 S -0.008369 -0.001721 -0.015182 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005621 60 H 20 S -0.010147 -0.014983 -0.000658 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607993 47 C 15 S 0.000000 2.070646 48 C 15 S 0.000000 -0.051566 0.779682 49 C 15 X 0.000000 0.000000 0.000000 0.614118 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617832 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011724 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001652 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016270 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006886 0.137993 0.007322 0.253942 58 H 18 S 0.002153 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006921 0.140886 0.236121 0.024289 60 H 20 S -0.005621 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820178 52 C 16 S 0.000000 2.070646 53 C 16 S 0.000000 -0.051566 0.779682 54 C 16 X 0.000000 0.000000 0.000000 0.614118 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617832 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006886 0.137993 0.007322 0.253942 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006921 0.140886 0.236121 0.024289 56 57 58 59 60 56 C 16 Z 0.820178 57 H 17 S 0.000000 0.597477 58 H 18 S 0.000000 0.000000 0.597477 59 H 19 S 0.000000 -0.024504 0.000000 0.595508 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595508 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12316 1.02535 3 C 1 X 0.93643 0.98161 4 C 1 Y 0.95384 1.00634 5 C 1 Z 0.99112 0.99023 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12316 1.02535 8 C 2 X 0.93643 0.98161 9 C 2 Y 0.95384 1.00634 10 C 2 Z 0.99112 0.99023 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13325 1.02155 13 C 3 X 0.95924 1.01257 14 C 3 Y 0.97421 1.00954 15 C 3 Z 1.00300 1.00330 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13325 1.02155 18 C 4 X 0.95924 1.01257 19 C 4 Y 0.97421 1.00954 20 C 4 Z 1.00300 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13133 1.01937 23 C 5 X 0.96766 1.01449 24 C 5 Y 0.96973 1.01121 25 C 5 Z 1.00228 1.00265 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13133 1.01937 28 C 6 X 0.96766 1.01449 29 C 6 Y 0.96973 1.01121 30 C 6 Z 1.00228 1.00265 31 H 7 S 0.93886 0.97058 32 H 8 S 0.93886 0.97058 33 H 9 S 0.93663 0.96834 34 H 10 S 0.93663 0.96834 35 C 11 S 1.99289 1.98686 36 C 11 S 1.13886 1.02610 37 C 11 X 0.94416 0.99446 38 C 11 Y 0.98750 1.02272 39 C 11 Z 0.99361 0.99303 40 C 12 S 1.99289 1.98686 41 C 12 S 1.13886 1.02610 42 C 12 X 0.94416 0.99446 43 C 12 Y 0.98750 1.02272 44 C 12 Z 0.99361 0.99303 45 H 13 S 0.93922 0.97107 46 H 14 S 0.93922 0.97107 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98965 1.02933 50 C 15 Y 0.99105 1.02753 51 C 15 Z 1.01000 1.01078 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98965 1.02933 55 C 16 Y 0.99105 1.02753 56 C 16 Z 1.01000 1.01078 57 H 17 S 0.93770 0.96726 58 H 18 S 0.93770 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590050 2 -0.0104812 4.7590050 3 0.5032032 -0.0294752 4.7810571 4 -0.0294752 0.5032032 -0.0122144 4.7810571 5 -0.0292267 0.5020563 0.5156612 -0.0334143 4.7772345 6 0.5020563 -0.0292267 -0.0334143 0.5156612 -0.0115390 7 -0.0263673 0.0014148 0.3948866 0.0000421 -0.0263380 8 0.0014148 -0.0263673 0.0000421 0.3948866 0.0014375 9 0.0014145 -0.0254423 -0.0265075 0.0014413 0.3949926 10 -0.0254423 0.0014145 0.0014413 -0.0265075 0.0000340 11 0.0000153 0.4045085 0.0007960 -0.0296609 -0.0247387 12 0.4045085 0.0000153 -0.0296609 0.0007960 0.0008684 13 -0.0000008 -0.0264471 -0.0000180 -0.0040258 0.0010868 14 -0.0264471 -0.0000008 -0.0040258 -0.0000180 0.0000238 15 0.0000001 -0.0247070 0.0000135 0.0007154 -0.0037162 16 -0.0247070 0.0000001 0.0007154 0.0000135 -0.0000076 17 -0.0000003 -0.0036048 -0.0000084 0.0000139 -0.0006800 18 -0.0036048 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013575 0.0000001 -0.0000166 0.0000141 20 0.0013575 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7772345 7 0.0014375 0.6016620 8 -0.0263380 0.0000020 0.6016620 9 0.0000340 -0.0041727 -0.0000364 0.5992584 10 0.3949926 -0.0000364 -0.0041727 0.0000021 0.5992584 11 0.0008684 -0.0000150 -0.0042119 -0.0031566 -0.0000161 12 -0.0247387 -0.0042119 -0.0000150 -0.0000161 -0.0031566 13 0.0000238 0.0000004 0.0005221 0.0000205 -0.0000014 14 0.0010868 0.0005221 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007791 0.0000001 16 -0.0037162 0.0000373 0.0000001 0.0000001 -0.0007791 17 -0.0000005 0.0000023 0.0000008 -0.0004055 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004055 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669468 12 0.0000001 4.7669468 13 0.3929757 0.0000000 0.6079931 14 0.0000000 0.3929757 0.0000000 0.6079931 15 0.6034307 0.0000000 -0.0294449 0.0000000 4.7993235 16 0.0000000 0.6034307 0.0000000 -0.0294449 0.0000000 17 -0.0251188 0.0000000 0.0021531 0.0000000 0.3923709 18 0.0000000 -0.0251188 0.0000000 0.0021531 0.0000000 19 -0.0256040 0.0000000 -0.0056209 0.0000000 0.3943762 20 0.0000000 -0.0256040 0.0000000 -0.0056209 0.0000000 16 17 18 19 20 16 4.7993235 17 0.0000000 0.5974768 18 0.3923709 0.0000000 0.5974768 19 0.0000000 -0.0245045 0.0000000 0.5955078 20 0.3943762 0.0000000 -0.0245045 0.0000000 0.5955078 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997223 5.989834 1 C 5.997223 0.002777 5.989834 0.010166 2 C 5.997223 5.989834 2 C 5.997223 0.002777 5.989834 0.010166 3 C 6.062489 6.033746 3 C 6.062489 -0.062489 6.033746 -0.033746 4 C 6.062489 6.033746 4 C 6.062489 -0.062489 6.033746 -0.033746 5 C 6.063748 6.034457 5 C 6.063748 -0.063748 6.034457 -0.034457 6 C 6.063748 6.034457 6 C 6.063748 -0.063748 6.034457 -0.034457 7 H 0.938864 0.970585 7 H 0.938864 0.061136 0.970585 0.029415 8 H 0.938864 0.970585 8 H 0.938864 0.061136 0.970585 0.029415 9 H 0.936635 0.968336 9 H 0.936635 0.063365 0.968336 0.031664 10 H 0.936635 0.968336 10 H 0.936635 0.063365 0.968336 0.031664 11 C 6.057020 6.023175 11 C 6.057020 -0.057020 6.023175 -0.023175 12 C 6.057020 6.023175 12 C 6.057020 -0.057020 6.023175 -0.023175 13 H 0.939217 0.971069 13 H 0.939217 0.060783 0.971069 0.028931 14 H 0.939217 0.971069 14 H 0.939217 0.060783 0.971069 0.028931 15 C 6.131613 6.075386 15 C 6.131613 -0.131613 6.075386 -0.075386 16 C 6.131613 6.075386 16 C 6.131613 -0.131613 6.075386 -0.075386 17 H 0.937695 0.967262 17 H 0.937695 0.062305 0.967262 0.032738 18 H 0.937695 0.967262 18 H 0.937695 0.062305 0.967262 0.032738 19 H 0.935496 0.966150 19 H 0.935496 0.064504 0.966150 0.033850 20 H 0.935496 0.966150 20 H 0.935496 0.064504 0.966150 0.033850 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182752 IEMW = 5188242 IDENSA = 5188917 IDENSB = 5190747 LAST = 5192576 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 80.18% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.91% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 35 TOTAL NUMBER OF MOLECULAR ORBITALS = 60 TOTAL NUMBER OF ATOMIC ORBITALS = 60 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... # OF WORDS AVAILABLE = 1991866 # OF WORDS NEEDED = 3879314 FOR IN MEMORY TRANSFORMATION FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 146114 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 3879314 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 109800 EXTRA WORDS WOULD INCLUDE AN EXTRA ORBITAL/PASS) SEGMENTED PARTIAL TRANSFORMATION WOULD USE 1353914 WORDS, DISTRIBUTING 3 PASSES EACH CONTAINING 12 ORBITALS OVER 1 NODE(S). CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 1.51 SECONDS. PASS # 2 TOOK 2.17 SECONDS. PASS # 3 TOOK 2.38 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 407693 ... END OF INTEGRAL TRANSFORMATION ... CPU TIME: STEP = 6.09 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 7.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 86.73%, TOTAL = 84.31% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... CPU TIME: STEP = 2.80 , TOTAL = 11.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 2.90 , TOTAL = 13.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 96.69%, TOTAL = 87.05% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 186337 WORDS REQUIRED, 1991866 WORDS AVAILABLE ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... CPU TIME: STEP = 141.45 , TOTAL = 152.8 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 142.68 , TOTAL = 155.8 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 99.14%, TOTAL = 98.13% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 875 INDEPENDENT ORBITAL ROTATIONS. CHOOSING IN MEMORY CPHF ALGORITHM -FA- WILL USE 139020 WORDS, -TA- WILL USE 265530 WORDS, -FCK- WILL USE 255096 WORDS, -WXY- AND -YA- WILL USE 1032720 WORDS, THERE ARE 1991866 WORDS AVAILABLE. TIME FOR -FA- = 0.010 TIME FOR -TA- = 0.170 TIME FOR -FCK- = 2.904 TIME FOR -WXY- = 0.300 TIME FOR -YA- = 1.082 SOLVING FOR ALL 30 UNIQUE RESPONSES TOOK 241 ITERATIONS. ...... DONE WITH CPHF CONTRIBUTIONS ...... CPU TIME: STEP = 4.88 , TOTAL = 157.7 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 4.95 , TOTAL = 160.7 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 98.14% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C -0.000017996 0.000019159 0.000000000 2 C 0.000017996 -0.000019159 0.000000000 3 C 0.000031885 0.000022903 0.000000000 4 C -0.000031885 -0.000022903 0.000000000 5 C -0.000009297 0.000008809 0.000000000 6 C 0.000009297 -0.000008809 0.000000000 7 H 0.000056720 -0.000042080 0.000000000 8 H -0.000056720 0.000042080 0.000000000 9 H 0.000086436 -0.000015079 0.000000000 10 H -0.000086436 0.000015079 0.000000000 11 C -0.000023912 0.000001129 0.000000000 12 C 0.000023912 -0.000001129 0.000000000 13 H 0.000011325 0.000070277 0.000000000 14 H -0.000011325 -0.000070277 0.000000000 15 C -0.000021221 0.000018506 0.000000000 16 C 0.000021221 -0.000018506 0.000000000 17 H 0.000070191 0.000059968 0.000000000 18 H -0.000070191 -0.000059968 0.000000000 19 H -0.000013255 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0.000000-0.052512 19 H X-0.441029 0.113171 0.000000 0.000070-0.000047 0.000000 Y 0.117731-0.119767 0.000000-0.000070 0.000042 0.000000 Z 0.000000 0.000000-0.049071 0.000000 0.000000-0.000009 20 H X 0.000070-0.000047 0.000000-0.441029 0.113171 0.000000 Y-0.000070 0.000042 0.000000 0.117731-0.119767 0.000000 Z 0.000000 0.000000-0.000009 0.000000 0.000000-0.049071 17 18 H H X Y Z X Y Z 17 H X 0.084489-0.066042 0.000000-0.000001 0.000002 0.000000 Y-0.066042 0.481722 0.000000 0.000002-0.000072 0.000000 Z 0.000000 0.000000 0.032797 0.000000 0.000000 0.000013 18 H X-0.000001 0.000002 0.000000 0.084489-0.066042 0.000000 Y 0.000002-0.000072 0.000000-0.066042 0.481722 0.000000 Z 0.000000 0.000000 0.000013 0.000000 0.000000 0.032797 19 H X 0.002736-0.008063 0.000000 0.000003-0.000039 0.000000 Y 0.035548-0.001194 0.000000 0.000001 0.000040 0.000000 Z 0.000000 0.000000 0.004078 0.000000 0.000000-0.000014 20 H X 0.000003-0.000039 0.000000 0.002736-0.008063 0.000000 Y 0.000001 0.000040 0.000000 0.035548-0.001194 0.000000 Z 0.000000 0.000000-0.000014 0.000000 0.000000 0.004078 19 20 H H X Y Z X Y Z 19 H X 0.454566-0.116818 0.000000-0.000026 0.000021 0.000000 Y-0.116818 0.109281 0.000000 0.000021-0.000019 0.000000 Z 0.000000 0.000000 0.032993 0.000000 0.000000 0.000016 20 H X-0.000026 0.000021 0.000000 0.454566-0.116818 0.000000 Y 0.000021-0.000019 0.000000-0.116818 0.109281 0.000000 Z 0.000000 0.000000 0.000016 0.000000 0.000000 0.032993 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 1.243815807 0.020593612 0.000000000 D/DY 0.291510836 -0.778562442 0.000000000 D/DZ 0.000000000 0.000000000 0.179613469 C D/DX 1.243815807 0.020593612 0.000000000 D/DY 0.291510836 -0.778562442 0.000000000 D/DZ 0.000000000 0.000000000 0.179613469 C D/DX -1.015488706 -0.433569904 0.000000000 D/DY -0.510958398 0.144761071 0.000000000 D/DZ 0.000000000 0.000000000 -0.376024710 C D/DX -1.015488706 -0.433569904 0.000000000 D/DY -0.510958398 0.144761071 0.000000000 D/DZ 0.000000000 0.000000000 -0.376024710 C D/DX -0.571364386 0.543735469 0.000000000 D/DY 0.673343082 -0.138175985 0.000000000 D/DZ 0.000000000 0.000000000 -0.343321640 C D/DX -0.571364386 0.543735469 0.000000000 D/DY 0.673343082 -0.138175985 0.000000000 D/DZ 0.000000000 0.000000000 -0.343321640 H D/DX 0.103422111 0.015286258 0.000000000 D/DY 0.131723494 0.315792669 0.000000000 D/DZ 0.000000000 0.000000000 0.299381647 H D/DX 0.103422111 0.015286258 0.000000000 D/DY 0.131723494 0.315792669 0.000000000 D/DZ 0.000000000 0.000000000 0.299381647 H D/DX 0.101128275 -0.003402670 0.000000000 D/DY -0.057298132 0.281543165 0.000000000 D/DZ 0.000000000 0.000000000 0.309439757 H D/DX 0.101128275 -0.003402670 0.000000000 D/DY -0.057298132 0.281543165 0.000000000 D/DZ 0.000000000 0.000000000 0.309439757 C D/DX 1.199517836 -0.077875307 0.000000000 D/DY -1.736814757 -0.125175883 0.000000000 D/DZ 0.000000000 0.000000000 -0.300683694 C D/DX 1.199517836 -0.077875307 0.000000000 D/DY -1.736814757 -0.125175883 0.000000000 D/DZ 0.000000000 0.000000000 -0.300683694 H D/DX -0.331593455 -0.106750840 0.000000000 D/DY 0.478404876 0.174869787 0.000000000 D/DZ 0.000000000 0.000000000 0.319361212 H D/DX -0.331593455 -0.106750840 0.000000000 D/DY 0.478404876 0.174869787 0.000000000 D/DZ 0.000000000 0.000000000 0.319361212 C D/DX -1.361023707 -0.285397976 0.000000000 D/DY 0.227099739 -0.222536496 0.000000000 D/DZ 0.000000000 0.000000000 -0.902661149 C D/DX -1.361023707 -0.285397976 0.000000000 D/DY 0.227099739 -0.222536496 0.000000000 D/DZ 0.000000000 0.000000000 -0.902661149 H D/DX 0.035744544 0.062917122 0.000000000 D/DY 0.800797996 0.294663219 0.000000000 D/DZ 0.000000000 0.000000000 0.421588953 H D/DX 0.035744544 0.062917122 0.000000000 D/DY 0.800797996 0.294663219 0.000000000 D/DZ 0.000000000 0.000000000 0.421588953 H D/DX 0.595838704 0.264490271 0.000000000 D/DY -0.297793967 0.052827304 0.000000000 D/DZ 0.000000000 0.000000000 0.393308119 H D/DX 0.595838704 0.264490271 0.000000000 D/DY -0.297793967 0.052827304 0.000000000 D/DZ 0.000000000 0.000000000 0.393308119 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 H 1.00782 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 C 12.00000 12 C 12.00000 13 H 1.00782 14 H 1.00782 15 C 12.00000 16 C 12.00000 17 H 1.00782 18 H 1.00782 19 H 1.00782 20 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 5.89 1.46 0.01 0.01 0.01 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X 0.00000000 -0.00787483 0.00000006 -0.00024118 0.08767909 Y 0.00000000 -0.04844439 -0.00000023 0.08767903 0.00024128 Z 0.03050813 0.00000000 0.08768766 0.00000023 -0.00000006 2 C X 0.00000000 0.00787483 0.00000006 -0.00024118 0.08767909 Y 0.00000000 0.04844439 -0.00000023 0.08767903 0.00024128 Z -0.03050813 0.00000000 0.08768766 0.00000023 -0.00000006 3 C X 0.00000000 -0.04481010 0.00000006 -0.00024116 0.08767898 Y 0.00000000 -0.01693640 -0.00000023 0.08767907 0.00024115 Z -0.05529817 0.00000000 0.08768860 0.00000023 -0.00000006 4 C X 0.00000000 0.04481010 0.00000006 -0.00024116 0.08767898 Y 0.00000000 0.01693640 -0.00000023 0.08767907 0.00024115 Z 0.05529817 0.00000000 0.08768860 0.00000023 -0.00000006 5 C X 0.00000000 -0.03720319 0.00000006 -0.00024120 0.08767916 Y 0.00000000 0.03051061 -0.00000023 0.08767908 0.00024114 Z -0.08534407 0.00000000 0.08768810 0.00000023 -0.00000006 6 C X 0.00000000 0.03720319 0.00000006 -0.00024120 0.08767916 Y 0.00000000 -0.03051061 -0.00000023 0.08767908 0.00024114 Z 0.08534407 0.00000000 0.08768810 0.00000023 -0.00000006 7 H X 0.00000000 -0.08010607 0.00000006 -0.00024123 0.08767904 Y 0.00000000 -0.02999997 -0.00000023 0.08767905 0.00024117 Z -0.09910156 0.00000000 0.08768965 0.00000023 -0.00000006 8 H X 0.00000000 0.08010607 0.00000006 -0.00024123 0.08767904 Y 0.00000000 0.02999997 -0.00000023 0.08767905 0.00024117 Z 0.09910156 0.00000000 0.08768965 0.00000023 -0.00000006 9 H X 0.00000000 -0.06675348 0.00000006 -0.00024116 0.08767912 Y 0.00000000 0.05377212 -0.00000023 0.08767906 0.00024121 Z -0.15226630 0.00000000 0.08768949 0.00000023 -0.00000006 10 H X 0.00000000 0.06675348 0.00000006 -0.00024116 0.08767912 Y 0.00000000 -0.05377212 -0.00000023 0.08767906 0.00024121 Z 0.15226630 0.00000000 0.08768949 0.00000023 -0.00000006 11 C X 0.00000000 0.01809070 0.00000006 -0.00024115 0.08767909 Y 0.00000000 0.09945881 -0.00000023 0.08767908 0.00024119 Z -0.05961734 0.00000000 0.08768662 0.00000023 -0.00000006 12 C X 0.00000000 -0.01809070 0.00000006 -0.00024115 0.08767909 Y 0.00000000 -0.09945881 -0.00000023 0.08767908 0.00024119 Z 0.05961734 0.00000000 0.08768662 0.00000023 -0.00000006 13 H X 0.00000000 0.05485090 0.00000006 -0.00024113 0.08767907 Y 0.00000000 0.10783892 -0.00000023 0.08767908 0.00024118 Z -0.00902883 0.00000000 0.08771833 0.00000023 -0.00000006 14 H X 0.00000000 -0.05485090 0.00000006 -0.00024113 0.08767907 Y 0.00000000 -0.10783892 -0.00000023 0.08767908 0.00024118 Z 0.00902883 0.00000000 0.08771833 0.00000023 -0.00000006 15 C X 0.00000000 -0.01238970 0.00000006 -0.00024123 0.08767910 Y 0.00000000 0.13350471 -0.00000023 0.08767916 0.00024118 Z -0.13792587 0.00000000 0.08764904 0.00000023 -0.00000006 16 C X 0.00000000 0.01238970 0.00000006 -0.00024123 0.08767910 Y 0.00000000 -0.13350471 -0.00000023 0.08767916 0.00024118 Z 0.13792587 0.00000000 0.08764904 0.00000023 -0.00000006 17 H X 0.00000000 -0.04955018 0.00000006 -0.00024136 0.08767910 Y 0.00000000 0.12777739 -0.00000023 0.08767914 0.00024116 Z -0.19155950 0.00000000 0.08761373 0.00000023 -0.00000006 18 H X 0.00000000 0.04955018 0.00000006 -0.00024136 0.08767910 Y 0.00000000 -0.12777739 -0.00000023 0.08767914 0.00024116 Z 0.19155950 0.00000000 0.08761373 0.00000023 -0.00000006 19 H X 0.00000000 -0.00148331 0.00000006 -0.00024119 0.08767910 Y 0.00000000 0.16950640 -0.00000023 0.08767928 0.00024120 Z -0.15260671 0.00000000 0.08765077 0.00000023 -0.00000006 20 H X 0.00000000 0.00148331 0.00000006 -0.00024119 0.08767910 Y 0.00000000 -0.16950640 -0.00000023 0.08767928 0.00024120 Z 0.15260671 0.00000000 0.08765077 0.00000023 -0.00000006 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000780 -0.03137317 11.40514207 Y 0.00000000 0.00000001 -0.00002950 11.40514207 0.03137317 Z 0.00000000 0.00000000 11.40518498 0.00002952 -0.00000772 TOTAL 0.00000000 0.00000001 11.40518498 11.40518522 11.40518522 ROT. SAYVETZ X 10.86940343 0.00000000 0.00000000 0.00000000 0.00000000 Y-42.04043144 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000-54.34050506 -0.00000001 0.00000002 0.00000001 TOTAL 43.42282587 54.34050506 0.00000001 0.00000002 0.00000001 6 7 8 9 10 FREQUENCY: 7.46 38.65 58.28 155.47 197.57 IR INTENSITY: 0.00000 0.00004 0.00000 0.00621 0.00536 1 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01043314 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05725408 Z -0.04749734 -0.04186740 0.04922439 -0.02747585 0.00000000 2 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01043314 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05725408 Z 0.04749734 -0.04186740 -0.04922439 -0.02747585 0.00000000 3 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01363715 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06228991 Z -0.11409458 -0.04978766 -0.02996114 -0.06330319 0.00000000 4 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.01363715 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06228991 Z 0.11409458 -0.04978766 0.02996114 -0.06330319 0.00000000 5 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.00632978 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06114093 Z -0.06781793 -0.04704064 -0.08134391 -0.06862280 0.00000000 6 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.00632978 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06114093 Z 0.06781793 -0.04704064 0.08134391 -0.06862280 0.00000000 7 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.01447673 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06264527 Z -0.20374935 -0.05469167 -0.05676198 -0.05126917 0.00000000 8 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.01447673 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.06264527 Z 0.20374935 -0.05469167 0.05676198 -0.05126917 0.00000000 9 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.00147663 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05929461 Z -0.12220386 -0.05264357 -0.15290957 -0.05913682 0.00000000 10 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.00147663 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05929461 Z 0.12220386 -0.05264357 0.15290957 -0.05913682 0.00000000 11 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.02839321 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.03147581 Z 0.10190050 -0.02595345 -0.08838553 0.12215884 0.00000000 12 C X 0.00000000 0.00000000 0.00000000 0.00000000 0.02839321 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.03147581 Z -0.10190050 -0.02595345 0.08838553 0.12215884 0.00000000 13 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.11769984 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.05175982 Z 0.19264455 -0.16176211 -0.26611773 0.34818445 0.00000000 14 H X 0.00000000 0.00000000 0.00000000 0.00000000 0.11769984 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.05175982 Z -0.19264455 -0.16176211 0.26611773 0.34818445 0.00000000 15 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.05485503 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.12650884 Z 0.05114985 0.14925050 0.09169523 0.02124802 0.00000000 16 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.05485503 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.12650884 Z -0.05114985 0.14925050 -0.09169523 0.02124802 0.00000000 17 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.15702748 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.11002285 Z -0.03897279 0.30203724 0.29060220 -0.21318657 0.00000000 18 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.15702748 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.11002285 Z 0.03897279 0.30203724 -0.29060220 -0.21318657 0.00000000 19 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.02351740 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.23044220 Z 0.09812212 0.15157461 0.05284637 0.16576902 0.00000000 20 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.02351740 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.23044220 Z -0.09812212 0.15157461 -0.05284637 0.16576902 0.00000000 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000097 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000663 Z 0.00000000 0.00234943 0.00000000 -0.00017853 0.00000000 TOTAL 0.00000000 0.00234943 0.00000000 0.00017853 0.00000670 ROT. SAYVETZ X 16.06215312 0.00000000 0.05932163 0.00000000 0.00000000 Y 28.44911876 0.00000000 0.00505615 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 32.67024826 0.00000000 0.05953671 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 292.15 330.65 444.46 477.20 526.06 IR INTENSITY: 0.00000 0.00000 0.00000 0.00168 0.07468 1 C X -0.02416003 0.00000000 -0.05987666 0.00000000 0.00000000 Y -0.06696525 0.00000000 0.06278808 0.00000000 0.00000000 Z 0.00000000 0.12144339 0.00000000 -0.01130940 0.13086144 2 C X 0.02416003 0.00000000 0.05987666 0.00000000 0.00000000 Y 0.06696525 0.00000000 -0.06278808 0.00000000 0.00000000 Z 0.00000000 -0.12144339 0.00000000 -0.01130940 0.13086144 3 C X -0.05527287 0.00000000 0.02480779 0.00000000 0.00000000 Y -0.03577140 0.00000000 0.00360008 0.00000000 0.00000000 Z 0.00000000 0.07631277 0.00000000 -0.11960454 -0.06324372 4 C X 0.05527287 0.00000000 -0.02480779 0.00000000 0.00000000 Y 0.03577140 0.00000000 -0.00360008 0.00000000 0.00000000 Z 0.00000000 -0.07631277 0.00000000 -0.11960454 -0.06324372 5 C X -0.03776870 0.00000000 0.02985058 0.00000000 0.00000000 Y 0.04449370 0.00000000 -0.07026413 0.00000000 0.00000000 Z 0.00000000 -0.06629713 0.00000000 0.12521094 -0.04104462 6 C X 0.03776870 0.00000000 -0.02985058 0.00000000 0.00000000 Y -0.04449370 0.00000000 0.07026413 0.00000000 0.00000000 Z 0.00000000 0.06629713 0.00000000 0.12521094 -0.04104462 7 H X -0.10309268 0.00000000 0.11532151 0.00000000 0.00000000 Y -0.05348933 0.00000000 0.03880027 0.00000000 0.00000000 Z 0.00000000 0.11628308 0.00000000 -0.23558619 -0.22467006 8 H X 0.10309268 0.00000000 -0.11532151 0.00000000 0.00000000 Y 0.05348933 0.00000000 -0.03880027 0.00000000 0.00000000 Z 0.00000000 -0.11628308 0.00000000 -0.23558619 -0.22467006 9 H X -0.08072121 0.00000000 0.03523275 0.00000000 0.00000000 Y 0.08109277 0.00000000 -0.07382791 0.00000000 0.00000000 Z 0.00000000 -0.09169227 0.00000000 0.28430132 -0.18503283 10 H X 0.08072121 0.00000000 -0.03523275 0.00000000 0.00000000 Y -0.08109277 0.00000000 0.07382791 0.00000000 0.00000000 Z 0.00000000 0.09169227 0.00000000 0.28430132 -0.18503283 11 C X 0.02488098 0.00000000 0.11041944 0.00000000 0.00000000 Y 0.03035937 0.00000000 0.00278374 0.00000000 0.00000000 Z 0.00000000 0.03001002 0.00000000 0.00007057 0.04651973 12 C X -0.02488098 0.00000000 -0.11041944 0.00000000 0.00000000 Y -0.03035937 0.00000000 -0.00278374 0.00000000 0.00000000 Z 0.00000000 -0.03001002 0.00000000 0.00007057 0.04651973 13 H X -0.04675211 0.00000000 0.16299803 0.00000000 0.00000000 Y 0.01366765 0.00000000 0.01254869 0.00000000 0.00000000 Z 0.00000000 0.25257561 0.00000000 0.01149319 -0.13519535 14 H X 0.04675211 0.00000000 -0.16299803 0.00000000 0.00000000 Y -0.01366765 0.00000000 -0.01254869 0.00000000 0.00000000 Z 0.00000000 -0.25257561 0.00000000 0.01149319 -0.13519535 15 C X 0.11249256 0.00000000 0.09021694 0.00000000 0.00000000 Y -0.06620287 0.00000000 0.03959643 0.00000000 0.00000000 Z 0.00000000 0.02501152 0.00000000 0.00046222 -0.01917997 16 C X -0.11249256 0.00000000 -0.09021694 0.00000000 0.00000000 Y 0.06620287 0.00000000 -0.03959643 0.00000000 0.00000000 Z 0.00000000 -0.02501152 0.00000000 0.00046222 -0.01917997 17 H X 0.22693010 0.00000000 0.06558096 0.00000000 0.00000000 Y -0.04704578 0.00000000 0.03672499 0.00000000 0.00000000 Z 0.00000000 -0.19511167 0.00000000 -0.02307950 0.15967339 18 H X -0.22693010 0.00000000 -0.06558096 0.00000000 0.00000000 Y 0.04704578 0.00000000 -0.03672499 0.00000000 0.00000000 Z 0.00000000 0.19511167 0.00000000 -0.02307950 0.15967339 19 H X 0.07762050 0.00000000 0.10051334 0.00000000 0.00000000 Y -0.18359853 0.00000000 0.06922737 0.00000000 0.00000000 Z 0.00000000 0.23847557 0.00000000 0.02442858 -0.25670713 20 H X -0.07762050 0.00000000 -0.10051334 0.00000000 0.00000000 Y 0.18359853 0.00000000 -0.06922737 0.00000000 0.00000000 Z 0.00000000 -0.23847557 0.00000000 0.02442858 -0.25670713 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.00000708 -0.00000135 TOTAL 0.00000000 0.00000000 0.00000000 0.00000708 0.00000135 ROT. SAYVETZ X 0.00000000 0.00105308 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00777446 0.00000000 0.00000000 0.00000000 Z -0.00689280 0.00000000 -0.00356193 0.00000000 0.00000000 TOTAL 0.00689280 0.00784546 0.00356193 0.00000000 0.00000000 16 17 18 19 20 FREQUENCY: 528.44 629.32 738.22 740.26 795.49 IR INTENSITY: 0.05468 0.00000 0.00000 0.00000 0.00524 1 C X -0.03342712 -0.06919527 -0.00066808 0.00000000 0.00000000 Y -0.02051750 -0.03838516 0.03982412 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.02349525 0.07153917 2 C X -0.03342712 0.06919527 0.00066808 0.00000000 0.00000000 Y -0.02051750 0.03838516 -0.03982412 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.02349525 0.07153917 3 C X -0.05027495 -0.03722935 -0.09870454 0.00000000 0.00000000 Y -0.04171743 -0.07881264 0.08846437 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.08039580 0.01214918 4 C X -0.05027495 0.03722935 0.09870454 0.00000000 0.00000000 Y -0.04171743 0.07881264 -0.08846437 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.08039580 0.01214918 5 C X -0.05465601 -0.01278554 -0.12237274 0.00000000 0.00000000 Y -0.04431936 0.01413729 -0.06278889 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.07736580 0.01559178 6 C X -0.05465601 0.01278554 0.12237274 0.00000000 0.00000000 Y -0.04431936 -0.01413729 0.06278889 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.07736580 0.01559178 7 H X -0.05448062 -0.05011737 -0.05735809 0.00000000 0.00000000 Y -0.04527961 -0.08460371 0.10470628 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.12472553 -0.25763923 8 H X -0.05448062 0.05011737 0.05735809 0.00000000 0.00000000 Y -0.04527961 0.08460371 -0.10470628 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.12472553 -0.25763923 9 H X -0.05293360 -0.11120998 -0.09485648 0.00000000 0.00000000 Y -0.04534684 0.09260295 -0.08534959 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.14096808 -0.25345895 10 H X -0.05293360 0.11120998 0.09485648 0.00000000 0.00000000 Y -0.04534684 -0.09260295 0.08534959 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.14096808 -0.25345895 11 C X 0.01440623 0.05602832 0.00412975 0.00000000 0.00000000 Y 0.09768927 -0.10250752 -0.02102981 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.09839590 -0.09537823 12 C X 0.01440623 -0.05602832 -0.00412975 0.00000000 0.00000000 Y 0.09768927 0.10250752 0.02102981 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.09839590 -0.09537823 13 H X 0.02818867 0.03090619 -0.00094404 0.00000000 0.00000000 Y 0.09898860 -0.10831511 -0.02213330 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.12723751 0.14291983 14 H X 0.02818867 -0.03090619 0.00094404 0.00000000 0.00000000 Y 0.09898860 0.10831511 0.02213330 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.12723751 0.14291983 15 C X 0.10289967 -0.03372784 -0.00834416 0.00000000 0.00000000 Y 0.01669960 -0.01226325 -0.01485541 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.01637338 0.01408717 16 C X 0.10289967 0.03372784 0.00834416 0.00000000 0.00000000 Y 0.01669960 0.01226325 0.01485541 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.01637338 0.01408717 17 H X 0.27451163 -0.25376938 -0.04655643 0.00000000 0.00000000 Y 0.04528507 -0.04695584 -0.02069287 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.20510133 -0.20314035 18 H X 0.27451163 0.25376938 0.04655643 0.00000000 0.00000000 Y 0.04528507 0.04695584 0.02069287 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.20510133 -0.20314035 19 H X 0.05537784 0.02809682 0.00061215 0.00000000 0.00000000 Y -0.14693119 0.19559157 0.01572936 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.35939116 0.35712398 20 H X 0.05537784 -0.02809682 -0.00061215 0.00000000 0.00000000 Y -0.14693119 -0.19559157 -0.01572936 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.35939116 0.35712398 TRANS. SAYVETZ X -0.00000147 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000217 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000395 TOTAL 0.00000262 0.00000000 0.00000000 0.00000000 0.00000395 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00067666 0.00000000 Y 0.00000000 0.00000000 0.00000000 -0.00139308 0.00000000 Z 0.00000000 0.00128770 0.00026766 0.00000000 0.00000000 TOTAL 0.00000000 0.00128770 0.00026766 0.00154873 0.00000000 21 22 23 24 25 FREQUENCY: 797.66 918.56 945.75 1021.12 1022.94 IR INTENSITY: 0.13270 0.00000 0.00000 0.43236 0.00000 1 C X 0.00756377 0.00000000 -0.04087815 0.00000000 0.00000000 Y -0.00311550 0.00000000 0.00793866 0.00000000 0.00000000 Z 0.00000000 -0.14179408 0.00000000 0.09519871 -0.00149925 2 C X 0.00756377 0.00000000 0.04087815 0.00000000 0.00000000 Y -0.00311550 0.00000000 -0.00793866 0.00000000 0.00000000 Z 0.00000000 0.14179408 0.00000000 0.09519871 0.00149925 3 C X -0.07236725 0.00000000 0.00159373 0.00000000 0.00000000 Y 0.03875983 0.00000000 -0.11535299 0.00000000 0.00000000 Z 0.00000000 0.05591438 0.00000000 -0.05677844 -0.06420051 4 C X -0.07236725 0.00000000 -0.00159373 0.00000000 0.00000000 Y 0.03875983 0.00000000 0.11535299 0.00000000 0.00000000 Z 0.00000000 -0.05591438 0.00000000 -0.05677844 0.06420051 5 C X -0.07547848 0.00000000 -0.03268243 0.00000000 0.00000000 Y 0.01465418 0.00000000 -0.11658680 0.00000000 0.00000000 Z 0.00000000 -0.05471902 0.00000000 -0.06194453 -0.06977984 6 C X -0.07547848 0.00000000 0.03268243 0.00000000 0.00000000 Y 0.01465418 0.00000000 0.11658680 0.00000000 0.00000000 Z 0.00000000 0.05471902 0.00000000 -0.06194453 0.06977984 7 H X -0.12130557 0.00000000 0.10017017 0.00000000 0.00000000 Y 0.02032405 0.00000000 -0.08641861 0.00000000 0.00000000 Z 0.00000000 0.17886662 0.00000000 0.35201996 0.43522928 8 H X -0.12130557 0.00000000 -0.10017017 0.00000000 0.00000000 Y 0.02032405 0.00000000 0.08641861 0.00000000 0.00000000 Z 0.00000000 -0.17886662 0.00000000 0.35201996 -0.43522928 9 H X -0.11184310 0.00000000 -0.10019737 0.00000000 0.00000000 Y 0.04597916 0.00000000 -0.07227883 0.00000000 0.00000000 Z 0.00000000 -0.17845732 0.00000000 0.35890191 0.44652974 10 H X -0.11184310 0.00000000 0.10019737 0.00000000 0.00000000 Y 0.04597916 0.00000000 0.07227883 0.00000000 0.00000000 Z 0.00000000 0.17845732 0.00000000 0.35890191 -0.44652974 11 C X 0.10274760 0.00000000 -0.05176084 0.00000000 0.00000000 Y -0.07192657 0.00000000 0.03660799 0.00000000 0.00000000 Z 0.00000000 -0.06508517 0.00000000 -0.04577227 -0.00004716 12 C X 0.10274760 0.00000000 0.05176084 0.00000000 0.00000000 Y -0.07192657 0.00000000 -0.03660799 0.00000000 0.00000000 Z 0.00000000 0.06508517 0.00000000 -0.04577227 0.00004716 13 H X 0.10820873 0.00000000 -0.05559711 0.00000000 0.00000000 Y -0.07558195 0.00000000 0.03979206 0.00000000 0.00000000 Z 0.00000000 0.07959808 0.00000000 0.01665508 -0.00397187 14 H X 0.10820873 0.00000000 0.05559711 0.00000000 0.00000000 Y -0.07558195 0.00000000 -0.03979206 0.00000000 0.00000000 Z 0.00000000 -0.07959808 0.00000000 0.01665508 0.00397187 15 C X 0.05088503 0.00000000 -0.03623230 0.00000000 0.00000000 Y 0.00676402 0.00000000 -0.00090096 0.00000000 0.00000000 Z 0.00000000 0.00571507 0.00000000 0.00056286 0.00170970 16 C X 0.05088503 0.00000000 0.03623230 0.00000000 0.00000000 Y 0.00676402 0.00000000 0.00090096 0.00000000 0.00000000 Z 0.00000000 -0.00571507 0.00000000 0.00056286 -0.00170970 17 H X -0.14777335 0.00000000 0.10092961 0.00000000 0.00000000 Y -0.02244641 0.00000000 0.01993381 0.00000000 0.00000000 Z 0.00000000 -0.11180024 0.00000000 -0.05960181 0.00367925 18 H X -0.14777335 0.00000000 -0.10092961 0.00000000 0.00000000 Y -0.02244641 0.00000000 -0.01993381 0.00000000 0.00000000 Z 0.00000000 0.11180024 0.00000000 -0.05960181 -0.00367925 19 H X 0.11374897 0.00000000 -0.08398328 0.00000000 0.00000000 Y 0.20870789 0.00000000 -0.15449007 0.00000000 0.00000000 Z 0.00000000 0.22437685 0.00000000 0.15042415 -0.01265478 20 H X 0.11374897 0.00000000 0.08398328 0.00000000 0.00000000 Y 0.20870789 0.00000000 0.15449007 0.00000000 0.00000000 Z 0.00000000 -0.22437685 0.00000000 0.15042415 0.01265478 TRANS. SAYVETZ X -0.00000041 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.00000193 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.00000165 0.00000000 TOTAL 0.00000197 0.00000000 0.00000000 0.00000165 0.00000000 ROT. SAYVETZ X 0.00000000 -0.00074471 0.00000000 0.00000000 -0.00135352 Y 0.00000000 0.00057226 0.00000000 0.00000000 -0.00315002 Z 0.00000000 0.00000000 -0.00059770 0.00000000 0.00000000 TOTAL 0.00000000 0.00093919 0.00059770 0.00000000 0.00342850 26 27 28 29 30 FREQUENCY: 1145.75 1145.81 1154.61 1163.00 1179.47 IR INTENSITY: 0.00000 0.72908 0.01045 0.00000 0.00318 1 C X 0.00000000 0.00000000 0.00265221 0.00000000 -0.03421392 Y 0.00000000 0.00000000 0.10368706 0.00000000 -0.01204297 Z -0.00328214 -0.00554966 0.00000000 -0.02522252 0.00000000 2 C X 0.00000000 0.00000000 0.00265221 0.00000000 -0.03421392 Y 0.00000000 0.00000000 0.10368706 0.00000000 -0.01204297 Z 0.00328214 -0.00554966 0.00000000 0.02522252 0.00000000 3 C X 0.00000000 0.00000000 -0.07084052 0.00000000 0.01869337 Y 0.00000000 0.00000000 -0.05424802 0.00000000 -0.11488971 Z -0.00261124 -0.00160811 0.00000000 0.07169265 0.00000000 4 C X 0.00000000 0.00000000 -0.07084052 0.00000000 0.01869337 Y 0.00000000 0.00000000 -0.05424802 0.00000000 -0.11488971 Z 0.00261124 -0.00160811 0.00000000 -0.07169265 0.00000000 5 C X 0.00000000 0.00000000 0.07260015 0.00000000 0.02048499 Y 0.00000000 0.00000000 -0.05544675 0.00000000 0.12237292 Z 0.00351211 0.00557013 0.00000000 -0.07007041 0.00000000 6 C X 0.00000000 0.00000000 0.07260015 0.00000000 0.02048499 Y 0.00000000 0.00000000 -0.05544675 0.00000000 0.12237292 Z -0.00351211 0.00557013 0.00000000 0.07007041 0.00000000 7 H X 0.00000000 0.00000000 -0.02384021 0.00000000 -0.14319330 Y 0.00000000 0.00000000 -0.03851178 0.00000000 -0.18136331 Z 0.01935128 0.01167648 0.00000000 -0.43576135 0.00000000 8 H X 0.00000000 0.00000000 -0.02384021 0.00000000 -0.14319330 Y 0.00000000 0.00000000 -0.03851178 0.00000000 -0.18136331 Z -0.01935128 0.01167648 0.00000000 0.43576135 0.00000000 9 H X 0.00000000 0.00000000 0.03674631 0.00000000 -0.12544511 Y 0.00000000 0.00000000 -0.02924580 0.00000000 0.24516005 Z -0.02950715 -0.02715900 0.00000000 0.41655510 0.00000000 10 H X 0.00000000 0.00000000 0.03674631 0.00000000 -0.12544511 Y 0.00000000 0.00000000 -0.02924580 0.00000000 0.24516005 Z 0.02950715 -0.02715900 0.00000000 -0.41655510 0.00000000 11 C X 0.00000000 0.00000000 -0.01386882 0.00000000 0.00215471 Y 0.00000000 0.00000000 0.02369859 0.00000000 -0.00037550 Z -0.03173318 0.03271356 0.00000000 -0.01047232 0.00000000 12 C X 0.00000000 0.00000000 -0.01386882 0.00000000 0.00215471 Y 0.00000000 0.00000000 0.02369859 0.00000000 -0.00037550 Z 0.03173318 0.03271356 0.00000000 0.01047232 0.00000000 13 H X 0.00000000 0.00000000 -0.20951734 0.00000000 0.01342683 Y 0.00000000 0.00000000 -0.01909973 0.00000000 0.00097303 Z -0.02194074 0.02352265 0.00000000 -0.03027612 0.00000000 14 H X 0.00000000 0.00000000 -0.20951734 0.00000000 0.01342683 Y 0.00000000 0.00000000 -0.01909973 0.00000000 0.00097303 Z 0.02194074 0.02352265 0.00000000 0.03027612 0.00000000 15 C X 0.00000000 0.00000000 0.03399524 0.00000000 0.01418460 Y 0.00000000 0.00000000 -0.02283005 0.00000000 -0.00348657 Z 0.10249299 -0.10254456 0.00000000 0.00528575 0.00000000 16 C X 0.00000000 0.00000000 0.03399524 0.00000000 0.01418460 Y 0.00000000 0.00000000 -0.02283005 0.00000000 -0.00348657 Z -0.10249299 -0.10254456 0.00000000 -0.00528575 0.00000000 17 H X 0.00000000 0.00000000 -0.19929136 0.00000000 -0.02837460 Y 0.00000000 0.00000000 -0.05820277 0.00000000 -0.00942044 Z -0.44400592 0.44581933 0.00000000 -0.04988348 0.00000000 18 H X 0.00000000 0.00000000 -0.19929136 0.00000000 -0.02837460 Y 0.00000000 0.00000000 -0.05820277 0.00000000 -0.00942044 Z 0.44400592 0.44581933 0.00000000 0.04988348 0.00000000 19 H X 0.00000000 0.00000000 0.10372572 0.00000000 0.02992632 Y 0.00000000 0.00000000 0.20625212 0.00000000 0.04492759 Z -0.39978074 0.39651165 0.00000000 0.02081846 0.00000000 20 H X 0.00000000 0.00000000 0.10372572 0.00000000 0.02992632 Y 0.00000000 0.00000000 0.20625212 0.00000000 0.04492759 Z 0.39978074 0.39651165 0.00000000 -0.02081846 0.00000000 TRANS. SAYVETZ X 0.00000000 0.00000000 -0.00000791 0.00000000 0.00000030 Y 0.00000000 0.00000000 0.00000142 0.00000000 -0.00000067 Z 0.00000000 0.00000308 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000308 0.00000804 0.00000000 0.00000073 ROT. SAYVETZ X -0.00079669 0.00000000 0.00000000 0.00028291 0.00000000 Y 0.00116693 0.00000000 0.00000000 -0.00040890 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00141295 0.00000000 0.00000000 0.00049723 0.00000000 31 32 33 34 35 FREQUENCY: 1187.82 1213.23 1234.94 1246.73 1246.98 IR INTENSITY: 0.00101 0.00000 0.23821 0.17914 0.00000 1 C X 0.00000000 -0.04874316 -0.03568630 0.00000000 0.00000000 Y 0.00000000 0.01669573 -0.03086859 0.00000000 0.00000000 Z 0.00073013 0.00000000 0.00000000 0.00226730 -0.00126472 2 C X 0.00000000 0.04874316 -0.03568630 0.00000000 0.00000000 Y 0.00000000 -0.01669573 -0.03086859 0.00000000 0.00000000 Z 0.00073013 0.00000000 0.00000000 0.00226730 0.00126472 3 C X 0.00000000 -0.02797475 0.09141986 0.00000000 0.00000000 Y 0.00000000 0.02017151 0.00532802 0.00000000 0.00000000 Z -0.07618102 0.00000000 0.00000000 -0.00295444 0.00341103 4 C X 0.00000000 0.02797475 0.09141986 0.00000000 0.00000000 Y 0.00000000 -0.02017151 0.00532802 0.00000000 0.00000000 Z -0.07618102 0.00000000 0.00000000 -0.00295444 -0.00341103 5 C X 0.00000000 0.01770384 -0.07147661 0.00000000 0.00000000 Y 0.00000000 0.03926628 -0.00070593 0.00000000 0.00000000 Z 0.07471028 0.00000000 0.00000000 0.00048353 -0.00076211 6 C X 0.00000000 -0.01770384 -0.07147661 0.00000000 0.00000000 Y 0.00000000 -0.03926628 -0.00070593 0.00000000 0.00000000 Z 0.07471028 0.00000000 0.00000000 0.00048353 0.00076211 7 H X 0.00000000 -0.06734054 0.26647888 0.00000000 0.00000000 Y 0.00000000 0.01009101 0.06687463 0.00000000 0.00000000 Z 0.43166936 0.00000000 0.00000000 0.00777231 -0.02833034 8 H X 0.00000000 0.06734054 0.26647888 0.00000000 0.00000000 Y 0.00000000 -0.01009101 0.06687463 0.00000000 0.00000000 Z 0.43166936 0.00000000 0.00000000 0.00777231 0.02833034 9 H X 0.00000000 -0.02093612 -0.08073874 0.00000000 0.00000000 Y 0.00000000 0.07832509 -0.00189583 0.00000000 0.00000000 Z -0.41610235 0.00000000 0.00000000 0.01283504 0.02671349 10 H X 0.00000000 0.02093612 -0.08073874 0.00000000 0.00000000 Y 0.00000000 -0.07832509 -0.00189583 0.00000000 0.00000000 Z -0.41610235 0.00000000 0.00000000 0.01283504 -0.02671349 11 C X 0.00000000 0.02617846 -0.02535254 0.00000000 0.00000000 Y 0.00000000 -0.04598552 0.03977893 0.00000000 0.00000000 Z -0.00169397 0.00000000 0.00000000 -0.06286587 -0.06310013 12 C X 0.00000000 -0.02617846 -0.02535254 0.00000000 0.00000000 Y 0.00000000 0.04598552 0.03977893 0.00000000 0.00000000 Z -0.00169397 0.00000000 0.00000000 -0.06286587 0.06310013 13 H X 0.00000000 0.27906725 -0.19769884 0.00000000 0.00000000 Y 0.00000000 0.01074972 0.00185433 0.00000000 0.00000000 Z 0.00014565 0.00000000 0.00000000 0.54896019 0.54806231 14 H X 0.00000000 -0.27906725 -0.19769884 0.00000000 0.00000000 Y 0.00000000 -0.01074972 0.00185433 0.00000000 0.00000000 Z 0.00014565 0.00000000 0.00000000 0.54896019 -0.54806231 15 C X 0.00000000 -0.07056427 0.04935513 0.00000000 0.00000000 Y 0.00000000 0.03592970 -0.03215682 0.00000000 0.00000000 Z 0.00439603 0.00000000 0.00000000 0.01247237 0.01252185 16 C X 0.00000000 0.07056427 0.04935513 0.00000000 0.00000000 Y 0.00000000 -0.03592970 -0.03215682 0.00000000 0.00000000 Z 0.00439603 0.00000000 0.00000000 0.01247237 -0.01252185 17 H X 0.00000000 0.28652752 -0.21565135 0.00000000 0.00000000 Y 0.00000000 0.08919115 -0.07220554 0.00000000 0.00000000 Z -0.02418198 0.00000000 0.00000000 0.28562288 0.28491535 18 H X 0.00000000 -0.28652752 -0.21565135 0.00000000 0.00000000 Y 0.00000000 -0.08919115 -0.07220554 0.00000000 0.00000000 Z -0.02418198 0.00000000 0.00000000 0.28562288 -0.28491535 19 H X 0.00000000 -0.18316570 0.12926753 0.00000000 0.00000000 Y 0.00000000 -0.32779855 0.22712953 0.00000000 0.00000000 Z -0.01488492 0.00000000 0.00000000 -0.25274033 -0.25221541 20 H X 0.00000000 0.18316570 0.12926753 0.00000000 0.00000000 Y 0.00000000 0.32779855 0.22712953 0.00000000 0.00000000 Z -0.01488492 0.00000000 0.00000000 -0.25274033 0.25221541 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000492 0.00000000 0.00000000 Y 0.00000000 0.00000000 -0.00000083 0.00000000 0.00000000 Z 0.00000066 0.00000000 0.00000000 -0.00000219 0.00000000 TOTAL 0.00000066 0.00000000 0.00000499 0.00000219 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00206753 Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00107177 Z 0.00000000 -0.00079896 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00079896 0.00000000 0.00000000 0.00232881 36 37 38 39 40 FREQUENCY: 1333.42 1386.80 1418.05 1428.89 1534.16 IR INTENSITY: 0.11392 0.00000 0.00000 0.00092 0.00000 1 C X -0.06331863 -0.04862566 0.13361283 0.11888655 0.01303245 Y -0.06760483 0.00324688 -0.00049884 -0.04159128 -0.07031335 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X -0.06331863 0.04862566 -0.13361283 0.11888655 -0.01303245 Y -0.06760483 -0.00324688 0.00049884 -0.04159128 0.07031335 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.00330182 0.02663170 0.05674428 0.01363213 -0.00967910 Y 0.03830940 0.03329548 -0.04270185 0.02975344 -0.00642283 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.00330182 -0.02663170 -0.05674428 0.01363213 0.00967910 Y 0.03830940 -0.03329548 0.04270185 0.02975344 0.00642283 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X 0.03724434 -0.01381542 -0.07164504 -0.02610164 -0.03293622 Y 0.04013027 0.03279792 -0.00350206 -0.01262444 0.01038758 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.03724434 0.01381542 0.07164504 -0.02610164 0.03293622 Y 0.04013027 -0.03279792 0.00350206 -0.01262444 -0.01038758 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X -0.26416330 0.44058908 0.06390762 -0.38382508 0.30136523 Y -0.04894208 0.19018444 -0.05491363 -0.12024621 0.10884528 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.26416330 -0.44058908 -0.06390762 -0.38382508 -0.30136523 Y -0.04894208 -0.19018444 0.05491363 -0.12024621 -0.10884528 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X 0.40705417 -0.32510086 -0.19726929 -0.11957730 0.24310253 Y -0.24609080 0.28324588 0.08339561 0.06419301 -0.21382101 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X 0.40705417 0.32510086 0.19726929 -0.11957730 -0.24310253 Y -0.24609080 -0.28324588 -0.08339561 0.06419301 0.21382101 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.01206180 -0.01396710 0.03025130 -0.02932061 0.02950728 Y 0.01192514 0.01829754 -0.04558317 0.04596002 -0.05609230 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X -0.01206180 0.01396710 -0.03025130 -0.02932061 -0.02950728 Y 0.01192514 -0.01829754 0.04558317 0.04596002 0.05609230 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X -0.01923283 -0.08032308 0.24101472 -0.23735990 -0.26400348 Y 0.00831912 0.00645753 -0.00747878 0.00734586 -0.13006631 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.01923283 0.08032308 -0.24101472 -0.23735990 0.26400348 Y 0.00831912 -0.00645753 0.00747878 0.00734586 0.13006631 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X 0.02961481 -0.00187019 0.01538660 -0.00629388 -0.00670012 Y -0.00811512 -0.00528341 0.01599647 -0.01380122 0.04946440 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X 0.02961481 0.00187019 -0.01538660 -0.00629388 0.00670012 Y -0.00811512 0.00528341 -0.01599647 -0.01380122 -0.04946440 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.05749467 -0.03558968 0.09066828 -0.09278098 0.19912185 Y -0.02115969 -0.01078057 0.03130331 -0.02939243 0.08771459 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X -0.05749467 0.03558968 -0.09066828 -0.09278098 -0.19912185 Y -0.02115969 0.01078057 -0.03130331 -0.02939243 -0.08771459 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.07461283 -0.00653558 0.01791879 -0.00948989 -0.02015791 Y 0.13349880 -0.01742900 0.00986569 -0.01354165 -0.00848583 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.07461283 0.00653558 -0.01791879 -0.00948989 0.02015791 Y 0.13349880 0.01742900 -0.00986569 -0.01354165 0.00848583 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000113 0.00000000 0.00000000 0.00000138 0.00000000 Y -0.00000139 0.00000000 0.00000000 -0.00000066 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000179 0.00000000 0.00000000 0.00000153 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00156640 -0.00053670 0.00000000 0.00037812 TOTAL 0.00000000 0.00156640 0.00053670 0.00000000 0.00037812 41 42 43 44 45 FREQUENCY: 1552.60 1565.81 1666.69 1716.22 1724.84 IR INTENSITY: 0.39779 0.00000 0.43994 0.00000 0.03484 1 C X 0.01366591 0.00367892 0.00577810 -0.02496948 0.01771352 Y -0.00523522 0.05289176 0.09681204 0.01350778 0.04322608 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X 0.01366591 -0.00367892 0.00577810 0.02496948 0.01771352 Y -0.00523522 -0.05289176 0.09681204 -0.01350778 0.04322608 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.01365033 0.02059579 0.06631828 -0.02501816 0.03866128 Y 0.01132842 0.01104196 -0.04858550 -0.00725886 -0.00306425 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.01365033 -0.02059579 0.06631828 0.02501816 0.03866128 Y 0.01132842 -0.01104196 -0.04858550 0.00725886 -0.00306425 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X 0.01302049 0.01761750 -0.08979290 0.00840817 -0.02735238 Y -0.00674544 -0.01420876 0.00307404 0.00935989 -0.02047704 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.01302049 -0.01761750 -0.08979290 -0.00840817 -0.02735238 Y -0.00674544 0.01420876 0.00307404 -0.00935989 -0.02047704 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X -0.00933271 -0.25967823 -0.12666727 0.04124462 -0.12332622 Y 0.01492144 -0.09337492 -0.13761409 0.01832320 -0.06899712 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.00933271 0.25967823 -0.12666727 -0.04124462 -0.12332622 Y 0.01492144 0.09337492 -0.13761409 -0.01832320 -0.06899712 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X -0.04467698 -0.21360496 0.19405999 0.01478742 -0.02613127 Y 0.04077646 0.17200441 -0.24102869 0.00945507 -0.03023671 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X -0.04467698 0.21360496 0.19405999 -0.01478742 -0.02613127 Y 0.04077646 -0.17200441 -0.24102869 -0.00945507 -0.03023671 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.02134084 0.00264654 0.04417577 -0.07785230 -0.06176363 Y 0.06439438 -0.03808629 0.00081190 -0.02098051 -0.02551572 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X -0.02134084 -0.00264654 0.04417577 0.07785230 -0.06176363 Y 0.06439438 0.03808629 0.00081190 0.02098051 -0.02551572 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X 0.48938005 -0.41951760 0.04142942 0.16821144 0.20445627 Y 0.19007503 -0.14086439 0.00258967 0.03236867 0.03236238 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X 0.48938005 0.41951760 0.04142942 -0.16821144 0.20445627 Y 0.19007503 0.14086439 0.00258967 -0.03236867 0.03236238 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.00525787 0.01317708 -0.01928957 -0.00540025 -0.01299897 Y -0.07165832 0.05416375 -0.00462143 -0.02369194 -0.02563672 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X -0.00525787 -0.01317708 -0.01928957 0.00540025 -0.01299897 Y -0.07165832 -0.05416375 -0.00462143 0.02369194 -0.02563672 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.27398701 0.19558262 -0.12044993 0.38141138 0.36575324 Y -0.12504168 0.09258338 -0.02678864 0.04616713 0.04148007 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X -0.27398701 -0.19558262 -0.12044993 -0.38141138 0.36575324 Y -0.12504168 -0.09258338 -0.02678864 -0.04616713 0.04148007 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.00010439 0.01565023 -0.07397801 0.14434830 0.12386859 Y -0.02647448 0.03768410 -0.16262619 0.43816411 0.40007138 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.00010439 -0.01565023 -0.07397801 -0.14434830 0.12386859 Y -0.02647448 -0.03768410 -0.16262619 -0.43816411 0.40007138 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X -0.00000054 0.00000000 0.00000085 0.00000000 0.00000024 Y 0.00000035 0.00000000 -0.00000033 0.00000000 0.00000025 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000065 0.00000000 0.00000091 0.00000000 0.00000035 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00034652 0.00000000 -0.00052039 0.00000000 TOTAL 0.00000000 0.00034652 0.00000000 0.00052039 0.00000000 46 47 48 49 50 FREQUENCY: 1819.25 1888.91 1948.25 2038.69 2040.37 IR INTENSITY: 0.44187 0.00000 0.00000 0.00000 0.01563 1 C X 0.10338377 -0.01774299 0.08145802 -0.02483927 -0.02949156 Y -0.02674502 -0.13608672 -0.01854088 -0.02605383 -0.01085222 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X 0.10338377 0.01774299 -0.08145802 0.02483927 -0.02949156 Y -0.02674502 0.13608672 0.01854088 0.02605383 -0.01085222 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.07459312 0.06040215 -0.12201260 0.00181838 -0.00284368 Y -0.05092112 0.07523925 -0.01171547 0.01229013 0.00589563 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.07459312 -0.06040215 0.12201260 -0.00181838 -0.00284368 Y -0.05092112 -0.07523925 0.01171547 -0.01229013 0.00589563 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X -0.04317316 0.02298435 0.11261984 0.00386377 0.01137429 Y 0.07433330 -0.08785633 -0.05412773 -0.01249644 -0.00320501 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X -0.04317316 -0.02298435 -0.11261984 -0.00386377 0.01137429 Y 0.07433330 0.08785633 0.05412773 0.01249644 -0.00320501 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X 0.27423886 -0.13281624 0.12095617 -0.01397019 -0.00189586 Y 0.06902018 0.01705967 0.08695303 0.01004275 0.00947316 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X 0.27423886 0.13281624 -0.12095617 0.01397019 -0.00189586 Y 0.06902018 -0.01705967 -0.08695303 -0.01004275 0.00947316 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X 0.23072774 -0.13504026 -0.09423314 -0.00321896 -0.02203595 Y -0.12897664 0.02009165 0.11876085 -0.01049119 0.02625921 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X 0.23072774 0.13504026 0.09423314 0.00321896 -0.02203595 Y -0.12897664 -0.02009165 -0.11876085 0.01049119 0.02625921 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.01668443 0.01644074 0.00893386 -0.11600126 0.11795046 Y 0.01662778 -0.00187078 -0.00729312 -0.07341946 0.07251457 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X -0.01668443 -0.01644074 -0.00893386 0.11600126 0.11795046 Y 0.01662778 0.00187078 0.00729312 0.07341946 0.07251457 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X -0.02372730 0.06202522 0.00381177 0.13480706 -0.12955721 Y 0.02086936 0.01092549 -0.01169783 -0.03660341 0.03632225 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.02372730 -0.06202522 -0.00381177 -0.13480706 -0.12955721 Y 0.02086936 -0.01092549 0.01169783 0.03660341 0.03632225 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.01570902 -0.02361642 0.00497043 0.09342839 -0.09406073 Y -0.01669356 -0.01607098 0.00604931 0.07761853 -0.07775688 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X -0.01570902 0.02361642 -0.00497043 -0.09342839 -0.09406073 Y -0.01669356 0.01607098 -0.00604931 -0.07761853 -0.07775688 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X 0.06239519 0.07850534 -0.01089733 -0.16797718 0.16951841 Y -0.00654771 -0.00233345 0.00433185 0.06137164 -0.06124622 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X 0.06239519 -0.07850534 0.01089733 0.16797718 0.16951841 Y -0.00654771 0.00233345 -0.00433185 -0.06137164 -0.06124622 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.01331854 -0.00528208 -0.00227363 0.04996127 -0.05090195 Y 0.08610166 0.05575968 -0.02100764 -0.14944564 0.14878961 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.01331854 0.00528208 0.00227363 -0.04996127 -0.05090195 Y 0.08610166 -0.05575968 0.02100764 0.14944564 0.14878961 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X -0.00000046 0.00000000 0.00000000 0.00000000 -0.00000026 Y 0.00000001 0.00000000 0.00000000 0.00000000 -0.00000013 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000046 0.00000000 0.00000000 0.00000000 0.00000029 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.00014317 0.00028309 0.00008024 0.00000000 TOTAL 0.00000000 0.00014317 0.00028309 0.00008024 0.00000000 51 52 53 54 55 FREQUENCY: 3658.18 3659.26 3710.99 3711.08 3715.56 IR INTENSITY: 3.23521 0.00000 0.22789 0.00000 0.03178 1 C X -0.00031835 -0.00041033 -0.00169710 -0.00166245 0.00249397 Y -0.00014518 -0.00012176 0.00051276 0.00053259 0.00095532 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X -0.00031835 0.00041033 -0.00169710 0.00166245 0.00249397 Y -0.00014518 0.00012176 0.00051276 -0.00053259 0.00095532 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X 0.00028545 0.00000406 -0.00008276 0.00035661 0.01707347 Y -0.00144731 -0.00002513 0.00060526 -0.00090993 -0.05033146 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X 0.00028545 -0.00000406 -0.00008276 -0.00035661 0.01707347 Y -0.00144731 0.00002513 0.00060526 0.00090993 -0.05033146 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X 0.00191188 -0.00138430 -0.00082316 0.00096859 0.01385106 Y 0.00255721 -0.00193940 -0.00077859 0.00104669 0.02233174 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.00191188 0.00138430 -0.00082316 -0.00096859 0.01385106 Y 0.00255721 0.00193940 -0.00077859 -0.00104669 0.02233174 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X -0.00606186 0.00009860 0.00243146 -0.00381856 -0.20787632 Y 0.01685119 -0.00062340 -0.00597153 0.01091661 0.56192474 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.00606186 -0.00009860 0.00243146 0.00381856 -0.20787632 Y 0.01685119 0.00062340 -0.00597153 -0.01091661 0.56192474 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X -0.01995824 0.01342392 0.00674597 -0.00794078 -0.18969043 Y -0.02714226 0.01876300 0.00873177 -0.01074923 -0.24075565 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X -0.01995824 -0.01342392 0.00674597 0.00794078 -0.18969043 Y -0.02714226 -0.01876300 0.00873177 0.01074923 -0.24075565 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X 0.00911332 -0.00911362 0.00821666 -0.00827708 -0.00031820 Y -0.01278524 0.01256471 -0.05806876 0.05813833 -0.00014502 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X 0.00911332 0.00911362 0.00821666 0.00827708 -0.00031820 Y -0.01278524 -0.01256471 -0.05806876 -0.05813833 -0.00014502 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X -0.04457748 0.04401421 -0.14084231 0.14107780 -0.00076270 Y 0.20049289 -0.19718702 0.62440716 -0.62526375 0.00124759 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.04457748 -0.04401421 -0.14084231 -0.14107780 -0.00076270 Y 0.20049289 0.19718702 0.62440716 0.62526375 0.00124759 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.03688820 0.03703169 0.01326501 -0.01305587 0.00237577 Y -0.02925663 0.02928387 0.01488532 -0.01476007 0.00088402 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X -0.03688820 -0.03703169 0.01326501 0.01305587 0.00237577 Y -0.02925663 -0.02928387 0.01488532 0.01476007 0.00088402 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.07267243 0.07286505 0.02760884 -0.02726688 0.00379095 Y 0.44022235 -0.44138621 -0.15418136 0.15203297 -0.01774367 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X -0.07267243 -0.07286505 0.02760884 0.02726688 0.00379095 Y 0.44022235 0.44138621 -0.15418136 -0.15203297 -0.01774367 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.45160819 -0.45281527 -0.12072875 0.11836411 -0.02786894 Y -0.14132554 0.14182719 0.03715013 -0.03637526 0.00854095 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X 0.45160819 0.45281527 -0.12072875 -0.11836411 -0.02786894 Y -0.14132554 -0.14182719 0.03715013 0.03637526 0.00854095 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000029 0.00000000 0.00000001 0.00000000 0.00000013 Y 0.00000002 0.00000000 -0.00000003 0.00000000 -0.00000001 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000029 0.00000000 0.00000003 0.00000000 0.00000013 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.00019838 0.00000000 -0.00001412 0.00000000 TOTAL 0.00000000 0.00019838 0.00000000 0.00001412 0.00000000 56 57 58 59 60 FREQUENCY: 3722.64 3741.53 3744.84 3816.54 3816.56 IR INTENSITY: 0.00000 0.17417 0.00000 0.00658 0.00000 1 C X -0.00160744 0.00006322 0.00196700 -0.00027978 -0.00029579 Y -0.00340249 0.00428875 -0.00177847 -0.00007748 -0.00010870 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 C X 0.00160744 0.00006322 -0.00196700 -0.00027978 0.00029579 Y 0.00340249 0.00428875 0.00177847 -0.00007748 0.00010870 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 C X -0.01813043 0.01277985 0.01156910 0.00013949 -0.00019802 Y 0.05198163 -0.02589990 -0.02316375 -0.00012554 0.00025388 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 C X 0.01813043 0.01277985 -0.01156910 0.00013949 0.00019802 Y -0.05198163 -0.02589990 0.02316375 -0.00012554 -0.00025388 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 C X -0.01206947 -0.03486967 -0.03575992 -0.00102078 0.00120427 Y -0.01977377 -0.04152726 -0.04306118 -0.00130392 0.00148476 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.01206947 -0.03486967 0.03575992 -0.00102078 -0.00120427 Y 0.01977377 -0.04152726 0.04306118 -0.00130392 -0.00148476 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 H X 0.21407373 -0.10743656 -0.09453489 -0.00063309 0.00083235 Y -0.57761763 0.28545263 0.25170074 0.00181840 -0.00221564 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 H X -0.21407373 -0.10743656 0.09453489 -0.00063309 -0.00083235 Y 0.57761763 0.28545263 -0.25170074 0.00181840 0.00221564 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 H X 0.16809516 0.37264766 0.38297414 0.01296994 -0.01471280 Y 0.21285330 0.46699794 0.48031390 0.01550852 -0.01760933 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 H X -0.16809516 0.37264766 -0.38297414 0.01296994 0.01471280 Y -0.21285330 0.46699794 -0.48031390 0.01550852 0.01760933 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 C X -0.00017228 0.00007908 0.00012305 0.00049911 -0.00049856 Y 0.00109631 -0.00009264 0.00008597 -0.00207622 0.00208346 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 C X 0.00017228 0.00007908 -0.00012305 0.00049911 0.00049856 Y -0.00109631 -0.00009264 -0.00008597 -0.00207622 -0.00208346 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 H X 0.00293843 0.00095194 0.00141290 -0.00401407 0.00402751 Y -0.01228754 -0.00087869 -0.00206932 0.02694392 -0.02700399 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 H X -0.00293843 0.00095194 -0.00141290 -0.00401407 -0.00402751 Y 0.01228754 -0.00087869 0.00206932 0.02694392 0.02700399 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15 C X -0.00138044 -0.00262059 -0.00274043 0.04325170 -0.04324055 Y -0.00010103 0.00059417 0.00079034 -0.05107956 0.05107389 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 C X 0.00138044 -0.00262059 0.00274043 0.04325170 0.04324055 Y 0.00010103 0.00059417 -0.00079034 -0.05107956 -0.05107389 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 H X -0.00152235 -0.00190041 -0.00152713 -0.07479098 0.07479053 Y 0.00534248 0.00302895 0.00031319 0.47329668 -0.47328123 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18 H X 0.00152235 -0.00190041 0.00152713 -0.07479098 -0.07479053 Y -0.00534248 0.00302895 -0.00031319 0.47329668 0.47328123 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 H X 0.01386499 0.02826546 0.02997556 -0.44064064 0.44053595 Y -0.00442188 -0.00879423 -0.00906198 0.13329213 -0.13325475 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 H X -0.01386499 0.02826546 -0.02997556 -0.44064064 -0.44053595 Y 0.00442188 -0.00879423 0.00906198 0.13329213 0.13325475 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000000 -0.00000030 0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.00000012 0.00000000 -0.00000002 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000032 0.00000000 0.00000002 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000010 0.00000000 0.00021839 0.00000000 -0.00011258 TOTAL 0.00000010 0.00000000 0.00021839 0.00000000 0.00011258 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 376.14022 2576.75033 2952.89056 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.79366 0.69975 0.61062 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.193500 HARTREE/MOLECULE 42468.369895 CM**-1/MOLECULE 121.423284 KCAL/MOL 508.035022 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 5.83124E+07 17.881325 ROT. 3.02793E+05 12.620805 VIB. 2.28108E+02 5.429821 TOT. 4.02762E+15 35.931951 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -44.327 12.472 20.786 169.459 ROT. 3.718 3.718 -31.286 12.472 12.472 117.406 VIB. 522.471 522.471 494.575 102.082 102.082 93.565 TOTAL 529.908 532.387 418.962 127.025 135.340 380.430 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.594 2.981 4.968 40.502 ROT. 0.889 0.889 -7.478 2.981 2.981 28.061 VIB. 124.874 124.874 118.206 24.398 24.398 22.363 TOTAL 126.651 127.244 100.134 30.360 32.347 90.925 ......END OF NORMAL COORDINATE ANALYSIS...... CPU TIME: STEP = 0.07 , TOTAL = 157.8 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 160.8 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 70.10%, TOTAL = 98.12% 1362888 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 13:41:43 LT 19-MAR-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/metadata.txt0000664000175000017500000000070212106006162020753 0ustar noelnoel00000000000000PC-GAMESS v.6.2 build 2068 Windows XP Intel Celeron Original input file created using GaussView with C2h symmetry and saved as Cartesian coordinates. After GeoOpt of this, the final coordinates were used as the input for a single point energy calculations (unrestricted, no sym) and an IR calculation. For the Raman calculation, the $GRAD and $HESS sections were cut from the PUNCH file of the IR calc and pasted into the Raman calc input file. cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp4.inp0000664000175000017500000000027712106006162021053 0ustar noelnoel00000000000000 $contrl scftyp=rhf mplevl=4 runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=sto ngauss=3 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicPCGAMESS/CN_ir.out0000664000175000017500000011006312106006162020157 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3970 * * Compiled on Monday, 14-08-2006, 21:10:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium 4 / Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 14, Stepping 8 CPU Brand String : Genuine Intel(R) CPU T2250 @ 1.73GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB # of cores/package : 2 Operating System successfully passed SSE support test. Warning: this PC GAMESS version was optimized for a different CPU type! The overall performance degradation is expected. For better performance, use Pentium III optimized PC GAMESS version. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 19:35:18 LT 29-NOV-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 ICHARG=-1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>cyanide ion INPUT CARD>cnv 4 INPUT CARD> INPUT CARD> C 6.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD> N 7.0 1.1100000000 0.0000000000 0.0000000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- cyanide ion THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 4 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.000 IYY= 7.962 IZZ= 7.962 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 -1.1295889858 N 7.0 0.0000000000 0.0000000000 0.9680068606 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C N 1 C 0.0000000 1.1100000 * 2 N 1.1100000 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 71.616837 2.707814 ( 0.154329) 1 S 2 13.045096 2.618880 ( 0.535328) 1 S 3 3.530512 0.816191 ( 0.444635) 2 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 2 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 2 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) N 3 S 7 99.106169 3.454881 ( 0.154329) 3 S 8 18.052312 3.341410 ( 0.535328) 3 S 9 4.885660 1.041372 ( 0.444635) 4 L 10 3.780456 -0.193164 ( -0.099967) 1.171553 ( 0.155916) 4 L 11 0.878497 0.258372 ( 0.399513) 0.736704 ( 0.607684) 4 L 12 0.285714 0.194997 ( 0.700115) 0.116706 ( 0.391957) TOTAL NUMBER OF SHELLS = 4 TOTAL NUMBER OF BASIS FUNCTIONS = 10 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = -1 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 20.0229229442 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= -1 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 4, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 6 A2 = 0 B1 = 0 B2 = 0 E = 2 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 324.43% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 MXCPIT = 50 CPTOL =0.10E-04 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 N 2 S 0.000024 0.057317 0.000000 0.000000 0.097245 7 N 2 S 0.063412 0.479472 0.000000 0.000000 0.493792 8 N 2 X 0.000000 0.000000 0.309201 0.000000 0.000000 9 N 2 Y 0.000000 0.000000 0.000000 0.309201 0.000000 10 N 2 Z -0.105127 -0.421426 0.000000 0.000000 -0.301479 6 7 8 9 10 6 N 2 S 1.000000 7 N 2 S 0.235038 1.000000 8 N 2 X 0.000000 0.000000 1.000000 9 N 2 Y 0.000000 0.000000 0.000000 1.000000 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 BARE NUCLEUS HAMILTONIAN INTEGRALS (H=T+V) 1 2 3 4 5 1 C 1 S -21.098773 2 C 1 S -5.106942 -7.968893 3 C 1 X 0.000000 0.000000 -6.634301 4 C 1 Y 0.000000 0.000000 0.000000 -6.634301 5 C 1 Z -0.114318 -1.179348 0.000000 0.000000 -7.494606 6 N 2 S -0.001063 -1.537849 0.000000 0.000000 -2.605076 7 N 2 S -1.330080 -4.422525 0.000000 0.000000 -4.748166 8 N 2 X 0.000000 0.000000 -2.302185 0.000000 0.000000 9 N 2 Y 0.000000 0.000000 0.000000 -2.302185 0.000000 10 N 2 Z 2.200422 3.951709 0.000000 0.000000 3.062587 6 7 8 9 10 6 N 2 S -27.055628 7 N 2 S -6.233669 -9.081046 8 N 2 X 0.000000 0.000000 -7.517458 9 N 2 Y 0.000000 0.000000 0.000000 -7.517458 10 N 2 Z 0.079003 0.941702 0.000000 0.000000 -8.160192 KINETIC ENERGY INTEGRALS 1 2 3 4 5 1 C 1 S 15.891122 2 C 1 S -0.085890 0.472250 3 C 1 X 0.000000 0.000000 1.477728 4 C 1 Y 0.000000 0.000000 0.000000 1.477728 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.477728 6 N 2 S -0.000751 -0.002931 0.000000 0.000000 0.018913 7 N 2 S -0.010476 0.111933 0.000000 0.000000 0.288916 8 N 2 X 0.000000 0.000000 0.176140 0.000000 0.000000 9 N 2 Y 0.000000 0.000000 0.000000 0.176140 0.000000 10 N 2 Z 0.000196 -0.249250 0.000000 0.000000 -0.497493 6 7 8 9 10 6 N 2 S 21.990753 7 N 2 S -0.128416 0.606994 8 N 2 X 0.000000 0.000000 1.899358 9 N 2 Y 0.000000 0.000000 0.000000 1.899358 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 1.899358 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 293.37% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2382 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A1 4=E 5=E 6=A1 7=A1 8=E 9=E 10=A1 ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 267.60% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34414 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 55 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 512 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 291.26%, TOTAL = 275.04% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 20.0229229442 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 21 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 8421 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -90.830113324 -90.830113324 0.480881606 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -90.922238454 -0.092125130 0.105592661 0.055053708 3 2 0 -90.927247496 -0.005009042 0.034287908 0.021287412 4 3 0 -90.928990186 -0.001742691 0.003513413 0.001454615 5 4 0 -90.928992484 -0.000002298 0.000213430 0.000136510 6 5 0 -90.928992514 -0.000000030 0.000070249 0.000022109 7 6 0 -90.928992516 -0.000000002 0.000019267 0.000006827 8 7 0 -90.928992516 0.000000000 0.000002873 0.000001050 9 8 0 -90.928992516 0.000000000 0.000000445 0.000000138 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -90.9289925160 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -14.8094 -10.4536 -0.7503 -0.1289 -0.0161 A1 A1 A1 A1 E 1 C 1 S 0.000407 0.992945 -0.166501 0.180211 0.000000 2 C 1 S -0.012324 0.030832 0.343996 -0.618643 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.536941 5 C 1 Z -0.007943 0.008905 0.195570 0.102259 0.000000 6 N 2 S 0.993635 -0.000778 -0.210513 -0.145731 0.000000 7 N 2 S 0.032245 -0.010009 0.652426 0.685051 0.000000 8 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 2 Y 0.000000 0.000000 0.000000 0.000000 0.693778 10 N 2 Z -0.009486 0.002665 -0.216494 0.527130 0.000000 6 7 8 9 10 -0.0161 0.0409 0.8457 0.8457 1.7619 E A1 E E A1 1 C 1 S 0.000000 0.114650 0.000000 0.000000 0.127892 2 C 1 S 0.000000 -0.619265 0.000000 0.000000 -1.349290 3 C 1 X 0.536941 0.000000 0.904105 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.904105 0.000000 5 C 1 Z 0.000000 0.627766 0.000000 0.000000 -1.358683 6 N 2 S 0.000000 0.012444 0.000000 0.000000 -0.136150 7 N 2 S 0.000000 -0.161132 0.000000 0.000000 1.431245 8 N 2 X 0.693778 0.000000 -0.790179 0.000000 0.000000 9 N 2 Y 0.000000 0.000000 0.000000 -0.790179 0.000000 10 N 2 Z 0.000000 -0.538041 0.000000 0.000000 -1.189029 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 115.85%, TOTAL = 177.49% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -169.6368423032 TWO ELECTRON ENERGY = 58.6849268430 NUCLEAR REPULSION ENERGY = 20.0229229442 ------------------ TOTAL ENERGY = -90.9289925160 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.6849268430 NUCLEUS-ELECTRON POTENTIAL ENERGY = -262.0578896087 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 20.0229229442 ------------------ TOTAL POTENTIAL ENERGY = -183.3500398215 TOTAL KINETIC ENERGY = 92.4210473055 VIRIAL RATIO (V/T) = 1.9838558983 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -52.2669886404 BARE H ENERGY= -169.6368423032 ELECTRONIC ENERGY = -110.9519154718 KINETIC ENERGY= 92.4210473055 N-N REPULSION= 20.0229229442 TOTAL ENERGY= -90.9289925276 SIGMA PART(1+2)= -96.4271140392 (K,V1,2)= 86.5351121522 -227.1868100936 44.2245839022 PI PART(1+2)= -14.5248014326 (K,V1,2)= 5.8859351534 -34.8710795151 14.4603429292 SIGMA SKELETON, ERROR= -76.4041910949 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5663672 5663727 5663772 5663782 5663827 5663837 5663882 5663892 LAST = 5663992 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5663672 5663727 5663730 5663785 5663795 5663797 5663809 5663864 5663874 5663876 LAST = 5663928 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.003289 2.002065 0.703571 0.648804 0.806977 2 2.003289 -0.002065 1.296429 1.351196 1.193023 6 7 2.000000 2.000000 1 0.806977 1.440794 2 1.193023 0.559206 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 C 1 S 2.118567 2 C 1 S -0.103891 1.771288 3 C 1 X 0.000000 0.000000 0.576611 4 C 1 Y 0.000000 0.000000 0.000000 0.576611 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.885874 6 N 2 S 0.000000 -0.000256 0.000000 0.000000 -0.010922 7 N 2 S -0.001722 -0.096175 0.000000 0.000000 0.094955 8 N 2 X 0.000000 0.000000 0.230366 0.000000 0.000000 9 N 2 Y 0.000000 0.000000 0.000000 0.230366 0.000000 10 N 2 Z -0.015138 0.056631 0.000000 0.000000 0.196625 6 7 8 9 10 6 N 2 S 2.106039 7 N 2 S -0.097369 1.844116 8 N 2 X 0.000000 0.000000 0.962657 9 N 2 Y 0.000000 0.000000 0.000000 0.962657 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 1.228640 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99782 1.99733 2 C 1 S 1.62760 1.57832 3 C 1 X 0.80698 0.81644 4 C 1 Y 0.80698 0.81644 5 C 1 Z 1.16653 1.31800 6 N 2 S 1.99749 1.99747 7 N 2 S 1.74381 1.58314 8 N 2 X 1.19302 1.18356 9 N 2 Y 1.19302 1.18356 10 N 2 Z 1.46676 1.52575 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 5.7211707 2 0.6847290 6.9093712 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.405900 6.526519 1 C 6.405900 -0.405900 6.526519 -0.526519 2 N 7.594100 7.473481 2 N 7.594100 -0.594100 7.473481 -0.473481 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.110 2.882 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 2.882 2.882 0.000 2 N 2.882 2.882 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5663772 IEMW = 5663937 IDENSA = 5664612 IDENSB = 5664667 LAST = 5664721 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.477020 0.477020 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 172.22% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 170.65% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34414 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 55 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 512 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 154.40% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 10 TOTAL NUMBER OF ATOMIC ORBITALS = 10 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... # OF WORDS AVAILABLE = 1991866 # OF WORDS NEEDED = 24314 FOR IN MEMORY TRANSFORMATION CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 500 ... END OF INTEGRAL TRANSFORMATION ... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 135.01% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 226.58%, TOTAL = 144.76% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 60792 WORDS REQUIRED, 1991866 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 43 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 125.81% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 21 INDEPENDENT ORBITAL ROTATIONS. CHOOSING IN MEMORY CPHF ALGORITHM -FA- WILL USE 718 WORDS, -TA- WILL USE 1559 WORDS, -FCK- WILL USE 10924 WORDS, -WXY- AND -YA- WILL USE 10695 WORDS, THERE ARE 1991866 WORDS AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 TIME FOR -WXY- = 0.000 TIME FOR -YA- = 0.000 ...... DONE WITH CPHF CONTRIBUTIONS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 123.56% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.185117563 2 N 0.000000000 0.000000000 -0.185117563 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C N X Y Z X Y Z 1 C X-0.088252 0.000000 0.000000 0.088252 0.000000 0.000000 Y 0.000000-0.088252 0.000000 0.000000 0.088252 0.000000 Z 0.000000 0.000000 2.171811 0.000000 0.000000-2.171811 2 N X 0.088252 0.000000 0.000000-0.088252 0.000000 0.000000 Y 0.000000 0.088252 0.000000 0.000000-0.088252 0.000000 Z 0.000000 0.000000-2.171811 0.000000 0.000000 2.171811 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX -2.646367048 0.000000000 0.000000000 D/DY 0.000000000 -2.646367048 0.000000000 D/DZ 0.000000000 0.000000000 -1.354421456 N D/DX -2.156874952 0.000000000 0.000000000 D/DY 0.000000000 -2.156874952 0.000000000 D/DZ 0.000000000 0.000000000 -3.448820544 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 N 14.00307 MODES 1 TO 5 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 600.73 600.73 0.02 0.02 0.02 REDUCED MASS: 12.84814 12.84814 13.00154 13.00154 13.00153 IR INTENSITY: 0.02858 0.02858 0.88725 0.88725 0.88725 1 C X 0.00000000 0.21184035 0.00000000 0.19610456 0.00000000 Y 0.21184035 0.00000000 0.19610456 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.19610456 2 N X 0.00000000 -0.18153764 0.00000000 0.19610456 0.00000000 Y -0.18153764 0.00000000 0.19610456 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.19610456 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 5.09932054 0.00000000 Y 0.00000000 0.00000000 5.09932054 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 5.09932054 TOTAL 0.00000000 0.00000000 5.09932054 5.09932054 5.09932054 ROT. SAYVETZ X 5.33226537 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 -5.33226537 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 5.33226537 5.33226537 0.00000000 0.00000000 0.00000000 6 FREQUENCY: 2980.06 REDUCED MASS: 12.84814 IR INTENSITY: 0.11504 1 C X 0.00000000 Y 0.00000000 Z 0.21184035 2 N X 0.00000000 Y 0.00000000 Z -0.18153764 TRANS. SAYVETZ X 0.00000000 Y 0.00000000 Z 0.00000000 TOTAL 0.00000000 ROT. SAYVETZ X 0.00000000 Y 0.00000000 Z 0.00000000 TOTAL 0.00000000 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 0.00000 28.43305 28.43305 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 0.00000 63.41522 63.41522 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.006789 HARTREE/MOLECULE 1490.031065 CM**-1/MOLECULE 4.260217 KCAL/MOL 17.824747 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 5.21184E+06 15.466443 ROT. 9.78741E+01 4.583682 VIB. 1.00000E+00 0.000001 TOT. 5.10104E+08 20.050125 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -38.340 12.472 20.786 149.380 ROT. 2.479 2.479 -11.363 8.314 8.314 46.425 VIB. 17.825 17.825 17.825 0.001 0.001 0.000 TOTAL 24.022 26.501 -31.878 20.787 29.101 195.805 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -9.164 2.981 4.968 35.703 ROT. 0.592 0.592 -2.716 1.987 1.987 11.096 VIB. 4.260 4.260 4.260 0.000 0.000 0.000 TOTAL 5.741 6.334 -7.619 4.968 6.955 46.799 ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 122.49% I/O STATISTICS: DATA READ TOTAL = 1.419 MB, DATA WRITTEN TOTAL = 0.744 MB 197289 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 19:35:18 LT 29-NOV-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_ir.inp0000664000175000017500000000266512106006162020421 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cnh 2 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_gopt_a.inp0000664000175000017500000000265412106006162021256 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=optimize $END $STATPT OPTTOL=1.0E-4 NSTEP=40 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cnh 2 C 6 -0.29126593 -1.36424454 0.00000000 C 6 -1.32704602 -0.42995272 0.00000000 C 6 -1.03575481 0.93441021 0.00000000 C 6 0.29126593 1.36424454 0.00000000 C 6 1.32704602 0.42995272 0.00000000 C 6 1.03575481 -0.93441021 0.00000000 H 1 -2.37312674 -0.76885967 0.00000000 H 1 -1.85222338 1.67097105 0.00000000 H 1 2.37312674 0.76885967 0.00000000 H 1 1.85222338 -1.67097105 0.00000000 C 6 0.61280896 2.87030233 0.00000000 H 1 1.63138838 3.19801551 0.00000000 C 6 -0.61280896 -2.87030233 0.00000000 H 1 -1.63138838 -3.19801551 0.00000000 C 6 -0.38987895 3.78199526 0.00000000 H 1 -1.41038749 3.46033966 0.00000000 H 1 -0.16025589 4.82706619 0.00000000 C 6 0.38987895 -3.78199526 0.00000000 H 1 1.41038749 -3.46033966 0.00000000 H 1 0.16025589 -4.82706619 0.00000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp4_sdtq.inp0000664000175000017500000000032612106006162022101 0ustar noelnoel00000000000000 $contrl scftyp=rhf mplevl=4 runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=sto ngauss=3 $end $mp4 sdtq=.true. $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicPCGAMESS/C_bigbasis.inp0000664000175000017500000000041712106006162021172 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=ENERGY NPRINT=3 $END $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 NFFUNC=1 DIFFSP=.true. $END $GUESS GUESS=HUCKEL $END $DATA c atom dnh 2 C 6.0 -1.4152533224 0.2302217854 0.0000000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/water_mp3.inp0000664000175000017500000000027712106006162021052 0ustar noelnoel00000000000000 $contrl scftyp=rhf mplevl=3 runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=sto ngauss=3 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_gopt_b.out0000664000175000017500002351525112106006162021307 0ustar noelnoel000000000000001 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.2, build number 2068 * * Compiled on Friday, 21-09-2001, 00:37:32 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2001 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 1, Family 6, Model 8, Stepping 10 CPU Features : CMOV, MMX, SSE Data cache size : L1 16 KB, L2 128 KB Operating system successfully passed SSE support test. EXECUTION OF GAMESS BEGUN 11:57:19 LT 19-MAR-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=optimize NPRINT=3 $END INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=40 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6 -0.29126593 -1.36424454 0.00000000 INPUT CARD> C 6 -1.32704602 -0.42995272 0.00000000 INPUT CARD> C 6 -1.03575481 0.93441021 0.00000000 INPUT CARD> C 6 0.29126593 1.36424454 0.00000000 INPUT CARD> C 6 1.32704602 0.42995272 0.00000000 INPUT CARD> C 6 1.03575481 -0.93441021 0.00000000 INPUT CARD> H 1 -2.37312674 -0.76885967 0.00000000 INPUT CARD> H 1 -1.85222338 1.67097105 0.00000000 INPUT CARD> H 1 2.37312674 0.76885967 0.00000000 INPUT CARD> H 1 1.85222338 -1.67097105 0.00000000 INPUT CARD> C 6 0.61280896 2.87030233 0.00000000 INPUT CARD> H 1 1.63138838 3.19801551 0.00000000 INPUT CARD> C 6 -0.61280896 -2.87030233 0.00000000 INPUT CARD> H 1 -1.63138838 -3.19801551 0.00000000 INPUT CARD> C 6 -0.38987895 3.78199526 0.00000000 INPUT CARD> H 1 -1.41038749 3.46033966 0.00000000 INPUT CARD> H 1 -0.16025589 4.82706619 0.00000000 INPUT CARD> C 6 0.38987895 -3.78199526 0.00000000 INPUT CARD> H 1 1.41038749 -3.46033966 0.00000000 INPUT CARD> H 1 0.16025589 -4.82706619 0.00000000 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 110.383 IYY= 709.625 IZZ= 820.007 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.5811188317 0.5358294268 0.0000000000 C 6.0 2.5811188317 -0.5358294268 0.0000000000 C 6.0 -0.8266570180 2.5031199811 0.0000000000 C 6.0 0.8266570180 -2.5031199811 0.0000000000 C 6.0 1.7546858049 1.9672440476 0.0000000000 C 6.0 -1.7546858049 -1.9672440476 0.0000000000 H 1.0 -1.4782636034 4.4762736832 0.0000000000 H 1.0 1.4782636034 -4.4762736832 0.0000000000 H 1.0 3.1378391795 3.5179901351 0.0000000000 H 1.0 -3.1378391795 -3.5179901351 0.0000000000 C 6.0 5.4305450229 -1.1273583347 0.0000000000 C 6.0 -5.4305450229 1.1273583347 0.0000000000 H 1.0 6.0607049848 -3.0486625318 0.0000000000 H 1.0 -6.0607049848 3.0486625318 0.0000000000 C 6.0 7.1426553416 0.7771566367 0.0000000000 C 6.0 -7.1426553416 -0.7771566367 0.0000000000 H 1.0 6.5239217539 2.7021709984 0.0000000000 H 1.0 -6.5239217539 -2.7021709984 0.0000000000 H 1.0 9.1199745999 0.3544036681 0.0000000000 H 1.0 -9.1199745999 -0.3544036681 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.7899814 * 1.3948984 * 2.4162114 * 2 C 2.7899814 * 0.0000000 2.4162114 * 1.3948984 * 3 C 1.3948984 * 2.4162114 * 0.0000000 2.7899179 * 4 C 2.4162114 * 1.3948984 * 2.7899179 * 0.0000000 5 C 2.4162114 * 1.3948984 * 1.3951117 * 2.4160516 * 6 C 1.3948984 * 2.4162114 * 2.4160516 * 1.3951117 * 7 H 2.1653239 * 3.4130810 1.0996103 * 3.8895282 8 H 3.4130810 2.1653239 * 3.8895282 1.0996103 * 9 H 3.4130810 2.1653239 * 2.1655697 * 3.4128991 10 H 2.1653239 * 3.4130810 3.4128991 2.1655697 * 11 C 4.3299814 1.5400000 * 3.8281485 2.5427231 * 12 C 1.5400000 * 4.3299814 2.5427231 * 3.8281485 13 H 4.9508400 2.2712649 * 4.6812912 2.7847434 * 14 H 2.2712649 * 4.9508400 2.7847434 * 4.6812912 15 C 5.1471845 2.5118672 * 4.3149494 3.7661679 16 C 2.5118672 * 5.1471845 3.7661679 4.3149494 17 H 4.9526807 2.6998591 * 3.8911850 4.0837222 18 H 2.6998591 * 4.9526807 4.0837222 3.8911850 19 H 6.1926967 3.4921348 5.3849463 4.6418395 20 H 3.4921348 6.1926967 4.6418395 5.3849463 C C H H 1 C 2.4162114 * 1.3948984 * 2.1653239 * 3.4130810 2 C 1.3948984 * 2.4162114 * 3.4130810 2.1653239 * 3 C 1.3951117 * 2.4160516 * 1.0996103 * 3.8895282 4 C 2.4160516 * 1.3951117 * 3.8895282 1.0996103 * 5 C 0.0000000 2.7899179 * 2.1655697 * 3.4128991 6 C 2.7899179 * 0.0000000 3.4128991 2.1655697 * 7 H 2.1655697 * 3.4128991 0.0000000 4.9891385 8 H 3.4128991 2.1655697 * 4.9891385 0.0000000 9 H 1.0996103 * 3.8895282 2.4948175 * 4.3205773 10 H 3.8895282 1.0996103 * 4.3205773 2.4948175 * 11 C 2.5427231 * 3.8281485 4.7073678 2.7413099 * 12 C 3.8281485 2.5427231 * 2.7413099 * 4.7073678 13 H 3.4982227 4.1751313 5.6366870 2.5398767 * 14 H 4.1751313 3.4982227 2.5398767 * 5.6366870 15 C 2.9199137 * 4.9271607 4.9642273 4.0881764 16 C 4.9271607 2.9199137 * 4.0881764 4.9642273 17 H 2.5535601 * 5.0296559 4.3373948 4.6431718 18 H 5.0296559 2.5535601 * 4.6431718 4.3373948 19 H 3.9898959 5.8843056 6.0175729 4.7840430 20 H 5.8843056 3.9898959 4.7840430 6.0175729 H H C C 1 C 3.4130810 2.1653239 * 4.3299814 1.5400000 * 2 C 2.1653239 * 3.4130810 1.5400000 * 4.3299814 3 C 2.1655697 * 3.4128991 3.8281485 2.5427231 * 4 C 3.4128991 2.1655697 * 2.5427231 * 3.8281485 5 C 1.0996103 * 3.8895282 2.5427231 * 3.8281485 6 C 3.8895282 1.0996103 * 3.8281485 2.5427231 * 7 H 2.4948175 * 4.3205773 4.7073678 2.7413099 * 8 H 4.3205773 2.4948175 * 2.7413099 * 4.7073678 9 H 0.0000000 4.9891385 2.7413099 * 4.7073678 10 H 4.9891385 0.0000000 4.7073678 2.7413099 * 11 C 2.7413099 * 4.7073678 0.0000000 5.8699814 12 C 4.7073678 2.7413099 * 5.8699814 0.0000000 13 H 3.8036056 4.8739920 1.0700000 * 6.4700002 14 H 4.8739920 3.8036056 6.4700002 1.0700000 * 15 C 2.5680488 * 5.8959193 1.3552000 * 6.6560319 16 C 5.8959193 2.5680488 * 6.6560319 1.3552000 * 17 H 1.8431112 * 6.0807055 2.1074790 * 6.3806864 18 H 6.0807055 1.8431112 * 6.3806864 2.1074790 * 19 H 3.5810181 6.8025408 2.1039378 * 7.7106606 20 H 6.8025408 3.5810181 7.7106606 2.1039378 * H H C C 1 C 4.9508400 2.2712649 * 5.1471845 2.5118672 * 2 C 2.2712649 * 4.9508400 2.5118672 * 5.1471845 3 C 4.6812912 2.7847434 * 4.3149494 3.7661679 4 C 2.7847434 * 4.6812912 3.7661679 4.3149494 5 C 3.4982227 4.1751313 2.9199137 * 4.9271607 6 C 4.1751313 3.4982227 4.9271607 2.9199137 * 7 H 5.6366870 2.5398767 * 4.9642273 4.0881764 8 H 2.5398767 * 5.6366870 4.0881764 4.9642273 9 H 3.8036056 4.8739920 2.5680488 * 5.8959193 10 H 4.8739920 3.8036056 5.8959193 2.5680488 * 11 C 1.0700000 * 6.4700002 1.3552000 * 6.6560319 12 C 6.4700002 1.0700000 * 6.6560319 1.3552000 * 13 H 0.0000000 7.1801758 2.1039377 * 7.0895625 14 H 7.1801758 0.0000000 7.0895625 2.1039377 * 15 C 2.1039377 * 7.0895625 0.0000000 7.6040762 16 C 7.0895625 2.1039377 * 7.6040762 0.0000000 17 H 3.0530664 6.6620218 1.0700000 * 7.4627324 18 H 6.6620218 3.0530664 7.4627324 1.0700000 * 19 H 2.4215275 * 8.1588092 1.0700000 * 8.6266209 20 H 8.1588092 2.4215275 * 8.6266209 1.0700000 * H H H H 1 C 4.9526807 2.6998591 * 6.1926967 3.4921348 2 C 2.6998591 * 4.9526807 3.4921348 6.1926967 3 C 3.8911850 4.0837222 5.3849463 4.6418395 4 C 4.0837222 3.8911850 4.6418395 5.3849463 5 C 2.5535601 * 5.0296559 3.9898959 5.8843056 6 C 5.0296559 2.5535601 * 5.8843056 3.9898959 7 H 4.3373948 4.6431718 6.0175729 4.7840430 8 H 4.6431718 4.3373948 4.7840430 6.0175729 9 H 1.8431112 * 6.0807055 3.5810181 6.8025408 10 H 6.0807055 1.8431112 * 6.8025408 3.5810181 11 C 2.1074790 * 6.3806864 2.1039378 * 7.7106606 12 C 6.3806864 2.1074790 * 7.7106606 2.1039378 * 13 H 3.0530664 6.6620218 2.4215275 * 8.1588092 14 H 6.6620218 3.0530664 8.1588092 2.4215275 * 15 C 1.0700000 * 7.4627324 1.0700000 * 8.6266209 16 C 7.4627324 1.0700000 * 8.6266209 1.0700000 * 17 H 0.0000000 7.4734580 1.8522339 * 8.4349284 18 H 7.4734580 0.0000000 8.4349284 1.8522339 * 19 H 1.8522339 * 8.4349284 0.0000000 9.6594513 20 H 8.4349284 1.8522339 * 9.6594513 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 3 S 1 71.616837 2.707814 ( 0.154329) 3 S 2 13.045096 2.618880 ( 0.535328) 3 S 3 3.530512 0.816191 ( 0.444635) 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 7 71.616837 2.707814 ( 0.154329) 7 S 8 13.045096 2.618880 ( 0.535328) 7 S 9 3.530512 0.816191 ( 0.444635) 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 11 S 13 71.616837 2.707814 ( 0.154329) 11 S 14 13.045096 2.618880 ( 0.535328) 11 S 15 3.530512 0.816191 ( 0.444635) 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 14 S 19 3.425251 0.276934 ( 0.154329) 14 S 20 0.623914 0.267839 ( 0.535328) 14 S 21 0.168855 0.083474 ( 0.444635) H 16 S 22 3.425251 0.276934 ( 0.154329) 16 S 23 0.623914 0.267839 ( 0.535328) 16 S 24 0.168855 0.083474 ( 0.444635) C 19 S 25 71.616837 2.707814 ( 0.154329) 19 S 26 13.045096 2.618880 ( 0.535328) 19 S 27 3.530512 0.816191 ( 0.444635) 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 22 S 31 3.425251 0.276934 ( 0.154329) 22 S 32 0.623914 0.267839 ( 0.535328) 22 S 33 0.168855 0.083474 ( 0.444635) C 25 S 34 71.616837 2.707814 ( 0.154329) 25 S 35 13.045096 2.618880 ( 0.535328) 25 S 36 3.530512 0.816191 ( 0.444635) 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 28 S 40 3.425251 0.276934 ( 0.154329) 28 S 41 0.623914 0.267839 ( 0.535328) 28 S 42 0.168855 0.083474 ( 0.444635) H 30 S 43 3.425251 0.276934 ( 0.154329) 30 S 44 0.623914 0.267839 ( 0.535328) 30 S 45 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 450.5718153685 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 3 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 250.36% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 40 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 10 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3658693633 -0.2835487421 0.0000000000 C 6.0 0.4374480869 -1.3245941461 0.0000000000 C 6.0 -0.9285398075 -1.0410207937 0.0000000000 H 1.0 0.7822634673 -2.3687421945 0.0000000000 H 1.0 -1.6604731056 -1.8616403425 0.0000000000 C 6.0 -2.8737208771 0.5965723824 0.0000000000 H 1.0 -3.2071871923 1.6132828525 0.0000000000 C 6.0 -3.7797307060 -0.4112536112 0.0000000000 H 1.0 -3.4523109680 -1.4299274159 0.0000000000 H 1.0 -4.8260830719 -0.1875423582 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3658693633 0.2835487421 0.0000000000 C 6.0 1.3658693633 -0.2835487421 0.0000000000 C 6.0 -0.4374480869 1.3245941461 0.0000000000 C 6.0 0.4374480869 -1.3245941461 0.0000000000 C 6.0 0.9285398075 1.0410207937 0.0000000000 C 6.0 -0.9285398075 -1.0410207937 0.0000000000 H 1.0 -0.7822634673 2.3687421945 0.0000000000 H 1.0 0.7822634673 -2.3687421945 0.0000000000 H 1.0 1.6604731056 1.8616403425 0.0000000000 H 1.0 -1.6604731056 -1.8616403425 0.0000000000 C 6.0 2.8737208771 -0.5965723824 0.0000000000 C 6.0 -2.8737208771 0.5965723824 0.0000000000 H 1.0 3.2071871923 -1.6132828525 0.0000000000 H 1.0 -3.2071871923 1.6132828525 0.0000000000 C 6.0 3.7797307060 0.4112536112 0.0000000000 C 6.0 -3.7797307060 -0.4112536112 0.0000000000 H 1.0 3.4523109680 1.4299274159 0.0000000000 H 1.0 -3.4523109680 -1.4299274159 0.0000000000 H 1.0 4.8260830719 0.1875423582 0.0000000000 H 1.0 -4.8260830719 -0.1875423582 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000422 0.001097 -0.000228 0.000000 7 C 2 S 0.000422 0.026380 0.041489 -0.008613 0.000000 8 C 2 X -0.001097 -0.041489 -0.060186 0.014609 0.000000 9 C 2 Y 0.000228 0.008613 0.014609 0.007153 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.010186 11 C 3 S 0.000001 0.037972 0.041901 0.046984 0.000000 12 C 3 S 0.037972 0.367203 0.259403 0.290871 0.000000 13 C 3 X -0.041901 -0.259403 -0.025591 -0.269782 0.000000 14 C 3 Y -0.046984 -0.290871 -0.269782 -0.087503 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.215005 16 C 4 S 0.000000 0.001843 0.003166 -0.002823 0.000000 17 C 4 S 0.001843 0.061275 0.067277 -0.059995 0.000000 18 C 4 X -0.003166 -0.067277 -0.055898 0.072732 0.000000 19 C 4 Y 0.002823 0.059995 0.072732 -0.039199 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025661 21 C 5 S 0.000000 0.001843 0.004028 0.001330 0.000000 22 C 5 S 0.001843 0.061275 0.085598 0.028259 0.000000 23 C 5 X -0.004028 -0.085598 -0.106368 -0.043588 0.000000 24 C 5 Y -0.001330 -0.028259 -0.043588 0.011271 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025661 26 C 6 S 0.000001 0.037972 0.019737 -0.059779 0.000000 27 C 6 S 0.037972 0.367203 0.122191 -0.370088 0.000000 28 C 6 X -0.019737 -0.122191 0.161620 0.161689 0.000000 29 C 6 Y 0.059779 0.370088 0.161689 -0.274715 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.215005 31 H 7 S 0.005292 0.095606 0.033318 0.119044 0.000000 32 H 8 S 0.000092 0.006447 0.006727 -0.008306 0.000000 33 H 9 S 0.000092 0.006447 0.009477 0.004942 0.000000 34 H 10 S 0.005292 0.095606 -0.016819 -0.122469 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000293 0.000632 -0.000131 0.000000 37 C 11 X 0.000000 -0.000632 -0.001285 0.000286 0.000000 38 C 11 Y 0.000000 0.000131 0.000286 0.000035 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000094 40 C 12 S 0.000000 0.026599 -0.043673 0.009066 0.000000 41 C 12 S 0.026599 0.298565 -0.329398 0.068382 0.000000 42 C 12 X 0.043673 0.329398 -0.294369 0.095229 0.000000 43 C 12 Y -0.009066 -0.068382 0.095229 0.144586 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.164356 45 H 13 S 0.000000 0.000070 0.000141 -0.000058 0.000000 46 H 14 S 0.004017 0.078519 -0.084363 0.060924 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000013 0.000034 0.000001 0.000000 49 C 15 X 0.000000 -0.000034 -0.000085 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001289 -0.002963 -0.000853 0.000000 53 C 16 S 0.001289 0.049850 -0.072152 -0.020768 0.000000 54 C 16 X 0.002963 0.072152 -0.094101 -0.032963 0.000000 55 C 16 Y 0.000853 0.020768 -0.032963 0.010930 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020418 57 H 17 S 0.000000 0.000070 0.000147 0.000035 0.000000 58 H 18 S 0.001160 0.033303 -0.037425 -0.030735 0.000000 59 H 19 S 0.000000 0.000001 0.000002 0.000000 0.000000 60 H 20 S 0.000067 0.005285 -0.008801 -0.001198 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001843 -0.003166 0.002823 0.000000 12 C 3 S 0.001843 0.061275 -0.067277 0.059995 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0.000002 0.001527 0.002629 -0.001525 0.000000 37 C 11 X -0.000007 -0.002629 -0.004143 0.002699 0.000000 38 C 11 Y 0.000004 0.001525 0.002699 -0.001058 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000508 40 C 12 S 0.000000 0.001146 -0.002657 -0.000794 0.000000 41 C 12 S 0.001146 0.046576 -0.067714 -0.020235 0.000000 42 C 12 X 0.002657 0.067714 -0.088789 -0.032194 0.000000 43 C 12 Y 0.000794 0.020235 -0.032194 0.009324 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.018944 45 H 13 S 0.000000 0.000172 0.000277 -0.000223 0.000000 46 H 14 S 0.000885 0.027779 -0.040863 0.004259 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000309 0.000663 -0.000143 0.000000 49 C 15 X 0.000000 -0.000663 -0.001340 0.000312 0.000000 50 C 15 Y 0.000000 0.000143 0.000312 0.000032 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000100 52 C 16 S 0.000000 0.000003 -0.000011 -0.000006 0.000000 53 C 16 S 0.000003 0.001849 -0.003225 -0.001675 0.000000 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 137.70% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 46280 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=BU 19=AG 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=BU 30=AU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.15 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 119.53% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1386 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1386 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1386 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 268 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 268 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4805 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4805 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1546 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1546 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1546 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1147 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3765 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3765 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 3840 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 3840 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 3840 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 2513 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1188 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1188 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2622 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2622 SCHWARZ INEQUALITY TEST SKIPPED 21587 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354228 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.18 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.18 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 104.18% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 450.5718153685 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -379.430869940 -379.430869940 0.194546753 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -379.752465656 -0.321595716 0.047429364 0.013561986 3 2 0 -379.758900150 -0.006434494 0.019811329 0.004711603 4 3 0 -379.759408604 -0.000508454 0.004376707 0.001905924 5 4 0 -379.759466026 -0.000057422 0.000536432 0.000264588 6 5 0 -379.759467201 -0.000001175 0.000267853 0.000088696 7 6 0 -379.759467331 -0.000000130 0.000043867 0.000018265 8 7 0 -379.759467337 -0.000000006 0.000009307 0.000003809 9 8 0 -379.759467338 -0.000000001 0.000007502 0.000002252 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7594673378 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0393 -11.0392 -11.0289 -11.0288 -11.0288 BU AG BU AG BU 1 C 1 S 0.701330 0.701451 -0.009339 0.013714 -0.010573 2 C 1 S 0.025405 0.025318 -0.004070 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0.423457 23 C 5 X -0.452137 -0.205825 0.198192 0.439002 -0.442562 24 C 5 Y 0.086516 -0.258804 -0.245833 -0.496304 -0.493774 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S -0.037257 0.007324 0.044794 -0.011595 0.055816 27 C 6 S 0.264303 -0.044227 -0.334109 0.088099 -0.423457 28 C 6 X 0.452137 0.205825 0.198192 -0.439002 -0.442562 29 C 6 Y -0.086516 0.258804 -0.245833 0.496304 -0.493774 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S -0.128589 0.065322 -0.109485 -0.020449 -0.257534 32 H 8 S -0.128589 0.065322 0.109485 -0.020449 0.257534 33 H 9 S 0.071817 0.322481 -0.073667 0.027041 0.299389 34 H 10 S 0.071817 0.322481 0.073667 0.027041 -0.299389 35 C 11 S -0.056138 -0.018064 -0.047657 -0.018748 0.016398 36 C 11 S 0.407547 0.162087 0.355718 0.145527 -0.106136 37 C 11 X 0.213727 0.582355 0.265037 0.138291 0.246645 38 C 11 Y 0.607770 -0.173769 0.671355 0.386541 -0.097132 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.056138 -0.018064 0.047657 -0.018748 -0.016398 41 C 12 S 0.407547 0.162087 -0.355718 0.145527 0.106136 42 C 12 X -0.213727 -0.582355 0.265037 -0.138291 0.246645 43 C 12 Y -0.607770 0.173769 0.671355 -0.386541 -0.097132 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.228144 -0.308431 0.265666 0.172955 -0.078669 46 H 14 S 0.228144 -0.308431 -0.265666 0.172955 0.078669 47 C 15 S 0.058941 0.012734 0.062119 0.028124 -0.004682 48 C 15 S -0.435608 -0.096995 -0.469922 -0.222751 0.030322 49 C 15 X 0.546517 -0.236371 0.494375 0.221929 -0.095010 50 C 15 Y 0.277019 0.602548 0.311560 0.180768 0.153826 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.058941 0.012734 -0.062119 0.028124 0.004682 53 C 16 S -0.435608 -0.096995 0.469922 -0.222751 -0.030322 54 C 16 X -0.546517 0.236371 0.494375 -0.221929 -0.095010 55 C 16 Y -0.277019 -0.602548 0.311560 -0.180768 0.153826 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.094539 -0.492882 0.069162 -0.012049 -0.167597 58 H 18 S 0.094539 -0.492882 -0.069162 -0.012049 0.167597 59 H 19 S -0.195191 0.300711 -0.134330 -0.047797 0.071323 60 H 20 S -0.195191 0.300711 0.134330 -0.047797 -0.071323 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.93 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.05 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 88.70%, TOTAL = 97.78% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1409.3458761865 TWO ELECTRON ENERGY = 579.0145934801 NUCLEAR REPULSION ENERGY = 450.5718153685 ------------------ TOTAL ENERGY = -379.7594673378 ELECTRON-ELECTRON POTENTIAL ENERGY = 579.0145934801 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1785.9242210779 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 450.5718153685 ------------------ TOTAL POTENTIAL ENERGY = -756.3378122292 TOTAL KINETIC ENERGY = 376.5783448914 VIRIAL RATIO (V/T) = 2.0084474386 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.3166909649 BARE H ENERGY= -1409.3458761865 ELECTRONIC ENERGY = -830.3312835757 KINETIC ENERGY= 376.5783448914 N-N REPULSION= 450.5718153685 TOTAL ENERGY= -379.7594682072 SIGMA PART(1+2)= -747.8637876346 (K,V1,2)= 364.0504821029 -1611.7947041622 499.8804344247 PI PART(1+2)= -82.4674959411 (K,V1,2)= 12.5278627886 -174.1295169158 79.1341581860 SIGMA SKELETON, ERROR= -297.2919722660 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000914 1.001193 -0.000359 -0.000051 -0.000169 2 1.000914 1.001193 -0.000359 -0.000051 -0.000169 3 -0.000380 -0.000532 0.953899 0.494240 0.008110 4 -0.000380 -0.000532 0.953899 0.494240 0.008110 5 -0.000409 -0.000546 0.037830 0.012005 0.001388 6 -0.000409 -0.000546 0.037830 0.012005 0.001388 7 0.000000 -0.000001 -0.000434 -0.000222 -0.000005 8 0.000000 -0.000001 -0.000434 -0.000222 -0.000005 9 0.000000 0.000000 -0.000022 -0.000007 0.000000 10 0.000000 0.000000 -0.000022 -0.000007 0.000000 11 -0.000128 -0.000116 0.009093 0.494419 0.991498 12 -0.000128 -0.000116 0.009093 0.494419 0.991498 13 0.000000 0.000000 -0.000004 -0.000248 -0.000509 14 0.000000 0.000000 -0.000004 -0.000248 -0.000509 15 0.000001 0.000001 -0.000003 -0.000136 -0.000312 16 0.000001 0.000001 -0.000003 -0.000136 -0.000312 17 0.000000 0.000000 0.000000 0.000000 -0.000001 18 0.000000 0.000000 0.000000 0.000000 -0.000001 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000602 -0.000389 -0.000534 0.000001 0.000001 2 -0.000602 -0.000389 -0.000534 0.000001 0.000001 3 0.489706 0.038820 0.017045 0.000000 0.000000 4 0.489706 0.038820 0.017045 0.000000 0.000000 5 0.005624 0.961638 0.983376 0.000003 0.000003 6 0.005624 0.961638 0.983376 0.000003 0.000003 7 -0.000236 -0.000011 -0.000003 0.000000 0.000000 8 -0.000236 -0.000011 -0.000003 0.000000 0.000000 9 -0.000006 -0.000430 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0.061818 0.005644 9 0.017438 0.010334 0.000333 0.047912 0.015237 10 0.017438 0.010334 0.000333 0.047912 0.015237 11 0.059187 0.308219 0.357325 0.004755 0.144459 12 0.059187 0.308219 0.357325 0.004755 0.144459 13 0.004357 0.032492 0.042784 0.000825 0.012139 14 0.004357 0.032492 0.042784 0.000825 0.012139 15 0.017739 0.193149 0.363863 0.003050 0.257730 16 0.017739 0.193149 0.363863 0.003050 0.257730 17 0.002238 0.023278 0.043757 0.001655 0.032604 18 0.002238 0.023278 0.043757 0.001655 0.032604 19 0.000888 0.016747 0.043574 0.000270 0.049185 20 0.000888 0.016747 0.043574 0.000270 0.049185 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.191915 0.228026 0.062780 0.116788 0.104087 2 0.191915 0.228026 0.062780 0.116788 0.104087 3 0.137030 0.264832 0.035416 0.162562 0.157505 4 0.137030 0.264832 0.035416 0.162562 0.157505 5 0.172142 0.218795 0.034779 0.209798 0.107132 6 0.172142 0.218795 0.034779 0.209798 0.107132 7 0.006052 0.118571 0.006983 0.036138 0.074318 8 0.006052 0.118571 0.006983 0.036138 0.074318 9 0.073313 0.019057 0.013695 0.099121 0.037977 10 0.073313 0.019057 0.013695 0.099121 0.037977 11 0.156234 0.043875 0.276285 0.107294 0.182487 12 0.156234 0.043875 0.276285 0.107294 0.182487 13 0.041491 0.001169 0.144679 0.071569 0.079493 14 0.041491 0.001169 0.144679 0.071569 0.079493 15 0.128547 0.066374 0.241040 0.117754 0.148879 16 0.128547 0.066374 0.241040 0.117754 0.148879 17 0.056889 0.004689 0.120219 0.036266 0.096468 18 0.056889 0.004689 0.120219 0.036266 0.096468 19 0.036386 0.034612 0.064125 0.042709 0.011654 20 0.036386 0.034612 0.064125 0.042709 0.011654 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.121334 0.098203 0.237648 0.012745 0.027431 2 0.121334 0.098203 0.237648 0.012745 0.027431 3 0.118983 0.155665 0.176218 0.038455 0.328171 4 0.118983 0.155665 0.176218 0.038455 0.328171 5 0.085885 0.240040 0.170627 0.082149 0.260977 6 0.085885 0.240040 0.170627 0.082149 0.260977 7 0.016370 0.149672 0.064391 0.000505 0.154579 8 0.016370 0.149672 0.064391 0.000505 0.154579 9 0.001746 0.225830 0.003101 0.043083 0.131219 10 0.001746 0.225830 0.003101 0.043083 0.131219 11 0.185195 0.011579 0.095803 0.216231 0.035566 12 0.185195 0.011579 0.095803 0.216231 0.035566 13 0.064535 0.014943 0.000010 0.058196 0.005447 14 0.064535 0.014943 0.000010 0.058196 0.005447 15 0.237034 0.047928 0.148324 0.351386 0.038118 16 0.237034 0.047928 0.148324 0.351386 0.038118 17 0.021999 0.019203 0.097042 0.000373 0.016354 18 0.021999 0.019203 0.097042 0.000373 0.016354 19 0.146919 0.036937 0.006836 0.196877 0.002137 20 0.146919 0.036937 0.006836 0.196877 0.002137 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.034774 0.108503 0.338103 0.241430 0.230642 2 0.034774 0.108503 0.338103 0.241430 0.230642 3 0.074288 0.118846 0.287175 0.018256 0.192903 4 0.074288 0.118846 0.287175 0.018256 0.192903 5 0.036238 0.090890 0.287305 0.064342 0.198202 6 0.036238 0.090890 0.287305 0.064342 0.198202 7 0.053360 0.000858 0.000000 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-0.052311 0.794404 54 C 16 X 0.000000 0.000000 0.000000 0.612293 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.614463 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.007302 0.143504 0.023969 0.236614 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.007222 0.142133 0.249544 0.010980 56 57 58 59 60 56 C 16 Z 0.833187 57 H 17 S 0.000000 0.593976 58 H 18 S 0.000000 0.000000 0.593976 59 H 19 S 0.000000 -0.022595 0.000000 0.592251 60 H 20 S 0.000000 0.000000 -0.022595 0.000000 0.592251 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99276 1.98626 2 C 1 S 1.13214 1.03573 3 C 1 X 0.92959 0.97354 4 C 1 Y 0.95164 1.00458 5 C 1 Z 0.99254 0.99175 6 C 2 S 1.99276 1.98626 7 C 2 S 1.13214 1.03573 8 C 2 X 0.92959 0.97354 9 C 2 Y 0.95164 1.00458 10 C 2 Z 0.99254 0.99175 11 C 3 S 1.99279 1.98663 12 C 3 S 1.13919 1.02821 13 C 3 X 0.95436 1.00798 14 C 3 Y 0.97138 1.00618 15 C 3 Z 1.00402 1.00427 16 C 4 S 1.99279 1.98663 17 C 4 S 1.13919 1.02821 18 C 4 X 0.95436 1.00798 19 C 4 Y 0.97138 1.00618 20 C 4 Z 1.00402 1.00427 21 C 5 S 1.99279 1.98663 22 C 5 S 1.13791 1.02804 23 C 5 X 0.96357 1.00845 24 C 5 Y 0.96425 1.00824 25 C 5 Z 1.00263 1.00294 26 C 6 S 1.99279 1.98663 27 C 6 S 1.13791 1.02804 28 C 6 X 0.96357 1.00845 29 C 6 Y 0.96425 1.00824 30 C 6 Z 1.00263 1.00294 31 H 7 S 0.93983 0.97058 32 H 8 S 0.93983 0.97058 33 H 9 S 0.93753 0.96692 34 H 10 S 0.93753 0.96692 35 C 11 S 1.99296 1.98660 36 C 11 S 1.16122 1.04896 37 C 11 X 0.93436 0.98124 38 C 11 Y 0.98025 1.01776 39 C 11 Z 0.98824 0.98801 40 C 12 S 1.99296 1.98660 41 C 12 S 1.16122 1.04896 42 C 12 X 0.93436 0.98124 43 C 12 Y 0.98025 1.01776 44 C 12 Z 0.98824 0.98801 45 H 13 S 0.93604 0.96889 46 H 14 S 0.93604 0.96889 47 C 15 S 1.99292 1.98698 48 C 15 S 1.15831 1.03102 49 C 15 X 0.98632 1.02287 50 C 15 Y 0.98634 1.02658 51 C 15 Z 1.01257 1.01303 52 C 16 S 1.99292 1.98698 53 C 16 S 1.15831 1.03102 54 C 16 X 0.98632 1.02287 55 C 16 Y 0.98634 1.02658 56 C 16 Z 1.01257 1.01303 57 H 17 S 0.93513 0.96407 58 H 18 S 0.93513 0.96407 59 H 19 S 0.93641 0.96706 60 H 20 S 0.93641 0.96706 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7683385 2 -0.0113199 4.7683385 3 0.5026262 -0.0297707 4.7816975 4 -0.0297707 0.5026262 -0.0108762 4.7816975 5 -0.0300691 0.5046242 0.5089437 -0.0309969 4.7838248 6 0.5046242 -0.0300691 -0.0309969 0.5089437 -0.0109297 7 -0.0252994 0.0013247 0.3910251 0.0000304 -0.0249354 8 0.0013247 -0.0252994 0.0000304 0.3910251 0.0013155 9 0.0013271 -0.0248134 -0.0248270 0.0013155 0.3922027 10 -0.0248134 0.0013271 0.0013155 -0.0248270 0.0000294 11 0.0000177 0.3923126 0.0007565 -0.0266810 -0.0249137 12 0.3923126 0.0000177 -0.0266810 0.0007565 0.0007875 13 -0.0000007 -0.0212950 -0.0000135 -0.0021519 0.0008751 14 -0.0212950 -0.0000007 -0.0021519 -0.0000135 0.0000044 15 -0.0000003 -0.0262513 0.0000374 0.0006168 -0.0066166 16 -0.0262513 -0.0000003 0.0006168 0.0000374 -0.0000072 17 -0.0000008 -0.0043734 0.0000027 0.0000273 -0.0030506 18 -0.0043734 -0.0000008 0.0000273 0.0000027 -0.0000010 19 0.0000000 0.0012846 0.0000000 -0.0000150 0.0000599 20 0.0012846 0.0000000 -0.0000150 0.0000000 0.0000001 6 7 8 9 10 6 4.7838248 7 0.0013155 0.6030153 8 -0.0249354 0.0000017 0.6030153 9 0.0000294 -0.0035381 -0.0000313 0.6042429 10 0.3922027 -0.0000313 -0.0035381 0.0000017 0.6042429 11 0.0007875 -0.0000138 -0.0035971 -0.0034124 -0.0000138 12 -0.0249137 -0.0035971 -0.0000138 -0.0000138 -0.0034124 13 0.0000044 0.0000003 0.0004943 0.0000268 -0.0000004 14 0.0008751 0.0004943 0.0000003 -0.0000004 0.0000268 15 -0.0000072 0.0000006 0.0000303 -0.0032228 0.0000001 16 -0.0066166 0.0000303 0.0000006 0.0000001 -0.0032228 17 -0.0000010 0.0000052 0.0000011 -0.0017655 0.0000000 18 -0.0030506 0.0000011 0.0000052 0.0000000 -0.0017655 19 0.0000001 0.0000000 -0.0000018 0.0000098 0.0000000 20 0.0000599 -0.0000018 0.0000000 0.0000000 0.0000098 11 12 13 14 15 11 4.7918604 12 0.0000001 4.7918604 13 0.3940948 0.0000000 0.5940881 14 0.0000000 0.3940948 0.0000000 0.5940881 15 0.5872900 0.0000000 -0.0276394 0.0000000 4.8200073 16 0.0000000 0.5872900 0.0000000 -0.0276394 0.0000000 17 -0.0258199 0.0000000 0.0019427 0.0000000 0.3967848 18 0.0000000 -0.0258199 0.0000000 0.0019427 0.0000000 19 -0.0256337 0.0000000 -0.0043840 0.0000000 0.3954351 20 0.0000000 -0.0256337 0.0000000 -0.0043840 0.0000000 16 17 18 19 20 16 4.8200073 17 0.0000000 0.5939756 18 0.3967848 0.0000000 0.5939756 19 0.0000000 -0.0225946 0.0000000 0.5922507 20 0.3954351 0.0000000 -0.0225946 0.0000000 0.5922507 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.998662 5.991850 1 C 5.998662 0.001338 5.991850 0.008150 2 C 5.998662 5.991850 2 C 5.998662 0.001338 5.991850 0.008150 3 C 6.061747 6.033275 3 C 6.061747 -0.061747 6.033275 -0.033275 4 C 6.061747 6.033275 4 C 6.061747 -0.061747 6.033275 -0.033275 5 C 6.061147 6.034292 5 C 6.061147 -0.061147 6.034292 -0.034292 6 C 6.061147 6.034292 6 C 6.061147 -0.061147 6.034292 -0.034292 7 H 0.939828 0.970581 7 H 0.939828 0.060172 0.970581 0.029419 8 H 0.939828 0.970581 8 H 0.939828 0.060172 0.970581 0.029419 9 H 0.937531 0.966921 9 H 0.937531 0.062469 0.966921 0.033079 10 H 0.937531 0.966921 10 H 0.937531 0.062469 0.966921 0.033079 11 C 6.057034 6.022577 11 C 6.057034 -0.057034 6.022577 -0.022577 12 C 6.057034 6.022577 12 C 6.057034 -0.057034 6.022577 -0.022577 13 H 0.936042 0.968894 13 H 0.936042 0.063958 0.968894 0.031106 14 H 0.936042 0.968894 14 H 0.936042 0.063958 0.968894 0.031106 15 C 6.136465 6.080482 15 C 6.136465 -0.136465 6.080482 -0.080482 16 C 6.136465 6.080482 16 C 6.136465 -0.136465 6.080482 -0.080482 17 H 0.935134 0.964067 17 H 0.935134 0.064866 0.964067 0.035933 18 H 0.935134 0.964067 18 H 0.935134 0.064866 0.964067 0.035933 19 H 0.936411 0.967061 19 H 0.936411 0.063589 0.967061 0.032939 20 H 0.936411 0.967061 20 H 0.936411 0.063589 0.967061 0.032939 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.790 0.103 1 3 1.395 1.398 1 6 1.395 1.399 1 12 1.540 1.019 2 4 1.395 1.398 2 5 1.395 1.399 2 11 1.540 1.019 3 4 2.790 0.108 3 5 1.395 1.446 3 7 1.100 0.970 4 6 1.395 1.446 4 8 1.100 0.970 5 6 2.790 0.110 5 9 1.100 0.965 6 10 1.100 0.965 11 13 1.070 0.971 11 15 1.355 1.944 12 14 1.070 0.971 12 16 1.355 1.944 15 17 1.070 0.972 15 19 1.070 0.978 16 18 1.070 0.972 16 20 1.070 0.978 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.977 3.977 0.000 2 C 3.977 3.977 0.000 3 C 3.977 3.977 0.000 4 C 3.977 3.977 0.000 5 C 3.977 3.977 0.000 6 C 3.977 3.977 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.969 3.969 0.000 12 C 3.969 3.969 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.972 3.972 0.000 16 C 3.972 3.972 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 97.84% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 97.84% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.68 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 91.31%, TOTAL = 96.49% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22378 BLOCKS, COMPUTED 31932 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.73 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 3.05 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 89.64%, TOTAL = 93.19% NSERCH= 0 ENERGY= -379.7594673 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0360276 -0.0136341 0.0000000 2 C 6.0 -0.0360276 0.0136341 0.0000000 3 C 6.0 -0.0111328 -0.0063628 0.0000000 4 C 6.0 0.0111328 0.0063628 0.0000000 5 C 6.0 0.0096905 -0.0110513 0.0000000 6 C 6.0 -0.0096905 0.0110513 0.0000000 7 H 1.0 -0.0043571 0.0145568 0.0000000 8 H 1.0 0.0043571 -0.0145568 0.0000000 9 H 1.0 0.0161724 0.0118086 0.0000000 10 H 1.0 -0.0161724 -0.0118086 0.0000000 11 C 6.0 -0.0086937 -0.0798938 0.0000000 12 C 6.0 0.0086937 0.0798938 0.0000000 13 H 1.0 0.0019093 0.0141184 0.0000000 14 H 1.0 -0.0019093 -0.0141184 0.0000000 15 C 6.0 0.0461364 0.0645709 0.0000000 16 C 6.0 -0.0461364 -0.0645709 0.0000000 17 H 1.0 -0.0081396 -0.0081107 0.0000000 18 H 1.0 0.0081396 0.0081107 0.0000000 19 H 1.0 -0.0112327 -0.0038199 0.0000000 20 H 1.0 0.0112327 0.0038199 0.0000000 MAXIMUM GRADIENT = 0.0798938 RMS GRADIENT = 0.0228973 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.531994 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25781507 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3981168166 -0.2957522953 0.0000000000 C 6.0 0.4274833884 -1.3302893217 0.0000000000 C 6.0 -0.9198660898 -1.0509125697 0.0000000000 H 1.0 0.7783631792 -2.3557116398 0.0000000000 H 1.0 -1.6459962894 -1.8510698773 0.0000000000 C 6.0 -2.8815023738 0.5250612776 0.0000000000 H 1.0 -3.2054780586 1.6259209459 0.0000000000 C 6.0 -3.7384350696 -0.3534576660 0.0000000000 H 1.0 -3.4595971683 -1.4371877266 0.0000000000 H 1.0 -4.8361380537 -0.1909617457 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3981168166 0.2957522953 0.0000000000 C 6.0 1.3981168166 -0.2957522953 0.0000000000 C 6.0 -0.4274833884 1.3302893217 0.0000000000 C 6.0 0.4274833884 -1.3302893217 0.0000000000 C 6.0 0.9198660898 1.0509125697 0.0000000000 C 6.0 -0.9198660898 -1.0509125697 0.0000000000 H 1.0 -0.7783631792 2.3557116398 0.0000000000 H 1.0 0.7783631792 -2.3557116398 0.0000000000 H 1.0 1.6459962894 1.8510698773 0.0000000000 H 1.0 -1.6459962894 -1.8510698773 0.0000000000 C 6.0 2.8815023738 -0.5250612776 0.0000000000 C 6.0 -2.8815023738 0.5250612776 0.0000000000 H 1.0 3.2054780586 -1.6259209459 0.0000000000 H 1.0 -3.2054780586 1.6259209459 0.0000000000 C 6.0 3.7384350696 0.3534576660 0.0000000000 C 6.0 -3.7384350696 -0.3534576660 0.0000000000 H 1.0 3.4595971683 1.4371877266 0.0000000000 H 1.0 -3.4595971683 -1.4371877266 0.0000000000 H 1.0 4.8361380537 0.1909617457 0.0000000000 H 1.0 -4.8361380537 -0.1909617457 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8581113 * 1.4185895 * 2.4447551 * 2 C 2.8581113 * 0.0000000 2.4447551 * 1.4185895 * 3 C 1.4185895 * 2.4447551 * 0.0000000 2.7945745 * 4 C 2.4447551 * 1.4185895 * 2.7945745 * 0.0000000 5 C 2.4378908 * 1.4290661 * 1.3760094 * 2.4315763 * 6 C 1.4290661 * 2.4378908 * 2.4315763 * 1.3760094 * 7 H 2.1511688 * 3.4303537 1.0837931 * 3.8782301 8 H 3.4303537 2.1511688 * 3.8782301 1.0837931 * 9 H 3.4184262 2.1610853 * 2.1378799 * 3.4067316 10 H 2.1610853 * 3.4184262 3.4067316 2.1378799 * 11 C 4.3576227 1.5010048 * 3.7936411 2.5827507 * 12 C 1.5010048 * 4.3576227 2.5827507 * 3.7936411 13 H 4.9885783 2.2440818 * 4.6837579 2.7936808 * 14 H 2.2440818 * 4.9885783 2.7936808 * 4.6837579 15 C 5.1368760 2.4286958 * 4.2789107 3.7144858 16 C 2.4286958 * 5.1368760 3.7144858 4.2789107 17 H 4.9900160 2.6930990 * 3.8885502 4.1051971 18 H 2.6930990 * 4.9900160 4.1051971 3.8885502 19 H 6.2351355 3.4723019 5.3855156 4.6637368 20 H 3.4723019 6.2351355 4.6637368 5.3855156 C C H H 1 C 2.4378908 * 1.4290661 * 2.1511688 * 3.4303537 2 C 1.4290661 * 2.4378908 * 3.4303537 2.1511688 * 3 C 1.3760094 * 2.4315763 * 1.0837931 * 3.8782301 4 C 2.4315763 * 1.3760094 * 3.8782301 1.0837931 * 5 C 0.0000000 2.7932568 * 2.1416076 * 3.4095618 6 C 2.7932568 * 0.0000000 3.4095618 2.1416076 * 7 H 2.1416076 * 3.4095618 0.0000000 4.9619458 8 H 3.4095618 2.1416076 * 4.9619458 0.0000000 9 H 1.0805169 * 3.8736484 2.4763243 * 4.2953228 10 H 3.8736484 1.0805169 * 4.2953228 2.4763243 * 11 C 2.5162890 * 3.8375672 4.6576248 2.7882746 * 12 C 3.8375672 2.5162890 * 2.7882746 * 4.6576248 13 H 3.5198664 4.1652250 5.6324408 2.5344587 * 14 H 4.1652250 3.5198664 2.5344587 * 5.6324408 15 C 2.9035796 * 4.8653906 4.9406971 4.0126829 16 C 4.8653906 2.9035796 * 4.0126829 4.9406971 17 H 2.5689380 * 5.0368980 4.3363572 4.6449006 18 H 5.0368980 2.5689380 * 4.6449006 4.3363572 19 H 4.0095762 5.8884493 6.0173720 4.7907288 20 H 5.8884493 4.0095762 4.7907288 6.0173720 H H C C 1 C 3.4184262 2.1610853 * 4.3576227 1.5010048 * 2 C 2.1610853 * 3.4184262 1.5010048 * 4.3576227 3 C 2.1378799 * 3.4067316 3.7936411 2.5827507 * 4 C 3.4067316 2.1378799 * 2.5827507 * 3.7936411 5 C 1.0805169 * 3.8736484 2.5162890 * 3.8375672 6 C 3.8736484 1.0805169 * 3.8375672 2.5162890 * 7 H 2.4763243 * 4.2953228 4.6576248 2.7882746 * 8 H 4.2953228 2.4763243 * 2.7882746 * 4.6576248 9 H 0.0000000 4.9540947 2.6781476 * 4.7176841 10 H 4.9540947 0.0000000 4.7176841 2.6781476 * 11 C 2.6781476 * 4.7176841 0.0000000 5.8578990 12 C 4.7176841 2.6781476 * 5.8578990 0.0000000 13 H 3.8107018 4.8566959 1.1475418 * 6.4558543 14 H 4.8566959 3.8107018 6.4558543 1.1475418 * 15 C 2.5731581 * 5.8182508 1.2272445 * 6.6221612 16 C 5.8182508 2.5731581 * 6.6221612 1.2272445 * 17 H 1.8602276 * 6.0728677 2.0456331 * 6.4063654 18 H 6.0728677 1.8602276 * 6.4063654 2.0456331 * 19 H 3.5962430 6.7961724 2.0816555 * 7.7248687 20 H 6.7961724 3.5962430 7.7248687 2.0816555 * H H C C 1 C 4.9885783 2.2440818 * 5.1368760 2.4286958 * 2 C 2.2440818 * 4.9885783 2.4286958 * 5.1368760 3 C 4.6837579 2.7936808 * 4.2789107 3.7144858 4 C 2.7936808 * 4.6837579 3.7144858 4.2789107 5 C 3.5198664 4.1652250 2.9035796 * 4.8653906 6 C 4.1652250 3.5198664 4.8653906 2.9035796 * 7 H 5.6324408 2.5344587 * 4.9406971 4.0126829 8 H 2.5344587 * 5.6324408 4.0126829 4.9406971 9 H 3.8107018 4.8566959 2.5731581 * 5.8182508 10 H 4.8566959 3.8107018 5.8182508 2.5731581 * 11 C 1.1475418 * 6.4558543 1.2272445 * 6.6221612 12 C 6.4558543 1.1475418 * 6.6221612 1.2272445 * 13 H 0.0000000 7.1885210 2.0498739 * 7.0595391 14 H 7.1885210 0.0000000 7.0595391 2.0498739 * 15 C 2.0498739 * 7.0595391 0.0000000 7.5102141 16 C 7.0595391 2.0498739 * 7.5102141 0.0000000 17 H 3.0736316 6.6677468 1.1190270 * 7.4174173 18 H 6.6677468 3.0736316 7.4174173 1.1190270 * 19 H 2.4413346 * 8.1686411 1.1096652 * 8.5918390 20 H 8.1686411 2.4413346 * 8.5918390 1.1096652 * H H H H 1 C 4.9900160 2.6930990 * 6.2351355 3.4723019 2 C 2.6930990 * 4.9900160 3.4723019 6.2351355 3 C 3.8885502 4.1051971 5.3855156 4.6637368 4 C 4.1051971 3.8885502 4.6637368 5.3855156 5 C 2.5689380 * 5.0368980 4.0095762 5.8884493 6 C 5.0368980 2.5689380 * 5.8884493 4.0095762 7 H 4.3363572 4.6449006 6.0173720 4.7907288 8 H 4.6449006 4.3363572 4.7907288 6.0173720 9 H 1.8602276 * 6.0728677 3.5962430 6.7961724 10 H 6.0728677 1.8602276 * 6.7961724 3.5962430 11 C 2.0456331 * 6.4063654 2.0816555 * 7.7248687 12 C 6.4063654 2.0456331 * 7.7248687 2.0816555 * 13 H 3.0736316 6.6677468 2.4413346 * 8.1686411 14 H 6.6677468 3.0736316 8.1686411 2.4413346 * 15 C 1.1190270 * 7.4174173 1.1096652 * 8.5918390 16 C 7.4174173 1.1190270 * 8.5918390 1.1096652 * 17 H 0.0000000 7.4924819 1.8568640 * 8.4539987 18 H 7.4924819 0.0000000 8.4539987 1.8568640 * 19 H 1.8568640 * 8.4539987 0.0000000 9.6798136 20 H 8.4539987 1.8568640 * 9.6798136 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 93.33% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 879 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1378 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1378 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1378 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3954 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 231 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 231 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4765 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4765 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1495 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1495 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1495 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1122 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3685 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3685 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 3718 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 3718 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 3718 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 2755 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2172 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2172 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3600 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3600 SCHWARZ INEQUALITY TEST SKIPPED 21473 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355176 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.22 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 94.41% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.3910098797 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-04 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.725437669 -379.725437669 0.030902189 0.016465733 2 1 0 -379.730202308 -0.004764639 0.011515723 0.002997259 3 2 0 -379.730505732 -0.000303424 0.002075473 0.000559394 4 3 0 -379.730513858 -0.000008126 0.000624003 0.000244519 5 4 0 -379.730514856 -0.000000998 0.000122683 0.000048653 6 5 0 -379.730514909 -0.000000053 0.000044924 0.000019402 7 6 0 -379.730514916 -0.000000007 0.000013905 0.000003139 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7305149162 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0402 -11.0401 -11.0375 -11.0375 -11.0293 BU AG BU AG BU 1 C 1 S 0.700737 0.700715 -0.033882 0.035600 -0.005771 2 C 1 S 0.025327 0.025239 0.002898 -0.002820 -0.004817 3 C 1 X 0.000543 0.000323 -0.002964 0.002941 -0.002079 4 C 1 Y -0.000245 -0.000204 0.000237 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20 S -0.301399 -0.041859 -0.104081 -0.059666 0.073840 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.70 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.74 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 94.73%, TOTAL = 94.44% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1414.6211982415 TWO ELECTRON ENERGY = 581.4996734456 NUCLEAR REPULSION ENERGY = 453.3910098797 ------------------ TOTAL ENERGY = -379.7305149162 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.4996734456 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1791.5197377132 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.3910098797 ------------------ TOTAL POTENTIAL ENERGY = -756.6290543879 TOTAL KINETIC ENERGY = 376.8985394717 VIRIAL RATIO (V/T) = 2.0075138934 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6218149616 BARE H ENERGY= -1414.6211982415 ELECTRONIC ENERGY = -833.1215066015 KINETIC ENERGY= 376.8985394717 N-N REPULSION= 453.3910098797 TOTAL ENERGY= -379.7304967219 SIGMA PART(1+2)= -750.1457459006 (K,V1,2)= 364.4337105268 -1616.6022210631 502.0227646357 PI PART(1+2)= -82.9757607009 (K,V1,2)= 12.4648289449 -174.9175166500 79.4769270042 SIGMA SKELETON, ERROR= -296.7547360210 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999124 0.999001 0.001869 0.002113 -0.000467 2 0.999124 0.999001 0.001869 0.002113 -0.000467 3 -0.000479 -0.000546 -0.000002 0.000000 0.994892 4 -0.000479 -0.000546 -0.000002 0.000000 0.994892 5 -0.000508 -0.000553 0.000001 0.000005 0.006059 6 -0.000508 -0.000553 0.000001 0.000005 0.006059 7 0.000000 0.000000 0.000000 0.000000 -0.000480 8 0.000000 0.000000 0.000000 0.000000 -0.000480 9 0.000001 0.000000 0.000000 0.000000 -0.000004 10 0.000001 0.000000 0.000000 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0.000041 0.000030 0.000000 41 C 12 S 0.000022 -0.002745 -0.003994 -0.002493 0.000000 42 C 12 X 0.000046 -0.004324 -0.003285 -0.004325 0.000000 43 C 12 Y 0.000024 -0.002428 -0.001394 -0.001191 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000800 45 H 13 S 0.000000 0.000003 0.000006 -0.000001 0.000000 46 H 14 S -0.000001 0.000282 0.000152 0.000519 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000003 0.000008 0.000000 0.000000 53 C 16 S 0.000003 -0.000809 -0.001440 0.000015 0.000000 54 C 16 X 0.000007 -0.001172 -0.001471 -0.000024 0.000000 55 C 16 Y 0.000001 -0.000232 -0.000522 -0.000217 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.001177 57 H 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 58 H 18 S 0.000014 -0.001216 -0.001273 -0.000402 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000017 0.000037 -0.000013 0.000000 31 32 33 34 35 31 H 7 S 0.601791 32 H 8 S 0.000002 0.601791 33 H 9 S -0.003905 -0.000034 0.600853 34 H 10 S -0.000034 -0.003905 0.000002 0.600853 35 C 11 S 0.000000 0.000010 0.000014 0.000000 2.072949 36 C 11 S -0.000004 -0.001282 -0.001468 -0.000004 -0.051464 37 C 11 X -0.000009 -0.001467 -0.001154 -0.000009 0.000000 38 C 11 Y -0.000002 -0.000164 -0.001086 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000010 0.000000 0.000000 0.000014 0.000000 41 C 12 S -0.001282 -0.000004 -0.000004 -0.001468 0.000000 42 C 12 X -0.001467 -0.000009 -0.000009 -0.001154 0.000000 43 C 12 Y -0.000164 -0.000002 0.000000 -0.001086 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000697 0.000020 -0.000001 -0.005430 46 H 14 S 0.000697 0.000000 -0.000001 0.000020 0.000000 47 C 15 S 0.000000 0.000000 0.000015 0.000000 0.000001 48 C 15 S 0.000000 0.000006 -0.001318 0.000000 -0.004692 49 C 15 X 0.000000 0.000014 -0.000173 0.000000 -0.006067 50 C 15 Y 0.000001 -0.000001 -0.001391 0.000000 -0.006319 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000015 0.000000 53 C 16 S 0.000006 0.000000 0.000000 -0.001318 0.000000 54 C 16 X 0.000014 0.000000 0.000000 -0.000173 0.000000 55 C 16 Y -0.000001 0.000001 0.000000 -0.001391 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000007 0.000002 -0.001202 0.000000 0.000199 58 H 18 S 0.000002 0.000007 0.000000 -0.001202 0.000000 59 H 19 S 0.000000 -0.000002 -0.000007 0.000000 0.000194 60 H 20 S -0.000002 0.000000 0.000000 -0.000007 0.000000 36 37 38 39 40 36 C 11 S 0.776926 37 C 11 X 0.000000 0.610068 38 C 11 Y 0.000000 0.000000 0.634097 39 C 11 Z 0.000000 0.000000 0.000000 0.760510 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.072949 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.051464 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.127897 0.019765 0.236516 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.005430 47 C 15 S -0.004678 -0.005881 -0.006700 0.000000 0.000000 48 C 15 S 0.046591 0.057846 0.072218 0.000000 0.000000 49 C 15 X 0.062703 0.001128 0.070871 0.000000 0.000000 50 C 15 Y 0.065306 0.071714 0.004748 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.217206 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000001 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.004692 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.006067 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.006319 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.009331 -0.000780 -0.018606 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000199 59 H 19 S -0.009310 -0.014732 -0.000624 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000194 41 42 43 44 45 41 C 12 S 0.776926 42 C 12 X 0.000000 0.610068 43 C 12 Y 0.000000 0.000000 0.634097 44 C 12 Z 0.000000 0.000000 0.000000 0.760510 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.624760 46 H 14 S 0.127897 0.019765 0.236516 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000226 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011649 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.000542 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.018501 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.004678 -0.005881 -0.006700 0.000000 0.000000 53 C 16 S 0.046591 0.057846 0.072218 0.000000 0.000000 54 C 16 X 0.062703 0.001128 0.070871 0.000000 0.000000 55 C 16 Y 0.065306 0.071714 0.004748 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.217206 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002498 58 H 18 S -0.009331 -0.000780 -0.018606 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.006388 60 H 20 S -0.009310 -0.014732 -0.000624 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.624760 47 C 15 S 0.000000 2.073068 48 C 15 S 0.000000 -0.050827 0.760939 49 C 15 X 0.000000 0.000000 0.000000 0.626940 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.631175 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000226 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011649 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.000542 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.018501 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.005895 0.129536 0.017845 0.243442 58 H 18 S 0.002498 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006387 0.140772 0.246980 0.008102 60 H 20 S -0.006388 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.792990 52 C 16 S 0.000000 2.073068 53 C 16 S 0.000000 -0.050827 0.760939 54 C 16 X 0.000000 0.000000 0.000000 0.626940 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.631175 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.005895 0.129536 0.017845 0.243442 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006387 0.140772 0.246980 0.008102 56 57 58 59 60 56 C 16 Z 0.792990 57 H 17 S 0.000000 0.616765 58 H 18 S 0.000000 0.000000 0.616765 59 H 19 S 0.000000 -0.024048 0.000000 0.598940 60 H 20 S 0.000000 0.000000 -0.024048 0.000000 0.598940 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99275 1.98606 2 C 1 S 1.13838 1.04328 3 C 1 X 0.92586 0.97141 4 C 1 Y 0.94426 0.99553 5 C 1 Z 0.98791 0.98770 6 C 2 S 1.99275 1.98606 7 C 2 S 1.13838 1.04328 8 C 2 X 0.92586 0.97141 9 C 2 Y 0.94426 0.99553 10 C 2 Z 0.98791 0.98770 11 C 3 S 1.99278 1.98666 12 C 3 S 1.13666 1.02497 13 C 3 X 0.95720 1.01074 14 C 3 Y 0.97198 1.00648 15 C 3 Z 1.00719 1.00722 16 C 4 S 1.99278 1.98666 17 C 4 S 1.13666 1.02497 18 C 4 X 0.95720 1.01074 19 C 4 Y 0.97198 1.00648 20 C 4 Z 1.00719 1.00722 21 C 5 S 1.99280 1.98666 22 C 5 S 1.13836 1.02797 23 C 5 X 0.96517 1.01195 24 C 5 Y 0.96657 1.00804 25 C 5 Z 1.00156 1.00186 26 C 6 S 1.99280 1.98666 27 C 6 S 1.13836 1.02797 28 C 6 X 0.96517 1.01195 29 C 6 Y 0.96657 1.00804 30 C 6 Z 1.00156 1.00186 31 H 7 S 0.93892 0.97066 32 H 8 S 0.93892 0.97066 33 H 9 S 0.93634 0.96693 34 H 10 S 0.93634 0.96693 35 C 11 S 1.99302 1.98740 36 C 11 S 1.12060 1.00864 37 C 11 X 0.95688 1.00635 38 C 11 Y 0.99166 1.02865 39 C 11 Z 0.99637 0.99530 40 C 12 S 1.99302 1.98740 41 C 12 S 1.12060 1.00864 42 C 12 X 0.95688 1.00635 43 C 12 Y 0.99166 1.02865 44 C 12 Z 0.99637 0.99530 45 H 13 S 0.94495 0.97284 46 H 14 S 0.94495 0.97284 47 C 15 S 1.99309 1.98772 48 C 15 S 1.12864 1.00465 49 C 15 X 0.99946 1.03586 50 C 15 Y 0.99692 1.03794 51 C 15 Z 1.00697 1.00792 52 C 16 S 1.99309 1.98772 53 C 16 S 1.12864 1.00465 54 C 16 X 0.99946 1.03586 55 C 16 Y 0.99692 1.03794 56 C 16 Z 1.00697 1.00792 57 H 17 S 0.94166 0.96815 58 H 18 S 0.94166 0.96815 59 H 19 S 0.93509 0.96449 60 H 20 S 0.93509 0.96449 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7725221 2 -0.0100265 4.7725221 3 0.4963720 -0.0278343 4.7762390 4 -0.0278343 0.4963720 -0.0099930 4.7762390 5 -0.0282055 0.4914237 0.5187805 -0.0311084 4.7878380 6 0.4914237 -0.0282055 -0.0311084 0.5187805 -0.0106651 7 -0.0266118 0.0013311 0.3927059 0.0000231 -0.0255268 8 0.0013311 -0.0266118 0.0000231 0.3927059 0.0013431 9 0.0013475 -0.0252141 -0.0258000 0.0012729 0.3955467 10 -0.0252141 0.0013475 0.0012729 -0.0258000 0.0000328 11 0.0000174 0.4008577 0.0007722 -0.0237905 -0.0267914 12 0.4008577 0.0000174 -0.0237905 0.0007722 0.0007064 13 -0.0000007 -0.0232993 -0.0000132 -0.0025657 0.0009525 14 -0.0232993 -0.0000007 -0.0025657 -0.0000132 0.0000077 15 -0.0000003 -0.0291601 0.0000448 0.0006973 -0.0070272 16 -0.0291601 -0.0000003 0.0006973 0.0000448 -0.0000078 17 -0.0000010 -0.0059203 -0.0000053 0.0000334 -0.0028760 18 -0.0059203 -0.0000010 0.0000334 -0.0000053 -0.0000013 19 0.0000000 0.0015673 0.0000001 -0.0000147 0.0000409 20 0.0015673 0.0000000 -0.0000147 0.0000001 0.0000001 6 7 8 9 10 6 4.7878380 7 0.0013431 0.6017912 8 -0.0255268 0.0000021 0.6017912 9 0.0000328 -0.0039053 -0.0000341 0.6008529 10 0.3955467 -0.0000341 -0.0039053 0.0000018 0.6008529 11 0.0007064 -0.0000154 -0.0029028 -0.0036953 -0.0000128 12 -0.0267914 -0.0029028 -0.0000154 -0.0000128 -0.0036953 13 0.0000077 0.0000003 0.0006966 0.0000195 -0.0000008 14 0.0009525 0.0006966 0.0000003 -0.0000008 0.0000195 15 -0.0000078 0.0000005 0.0000190 -0.0028662 0.0000001 16 -0.0070272 0.0000190 0.0000005 0.0000001 -0.0028662 17 -0.0000013 0.0000067 0.0000015 -0.0012018 0.0000000 18 -0.0028760 0.0000015 0.0000067 0.0000000 -0.0012018 19 0.0000001 0.0000000 -0.0000016 -0.0000065 0.0000000 20 0.0000409 -0.0000016 0.0000000 0.0000000 -0.0000065 11 12 13 14 15 11 4.7516214 12 0.0000001 4.7516214 13 0.3787482 0.0000000 0.6247596 14 0.0000000 0.3787482 0.0000000 0.6247596 15 0.6359944 0.0000000 -0.0304662 0.0000000 4.7834578 16 0.0000000 0.6359944 0.0000000 -0.0304662 0.0000000 17 -0.0285186 0.0000000 0.0024983 0.0000000 0.3849275 18 0.0000000 -0.0285186 0.0000000 0.0024983 0.0000000 19 -0.0244717 0.0000000 -0.0063877 0.0000000 0.3894669 20 0.0000000 -0.0244717 0.0000000 -0.0063877 0.0000000 16 17 18 19 20 16 4.7834578 17 0.0000000 0.6167650 18 0.3849275 0.0000000 0.6167650 19 0.0000000 -0.0240476 0.0000000 0.5989402 20 0.3894669 0.0000000 -0.0240476 0.0000000 0.5989402 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.989165 5.983975 1 C 5.989165 0.010835 5.983975 0.016025 2 C 5.989165 5.983975 2 C 5.989165 0.010835 5.983975 0.016025 3 C 6.065816 6.036061 3 C 6.065816 -0.065816 6.036061 -0.036061 4 C 6.065816 6.036061 4 C 6.065816 -0.065816 6.036061 -0.036061 5 C 6.064463 6.036486 5 C 6.064463 -0.064463 6.036486 -0.036486 6 C 6.064463 6.036486 6 C 6.064463 -0.064463 6.036486 -0.036486 7 H 0.938923 0.970662 7 H 0.938923 0.061077 0.970662 0.029338 8 H 0.938923 0.970662 8 H 0.938923 0.061077 0.970662 0.029338 9 H 0.936337 0.966925 9 H 0.936337 0.063663 0.966925 0.033075 10 H 0.936337 0.966925 10 H 0.936337 0.063663 0.966925 0.033075 11 C 6.058519 6.026335 11 C 6.058519 -0.058519 6.026335 -0.026335 12 C 6.058519 6.026335 12 C 6.058519 -0.058519 6.026335 -0.026335 13 H 0.944949 0.972837 13 H 0.944949 0.055051 0.972837 0.027163 14 H 0.944949 0.972837 14 H 0.944949 0.055051 0.972837 0.027163 15 C 6.125081 6.074084 15 C 6.125081 -0.125081 6.074084 -0.074084 16 C 6.125081 6.074084 16 C 6.125081 -0.125081 6.074084 -0.074084 17 H 0.941661 0.968151 17 H 0.941661 0.058339 0.968151 0.031849 18 H 0.941661 0.968151 18 H 0.941661 0.058339 0.968151 0.031849 19 H 0.935086 0.964485 19 H 0.935086 0.064914 0.964485 0.035515 20 H 0.935086 0.964485 20 H 0.935086 0.064914 0.964485 0.035515 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.858 0.120 1 3 1.419 1.388 1 6 1.429 1.381 1 12 1.501 1.021 2 4 1.419 1.388 2 5 1.429 1.381 2 11 1.501 1.021 3 4 2.795 0.096 3 5 1.376 1.469 3 7 1.084 0.970 4 6 1.376 1.469 4 8 1.084 0.970 5 6 2.793 0.104 5 9 1.081 0.965 6 10 1.081 0.965 11 13 1.148 0.960 11 15 1.227 1.972 12 14 1.148 0.960 12 16 1.227 1.972 15 17 1.119 0.963 15 19 1.110 0.971 16 18 1.119 0.963 16 20 1.110 0.971 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.974 3.974 0.000 2 C 3.974 3.974 0.000 3 C 3.977 3.977 0.000 4 C 3.977 3.977 0.000 5 C 3.977 3.977 0.000 6 C 3.977 3.977 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.981 3.981 0.000 12 C 3.981 3.981 0.000 13 H 0.997 0.997 0.000 14 H 0.997 0.997 0.000 15 C 3.980 3.980 0.000 16 C 3.980 3.980 0.000 17 H 0.997 0.997 0.000 18 H 0.997 0.997 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 94.49% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 94.49% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.66 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.11 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 59.55%, TOTAL = 90.45% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22197 BLOCKS, COMPUTED 32113 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.65 , TOTAL = 11.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 3.57 , TOTAL = 13.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 74.34%, TOTAL = 86.09% NSERCH= 1 ENERGY= -379.7305149 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0327886 0.0273193 0.0000000 2 C 6.0 0.0327886 -0.0273193 0.0000000 3 C 6.0 0.0320009 0.0142645 0.0000000 4 C 6.0 -0.0320009 -0.0142645 0.0000000 5 C 6.0 -0.0109057 0.0371885 0.0000000 6 C 6.0 0.0109057 -0.0371885 0.0000000 7 H 1.0 -0.0024069 -0.0006044 0.0000000 8 H 1.0 0.0024069 0.0006044 0.0000000 9 H 1.0 0.0058631 -0.0025958 0.0000000 10 H 1.0 -0.0058631 0.0025958 0.0000000 11 C 6.0 0.1047059 0.1829514 0.0000000 12 C 6.0 -0.1047059 -0.1829514 0.0000000 13 H 1.0 0.0173736 -0.0454422 0.0000000 14 H 1.0 -0.0173736 0.0454422 0.0000000 15 C 6.0 -0.1380148 -0.1616332 0.0000000 16 C 6.0 0.1380148 0.1616332 0.0000000 17 H 1.0 -0.0136399 0.0312081 0.0000000 18 H 1.0 0.0136399 -0.0312081 0.0000000 19 H 1.0 0.0255531 0.0017635 0.0000000 20 H 1.0 -0.0255531 -0.0017635 0.0000000 MAXIMUM GRADIENT = 0.1829514 RMS GRADIENT = 0.0572681 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0289524216 PREDICTED ENERGY CHANGE WAS -0.0382058974 RATIO= -0.758 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.228760 TRIM/QA LAMBDA FOR NON-TS MODES = -0.83417734 TRIM/QA STEP HAS LENGTH = 0.150000 RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3952122511 -0.2913423109 0.0000000000 C 6.0 0.4332366577 -1.3278948618 0.0000000000 C 6.0 -0.9211106026 -1.0439975859 0.0000000000 H 1.0 0.7772994867 -2.3540776779 0.0000000000 H 1.0 -1.6427299763 -1.8502119208 0.0000000000 C 6.0 -2.8593096548 0.5559797984 0.0000000000 H 1.0 -3.2013883849 1.6175455840 0.0000000000 C 6.0 -3.7634759982 -0.3815038010 0.0000000000 H 1.0 -3.4636145588 -1.4312432605 0.0000000000 H 1.0 -4.8318284862 -0.1910341614 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3952122511 0.2913423109 0.0000000000 C 6.0 1.3952122511 -0.2913423109 0.0000000000 C 6.0 -0.4332366577 1.3278948618 0.0000000000 C 6.0 0.4332366577 -1.3278948618 0.0000000000 C 6.0 0.9211106026 1.0439975859 0.0000000000 C 6.0 -0.9211106026 -1.0439975859 0.0000000000 H 1.0 -0.7772994867 2.3540776779 0.0000000000 H 1.0 0.7772994867 -2.3540776779 0.0000000000 H 1.0 1.6427299763 1.8502119208 0.0000000000 H 1.0 -1.6427299763 -1.8502119208 0.0000000000 C 6.0 2.8593096548 -0.5559797984 0.0000000000 C 6.0 -2.8593096548 0.5559797984 0.0000000000 H 1.0 3.2013883849 -1.6175455840 0.0000000000 H 1.0 -3.2013883849 1.6175455840 0.0000000000 C 6.0 3.7634759982 0.3815038010 0.0000000000 C 6.0 -3.7634759982 -0.3815038010 0.0000000000 H 1.0 3.4636145588 1.4312432605 0.0000000000 H 1.0 -3.4636145588 -1.4312432605 0.0000000000 H 1.0 4.8318284862 0.1910341614 0.0000000000 H 1.0 -4.8318284862 -0.1910341614 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8506123 * 1.4141564 * 2.4423666 * 2 C 2.8506123 * 0.0000000 2.4423666 * 1.4141564 * 3 C 1.4141564 * 2.4423666 * 0.0000000 2.7935631 * 4 C 2.4423666 * 1.4141564 * 2.7935631 * 0.0000000 5 C 2.4355372 * 1.4170057 * 1.3837826 * 2.4215480 * 6 C 1.4170057 * 2.4355372 * 2.4215480 * 1.3837826 * 7 H 2.1532983 * 3.4231644 1.0823264 * 3.8758637 8 H 3.4231644 2.1532983 * 3.8758637 1.0823264 * 9 H 3.4145523 2.1558106 * 2.1406664 * 3.4004760 10 H 2.1558106 * 3.4145523 3.4004760 2.1406664 * 11 C 4.3380769 1.4878220 * 3.7933949 2.5459150 * 12 C 1.4878220 * 4.3380769 2.5459150 * 3.7933949 13 H 4.9772071 2.2407783 * 4.6782602 2.7832645 * 14 H 2.2407783 * 4.9772071 2.7832645 * 4.6782602 15 C 5.1594761 2.4619901 * 4.3020987 3.7433325 16 C 2.4619901 * 5.1594761 3.7433325 4.3020987 17 H 4.9907487 2.6917632 * 3.8982214 4.0982964 18 H 2.6917632 * 4.9907487 4.0982964 3.8982214 19 H 6.2278486 3.4703052 5.3864054 4.6534670 20 H 3.4703052 6.2278486 4.6534670 5.3864054 C C H H 1 C 2.4355372 * 1.4170057 * 2.1532983 * 3.4231644 2 C 1.4170057 * 2.4355372 * 3.4231644 2.1532983 * 3 C 1.3837826 * 2.4215480 * 1.0823264 * 3.8758637 4 C 2.4215480 * 1.3837826 * 3.8758637 1.0823264 * 5 C 0.0000000 2.7845112 * 2.1449724 * 3.4011170 6 C 2.7845112 * 0.0000000 3.4011170 2.1449724 * 7 H 2.1449724 * 3.4011170 0.0000000 4.9581756 8 H 3.4011170 2.1449724 * 4.9581756 0.0000000 9 H 1.0819963 * 3.8664877 2.4719270 * 4.2924376 10 H 3.8664877 1.0819963 * 4.2924376 2.4719270 * 11 C 2.5132734 * 3.8117894 4.6576132 2.7509857 * 12 C 3.8117894 2.5132734 * 2.7509857 * 4.6576132 13 H 3.5047794 4.1622056 5.6217211 2.5335127 * 14 H 4.1622056 3.5047794 2.5335127 * 5.6217211 15 C 2.9185508 * 4.8966729 4.9507262 4.0497724 16 C 4.8966729 2.9185508 * 4.0497724 4.9507262 17 H 2.5718253 * 5.0351397 4.3401584 4.6416531 18 H 5.0351397 2.5718253 * 4.6416531 4.3401584 19 H 4.0026567 5.8840132 6.0117447 4.7871494 20 H 5.8840132 4.0026567 4.7871494 6.0117447 H H C C 1 C 3.4145523 2.1558106 * 4.3380769 1.4878220 * 2 C 2.1558106 * 3.4145523 1.4878220 * 4.3380769 3 C 2.1406664 * 3.4004760 3.7933949 2.5459150 * 4 C 3.4004760 2.1406664 * 2.5459150 * 3.7933949 5 C 1.0819963 * 3.8664877 2.5132734 * 3.8117894 6 C 3.8664877 1.0819963 * 3.8117894 2.5132734 * 7 H 2.4719270 * 4.2924376 4.6576132 2.7509857 * 8 H 4.2924376 2.4719270 * 2.7509857 * 4.6576132 9 H 0.0000000 4.9484729 2.6962612 * 4.6843780 10 H 4.9484729 0.0000000 4.6843780 2.6962612 * 11 C 2.6962612 * 4.6843780 0.0000000 5.8257241 12 C 4.6843780 2.6962612 * 5.8257241 0.0000000 13 H 3.8019414 4.8497027 1.1153205 * 6.4386546 14 H 4.8497027 3.8019414 6.4386546 1.1153205 * 15 C 2.5796642 * 5.8487279 1.3024562 * 6.6250835 16 C 5.8487279 2.5796642 * 6.6250835 1.3024562 * 17 H 1.8684634 * 6.0698190 2.0770748 * 6.3832168 18 H 6.0698190 1.8684634 * 6.3832168 2.0770748 * 19 H 3.5948881 6.7887107 2.1092322 * 7.6997916 20 H 6.7887107 3.5948881 7.6997916 2.1092322 * H H C C 1 C 4.9772071 2.2407783 * 5.1594761 2.4619901 * 2 C 2.2407783 * 4.9772071 2.4619901 * 5.1594761 3 C 4.6782602 2.7832645 * 4.3020987 3.7433325 4 C 2.7832645 * 4.6782602 3.7433325 4.3020987 5 C 3.5047794 4.1622056 2.9185508 * 4.8966729 6 C 4.1622056 3.5047794 4.8966729 2.9185508 * 7 H 5.6217211 2.5335127 * 4.9507262 4.0497724 8 H 2.5335127 * 5.6217211 4.0497724 4.9507262 9 H 3.8019414 4.8497027 2.5796642 * 5.8487279 10 H 4.8497027 3.8019414 5.8487279 2.5796642 * 11 C 1.1153205 * 6.4386546 1.3024562 * 6.6250835 12 C 6.4386546 1.1153205 * 6.6250835 1.3024562 * 13 H 0.0000000 7.1736577 2.0765695 * 7.0736932 14 H 7.1736577 0.0000000 7.0736932 2.0765695 * 15 C 2.0765695 * 7.0736932 0.0000000 7.5655262 16 C 7.0736932 2.0765695 * 7.5655262 0.0000000 17 H 3.0600451 6.6676062 1.0917279 * 7.4509657 18 H 6.6676062 3.0600451 7.4509657 1.0917279 * 19 H 2.4350145 * 8.1588914 1.0851985 * 8.6143519 20 H 8.1588914 2.4350145 * 8.6143519 1.0851985 * H H H H 1 C 4.9907487 2.6917632 * 6.2278486 3.4703052 2 C 2.6917632 * 4.9907487 3.4703052 6.2278486 3 C 3.8982214 4.0982964 5.3864054 4.6534670 4 C 4.0982964 3.8982214 4.6534670 5.3864054 5 C 2.5718253 * 5.0351397 4.0026567 5.8840132 6 C 5.0351397 2.5718253 * 5.8840132 4.0026567 7 H 4.3401584 4.6416531 6.0117447 4.7871494 8 H 4.6416531 4.3401584 4.7871494 6.0117447 9 H 1.8684634 * 6.0698190 3.5948881 6.7887107 10 H 6.0698190 1.8684634 * 6.7887107 3.5948881 11 C 2.0770748 * 6.3832168 2.1092322 * 7.6997916 12 C 6.3832168 2.0770748 * 7.6997916 2.1092322 * 13 H 3.0600451 6.6676062 2.4350145 * 8.1588914 14 H 6.6676062 3.0600451 8.1588914 2.4350145 * 15 C 1.0917279 * 7.4509657 1.0851985 * 8.6143519 16 C 7.4509657 1.0917279 * 8.6143519 1.0851985 * 17 H 0.0000000 7.4953540 1.8466532 * 8.4525830 18 H 7.4953540 0.0000000 8.4525830 1.8466532 * 19 H 1.8466532 * 8.4525830 0.0000000 9.6712069 20 H 8.4525830 1.8466532 * 9.6712069 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000326 0.000865 -0.000181 0.000000 7 C 2 S 0.000326 0.022799 0.036331 -0.007586 0.000000 8 C 2 X -0.000865 -0.036331 -0.053533 0.012995 0.000000 9 C 2 Y 0.000181 0.007586 0.012995 0.005986 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.008700 11 C 3 S 0.000001 0.036254 0.040904 0.044075 0.000000 12 C 3 S 0.036254 0.357599 0.260365 0.280549 0.000000 13 C 3 X -0.040904 -0.260365 -0.039911 -0.266714 0.000000 14 C 3 Y -0.044075 -0.280549 -0.266714 -0.079777 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.207614 16 C 4 S 0.000000 0.001673 0.002915 -0.002581 0.000000 17 C 4 S 0.001673 0.057951 0.064240 -0.056890 0.000000 18 C 4 X -0.002915 -0.064240 -0.054355 0.069495 0.000000 19 C 4 Y 0.002581 0.056890 0.069495 -0.037424 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.024119 21 C 5 S 0.000000 0.001716 0.003787 0.001231 0.000000 22 C 5 S 0.001716 0.058804 0.082670 0.026862 0.000000 23 C 5 X -0.003787 -0.082670 -0.103626 -0.041637 0.000000 24 C 5 Y -0.001231 -0.026862 -0.041637 0.010984 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.024514 26 C 6 S 0.000001 0.036006 0.019983 -0.056283 0.000000 27 C 6 S 0.036006 0.356191 0.127713 -0.359713 0.000000 28 C 6 X -0.019983 -0.127713 0.146795 0.168271 0.000000 29 C 6 Y 0.056283 0.359713 0.168271 -0.267409 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.206539 31 H 7 S 0.005456 0.097730 0.036159 0.120707 0.000000 32 H 8 S 0.000088 0.006286 0.006626 -0.008069 0.000000 33 H 9 S 0.000091 0.006423 0.009477 0.004863 0.000000 34 H 10 S 0.005421 0.097283 -0.014410 -0.124675 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000285 0.000616 -0.000123 0.000000 37 C 11 X 0.000000 -0.000616 -0.001258 0.000269 0.000000 38 C 11 Y 0.000000 0.000123 0.000269 0.000038 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000092 40 C 12 S 0.000000 0.030292 -0.049670 0.008978 0.000000 41 C 12 S 0.030292 0.322243 -0.350019 0.063266 0.000000 42 C 12 X 0.049670 0.350019 -0.305192 0.087927 0.000000 43 C 12 Y -0.008978 -0.063266 0.087927 0.165371 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.181264 45 H 13 S 0.000000 0.000064 0.000129 -0.000054 0.000000 46 H 14 S 0.004354 0.083148 -0.088200 0.064762 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000013 0.000033 0.000001 0.000000 49 C 15 X 0.000000 -0.000033 -0.000081 -0.000001 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000001 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001556 -0.003509 -0.000997 0.000000 53 C 16 S 0.001556 0.055558 -0.079519 -0.022592 0.000000 54 C 16 X 0.003509 0.079519 -0.102224 -0.035582 0.000000 55 C 16 Y 0.000997 0.022592 -0.035582 0.012908 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.023018 57 H 17 S 0.000000 0.000061 0.000130 0.000031 0.000000 58 H 18 S 0.001190 0.033877 -0.037793 -0.031475 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000073 0.005585 -0.009260 -0.001300 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001673 -0.002915 0.002581 0.000000 12 C 3 S 0.001673 0.057951 -0.064240 0.056890 0.000000 13 C 3 X 0.002915 0.064240 -0.054355 0.069495 0.000000 14 C 3 Y -0.002581 -0.056890 0.069495 -0.037424 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.024119 16 C 4 S 0.000001 0.036254 -0.040904 -0.044075 0.000000 17 C 4 S 0.036254 0.357599 -0.260365 -0.280549 0.000000 18 C 4 X 0.040904 0.260365 -0.039911 -0.266714 0.000000 19 C 4 Y 0.044075 0.280549 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 11.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.35 , TOTAL = 13.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 37.20%, TOTAL = 84.82% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 879 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1378 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1378 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1378 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3959 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 239 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 239 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4772 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4772 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1511 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1511 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1511 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1210 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3977 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3977 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4091 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4091 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4091 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 2954 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2120 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2120 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3560 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3560 SCHWARZ INEQUALITY TEST SKIPPED 21477 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355162 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.30 , TOTAL = 12.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 1.68 , TOTAL = 15.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 77.49%, TOTAL = 84.01% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.3154391230 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-04 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.766186789 -379.766186789 0.013150843 0.010533175 2 1 0 -379.767739685 -0.001552896 0.006832894 0.002987237 3 2 0 -379.767853312 -0.000113627 0.000856202 0.000425912 4 3 0 -379.767856155 -0.000002843 0.000257099 0.000132762 5 4 0 -379.767856494 -0.000000339 0.000094558 0.000030487 6 5 0 -379.767856512 -0.000000019 0.000019110 0.000006360 7 6 0 -379.767856513 -0.000000001 0.000005530 0.000001895 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7678565131 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0406 -11.0405 -11.0329 -11.0329 -11.0289 BU AG BU AG BU 1 C 1 S 0.701439 0.701500 -0.010538 0.010945 -0.005566 2 C 1 S 0.025459 0.025373 0.003869 -0.003825 -0.004682 3 C 1 X 0.000613 0.000395 -0.002978 0.002965 -0.002026 4 C 1 Y -0.000199 -0.000159 0.000402 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H 20 S -0.317297 0.059932 0.122308 -0.075358 -0.072134 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.52 , TOTAL = 13.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 2.96 , TOTAL = 18.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 17.59%, TOTAL = 73.19% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.6736711845 TWO ELECTRON ENERGY = 580.5903755483 NUCLEAR REPULSION ENERGY = 452.3154391230 ------------------ TOTAL ENERGY = -379.7678565131 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.5903755483 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.3691940359 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.3154391230 ------------------ TOTAL POTENTIAL ENERGY = -756.4633793646 TOTAL KINETIC ENERGY = 376.6955228514 VIRIAL RATIO (V/T) = 2.0081560132 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.4929514876 BARE H ENERGY= -1412.6736711845 ELECTRONIC ENERGY = -832.0833113360 KINETIC ENERGY= 376.6955228514 N-N REPULSION= 452.3154391230 TOTAL ENERGY= -379.7678722130 SIGMA PART(1+2)= -749.3356687628 (K,V1,2)= 364.1955810890 -1614.7720474301 501.2407975783 PI PART(1+2)= -82.7476425732 (K,V1,2)= 12.4999417625 -174.5971466058 79.3495622702 SIGMA SKELETON, ERROR= -297.0202296398 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001231 1.001347 -0.000234 -0.000214 -0.000474 2 1.001231 1.001347 -0.000234 -0.000214 -0.000474 3 -0.000489 -0.000556 0.000004 0.000021 0.988857 4 -0.000489 -0.000556 0.000004 0.000021 0.988857 5 -0.000508 -0.000567 0.000008 0.000020 0.012102 6 -0.000508 -0.000567 0.000008 0.000020 0.012102 7 0.000000 0.000000 0.000000 0.000000 -0.000481 8 0.000000 0.000000 0.000000 0.000000 -0.000481 9 0.000001 0.000000 0.000000 0.000000 -0.000008 10 0.000001 0.000000 0.000000 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0.009020 0.001160 0.049516 0.019176 10 0.018673 0.009020 0.001160 0.049516 0.019176 11 0.082940 0.339929 0.348948 0.005381 0.143280 12 0.082940 0.339929 0.348948 0.005381 0.143280 13 0.005540 0.029591 0.033267 0.000832 0.007304 14 0.005540 0.029591 0.033267 0.000832 0.007304 15 0.029862 0.222535 0.352692 0.002768 0.234101 16 0.029862 0.222535 0.352692 0.002768 0.234101 17 0.003161 0.022956 0.036515 0.001425 0.026286 18 0.003161 0.022956 0.036515 0.001425 0.026286 19 0.001421 0.016566 0.035972 0.000239 0.041866 20 0.001421 0.016566 0.035972 0.000239 0.041866 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.206248 0.221757 0.081976 0.127973 0.084764 2 0.206248 0.221757 0.081976 0.127973 0.084764 3 0.133282 0.269123 0.042299 0.164927 0.151875 4 0.133282 0.269123 0.042299 0.164927 0.151875 5 0.165476 0.229877 0.045084 0.208214 0.098296 6 0.165476 0.229877 0.045084 0.208214 0.098296 7 0.000685 0.126421 0.010774 0.044285 0.071615 8 0.000685 0.126421 0.010774 0.044285 0.071615 9 0.063853 0.038116 0.019855 0.100518 0.031783 10 0.063853 0.038116 0.019855 0.100518 0.031783 11 0.169386 0.040920 0.250271 0.090118 0.190010 12 0.169386 0.040920 0.250271 0.090118 0.190010 13 0.026494 0.006313 0.113071 0.051820 0.080119 14 0.026494 0.006313 0.113071 0.051820 0.080119 15 0.139859 0.044183 0.246860 0.126040 0.174025 16 0.139859 0.044183 0.246860 0.126040 0.174025 17 0.051049 0.000459 0.116823 0.034301 0.116638 18 0.051049 0.000459 0.116823 0.034301 0.116638 19 0.043669 0.022830 0.072987 0.051804 0.000876 20 0.043669 0.022830 0.072987 0.051804 0.000876 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.118696 0.096497 0.009926 0.238555 0.031474 2 0.118696 0.096497 0.009926 0.238555 0.031474 3 0.126966 0.195180 0.024016 0.054403 0.348706 4 0.126966 0.195180 0.024016 0.054403 0.348706 5 0.090176 0.194171 0.065693 0.197262 0.247359 6 0.090176 0.194171 0.065693 0.197262 0.247359 7 0.022504 0.173023 0.000146 0.003372 0.177029 8 0.022504 0.173023 0.000146 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0.000000 0.000000 0.000015 0.000000 0.000000 48 C 15 S 0.000000 0.000007 -0.001305 0.000000 -0.003514 49 C 15 X 0.000000 0.000014 -0.000173 0.000000 -0.004614 50 C 15 Y 0.000000 0.000001 -0.001388 0.000000 -0.004882 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000015 0.000000 53 C 16 S 0.000007 0.000000 0.000000 -0.001305 0.000000 54 C 16 X 0.000014 0.000000 0.000000 -0.000173 0.000000 55 C 16 Y 0.000001 0.000000 0.000000 -0.001388 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000006 0.000001 -0.001562 0.000000 0.000173 58 H 18 S 0.000001 0.000006 0.000000 -0.001562 0.000000 59 H 19 S 0.000000 -0.000001 0.000004 0.000000 0.000172 60 H 20 S -0.000001 0.000000 0.000000 0.000004 0.000000 36 37 38 39 40 36 C 11 S 0.799957 37 C 11 X 0.000000 0.599345 38 C 11 Y 0.000000 0.000000 0.622905 39 C 11 Z 0.000000 0.000000 0.000000 0.777581 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070925 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052497 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.133612 0.022056 0.236160 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006151 47 C 15 S -0.003496 -0.004468 -0.005201 0.000000 0.000000 48 C 15 S 0.041520 0.054973 0.069247 0.000000 0.000000 49 C 15 X 0.059069 0.005087 0.067041 0.000000 0.000000 50 C 15 Y 0.062407 0.067914 0.011117 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.194857 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003514 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004614 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004882 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.009280 -0.001097 -0.017218 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000173 59 H 19 S -0.009280 -0.013876 -0.001143 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000172 41 42 43 44 45 41 C 12 S 0.799957 42 C 12 X 0.000000 0.599345 43 C 12 Y 0.000000 0.000000 0.622905 44 C 12 Z 0.000000 0.000000 0.000000 0.777581 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.612883 46 H 14 S 0.133612 0.022056 0.236160 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000201 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011525 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.000921 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.017297 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003496 -0.004468 -0.005201 0.000000 0.000000 53 C 16 S 0.041520 0.054973 0.069247 0.000000 0.000000 54 C 16 X 0.059069 0.005087 0.067041 0.000000 0.000000 55 C 16 Y 0.062407 0.067914 0.011117 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.194857 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002212 58 H 18 S -0.009280 -0.001097 -0.017218 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005176 60 H 20 S -0.009280 -0.013876 -0.001143 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.612883 47 C 15 S 0.000000 2.071071 48 C 15 S 0.000000 -0.051776 0.782521 49 C 15 X 0.000000 0.000000 0.000000 0.616038 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.620984 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000201 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011525 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.000921 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.017297 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006577 0.134899 0.020344 0.242445 58 H 18 S 0.002212 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006937 0.143127 0.247755 0.009940 60 H 20 S -0.005176 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.815899 52 C 16 S 0.000000 2.071071 53 C 16 S 0.000000 -0.051776 0.782521 54 C 16 X 0.000000 0.000000 0.000000 0.616038 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.620984 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006577 0.134899 0.020344 0.242445 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006937 0.143127 0.247755 0.009940 56 57 58 59 60 56 C 16 Z 0.815899 57 H 17 S 0.000000 0.607084 58 H 18 S 0.000000 0.000000 0.607084 59 H 19 S 0.000000 -0.023801 0.000000 0.593301 60 H 20 S 0.000000 0.000000 -0.023801 0.000000 0.593301 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99271 1.98615 2 C 1 S 1.13152 1.03496 3 C 1 X 0.93159 0.97749 4 C 1 Y 0.94856 0.99974 5 C 1 Z 0.99041 0.98974 6 C 2 S 1.99271 1.98615 7 C 2 S 1.13152 1.03496 8 C 2 X 0.93159 0.97749 9 C 2 Y 0.94856 0.99974 10 C 2 Z 0.99041 0.98974 11 C 3 S 1.99279 1.98666 12 C 3 S 1.13781 1.02615 13 C 3 X 0.95599 1.00947 14 C 3 Y 0.97241 1.00705 15 C 3 Z 1.00532 1.00553 16 C 4 S 1.99279 1.98666 17 C 4 S 1.13781 1.02615 18 C 4 X 0.95599 1.00947 19 C 4 Y 0.97241 1.00705 20 C 4 Z 1.00532 1.00553 21 C 5 S 1.99279 1.98665 22 C 5 S 1.13738 1.02696 23 C 5 X 0.96529 1.01135 24 C 5 Y 0.96540 1.00776 25 C 5 Z 1.00227 1.00263 26 C 6 S 1.99279 1.98665 27 C 6 S 1.13738 1.02696 28 C 6 X 0.96529 1.01135 29 C 6 Y 0.96540 1.00776 30 C 6 Z 1.00227 1.00263 31 H 7 S 0.93849 0.97036 32 H 8 S 0.93849 0.97036 33 H 9 S 0.93680 0.96734 34 H 10 S 0.93680 0.96734 35 C 11 S 1.99289 1.98684 36 C 11 S 1.13913 1.02697 37 C 11 X 0.94621 0.99594 38 C 11 Y 0.98382 1.02048 39 C 11 Z 0.99428 0.99355 40 C 12 S 1.99289 1.98684 41 C 12 S 1.13913 1.02697 42 C 12 X 0.94621 0.99594 43 C 12 Y 0.98382 1.02048 44 C 12 Z 0.99428 0.99355 45 H 13 S 0.94219 0.97192 46 H 14 S 0.94219 0.97192 47 C 15 S 1.99296 1.98721 48 C 15 S 1.14744 1.02151 49 C 15 X 0.99089 1.02743 50 C 15 Y 0.98952 1.03007 51 C 15 Z 1.00772 1.00856 52 C 16 S 1.99296 1.98721 53 C 16 S 1.14744 1.02151 54 C 16 X 0.99089 1.02743 55 C 16 Y 0.98952 1.03007 56 C 16 Z 1.00772 1.00856 57 H 17 S 0.93990 0.96767 58 H 18 S 0.93990 0.96767 59 H 19 S 0.93552 0.96585 60 H 20 S 0.93552 0.96585 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7655193 2 -0.0099403 4.7655193 3 0.4963645 -0.0279029 4.7794245 4 -0.0279029 0.4963645 -0.0103687 4.7794245 5 -0.0285841 0.4955813 0.5161774 -0.0314769 4.7855791 6 0.4955813 -0.0285841 -0.0314769 0.5161774 -0.0109259 7 -0.0262394 0.0013242 0.3936177 0.0000281 -0.0254858 8 0.0013242 -0.0262394 0.0000281 0.3936177 0.0013510 9 0.0013506 -0.0254710 -0.0258262 0.0013224 0.3952915 10 -0.0254710 0.0013506 0.0013224 -0.0258262 0.0000341 11 0.0000168 0.4071336 0.0007778 -0.0259237 -0.0265635 12 0.4071336 0.0000168 -0.0259237 0.0007778 0.0007640 13 -0.0000006 -0.0228322 -0.0000138 -0.0026334 0.0009810 14 -0.0228322 -0.0000006 -0.0026334 -0.0000138 0.0000096 15 -0.0000002 -0.0279928 0.0000406 0.0006863 -0.0068313 16 -0.0279928 -0.0000002 0.0006863 0.0000406 -0.0000075 17 -0.0000009 -0.0049323 0.0000008 0.0000254 -0.0028170 18 -0.0049323 -0.0000009 0.0000254 0.0000008 -0.0000010 19 0.0000000 0.0014015 0.0000000 -0.0000147 0.0000513 20 0.0014015 0.0000000 -0.0000147 0.0000000 0.0000001 6 7 8 9 10 6 4.7855791 7 0.0013510 0.6003639 8 -0.0254858 0.0000020 0.6003639 9 0.0000341 -0.0038573 -0.0000346 0.6019380 10 0.3952915 -0.0000346 -0.0038573 0.0000018 0.6019380 11 0.0007640 -0.0000151 -0.0031990 -0.0035472 -0.0000140 12 -0.0265635 -0.0031990 -0.0000151 -0.0000140 -0.0035472 13 0.0000096 0.0000003 0.0006068 0.0000194 -0.0000008 14 0.0009810 0.0006068 0.0000003 -0.0000008 0.0000194 15 -0.0000075 0.0000004 0.0000211 -0.0028504 0.0000001 16 -0.0068313 0.0000211 0.0000004 0.0000001 -0.0028504 17 -0.0000010 0.0000057 0.0000011 -0.0015622 0.0000000 18 -0.0028170 0.0000011 0.0000057 0.0000000 -0.0015622 19 0.0000001 0.0000000 -0.0000015 0.0000037 0.0000000 20 0.0000513 -0.0000015 0.0000000 0.0000000 0.0000037 11 12 13 14 15 11 4.7657207 12 0.0000001 4.7657207 13 0.3856768 0.0000000 0.6128831 14 0.0000000 0.3856768 0.0000000 0.6128831 15 0.6070563 0.0000000 -0.0295422 0.0000000 4.8029611 16 0.0000000 0.6070563 0.0000000 -0.0295422 0.0000000 17 -0.0274221 0.0000000 0.0022119 0.0000000 0.3911117 18 0.0000000 -0.0274221 0.0000000 0.0022119 0.0000000 19 -0.0241279 0.0000000 -0.0051761 0.0000000 0.3938838 20 0.0000000 -0.0241279 0.0000000 -0.0051761 0.0000000 16 17 18 19 20 16 4.8029611 17 0.0000000 0.6070843 18 0.3911117 0.0000000 0.6070843 19 0.0000000 -0.0238010 0.0000000 0.5933013 20 0.3938838 0.0000000 -0.0238010 0.0000000 0.5933013 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.994795 5.988080 1 C 5.994795 0.005205 5.988080 0.011920 2 C 5.994795 5.988080 2 C 5.994795 0.005205 5.988080 0.011920 3 C 6.064305 6.034852 3 C 6.064305 -0.064305 6.034852 -0.034852 4 C 6.064305 6.034852 4 C 6.064305 -0.064305 6.034852 -0.034852 5 C 6.063127 6.035364 5 C 6.063127 -0.063127 6.035364 -0.035364 6 C 6.063127 6.035364 6 C 6.063127 -0.063127 6.035364 -0.035364 7 H 0.938489 0.970362 7 H 0.938489 0.061511 0.970362 0.029638 8 H 0.938489 0.970362 8 H 0.938489 0.061511 0.970362 0.029638 9 H 0.936798 0.967336 9 H 0.936798 0.063202 0.967336 0.032664 10 H 0.936798 0.967336 10 H 0.936798 0.063202 0.967336 0.032664 11 C 6.056333 6.023780 11 C 6.056333 -0.056333 6.023780 -0.023780 12 C 6.056333 6.023780 12 C 6.056333 -0.056333 6.023780 -0.023780 13 H 0.942190 0.971921 13 H 0.942190 0.057810 0.971921 0.028079 14 H 0.942190 0.971921 14 H 0.942190 0.057810 0.971921 0.028079 15 C 6.128537 6.074786 15 C 6.128537 -0.128537 6.074786 -0.074786 16 C 6.128537 6.074786 16 C 6.128537 -0.128537 6.074786 -0.074786 17 H 0.939904 0.967672 17 H 0.939904 0.060096 0.967672 0.032328 18 H 0.939904 0.967672 18 H 0.939904 0.060096 0.967672 0.032328 19 H 0.935521 0.965846 19 H 0.935521 0.064479 0.965846 0.034154 20 H 0.935521 0.965846 20 H 0.935521 0.064479 0.965846 0.034154 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.851 0.112 1 3 1.414 1.383 1 6 1.417 1.382 1 12 1.488 1.038 2 4 1.414 1.383 2 5 1.417 1.382 2 11 1.488 1.038 3 4 2.794 0.100 3 5 1.384 1.465 3 7 1.082 0.970 4 6 1.384 1.465 4 8 1.082 0.970 5 6 2.785 0.103 5 9 1.082 0.966 6 10 1.082 0.966 11 13 1.115 0.966 11 15 1.302 1.942 12 14 1.115 0.966 12 16 1.302 1.942 15 17 1.092 0.970 15 19 1.085 0.976 16 18 1.092 0.970 16 20 1.085 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.977 3.977 0.000 2 C 3.977 3.977 0.000 3 C 3.977 3.977 0.000 4 C 3.977 3.977 0.000 5 C 3.977 3.977 0.000 6 C 3.977 3.977 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.997 0.997 0.000 14 H 0.997 0.997 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 13.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 18.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 73.28% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.01 , TOTAL = 13.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 18.2 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 73.30% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 14.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.77 , TOTAL = 19.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 81.94%, TOTAL = 73.65% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22223 BLOCKS, COMPUTED 32087 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.69 , TOTAL = 16.7 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 2.92 , TOTAL = 21.9 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 92.26%, TOTAL = 76.12% NSERCH= 2 ENERGY= -379.7678565 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0293708 0.0114288 0.0000000 2 C 6.0 0.0293708 -0.0114288 0.0000000 3 C 6.0 0.0143342 0.0163964 0.0000000 4 C 6.0 -0.0143342 -0.0163964 0.0000000 5 C 6.0 -0.0005453 0.0205601 0.0000000 6 C 6.0 0.0005453 -0.0205601 0.0000000 7 H 1.0 -0.0013289 -0.0012225 0.0000000 8 H 1.0 0.0013289 0.0012225 0.0000000 9 H 1.0 0.0061312 -0.0010781 0.0000000 10 H 1.0 -0.0061312 0.0010781 0.0000000 11 C 6.0 -0.0066401 0.0407443 0.0000000 12 C 6.0 0.0066401 -0.0407443 0.0000000 13 H 1.0 0.0143133 -0.0228596 0.0000000 14 H 1.0 -0.0143133 0.0228596 0.0000000 15 C 6.0 -0.0127611 -0.0266896 0.0000000 16 C 6.0 0.0127611 0.0266896 0.0000000 17 H 1.0 -0.0111098 0.0099095 0.0000000 18 H 1.0 0.0111098 -0.0099095 0.0000000 19 H 1.0 0.0047129 0.0013515 0.0000000 20 H 1.0 -0.0047129 -0.0013515 0.0000000 MAXIMUM GRADIENT = 0.0407443 RMS GRADIENT = 0.0135217 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0373415970 PREDICTED ENERGY CHANGE WAS -0.0424446180 RATIO= 0.880 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.262082 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07632033 TRIM/QA STEP HAS LENGTH = 0.212132 RADIUS OF STEP TAKEN= 0.21213 CURRENT TRUST RADIUS= 0.21213 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3561288078 -0.2789970547 0.0000000000 C 6.0 0.4491185927 -1.3053867224 0.0000000000 C 6.0 -0.9198790060 -1.0195482048 0.0000000000 H 1.0 0.7757632575 -2.3559531429 0.0000000000 H 1.0 -1.6345557439 -1.8514569894 0.0000000000 C 6.0 -2.8900626655 0.5833938414 0.0000000000 H 1.0 -3.1827667541 1.5911413231 0.0000000000 C 6.0 -3.7563550073 -0.3913497401 0.0000000000 H 1.0 -3.4779864383 -1.4220550885 0.0000000000 H 1.0 -4.8295044728 -0.1892786579 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3561288078 0.2789970547 0.0000000000 C 6.0 1.3561288078 -0.2789970547 0.0000000000 C 6.0 -0.4491185927 1.3053867224 0.0000000000 C 6.0 0.4491185927 -1.3053867224 0.0000000000 C 6.0 0.9198790060 1.0195482048 0.0000000000 C 6.0 -0.9198790060 -1.0195482048 0.0000000000 H 1.0 -0.7757632575 2.3559531429 0.0000000000 H 1.0 0.7757632575 -2.3559531429 0.0000000000 H 1.0 1.6345557439 1.8514569894 0.0000000000 H 1.0 -1.6345557439 -1.8514569894 0.0000000000 C 6.0 2.8900626655 -0.5833938414 0.0000000000 C 6.0 -2.8900626655 0.5833938414 0.0000000000 H 1.0 3.1827667541 -1.5911413231 0.0000000000 H 1.0 -3.1827667541 1.5911413231 0.0000000000 C 6.0 3.7563550073 0.3913497401 0.0000000000 C 6.0 -3.7563550073 -0.3913497401 0.0000000000 H 1.0 3.4779864383 1.4220550885 0.0000000000 H 1.0 -3.4779864383 -1.4220550885 0.0000000000 H 1.0 4.8295044728 0.1892786579 0.0000000000 H 1.0 -4.8295044728 -0.1892786579 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.7690610 * 1.3697238 * 2.4019138 * 2 C 2.7690610 * 0.0000000 2.4019138 * 1.3697238 * 3 C 1.3697238 * 2.4019138 * 0.0000000 2.7609723 * 4 C 2.4019138 * 1.3697238 * 2.7609723 * 0.0000000 5 C 2.3934552 * 1.3698663 * 1.3985200 * 2.3721167 * 6 C 1.3698663 * 2.3934552 * 2.3721167 * 1.3985200 * 7 H 2.1565182 * 3.3893844 1.1001757 * 3.8607959 8 H 3.3893844 2.1565182 * 3.8607959 1.1001757 * 9 H 3.3788792 2.1485707 * 2.1540407 * 3.3720800 10 H 2.1485707 * 3.3788792 3.3720800 2.1540407 * 11 C 4.3328813 1.5638448 * 3.8363555 2.5454826 * 12 C 1.5638448 * 4.3328813 2.5454826 * 3.8363555 13 H 4.9090723 2.2490729 * 4.6454780 2.7485429 * 14 H 2.2490729 * 4.9090723 2.7485429 * 4.6454780 15 C 5.1137182 2.4920776 * 4.3036580 3.7170859 16 C 2.4920776 * 5.1137182 3.7170859 4.3036580 17 H 4.9674190 2.7195327 * 3.9288377 4.0759023 18 H 2.7195327 * 4.9674190 4.0759023 3.9288377 19 H 6.1862839 3.5047997 5.3953275 4.6283696 20 H 3.5047997 6.1862839 4.6283696 5.3953275 C C H H 1 C 2.3934552 * 1.3698663 * 2.1565182 * 3.3893844 2 C 1.3698663 * 2.3934552 * 3.3893844 2.1565182 * 3 C 1.3985200 * 2.3721167 * 1.1001757 * 3.8607959 4 C 2.3721167 * 1.3985200 * 3.8607959 1.1001757 * 5 C 0.0000000 2.7463838 * 2.1589768 * 3.3785764 6 C 2.7463838 * 0.0000000 3.3785764 2.1589768 * 7 H 2.1589768 * 3.3785764 0.0000000 4.9607757 8 H 3.3785764 2.1589768 * 4.9607757 0.0000000 9 H 1.0967384 * 3.8428905 2.4625503 * 4.2941617 10 H 3.8428905 1.0967384 * 4.2941617 2.4625503 * 11 C 2.5398911 * 3.8348254 4.6987275 2.7590267 * 12 C 3.8348254 2.5398911 * 2.7590267 * 4.6987275 13 H 3.4549039 4.1422724 5.5901265 2.5255896 * 14 H 4.1422724 3.4549039 2.5255896 * 5.5901265 15 C 2.9052073 * 4.8844444 4.9396116 4.0535910 16 C 4.8844444 2.9052073 * 4.0535910 4.9396116 17 H 2.5895802 * 5.0301737 4.3550605 4.6449280 18 H 5.0301737 2.5895802 * 4.6449280 4.3550605 19 H 3.9968136 5.8750892 6.0094513 4.7865460 20 H 5.8750892 3.9968136 4.7865460 6.0094513 H H C C 1 C 3.3788792 2.1485707 * 4.3328813 1.5638448 * 2 C 2.1485707 * 3.3788792 1.5638448 * 4.3328813 3 C 2.1540407 * 3.3720800 3.8363555 2.5454826 * 4 C 3.3720800 2.1540407 * 2.5454826 * 3.8363555 5 C 1.0967384 * 3.8428905 2.5398911 * 3.8348254 6 C 3.8428905 1.0967384 * 3.8348254 2.5398911 * 7 H 2.4625503 * 4.2941617 4.6987275 2.7590267 * 8 H 4.2941617 2.4625503 * 2.7590267 * 4.6987275 9 H 0.0000000 4.9395002 2.7394883 * 4.6989526 10 H 4.9395002 0.0000000 4.6989526 2.7394883 * 11 C 2.7394883 * 4.6989526 0.0000000 5.8967145 12 C 4.6989526 2.7394883 * 5.8967145 0.0000000 13 H 3.7747106 4.8243508 1.0493954 * 6.4504155 14 H 4.8243508 3.7747106 6.4504155 1.0493954 * 15 C 2.5756446 * 5.8388441 1.3040657 * 6.6491916 16 C 5.8388441 2.5756446 * 6.6491916 1.3040657 * 17 H 1.8927817 * 6.0707470 2.0898516 * 6.4230368 18 H 6.0707470 1.8927817 * 6.4230368 2.0898516 * 19 H 3.6014628 6.7785453 2.0876919 * 7.7296212 20 H 6.7785453 3.6014628 7.7296212 2.0876919 * H H C C 1 C 4.9090723 2.2490729 * 5.1137182 2.4920776 * 2 C 2.2490729 * 4.9090723 2.4920776 * 5.1137182 3 C 4.6454780 2.7485429 * 4.3036580 3.7170859 4 C 2.7485429 * 4.6454780 3.7170859 4.3036580 5 C 3.4549039 4.1422724 2.9052073 * 4.8844444 6 C 4.1422724 3.4549039 4.8844444 2.9052073 * 7 H 5.5901265 2.5255896 * 4.9396116 4.0535910 8 H 2.5255896 * 5.5901265 4.0535910 4.9396116 9 H 3.7747106 4.8243508 2.5756446 * 5.8388441 10 H 4.8243508 3.7747106 5.8388441 2.5756446 * 11 C 1.0493954 * 6.4504155 1.3040657 * 6.6491916 12 C 6.4504155 1.0493954 * 6.6491916 1.3040657 * 13 H 0.0000000 7.1166663 2.0638009 * 7.0420814 14 H 7.1166663 0.0000000 7.0420814 2.0638009 * 15 C 2.0638009 * 7.0420814 0.0000000 7.5533721 16 C 7.0420814 2.0638009 * 7.5533721 0.0000000 17 H 3.0276240 6.6628990 1.0676341 * 7.4581588 18 H 6.6628990 3.0276240 7.4581588 1.0676341 * 19 H 2.4252094 * 8.1339848 1.0920085 * 8.6054699 20 H 8.1339848 2.4252094 * 8.6054699 1.0920085 * H H H H 1 C 4.9674190 2.7195327 * 6.1862839 3.5047997 2 C 2.7195327 * 4.9674190 3.5047997 6.1862839 3 C 3.9288377 4.0759023 5.3953275 4.6283696 4 C 4.0759023 3.9288377 4.6283696 5.3953275 5 C 2.5895802 * 5.0301737 3.9968136 5.8750892 6 C 5.0301737 2.5895802 * 5.8750892 3.9968136 7 H 4.3550605 4.6449280 6.0094513 4.7865460 8 H 4.6449280 4.3550605 4.7865460 6.0094513 9 H 1.8927817 * 6.0707470 3.6014628 6.7785453 10 H 6.0707470 1.8927817 * 6.7785453 3.6014628 11 C 2.0898516 * 6.4230368 2.0876919 * 7.7296212 12 C 6.4230368 2.0898516 * 7.7296212 2.0876919 * 13 H 3.0276240 6.6628990 2.4252094 * 8.1339848 14 H 6.6628990 3.0276240 8.1339848 2.4252094 * 15 C 1.0676341 * 7.4581588 1.0920085 * 8.6054699 16 C 7.4581588 1.0676341 * 8.6054699 1.0920085 * 17 H 0.0000000 7.5149532 1.8293001 * 8.4623166 18 H 7.5149532 0.0000000 8.4623166 1.8293001 * 19 H 1.8293001 * 8.4623166 0.0000000 9.6664243 20 H 8.4623166 1.8293001 * 9.6664243 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000461 0.001189 -0.000245 0.000000 7 C 2 S 0.000461 0.027725 0.043419 -0.008933 0.000000 8 C 2 X -0.001189 -0.043419 -0.062664 0.015103 0.000000 9 C 2 Y 0.000245 0.008933 0.015103 0.007643 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.010750 11 C 3 S 0.000001 0.040325 0.044265 0.050091 0.000000 12 C 3 S 0.040325 0.379975 0.264071 0.298827 0.000000 13 C 3 X -0.044265 -0.264071 -0.017730 -0.274669 0.000000 14 C 3 Y -0.050091 -0.298827 -0.274669 -0.085828 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.224992 16 C 4 S 0.000000 0.001941 0.003340 -0.002931 0.000000 17 C 4 S 0.001941 0.063159 0.069583 -0.061070 0.000000 18 C 4 X -0.003340 -0.069583 -0.058196 0.074370 0.000000 19 C 4 Y 0.002931 0.061070 0.074370 -0.038730 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.026541 21 C 5 S 0.000000 0.002002 0.004343 0.001413 0.000000 22 C 5 S 0.002002 0.064297 0.089433 0.029099 0.000000 23 C 5 X -0.004343 -0.089433 -0.110519 -0.044769 0.000000 24 C 5 Y -0.001413 -0.029099 -0.044769 0.012507 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.027074 26 C 6 S 0.000001 0.040311 0.021281 -0.063345 0.000000 27 C 6 S 0.040311 0.379902 0.126982 -0.377976 0.000000 28 C 6 X -0.021281 -0.126982 0.168801 0.167087 0.000000 29 C 6 Y 0.063345 0.377976 0.167087 -0.272417 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.224935 31 H 7 S 0.005412 0.097157 0.033738 0.120738 0.000000 32 H 8 S 0.000101 0.006838 0.007101 -0.008777 0.000000 33 H 9 S 0.000105 0.007018 0.010238 0.005383 0.000000 34 H 10 S 0.005522 0.098575 -0.016452 -0.125884 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000290 0.000627 -0.000127 0.000000 37 C 11 X 0.000000 -0.000627 -0.001276 0.000278 0.000000 38 C 11 Y 0.000000 0.000127 0.000278 0.000037 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000093 40 C 12 S 0.000000 0.025045 -0.041349 0.008205 0.000000 41 C 12 S 0.025045 0.288129 -0.321374 0.063774 0.000000 42 C 12 X 0.041349 0.321374 -0.292678 0.089252 0.000000 43 C 12 Y -0.008205 -0.063774 0.089252 0.139377 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.157088 45 H 13 S 0.000000 0.000081 0.000161 -0.000066 0.000000 46 H 14 S 0.004260 0.081866 -0.087669 0.062976 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000015 0.000039 0.000001 0.000000 49 C 15 X 0.000000 -0.000039 -0.000096 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000005 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000005 52 C 16 S 0.000000 0.001390 -0.003176 -0.000887 0.000000 53 C 16 S 0.001390 0.052052 -0.075146 -0.020987 0.000000 54 C 16 X 0.003176 0.075146 -0.097712 -0.033271 0.000000 55 C 16 Y 0.000887 0.020987 -0.033271 0.012124 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.021416 57 H 17 S 0.000000 0.000066 0.000140 0.000033 0.000000 58 H 18 S 0.001091 0.031943 -0.036386 -0.029170 0.000000 59 H 19 S 0.000000 0.000001 0.000002 0.000000 0.000000 60 H 20 S 0.000064 0.005118 -0.008542 -0.001152 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001941 -0.003340 0.002931 0.000000 12 C 3 S 0.001941 0.063159 -0.069583 0.061070 0.000000 13 C 3 X 0.003340 0.069583 -0.058196 0.074370 0.000000 14 C 3 Y -0.002931 -0.061070 0.074370 -0.038730 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.026541 16 C 4 S 0.000001 0.040325 -0.044265 -0.050091 0.000000 17 C 4 S 0.040325 0.379975 -0.264071 -0.298827 0.000000 18 C 4 X 0.044265 0.264071 -0.017730 -0.274669 0.000000 19 C 4 Y 0.050091 0.298827 -0.274669 -0.085828 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.224992 21 C 5 S 0.000001 0.040311 -0.021281 0.063345 0.000000 22 C 5 S 0.040311 0.379902 -0.126982 0.377976 0.000000 23 C 5 X 0.021281 0.126982 0.168801 0.167087 0.000000 24 C 5 Y -0.063345 -0.377976 0.167087 -0.272417 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.224935 26 C 6 S 0.000000 0.002002 -0.004343 -0.001413 0.000000 27 C 6 S 0.002002 0.064297 -0.089433 -0.029099 0.000000 28 C 6 X 0.004343 0.089433 -0.110519 -0.044769 0.000000 29 C 6 Y 0.001413 0.029099 -0.044769 0.012507 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.027074 31 H 7 S 0.000101 0.006838 -0.007101 0.008777 0.000000 32 H 8 S 0.005412 0.097157 -0.033738 -0.120738 0.000000 33 H 9 S 0.005522 0.098575 0.016452 0.125884 0.000000 34 H 10 S 0.000105 0.007018 -0.010238 -0.005383 0.000000 35 C 11 S 0.000000 0.025045 0.041349 -0.008205 0.000000 36 C 11 S 0.025045 0.288129 0.321374 -0.063774 0.000000 37 C 11 X -0.041349 -0.321374 -0.292678 0.089252 0.000000 38 C 11 Y 0.008205 0.063774 0.089252 0.139377 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.157088 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000290 -0.000627 0.000127 0.000000 42 C 12 X 0.000000 0.000627 -0.001276 0.000278 0.000000 43 C 12 Y 0.000000 -0.000127 0.000278 0.000037 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000093 45 H 13 S 0.004260 0.081866 0.087669 -0.062976 0.000000 46 H 14 S 0.000000 0.000081 -0.000161 0.000066 0.000000 47 C 15 S 0.000000 0.001390 0.003176 0.000887 0.000000 48 C 15 S 0.001390 0.052052 0.075146 0.020987 0.000000 49 C 15 X -0.003176 -0.075146 -0.097712 -0.033271 0.000000 50 C 15 Y -0.000887 -0.020987 -0.033271 0.012124 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.021416 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000015 -0.000039 -0.000001 0.000000 54 C 16 X 0.000000 0.000039 -0.000096 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000005 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000005 57 H 17 S 0.001091 0.031943 0.036386 0.029170 0.000000 58 H 18 S 0.000000 0.000066 -0.000140 -0.000033 0.000000 59 H 19 S 0.000064 0.005118 0.008542 0.001152 0.000000 60 H 20 S 0.000000 0.000001 -0.000002 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000477 0.000407 -0.001184 0.000000 17 C 4 S 0.000477 0.028262 0.014674 -0.042650 0.000000 18 C 4 X -0.000407 -0.014674 0.002746 0.023920 0.000000 19 C 4 Y 0.001184 0.042650 0.023920 -0.058548 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.010975 21 C 5 S 0.000001 0.037644 0.061095 -0.012756 0.000000 22 C 5 S 0.037644 0.365386 0.380228 -0.079389 0.000000 23 C 5 X -0.061095 -0.380228 -0.305355 0.108354 0.000000 24 C 5 Y 0.012756 0.079389 0.108354 0.190975 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.213599 26 C 6 S 0.000000 0.002162 -0.000970 -0.004793 0.000000 27 C 6 S 0.002162 0.067243 -0.019414 -0.095882 0.000000 28 C 6 X 0.000970 0.019414 0.022251 -0.030672 0.000000 29 C 6 Y 0.004793 0.095882 -0.030672 -0.123017 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.028461 31 H 7 S 0.060813 0.484915 -0.137691 0.442847 0.000000 32 H 8 S 0.000014 0.001998 0.001135 -0.003393 0.000000 33 H 9 S 0.005446 0.097597 0.121746 0.031906 0.000000 34 H 10 S 0.000108 0.007137 -0.004130 -0.010999 0.000000 35 C 11 S 0.000000 0.000002 0.000007 -0.000004 0.000000 36 C 11 S 0.000002 0.001489 0.002583 -0.001461 0.000000 37 C 11 X -0.000007 -0.002583 -0.004110 0.002605 0.000000 38 C 11 Y 0.000004 0.001461 0.002605 -0.000978 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000495 40 C 12 S 0.000000 0.001134 -0.002634 -0.000779 0.000000 41 C 12 S 0.001134 0.046292 -0.067402 -0.019937 0.000000 42 C 12 X 0.002634 0.067402 -0.088561 -0.031761 0.000000 43 C 12 Y 0.000779 0.019937 -0.031761 0.009423 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.018817 45 H 13 S 0.000000 0.000193 0.000310 -0.000248 0.000000 46 H 14 S 0.000994 0.030027 -0.043853 0.004584 0.000000 47 C 15 S 0.000000 0.000000 0.000001 0.000000 0.000000 48 C 15 S 0.000000 0.000321 0.000687 -0.000149 0.000000 49 C 15 X -0.000001 -0.000687 -0.001387 0.000324 0.000000 50 C 15 Y 0.000000 0.000149 0.000324 0.000033 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000104 52 C 16 S 0.000000 0.000004 -0.000014 -0.000007 0.000000 53 C 16 S 0.000004 0.002147 -0.003718 -0.001908 0.000000 54 C 16 X 0.000014 0.003718 -0.005923 -0.003409 0.000000 55 C 16 Y 0.000007 0.001908 -0.003409 -0.001027 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000722 57 H 17 S 0.000010 0.001656 0.002999 0.000089 0.000000 58 H 18 S 0.000005 0.001093 -0.001509 -0.001359 0.000000 59 H 19 S 0.000000 0.000014 0.000033 -0.000007 0.000000 60 H 20 S 0.000000 0.000204 -0.000396 -0.000135 0.000000 16 17 18 19 20 16 C 4 S 1.000000 17 C 4 S 0.248362 1.000000 18 C 4 X 0.000000 0.000000 1.000000 19 C 4 Y 0.000000 0.000000 0.000000 1.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000 21 C 5 S 0.000000 0.002162 0.000970 0.004793 0.000000 22 C 5 S 0.002162 0.067243 0.019414 0.095882 0.000000 23 C 5 X -0.000970 -0.019414 0.022251 -0.030672 0.000000 24 C 5 Y -0.004793 -0.095882 -0.030672 -0.123017 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.028461 26 C 6 S 0.000001 0.037644 -0.061095 0.012756 0.000000 27 C 6 S 0.037644 0.365386 -0.380228 0.079389 0.000000 28 C 6 X 0.061095 0.380228 -0.305355 0.108354 0.000000 29 C 6 Y -0.012756 -0.079389 0.108354 0.190975 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.213599 31 H 7 S 0.000014 0.001998 -0.001135 0.003393 0.000000 32 H 8 S 0.060813 0.484915 0.137691 -0.442847 0.000000 33 H 9 S 0.000108 0.007137 0.004130 0.010999 0.000000 34 H 10 S 0.005446 0.097597 -0.121746 -0.031906 0.000000 35 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 16.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 22.1 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 76.27% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1708 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 884 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1390 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1390 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1390 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3992 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 287 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 287 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4828 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4828 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1576 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1576 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1576 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1161 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3730 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3730 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 3940 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 3940 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 3940 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 2855 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2269 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2269 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3688 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3688 SCHWARZ INEQUALITY TEST SKIPPED 21332 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355399 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.24 , TOTAL = 18.1 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 23.3 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 77.54% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.7843996548 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 5.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.755902486 -379.755902486 0.025217226 0.009118620 2 1 0 -379.759084403 -0.003181918 0.012400628 0.003227858 3 2 0 -379.759372179 -0.000287775 0.001061695 0.000371216 4 3 0 -379.759375428 -0.000003249 0.000277616 0.000143846 5 4 0 -379.759375785 -0.000000357 0.000026358 0.000010431 6 5 0 -379.759375789 -0.000000004 0.000014139 0.000004004 7 6 0 -379.759375790 0.000000000 0.000002668 0.000001697 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7593757895 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0388 -11.0387 -11.0310 -11.0310 -11.0285 BU AG BU AG BU 1 C 1 S 0.701041 0.701192 -0.016839 0.017555 -0.013629 2 C 1 S 0.025697 0.025635 0.003084 -0.003016 -0.005436 3 C 1 X 0.001355 0.001082 -0.002825 0.002807 -0.002074 4 C 1 Y -0.000291 -0.000242 0.000472 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0.048603 60 H 20 S -0.308524 0.019861 0.087772 -0.045222 -0.048603 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.71 , TOTAL = 18.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.77 , TOTAL = 24.1 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 92.34%, TOTAL = 78.01% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1415.4852065334 TWO ELECTRON ENERGY = 581.9414310890 NUCLEAR REPULSION ENERGY = 453.7843996548 ------------------ TOTAL ENERGY = -379.7593757895 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.9414310890 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1792.3690417326 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.7843996548 ------------------ TOTAL POTENTIAL ENERGY = -756.6432109888 TOTAL KINETIC ENERGY = 376.8838351993 VIRIAL RATIO (V/T) = 2.0076297796 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6023718307 BARE H ENERGY= -1415.4852065334 ELECTRONIC ENERGY = -833.5437891820 KINETIC ENERGY= 376.8838351993 N-N REPULSION= 453.7843996548 TOTAL ENERGY= -379.7593895272 SIGMA PART(1+2)= -750.5714487641 (K,V1,2)= 364.3956597040 -1617.3742621104 502.4071536423 PI PART(1+2)= -82.9723404180 (K,V1,2)= 12.4881754952 -174.9947796222 79.5342637090 SIGMA SKELETON, ERROR= -296.7870491093 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000265 1.000645 0.000215 0.000268 -0.000248 2 1.000265 1.000645 0.000215 0.000268 -0.000248 3 -0.000187 -0.000407 0.000008 0.000052 0.990162 4 -0.000187 -0.000407 0.000008 0.000052 0.990162 5 -0.000292 -0.000487 0.000006 0.000026 0.010530 6 -0.000292 -0.000487 0.000006 0.000026 0.010530 7 0.000000 -0.000001 0.000000 0.000000 -0.000448 8 0.000000 -0.000001 0.000000 0.000000 -0.000448 9 0.000000 -0.000001 0.000000 0.000000 -0.000007 10 0.000000 -0.000001 0.000000 0.000000 -0.000007 11 0.000209 0.000248 0.999829 0.999710 0.000010 12 0.000209 0.000248 0.999829 0.999710 0.000010 13 0.000001 0.000001 -0.000553 -0.000553 0.000000 14 0.000001 0.000001 -0.000553 -0.000553 0.000000 15 0.000003 0.000003 0.000499 0.000499 0.000000 16 0.000003 0.000003 0.000499 0.000499 0.000000 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000406 -0.000238 -0.000490 0.000001 0.000001 2 -0.000406 -0.000238 -0.000490 0.000001 0.000001 3 0.997703 0.010466 0.003107 0.000000 0.000000 4 0.997703 0.010466 0.003107 0.000000 0.000000 5 0.003102 0.990202 0.997810 0.000008 0.000008 6 0.003102 0.990202 0.997810 0.000008 0.000008 7 -0.000459 -0.000001 0.000001 0.000000 0.000000 8 -0.000459 -0.000001 0.000001 0.000000 0.000000 9 -0.000004 -0.000450 -0.000463 0.000000 0.000000 10 -0.000004 -0.000450 -0.000463 0.000000 0.000000 11 0.000066 0.000013 0.000028 0.000501 0.000501 12 0.000066 0.000013 0.000028 0.000501 0.000501 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000007 0.000007 1.000469 1.000469 16 0.000000 0.000007 0.000007 1.000469 1.000469 17 0.000000 0.000000 0.000000 -0.000512 -0.000512 18 0.000000 0.000000 0.000000 -0.000512 -0.000512 19 0.000000 0.000000 0.000000 -0.000469 -0.000469 20 0.000000 0.000000 0.000000 -0.000469 -0.000469 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.323938 0.237552 0.048786 0.121841 0.256939 2 0.323938 0.237552 0.048786 0.121841 0.256939 3 0.279120 0.057342 0.045708 0.433672 0.092372 4 0.279120 0.057342 0.045708 0.433672 0.092372 5 0.283271 0.083272 0.037767 0.320417 0.184767 6 0.283271 0.083272 0.037767 0.320417 0.184767 7 0.015242 0.003773 0.002521 0.063247 0.003834 8 0.015242 0.003773 0.002521 0.063247 0.003834 9 0.016634 0.009063 0.000295 0.045711 0.019141 10 0.016634 0.009063 0.000295 0.045711 0.019141 11 0.055608 0.316812 0.368816 0.005986 0.142401 12 0.055608 0.316812 0.368816 0.005986 0.142401 13 0.004412 0.034536 0.043163 0.000608 0.011500 14 0.004412 0.034536 0.043163 0.000608 0.011500 15 0.018832 0.217168 0.373297 0.005771 0.225517 16 0.018832 0.217168 0.373297 0.005771 0.225517 17 0.002099 0.023663 0.041032 0.002166 0.025805 18 0.002099 0.023663 0.041032 0.002166 0.025805 19 0.000843 0.016819 0.038616 0.000581 0.037724 20 0.000843 0.016819 0.038616 0.000581 0.037724 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.197731 0.228825 0.054113 0.107313 0.118007 2 0.197731 0.228825 0.054113 0.107313 0.118007 3 0.152568 0.256662 0.029537 0.159737 0.160555 4 0.152568 0.256662 0.029537 0.159737 0.160555 5 0.184326 0.212389 0.028191 0.207833 0.113755 6 0.184326 0.212389 0.028191 0.207833 0.113755 7 0.012634 0.110348 0.004966 0.034342 0.073930 8 0.012634 0.110348 0.004966 0.034342 0.073930 9 0.080233 0.008334 0.009846 0.098517 0.040790 10 0.080233 0.008334 0.009846 0.098517 0.040790 11 0.145106 0.055690 0.274049 0.107069 0.179866 12 0.145106 0.055690 0.274049 0.107069 0.179866 13 0.048707 -0.000012 0.153372 0.074306 0.066670 14 0.048707 -0.000012 0.153372 0.074306 0.066670 15 0.102661 0.079485 0.253802 0.125713 0.146707 16 0.102661 0.079485 0.253802 0.125713 0.146707 17 0.051064 0.010372 0.130270 0.045077 0.089311 18 0.051064 0.010372 0.130270 0.045077 0.089311 19 0.024970 0.037908 0.061854 0.040093 0.010408 20 0.024970 0.037908 0.061854 0.040093 0.010408 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.129534 0.103499 0.213213 0.007571 0.049379 2 0.129534 0.103499 0.213213 0.007571 0.049379 3 0.119642 0.149857 0.178751 0.024027 0.286197 4 0.119642 0.149857 0.178751 0.024027 0.286197 5 0.092548 0.247106 0.135997 0.055282 0.239410 6 0.092548 0.247106 0.135997 0.055282 0.239410 7 0.009402 0.141977 0.091017 0.000199 0.130971 8 0.009402 0.141977 0.091017 0.000199 0.130971 9 0.003849 0.220283 -0.000045 0.033496 0.143475 10 0.003849 0.220283 -0.000045 0.033496 0.143475 11 0.194890 0.008400 0.114755 0.274087 0.057098 12 0.194890 0.008400 0.114755 0.274087 0.057098 13 0.066983 0.009748 0.000282 0.096917 0.000294 14 0.066983 0.009748 0.000282 0.096917 0.000294 15 0.231516 0.056676 0.159057 0.339972 0.066500 16 0.231516 0.056676 0.159057 0.339972 0.066500 17 0.006008 0.028438 0.097534 0.006701 0.026581 18 0.006008 0.028438 0.097534 0.006701 0.026581 19 0.145627 0.034018 0.009441 0.161749 0.000096 20 0.145627 0.034018 0.009441 0.161749 0.000096 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.099776 0.030230 0.341104 0.241864 0.227172 2 0.099776 0.030230 0.341104 0.241864 0.227172 3 0.169684 0.092336 0.284821 0.014985 0.198782 4 0.169684 0.092336 0.284821 0.014985 0.198782 5 0.149088 0.064457 0.285344 0.051584 0.204407 6 0.149088 0.064457 0.285344 0.051584 0.204407 7 0.017163 0.055199 0.000000 0.000686 0.122192 8 0.017163 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-0.015909 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005051 60 H 20 S -0.009541 -0.014798 -0.001601 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.586105 47 C 15 S 0.000000 2.071051 48 C 15 S 0.000000 -0.051511 0.777178 49 C 15 X 0.000000 0.000000 0.000000 0.619394 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.620057 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000201 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011070 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.000704 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016827 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.007280 0.142964 0.020290 0.241233 58 H 18 S 0.002166 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006571 0.136272 0.251283 0.009927 60 H 20 S -0.005051 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.814056 52 C 16 S 0.000000 2.071051 53 C 16 S 0.000000 -0.051511 0.777178 54 C 16 X 0.000000 0.000000 0.000000 0.619394 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.620057 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.007280 0.142964 0.020290 0.241233 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006571 0.136272 0.251283 0.009927 56 57 58 59 60 56 C 16 Z 0.814056 57 H 17 S 0.000000 0.592673 58 H 18 S 0.000000 0.000000 0.592673 59 H 19 S 0.000000 -0.024406 0.000000 0.602203 60 H 20 S 0.000000 0.000000 -0.024406 0.000000 0.602203 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99275 1.98649 2 C 1 S 1.12306 1.02571 3 C 1 X 0.93215 0.97462 4 C 1 Y 0.95898 1.01401 5 C 1 Z 0.99298 0.99208 6 C 2 S 1.99275 1.98649 7 C 2 S 1.12306 1.02571 8 C 2 X 0.93215 0.97462 9 C 2 Y 0.95898 1.01401 10 C 2 Z 0.99298 0.99208 11 C 3 S 1.99278 1.98675 12 C 3 S 1.13322 1.02177 13 C 3 X 0.95698 1.01078 14 C 3 Y 0.97485 1.00986 15 C 3 Z 1.00360 1.00392 16 C 4 S 1.99278 1.98675 17 C 4 S 1.13322 1.02177 18 C 4 X 0.95698 1.01078 19 C 4 Y 0.97485 1.00986 20 C 4 Z 1.00360 1.00392 21 C 5 S 1.99277 1.98675 22 C 5 S 1.13129 1.02090 23 C 5 X 0.96512 1.00966 24 C 5 Y 0.96989 1.01448 25 C 5 Z 1.00250 1.00293 26 C 6 S 1.99277 1.98675 27 C 6 S 1.13129 1.02090 28 C 6 X 0.96512 1.00966 29 C 6 Y 0.96989 1.01448 30 C 6 Z 1.00250 1.00293 31 H 7 S 0.93975 0.97044 32 H 8 S 0.93975 0.97044 33 H 9 S 0.93779 0.96754 34 H 10 S 0.93779 0.96754 35 C 11 S 1.99297 1.98700 36 C 11 S 1.14556 1.03116 37 C 11 X 0.93946 0.98609 38 C 11 Y 0.99278 1.03094 39 C 11 Z 0.99219 0.99180 40 C 12 S 1.99297 1.98700 41 C 12 S 1.14556 1.03116 42 C 12 X 0.93946 0.98609 43 C 12 Y 0.99278 1.03094 44 C 12 Z 0.99219 0.99180 45 H 13 S 0.93086 0.96557 46 H 14 S 0.93086 0.96557 47 C 15 S 1.99294 1.98726 48 C 15 S 1.14507 1.01779 49 C 15 X 0.99068 1.02702 50 C 15 Y 0.99553 1.03553 51 C 15 Z 1.00873 1.00927 52 C 16 S 1.99294 1.98726 53 C 16 S 1.14507 1.01779 54 C 16 X 0.99068 1.02702 55 C 16 Y 0.99553 1.03553 56 C 16 Z 1.00873 1.00927 57 H 17 S 0.93342 0.96328 58 H 18 S 0.93342 0.96328 59 H 19 S 0.93933 0.96862 60 H 20 S 0.93933 0.96862 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7642130 2 -0.0116194 4.7642130 3 0.5119984 -0.0302069 4.7787184 4 -0.0302069 0.5119984 -0.0122914 4.7787184 5 -0.0313597 0.5141546 0.5067024 -0.0339516 4.7819806 6 0.5141546 -0.0313597 -0.0339516 0.5067024 -0.0129851 7 -0.0254064 0.0013694 0.3916718 0.0000383 -0.0254390 8 0.0013694 -0.0254064 0.0000383 0.3916718 0.0014631 9 0.0014078 -0.0253767 -0.0256343 0.0014815 0.3932466 10 -0.0253767 0.0014078 0.0014815 -0.0256343 0.0000438 11 0.0000139 0.3836312 0.0007858 -0.0263444 -0.0250412 12 0.3836312 0.0000139 -0.0263444 0.0007858 0.0008177 13 -0.0000007 -0.0223804 -0.0000149 -0.0022267 0.0009131 14 -0.0223804 -0.0000007 -0.0022267 -0.0000149 0.0000018 15 -0.0000003 -0.0270666 0.0000342 0.0006541 -0.0063913 16 -0.0270666 -0.0000003 0.0006541 0.0000342 -0.0000082 17 -0.0000008 -0.0048412 -0.0000062 0.0000351 -0.0026143 18 -0.0048412 -0.0000008 0.0000351 -0.0000062 -0.0000014 19 0.0000000 0.0013995 0.0000001 -0.0000162 0.0000498 20 0.0013995 0.0000000 -0.0000162 0.0000001 0.0000001 6 7 8 9 10 6 4.7819806 7 0.0014631 0.6030557 8 -0.0254390 0.0000019 0.6030557 9 0.0000438 -0.0038039 -0.0000346 0.6043560 10 0.3932466 -0.0000346 -0.0038039 0.0000019 0.6043560 11 0.0008177 -0.0000142 -0.0037191 -0.0037695 -0.0000144 12 -0.0250412 -0.0037191 -0.0000142 -0.0000144 -0.0037695 13 0.0000018 0.0000003 0.0005258 0.0000351 -0.0000003 14 0.0009131 0.0005258 0.0000003 -0.0000003 0.0000351 15 -0.0000082 0.0000006 0.0000364 -0.0028357 0.0000001 16 -0.0063913 0.0000364 0.0000006 0.0000001 -0.0028357 17 -0.0000014 0.0000054 0.0000016 -0.0013059 0.0000000 18 -0.0026143 0.0000016 0.0000054 0.0000000 -0.0013059 19 0.0000001 0.0000000 -0.0000023 -0.0000065 0.0000000 20 0.0000498 -0.0000023 0.0000000 0.0000000 -0.0000065 11 12 13 14 15 11 4.7785782 12 0.0000001 4.7785782 13 0.3991904 0.0000000 0.5861045 14 0.0000000 0.3991904 0.0000000 0.5861045 15 0.6100937 0.0000000 -0.0284008 0.0000000 4.7987149 16 0.0000000 0.6100937 0.0000000 -0.0284008 0.0000000 17 -0.0254920 0.0000000 0.0021656 0.0000000 0.3972061 18 0.0000000 -0.0254920 0.0000000 0.0021656 0.0000000 19 -0.0257540 0.0000000 -0.0050511 0.0000000 0.3909116 20 0.0000000 -0.0257540 0.0000000 -0.0050511 0.0000000 16 17 18 19 20 16 4.7987149 17 0.0000000 0.5926729 18 0.3972061 0.0000000 0.5926729 19 0.0000000 -0.0244060 0.0000000 0.6022027 20 0.3909116 0.0000000 -0.0244060 0.0000000 0.6022027 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.999929 5.992906 1 C 5.999929 0.000071 5.992906 0.007094 2 C 5.999929 5.992906 2 C 5.999929 0.000071 5.992906 0.007094 3 C 6.061428 6.033077 3 C 6.061428 -0.061428 6.033077 -0.033077 4 C 6.061428 6.033077 4 C 6.061428 -0.061428 6.033077 -0.033077 5 C 6.061582 6.034722 5 C 6.061582 -0.061582 6.034722 -0.034722 6 C 6.061582 6.034722 6 C 6.061582 -0.061582 6.034722 -0.034722 7 H 0.939751 0.970438 7 H 0.939751 0.060249 0.970438 0.029562 8 H 0.939751 0.970438 8 H 0.939751 0.060249 0.970438 0.029562 9 H 0.937791 0.967538 9 H 0.937791 0.062209 0.967538 0.032462 10 H 0.937791 0.967538 10 H 0.937791 0.062209 0.967538 0.032462 11 C 6.062962 6.026984 11 C 6.062962 -0.062962 6.026984 -0.026984 12 C 6.062962 6.026984 12 C 6.062962 -0.062962 6.026984 -0.026984 13 H 0.930862 0.965572 13 H 0.930862 0.069138 0.965572 0.034428 14 H 0.930862 0.965572 14 H 0.930862 0.069138 0.965572 0.034428 15 C 6.132949 6.076863 15 C 6.132949 -0.132949 6.076863 -0.076863 16 C 6.132949 6.076863 16 C 6.132949 -0.132949 6.076863 -0.076863 17 H 0.933419 0.963281 17 H 0.933419 0.066581 0.963281 0.036719 18 H 0.933419 0.963281 18 H 0.933419 0.066581 0.963281 0.036719 19 H 0.939328 0.968620 19 H 0.939328 0.060672 0.968620 0.031380 20 H 0.939328 0.968620 20 H 0.939328 0.060672 0.968620 0.031380 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.769 0.096 1 3 1.370 1.414 1 6 1.370 1.416 1 12 1.564 1.000 2 4 1.370 1.414 2 5 1.370 1.416 2 11 1.564 1.000 3 4 2.761 0.114 3 5 1.399 1.431 3 7 1.100 0.970 4 6 1.399 1.431 4 8 1.100 0.970 5 6 2.746 0.117 5 9 1.097 0.965 6 10 1.097 0.965 11 13 1.049 0.970 11 15 1.304 1.969 12 14 1.049 0.970 12 16 1.304 1.969 15 17 1.068 0.971 15 19 1.092 0.975 16 18 1.068 0.971 16 20 1.092 0.975 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.978 3.978 0.000 4 C 3.978 3.978 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.974 3.974 0.000 12 C 3.974 3.974 0.000 13 H 0.995 0.995 0.000 14 H 0.995 0.995 0.000 15 C 3.976 3.976 0.000 16 C 3.976 3.976 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 18.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 24.1 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 78.07% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 18.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 24.1 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 78.07% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 19.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 24.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 78.62% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22130 BLOCKS, COMPUTED 32180 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.59 , TOTAL = 22.1 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 2.61 , TOTAL = 27.4 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 99.38%, TOTAL = 80.60% NSERCH= 3 ENERGY= -379.7593758 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0733450 -0.0183842 0.0000000 2 C 6.0 -0.0733450 0.0183842 0.0000000 3 C 6.0 -0.0322471 -0.0290226 0.0000000 4 C 6.0 0.0322471 0.0290226 0.0000000 5 C 6.0 0.0201666 -0.0400284 0.0000000 6 C 6.0 -0.0201666 0.0400284 0.0000000 7 H 1.0 -0.0026177 0.0158472 0.0000000 8 H 1.0 0.0026177 -0.0158472 0.0000000 9 H 1.0 0.0122287 0.0113393 0.0000000 10 H 1.0 -0.0122287 -0.0113393 0.0000000 11 C 6.0 0.0617431 -0.0464651 0.0000000 12 C 6.0 -0.0617431 0.0464651 0.0000000 13 H 1.0 -0.0073690 0.0330691 0.0000000 14 H 1.0 0.0073690 -0.0330691 0.0000000 15 C 6.0 -0.0321354 0.0133265 0.0000000 16 C 6.0 0.0321354 -0.0133265 0.0000000 17 H 1.0 0.0001203 -0.0093548 0.0000000 18 H 1.0 -0.0001203 0.0093548 0.0000000 19 H 1.0 0.0087423 -0.0032127 0.0000000 20 H 1.0 -0.0087423 0.0032127 0.0000000 MAXIMUM GRADIENT = 0.0733450 RMS GRADIENT = 0.0249322 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0084807236 PREDICTED ENERGY CHANGE WAS -0.0112995771 RATIO= -0.751 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.146710 TRIM/QA LAMBDA FOR NON-TS MODES = -0.46734686 TRIM/QA STEP HAS LENGTH = 0.106066 RADIUS OF STEP TAKEN= 0.10607 CURRENT TRUST RADIUS= 0.10607 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3773834710 -0.2840611793 0.0000000000 C 6.0 0.4398379716 -1.3130157464 0.0000000000 C 6.0 -0.9129624311 -1.0306067325 0.0000000000 H 1.0 0.7746662755 -2.3506111408 0.0000000000 H 1.0 -1.6294392113 -1.8476151568 0.0000000000 C 6.0 -2.8718774816 0.5701310782 0.0000000000 H 1.0 -3.1833937212 1.5997137164 0.0000000000 C 6.0 -3.7663979472 -0.3876465853 0.0000000000 H 1.0 -3.4794678510 -1.4242897340 0.0000000000 H 1.0 -4.8264321050 -0.1902436390 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3773834710 0.2840611793 0.0000000000 C 6.0 1.3773834710 -0.2840611793 0.0000000000 C 6.0 -0.4398379716 1.3130157464 0.0000000000 C 6.0 0.4398379716 -1.3130157464 0.0000000000 C 6.0 0.9129624311 1.0306067325 0.0000000000 C 6.0 -0.9129624311 -1.0306067325 0.0000000000 H 1.0 -0.7746662755 2.3506111408 0.0000000000 H 1.0 0.7746662755 -2.3506111408 0.0000000000 H 1.0 1.6294392113 1.8476151568 0.0000000000 H 1.0 -1.6294392113 -1.8476151568 0.0000000000 C 6.0 2.8718774816 -0.5701310782 0.0000000000 C 6.0 -2.8718774816 0.5701310782 0.0000000000 H 1.0 3.1833937212 -1.5997137164 0.0000000000 H 1.0 -3.1833937212 1.5997137164 0.0000000000 C 6.0 3.7663979472 0.3876465853 0.0000000000 C 6.0 -3.7663979472 -0.3876465853 0.0000000000 H 1.0 3.4794678510 1.4242897340 0.0000000000 H 1.0 -3.4794678510 -1.4242897340 0.0000000000 H 1.0 4.8264321050 0.1902436390 0.0000000000 H 1.0 -4.8264321050 -0.1902436390 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8127396 * 1.3920270 * 2.4192868 * 2 C 2.8127396 * 0.0000000 2.4192868 * 1.3920270 * 3 C 1.3920270 * 2.4192868 * 0.0000000 2.7694532 * 4 C 2.4192868 * 1.3920270 * 2.7694532 * 0.0000000 5 C 2.4089447 * 1.3942879 * 1.3819637 * 2.3909021 * 6 C 1.3942879 * 2.4089447 * 2.3909021 * 1.3819637 * 7 H 2.1526488 * 3.4018842 1.0902817 * 3.8596868 8 H 3.4018842 2.1526488 * 3.8596868 1.0902817 * 9 H 3.3890535 2.1465265 * 2.1372189 * 3.3770903 10 H 2.1465265 * 3.3890535 3.3770903 2.1372189 * 11 C 4.3342661 1.5216269 * 3.8096852 2.5429695 * 12 C 1.5216269 * 4.3342661 2.5429695 * 3.8096852 13 H 4.9345006 2.2344159 * 4.6488494 2.7584949 * 14 H 2.2344159 * 4.9345006 2.7584949 * 4.6488494 15 C 5.1448243 2.4816489 * 4.3068235 3.7360746 16 C 2.4816489 * 5.1448243 3.7360746 4.3068235 17 H 4.9889003 2.7087306 * 3.9208851 4.0905001 18 H 2.7087306 * 4.9889003 4.0905001 3.9208851 19 H 6.2045249 3.4815085 5.3846279 4.6370246 20 H 3.4815085 6.2045249 4.6370246 5.3846279 C C H H 1 C 2.4089447 * 1.3942879 * 2.1526488 * 3.4018842 2 C 1.3942879 * 2.4089447 * 3.4018842 2.1526488 * 3 C 1.3819637 * 2.3909021 * 1.0902817 * 3.8596868 4 C 2.3909021 * 1.3819637 * 3.8596868 1.0902817 * 5 C 0.0000000 2.7536526 * 2.1425457 * 3.3840449 6 C 2.7536526 * 0.0000000 3.3840449 2.1425457 * 7 H 2.1425457 * 3.3840449 0.0000000 4.9499416 8 H 3.3840449 2.1425457 * 4.9499416 0.0000000 9 H 1.0866654 * 3.8403082 2.4561613 * 4.2843600 10 H 3.8403082 1.0866654 * 4.2843600 2.4561613 * 11 C 2.5297648 * 3.8127485 4.6720463 2.7510733 * 12 C 3.8127485 2.5297648 * 2.7510733 * 4.6720463 13 H 3.4746862 4.1357002 5.5920752 2.5230566 * 14 H 4.1357002 3.4746862 2.5230566 * 5.5920752 15 C 2.9249773 * 4.8895660 4.9471703 4.0556767 16 C 4.8895660 2.9249773 * 4.0556767 4.9471703 17 H 2.5965239 * 5.0318943 4.3538177 4.6439023 18 H 5.0318943 2.5965239 * 4.6439023 4.3538177 19 H 4.0026810 5.8678041 6.0032900 4.7825463 20 H 5.8678041 4.0026810 4.7825463 6.0032900 H H C C 1 C 3.3890535 2.1465265 * 4.3342661 1.5216269 * 2 C 2.1465265 * 3.3890535 1.5216269 * 4.3342661 3 C 2.1372189 * 3.3770903 3.8096852 2.5429695 * 4 C 3.3770903 2.1372189 * 2.5429695 * 3.8096852 5 C 1.0866654 * 3.8403082 2.5297648 * 3.8127485 6 C 3.8403082 1.0866654 * 3.8127485 2.5297648 * 7 H 2.4561613 * 4.2843600 4.6720463 2.7510733 * 8 H 4.2843600 2.4561613 * 2.7510733 * 4.6720463 9 H 0.0000000 4.9269682 2.7182990 * 4.6790830 10 H 4.9269682 0.0000000 4.6790830 2.7182990 * 11 C 2.7182990 * 4.6790830 0.0000000 5.8558448 12 C 4.6790830 2.7182990 * 5.8558448 0.0000000 13 H 3.7813822 4.8192132 1.0756778 * 6.4323041 14 H 4.8192132 3.7813822 6.4323041 1.0756778 * 15 C 2.5880689 * 5.8405012 1.3105361 * 6.6407832 16 C 5.8405012 2.5880689 * 6.6407832 1.3105361 * 17 H 1.8978436 * 6.0668190 2.0849174 * 6.4085236 18 H 6.0668190 1.8978436 * 6.4085236 2.0849174 * 19 H 3.6010615 6.7698702 2.0972490 * 7.7076770 20 H 6.7698702 3.6010615 7.7076770 2.0972490 * H H C C 1 C 4.9345006 2.2344159 * 5.1448243 2.4816489 * 2 C 2.2344159 * 4.9345006 2.4816489 * 5.1448243 3 C 4.6488494 2.7584949 * 4.3068235 3.7360746 4 C 2.7584949 * 4.6488494 3.7360746 4.3068235 5 C 3.4746862 4.1357002 2.9249773 * 4.8895660 6 C 4.1357002 3.4746862 4.8895660 2.9249773 * 7 H 5.5920752 2.5230566 * 4.9471703 4.0556767 8 H 2.5230566 * 5.5920752 4.0556767 4.9471703 9 H 3.7813822 4.8192132 2.5880689 * 5.8405012 10 H 4.8192132 3.7813822 5.8405012 2.5880689 * 11 C 1.0756778 * 6.4323041 1.3105361 * 6.6407832 12 C 6.4323041 1.0756778 * 6.6407832 1.3105361 * 13 H 0.0000000 7.1254697 2.0711096 * 7.0546943 14 H 7.1254697 0.0000000 7.0546943 2.0711096 * 15 C 2.0711096 * 7.0546943 0.0000000 7.5725883 16 C 7.0546943 2.0711096 * 7.5725883 0.0000000 17 H 3.0384629 6.6651705 1.0756198 * 7.4689815 18 H 6.6651705 3.0384629 7.4689815 1.0756198 * 19 H 2.4297165 * 8.1328910 1.0782580 * 8.6122404 20 H 8.1328910 2.4297165 * 8.6122404 1.0782580 * H H H H 1 C 4.9889003 2.7087306 * 6.2045249 3.4815085 2 C 2.7087306 * 4.9889003 3.4815085 6.2045249 3 C 3.9208851 4.0905001 5.3846279 4.6370246 4 C 4.0905001 3.9208851 4.6370246 5.3846279 5 C 2.5965239 * 5.0318943 4.0026810 5.8678041 6 C 5.0318943 2.5965239 * 5.8678041 4.0026810 7 H 4.3538177 4.6439023 6.0032900 4.7825463 8 H 4.6439023 4.3538177 4.7825463 6.0032900 9 H 1.8978436 * 6.0668190 3.6010615 6.7698702 10 H 6.0668190 1.8978436 * 6.7698702 3.6010615 11 C 2.0849174 * 6.4085236 2.0972490 * 7.7076770 12 C 6.4085236 2.0849174 * 7.7076770 2.0972490 * 13 H 3.0384629 6.6651705 2.4297165 * 8.1328910 14 H 6.6651705 3.0384629 8.1328910 2.4297165 * 15 C 1.0756198 * 7.4689815 1.0782580 * 8.6122404 16 C 7.4689815 1.0756198 * 8.6122404 1.0782580 * 17 H 0.0000000 7.5193877 1.8267957 * 8.4613647 18 H 7.5193877 0.0000000 8.4613647 1.8267957 * 19 H 1.8267957 * 8.4613647 0.0000000 9.6603601 20 H 8.4613647 1.8267957 * 9.6603601 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 22.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 27.5 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 80.69% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 269 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 269 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4810 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4810 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1554 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1554 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1554 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1239 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3990 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3990 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4215 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4215 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4215 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3083 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2332 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2332 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3735 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3735 SCHWARZ INEQUALITY TEST SKIPPED 21440 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355432 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 23.4 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 28.7 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 81.46% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.3393149931 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-04 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.770821638 -379.770821638 0.013636637 0.005028206 2 1 0 -379.771888856 -0.001067218 0.007434087 0.001967836 3 2 0 -379.771998619 -0.000109763 0.000831339 0.000298555 4 3 0 -379.772001135 -0.000002517 0.000201147 0.000118432 5 4 0 -379.772001434 -0.000000299 0.000047204 0.000016342 6 5 0 -379.772001441 -0.000000007 0.000020107 0.000006292 7 6 0 -379.772001441 -0.000000001 0.000004004 0.000001275 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7720014415 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0398 -11.0397 -11.0322 -11.0322 -11.0285 BU AG BU AG BU 1 C 1 S 0.701288 0.701377 -0.014063 0.014600 -0.008698 2 C 1 S 0.025598 0.025522 0.003490 -0.003438 -0.004953 3 C 1 X 0.000995 0.000759 -0.002911 0.002895 -0.002039 4 C 1 Y -0.000224 -0.000183 0.000452 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-0.061906 0.063929 60 H 20 S -0.331789 0.036335 0.114468 -0.061906 -0.063929 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.69 , TOTAL = 24.1 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.74 , TOTAL = 29.5 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 93.38%, TOTAL = 81.76% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1414.6282187186 TWO ELECTRON ENERGY = 581.5169022840 NUCLEAR REPULSION ENERGY = 453.3393149931 ------------------ TOTAL ENERGY = -379.7720014415 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.5169022840 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1791.4381688687 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.3393149931 ------------------ TOTAL POTENTIAL ENERGY = -756.5819515915 TOTAL KINETIC ENERGY = 376.8099501500 VIRIAL RATIO (V/T) = 2.0078608627 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.5944119911 BARE H ENERGY= -1414.6282187186 ELECTRONIC ENERGY = -833.1113153549 KINETIC ENERGY= 376.8099501500 N-N REPULSION= 453.3393149931 TOTAL ENERGY= -379.7720003617 SIGMA PART(1+2)= -750.2301505058 (K,V1,2)= 364.3152066692 -1616.5974725013 502.0521153263 PI PART(1+2)= -82.8811648490 (K,V1,2)= 12.4947434809 -174.8406963674 79.4647880375 SIGMA SKELETON, ERROR= -296.8908355127 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000889 1.001090 -0.000012 0.000022 -0.000422 2 1.000889 1.001090 -0.000012 0.000022 -0.000422 3 -0.000416 -0.000533 0.000004 0.000025 0.986896 4 -0.000416 -0.000533 0.000004 0.000025 0.986896 5 -0.000463 -0.000568 0.000005 0.000018 0.013995 6 -0.000463 -0.000568 0.000005 0.000018 0.013995 7 0.000000 -0.000001 0.000000 0.000000 -0.000465 8 0.000000 -0.000001 0.000000 0.000000 -0.000465 9 0.000001 0.000000 0.000000 0.000000 -0.000009 10 0.000001 0.000000 0.000000 0.000000 -0.000009 11 -0.000014 0.000010 1.000336 1.000269 0.000005 12 -0.000014 0.000010 1.000336 1.000269 0.000005 13 0.000001 0.000001 -0.000504 -0.000504 0.000000 14 0.000001 0.000001 -0.000504 -0.000504 0.000000 15 0.000002 0.000002 0.000172 0.000172 0.000000 16 0.000002 0.000002 0.000172 0.000172 0.000000 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000551 -0.000451 -0.000549 0.000001 0.000001 2 -0.000551 -0.000451 -0.000549 0.000001 0.000001 3 0.995229 0.013979 0.005756 0.000000 0.000000 4 0.995229 0.013979 0.005756 0.000000 0.000000 5 0.005775 0.986924 0.995249 0.000007 0.000007 6 0.005775 0.986924 0.995249 0.000007 0.000007 7 -0.000478 -0.000002 0.000000 0.000000 0.000000 8 -0.000478 -0.000002 0.000000 0.000000 0.000000 9 -0.000007 -0.000467 -0.000481 0.000000 0.000000 10 -0.000007 -0.000467 -0.000481 0.000000 0.000000 11 0.000033 0.000010 0.000018 0.000175 0.000175 12 0.000033 0.000010 0.000018 0.000175 0.000175 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000006 0.000006 1.000807 1.000807 16 0.000000 0.000006 0.000006 1.000807 1.000807 17 0.000000 0.000000 0.000000 -0.000500 -0.000500 18 0.000000 0.000000 0.000000 -0.000500 -0.000500 19 0.000000 0.000000 0.000000 -0.000492 -0.000492 20 0.000000 0.000000 0.000000 -0.000492 -0.000492 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.314495 0.240671 0.054201 0.107934 0.256402 2 0.314495 0.240671 0.054201 0.107934 0.256402 3 0.275713 0.052497 0.054811 0.430931 0.096797 4 0.275713 0.052497 0.054811 0.430931 0.096797 5 0.279710 0.077325 0.045916 0.337319 0.169349 6 0.279710 0.077325 0.045916 0.337319 0.169349 7 0.016291 0.003665 0.003343 0.063756 0.005368 8 0.016291 0.003665 0.003343 0.063756 0.005368 9 0.017850 0.009022 0.000628 0.048427 0.018578 10 0.017850 0.009022 0.000628 0.048427 0.018578 11 0.065647 0.327221 0.360356 0.005210 0.141268 12 0.065647 0.327221 0.360356 0.005210 0.141268 13 0.004871 0.032876 0.039323 0.000736 0.009250 14 0.004871 0.032876 0.039323 0.000736 0.009250 15 0.021970 0.216302 0.363052 0.003705 0.233661 16 0.021970 0.216302 0.363052 0.003705 0.233661 17 0.002411 0.023297 0.039572 0.001629 0.027447 18 0.002411 0.023297 0.039572 0.001629 0.027447 19 0.001042 0.017123 0.038798 0.000352 0.041879 20 0.001042 0.017123 0.038798 0.000352 0.041879 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.197323 0.230147 0.068995 0.117716 0.100474 2 0.197323 0.230147 0.068995 0.117716 0.100474 3 0.138149 0.266156 0.034897 0.162075 0.158488 4 0.138149 0.266156 0.034897 0.162075 0.158488 5 0.167055 0.227881 0.036572 0.208894 0.105634 6 0.167055 0.227881 0.036572 0.208894 0.105634 7 0.002970 0.121970 0.007138 0.037312 0.074876 8 0.002970 0.121970 0.007138 0.037312 0.074876 9 0.068398 0.025524 0.013699 0.100219 0.036136 10 0.068398 0.025524 0.013699 0.100219 0.036136 11 0.162746 0.042400 0.263852 0.098800 0.185945 12 0.162746 0.042400 0.263852 0.098800 0.185945 13 0.037515 0.003130 0.134822 0.063252 0.076027 14 0.037515 0.003130 0.134822 0.063252 0.076027 15 0.132532 0.052903 0.249587 0.125780 0.156379 16 0.132532 0.052903 0.249587 0.125780 0.156379 17 0.053966 0.002302 0.121383 0.039451 0.101375 18 0.053966 0.002302 0.121383 0.039451 0.101375 19 0.039345 0.027587 0.069054 0.046500 0.004665 20 0.039345 0.027587 0.069054 0.046500 0.004665 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.123802 0.093817 0.233411 0.009369 0.031227 2 0.123802 0.093817 0.233411 0.009369 0.031227 3 0.122137 0.199522 0.088347 0.026180 0.338312 4 0.122137 0.199522 0.088347 0.026180 0.338312 5 0.088137 0.215488 0.176484 0.066030 0.257239 6 0.088137 0.215488 0.176484 0.066030 0.257239 7 0.015606 0.182916 0.017688 0.000009 0.168261 8 0.015606 0.182916 0.017688 0.000009 0.168261 9 0.002288 0.210438 0.011937 0.038230 0.136723 10 0.002288 0.210438 0.011937 0.038230 0.136723 11 0.197273 0.014398 0.133220 0.242944 0.029691 12 0.197273 0.014398 0.133220 0.242944 0.029691 13 0.074760 0.009314 0.000367 0.081475 0.004543 14 0.074760 0.009314 0.000367 0.081475 0.004543 15 0.225027 0.038559 0.199561 0.347746 0.024476 16 0.225027 0.038559 0.199561 0.347746 0.024476 17 0.014960 0.003289 0.129665 0.000001 0.009160 18 0.014960 0.003289 0.129665 0.000001 0.009160 19 0.136011 0.032258 0.009321 0.188016 0.000368 20 0.136011 0.032258 0.009321 0.188016 0.000368 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.147910 0.031067 0.332549 0.202820 0.232656 2 0.147910 0.031067 0.332549 0.202820 0.232656 3 0.158337 0.090723 0.282128 0.010438 0.229764 4 0.158337 0.090723 0.282128 0.010438 0.229764 5 0.112297 0.060536 0.281855 0.062221 0.172587 6 0.112297 0.060536 0.281855 0.062221 0.172587 7 0.000077 0.058797 0.000000 0.002027 0.042269 8 0.000077 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0.000039 0.000026 0.000000 41 C 12 S 0.000021 -0.002607 -0.004022 -0.002354 0.000000 42 C 12 X 0.000042 -0.003809 -0.003179 -0.003903 0.000000 43 C 12 Y 0.000024 -0.002359 -0.001483 -0.001142 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000886 45 H 13 S 0.000000 0.000002 0.000005 -0.000001 0.000000 46 H 14 S -0.000001 0.000294 0.000174 0.000499 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000003 0.000007 0.000000 0.000000 53 C 16 S 0.000003 -0.000722 -0.001320 0.000022 0.000000 54 C 16 X 0.000006 -0.001071 -0.001323 -0.000015 0.000000 55 C 16 Y 0.000001 -0.000164 -0.000405 -0.000215 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.001118 57 H 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 58 H 18 S 0.000013 -0.001092 -0.001117 -0.000325 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000020 0.000039 -0.000010 0.000000 31 32 33 34 35 31 H 7 S 0.602051 32 H 8 S 0.000002 0.602051 33 H 9 S -0.004047 -0.000036 0.603270 34 H 10 S -0.000036 -0.004047 0.000002 0.603270 35 C 11 S 0.000000 0.000013 0.000013 0.000000 2.070928 36 C 11 S -0.000004 -0.001555 -0.001475 -0.000004 -0.052698 37 C 11 X -0.000009 -0.001774 -0.001168 -0.000011 0.000000 38 C 11 Y -0.000002 -0.000149 -0.001003 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000013 0.000000 0.000000 0.000013 0.000000 41 C 12 S -0.001555 -0.000004 -0.000004 -0.001475 0.000000 42 C 12 X -0.001774 -0.000009 -0.000011 -0.001168 0.000000 43 C 12 Y -0.000149 -0.000002 0.000000 -0.001003 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000561 0.000027 -0.000001 -0.007058 46 H 14 S 0.000561 0.000000 -0.000001 0.000027 0.000000 47 C 15 S 0.000000 0.000000 0.000014 0.000000 0.000000 48 C 15 S 0.000000 0.000009 -0.001233 0.000000 -0.003417 49 C 15 X 0.000000 0.000016 -0.000121 0.000000 -0.004409 50 C 15 Y 0.000000 0.000003 -0.001327 0.000000 -0.004830 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000014 0.000000 53 C 16 S 0.000009 0.000000 0.000000 -0.001233 0.000000 54 C 16 X 0.000016 0.000000 0.000000 -0.000121 0.000000 55 C 16 Y 0.000003 0.000000 0.000000 -0.001327 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000005 0.000001 -0.001380 0.000000 0.000164 58 H 18 S 0.000001 0.000005 0.000000 -0.001380 0.000000 59 H 19 S 0.000000 -0.000002 -0.000001 0.000000 0.000178 60 H 20 S -0.000002 0.000000 0.000000 -0.000001 0.000000 36 37 38 39 40 36 C 11 S 0.803486 37 C 11 X 0.000000 0.601415 38 C 11 Y 0.000000 0.000000 0.619919 39 C 11 Z 0.000000 0.000000 0.000000 0.780538 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070928 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052698 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.140026 0.020914 0.240077 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.007058 47 C 15 S -0.003396 -0.004234 -0.005153 0.000000 0.000000 48 C 15 S 0.041684 0.053923 0.069635 0.000000 0.000000 49 C 15 X 0.057942 0.003657 0.066238 0.000000 0.000000 50 C 15 Y 0.062749 0.067540 0.013985 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.193906 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003417 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004409 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004830 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.009145 -0.000962 -0.016418 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000164 59 H 19 S -0.009389 -0.014275 -0.001363 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000178 41 42 43 44 45 41 C 12 S 0.803486 42 C 12 X 0.000000 0.601415 43 C 12 Y 0.000000 0.000000 0.619919 44 C 12 Z 0.000000 0.000000 0.000000 0.780538 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.597430 46 H 14 S 0.140026 0.020914 0.240077 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000199 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011256 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.000879 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.017010 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003396 -0.004234 -0.005153 0.000000 0.000000 53 C 16 S 0.041684 0.053923 0.069635 0.000000 0.000000 54 C 16 X 0.057942 0.003657 0.066238 0.000000 0.000000 55 C 16 Y 0.062749 0.067540 0.013985 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.193906 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002184 58 H 18 S -0.009145 -0.000962 -0.016418 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004995 60 H 20 S -0.009389 -0.014275 -0.001363 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.597430 47 C 15 S 0.000000 2.070936 48 C 15 S 0.000000 -0.051577 0.778901 49 C 15 X 0.000000 0.000000 0.000000 0.617557 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.620560 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000199 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011256 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.000879 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.017010 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006996 0.139078 0.020230 0.242667 58 H 18 S 0.002184 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006978 0.140928 0.250222 0.010337 60 H 20 S -0.004995 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.817459 52 C 16 S 0.000000 2.070936 53 C 16 S 0.000000 -0.051577 0.778901 54 C 16 X 0.000000 0.000000 0.000000 0.617557 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.620560 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006996 0.139078 0.020230 0.242667 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006978 0.140928 0.250222 0.010337 56 57 58 59 60 56 C 16 Z 0.817459 57 H 17 S 0.000000 0.598412 58 H 18 S 0.000000 0.000000 0.598412 59 H 19 S 0.000000 -0.024429 0.000000 0.594215 60 H 20 S 0.000000 0.000000 -0.024429 0.000000 0.594215 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99272 1.98629 2 C 1 S 1.12746 1.03028 3 C 1 X 0.93203 0.97630 4 C 1 Y 0.95355 1.00668 5 C 1 Z 0.99054 0.98984 6 C 2 S 1.99272 1.98629 7 C 2 S 1.12746 1.03028 8 C 2 X 0.93203 0.97630 9 C 2 Y 0.95355 1.00668 10 C 2 Z 0.99054 0.98984 11 C 3 S 1.99277 1.98674 12 C 3 S 1.13304 1.02123 13 C 3 X 0.95840 1.01249 14 C 3 Y 0.97457 1.00913 15 C 3 Z 1.00491 1.00513 16 C 4 S 1.99277 1.98674 17 C 4 S 1.13304 1.02123 18 C 4 X 0.95840 1.01249 19 C 4 Y 0.97457 1.00913 20 C 4 Z 1.00491 1.00513 21 C 5 S 1.99277 1.98674 22 C 5 S 1.13163 1.02088 23 C 5 X 0.96737 1.01312 24 C 5 Y 0.96839 1.01155 25 C 5 Z 1.00319 1.00354 26 C 6 S 1.99277 1.98674 27 C 6 S 1.13163 1.02088 28 C 6 X 0.96737 1.01312 29 C 6 Y 0.96839 1.01155 30 C 6 Z 1.00319 1.00354 31 H 7 S 0.93920 0.97050 32 H 8 S 0.93920 0.97050 33 H 9 S 0.93736 0.96772 34 H 10 S 0.93736 0.96772 35 C 11 S 1.99291 1.98686 36 C 11 S 1.14321 1.02953 37 C 11 X 0.94201 0.99035 38 C 11 Y 0.98850 1.02574 39 C 11 Z 0.99269 0.99217 40 C 12 S 1.99291 1.98686 41 C 12 S 1.14321 1.02953 42 C 12 X 0.94201 0.99035 43 C 12 Y 0.98850 1.02574 44 C 12 Z 0.99269 0.99217 45 H 13 S 0.93562 0.96829 46 H 14 S 0.93562 0.96829 47 C 15 S 1.99293 1.98723 48 C 15 S 1.14633 1.01892 49 C 15 X 0.99226 1.02881 50 C 15 Y 0.99293 1.03295 51 C 15 Z 1.00866 1.00933 52 C 16 S 1.99293 1.98723 53 C 16 S 1.14633 1.01892 54 C 16 X 0.99226 1.02881 55 C 16 Y 0.99293 1.03295 56 C 16 Z 1.00866 1.00933 57 H 17 S 0.93614 0.96525 58 H 18 S 0.93614 0.96525 59 H 19 S 0.93588 0.96641 60 H 20 S 0.93588 0.96641 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7636246 2 -0.0108144 4.7636246 3 0.5038115 -0.0290333 4.7775855 4 -0.0290333 0.5038115 -0.0115004 4.7775855 5 -0.0302144 0.5042947 0.5150231 -0.0332900 4.7819110 6 0.5042947 -0.0302144 -0.0332900 0.5150231 -0.0122798 7 -0.0259292 0.0013789 0.3930450 0.0000333 -0.0258378 8 0.0013789 -0.0259292 0.0000333 0.3930450 0.0014288 9 0.0014230 -0.0257901 -0.0261265 0.0014342 0.3948599 10 -0.0257901 0.0014230 0.0014342 -0.0261265 0.0000409 11 0.0000158 0.3972345 0.0007848 -0.0262745 -0.0255721 12 0.3972345 0.0000158 -0.0262745 0.0007848 0.0008057 13 -0.0000007 -0.0230604 -0.0000148 -0.0024916 0.0009657 14 -0.0230604 -0.0000007 -0.0024916 -0.0000148 0.0000064 15 -0.0000002 -0.0272554 0.0000355 0.0006692 -0.0063109 16 -0.0272554 -0.0000002 0.0006692 0.0000355 -0.0000079 17 -0.0000008 -0.0047744 -0.0000030 0.0000290 -0.0025215 18 -0.0047744 -0.0000008 0.0000290 -0.0000030 -0.0000011 19 0.0000000 0.0013962 0.0000000 -0.0000156 0.0000486 20 0.0013962 0.0000000 -0.0000156 0.0000000 0.0000001 6 7 8 9 10 6 4.7819110 7 0.0014288 0.6020510 8 -0.0258378 0.0000020 0.6020510 9 0.0000409 -0.0040472 -0.0000358 0.6032697 10 0.3948599 -0.0000358 -0.0040472 0.0000020 0.6032697 11 0.0008057 -0.0000148 -0.0034656 -0.0036330 -0.0000147 12 -0.0255721 -0.0034656 -0.0000148 -0.0000147 -0.0036330 13 0.0000064 0.0000003 0.0005614 0.0000267 -0.0000006 14 0.0009657 0.0005614 0.0000003 -0.0000006 0.0000267 15 -0.0000079 0.0000005 0.0000282 -0.0026664 0.0000001 16 -0.0063109 0.0000282 0.0000005 0.0000001 -0.0026664 17 -0.0000011 0.0000053 0.0000013 -0.0013797 0.0000000 18 -0.0025215 0.0000013 0.0000053 0.0000000 -0.0013797 19 0.0000001 0.0000000 -0.0000018 -0.0000014 0.0000000 20 0.0000486 -0.0000018 0.0000000 0.0000000 -0.0000014 11 12 13 14 15 11 4.7708892 12 0.0000001 4.7708892 13 0.3939583 0.0000000 0.5974297 14 0.0000000 0.3939583 0.0000000 0.5974297 15 0.6058206 0.0000000 -0.0289461 0.0000000 4.8022595 16 0.0000000 0.6058206 0.0000000 -0.0289461 0.0000000 17 -0.0263614 0.0000000 0.0021835 0.0000000 0.3949790 18 0.0000000 -0.0263614 0.0000000 0.0021835 0.0000000 19 -0.0248493 0.0000000 -0.0049950 0.0000000 0.3945093 20 0.0000000 -0.0248493 0.0000000 -0.0049950 0.0000000 16 17 18 19 20 16 4.8022595 17 0.0000000 0.5984122 18 0.3949790 0.0000000 0.5984122 19 0.0000000 -0.0244291 0.0000000 0.5942152 20 0.3945093 0.0000000 -0.0244291 0.0000000 0.5942152 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.996306 5.989389 1 C 5.996306 0.003694 5.989389 0.010611 2 C 5.996306 5.989389 2 C 5.996306 0.003694 5.989389 0.010611 3 C 6.063701 6.034724 3 C 6.063701 -0.063701 6.034724 -0.034724 4 C 6.063701 6.034724 4 C 6.063701 -0.063701 6.034724 -0.034724 5 C 6.063350 6.035837 5 C 6.063350 -0.063350 6.035837 -0.035837 6 C 6.063350 6.035837 6 C 6.063350 -0.063350 6.035837 -0.035837 7 H 0.939204 0.970500 7 H 0.939204 0.060796 0.970500 0.029500 8 H 0.939204 0.970500 8 H 0.939204 0.060796 0.970500 0.029500 9 H 0.937361 0.967718 9 H 0.937361 0.062639 0.967718 0.032282 10 H 0.937361 0.967718 10 H 0.937361 0.062639 0.967718 0.032282 11 C 6.059324 6.024651 11 C 6.059324 -0.059324 6.024651 -0.024651 12 C 6.059324 6.024651 12 C 6.059324 -0.059324 6.024651 -0.024651 13 H 0.935623 0.968288 13 H 0.935623 0.064377 0.968288 0.031712 14 H 0.935623 0.968288 14 H 0.935623 0.064377 0.968288 0.031712 15 C 6.133115 6.077232 15 C 6.133115 -0.133115 6.077232 -0.077232 16 C 6.133115 6.077232 16 C 6.133115 -0.133115 6.077232 -0.077232 17 H 0.936139 0.965247 17 H 0.936139 0.063861 0.965247 0.034753 18 H 0.936139 0.965247 18 H 0.936139 0.063861 0.965247 0.034753 19 H 0.935877 0.966414 19 H 0.935877 0.064123 0.966414 0.033586 20 H 0.935877 0.966414 20 H 0.935877 0.064123 0.966414 0.033586 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.813 0.107 1 3 1.392 1.396 1 6 1.394 1.396 1 12 1.522 1.021 2 4 1.392 1.396 2 5 1.394 1.396 2 11 1.522 1.021 3 4 2.769 0.105 3 5 1.382 1.453 3 7 1.090 0.970 4 6 1.382 1.453 4 8 1.090 0.970 5 6 2.754 0.108 5 9 1.087 0.966 6 10 1.087 0.966 11 13 1.076 0.969 11 15 1.311 1.953 12 14 1.076 0.969 12 16 1.311 1.953 15 17 1.076 0.971 15 19 1.078 0.976 16 18 1.076 0.971 16 20 1.078 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.979 0.000 2 C 3.979 3.979 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.975 3.975 0.000 12 C 3.975 3.975 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.976 3.976 0.000 16 C 3.976 3.976 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 24.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 29.5 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 81.80% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 24.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 29.5 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.80% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 24.8 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 30.2 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 98.55%, TOTAL = 82.15% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22180 BLOCKS, COMPUTED 32130 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.59 , TOTAL = 27.4 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 2.62 , TOTAL = 32.8 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 99.00%, TOTAL = 83.50% NSERCH= 4 ENERGY= -379.7720014 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0184420 -0.0022458 0.0000000 2 C 6.0 -0.0184420 0.0022458 0.0000000 3 C 6.0 0.0020276 -0.0075789 0.0000000 4 C 6.0 -0.0020276 0.0075789 0.0000000 5 C 6.0 -0.0018819 -0.0049110 0.0000000 6 C 6.0 0.0018819 0.0049110 0.0000000 7 H 1.0 -0.0019005 0.0066174 0.0000000 8 H 1.0 0.0019005 -0.0066174 0.0000000 9 H 1.0 0.0076412 0.0030409 0.0000000 10 H 1.0 -0.0076412 -0.0030409 0.0000000 11 C 6.0 0.0205910 -0.0147795 0.0000000 12 C 6.0 -0.0205910 0.0147795 0.0000000 13 H 1.0 0.0017037 0.0084838 0.0000000 14 H 1.0 -0.0017037 -0.0084838 0.0000000 15 C 6.0 -0.0051106 0.0030750 0.0000000 16 C 6.0 0.0051106 -0.0030750 0.0000000 17 H 1.0 -0.0041683 -0.0031046 0.0000000 18 H 1.0 0.0041683 0.0031046 0.0000000 19 H 1.0 -0.0023836 0.0011732 0.0000000 20 H 1.0 0.0023836 -0.0011732 0.0000000 MAXIMUM GRADIENT = 0.0205910 RMS GRADIENT = 0.0066742 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0126256520 PREDICTED ENERGY CHANGE WAS -0.0128304112 RATIO= 0.984 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.113114 RADIUS OF STEP TAKEN= 0.11311 CURRENT TRUST RADIUS= 0.21213 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3900788441 -0.2820385426 0.0000000000 C 6.0 0.4557245820 -1.3177571172 0.0000000000 C 6.0 -0.9231272625 -1.0259261446 0.0000000000 H 1.0 0.7712327460 -2.3415270685 0.0000000000 H 1.0 -1.6161581819 -1.8446061555 0.0000000000 C 6.0 -2.8502818350 0.5556842275 0.0000000000 H 1.0 -3.1757734371 1.6046215741 0.0000000000 C 6.0 -3.7659860703 -0.3858271088 0.0000000000 H 1.0 -3.4897623151 -1.4269388724 0.0000000000 H 1.0 -4.8342139259 -0.1867703824 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3900788441 0.2820385426 0.0000000000 C 6.0 1.3900788441 -0.2820385426 0.0000000000 C 6.0 -0.4557245820 1.3177571172 0.0000000000 C 6.0 0.4557245820 -1.3177571172 0.0000000000 C 6.0 0.9231272625 1.0259261446 0.0000000000 C 6.0 -0.9231272625 -1.0259261446 0.0000000000 H 1.0 -0.7712327460 2.3415270685 0.0000000000 H 1.0 0.7712327460 -2.3415270685 0.0000000000 H 1.0 1.6161581819 1.8446061555 0.0000000000 H 1.0 -1.6161581819 -1.8446061555 0.0000000000 C 6.0 2.8502818350 -0.5556842275 0.0000000000 C 6.0 -2.8502818350 0.5556842275 0.0000000000 H 1.0 3.1757734371 -1.6046215741 0.0000000000 H 1.0 -3.1757734371 1.6046215741 0.0000000000 C 6.0 3.7659860703 0.3858271088 0.0000000000 C 6.0 -3.7659860703 -0.3858271088 0.0000000000 H 1.0 3.4897623151 1.4269388724 0.0000000000 H 1.0 -3.4897623151 -1.4269388724 0.0000000000 H 1.0 4.8342139259 0.1867703824 0.0000000000 H 1.0 -4.8342139259 -0.1867703824 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8368045 * 1.3948946 * 2.4426085 * 2 C 2.8368045 * 0.0000000 2.4426085 * 1.3948946 * 3 C 1.3948946 * 2.4426085 * 0.0000000 2.7886690 * 4 C 2.4426085 * 1.3948946 * 2.7886690 * 0.0000000 5 C 2.4298747 * 1.3888180 * 1.4093962 * 2.3898361 * 6 C 1.3888180 * 2.4298747 * 2.3898361 * 1.4093962 * 7 H 2.1504566 * 3.3991711 1.0712844 * 3.8595058 8 H 3.3991711 2.1504566 * 3.8595058 1.0712844 * 9 H 3.3880789 2.1386280 * 2.1378185 * 3.3685527 10 H 2.1386280 * 3.3880789 3.3685527 2.1378185 * 11 C 4.3223186 1.4856227 * 3.7999291 2.5128986 * 12 C 1.4856227 * 4.3223186 2.5128986 * 3.7999291 13 H 4.9402929 2.2221456 * 4.6613383 2.7351338 * 14 H 2.2221456 * 4.9402929 2.7351338 * 4.6613383 15 C 5.1571094 2.4679910 * 4.3233476 3.7229062 16 C 2.4679910 * 5.1571094 3.7229062 4.3233476 17 H 5.0123494 2.7072633 * 3.9469973 4.0913007 18 H 2.7072633 * 5.0123494 4.0913007 3.9469973 19 H 6.2250218 3.4758953 5.4094898 4.6297702 20 H 3.4758953 6.2250218 4.6297702 5.4094898 C C H H 1 C 2.4298747 * 1.3888180 * 2.1504566 * 3.3991711 2 C 1.3888180 * 2.4298747 * 3.3991711 2.1504566 * 3 C 1.4093962 * 2.3898361 * 1.0712844 * 3.8595058 4 C 2.3898361 * 1.4093962 * 3.8595058 1.0712844 * 5 C 0.0000000 2.7602090 * 2.1451484 * 3.3708772 6 C 2.7602090 * 0.0000000 3.3708772 2.1451484 * 7 H 2.1451484 * 3.3708772 0.0000000 4.9305371 8 H 3.3708772 2.1451484 * 4.9305371 0.0000000 9 H 1.0726271 * 3.8324830 2.4385581 * 4.2705515 10 H 3.8324830 1.0726271 * 4.2705515 2.4385581 * 11 C 2.4930736 * 3.8025970 4.6378013 2.7407444 * 12 C 3.8025970 2.4930736 * 2.7407444 * 4.6378013 13 H 3.4632638 4.1395501 5.5813033 2.5149246 * 14 H 4.1395501 3.4632638 2.5149246 * 5.5813033 15 C 2.9140304 * 4.8970227 4.9407608 4.0505565 16 C 4.8970227 2.9140304 * 4.0505565 4.9407608 17 H 2.5977734 * 5.0487762 4.3580443 4.6466911 18 H 5.0487762 2.5977734 * 4.6466911 4.3580443 19 H 4.0000977 5.8836732 6.0053317 4.7854053 20 H 5.8836732 4.0000977 4.7854053 6.0053317 H H C C 1 C 3.3880789 2.1386280 * 4.3223186 1.4856227 * 2 C 2.1386280 * 3.3880789 1.4856227 * 4.3223186 3 C 2.1378185 * 3.3685527 3.7999291 2.5128986 * 4 C 3.3685527 2.1378185 * 2.5128986 * 3.7999291 5 C 1.0726271 * 3.8324830 2.4930736 * 3.8025970 6 C 3.8324830 1.0726271 * 3.8025970 2.4930736 * 7 H 2.4385581 * 4.2705515 4.6378013 2.7407444 * 8 H 4.2705515 2.4385581 * 2.7407444 * 4.6378013 9 H 0.0000000 4.9049115 2.6989730 * 4.6486994 10 H 4.9049115 0.0000000 4.6486994 2.6989730 * 11 C 2.6989730 * 4.6486994 0.0000000 5.8078883 12 C 4.6486994 2.6989730 * 5.8078883 0.0000000 13 H 3.7854421 4.7979372 1.0982779 * 6.4015829 14 H 4.7979372 3.7854421 6.4015829 1.0982779 * 15 C 2.5980370 * 5.8260029 1.3133765 * 6.6184479 16 C 5.8260029 2.5980370 * 6.6184479 1.3133765 * 17 H 1.9195933 * 6.0641101 2.0832018 * 6.3996285 18 H 6.0641101 1.9195933 * 6.3996285 2.0832018 * 19 H 3.6199865 6.7626763 2.1183072 * 7.6933460 20 H 6.7626763 3.6199865 7.6933460 2.1183072 * H H C C 1 C 4.9402929 2.2221456 * 5.1571094 2.4679910 * 2 C 2.2221456 * 4.9402929 2.4679910 * 5.1571094 3 C 4.6613383 2.7351338 * 4.3233476 3.7229062 4 C 2.7351338 * 4.6613383 3.7229062 4.3233476 5 C 3.4632638 4.1395501 2.9140304 * 4.8970227 6 C 4.1395501 3.4632638 4.8970227 2.9140304 * 7 H 5.5813033 2.5149246 * 4.9407608 4.0505565 8 H 2.5149246 * 5.5813033 4.0505565 4.9407608 9 H 3.7854421 4.7979372 2.5980370 * 5.8260029 10 H 4.7979372 3.7854421 5.8260029 2.5980370 * 11 C 1.0982779 * 6.4015829 1.3133765 * 6.6184479 12 C 6.4015829 1.0982779 * 6.6184479 1.3133765 * 13 H 0.0000000 7.1162764 2.0761110 * 7.0479419 14 H 7.1162764 0.0000000 7.0479419 2.0761110 * 15 C 2.0761110 * 7.0479419 0.0000000 7.5713971 16 C 7.0479419 2.0761110 * 7.5713971 0.0000000 17 H 3.0477775 6.6679036 1.0771320 * 7.4787703 18 H 6.6679036 3.0477775 7.4787703 1.0771320 * 19 H 2.4412108 * 8.1345067 1.0866160 * 8.6192406 20 H 8.1345067 2.4412108 * 8.6192406 1.0866160 * H H H H 1 C 5.0123494 2.7072633 * 6.2250218 3.4758953 2 C 2.7072633 * 5.0123494 3.4758953 6.2250218 3 C 3.9469973 4.0913007 5.4094898 4.6297702 4 C 4.0913007 3.9469973 4.6297702 5.4094898 5 C 2.5977734 * 5.0487762 4.0000977 5.8836732 6 C 5.0487762 2.5977734 * 5.8836732 4.0000977 7 H 4.3580443 4.6466911 6.0053317 4.7854053 8 H 4.6466911 4.3580443 4.7854053 6.0053317 9 H 1.9195933 * 6.0641101 3.6199865 6.7626763 10 H 6.0641101 1.9195933 * 6.7626763 3.6199865 11 C 2.0832018 * 6.3996285 2.1183072 * 7.6933460 12 C 6.3996285 2.0832018 * 7.6933460 2.1183072 * 13 H 3.0477775 6.6679036 2.4412108 * 8.1345067 14 H 6.6679036 3.0477775 8.1345067 2.4412108 * 15 C 1.0771320 * 7.4787703 1.0866160 * 8.6192406 16 C 7.4787703 1.0771320 * 8.6192406 1.0866160 * 17 H 0.0000000 7.5404497 1.8290894 * 8.4789526 18 H 7.5404497 0.0000000 8.4789526 1.8290894 * 19 H 1.8290894 * 8.4789526 0.0000000 9.6756411 20 H 8.4789526 1.8290894 * 9.6756411 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000346 0.000915 -0.000186 0.000000 7 C 2 S 0.000346 0.023574 0.037497 -0.007608 0.000000 8 C 2 X -0.000915 -0.037497 -0.055139 0.013017 0.000000 9 C 2 Y 0.000186 0.007608 0.013017 0.006378 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009019 11 C 3 S 0.000001 0.037972 0.042169 0.046744 0.000000 12 C 3 S 0.037972 0.367205 0.261063 0.289384 0.000000 13 C 3 X -0.042169 -0.261063 -0.028676 -0.270119 0.000000 14 C 3 Y -0.046744 -0.289384 -0.270119 -0.084417 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.215007 16 C 4 S 0.000000 0.001672 0.002940 -0.002548 0.000000 17 C 4 S 0.001672 0.057921 0.064814 -0.056175 0.000000 18 C 4 X -0.002940 -0.064814 -0.055816 0.069270 0.000000 19 C 4 Y 0.002548 0.056175 0.069270 -0.035932 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.024106 21 C 5 S 0.000000 0.001752 0.003862 0.001242 0.000000 22 C 5 S 0.001752 0.059519 0.083640 0.026897 0.000000 23 C 5 X -0.003862 -0.083640 -0.104797 -0.041691 0.000000 24 C 5 Y -0.001242 -0.026897 -0.041691 0.011438 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.024845 26 C 6 S 0.000001 0.038529 0.021475 -0.060154 0.000000 27 C 6 S 0.038529 0.370265 0.131777 -0.369116 0.000000 28 C 6 X -0.021475 -0.131777 0.155699 0.172781 0.000000 29 C 6 Y 0.060154 0.369116 0.172781 -0.266588 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.217383 31 H 7 S 0.005495 0.098237 0.036425 0.121221 0.000000 32 H 8 S 0.000097 0.006674 0.007018 -0.008519 0.000000 33 H 9 S 0.000101 0.006860 0.010048 0.005223 0.000000 34 H 10 S 0.005662 0.100373 -0.013633 -0.128244 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000301 0.000649 -0.000128 0.000000 37 C 11 X 0.000000 -0.000649 -0.001321 0.000280 0.000000 38 C 11 Y 0.000000 0.000128 0.000280 0.000042 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000097 40 C 12 S 0.000000 0.030457 -0.049871 0.009346 0.000000 41 C 12 S 0.030457 0.323267 -0.350403 0.065666 0.000000 42 C 12 X 0.049871 0.350403 -0.304258 0.091127 0.000000 43 C 12 Y -0.009346 -0.065666 0.091127 0.164930 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.182007 45 H 13 S 0.000000 0.000073 0.000145 -0.000060 0.000000 46 H 14 S 0.004571 0.086089 -0.090649 0.067139 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000013 0.000033 0.000001 0.000000 49 C 15 X 0.000000 -0.000033 -0.000082 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001521 -0.003442 -0.000968 0.000000 53 C 16 S 0.001521 0.054843 -0.078674 -0.022115 0.000000 54 C 16 X 0.003442 0.078674 -0.101448 -0.034895 0.000000 55 C 16 Y 0.000968 0.022115 -0.034895 0.012881 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.022690 57 H 17 S 0.000000 0.000057 0.000121 0.000028 0.000000 58 H 18 S 0.001134 0.032785 -0.037031 -0.030140 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000071 0.005506 -0.009144 -0.001245 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001672 -0.002940 0.002548 0.000000 12 C 3 S 0.001672 0.057921 -0.064814 0.056175 0.000000 13 C 3 X 0.002940 0.064814 -0.055816 0.069270 0.000000 14 C 3 Y -0.002548 -0.056175 0.069270 -0.035932 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.024106 16 C 4 S 0.000001 0.037972 -0.042169 -0.046744 0.000000 17 C 4 S 0.037972 0.367205 -0.261063 -0.289384 0.000000 18 C 4 X 0.042169 0.261063 -0.028676 -0.270119 0.000000 19 C 4 Y 0.046744 0.289384 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 27.5 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 32.9 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 83.56% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1383 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1383 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1383 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3970 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 256 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 256 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4795 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4795 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1537 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1537 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1537 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1310 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4229 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4229 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4495 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4495 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4495 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3351 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2763 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2763 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 4131 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 4131 SCHWARZ INEQUALITY TEST SKIPPED 21400 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355771 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.24 , TOTAL = 28.7 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 34.2 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 84.16% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.6757196333 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 5.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.770216992 -379.770216992 0.008191274 0.005799326 2 1 0 -379.770813913 -0.000596921 0.004269501 0.001741319 3 2 0 -379.770861576 -0.000047663 0.000904048 0.000423219 4 3 0 -379.770864331 -0.000002756 0.000195417 0.000092687 5 4 0 -379.770864473 -0.000000142 0.000052630 0.000020668 6 5 0 -379.770864482 -0.000000010 0.000020748 0.000008192 7 6 0 -379.770864483 -0.000000001 0.000004688 0.000002066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7708644831 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0413 -11.0412 -11.0320 -11.0320 -11.0285 BU AG BU AG BU 1 C 1 S 0.701372 0.701448 -0.008510 0.008858 -0.007451 2 C 1 S 0.025871 0.025806 0.003957 -0.003910 -0.005127 3 C 1 X 0.000759 0.000542 -0.002982 0.002970 -0.002066 4 C 1 Y -0.000231 -0.000198 0.000434 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0.124766 -0.122588 -0.068249 0.062625 60 H 20 S -0.281103 0.124766 0.122588 -0.068249 -0.062625 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.73 , TOTAL = 29.5 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.77 , TOTAL = 34.9 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 94.94%, TOTAL = 84.40% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1415.2972208230 TWO ELECTRON ENERGY = 581.8506367066 NUCLEAR REPULSION ENERGY = 453.6757196333 ------------------ TOTAL ENERGY = -379.7708644831 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.8506367066 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1792.0964783797 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.6757196333 ------------------ TOTAL POTENTIAL ENERGY = -756.5701220398 TOTAL KINETIC ENERGY = 376.7992575568 VIRIAL RATIO (V/T) = 2.0078864458 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.5959575987 BARE H ENERGY= -1415.2972208230 ELECTRONIC ENERGY = -833.4465892108 KINETIC ENERGY= 376.7992575568 N-N REPULSION= 453.6757196333 TOTAL ENERGY= -379.7708695776 SIGMA PART(1+2)= -750.5277938762 (K,V1,2)= 364.2958340098 -1617.1572225079 502.3335946219 PI PART(1+2)= -82.9187953347 (K,V1,2)= 12.5034235469 -174.9392558719 79.5170369903 SIGMA SKELETON, ERROR= -296.8520742429 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001277 1.001449 -0.000313 -0.000298 -0.000473 2 1.001277 1.001449 -0.000313 -0.000298 -0.000473 3 -0.000474 -0.000557 0.000011 0.000040 0.995763 4 -0.000474 -0.000557 0.000011 0.000040 0.995763 5 -0.000489 -0.000581 0.000010 0.000025 0.005205 6 -0.000489 -0.000581 0.000010 0.000025 0.005205 7 0.000001 0.000000 0.000000 0.000000 -0.000502 8 0.000001 0.000000 0.000000 0.000000 -0.000502 9 0.000001 0.000000 0.000000 0.000000 -0.000004 10 0.000001 0.000000 0.000000 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0.001103 0.051068 0.019900 10 0.018451 0.009556 0.001103 0.051068 0.019900 11 0.079946 0.321369 0.350441 0.006942 0.153308 12 0.079946 0.321369 0.350441 0.006942 0.153308 13 0.005532 0.029505 0.035888 0.000661 0.010223 14 0.005532 0.029505 0.035888 0.000661 0.010223 15 0.026174 0.195891 0.353420 0.006155 0.253111 16 0.026174 0.195891 0.353420 0.006155 0.253111 17 0.002778 0.020832 0.038758 0.002249 0.030308 18 0.002778 0.020832 0.038758 0.002249 0.030308 19 0.001193 0.014215 0.036515 0.000628 0.043244 20 0.001193 0.014215 0.036515 0.000628 0.043244 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200782 0.223544 0.081915 0.124155 0.092840 2 0.200782 0.223544 0.081915 0.124155 0.092840 3 0.132851 0.271687 0.041575 0.167502 0.143356 4 0.132851 0.271687 0.041575 0.167502 0.143356 5 0.175572 0.212940 0.040314 0.217753 0.096421 6 0.175572 0.212940 0.040314 0.217753 0.096421 7 0.003705 0.126845 0.010520 0.047733 0.063866 8 0.003705 0.126845 0.010520 0.047733 0.063866 9 0.073989 0.022747 0.015252 0.110291 0.027700 10 0.073989 0.022747 0.015252 0.110291 0.027700 11 0.161635 0.046380 0.254147 0.084657 0.202299 12 0.161635 0.046380 0.254147 0.084657 0.202299 13 0.032360 0.002818 0.118430 0.050059 0.085353 14 0.032360 0.002818 0.118430 0.050059 0.085353 15 0.129489 0.059767 0.248077 0.117468 0.173401 16 0.129489 0.059767 0.248077 0.117468 0.173401 17 0.052344 0.003971 0.119069 0.034072 0.113177 18 0.052344 0.003971 0.119069 0.034072 0.113177 19 0.037273 0.029301 0.070699 0.046311 0.001587 20 0.037273 0.029301 0.070699 0.046311 0.001587 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.125421 0.096273 0.239180 0.009969 0.051060 2 0.125421 0.096273 0.239180 0.009969 0.051060 3 0.123704 0.223830 0.064779 0.024766 0.328826 4 0.123704 0.223830 0.064779 0.024766 0.328826 5 0.099232 0.185077 0.191378 0.061997 0.239332 6 0.099232 0.185077 0.191378 0.061997 0.239332 7 0.020734 0.191477 0.009228 0.000482 0.152381 8 0.020734 0.191477 0.009228 0.000482 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0.000000 0.000000 0.000013 0.000000 0.000000 48 C 15 S 0.000000 0.000008 -0.001138 0.000000 -0.003388 49 C 15 X 0.000000 0.000015 -0.000100 0.000000 -0.004487 50 C 15 Y 0.000000 0.000002 -0.001256 0.000000 -0.004630 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000013 0.000000 53 C 16 S 0.000008 0.000000 0.000000 -0.001138 0.000000 54 C 16 X 0.000015 0.000000 0.000000 -0.000100 0.000000 55 C 16 Y 0.000002 0.000000 0.000000 -0.001256 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000005 0.000001 -0.001446 0.000000 0.000166 58 H 18 S 0.000001 0.000005 0.000000 -0.001446 0.000000 59 H 19 S 0.000000 -0.000002 0.000000 0.000000 0.000166 60 H 20 S -0.000002 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.799702 37 C 11 X 0.000000 0.599460 38 C 11 Y 0.000000 0.000000 0.621926 39 C 11 Z 0.000000 0.000000 0.000000 0.780972 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070772 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052469 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.136016 0.021068 0.239069 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006507 47 C 15 S -0.003372 -0.004370 -0.004972 0.000000 0.000000 48 C 15 S 0.041789 0.055733 0.068320 0.000000 0.000000 49 C 15 X 0.059226 0.006252 0.066567 0.000000 0.000000 50 C 15 Y 0.060758 0.067172 0.011094 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192302 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003388 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004487 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004630 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.009073 -0.001173 -0.016713 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000166 59 H 19 S -0.009060 -0.013700 -0.001141 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000166 41 42 43 44 45 41 C 12 S 0.799702 42 C 12 X 0.000000 0.599460 43 C 12 Y 0.000000 0.000000 0.621926 44 C 12 Z 0.000000 0.000000 0.000000 0.780972 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607398 46 H 14 S 0.136016 0.021068 0.239069 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000199 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011554 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001015 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016996 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003372 -0.004370 -0.004972 0.000000 0.000000 53 C 16 S 0.041789 0.055733 0.068320 0.000000 0.000000 54 C 16 X 0.059226 0.006252 0.066567 0.000000 0.000000 55 C 16 Y 0.060758 0.067172 0.011094 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192302 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002194 58 H 18 S -0.009073 -0.001173 -0.016713 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004977 60 H 20 S -0.009060 -0.013700 -0.001141 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607398 47 C 15 S 0.000000 2.070874 48 C 15 S 0.000000 -0.051786 0.782837 49 C 15 X 0.000000 0.000000 0.000000 0.615797 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.619935 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000199 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011554 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001015 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016996 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006898 0.136539 0.018667 0.245499 58 H 18 S 0.002194 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006866 0.141720 0.247486 0.010977 60 H 20 S -0.004977 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.818386 52 C 16 S 0.000000 2.070874 53 C 16 S 0.000000 -0.051786 0.782837 54 C 16 X 0.000000 0.000000 0.000000 0.615797 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.619935 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006898 0.136539 0.018667 0.245499 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006866 0.141720 0.247486 0.010977 56 57 58 59 60 56 C 16 Z 0.818386 57 H 17 S 0.000000 0.602358 58 H 18 S 0.000000 0.000000 0.602358 59 H 19 S 0.000000 -0.024671 0.000000 0.595445 60 H 20 S 0.000000 0.000000 -0.024671 0.000000 0.595445 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99265 1.98635 2 C 1 S 1.11850 1.02005 3 C 1 X 0.93764 0.98307 4 C 1 Y 0.95720 1.00949 5 C 1 Z 0.99423 0.99291 6 C 2 S 1.99265 1.98635 7 C 2 S 1.11850 1.02005 8 C 2 X 0.93764 0.98307 9 C 2 Y 0.95720 1.00949 10 C 2 Z 0.99423 0.99291 11 C 3 S 1.99279 1.98668 12 C 3 S 1.13810 1.02600 13 C 3 X 0.95423 1.00691 14 C 3 Y 0.97517 1.01056 15 C 3 Z 1.00253 1.00305 16 C 4 S 1.99279 1.98668 17 C 4 S 1.13810 1.02600 18 C 4 X 0.95423 1.00691 19 C 4 Y 0.97517 1.01056 20 C 4 Z 1.00253 1.00305 21 C 5 S 1.99278 1.98670 22 C 5 S 1.13498 1.02404 23 C 5 X 0.96428 1.00892 24 C 5 Y 0.96895 1.01271 25 C 5 Z 1.00145 1.00204 26 C 6 S 1.99278 1.98670 27 C 6 S 1.13498 1.02404 28 C 6 X 0.96428 1.00892 29 C 6 Y 0.96895 1.01271 30 C 6 Z 1.00145 1.00204 31 H 7 S 0.93650 0.96923 32 H 8 S 0.93650 0.96923 33 H 9 S 0.93615 0.96755 34 H 10 S 0.93615 0.96755 35 C 11 S 1.99287 1.98682 36 C 11 S 1.13927 1.02656 37 C 11 X 0.94541 0.99520 38 C 11 Y 0.98510 1.02163 39 C 11 Z 0.99409 0.99346 40 C 12 S 1.99287 1.98682 41 C 12 S 1.13927 1.02656 42 C 12 X 0.94541 0.99520 43 C 12 Y 0.98510 1.02163 44 C 12 Z 0.99409 0.99346 45 H 13 S 0.93996 0.97086 46 H 14 S 0.93996 0.97086 47 C 15 S 1.99294 1.98718 48 C 15 S 1.14852 1.02199 49 C 15 X 0.98987 1.02642 50 C 15 Y 0.99094 1.03091 51 C 15 Z 1.00770 1.00854 52 C 16 S 1.99294 1.98718 53 C 16 S 1.14852 1.02199 54 C 16 X 0.98987 1.02642 55 C 16 Y 0.99094 1.03091 56 C 16 Z 1.00770 1.00854 57 H 17 S 0.93841 0.96737 58 H 18 S 0.93841 0.96737 59 H 19 S 0.93679 0.96682 60 H 20 S 0.93679 0.96682 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7534938 2 -0.0095458 4.7534938 3 0.5034099 -0.0276348 4.7829360 4 -0.0276348 0.5034099 -0.0112469 4.7829360 5 -0.0291354 0.5064892 0.5062833 -0.0333283 4.7859026 6 0.5064892 -0.0291354 -0.0333283 0.5062833 -0.0122213 7 -0.0256931 0.0013150 0.3965477 0.0000386 -0.0258390 8 0.0013150 -0.0256931 0.0000386 0.3965477 0.0014466 9 0.0013679 -0.0258802 -0.0264277 0.0014658 0.3973491 10 -0.0258802 0.0013679 0.0014658 -0.0264277 0.0000473 11 0.0000119 0.4066167 0.0008132 -0.0278264 -0.0274589 12 0.4066167 0.0000119 -0.0278264 0.0008132 0.0008261 13 -0.0000005 -0.0236170 -0.0000151 -0.0029612 0.0010617 14 -0.0236170 -0.0000005 -0.0029612 -0.0000151 0.0000114 15 -0.0000001 -0.0277182 0.0000348 0.0007269 -0.0066202 16 -0.0277182 -0.0000001 0.0007269 0.0000348 -0.0000080 17 -0.0000007 -0.0046476 -0.0000026 0.0000235 -0.0024143 18 -0.0046476 -0.0000007 0.0000235 -0.0000026 -0.0000009 19 0.0000000 0.0013767 0.0000000 -0.0000155 0.0000490 20 0.0013767 0.0000000 -0.0000155 0.0000000 0.0000001 6 7 8 9 10 6 4.7859026 7 0.0014466 0.5954152 8 -0.0258390 0.0000019 0.5954152 9 0.0000473 -0.0038411 -0.0000372 0.5998119 10 0.3973491 -0.0000372 -0.0038411 0.0000019 0.5998119 11 0.0008261 -0.0000156 -0.0034289 -0.0037863 -0.0000156 12 -0.0274589 -0.0034289 -0.0000156 -0.0000156 -0.0037863 13 0.0000114 0.0000003 0.0005603 0.0000254 -0.0000009 14 0.0010617 0.0005603 0.0000003 -0.0000009 0.0000254 15 -0.0000080 0.0000003 0.0000253 -0.0024806 0.0000001 16 -0.0066202 0.0000253 0.0000003 0.0000001 -0.0024806 17 -0.0000009 0.0000050 0.0000011 -0.0014459 0.0000000 18 -0.0024143 0.0000011 0.0000050 0.0000000 -0.0014459 19 0.0000001 0.0000000 -0.0000016 -0.0000001 0.0000000 20 0.0000490 -0.0000016 0.0000000 0.0000000 -0.0000001 11 12 13 14 15 11 4.7678938 12 0.0000001 4.7678938 13 0.3896460 0.0000000 0.6073981 14 0.0000000 0.3896460 0.0000000 0.6073981 15 0.6039946 0.0000000 -0.0293659 0.0000000 4.8042575 16 0.0000000 0.6039946 0.0000000 -0.0293659 0.0000000 17 -0.0267917 0.0000000 0.0021937 0.0000000 0.3938066 18 0.0000000 -0.0267917 0.0000000 0.0021937 0.0000000 19 -0.0237342 0.0000000 -0.0049768 0.0000000 0.3933169 20 0.0000000 -0.0237342 0.0000000 -0.0049768 0.0000000 16 17 18 19 20 16 4.8042575 17 0.0000000 0.6023583 18 0.3938066 0.0000000 0.6023583 19 0.0000000 -0.0246709 0.0000000 0.5954449 20 0.3933169 0.0000000 -0.0246709 0.0000000 0.5954449 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.000208 5.991865 1 C 6.000208 -0.000208 5.991865 0.008135 2 C 6.000208 5.991865 2 C 6.000208 -0.000208 5.991865 0.008135 3 C 6.062821 6.033202 3 C 6.062821 -0.062821 6.033202 -0.033202 4 C 6.062821 6.033202 4 C 6.062821 -0.062821 6.033202 -0.033202 5 C 6.062440 6.034410 5 C 6.062440 -0.062440 6.034410 -0.034410 6 C 6.062440 6.034410 6 C 6.062440 -0.062440 6.034410 -0.034410 7 H 0.936501 0.969228 7 H 0.936501 0.063499 0.969228 0.030772 8 H 0.936501 0.969228 8 H 0.936501 0.063499 0.969228 0.030772 9 H 0.936154 0.967547 9 H 0.936154 0.063846 0.967547 0.032453 10 H 0.936154 0.967547 10 H 0.936154 0.063846 0.967547 0.032453 11 C 6.056745 6.023669 11 C 6.056745 -0.056745 6.023669 -0.023669 12 C 6.056745 6.023669 12 C 6.056745 -0.056745 6.023669 -0.023669 13 H 0.939960 0.970856 13 H 0.939960 0.060040 0.970856 0.029144 14 H 0.939960 0.970856 14 H 0.939960 0.060040 0.970856 0.029144 15 C 6.129970 6.075035 15 C 6.129970 -0.129970 6.075035 -0.075035 16 C 6.129970 6.075035 16 C 6.129970 -0.129970 6.075035 -0.075035 17 H 0.938414 0.967366 17 H 0.938414 0.061586 0.967366 0.032634 18 H 0.938414 0.967366 18 H 0.938414 0.061586 0.967366 0.032634 19 H 0.936789 0.966822 19 H 0.936789 0.063211 0.966822 0.033178 20 H 0.936789 0.966822 20 H 0.936789 0.063211 0.966822 0.033178 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.837 0.096 1 3 1.395 1.395 1 6 1.389 1.400 1 12 1.486 1.035 2 4 1.395 1.395 2 5 1.389 1.400 2 11 1.486 1.035 3 4 2.789 0.112 3 5 1.409 1.441 3 7 1.071 0.972 4 6 1.409 1.441 4 8 1.071 0.972 5 6 2.760 0.111 5 9 1.073 0.968 6 10 1.073 0.968 11 13 1.098 0.968 11 15 1.313 1.943 12 14 1.098 0.968 12 16 1.313 1.943 15 17 1.077 0.972 15 19 1.087 0.976 16 18 1.077 0.972 16 20 1.087 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.982 3.982 0.000 2 C 3.982 3.982 0.000 3 C 3.977 3.977 0.000 4 C 3.977 3.977 0.000 5 C 3.978 3.978 0.000 6 C 3.978 3.978 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 29.5 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 35.0 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 84.43% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 29.5 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 35.0 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.43% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.69 , TOTAL = 30.2 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 1.71 , TOTAL = 36.7 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 40.41%, TOTAL = 82.38% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22146 BLOCKS, COMPUTED 32164 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.67 , TOTAL = 32.9 SECONDS ( 0.5 MIN) WALL CLOCK TIME: STEP = 4.35 , TOTAL = 41.1 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 61.47%, TOTAL = 80.16% NSERCH= 5 ENERGY= -379.7708645 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0057982 -0.0045275 0.0000000 2 C 6.0 0.0057982 0.0045275 0.0000000 3 C 6.0 -0.0336385 0.0203880 0.0000000 4 C 6.0 0.0336385 -0.0203880 0.0000000 5 C 6.0 0.0407931 -0.0091170 0.0000000 6 C 6.0 -0.0407931 0.0091170 0.0000000 7 H 1.0 0.0047671 -0.0097246 0.0000000 8 H 1.0 -0.0047671 0.0097246 0.0000000 9 H 1.0 -0.0026124 -0.0057608 0.0000000 10 H 1.0 0.0026124 0.0057608 0.0000000 11 C 6.0 -0.0182197 0.0118811 0.0000000 12 C 6.0 0.0182197 -0.0118811 0.0000000 13 H 1.0 0.0088452 -0.0103395 0.0000000 14 H 1.0 -0.0088452 0.0103395 0.0000000 15 C 6.0 -0.0070859 0.0002239 0.0000000 16 C 6.0 0.0070859 -0.0002239 0.0000000 17 H 1.0 -0.0044753 -0.0024879 0.0000000 18 H 1.0 0.0044753 0.0024879 0.0000000 19 H 1.0 0.0059824 0.0021089 0.0000000 20 H 1.0 -0.0059824 -0.0021089 0.0000000 MAXIMUM GRADIENT = 0.0407931 RMS GRADIENT = 0.0119454 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0011369584 PREDICTED ENERGY CHANGE WAS -0.0023833358 RATIO= -0.477 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.085523 TRIM/QA LAMBDA FOR NON-TS MODES = -0.36927131 TRIM/QA STEP HAS LENGTH = 0.056557 RADIUS OF STEP TAKEN= 0.05656 CURRENT TRUST RADIUS= 0.05656 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3897330503 -0.2834002786 0.0000000000 C 6.0 0.4453437649 -1.3107481703 0.0000000000 C 6.0 -0.9091589846 -1.0286950643 0.0000000000 H 1.0 0.7725315962 -2.3438741582 0.0000000000 H 1.0 -1.6151704097 -1.8463594139 0.0000000000 C 6.0 -2.8537479491 0.5584180080 0.0000000000 H 1.0 -3.1712530052 1.6013931967 0.0000000000 C 6.0 -3.7690148265 -0.3858466463 0.0000000000 H 1.0 -3.4930048686 -1.4282268907 0.0000000000 H 1.0 -4.8329839056 -0.1854396087 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3897330503 0.2834002786 0.0000000000 C 6.0 1.3897330503 -0.2834002786 0.0000000000 C 6.0 -0.4453437649 1.3107481703 0.0000000000 C 6.0 0.4453437649 -1.3107481703 0.0000000000 C 6.0 0.9091589846 1.0286950643 0.0000000000 C 6.0 -0.9091589846 -1.0286950643 0.0000000000 H 1.0 -0.7725315962 2.3438741582 0.0000000000 H 1.0 0.7725315962 -2.3438741582 0.0000000000 H 1.0 1.6151704097 1.8463594139 0.0000000000 H 1.0 -1.6151704097 -1.8463594139 0.0000000000 C 6.0 2.8537479491 -0.5584180080 0.0000000000 C 6.0 -2.8537479491 0.5584180080 0.0000000000 H 1.0 3.1712530052 -1.6013931967 0.0000000000 H 1.0 -3.1712530052 1.6013931967 0.0000000000 C 6.0 3.7690148265 0.3858466463 0.0000000000 C 6.0 -3.7690148265 -0.3858466463 0.0000000000 H 1.0 3.4930048686 1.4282268907 0.0000000000 H 1.0 -3.4930048686 -1.4282268907 0.0000000000 H 1.0 4.8329839056 0.1854396087 0.0000000000 H 1.0 -4.8329839056 -0.1854396087 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8366696 * 1.3954622 * 2.4308057 * 2 C 2.8366696 * 0.0000000 2.4308057 * 1.3954622 * 3 C 1.3954622 * 2.4308057 * 0.0000000 2.7686761 * 4 C 2.4308057 * 1.3954622 * 2.7686761 * 0.0000000 5 C 2.4166855 * 1.3973352 * 1.3835576 * 2.3849778 * 6 C 1.3973352 * 2.4166855 * 2.3849778 * 1.3835576 * 7 H 2.1509278 * 3.4026401 1.0836979 * 3.8522052 8 H 3.4026401 2.1509278 * 3.8522052 1.0836979 * 9 H 3.3870763 2.1416579 * 2.1289899 * 3.3668713 10 H 2.1416579 * 3.3870763 3.3668713 2.1289899 * 11 C 4.3261749 1.4896222 * 3.7918054 2.5231749 * 12 C 1.4896222 * 4.3261749 2.5231749 * 3.7918054 13 H 4.9350826 2.2160593 * 4.6433113 2.7413602 * 14 H 2.2160593 * 4.9350826 2.7413602 * 4.6433113 15 C 5.1597650 2.4716135 * 4.3146566 3.7316516 16 C 2.4716135 * 5.1597650 3.7316516 4.3146566 17 H 5.0151528 2.7117190 * 3.9401004 4.0975874 18 H 2.7117190 * 5.0151528 4.0975874 3.9401004 19 H 6.2234880 3.4750234 5.3969494 4.6357269 20 H 3.4750234 6.2234880 4.6357269 5.3969494 C C H H 1 C 2.4166855 * 1.3973352 * 2.1509278 * 3.4026401 2 C 1.3973352 * 2.4166855 * 3.4026401 2.1509278 * 3 C 1.3835576 * 2.3849778 * 1.0836979 * 3.8522052 4 C 2.3849778 * 1.3835576 * 3.8522052 1.0836979 * 5 C 0.0000000 2.7457484 * 2.1348956 * 3.3753356 6 C 2.7457484 * 0.0000000 3.3753356 2.1348956 * 7 H 2.1348956 * 3.3753356 0.0000000 4.9358084 8 H 3.3753356 2.1348956 * 4.9358084 0.0000000 9 H 1.0802903 * 3.8259871 2.4389838 * 4.2741195 10 H 3.8259871 1.0802903 * 4.2741195 2.4389838 * 11 C 2.5100506 * 3.7921800 4.6446962 2.7421370 * 12 C 3.7921800 2.5100506 * 2.7421370 * 4.6446962 13 H 3.4690681 4.1204059 5.5784022 2.5110043 * 14 H 4.1204059 3.4690681 2.5110043 * 5.5784022 15 C 2.9312164 * 4.8873550 4.9456562 4.0534291 16 C 4.8873550 2.9312164 * 4.0534291 4.9456562 17 H 2.6145526 * 5.0413800 4.3627069 4.6507764 18 H 5.0413800 2.6145526 * 4.6507764 4.3627069 19 H 4.0134127 5.8690994 6.0067166 4.7837957 20 H 5.8690994 4.0134127 4.7837957 6.0067166 H H C C 1 C 3.3870763 2.1416579 * 4.3261749 1.4896222 * 2 C 2.1416579 * 3.3870763 1.4896222 * 4.3261749 3 C 2.1289899 * 3.3668713 3.7918054 2.5231749 * 4 C 3.3668713 2.1289899 * 2.5231749 * 3.7918054 5 C 1.0802903 * 3.8259871 2.5100506 * 3.7921800 6 C 3.8259871 1.0802903 * 3.7921800 2.5100506 * 7 H 2.4389838 * 4.2741195 4.6446962 2.7421370 * 8 H 4.2741195 2.4389838 * 2.7421370 * 4.6446962 9 H 0.0000000 4.9062485 2.7050007 * 4.6508090 10 H 4.9062485 0.0000000 4.6508090 2.7050007 * 11 C 2.7050007 * 4.6508090 0.0000000 5.8157400 12 C 4.6508090 2.7050007 * 5.8157400 0.0000000 13 H 3.7826434 4.7926879 1.0902324 * 6.4004235 14 H 4.7926879 3.7826434 6.4004235 1.0902324 * 15 C 2.6023342 * 5.8285671 1.3150472 * 6.6250108 16 C 5.8285671 2.6023342 * 6.6250108 1.3150472 * 17 H 1.9238236 * 6.0676495 2.0869613 * 6.4060783 18 H 6.0676495 1.9238236 * 6.4060783 2.0869613 * 19 H 3.6211847 6.7606879 2.1144028 * 7.6957754 20 H 6.7606879 3.6211847 7.6957754 2.1144028 * H H C C 1 C 4.9350826 2.2160593 * 5.1597650 2.4716135 * 2 C 2.2160593 * 4.9350826 2.4716135 * 5.1597650 3 C 4.6433113 2.7413602 * 4.3146566 3.7316516 4 C 2.7413602 * 4.6433113 3.7316516 4.3146566 5 C 3.4690681 4.1204059 2.9312164 * 4.8873550 6 C 4.1204059 3.4690681 4.8873550 2.9312164 * 7 H 5.5784022 2.5110043 * 4.9456562 4.0534291 8 H 2.5110043 * 5.5784022 4.0534291 4.9456562 9 H 3.7826434 4.7926879 2.6023342 * 5.8285671 10 H 4.7926879 3.7826434 5.8285671 2.6023342 * 11 C 1.0902324 * 6.4004235 1.3150472 * 6.6250108 12 C 6.4004235 1.0902324 * 6.6250108 1.3150472 * 13 H 0.0000000 7.1052954 2.0751967 * 7.0459117 14 H 7.1052954 0.0000000 7.0459117 2.0751967 * 15 C 2.0751967 * 7.0459117 0.0000000 7.5774271 16 C 7.0459117 2.0751967 * 7.5774271 0.0000000 17 H 3.0466575 6.6665073 1.0783033 * 7.4851715 18 H 6.6665073 3.0466575 7.4851715 1.0783033 * 19 H 2.4401068 * 8.1285136 1.0826787 * 8.6209483 20 H 8.1285136 2.4401068 * 8.6209483 1.0826787 * H H H H 1 C 5.0151528 2.7117190 * 6.2234880 3.4750234 2 C 2.7117190 * 5.0151528 3.4750234 6.2234880 3 C 3.9401004 4.0975874 5.3969494 4.6357269 4 C 4.0975874 3.9401004 4.6357269 5.3969494 5 C 2.6145526 * 5.0413800 4.0134127 5.8690994 6 C 5.0413800 2.6145526 * 5.8690994 4.0134127 7 H 4.3627069 4.6507764 6.0067166 4.7837957 8 H 4.6507764 4.3627069 4.7837957 6.0067166 9 H 1.9238236 * 6.0676495 3.6211847 6.7606879 10 H 6.0676495 1.9238236 * 6.7606879 3.6211847 11 C 2.0869613 * 6.4060783 2.1144028 * 7.6957754 12 C 6.4060783 2.0869613 * 7.6957754 2.1144028 * 13 H 3.0466575 6.6665073 2.4401068 * 8.1285136 14 H 6.6665073 3.0466575 8.1285136 2.4401068 * 15 C 1.0783033 * 7.4851715 1.0826787 * 8.6209483 16 C 7.4851715 1.0783033 * 8.6209483 1.0826787 * 17 H 0.0000000 7.5474274 1.8275842 * 8.4809203 18 H 7.5474274 0.0000000 8.4809203 1.8275842 * 19 H 1.8275842 * 8.4809203 0.0000000 9.6730804 20 H 8.4809203 1.8275842 * 9.6730804 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000346 0.000915 -0.000187 0.000000 7 C 2 S 0.000346 0.023582 0.037500 -0.007647 0.000000 8 C 2 X -0.000915 -0.037500 -0.055128 0.013082 0.000000 9 C 2 Y 0.000187 0.007647 0.013082 0.006355 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009023 11 C 3 S 0.000001 0.037921 0.042547 0.046285 0.000000 12 C 3 S 0.037921 0.366920 0.263620 0.286778 0.000000 13 C 3 X -0.042547 -0.263620 -0.033848 -0.270474 0.000000 14 C 3 Y -0.046285 -0.286778 -0.270474 -0.079448 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214786 16 C 4 S 0.000000 0.001746 0.003053 -0.002652 0.000000 17 C 4 S 0.001746 0.059401 0.066210 -0.057517 0.000000 18 C 4 X -0.003053 -0.066210 -0.056605 0.070709 0.000000 19 C 4 Y 0.002652 0.057517 0.070709 -0.036635 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.024790 21 C 5 S 0.000000 0.001839 0.004029 0.001306 0.000000 22 C 5 S 0.001839 0.061213 0.085673 0.027775 0.000000 23 C 5 X -0.004029 -0.085673 -0.106755 -0.042920 0.000000 24 C 5 Y -0.001306 -0.027775 -0.042920 0.011718 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025633 26 C 6 S 0.000001 0.037751 0.021526 -0.058771 0.000000 27 C 6 S 0.037751 0.365980 0.133736 -0.365136 0.000000 28 C 6 X -0.021526 -0.133736 0.149940 0.175060 0.000000 29 C 6 Y 0.058771 0.365136 0.175060 -0.263901 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214058 31 H 7 S 0.005489 0.098153 0.036293 0.121162 0.000000 32 H 8 S 0.000096 0.006616 0.006958 -0.008455 0.000000 33 H 9 S 0.000102 0.006877 0.010070 0.005238 0.000000 34 H 10 S 0.005619 0.099823 -0.013511 -0.127638 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000297 0.000641 -0.000127 0.000000 37 C 11 X 0.000000 -0.000641 -0.001305 0.000278 0.000000 38 C 11 Y 0.000000 0.000127 0.000278 0.000041 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000096 40 C 12 S 0.000000 0.030157 -0.049396 0.009279 0.000000 41 C 12 S 0.030157 0.321407 -0.348923 0.065546 0.000000 42 C 12 X 0.049396 0.348923 -0.303782 0.091003 0.000000 43 C 12 Y -0.009279 -0.065546 0.091003 0.163562 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.180657 45 H 13 S 0.000000 0.000074 0.000148 -0.000061 0.000000 46 H 14 S 0.004644 0.087068 -0.091587 0.067757 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000013 0.000033 0.000001 0.000000 49 C 15 X 0.000000 -0.000033 -0.000081 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001501 -0.003401 -0.000957 0.000000 53 C 16 S 0.001501 0.054415 -0.078126 -0.021975 0.000000 54 C 16 X 0.003401 0.078126 -0.100852 -0.034695 0.000000 55 C 16 Y 0.000957 0.021975 -0.034695 0.012735 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.022494 57 H 17 S 0.000000 0.000056 0.000120 0.000028 0.000000 58 H 18 S 0.001118 0.032477 -0.036718 -0.029881 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000072 0.005519 -0.009163 -0.001248 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001746 -0.003053 0.002652 0.000000 12 C 3 S 0.001746 0.059401 -0.066210 0.057517 0.000000 13 C 3 X 0.003053 0.066210 -0.056605 0.070709 0.000000 14 C 3 Y -0.002652 -0.057517 0.070709 -0.036635 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.024790 16 C 4 S 0.000001 0.037921 -0.042547 -0.046285 0.000000 17 C 4 S 0.037921 0.366920 -0.263620 -0.286778 0.000000 18 C 4 X 0.042547 0.263620 -0.033848 -0.270474 0.000000 19 C 4 Y 0.046285 0.286778 -0.270474 -0.079448 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214786 21 C 5 S 0.000001 0.037751 -0.021526 0.058771 0.000000 22 C 5 S 0.037751 0.365980 -0.133736 0.365136 0.000000 23 C 5 X 0.021526 0.133736 0.149940 0.175060 0.000000 24 C 5 Y -0.058771 -0.365136 0.175060 -0.263901 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214058 26 C 6 S 0.000000 0.001839 -0.004029 -0.001306 0.000000 27 C 6 S 0.001839 0.061213 -0.085673 -0.027775 0.000000 28 C 6 X 0.004029 0.085673 -0.106755 -0.042920 0.000000 29 C 6 Y 0.001306 0.027775 -0.042920 0.011718 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025633 31 H 7 S 0.000096 0.006616 -0.006958 0.008455 0.000000 32 H 8 S 0.005489 0.098153 -0.036293 -0.121162 0.000000 33 H 9 S 0.005619 0.099823 0.013511 0.127638 0.000000 34 H 10 S 0.000102 0.006877 -0.010070 -0.005238 0.000000 35 C 11 S 0.000000 0.030157 0.049396 -0.009279 0.000000 36 C 11 S 0.030157 0.321407 0.348923 -0.065546 0.000000 37 C 11 X -0.049396 -0.348923 -0.303782 0.091003 0.000000 38 C 11 Y 0.009279 0.065546 0.091003 0.163562 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.180657 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000297 -0.000641 0.000127 0.000000 42 C 12 X 0.000000 0.000641 -0.001305 0.000278 0.000000 43 C 12 Y 0.000000 -0.000127 0.000278 0.000041 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000096 45 H 13 S 0.004644 0.087068 0.091587 -0.067757 0.000000 46 H 14 S 0.000000 0.000074 -0.000148 0.000061 0.000000 47 C 15 S 0.000000 0.001501 0.003401 0.000957 0.000000 48 C 15 S 0.001501 0.054415 0.078126 0.021975 0.000000 49 C 15 X -0.003401 -0.078126 -0.100852 -0.034695 0.000000 50 C 15 Y -0.000957 -0.021975 -0.034695 0.012735 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.022494 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000013 -0.000033 -0.000001 0.000000 54 C 16 X 0.000000 0.000033 -0.000081 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000004 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000004 57 H 17 S 0.001118 0.032477 0.036718 0.029881 0.000000 58 H 18 S 0.000000 0.000056 -0.000120 -0.000028 0.000000 59 H 19 S 0.000072 0.005519 0.009163 0.001248 0.000000 60 H 20 S 0.000000 0.000001 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000462 0.000391 -0.001152 0.000000 17 C 4 S 0.000462 0.027751 0.014272 -0.042006 0.000000 18 C 4 X -0.000391 -0.014272 0.002835 0.023326 0.000000 19 C 4 Y 0.001152 0.042006 0.023326 -0.057893 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.010760 21 C 5 S 0.000001 0.039017 0.063320 -0.013185 0.000000 22 C 5 S 0.039017 0.372926 0.385558 -0.080286 0.000000 23 C 5 X -0.063320 -0.385558 -0.305620 0.109339 0.000000 24 C 5 Y 0.013185 0.080286 0.109339 0.196690 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.219458 26 C 6 S 0.000000 0.002064 -0.000913 -0.004603 0.000000 27 C 6 S 0.002064 0.065454 -0.018579 -0.093712 0.000000 28 C 6 X 0.000913 0.018579 0.021781 -0.029442 0.000000 29 C 6 Y 0.004603 0.093712 -0.029442 -0.120885 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.027618 31 H 7 S 0.063199 0.494386 -0.141729 0.447523 0.000000 32 H 8 S 0.000014 0.002046 0.001156 -0.003470 0.000000 33 H 9 S 0.005801 0.102143 0.126729 0.032942 0.000000 34 H 10 S 0.000110 0.007229 -0.004131 -0.011150 0.000000 35 C 11 S 0.000000 0.000003 0.000009 -0.000005 0.000000 36 C 11 S 0.000003 0.001709 0.002938 -0.001664 0.000000 37 C 11 X -0.000009 -0.002938 -0.004627 0.002945 0.000000 38 C 11 Y 0.000005 0.001664 0.002945 -0.001098 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000571 40 C 12 S 0.000000 0.001235 -0.002831 -0.000884 0.000000 41 C 12 S 0.001235 0.048628 -0.070101 -0.021898 0.000000 42 C 12 X 0.002831 0.070101 -0.090866 -0.034590 0.000000 43 C 12 Y 0.000884 0.021898 -0.034590 0.009061 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.019866 45 H 13 S 0.000000 0.000195 0.000311 -0.000251 0.000000 46 H 14 S 0.001017 0.030491 -0.044459 0.004740 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000309 0.000663 -0.000145 0.000000 49 C 15 X 0.000000 -0.000663 -0.001340 0.000316 0.000000 50 C 15 Y 0.000000 0.000145 0.000316 0.000030 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000100 52 C 16 S 0.000000 0.000004 -0.000013 -0.000007 0.000000 53 C 16 S 0.000004 0.002055 -0.003572 -0.001823 0.000000 54 C 16 X 0.000013 0.003572 -0.005715 -0.003270 0.000000 55 C 16 Y 0.000007 0.001823 -0.003270 -0.000979 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000690 57 H 17 S 0.000010 0.001605 0.002912 0.000087 0.000000 58 H 18 S 0.000005 0.001027 -0.001425 -0.001281 0.000000 59 H 19 S 0.000000 0.000014 0.000033 -0.000007 0.000000 60 H 20 S 0.000000 0.000199 -0.000387 -0.000132 0.000000 16 17 18 19 20 16 C 4 S 1.000000 17 C 4 S 0.248362 1.000000 18 C 4 X 0.000000 0.000000 1.000000 19 C 4 Y 0.000000 0.000000 0.000000 1.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000 21 C 5 S 0.000000 0.002064 0.000913 0.004603 0.000000 22 C 5 S 0.002064 0.065454 0.018579 0.093712 0.000000 23 C 5 X -0.000913 -0.018579 0.021781 -0.029442 0.000000 24 C 5 Y -0.004603 -0.093712 -0.029442 -0.120885 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.027618 26 C 6 S 0.000001 0.039017 -0.063320 0.013185 0.000000 27 C 6 S 0.039017 0.372926 -0.385558 0.080286 0.000000 28 C 6 X 0.063320 0.385558 -0.305620 0.109339 0.000000 29 C 6 Y -0.013185 -0.080286 0.109339 0.196690 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.219458 31 H 7 S 0.000014 0.002046 -0.001156 0.003470 0.000000 32 H 8 S 0.063199 0.494386 0.141729 -0.447523 0.000000 33 H 9 S 0.000110 0.007229 0.004131 0.011150 0.000000 34 H 10 S 0.005801 0.102143 -0.126729 -0.032942 0.000000 35 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17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.010085 0.110720 0.068707 -0.259481 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.010257 0.109267 -0.261109 0.049182 56 57 58 59 60 56 C 16 Z 1.477728 57 H 17 S 0.000000 0.760032 58 H 18 S 0.000000 0.000000 0.760032 59 H 19 S 0.000000 -0.006932 0.000000 0.760032 60 H 20 S 0.000000 0.000000 -0.006932 0.000000 0.760032 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.14 , TOTAL = 33.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 41.2 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 80.23% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3976 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 267 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 267 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4808 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4808 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1550 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1550 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1550 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1321 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4275 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4275 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4578 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4578 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4578 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3445 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2868 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2868 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 4225 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 4225 SCHWARZ INEQUALITY TEST SKIPPED 21387 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355901 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.27 , TOTAL = 34.3 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 1.29 , TOTAL = 42.5 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 98.59%, TOTAL = 80.79% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.8967141227 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 5.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.773509087 -379.773509087 0.007047398 0.003213665 2 1 0 -379.773710325 -0.000201238 0.003375241 0.000880706 3 2 0 -379.773726221 -0.000015897 0.000538450 0.000208573 4 3 0 -379.773726888 -0.000000667 0.000100110 0.000047183 5 4 0 -379.773726925 -0.000000037 0.000030363 0.000009918 6 5 0 -379.773726929 -0.000000004 0.000013894 0.000004377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7737269292 AFTER 6 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0407 -11.0407 -11.0326 -11.0326 -11.0284 BU AG BU AG BU 1 C 1 S 0.701369 0.701441 -0.010163 0.010562 -0.007466 2 C 1 S 0.025773 0.025701 0.003878 -0.003833 -0.004954 3 C 1 X 0.000809 0.000599 -0.002975 0.002963 -0.002054 4 C 1 Y -0.000187 -0.000154 0.000440 -0.000435 -0.002535 5 C 1 Z 0.000000 0.000000 0.000000 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...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.64 , TOTAL = 35.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.69 , TOTAL = 43.2 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 92.89%, TOTAL = 80.98% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1415.7257957212 TWO ELECTRON ENERGY = 582.0553546693 NUCLEAR REPULSION ENERGY = 453.8967141227 ------------------ TOTAL ENERGY = -379.7737269292 ELECTRON-ELECTRON POTENTIAL ENERGY = 582.0553546693 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1792.5404470247 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.8967141227 ------------------ TOTAL POTENTIAL ENERGY = -756.5883782327 TOTAL KINETIC ENERGY = 376.8146513035 VIRIAL RATIO (V/T) = 2.0078528678 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6151150328 BARE H ENERGY= -1415.7257957212 ELECTRONIC ENERGY = -833.6704553770 KINETIC ENERGY= 376.8146513035 N-N REPULSION= 453.8967141227 TOTAL ENERGY= -379.7737412543 SIGMA PART(1+2)= -750.7110531658 (K,V1,2)= 364.3170341775 -1617.5362563650 502.5081690216 PI PART(1+2)= -82.9594022112 (K,V1,2)= 12.4976171260 -175.0041906597 79.5471713226 SIGMA SKELETON, ERROR= -296.8143390431 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001212 1.001369 -0.000247 -0.000228 -0.000460 2 1.001212 1.001369 -0.000247 -0.000228 -0.000460 3 -0.000468 -0.000552 0.000005 0.000022 0.989911 4 -0.000468 -0.000552 0.000005 0.000022 0.989911 5 -0.000499 -0.000580 0.000005 0.000016 0.011029 6 -0.000499 -0.000580 0.000005 0.000016 0.011029 7 0.000000 0.000000 0.000000 0.000000 -0.000478 8 0.000000 0.000000 0.000000 0.000000 -0.000478 9 0.000001 0.000000 0.000000 0.000000 -0.000008 10 0.000001 0.000000 0.000000 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0.008970 0.000922 0.049902 0.018752 10 0.018097 0.008970 0.000922 0.049902 0.018752 11 0.073436 0.326286 0.355828 0.005829 0.148765 12 0.073436 0.326286 0.355828 0.005829 0.148765 13 0.005204 0.031132 0.037503 0.000642 0.009497 14 0.005204 0.031132 0.037503 0.000642 0.009497 15 0.023485 0.201965 0.353987 0.004828 0.248147 16 0.023485 0.201965 0.353987 0.004828 0.248147 17 0.002485 0.021357 0.038508 0.001850 0.029869 18 0.002485 0.021357 0.038508 0.001850 0.029869 19 0.001078 0.015155 0.036930 0.000474 0.043522 20 0.001078 0.015155 0.036930 0.000474 0.043522 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200141 0.228296 0.081200 0.123486 0.092819 2 0.200141 0.228296 0.081200 0.123486 0.092819 3 0.132859 0.268037 0.039233 0.167190 0.151934 4 0.132859 0.268037 0.039233 0.167190 0.151934 5 0.161508 0.229652 0.041451 0.214111 0.099995 6 0.161508 0.229652 0.041451 0.214111 0.099995 7 0.001253 0.124299 0.008749 0.042209 0.071027 8 0.001253 0.124299 0.008749 0.042209 0.071027 9 0.062826 0.031935 0.015050 0.104360 0.032385 10 0.062826 0.031935 0.015050 0.104360 0.032385 11 0.168101 0.040653 0.256226 0.089874 0.194621 12 0.168101 0.040653 0.256226 0.089874 0.194621 13 0.031117 0.005344 0.122698 0.054594 0.081742 14 0.031117 0.005344 0.122698 0.054594 0.081742 15 0.144397 0.046452 0.246873 0.121104 0.165329 16 0.144397 0.046452 0.246873 0.121104 0.165329 17 0.054198 0.001418 0.117755 0.036398 0.108307 18 0.054198 0.001418 0.117755 0.036398 0.108307 19 0.043601 0.023913 0.070766 0.046674 0.001839 20 0.043601 0.023913 0.070766 0.046674 0.001839 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.129153 0.093483 0.235927 0.008950 0.036563 2 0.129153 0.093483 0.235927 0.008950 0.036563 3 0.127601 0.216528 0.056700 0.024740 0.342351 4 0.127601 0.216528 0.056700 0.024740 0.342351 5 0.093042 0.191556 0.190896 0.065291 0.254658 6 0.093042 0.191556 0.190896 0.065291 0.254658 7 0.017738 0.189793 0.001950 0.000168 0.171968 8 0.017738 0.189793 0.001950 0.000168 0.171968 9 0.003465 0.187753 0.027408 0.038748 0.137221 10 0.003465 0.187753 0.027408 0.038748 0.137221 11 0.201602 0.028995 0.134965 0.235443 0.027599 12 0.201602 0.028995 0.134965 0.235443 0.027599 13 0.081542 0.007141 0.000314 0.079469 0.004392 14 0.081542 0.007141 0.000314 0.079469 0.004392 15 0.207105 0.050631 0.205576 0.350746 0.019035 16 0.207105 0.050631 0.205576 0.350746 0.019035 17 0.016828 -0.000035 0.135648 0.000062 0.006213 18 0.016828 -0.000035 0.135648 0.000062 0.006213 19 0.121926 0.034154 0.010617 0.196381 0.000001 20 0.121926 0.034154 0.010617 0.196381 0.000001 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.157554 0.034505 0.334000 0.169313 0.216039 2 0.157554 0.034505 0.334000 0.169313 0.216039 3 0.167449 0.095739 0.276152 0.006927 0.226584 4 0.167449 0.095739 0.276152 0.006927 0.226584 5 0.115946 0.064391 0.276083 0.064956 0.159051 6 0.115946 0.064391 0.276083 0.064956 0.159051 7 -0.000003 0.064240 0.000000 0.002091 0.001978 8 -0.000003 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54 C 16 X 0.000000 0.000000 0.000000 0.615880 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.619866 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006885 0.136867 0.018659 0.245034 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006938 0.141810 0.247986 0.011099 56 57 58 59 60 56 C 16 Z 0.817833 57 H 17 S 0.000000 0.601456 58 H 18 S 0.000000 0.000000 0.601456 59 H 19 S 0.000000 -0.024668 0.000000 0.594211 60 H 20 S 0.000000 0.000000 -0.024668 0.000000 0.594211 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99267 1.98630 2 C 1 S 1.12203 1.02403 3 C 1 X 0.93633 0.98164 4 C 1 Y 0.95503 1.00735 5 C 1 Z 0.99150 0.99054 6 C 2 S 1.99267 1.98630 7 C 2 S 1.12203 1.02403 8 C 2 X 0.93633 0.98164 9 C 2 Y 0.95503 1.00735 10 C 2 Z 0.99150 0.99054 11 C 3 S 1.99277 1.98675 12 C 3 S 1.13325 1.02132 13 C 3 X 0.95816 1.01213 14 C 3 Y 0.97479 1.00941 15 C 3 Z 1.00437 1.00468 16 C 4 S 1.99277 1.98675 17 C 4 S 1.13325 1.02132 18 C 4 X 0.95816 1.01213 19 C 4 Y 0.97479 1.00941 20 C 4 Z 1.00437 1.00468 21 C 5 S 1.99277 1.98675 22 C 5 S 1.13160 1.02071 23 C 5 X 0.96752 1.01344 24 C 5 Y 0.96842 1.01126 25 C 5 Z 1.00266 1.00313 26 C 6 S 1.99277 1.98675 27 C 6 S 1.13160 1.02071 28 C 6 X 0.96752 1.01344 29 C 6 Y 0.96842 1.01126 30 C 6 Z 1.00266 1.00313 31 H 7 S 0.93872 0.97044 32 H 8 S 0.93872 0.97044 33 H 9 S 0.93740 0.96823 34 H 10 S 0.93740 0.96823 35 C 11 S 1.99287 1.98682 36 C 11 S 1.13919 1.02607 37 C 11 X 0.94461 0.99432 38 C 11 Y 0.98661 1.02307 39 C 11 Z 0.99484 0.99417 40 C 12 S 1.99287 1.98682 41 C 12 S 1.13919 1.02607 42 C 12 X 0.94461 0.99432 43 C 12 Y 0.98661 1.02307 44 C 12 Z 0.99484 0.99417 45 H 13 S 0.93827 0.96984 46 H 14 S 0.93827 0.96984 47 C 15 S 1.99294 1.98717 48 C 15 S 1.14870 1.02190 49 C 15 X 0.99046 1.02706 50 C 15 Y 0.99098 1.03072 51 C 15 Z 1.00664 1.00748 52 C 16 S 1.99294 1.98717 53 C 16 S 1.14870 1.02190 54 C 16 X 0.99046 1.02706 55 C 16 Y 0.99098 1.03072 56 C 16 Z 1.00664 1.00748 57 H 17 S 0.93788 0.96687 58 H 18 S 0.93788 0.96687 59 H 19 S 0.93603 0.96642 60 H 20 S 0.93603 0.96642 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7578273 2 -0.0100497 4.7578273 3 0.5023722 -0.0282041 4.7782391 4 -0.0282041 0.5023722 -0.0115472 4.7782391 5 -0.0297256 0.5025302 0.5157987 -0.0339333 4.7828053 6 0.5025302 -0.0297256 -0.0339333 0.5157987 -0.0125720 7 -0.0259815 0.0013722 0.3942586 0.0000357 -0.0262316 8 0.0013722 -0.0259815 0.0000357 0.3942586 0.0014549 9 0.0014290 -0.0260849 -0.0266080 0.0014674 0.3959597 10 -0.0260849 0.0014290 0.0014674 -0.0266080 0.0000463 11 0.0000143 0.4066719 0.0008066 -0.0271914 -0.0264989 12 0.4066719 0.0000143 -0.0271914 0.0008066 0.0008326 13 -0.0000006 -0.0238833 -0.0000155 -0.0028822 0.0010449 14 -0.0238833 -0.0000006 -0.0028822 -0.0000155 0.0000106 15 -0.0000001 -0.0275099 0.0000345 0.0007096 -0.0062973 16 -0.0275099 -0.0000001 0.0007096 0.0000345 -0.0000081 17 -0.0000007 -0.0046073 -0.0000025 0.0000237 -0.0022983 18 -0.0046073 -0.0000007 0.0000237 -0.0000025 -0.0000010 19 0.0000000 0.0013793 0.0000000 -0.0000154 0.0000466 20 0.0013793 0.0000000 -0.0000154 0.0000000 0.0000001 6 7 8 9 10 6 4.7828053 7 0.0014549 0.6008716 8 -0.0262316 0.0000021 0.6008716 9 0.0000463 -0.0041953 -0.0000375 0.6028425 10 0.3959597 -0.0000375 -0.0041953 0.0000020 0.6028425 11 0.0008326 -0.0000155 -0.0034384 -0.0036672 -0.0000155 12 -0.0264989 -0.0034384 -0.0000155 -0.0000155 -0.0036672 13 0.0000106 0.0000003 0.0005898 0.0000235 -0.0000009 14 0.0010449 0.0005898 0.0000003 -0.0000009 0.0000235 15 -0.0000081 0.0000004 0.0000249 -0.0024087 0.0000001 16 -0.0062973 0.0000249 0.0000004 0.0000001 -0.0024087 17 -0.0000010 0.0000051 0.0000011 -0.0013494 0.0000000 18 -0.0022983 0.0000011 0.0000051 0.0000000 -0.0013494 19 0.0000001 0.0000000 -0.0000016 -0.0000009 0.0000000 20 0.0000466 -0.0000016 0.0000000 0.0000000 -0.0000009 11 12 13 14 15 11 4.7665833 12 0.0000001 4.7665833 13 0.3912152 0.0000000 0.6041150 14 0.0000000 0.3912152 0.0000000 0.6041150 15 0.6032858 0.0000000 -0.0291893 0.0000000 4.8034475 16 0.0000000 0.6032858 0.0000000 -0.0291893 0.0000000 17 -0.0265302 0.0000000 0.0021795 0.0000000 0.3936748 18 0.0000000 -0.0265302 0.0000000 0.0021795 0.0000000 19 -0.0239383 0.0000000 -0.0049367 0.0000000 0.3939574 20 0.0000000 -0.0239383 0.0000000 -0.0049367 0.0000000 16 17 18 19 20 16 4.8034475 17 0.0000000 0.6014563 18 0.3936748 0.0000000 0.6014563 19 0.0000000 -0.0246679 0.0000000 0.5942114 20 0.3939574 0.0000000 -0.0246679 0.0000000 0.5942114 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997549 5.989867 1 C 5.997549 0.002451 5.989867 0.010133 2 C 5.997549 5.989867 2 C 5.997549 0.002451 5.989867 0.010133 3 C 6.063347 6.034284 3 C 6.063347 -0.063347 6.034284 -0.034284 4 C 6.063347 6.034284 4 C 6.063347 -0.063347 6.034284 -0.034284 5 C 6.062964 6.035280 5 C 6.062964 -0.062964 6.035280 -0.035280 6 C 6.062964 6.035280 6 C 6.062964 -0.062964 6.035280 -0.035280 7 H 0.938715 0.970444 7 H 0.938715 0.061285 0.970444 0.029556 8 H 0.938715 0.970444 8 H 0.938715 0.061285 0.970444 0.029556 9 H 0.937402 0.968228 9 H 0.937402 0.062598 0.968228 0.031772 10 H 0.937402 0.968228 10 H 0.937402 0.062598 0.968228 0.031772 11 C 6.058115 6.024446 11 C 6.058115 -0.058115 6.024446 -0.024446 12 C 6.058115 6.024446 12 C 6.058115 -0.058115 6.024446 -0.024446 13 H 0.938270 0.969837 13 H 0.938270 0.061730 0.969837 0.030163 14 H 0.938270 0.969837 14 H 0.938270 0.061730 0.969837 0.030163 15 C 6.129722 6.074331 15 C 6.129722 -0.129722 6.074331 -0.074331 16 C 6.129722 6.074331 16 C 6.129722 -0.129722 6.074331 -0.074331 17 H 0.937883 0.966867 17 H 0.937883 0.062117 0.966867 0.033133 18 H 0.937883 0.966867 18 H 0.937883 0.062117 0.966867 0.033133 19 H 0.936034 0.966417 19 H 0.936034 0.063966 0.966417 0.033583 20 H 0.936034 0.966417 20 H 0.936034 0.063966 0.966417 0.033583 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.837 0.106 1 3 1.395 1.390 1 6 1.397 1.390 1 12 1.490 1.036 2 4 1.395 1.390 2 5 1.397 1.390 2 11 1.490 1.036 3 4 2.769 0.104 3 5 1.384 1.457 3 7 1.084 0.971 4 6 1.384 1.457 4 8 1.084 0.971 5 6 2.746 0.107 5 9 1.080 0.967 6 10 1.080 0.967 11 13 1.090 0.968 11 15 1.315 1.942 12 14 1.090 0.968 12 16 1.315 1.942 15 17 1.078 0.972 15 19 1.083 0.976 16 18 1.078 0.972 16 20 1.083 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.981 3.981 0.000 2 C 3.981 3.981 0.000 3 C 3.978 3.978 0.000 4 C 3.978 3.978 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 35.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 43.2 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 81.01% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 35.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 43.2 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.01% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 35.6 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 43.9 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 81.28% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22126 BLOCKS, COMPUTED 32184 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.64 , TOTAL = 38.3 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 2.87 , TOTAL = 46.7 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 92.12%, TOTAL = 81.95% NSERCH= 6 ENERGY= -379.7737269 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0089470 0.0038865 0.0000000 2 C 6.0 0.0089470 -0.0038865 0.0000000 3 C 6.0 -0.0002535 -0.0000362 0.0000000 4 C 6.0 0.0002535 0.0000362 0.0000000 5 C 6.0 0.0021721 -0.0008000 0.0000000 6 C 6.0 -0.0021721 0.0008000 0.0000000 7 H 1.0 0.0002920 0.0009680 0.0000000 8 H 1.0 -0.0002920 -0.0009680 0.0000000 9 H 1.0 0.0032309 -0.0014021 0.0000000 10 H 1.0 -0.0032309 0.0014021 0.0000000 11 C 6.0 -0.0118208 0.0021486 0.0000000 12 C 6.0 0.0118208 -0.0021486 0.0000000 13 H 1.0 0.0060047 -0.0039250 0.0000000 14 H 1.0 -0.0060047 0.0039250 0.0000000 15 C 6.0 -0.0018443 0.0012043 0.0000000 16 C 6.0 0.0018443 -0.0012043 0.0000000 17 H 1.0 -0.0044027 -0.0013339 0.0000000 18 H 1.0 0.0044027 0.0013339 0.0000000 19 H 1.0 0.0022854 0.0024802 0.0000000 20 H 1.0 -0.0022854 -0.0024802 0.0000000 MAXIMUM GRADIENT = 0.0118208 RMS GRADIENT = 0.0034020 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0028624461 PREDICTED ENERGY CHANGE WAS -0.0031420733 RATIO= 0.911 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.066560 RADIUS OF STEP TAKEN= 0.06656 CURRENT TRUST RADIUS= 0.11311 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3821871039 -0.2779824934 0.0000000000 C 6.0 0.4436444718 -1.3158456329 0.0000000000 C 6.0 -0.9061396908 -1.0338901384 0.0000000000 H 1.0 0.7723738108 -2.3396522198 0.0000000000 H 1.0 -1.6081216414 -1.8469865230 0.0000000000 C 6.0 -2.8650819533 0.5590538732 0.0000000000 H 1.0 -3.1623270852 1.5983580684 0.0000000000 C 6.0 -3.7779292587 -0.3846775733 0.0000000000 H 1.0 -3.5001845429 -1.4307736421 0.0000000000 H 1.0 -4.8273596931 -0.1818546527 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3821871039 0.2779824934 0.0000000000 C 6.0 1.3821871039 -0.2779824934 0.0000000000 C 6.0 -0.4436444718 1.3158456329 0.0000000000 C 6.0 0.4436444718 -1.3158456329 0.0000000000 C 6.0 0.9061396908 1.0338901384 0.0000000000 C 6.0 -0.9061396908 -1.0338901384 0.0000000000 H 1.0 -0.7723738108 2.3396522198 0.0000000000 H 1.0 0.7723738108 -2.3396522198 0.0000000000 H 1.0 1.6081216414 1.8469865230 0.0000000000 H 1.0 -1.6081216414 -1.8469865230 0.0000000000 C 6.0 2.8650819533 -0.5590538732 0.0000000000 C 6.0 -2.8650819533 0.5590538732 0.0000000000 H 1.0 3.1623270852 -1.5983580684 0.0000000000 H 1.0 -3.1623270852 1.5983580684 0.0000000000 C 6.0 3.7779292587 0.3846775733 0.0000000000 C 6.0 -3.7779292587 -0.3846775733 0.0000000000 H 1.0 3.5001845429 1.4307736421 0.0000000000 H 1.0 -3.5001845429 -1.4307736421 0.0000000000 H 1.0 4.8273596931 0.1818546527 0.0000000000 H 1.0 -4.8273596931 -0.1818546527 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8197273 * 1.3992935 * 2.4236231 * 2 C 2.8197273 * 0.0000000 2.4236231 * 1.3992935 * 3 C 1.3992935 * 2.4236231 * 0.0000000 2.7772433 * 4 C 2.4236231 * 1.3992935 * 2.7772433 * 0.0000000 5 C 2.4099452 * 1.3955755 * 1.3789185 * 2.3948194 * 6 C 1.3955755 * 2.4099452 * 2.3948194 * 1.3789185 * 7 H 2.1499661 * 3.3903015 1.0752874 * 3.8524492 8 H 3.3903015 2.1499661 * 3.8524492 1.0752874 * 9 H 3.3769394 2.1369464 * 2.1193996 * 3.3703879 10 H 2.1369464 * 3.3769394 3.3703879 2.1193996 * 11 C 4.3289634 1.5092973 * 3.8030144 2.5369457 * 12 C 1.5092973 * 4.3289634 2.5369457 * 3.8030144 13 H 4.9166313 2.2163687 * 4.6363363 2.7333219 * 14 H 2.2163687 * 4.9166313 2.7333219 * 4.6363363 15 C 5.1612193 2.4856989 * 4.3230497 3.7428912 16 C 2.4856989 * 5.1612193 3.7428912 4.3230497 17 H 5.0166204 2.7213527 * 3.9455032 4.1093010 18 H 2.7213527 * 5.0166204 4.1093010 3.9455032 19 H 6.2102908 3.4757250 5.3916065 4.6325010 20 H 3.4757250 6.2102908 4.6325010 5.3916065 C C H H 1 C 2.4099452 * 1.3955755 * 2.1499661 * 3.3903015 2 C 1.3955755 * 2.4099452 * 3.3903015 2.1499661 * 3 C 1.3789185 * 2.3948194 * 1.0752874 * 3.8524492 4 C 2.3948194 * 1.3789185 * 3.8524492 1.0752874 * 5 C 0.0000000 2.7495585 * 2.1265987 * 3.3761933 6 C 2.7495585 * 0.0000000 3.3761933 2.1265987 * 7 H 2.1265987 * 3.3761933 0.0000000 4.9276907 8 H 3.3761933 2.1265987 * 4.9276907 0.0000000 9 H 1.0741994 * 3.8237364 2.4309418 * 4.2692410 10 H 3.8237364 1.0741994 * 4.2692410 2.4309418 * 11 C 2.5248615 * 3.8009975 4.6511914 2.7477187 * 12 C 3.8009975 2.5248615 * 2.7477187 * 4.6511914 13 H 3.4668591 4.1074379 5.5668480 2.5022777 * 14 H 4.1074379 3.4668591 2.5022777 * 5.5668480 15 C 2.9442575 * 4.8941635 4.9524927 4.0565178 16 C 4.8941635 2.9442575 * 4.0565178 4.9524927 17 H 2.6242304 * 5.0487881 4.3681592 4.6537149 18 H 5.0487881 2.6242304 * 4.6537149 4.3681592 19 H 4.0127211 5.8609769 6.0010920 4.7750296 20 H 5.8609769 4.0127211 4.7750296 6.0010920 H H C C 1 C 3.3769394 2.1369464 * 4.3289634 1.5092973 * 2 C 2.1369464 * 3.3769394 1.5092973 * 4.3289634 3 C 2.1193996 * 3.3703879 3.8030144 2.5369457 * 4 C 3.3703879 2.1193996 * 2.5369457 * 3.8030144 5 C 1.0741994 * 3.8237364 2.5248615 * 3.8009975 6 C 3.8237364 1.0741994 * 3.8009975 2.5248615 * 7 H 2.4309418 * 4.2692410 4.6511914 2.7477187 * 8 H 4.2692410 2.4309418 * 2.7477187 * 4.6511914 9 H 0.0000000 4.8979238 2.7145865 * 4.6549244 10 H 4.8979238 0.0000000 4.6549244 2.7145865 * 11 C 2.7145865 * 4.6549244 0.0000000 5.8382312 12 C 4.6549244 2.7145865 * 5.8382312 0.0000000 13 H 3.7796764 4.7769234 1.0809754 * 6.4018814 14 H 4.7769234 3.7796764 6.4018814 1.0809754 * 15 C 2.6165650 * 5.8300831 1.3129811 * 6.6452995 16 C 5.8300831 2.6165650 * 6.6452995 1.3129811 * 17 H 1.9373010 * 6.0694731 2.0887242 * 6.4246800 18 H 6.0694731 1.9373010 * 6.4246800 2.0887242 * 19 H 3.6243838 6.7477119 2.0974936 * 7.7016841 20 H 6.7477119 3.6243838 7.7016841 2.0974936 * H H C C 1 C 4.9166313 2.2163687 * 5.1612193 2.4856989 * 2 C 2.2163687 * 4.9166313 2.4856989 * 5.1612193 3 C 4.6363363 2.7333219 * 4.3230497 3.7428912 4 C 2.7333219 * 4.6363363 3.7428912 4.3230497 5 C 3.4668591 4.1074379 2.9442575 * 4.8941635 6 C 4.1074379 3.4668591 4.8941635 2.9442575 * 7 H 5.5668480 2.5022777 * 4.9524927 4.0565178 8 H 2.5022777 * 5.5668480 4.0565178 4.9524927 9 H 3.7796764 4.7769234 2.6165650 * 5.8300831 10 H 4.7769234 3.7796764 5.8300831 2.6165650 * 11 C 1.0809754 * 6.4018814 1.3129811 * 6.6452995 12 C 6.4018814 1.0809754 * 6.6452995 1.3129811 * 13 H 0.0000000 7.0866243 2.0763902 * 7.0455786 14 H 7.0866243 0.0000000 7.0455786 2.0763902 * 15 C 2.0763902 * 7.0455786 0.0000000 7.5949263 16 C 7.0455786 2.0763902 * 7.5949263 0.0000000 17 H 3.0479151 6.6646189 1.0823396 * 7.5011202 18 H 6.6646189 3.0479151 7.5011202 1.0823396 * 19 H 2.4375174 * 8.1142823 1.0688505 * 8.6239177 20 H 8.1142823 2.4375174 * 8.6239177 1.0688505 * H H H H 1 C 5.0166204 2.7213527 * 6.2102908 3.4757250 2 C 2.7213527 * 5.0166204 3.4757250 6.2102908 3 C 3.9455032 4.1093010 5.3916065 4.6325010 4 C 4.1093010 3.9455032 4.6325010 5.3916065 5 C 2.6242304 * 5.0487881 4.0127211 5.8609769 6 C 5.0487881 2.6242304 * 5.8609769 4.0127211 7 H 4.3681592 4.6537149 6.0010920 4.7750296 8 H 4.6537149 4.3681592 4.7750296 6.0010920 9 H 1.9373010 * 6.0694731 3.6243838 6.7477119 10 H 6.0694731 1.9373010 * 6.7477119 3.6243838 11 C 2.0887242 * 6.4246800 2.0974936 * 7.7016841 12 C 6.4246800 2.0887242 * 7.7016841 2.0974936 * 13 H 3.0479151 6.6646189 2.4375174 * 8.1142823 14 H 6.6646189 3.0479151 8.1142823 2.4375174 * 15 C 1.0823396 * 7.5011202 1.0688505 * 8.6239177 16 C 7.5011202 1.0823396 * 8.6239177 1.0688505 * 17 H 0.0000000 7.5626464 1.8224139 * 8.4822499 18 H 7.5626464 0.0000000 8.4822499 1.8224139 * 19 H 1.8224139 * 8.4822499 0.0000000 9.6615677 20 H 8.4822499 1.8224139 * 9.6615677 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.14 , TOTAL = 38.4 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 46.9 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 82.47%, TOTAL = 81.95% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3977 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 270 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 270 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1553 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1553 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1553 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1290 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4132 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4132 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4453 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4453 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4453 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3268 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2459 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2459 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3696 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3696 SCHWARZ INEQUALITY TEST SKIPPED 21397 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355392 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.23 , TOTAL = 39.7 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 48.1 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 99.34%, TOTAL = 82.40% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.4350525873 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.773575841 -379.773575841 0.004674730 0.002563892 2 1 0 -379.773728510 -0.000152669 0.002732620 0.000883305 3 2 0 -379.773743547 -0.000015038 0.000667048 0.000267622 4 3 0 -379.773744686 -0.000001139 0.000083326 0.000038049 5 4 0 -379.773744729 -0.000000043 0.000049307 0.000017608 6 5 0 -379.773744734 -0.000000005 0.000014426 0.000003213 7 6 0 -379.773744735 0.000000000 0.000006289 0.000001535 8 7 0 -379.773744735 0.000000000 0.000000938 0.000000308 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7737447346 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0402 -11.0402 -11.0326 -11.0326 -11.0285 BU AG BU AG BU 1 C 1 S 0.701340 0.701419 -0.012663 0.013151 -0.007274 2 C 1 S 0.025614 0.025534 0.003634 -0.003586 -0.004862 3 C 1 X 0.000895 0.000663 -0.002936 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-0.016115 0.149233 59 H 19 S -0.348891 0.036891 -0.131367 -0.069402 0.065535 60 H 20 S -0.348891 0.036891 0.131367 -0.069402 -0.065535 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.79 , TOTAL = 40.4 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.90 , TOTAL = 49.0 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 87.90%, TOTAL = 82.50% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1414.7702732454 TWO ELECTRON ENERGY = 581.5614759236 NUCLEAR REPULSION ENERGY = 453.4350525873 ------------------ TOTAL ENERGY = -379.7737447346 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.5614759236 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1791.6067445814 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.4350525873 ------------------ TOTAL POTENTIAL ENERGY = -756.6102160705 TOTAL KINETIC ENERGY = 376.8364713359 VIRIAL RATIO (V/T) = 2.0077945571 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6473220755 BARE H ENERGY= -1414.7702732454 ELECTRONIC ENERGY = -833.2087976605 KINETIC ENERGY= 376.8364713359 N-N REPULSION= 453.4350525873 TOTAL ENERGY= -379.7737450732 SIGMA PART(1+2)= -750.3410704924 (K,V1,2)= 364.3406966766 -1616.7900188836 502.1082517146 PI PART(1+2)= -82.8677271681 (K,V1,2)= 12.4957746593 -174.8167256978 79.4532238704 SIGMA SKELETON, ERROR= -296.9060179051 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001041 1.001212 -0.000104 -0.000076 -0.000456 2 1.001041 1.001212 -0.000104 -0.000076 -0.000456 3 -0.000460 -0.000550 0.000005 0.000023 0.988351 4 -0.000460 -0.000550 0.000005 0.000023 0.988351 5 -0.000480 -0.000576 0.000004 0.000015 0.012601 6 -0.000480 -0.000576 0.000004 0.000015 0.012601 7 0.000000 0.000000 0.000000 0.000000 -0.000493 8 0.000000 0.000000 0.000000 0.000000 -0.000493 9 0.000001 0.000000 0.000000 0.000000 -0.000009 10 0.000001 0.000000 0.000000 0.000000 -0.000009 11 -0.000106 -0.000087 1.000461 1.000404 0.000005 12 -0.000106 -0.000087 1.000461 1.000404 0.000005 13 0.000001 0.000001 -0.000495 -0.000495 0.000000 14 0.000001 0.000001 -0.000495 -0.000495 0.000000 15 0.000002 0.000002 0.000131 0.000131 0.000000 16 0.000002 0.000002 0.000131 0.000131 0.000000 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000569 -0.000474 -0.000554 0.000001 0.000001 2 -0.000569 -0.000474 -0.000554 0.000001 0.000001 3 0.995647 0.012594 0.005385 0.000000 0.000000 4 0.995647 0.012594 0.005385 0.000000 0.000000 5 0.005406 0.988357 0.995652 0.000007 0.000007 6 0.005406 0.988357 0.995652 0.000007 0.000007 7 -0.000506 -0.000002 0.000001 0.000000 0.000000 8 -0.000506 -0.000002 0.000001 0.000000 0.000000 9 -0.000007 -0.000491 -0.000506 0.000000 0.000000 10 -0.000007 -0.000491 -0.000506 0.000000 0.000000 11 0.000029 0.000009 0.000015 0.000132 0.000132 12 0.000029 0.000009 0.000015 0.000132 0.000132 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000006 0.000006 1.000856 1.000856 16 0.000000 0.000006 0.000006 1.000856 1.000856 17 0.000000 0.000000 0.000000 -0.000488 -0.000488 18 0.000000 0.000000 0.000000 -0.000488 -0.000488 19 0.000000 0.000000 0.000000 -0.000509 -0.000509 20 0.000000 0.000000 0.000000 -0.000509 -0.000509 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.312282 0.245304 0.055530 0.103051 0.251876 2 0.312282 0.245304 0.055530 0.103051 0.251876 3 0.273914 0.052458 0.056155 0.426503 0.097372 4 0.273914 0.052458 0.056155 0.426503 0.097372 5 0.279778 0.077597 0.047732 0.343608 0.160287 6 0.279778 0.077597 0.047732 0.343608 0.160287 7 0.017173 0.003833 0.003674 0.065696 0.006326 8 0.017173 0.003833 0.003674 0.065696 0.006326 9 0.018761 0.009184 0.000873 0.051160 0.018122 10 0.018761 0.009184 0.000873 0.051160 0.018122 11 0.067727 0.328001 0.358921 0.004821 0.143472 12 0.067727 0.328001 0.358921 0.004821 0.143472 13 0.005035 0.032713 0.038711 0.000847 0.008606 14 0.005035 0.032713 0.038711 0.000847 0.008606 15 0.021947 0.211601 0.360252 0.002768 0.241071 16 0.021947 0.211601 0.360252 0.002768 0.241071 17 0.002313 0.022172 0.038511 0.001297 0.028410 18 0.002313 0.022172 0.038511 0.001297 0.028410 19 0.001069 0.017138 0.039642 0.000250 0.044459 20 0.001069 0.017138 0.039642 0.000250 0.044459 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.198096 0.226026 0.075347 0.122680 0.094570 2 0.198096 0.226026 0.075347 0.122680 0.094570 3 0.134196 0.272228 0.037280 0.163211 0.155009 4 0.134196 0.272228 0.037280 0.163211 0.155009 5 0.162496 0.229353 0.040146 0.214124 0.101804 6 0.162496 0.229353 0.040146 0.214124 0.101804 7 0.001569 0.129427 0.008602 0.040138 0.070960 8 0.001569 0.129427 0.008602 0.040138 0.070960 9 0.065236 0.029572 0.014417 0.106837 0.031326 10 0.065236 0.029572 0.014417 0.106837 0.031326 11 0.166960 0.038492 0.260923 0.091805 0.194007 12 0.166960 0.038492 0.260923 0.091805 0.194007 13 0.034733 0.004428 0.129533 0.056123 0.082615 14 0.034733 0.004428 0.129533 0.056123 0.082615 15 0.140240 0.045211 0.246044 0.121442 0.161426 16 0.140240 0.045211 0.246044 0.121442 0.161426 17 0.052163 0.001370 0.114059 0.034568 0.105904 18 0.052163 0.001370 0.114059 0.034568 0.105904 19 0.044310 0.023893 0.073651 0.049071 0.002378 20 0.044310 0.023893 0.073651 0.049071 0.002378 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.119519 0.096698 0.009697 0.233449 0.031430 2 0.119519 0.096698 0.009697 0.233449 0.031430 3 0.124305 0.218335 0.025904 0.068992 0.331357 4 0.124305 0.218335 0.025904 0.068992 0.331357 5 0.090650 0.191239 0.066310 0.193218 0.264100 6 0.090650 0.191239 0.066310 0.193218 0.264100 7 0.019776 0.193402 0.000011 0.008211 0.157236 8 0.019776 0.193402 0.000011 0.008211 0.157236 9 0.003574 0.187956 0.037840 0.026536 0.139995 10 0.003574 0.187956 0.037840 0.026536 0.139995 11 0.199414 0.022454 0.234014 0.124297 0.031706 12 0.199414 0.022454 0.234014 0.124297 0.031706 13 0.079704 0.006231 0.076447 0.000349 0.004456 14 0.079704 0.006231 0.076447 0.000349 0.004456 15 0.217844 0.048251 0.353645 0.200034 0.027996 16 0.217844 0.048251 0.353645 0.200034 0.027996 17 0.017017 0.000354 0.000122 0.133799 0.011295 18 0.017017 0.000354 0.000122 0.133799 0.011295 19 0.128196 0.035080 0.196010 0.011115 0.000429 20 0.128196 0.035080 0.196010 0.011115 0.000429 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.159149 0.034180 0.331125 0.190931 0.232838 2 0.159149 0.034180 0.331125 0.190931 0.232838 3 0.167126 0.093148 0.280098 0.009563 0.236337 4 0.167126 0.093148 0.280098 0.009563 0.236337 5 0.111313 0.063509 0.282007 0.060871 0.166341 6 0.111313 0.063509 0.282007 0.060871 0.166341 7 -0.000001 0.061860 0.000000 0.002386 0.026451 8 -0.000001 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19 S 0.000000 -0.000004 -0.000009 -0.000003 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 2.070427 22 C 5 S -0.051815 0.788094 23 C 5 X 0.000000 0.000000 0.614618 24 C 5 Y 0.000000 0.000000 0.000000 0.617376 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.793867 26 C 6 S 0.000000 0.000007 0.000007 0.000009 0.000000 27 C 6 S 0.000007 -0.001387 -0.000846 -0.001173 0.000000 28 C 6 X 0.000007 -0.000846 0.000238 -0.001745 0.000000 29 C 6 Y 0.000009 -0.001173 -0.001745 0.000044 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.003709 31 H 7 S 0.000162 -0.010388 -0.009591 -0.006629 0.000000 32 H 8 S -0.000002 0.000449 -0.000011 0.000993 0.000000 33 H 9 S -0.007073 0.140821 0.112548 0.150886 0.000000 34 H 10 S 0.000000 0.000018 0.000016 0.000009 0.000000 35 C 11 S 0.000000 0.000020 0.000040 0.000026 0.000000 36 C 11 S 0.000022 -0.002600 -0.004067 -0.002301 0.000000 37 C 11 X 0.000043 -0.003840 -0.003225 -0.003888 0.000000 38 C 11 Y 0.000025 -0.002467 -0.001564 -0.001166 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000904 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000068 0.000203 -0.000003 0.000000 42 C 12 X 0.000000 0.000171 0.000402 -0.000009 0.000000 43 C 12 Y 0.000000 0.000001 -0.000002 0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 45 H 13 S -0.000001 0.000313 0.000185 0.000518 0.000000 46 H 14 S 0.000000 0.000003 0.000007 -0.000001 0.000000 47 C 15 S 0.000000 0.000002 0.000007 0.000000 0.000000 48 C 15 S 0.000002 -0.000660 -0.001202 0.000008 0.000000 49 C 15 X 0.000005 -0.000988 -0.001222 -0.000031 0.000000 50 C 15 Y 0.000001 -0.000140 -0.000362 -0.000195 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.001092 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 54 C 16 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000011 -0.000923 -0.000965 -0.000304 0.000000 58 H 18 S 0.000000 0.000000 -0.000001 0.000000 0.000000 59 H 19 S 0.000000 0.000017 0.000035 -0.000010 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 2.070427 27 C 6 S -0.051815 0.788094 28 C 6 X 0.000000 0.000000 0.614618 29 C 6 Y 0.000000 0.000000 0.000000 0.617376 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.793867 31 H 7 S -0.000002 0.000449 -0.000011 0.000993 0.000000 32 H 8 S 0.000162 -0.010388 -0.009591 -0.006629 0.000000 33 H 9 S 0.000000 0.000018 0.000016 0.000009 0.000000 34 H 10 S -0.007073 0.140821 0.112548 0.150886 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000068 0.000203 -0.000003 0.000000 37 C 11 X 0.000000 0.000171 0.000402 -0.000009 0.000000 38 C 11 Y 0.000000 0.000001 -0.000002 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 40 C 12 S 0.000000 0.000020 0.000040 0.000026 0.000000 41 C 12 S 0.000022 -0.002600 -0.004067 -0.002301 0.000000 42 C 12 X 0.000043 -0.003840 -0.003225 -0.003888 0.000000 43 C 12 Y 0.000025 -0.002467 -0.001564 -0.001166 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000904 45 H 13 S 0.000000 0.000003 0.000007 -0.000001 0.000000 46 H 14 S -0.000001 0.000313 0.000185 0.000518 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000002 0.000007 0.000000 0.000000 53 C 16 S 0.000002 -0.000660 -0.001202 0.000008 0.000000 54 C 16 X 0.000005 -0.000988 -0.001222 -0.000031 0.000000 55 C 16 Y 0.000001 -0.000140 -0.000362 -0.000195 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.001092 57 H 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 58 H 18 S 0.000011 -0.000923 -0.000965 -0.000304 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000017 0.000035 -0.000010 0.000000 31 32 33 34 35 31 H 7 S 0.597251 32 H 8 S 0.000002 0.597251 33 H 9 S -0.004267 -0.000037 0.600579 34 H 10 S -0.000037 -0.004267 0.000002 0.600579 35 C 11 S 0.000000 0.000013 0.000013 0.000000 2.070830 36 C 11 S -0.000004 -0.001521 -0.001479 -0.000005 -0.052589 37 C 11 X -0.000009 -0.001711 -0.001169 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000167 -0.001015 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000013 0.000000 0.000000 0.000013 0.000000 41 C 12 S -0.001521 -0.000004 -0.000005 -0.001479 0.000000 42 C 12 X -0.001711 -0.000009 -0.000012 -0.001169 0.000000 43 C 12 Y -0.000167 -0.000002 0.000001 -0.001015 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000560 0.000026 -0.000001 -0.006894 46 H 14 S 0.000560 0.000000 -0.000001 0.000026 0.000000 47 C 15 S 0.000000 0.000000 0.000012 0.000000 0.000000 48 C 15 S 0.000000 0.000008 -0.001038 0.000000 -0.003401 49 C 15 X 0.000000 0.000015 -0.000065 0.000000 -0.004520 50 C 15 Y 0.000000 0.000003 -0.001164 0.000000 -0.004664 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000012 0.000000 53 C 16 S 0.000008 0.000000 0.000000 -0.001038 0.000000 54 C 16 X 0.000015 0.000000 0.000000 -0.000065 0.000000 55 C 16 Y 0.000003 0.000000 0.000000 -0.001164 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000005 0.000001 -0.001212 0.000000 0.000163 58 H 18 S 0.000001 0.000005 0.000000 -0.001212 0.000000 59 H 19 S 0.000000 -0.000002 -0.000004 0.000000 0.000176 60 H 20 S -0.000002 0.000000 0.000000 -0.000004 0.000000 36 37 38 39 40 36 C 11 S 0.801407 37 C 11 X 0.000000 0.600588 38 C 11 Y 0.000000 0.000000 0.620578 39 C 11 Z 0.000000 0.000000 0.000000 0.780260 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070830 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052589 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.138166 0.019260 0.242304 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006894 47 C 15 S -0.003381 -0.004338 -0.004961 0.000000 0.000000 48 C 15 S 0.042165 0.055461 0.067561 0.000000 0.000000 49 C 15 X 0.059767 0.005933 0.066288 0.000000 0.000000 50 C 15 Y 0.061321 0.067312 0.011362 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192778 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003401 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004520 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004664 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.009130 -0.001097 -0.016272 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000163 59 H 19 S -0.009346 -0.014226 -0.001218 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000176 41 42 43 44 45 41 C 12 S 0.801407 42 C 12 X 0.000000 0.600588 43 C 12 Y 0.000000 0.000000 0.620578 44 C 12 Z 0.000000 0.000000 0.000000 0.780260 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.601110 46 H 14 S 0.138166 0.019260 0.242304 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000196 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011100 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001006 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016817 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003381 -0.004338 -0.004961 0.000000 0.000000 53 C 16 S 0.042165 0.055461 0.067561 0.000000 0.000000 54 C 16 X 0.059767 0.005933 0.066288 0.000000 0.000000 55 C 16 Y 0.061321 0.067312 0.011362 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192778 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002167 58 H 18 S -0.009130 -0.001097 -0.016272 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004910 60 H 20 S -0.009346 -0.014226 -0.001218 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.601110 47 C 15 S 0.000000 2.070839 48 C 15 S 0.000000 -0.051526 0.778174 49 C 15 X 0.000000 0.000000 0.000000 0.616676 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.620334 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000196 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011100 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001006 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016817 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006810 0.137291 0.018704 0.244060 58 H 18 S 0.002167 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.007218 0.142778 0.249524 0.011370 60 H 20 S -0.004910 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.819132 52 C 16 S 0.000000 2.070839 53 C 16 S 0.000000 -0.051526 0.778174 54 C 16 X 0.000000 0.000000 0.000000 0.616676 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.620334 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006810 0.137291 0.018704 0.244060 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.007218 0.142778 0.249524 0.011370 56 57 58 59 60 56 C 16 Z 0.819132 57 H 17 S 0.000000 0.601067 58 H 18 S 0.000000 0.000000 0.601067 59 H 19 S 0.000000 -0.024636 0.000000 0.590225 60 H 20 S 0.000000 0.000000 -0.024636 0.000000 0.590225 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99270 1.98627 2 C 1 S 1.12697 1.02965 3 C 1 X 0.93277 0.97748 4 C 1 Y 0.95303 1.00568 5 C 1 Z 0.98961 0.98894 6 C 2 S 1.99270 1.98627 7 C 2 S 1.12697 1.02965 8 C 2 X 0.93277 0.97748 9 C 2 Y 0.95303 1.00568 10 C 2 Z 0.98961 0.98894 11 C 3 S 1.99276 1.98678 12 C 3 S 1.13185 1.01918 13 C 3 X 0.95957 1.01358 14 C 3 Y 0.97679 1.01129 15 C 3 Z 1.00480 1.00501 16 C 4 S 1.99276 1.98678 17 C 4 S 1.13185 1.01918 18 C 4 X 0.95957 1.01358 19 C 4 Y 0.97679 1.01129 20 C 4 Z 1.00480 1.00501 21 C 5 S 1.99276 1.98680 22 C 5 S 1.12893 1.01733 23 C 5 X 0.96965 1.01563 24 C 5 Y 0.97062 1.01338 25 C 5 Z 1.00373 1.00404 26 C 6 S 1.99276 1.98680 27 C 6 S 1.12893 1.01733 28 C 6 X 0.96965 1.01563 29 C 6 Y 0.97062 1.01338 30 C 6 Z 1.00373 1.00404 31 H 7 S 0.93688 0.96927 32 H 8 S 0.93688 0.96927 33 H 9 S 0.93621 0.96752 34 H 10 S 0.93621 0.96752 35 C 11 S 1.99290 1.98684 36 C 11 S 1.14168 1.02833 37 C 11 X 0.94325 0.99224 38 C 11 Y 0.98769 1.02424 39 C 11 Z 0.99266 0.99211 40 C 12 S 1.99290 1.98684 41 C 12 S 1.14168 1.02833 42 C 12 X 0.94325 0.99224 43 C 12 Y 0.98769 1.02424 44 C 12 Z 0.99266 0.99211 45 H 13 S 0.93718 0.96940 46 H 14 S 0.93718 0.96940 47 C 15 S 1.99293 1.98721 48 C 15 S 1.14635 1.01879 49 C 15 X 0.99349 1.03045 50 C 15 Y 0.99160 1.03105 51 C 15 Z 1.00921 1.00991 52 C 16 S 1.99293 1.98721 53 C 16 S 1.14635 1.01879 54 C 16 X 0.99349 1.03045 55 C 16 Y 0.99160 1.03105 56 C 16 Z 1.00921 1.00991 57 H 17 S 0.93752 0.96629 58 H 18 S 0.93752 0.96629 59 H 19 S 0.93393 0.96531 60 H 20 S 0.93393 0.96531 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7615147 2 -0.0107121 4.7615147 3 0.5014883 -0.0285838 4.7779032 4 -0.0285838 0.5014883 -0.0112851 4.7779032 5 -0.0302201 0.5037608 0.5166256 -0.0331275 4.7807529 6 0.5037608 -0.0302201 -0.0331275 0.5166256 -0.0122991 7 -0.0258393 0.0014106 0.3961547 0.0000330 -0.0264458 8 0.0014106 -0.0258393 0.0000330 0.3961547 0.0014297 9 0.0014711 -0.0261354 -0.0269715 0.0014543 0.3971828 10 -0.0261354 0.0014711 0.0014543 -0.0269715 0.0000424 11 0.0000164 0.4010250 0.0007946 -0.0266217 -0.0258469 12 0.4010250 0.0000164 -0.0266217 0.0007946 0.0008181 13 -0.0000007 -0.0240988 -0.0000155 -0.0027900 0.0010152 14 -0.0240988 -0.0000007 -0.0027900 -0.0000155 0.0000096 15 -0.0000001 -0.0267913 0.0000316 0.0006722 -0.0058661 16 -0.0267913 -0.0000001 0.0006722 0.0000316 -0.0000078 17 -0.0000007 -0.0046176 -0.0000048 0.0000254 -0.0021810 18 -0.0046176 -0.0000007 0.0000254 -0.0000048 -0.0000010 19 0.0000000 0.0013911 0.0000001 -0.0000155 0.0000426 20 0.0013911 0.0000000 -0.0000155 0.0000001 0.0000001 6 7 8 9 10 6 4.7807529 7 0.0014297 0.5972507 8 -0.0264458 0.0000021 0.5972507 9 0.0000424 -0.0042672 -0.0000368 0.6005792 10 0.3971828 -0.0000368 -0.0042672 0.0000022 0.6005792 11 0.0008181 -0.0000154 -0.0033860 -0.0036493 -0.0000156 12 -0.0258469 -0.0033860 -0.0000154 -0.0000156 -0.0036493 13 0.0000096 0.0000003 0.0005597 0.0000261 -0.0000008 14 0.0010152 0.0005597 0.0000003 -0.0000008 0.0000261 15 -0.0000078 0.0000004 0.0000261 -0.0022557 0.0000001 16 -0.0058661 0.0000261 0.0000004 0.0000001 -0.0022557 17 -0.0000010 0.0000051 0.0000011 -0.0012116 0.0000000 18 -0.0021810 0.0000011 0.0000051 0.0000000 -0.0012116 19 0.0000001 0.0000000 -0.0000017 -0.0000037 0.0000000 20 0.0000426 -0.0000017 0.0000000 0.0000000 -0.0000037 11 12 13 14 15 11 4.7684856 12 0.0000001 4.7684856 13 0.3928348 0.0000000 0.6011105 14 0.0000000 0.3928348 0.0000000 0.6011105 15 0.6046842 0.0000000 -0.0287278 0.0000000 4.8021047 16 0.0000000 0.6046842 0.0000000 -0.0287278 0.0000000 17 -0.0263360 0.0000000 0.0021665 0.0000000 0.3932451 18 0.0000000 -0.0263360 0.0000000 0.0021665 0.0000000 19 -0.0246131 0.0000000 -0.0049104 0.0000000 0.3964538 20 0.0000000 -0.0246131 0.0000000 -0.0049104 0.0000000 16 17 18 19 20 16 4.8021047 17 0.0000000 0.6010673 18 0.3932451 0.0000000 0.6010673 19 0.0000000 -0.0246355 0.0000000 0.5902252 20 0.3964538 0.0000000 -0.0246355 0.0000000 0.5902252 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.995078 5.988025 1 C 5.995078 0.004922 5.988025 0.011975 2 C 5.995078 5.988025 2 C 5.995078 0.004922 5.988025 0.011975 3 C 6.065768 6.035835 3 C 6.065768 -0.065768 6.035835 -0.035835 4 C 6.065768 6.035835 4 C 6.065768 -0.065768 6.035835 -0.035835 5 C 6.065685 6.037175 5 C 6.065685 -0.065685 6.037175 -0.037175 6 C 6.065685 6.037175 6 C 6.065685 -0.065685 6.037175 -0.037175 7 H 0.936881 0.969275 7 H 0.936881 0.063119 0.969275 0.030725 8 H 0.936881 0.969275 8 H 0.936881 0.063119 0.969275 0.030725 9 H 0.936210 0.967523 9 H 0.936210 0.063790 0.967523 0.032477 10 H 0.936210 0.967523 10 H 0.936210 0.063790 0.967523 0.032477 11 C 6.058175 6.023761 11 C 6.058175 -0.058175 6.023761 -0.023761 12 C 6.058175 6.023761 12 C 6.058175 -0.058175 6.023761 -0.023761 13 H 0.937179 0.969400 13 H 0.937179 0.062821 0.969400 0.030600 14 H 0.937179 0.969400 14 H 0.937179 0.062821 0.969400 0.030600 15 C 6.133569 6.077406 15 C 6.133569 -0.133569 6.077406 -0.077406 16 C 6.133569 6.077406 16 C 6.133569 -0.133569 6.077406 -0.077406 17 H 0.937522 0.966288 17 H 0.937522 0.062478 0.966288 0.033712 18 H 0.937522 0.966288 18 H 0.937522 0.062478 0.966288 0.033712 19 H 0.933933 0.965313 19 H 0.933933 0.066067 0.965313 0.034687 20 H 0.933933 0.965313 20 H 0.933933 0.066067 0.965313 0.034687 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.820 0.108 1 3 1.399 1.390 1 6 1.396 1.394 1 12 1.509 1.028 2 4 1.399 1.390 2 5 1.396 1.394 2 11 1.509 1.028 3 4 2.777 0.105 3 5 1.379 1.458 3 7 1.075 0.971 4 6 1.379 1.458 4 8 1.075 0.971 5 6 2.750 0.105 5 9 1.074 0.967 6 10 1.074 0.967 11 13 1.081 0.969 11 15 1.313 1.948 12 14 1.081 0.969 12 16 1.313 1.948 15 17 1.082 0.972 15 19 1.069 0.976 16 18 1.082 0.972 16 20 1.069 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.979 0.000 2 C 3.979 3.979 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.980 3.980 0.000 6 C 3.980 3.980 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.975 3.975 0.000 12 C 3.975 3.975 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.976 3.976 0.000 16 C 3.976 3.976 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 40.5 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 49.1 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 82.52% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 40.5 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 49.1 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.52% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.63 , TOTAL = 41.1 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 49.8 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 97.06%, TOTAL = 82.71% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22161 BLOCKS, COMPUTED 32149 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.65 , TOTAL = 43.8 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 2.73 , TOTAL = 52.5 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 97.21%, TOTAL = 83.47% NSERCH= 7 ENERGY= -379.7737447 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0052134 -0.0039758 0.0000000 2 C 6.0 -0.0052134 0.0039758 0.0000000 3 C 6.0 0.0050861 0.0121225 0.0000000 4 C 6.0 -0.0050861 -0.0121225 0.0000000 5 C 6.0 0.0012507 0.0038341 0.0000000 6 C 6.0 -0.0012507 -0.0038341 0.0000000 7 H 1.0 0.0029700 -0.0062335 0.0000000 8 H 1.0 -0.0029700 0.0062335 0.0000000 9 H 1.0 -0.0012835 -0.0053209 0.0000000 10 H 1.0 0.0012835 0.0053209 0.0000000 11 C 6.0 0.0088218 -0.0072686 0.0000000 12 C 6.0 -0.0088218 0.0072686 0.0000000 13 H 1.0 0.0016796 0.0034979 0.0000000 14 H 1.0 -0.0016796 -0.0034979 0.0000000 15 C 6.0 0.0102270 -0.0046282 0.0000000 16 C 6.0 -0.0102270 0.0046282 0.0000000 17 H 1.0 -0.0052885 0.0024407 0.0000000 18 H 1.0 0.0052885 -0.0024407 0.0000000 19 H 1.0 -0.0109222 0.0040672 0.0000000 20 H 1.0 0.0109222 -0.0040672 0.0000000 MAXIMUM GRADIENT = 0.0121225 RMS GRADIENT = 0.0050040 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000178054 PREDICTED ENERGY CHANGE WAS -0.0007616517 RATIO= 0.023 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.055477 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02639596 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3838622247 -0.2782439453 0.0000000000 C 6.0 0.4470452688 -1.3090893444 0.0000000000 C 6.0 -0.9032591834 -1.0333392198 0.0000000000 H 1.0 0.7742812946 -2.3415510742 0.0000000000 H 1.0 -1.6042699643 -1.8510551143 0.0000000000 C 6.0 -2.8610992226 0.5539335593 0.0000000000 H 1.0 -3.1556146251 1.5994907270 0.0000000000 C 6.0 -3.7760283708 -0.3884665189 0.0000000000 H 1.0 -3.5089065326 -1.4303440610 0.0000000000 H 1.0 -4.8331534313 -0.1767068077 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3838622247 0.2782439453 0.0000000000 C 6.0 1.3838622247 -0.2782439453 0.0000000000 C 6.0 -0.4470452688 1.3090893444 0.0000000000 C 6.0 0.4470452688 -1.3090893444 0.0000000000 C 6.0 0.9032591834 1.0333392198 0.0000000000 C 6.0 -0.9032591834 -1.0333392198 0.0000000000 H 1.0 -0.7742812946 2.3415510742 0.0000000000 H 1.0 0.7742812946 -2.3415510742 0.0000000000 H 1.0 1.6042699643 1.8510551143 0.0000000000 H 1.0 -1.6042699643 -1.8510551143 0.0000000000 C 6.0 2.8610992226 -0.5539335593 0.0000000000 C 6.0 -2.8610992226 0.5539335593 0.0000000000 H 1.0 3.1556146251 -1.5994907270 0.0000000000 H 1.0 -3.1556146251 1.5994907270 0.0000000000 C 6.0 3.7760283708 0.3884665189 0.0000000000 C 6.0 -3.7760283708 -0.3884665189 0.0000000000 H 1.0 3.5089065326 1.4303440610 0.0000000000 H 1.0 -3.5089065326 -1.4303440610 0.0000000000 H 1.0 4.8331534313 0.1767068077 0.0000000000 H 1.0 -4.8331534313 -0.1767068077 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8231148 * 1.3929351 * 2.4231899 * 2 C 2.8231148 * 0.0000000 2.4231899 * 1.3929351 * 3 C 1.3929351 * 2.4231899 * 0.0000000 2.7666329 * 4 C 2.4231899 * 1.3929351 * 2.7666329 * 0.0000000 5 C 2.4085459 * 1.3968642 * 1.3781728 * 2.3864414 * 6 C 1.3968642 * 2.4085459 * 2.3864414 * 1.3781728 * 7 H 2.1514705 * 3.3942465 1.0830792 * 3.8495213 8 H 3.3942465 2.1514705 * 3.8495213 1.0830792 * 9 H 3.3767838 2.1406761 * 2.1217024 * 3.3653651 10 H 2.1406761 * 3.3767838 3.3653651 2.1217024 * 11 C 4.3257620 1.5027421 * 3.7966662 2.5294104 * 12 C 1.5027421 * 4.3257620 2.5294104 * 3.7966662 13 H 4.9125083 2.2101583 * 4.6302264 2.7240927 * 14 H 2.2101583 * 4.9125083 2.7240927 * 4.6302264 15 C 5.1610677 2.4833368 * 4.3222560 3.7368201 16 C 2.4833368 * 5.1610677 3.7368201 4.3222560 17 H 5.0265814 2.7267355 * 3.9578097 4.1084656 18 H 2.7267355 * 5.0265814 4.1084656 3.9578097 19 H 6.2178448 3.4791651 5.4002582 4.6309324 20 H 3.4791651 6.2178448 4.6309324 5.4002582 C C H H 1 C 2.4085459 * 1.3968642 * 2.1514705 * 3.3942465 2 C 1.3968642 * 2.4085459 * 3.3942465 2.1514705 * 3 C 1.3781728 * 2.3864414 * 1.0830792 * 3.8495213 4 C 2.3864414 * 1.3781728 * 3.8495213 1.0830792 * 5 C 0.0000000 2.7449350 * 2.1273364 * 3.3773540 6 C 2.7449350 * 0.0000000 3.3773540 2.1273364 * 7 H 2.1273364 * 3.3773540 0.0000000 4.9324935 8 H 3.3773540 2.1273364 * 4.9324935 0.0000000 9 H 1.0770680 * 3.8219672 2.4285989 * 4.2739710 10 H 3.8219672 1.0770680 * 4.2739710 2.4285989 * 11 C 2.5204310 * 3.7947627 4.6475609 2.7477965 * 12 C 3.7947627 2.5204310 * 2.7477965 * 4.6475609 13 H 3.4648086 4.0981684 5.5655990 2.4942738 * 14 H 4.0981684 3.4648086 2.4942738 * 5.5655990 15 C 2.9442594 * 4.8905279 4.9517530 4.0575216 16 C 4.8905279 2.9442594 * 4.0575216 4.9517530 17 H 2.6357183 * 5.0534089 4.3790406 4.6589020 18 H 5.0534089 2.6357183 * 4.6589020 4.3790406 19 H 4.0221745 5.8626480 6.0108132 4.7766166 20 H 5.8626480 4.0221745 4.7766166 6.0108132 H H C C 1 C 3.3767838 2.1406761 * 4.3257620 1.5027421 * 2 C 2.1406761 * 3.3767838 1.5027421 * 4.3257620 3 C 2.1217024 * 3.3653651 3.7966662 2.5294104 * 4 C 3.3653651 2.1217024 * 2.5294104 * 3.7966662 5 C 1.0770680 * 3.8219672 2.5204310 * 3.7947627 6 C 3.8219672 1.0770680 * 3.7947627 2.5204310 * 7 H 2.4285989 * 4.2739710 4.6475609 2.7477965 * 8 H 4.2739710 2.4285989 * 2.7477965 * 4.6475609 9 H 0.0000000 4.8990151 2.7135936 * 4.6499512 10 H 4.8990151 0.0000000 4.6499512 2.7135936 * 11 C 2.7135936 * 4.6499512 0.0000000 5.8284582 12 C 4.6499512 2.7135936 * 5.8284582 0.0000000 13 H 3.7832442 4.7665277 1.0862454 * 6.3904680 14 H 4.7665277 3.7832442 6.3904680 1.0862454 * 15 C 2.6183392 * 5.8277841 1.3134737 * 6.6391899 16 C 5.8277841 2.6183392 * 6.6391899 1.3134737 * 17 H 1.9505482 * 6.0755374 2.0873457 * 6.4300131 18 H 6.0755374 1.9505482 * 6.4300131 2.0873457 * 19 H 3.6371872 6.7492398 2.1030533 * 7.7034943 20 H 6.7492398 3.6371872 7.7034943 2.1030533 * H H C C 1 C 4.9125083 2.2101583 * 5.1610677 2.4833368 * 2 C 2.2101583 * 4.9125083 2.4833368 * 5.1610677 3 C 4.6302264 2.7240927 * 4.3222560 3.7368201 4 C 2.7240927 * 4.6302264 3.7368201 4.3222560 5 C 3.4648086 4.0981684 2.9442594 * 4.8905279 6 C 4.0981684 3.4648086 4.8905279 2.9442594 * 7 H 5.5655990 2.4942738 * 4.9517530 4.0575216 8 H 2.4942738 * 5.5655990 4.0575216 4.9517530 9 H 3.7832442 4.7665277 2.6183392 * 5.8277841 10 H 4.7665277 3.7832442 5.8277841 2.6183392 * 11 C 1.0862454 * 6.3904680 1.3134737 * 6.6391899 12 C 6.3904680 1.0862454 * 6.6391899 1.3134737 * 13 H 0.0000000 7.0756694 2.0825194 * 7.0366366 14 H 7.0756694 0.0000000 7.0366366 2.0825194 * 15 C 2.0825194 * 7.0366366 0.0000000 7.5919158 16 C 7.0366366 2.0825194 * 7.5919158 0.0000000 17 H 3.0503629 6.6666673 1.0755756 * 7.5085517 18 H 6.6666673 3.0503629 7.5085517 1.0755756 * 19 H 2.4431566 * 8.1144765 1.0781260 * 8.6277130 20 H 8.1144765 2.4431566 * 8.6277130 1.0781260 * H H H H 1 C 5.0265814 2.7267355 * 6.2178448 3.4791651 2 C 2.7267355 * 5.0265814 3.4791651 6.2178448 3 C 3.9578097 4.1084656 5.4002582 4.6309324 4 C 4.1084656 3.9578097 4.6309324 5.4002582 5 C 2.6357183 * 5.0534089 4.0221745 5.8626480 6 C 5.0534089 2.6357183 * 5.8626480 4.0221745 7 H 4.3790406 4.6589020 6.0108132 4.7766166 8 H 4.6589020 4.3790406 4.7766166 6.0108132 9 H 1.9505482 * 6.0755374 3.6371872 6.7492398 10 H 6.0755374 1.9505482 * 6.7492398 3.6371872 11 C 2.0873457 * 6.4300131 2.1030533 * 7.7034943 12 C 6.4300131 2.0873457 * 7.7034943 2.1030533 * 13 H 3.0503629 6.6666673 2.4431566 * 8.1144765 14 H 6.6666673 3.0503629 8.1144765 2.4431566 * 15 C 1.0755756 * 7.5085517 1.0781260 * 8.6277130 16 C 7.5085517 1.0755756 * 8.6277130 1.0781260 * 17 H 0.0000000 7.5784719 1.8235230 * 8.4954445 18 H 7.5784719 0.0000000 8.4954445 1.8235230 * 19 H 1.8235230 * 8.4954445 0.0000000 9.6727654 20 H 8.4954445 1.8235230 * 9.6727654 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000367 0.000965 -0.000194 0.000000 7 C 2 S 0.000367 0.024366 0.038653 -0.007772 0.000000 8 C 2 X -0.000965 -0.038653 -0.056663 0.013272 0.000000 9 C 2 Y 0.000194 0.007772 0.013272 0.006678 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009347 11 C 3 S 0.000001 0.038151 0.042538 0.046807 0.000000 12 C 3 S 0.038151 0.368190 0.262595 0.288952 0.000000 13 C 3 X -0.042538 -0.262595 -0.030261 -0.270726 0.000000 14 C 3 Y -0.046807 -0.288952 -0.270726 -0.082128 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.215771 16 C 4 S 0.000000 0.001796 0.003133 -0.002716 0.000000 17 C 4 S 0.001796 0.060373 0.067224 -0.058281 0.000000 18 C 4 X -0.003133 -0.067224 -0.057362 0.071615 0.000000 19 C 4 Y 0.002716 0.058281 0.071615 -0.036846 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025242 21 C 5 S 0.000000 0.001895 0.004130 0.001363 0.000000 22 C 5 S 0.001895 0.062279 0.086834 0.028668 0.000000 23 C 5 X -0.004130 -0.086834 -0.107627 -0.044160 0.000000 24 C 5 Y -0.001363 -0.028668 -0.044160 0.011550 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.026130 26 C 6 S 0.000001 0.037794 0.021558 -0.058834 0.000000 27 C 6 S 0.037794 0.366216 0.133848 -0.365277 0.000000 28 C 6 X -0.021558 -0.133848 0.150048 0.175184 0.000000 29 C 6 Y 0.058834 0.365277 0.175184 -0.263843 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214241 31 H 7 S 0.005481 0.098056 0.035805 0.121194 0.000000 32 H 8 S 0.000099 0.006756 0.007099 -0.008617 0.000000 33 H 9 S 0.000106 0.007054 0.010285 0.005414 0.000000 34 H 10 S 0.005633 0.100001 -0.013236 -0.127867 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000298 0.000642 -0.000126 0.000000 37 C 11 X 0.000000 -0.000642 -0.001308 0.000275 0.000000 38 C 11 Y 0.000000 0.000126 0.000275 0.000042 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000096 40 C 12 S 0.000000 0.029193 -0.047893 0.008938 0.000000 41 C 12 S 0.029193 0.315356 -0.344236 0.064243 0.000000 42 C 12 X 0.047893 0.344236 -0.302610 0.089374 0.000000 43 C 12 Y -0.008938 -0.064243 0.089374 0.159605 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.176285 45 H 13 S 0.000000 0.000080 0.000159 -0.000066 0.000000 46 H 14 S 0.004716 0.088027 -0.092207 0.068761 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000013 0.000033 0.000001 0.000000 49 C 15 X 0.000000 -0.000033 -0.000080 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001436 -0.003272 -0.000912 0.000000 53 C 16 S 0.001436 0.053051 -0.076436 -0.021303 0.000000 54 C 16 X 0.003272 0.076436 -0.099136 -0.033725 0.000000 55 C 16 Y 0.000912 0.021303 -0.033725 0.012471 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.021871 57 H 17 S 0.000000 0.000054 0.000116 0.000027 0.000000 58 H 18 S 0.001066 0.031457 -0.035843 -0.028819 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000071 0.005461 -0.009079 -0.001198 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001796 -0.003133 0.002716 0.000000 12 C 3 S 0.001796 0.060373 -0.067224 0.058281 0.000000 13 C 3 X 0.003133 0.067224 -0.057362 0.071615 0.000000 14 C 3 Y -0.002716 -0.058281 0.071615 -0.036846 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025242 16 C 4 S 0.000001 0.038151 -0.042538 -0.046807 0.000000 17 C 4 S 0.038151 0.368190 -0.262595 -0.288952 0.000000 18 C 4 X 0.042538 0.262595 -0.030261 -0.270726 0.000000 19 C 4 Y 0.046807 0.288952 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 43.9 SECONDS ( 0.7 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 52.6 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 83.51% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3977 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 270 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 270 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1555 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1555 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1555 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1318 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4224 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4224 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4578 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4578 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4578 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3417 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2727 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2727 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3930 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3930 SCHWARZ INEQUALITY TEST SKIPPED 21395 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355604 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.32 , TOTAL = 45.3 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 1.50 , TOTAL = 54.1 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 88.13%, TOTAL = 83.64% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.7696972715 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 5.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.774602207 -379.774602207 0.002572969 0.001169733 2 1 0 -379.774654535 -0.000052327 0.001181169 0.000309048 3 2 0 -379.774658603 -0.000004068 0.000227096 0.000104450 4 3 0 -379.774658794 -0.000000192 0.000060716 0.000024723 5 4 0 -379.774658805 -0.000000010 0.000011812 0.000006087 6 5 0 -379.774658805 -0.000000001 0.000003603 0.000001692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7746588053 AFTER 6 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0402 -11.0402 -11.0328 -11.0328 -11.0285 BU AG BU AG BU 1 C 1 S 0.701326 0.701405 -0.012423 0.012913 -0.008181 2 C 1 S 0.025708 0.025633 0.003697 -0.003649 -0.004968 3 C 1 X 0.000897 0.000674 -0.002954 0.002938 -0.002037 4 C 1 Y -0.000179 -0.000145 0.000431 -0.000426 -0.002559 5 C 1 Z 0.000000 0.000000 0.000000 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0.052084 0.116021 -0.062798 -0.062951 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.63 , TOTAL = 45.9 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.74 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 85.26%, TOTAL = 83.66% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1415.4444637847 TWO ELECTRON ENERGY = 581.9001077079 NUCLEAR REPULSION ENERGY = 453.7696972715 ------------------ TOTAL ENERGY = -379.7746588053 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.9001077079 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1792.2832438990 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.7696972715 ------------------ TOTAL POTENTIAL ENERGY = -756.6134389196 TOTAL KINETIC ENERGY = 376.8387801143 VIRIAL RATIO (V/T) = 2.0077908083 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6442581985 BARE H ENERGY= -1415.4444637847 ELECTRONIC ENERGY = -833.5443609916 KINETIC ENERGY= 376.8387801143 N-N REPULSION= 453.7696972715 TOTAL ENERGY= -379.7746637201 SIGMA PART(1+2)= -750.6133336731 (K,V1,2)= 364.3444604644 -1617.3460067368 502.3882125994 PI PART(1+2)= -82.9310273186 (K,V1,2)= 12.4943196499 -174.9372371622 79.5118901937 SIGMA SKELETON, ERROR= -296.8436364015 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001054 1.001227 -0.000126 -0.000099 -0.000439 2 1.001054 1.001227 -0.000126 -0.000099 -0.000439 3 -0.000444 -0.000542 0.000004 0.000019 0.988602 4 -0.000444 -0.000542 0.000004 0.000019 0.988602 5 -0.000487 -0.000577 0.000004 0.000014 0.012320 6 -0.000487 -0.000577 0.000004 0.000014 0.012320 7 0.000000 -0.000001 0.000000 0.000000 -0.000479 8 0.000000 -0.000001 0.000000 0.000000 -0.000479 9 0.000001 0.000000 0.000000 0.000000 -0.000009 10 0.000001 0.000000 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0.000000 0.000000 10 -0.000007 -0.000486 -0.000500 0.000000 0.000000 11 0.000025 0.000008 0.000014 0.000123 0.000123 12 0.000025 0.000008 0.000014 0.000123 0.000123 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000007 0.000006 1.000859 1.000858 16 0.000000 0.000007 0.000006 1.000859 1.000858 17 0.000000 0.000000 0.000000 -0.000500 -0.000500 18 0.000000 0.000000 0.000000 -0.000500 -0.000500 19 0.000000 0.000000 0.000000 -0.000492 -0.000492 20 0.000000 0.000000 0.000000 -0.000492 -0.000492 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.313625 0.250811 0.057093 0.104874 0.246582 2 0.313625 0.250811 0.057093 0.104874 0.246582 3 0.275133 0.055563 0.056534 0.427812 0.093921 4 0.275133 0.055563 0.056534 0.427812 0.093921 5 0.278124 0.077140 0.047984 0.340126 0.163514 6 0.278124 0.077140 0.047984 0.340126 0.163514 7 0.016726 0.004001 0.003575 0.064633 0.005157 8 0.016726 0.004001 0.003575 0.064633 0.005157 9 0.018281 0.008850 0.000848 0.050295 0.018744 10 0.018281 0.008850 0.000848 0.050295 0.018744 11 0.068190 0.326494 0.359035 0.005324 0.145523 12 0.068190 0.326494 0.359035 0.005324 0.145523 13 0.004980 0.031982 0.037973 0.000675 0.008675 14 0.004980 0.031982 0.037973 0.000675 0.008675 15 0.021647 0.207075 0.359360 0.004216 0.244529 16 0.021647 0.207075 0.359360 0.004216 0.244529 17 0.002280 0.021942 0.039283 0.001635 0.029779 18 0.002280 0.021942 0.039283 0.001635 0.029779 19 0.001013 0.016143 0.038314 0.000410 0.043578 20 0.001013 0.016143 0.038314 0.000410 0.043578 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.199167 0.229053 0.078329 0.122453 0.094239 2 0.199167 0.229053 0.078329 0.122453 0.094239 3 0.135343 0.268248 0.037658 0.165963 0.153275 4 0.135343 0.268248 0.037658 0.165963 0.153275 5 0.162252 0.231730 0.040629 0.213160 0.101583 6 0.162252 0.231730 0.040629 0.213160 0.101583 7 0.001249 0.125209 0.008165 0.041743 0.070491 8 0.001249 0.125209 0.008165 0.041743 0.070491 9 0.063537 0.031530 0.014393 0.104418 0.032672 10 0.063537 0.031530 0.014393 0.104418 0.032672 11 0.167322 0.039063 0.260009 0.092305 0.191954 12 0.167322 0.039063 0.260009 0.092305 0.191954 13 0.033512 0.004657 0.127374 0.056228 0.078834 14 0.033512 0.004657 0.127374 0.056228 0.078834 15 0.141321 0.045346 0.245954 0.120680 0.166142 16 0.141321 0.045346 0.245954 0.120680 0.166142 17 0.053303 0.001540 0.117502 0.037160 0.108400 18 0.053303 0.001540 0.117502 0.037160 0.108400 19 0.042995 0.023624 0.069986 0.045891 0.002411 20 0.042995 0.023624 0.069986 0.045891 0.002411 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.127516 0.094200 0.229680 0.008763 0.035385 2 0.127516 0.094200 0.229680 0.008763 0.035385 3 0.126998 0.217619 0.058142 0.024750 0.339989 4 0.126998 0.217619 0.058142 0.024750 0.339989 5 0.092687 0.195776 0.188973 0.064499 0.254848 6 0.092687 0.195776 0.188973 0.064499 0.254848 7 0.016909 0.191125 0.003387 0.000117 0.170256 8 0.016909 0.191125 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0.000000 47 C 15 S 0.000000 0.000000 0.000011 0.000000 0.000000 48 C 15 S 0.000000 0.000008 -0.001018 0.000000 -0.003403 49 C 15 X 0.000000 0.000015 -0.000041 0.000000 -0.004538 50 C 15 Y 0.000000 0.000003 -0.001141 0.000000 -0.004643 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000011 0.000000 53 C 16 S 0.000008 0.000000 0.000000 -0.001018 0.000000 54 C 16 X 0.000015 0.000000 0.000000 -0.000041 0.000000 55 C 16 Y 0.000003 0.000000 0.000000 -0.001141 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000005 0.000001 -0.001209 0.000000 0.000164 58 H 18 S 0.000001 0.000005 0.000000 -0.001209 0.000000 59 H 19 S 0.000000 -0.000002 -0.000003 0.000000 0.000174 60 H 20 S -0.000002 0.000000 0.000000 -0.000003 0.000000 36 37 38 39 40 36 C 11 S 0.800669 37 C 11 X 0.000000 0.599808 38 C 11 Y 0.000000 0.000000 0.620712 39 C 11 Z 0.000000 0.000000 0.000000 0.780174 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070797 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052553 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.137578 0.019034 0.242097 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006778 47 C 15 S -0.003383 -0.004350 -0.004930 0.000000 0.000000 48 C 15 S 0.042384 0.055577 0.067262 0.000000 0.000000 49 C 15 X 0.060289 0.006200 0.066457 0.000000 0.000000 50 C 15 Y 0.061076 0.066923 0.011060 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192503 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003403 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004538 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004643 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.009062 -0.001138 -0.016236 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000164 59 H 19 S -0.009382 -0.014122 -0.001187 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000174 41 42 43 44 45 41 C 12 S 0.800669 42 C 12 X 0.000000 0.599808 43 C 12 Y 0.000000 0.000000 0.620712 44 C 12 Z 0.000000 0.000000 0.000000 0.780174 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.602939 46 H 14 S 0.137578 0.019034 0.242097 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000192 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011019 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001002 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016571 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003383 -0.004350 -0.004930 0.000000 0.000000 53 C 16 S 0.042384 0.055577 0.067262 0.000000 0.000000 54 C 16 X 0.060289 0.006200 0.066457 0.000000 0.000000 55 C 16 Y 0.061076 0.066923 0.011060 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192503 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002151 58 H 18 S -0.009062 -0.001138 -0.016236 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004920 60 H 20 S -0.009382 -0.014122 -0.001187 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.602939 47 C 15 S 0.000000 2.070800 48 C 15 S 0.000000 -0.051554 0.778813 49 C 15 X 0.000000 0.000000 0.000000 0.616501 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.619479 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000192 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011019 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001002 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016571 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006970 0.138217 0.017756 0.245407 58 H 18 S 0.002151 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.007003 0.141564 0.248079 0.012054 60 H 20 S -0.004920 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.819367 52 C 16 S 0.000000 2.070800 53 C 16 S 0.000000 -0.051554 0.778813 54 C 16 X 0.000000 0.000000 0.000000 0.616501 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.619479 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006970 0.138217 0.017756 0.245407 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.007003 0.141564 0.248079 0.012054 56 57 58 59 60 56 C 16 Z 0.819367 57 H 17 S 0.000000 0.598615 58 H 18 S 0.000000 0.000000 0.598615 59 H 19 S 0.000000 -0.024636 0.000000 0.593182 60 H 20 S 0.000000 0.000000 -0.024636 0.000000 0.593182 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99269 1.98630 2 C 1 S 1.12429 1.02661 3 C 1 X 0.93503 0.97993 4 C 1 Y 0.95417 1.00683 5 C 1 Z 0.99034 0.98955 6 C 2 S 1.99269 1.98630 7 C 2 S 1.12429 1.02661 8 C 2 X 0.93503 0.97993 9 C 2 Y 0.95417 1.00683 10 C 2 Z 0.99034 0.98955 11 C 3 S 1.99277 1.98679 12 C 3 S 1.13112 1.01887 13 C 3 X 0.95996 1.01417 14 C 3 Y 0.97589 1.01035 15 C 3 Z 1.00481 1.00503 16 C 4 S 1.99277 1.98679 17 C 4 S 1.13112 1.01887 18 C 4 X 0.95996 1.01417 19 C 4 Y 0.97589 1.01035 20 C 4 Z 1.00481 1.00503 21 C 5 S 1.99276 1.98679 22 C 5 S 1.12965 1.01825 23 C 5 X 0.96913 1.01535 24 C 5 Y 0.96983 1.01239 25 C 5 Z 1.00299 1.00339 26 C 6 S 1.99276 1.98679 27 C 6 S 1.12965 1.01825 28 C 6 X 0.96913 1.01535 29 C 6 Y 0.96983 1.01239 30 C 6 Z 1.00299 1.00339 31 H 7 S 0.93842 0.97018 32 H 8 S 0.93842 0.97018 33 H 9 S 0.93675 0.96792 34 H 10 S 0.93675 0.96792 35 C 11 S 1.99289 1.98683 36 C 11 S 1.14103 1.02798 37 C 11 X 0.94324 0.99262 38 C 11 Y 0.98701 1.02325 39 C 11 Z 0.99274 0.99218 40 C 12 S 1.99289 1.98683 41 C 12 S 1.14103 1.02798 42 C 12 X 0.94324 0.99262 43 C 12 Y 0.98701 1.02325 44 C 12 Z 0.99274 0.99218 45 H 13 S 0.93794 0.96980 46 H 14 S 0.93794 0.96980 47 C 15 S 1.99293 1.98719 48 C 15 S 1.14686 1.01945 49 C 15 X 0.99179 1.02875 50 C 15 Y 0.99215 1.03161 51 C 15 Z 1.00913 1.00985 52 C 16 S 1.99293 1.98719 53 C 16 S 1.14686 1.01945 54 C 16 X 0.99179 1.02875 55 C 16 Y 0.99215 1.03161 56 C 16 Z 1.00913 1.00985 57 H 17 S 0.93652 0.96586 58 H 18 S 0.93652 0.96586 59 H 19 S 0.93521 0.96590 60 H 20 S 0.93521 0.96590 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7602925 2 -0.0105514 4.7602925 3 0.5036262 -0.0286573 4.7770086 4 -0.0286573 0.5036262 -0.0115765 4.7770086 5 -0.0302065 0.5027686 0.5170018 -0.0337375 4.7815871 6 0.5027686 -0.0302065 -0.0337375 0.5170018 -0.0126203 7 -0.0258023 0.0014094 0.3945970 0.0000341 -0.0266107 8 0.0014094 -0.0258023 0.0000341 0.3945970 0.0014489 9 0.0014681 -0.0260313 -0.0269019 0.0014660 0.3967369 10 -0.0260313 0.0014681 0.0014660 -0.0269019 0.0000455 11 0.0000156 0.4026874 0.0008044 -0.0269319 -0.0260715 12 0.4026874 0.0000156 -0.0269319 0.0008044 0.0008348 13 -0.0000007 -0.0245023 -0.0000160 -0.0029064 0.0010379 14 -0.0245023 -0.0000007 -0.0029064 -0.0000160 0.0000099 15 -0.0000001 -0.0268877 0.0000312 0.0006867 -0.0058434 16 -0.0268877 -0.0000001 0.0006867 0.0000312 -0.0000080 17 -0.0000007 -0.0045054 -0.0000045 0.0000239 -0.0020592 18 -0.0045054 -0.0000007 0.0000239 -0.0000045 -0.0000010 19 0.0000000 0.0013844 0.0000001 -0.0000155 0.0000413 20 0.0013844 0.0000000 -0.0000155 0.0000001 0.0000001 6 7 8 9 10 6 4.7815871 7 0.0014489 0.6005596 8 -0.0266107 0.0000021 0.6005596 9 0.0000455 -0.0043344 -0.0000370 0.6013570 10 0.3967369 -0.0000370 -0.0043344 0.0000021 0.6013570 11 0.0008348 -0.0000156 -0.0034522 -0.0036312 -0.0000157 12 -0.0260715 -0.0034522 -0.0000156 -0.0000157 -0.0036312 13 0.0000099 0.0000004 0.0005909 0.0000255 -0.0000009 14 0.0010379 0.0005909 0.0000004 -0.0000009 0.0000255 15 -0.0000080 0.0000004 0.0000264 -0.0021883 0.0000001 16 -0.0058434 0.0000264 0.0000004 0.0000001 -0.0021883 17 -0.0000010 0.0000049 0.0000011 -0.0012087 0.0000000 18 -0.0020592 0.0000011 0.0000049 0.0000000 -0.0012087 19 0.0000001 0.0000000 -0.0000017 -0.0000034 0.0000000 20 0.0000413 -0.0000017 0.0000000 0.0000000 -0.0000034 11 12 13 14 15 11 4.7670537 12 0.0000001 4.7670537 13 0.3919313 0.0000000 0.6029394 14 0.0000000 0.3919313 0.0000000 0.6029394 15 0.6044839 0.0000000 -0.0284004 0.0000000 4.8018525 16 0.0000000 0.6044839 0.0000000 -0.0284004 0.0000000 17 -0.0262716 0.0000000 0.0021507 0.0000000 0.3944107 18 0.0000000 -0.0262716 0.0000000 0.0021507 0.0000000 19 -0.0245161 0.0000000 -0.0049197 0.0000000 0.3946953 20 0.0000000 -0.0245161 0.0000000 -0.0049197 0.0000000 16 17 18 19 20 16 4.8018525 17 0.0000000 0.5986155 18 0.3944107 0.0000000 0.5986155 19 0.0000000 -0.0246356 0.0000000 0.5931824 20 0.3946953 0.0000000 -0.0246356 0.0000000 0.5931824 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.996507 5.989218 1 C 5.996507 0.003493 5.989218 0.010782 2 C 5.996507 5.989218 2 C 5.996507 0.003493 5.989218 0.010782 3 C 6.064533 6.035210 3 C 6.064533 -0.064533 6.035210 -0.035210 4 C 6.064533 6.035210 4 C 6.064533 -0.064533 6.035210 -0.035210 5 C 6.064355 6.036166 5 C 6.064355 -0.064355 6.036166 -0.036166 6 C 6.064355 6.036166 6 C 6.064355 -0.064355 6.036166 -0.036166 7 H 0.938421 0.970185 7 H 0.938421 0.061579 0.970185 0.029815 8 H 0.938421 0.970185 8 H 0.938421 0.061579 0.970185 0.029815 9 H 0.936749 0.967921 9 H 0.936749 0.063251 0.967921 0.032079 10 H 0.936749 0.967921 10 H 0.936749 0.063251 0.967921 0.032079 11 C 6.056905 6.022867 11 C 6.056905 -0.056905 6.022867 -0.022867 12 C 6.056905 6.022867 12 C 6.056905 -0.056905 6.022867 -0.022867 13 H 0.937940 0.969805 13 H 0.937940 0.062060 0.969805 0.030195 14 H 0.937940 0.969805 14 H 0.937940 0.062060 0.969805 0.030195 15 C 6.132859 6.076866 15 C 6.132859 -0.132859 6.076866 -0.076866 16 C 6.132859 6.076866 16 C 6.132859 -0.132859 6.076866 -0.076866 17 H 0.936520 0.965859 17 H 0.936520 0.063480 0.965859 0.034141 18 H 0.936520 0.965859 18 H 0.936520 0.063480 0.965859 0.034141 19 H 0.935212 0.965903 19 H 0.935212 0.064788 0.965903 0.034097 20 H 0.935212 0.965903 20 H 0.935212 0.064788 0.965903 0.034097 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.108 1 3 1.393 1.393 1 6 1.397 1.391 1 12 1.503 1.030 2 4 1.393 1.393 2 5 1.397 1.391 2 11 1.503 1.030 3 4 2.767 0.103 3 5 1.378 1.458 3 7 1.083 0.970 4 6 1.378 1.458 4 8 1.083 0.970 5 6 2.745 0.107 5 9 1.077 0.968 6 10 1.077 0.968 11 13 1.086 0.968 11 15 1.313 1.946 12 14 1.086 0.968 12 16 1.313 1.946 15 17 1.076 0.972 15 19 1.078 0.976 16 18 1.076 0.972 16 20 1.078 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.980 3.980 0.000 6 C 3.980 3.980 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.975 3.975 0.000 12 C 3.975 3.975 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.976 3.976 0.000 16 C 3.976 3.976 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 45.9 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 83.68% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 45.9 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.68% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 46.6 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.65 , TOTAL = 55.6 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 93.98%, TOTAL = 83.80% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22160 BLOCKS, COMPUTED 32150 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.58 , TOTAL = 49.1 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 2.63 , TOTAL = 58.2 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 98.24%, TOTAL = 84.45% NSERCH= 8 ENERGY= -379.7746588 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0040818 0.0044058 0.0000000 2 C 6.0 -0.0040818 -0.0044058 0.0000000 3 C 6.0 0.0035214 -0.0024754 0.0000000 4 C 6.0 -0.0035214 0.0024754 0.0000000 5 C 6.0 -0.0019175 0.0033290 0.0000000 6 C 6.0 0.0019175 -0.0033290 0.0000000 7 H 1.0 0.0012994 0.0007689 0.0000000 8 H 1.0 -0.0012994 -0.0007689 0.0000000 9 H 1.0 0.0005144 -0.0033004 0.0000000 10 H 1.0 -0.0005144 0.0033004 0.0000000 11 C 6.0 0.0037329 -0.0013931 0.0000000 12 C 6.0 -0.0037329 0.0013931 0.0000000 13 H 1.0 0.0020592 -0.0014226 0.0000000 14 H 1.0 -0.0020592 0.0014226 0.0000000 15 C 6.0 -0.0004863 0.0042113 0.0000000 16 C 6.0 0.0004863 -0.0042113 0.0000000 17 H 1.0 -0.0029530 -0.0036277 0.0000000 18 H 1.0 0.0029530 0.0036277 0.0000000 19 H 1.0 -0.0021792 0.0022295 0.0000000 20 H 1.0 0.0021792 -0.0022295 0.0000000 MAXIMUM GRADIENT = 0.0044058 RMS GRADIENT = 0.0022694 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0009140707 PREDICTED ENERGY CHANGE WAS -0.0007980529 RATIO= 1.145 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.100924 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04908288 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3905168943 -0.2712499219 0.0000000000 C 6.0 0.4511376004 -1.3068348353 0.0000000000 C 6.0 -0.8993733977 -1.0284941606 0.0000000000 H 1.0 0.7775776858 -2.3414512597 0.0000000000 H 1.0 -1.5996538016 -1.8588947458 0.0000000000 C 6.0 -2.8543465867 0.5504469803 0.0000000000 H 1.0 -3.1456723882 1.5959224929 0.0000000000 C 6.0 -3.7778900280 -0.3841350460 0.0000000000 H 1.0 -3.5207191470 -1.4364319051 0.0000000000 H 1.0 -4.8389842671 -0.1695891476 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3905168943 0.2712499219 0.0000000000 C 6.0 1.3905168943 -0.2712499219 0.0000000000 C 6.0 -0.4511376004 1.3068348353 0.0000000000 C 6.0 0.4511376004 -1.3068348353 0.0000000000 C 6.0 0.8993733977 1.0284941606 0.0000000000 C 6.0 -0.8993733977 -1.0284941606 0.0000000000 H 1.0 -0.7775776858 2.3414512597 0.0000000000 H 1.0 0.7775776858 -2.3414512597 0.0000000000 H 1.0 1.5996538016 1.8588947458 0.0000000000 H 1.0 -1.5996538016 -1.8588947458 0.0000000000 C 6.0 2.8543465867 -0.5504469803 0.0000000000 C 6.0 -2.8543465867 0.5504469803 0.0000000000 H 1.0 3.1456723882 -1.5959224929 0.0000000000 H 1.0 -3.1456723882 1.5959224929 0.0000000000 C 6.0 3.7778900280 0.3841350460 0.0000000000 C 6.0 -3.7778900280 -0.3841350460 0.0000000000 H 1.0 3.5207191470 1.4364319051 0.0000000000 H 1.0 -3.5207191470 -1.4364319051 0.0000000000 H 1.0 4.8389842671 0.1695891476 0.0000000000 H 1.0 -4.8389842671 -0.1695891476 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8334528 * 1.3981665 * 2.4252923 * 2 C 2.8334528 * 0.0000000 2.4252923 * 1.3981665 * 3 C 1.3981665 * 2.4252923 * 0.0000000 2.7650262 * 4 C 2.4252923 * 1.3981665 * 2.7650262 * 0.0000000 5 C 2.4118492 * 1.3894447 * 1.3788957 * 2.3779564 * 6 C 1.3894447 * 2.4118492 * 2.3779564 * 1.3788957 * 7 H 2.1590341 * 3.3951203 1.0848937 * 3.8496406 8 H 3.3951203 2.1590341 * 3.8496406 1.0848937 * 9 H 3.3855187 2.1403865 * 2.1237974 * 3.3676302 10 H 2.1403865 * 3.3855187 3.3676302 2.1237974 * 11 C 4.3236618 1.4902176 * 3.7915329 2.5194317 * 12 C 1.4902176 * 4.3236618 2.5194317 * 3.7915329 13 H 4.9054405 2.1989380 * 4.6220171 2.7099980 * 14 H 2.1989380 * 4.9054405 2.7099980 * 4.6220171 15 C 5.1696396 2.4756979 * 4.3285159 3.7318442 16 C 2.4756979 * 5.1696396 3.7318442 4.3285159 17 H 5.0475626 2.7301903 * 3.9739705 4.1167758 18 H 2.7301903 * 5.0475626 4.1167758 3.9739705 19 H 6.2303306 3.4765308 5.4109812 4.6295816 20 H 3.4765308 6.2303306 4.6295816 5.4109812 C C H H 1 C 2.4118492 * 1.3894447 * 2.1590341 * 3.3951203 2 C 1.3894447 * 2.4118492 * 3.3951203 2.1590341 * 3 C 1.3788957 * 2.3779564 * 1.0848937 * 3.8496406 4 C 2.3779564 * 1.3788957 * 3.8496406 1.0848937 * 5 C 0.0000000 2.7325247 * 2.1297937 * 3.3721457 6 C 2.7325247 * 0.0000000 3.3721457 2.1297937 * 7 H 2.1297937 * 3.3721457 0.0000000 4.9343778 8 H 3.3721457 2.1297937 * 4.9343778 0.0000000 9 H 1.0862586 * 3.8186584 2.4257144 * 4.2800369 10 H 3.8186584 1.0862586 * 4.2800369 2.4257144 * 11 C 2.5129615 * 3.7840379 4.6426231 2.7423832 * 12 C 3.7840379 2.5129615 * 2.7423832 * 4.6426231 13 H 3.4544785 4.0846506 5.5583094 2.4826771 * 14 H 4.0846506 3.4544785 2.4826771 * 5.5583094 15 C 2.9497554 * 4.8859303 4.9581622 4.0534794 16 C 4.8859303 2.9497554 * 4.0534794 4.9581622 17 H 2.6528978 * 5.0609365 4.3925409 4.6687500 18 H 5.0609365 2.6528978 * 4.6687500 4.3925409 19 H 4.0321522 5.8620945 6.0218563 4.7749709 20 H 5.8620945 4.0321522 4.7749709 6.0218563 H H C C 1 C 3.3855187 2.1403865 * 4.3236618 1.4902176 * 2 C 2.1403865 * 3.3855187 1.4902176 * 4.3236618 3 C 2.1237974 * 3.3676302 3.7915329 2.5194317 * 4 C 3.3676302 2.1237974 * 2.5194317 * 3.7915329 5 C 1.0862586 * 3.8186584 2.5129615 * 3.7840379 6 C 3.8186584 1.0862586 * 3.7840379 2.5129615 * 7 H 2.4257144 * 4.2800369 4.6426231 2.7423832 * 8 H 4.2800369 2.4257144 * 2.7423832 * 4.6426231 9 H 0.0000000 4.9048474 2.7164649 * 4.6422145 10 H 4.9048474 0.0000000 4.6422145 2.7164649 * 11 C 2.7164649 * 4.6422145 0.0000000 5.8138752 12 C 4.6422145 2.7164649 * 5.8138752 0.0000000 13 H 3.7849618 4.7526072 1.0853063 * 6.3723724 14 H 4.7526072 3.7849618 6.3723724 1.0853063 * 15 C 2.6305188 * 5.8265908 1.3139163 * 6.6343215 16 C 5.8265908 2.6305188 * 6.6343215 1.3139163 * 17 H 1.9669690 * 6.0891212 2.0956479 * 6.4363369 18 H 6.0891212 1.9669690 * 6.4363369 2.0956479 * 19 H 3.6533567 6.7506153 2.1112174 * 7.7027523 20 H 6.7506153 3.6533567 7.7027523 2.1112174 * H H C C 1 C 4.9054405 2.1989380 * 5.1696396 2.4756979 * 2 C 2.1989380 * 4.9054405 2.4756979 * 5.1696396 3 C 4.6220171 2.7099980 * 4.3285159 3.7318442 4 C 2.7099980 * 4.6220171 3.7318442 4.3285159 5 C 3.4544785 4.0846506 2.9497554 * 4.8859303 6 C 4.0846506 3.4544785 4.8859303 2.9497554 * 7 H 5.5583094 2.4826771 * 4.9581622 4.0534794 8 H 2.4826771 * 5.5583094 4.0534794 4.9581622 9 H 3.7849618 4.7526072 2.6305188 * 5.8265908 10 H 4.7526072 3.7849618 5.8265908 2.6305188 * 11 C 1.0853063 * 6.3723724 1.3139163 * 6.6343215 12 C 6.3723724 1.0853063 * 6.6343215 1.3139163 * 13 H 0.0000000 7.0547072 2.0785396 * 7.0288082 14 H 7.0547072 0.0000000 7.0288082 2.0785396 * 15 C 2.0785396 * 7.0288082 0.0000000 7.5947384 16 C 7.0288082 2.0785396 * 7.5947384 0.0000000 17 H 3.0554596 6.6682991 1.0832661 * 7.5222443 18 H 6.6682991 3.0554596 7.5222443 1.0832661 * 19 H 2.4462903 * 8.1110523 1.0825668 * 8.6346472 20 H 8.1110523 2.4462903 * 8.6346472 1.0825668 * H H H H 1 C 5.0475626 2.7301903 * 6.2303306 3.4765308 2 C 2.7301903 * 5.0475626 3.4765308 6.2303306 3 C 3.9739705 4.1167758 5.4109812 4.6295816 4 C 4.1167758 3.9739705 4.6295816 5.4109812 5 C 2.6528978 * 5.0609365 4.0321522 5.8620945 6 C 5.0609365 2.6528978 * 5.8620945 4.0321522 7 H 4.3925409 4.6687500 6.0218563 4.7749709 8 H 4.6687500 4.3925409 4.7749709 6.0218563 9 H 1.9669690 * 6.0891212 3.6533567 6.7506153 10 H 6.0891212 1.9669690 * 6.7506153 3.6533567 11 C 2.0956479 * 6.4363369 2.1112174 * 7.7027523 12 C 6.4363369 2.0956479 * 7.7027523 2.1112174 * 13 H 3.0554596 6.6682991 2.4462903 * 8.1110523 14 H 6.6682991 3.0554596 8.1110523 2.4462903 * 15 C 1.0832661 * 7.5222443 1.0825668 * 8.6346472 16 C 7.5222443 1.0832661 * 8.6346472 1.0825668 * 17 H 0.0000000 7.6049457 1.8283089 * 8.5125757 18 H 7.6049457 0.0000000 8.5125757 1.8283089 * 19 H 1.8283089 * 8.5125757 0.0000000 9.6839102 20 H 8.5125757 1.8283089 * 9.6839102 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000351 0.000928 -0.000181 0.000000 7 C 2 S 0.000351 0.023766 0.037830 -0.007380 0.000000 8 C 2 X -0.000928 -0.037830 -0.055692 0.012639 0.000000 9 C 2 Y 0.000181 0.007380 0.012639 0.006633 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009099 11 C 3 S 0.000001 0.037676 0.041968 0.046266 0.000000 12 C 3 S 0.037676 0.365563 0.261057 0.287793 0.000000 13 C 3 X -0.041968 -0.261057 -0.030801 -0.269581 0.000000 14 C 3 Y -0.046266 -0.287793 -0.269581 -0.083454 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.213736 16 C 4 S 0.000000 0.001782 0.003127 -0.002680 0.000000 17 C 4 S 0.001782 0.060103 0.067293 -0.057662 0.000000 18 C 4 X -0.003127 -0.067293 -0.058017 0.071235 0.000000 19 C 4 Y 0.002680 0.057662 0.071235 -0.035924 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025116 21 C 5 S 0.000000 0.001872 0.004085 0.001351 0.000000 22 C 5 S 0.001872 0.061845 0.086286 0.028534 0.000000 23 C 5 X -0.004085 -0.086286 -0.107040 -0.043971 0.000000 24 C 5 Y -0.001351 -0.028534 -0.043971 0.011386 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025927 26 C 6 S 0.000001 0.038471 0.022544 -0.059660 0.000000 27 C 6 S 0.038471 0.369949 0.138462 -0.366420 0.000000 28 C 6 X -0.022544 -0.138462 0.148991 0.180340 0.000000 29 C 6 Y 0.059660 0.366420 0.180340 -0.260109 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.217137 31 H 7 S 0.005377 0.096712 0.035448 0.119726 0.000000 32 H 8 S 0.000099 0.006741 0.007115 -0.008574 0.000000 33 H 9 S 0.000103 0.006904 0.010061 0.005342 0.000000 34 H 10 S 0.005637 0.100053 -0.012566 -0.127994 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000300 0.000647 -0.000125 0.000000 37 C 11 X 0.000000 -0.000647 -0.001318 0.000274 0.000000 38 C 11 Y 0.000000 0.000125 0.000274 0.000044 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000097 40 C 12 S 0.000000 0.030113 -0.049300 0.009403 0.000000 41 C 12 S 0.030113 0.321131 -0.348523 0.066474 0.000000 42 C 12 X 0.049300 0.348523 -0.303212 0.092250 0.000000 43 C 12 Y -0.009403 -0.066474 0.092250 0.162861 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.180456 45 H 13 S 0.000000 0.000082 0.000163 -0.000067 0.000000 46 H 14 S 0.004855 0.089875 -0.093490 0.070560 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000012 0.000032 0.000001 0.000000 49 C 15 X 0.000000 -0.000032 -0.000078 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001478 -0.003360 -0.000922 0.000000 53 C 16 S 0.001478 0.053937 -0.077651 -0.021317 0.000000 54 C 16 X 0.003360 0.077651 -0.100623 -0.033738 0.000000 55 C 16 Y 0.000922 0.021317 -0.033738 0.013013 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.022275 57 H 17 S 0.000000 0.000050 0.000108 0.000026 0.000000 58 H 18 S 0.001054 0.031227 -0.035647 -0.028576 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000071 0.005498 -0.009141 -0.001169 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001782 -0.003127 0.002680 0.000000 12 C 3 S 0.001782 0.060103 -0.067293 0.057662 0.000000 13 C 3 X 0.003127 0.067293 -0.058017 0.071235 0.000000 14 C 3 Y -0.002680 -0.057662 0.071235 -0.035924 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025116 16 C 4 S 0.000001 0.037676 -0.041968 -0.046266 0.000000 17 C 4 S 0.037676 0.365563 -0.261057 -0.287793 0.000000 18 C 4 X 0.041968 0.261057 -0.030801 -0.269581 0.000000 19 C 4 Y 0.046266 0.287793 -0.269581 -0.083454 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.213736 21 C 5 S 0.000001 0.038471 -0.022544 0.059660 0.000000 22 C 5 S 0.038471 0.369949 -0.138462 0.366420 0.000000 23 C 5 X 0.022544 0.138462 0.148991 0.180340 0.000000 24 C 5 Y -0.059660 -0.366420 0.180340 -0.260109 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.217137 26 C 6 S 0.000000 0.001872 -0.004085 -0.001351 0.000000 27 C 6 S 0.001872 0.061845 -0.086286 -0.028534 0.000000 28 C 6 X 0.004085 0.086286 -0.107040 -0.043971 0.000000 29 C 6 Y 0.001351 0.028534 -0.043971 0.011386 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025927 31 H 7 S 0.000099 0.006741 -0.007115 0.008574 0.000000 32 H 8 S 0.005377 0.096712 -0.035448 -0.119726 0.000000 33 H 9 S 0.005637 0.100053 0.012566 0.127994 0.000000 34 H 10 S 0.000103 0.006904 -0.010061 -0.005342 0.000000 35 C 11 S 0.000000 0.030113 0.049300 -0.009403 0.000000 36 C 11 S 0.030113 0.321131 0.348523 -0.066474 0.000000 37 C 11 X -0.049300 -0.348523 -0.303212 0.092250 0.000000 38 C 11 Y 0.009403 0.066474 0.092250 0.162861 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.180456 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000300 -0.000647 0.000125 0.000000 42 C 12 X 0.000000 0.000647 -0.001318 0.000274 0.000000 43 C 12 Y 0.000000 -0.000125 0.000274 0.000044 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000097 45 H 13 S 0.004855 0.089875 0.093490 -0.070560 0.000000 46 H 14 S 0.000000 0.000082 -0.000163 0.000067 0.000000 47 C 15 S 0.000000 0.001478 0.003360 0.000922 0.000000 48 C 15 S 0.001478 0.053937 0.077651 0.021317 0.000000 49 C 15 X -0.003360 -0.077651 -0.100623 -0.033738 0.000000 50 C 15 Y -0.000922 -0.021317 -0.033738 0.013013 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.022275 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000012 -0.000032 -0.000001 0.000000 54 C 16 X 0.000000 0.000032 -0.000078 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000004 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000004 57 H 17 S 0.001054 0.031227 0.035647 0.028576 0.000000 58 H 18 S 0.000000 0.000050 -0.000108 -0.000026 0.000000 59 H 19 S 0.000071 0.005498 0.009141 0.001169 0.000000 60 H 20 S 0.000000 0.000001 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000469 0.000402 -0.001166 0.000000 17 C 4 S 0.000469 0.027992 0.014591 -0.042266 0.000000 18 C 4 X -0.000402 -0.014591 0.002648 0.023792 0.000000 19 C 4 Y 0.001166 0.042266 0.023792 -0.058058 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.010862 21 C 5 S 0.000001 0.039453 0.064054 -0.013202 0.000000 22 C 5 S 0.039453 0.375294 0.387362 -0.079835 0.000000 23 C 5 X -0.064054 -0.387362 -0.306065 0.108692 0.000000 24 C 5 Y 0.013202 0.079835 0.108692 0.198909 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.221310 26 C 6 S 0.000000 0.002117 -0.000905 -0.004714 0.000000 27 C 6 S 0.002117 0.066426 -0.018243 -0.095047 0.000000 28 C 6 X 0.000905 0.018243 0.022527 -0.028908 0.000000 29 C 6 Y 0.004714 0.095047 -0.028908 -0.122538 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.028075 31 H 7 S 0.063022 0.493696 -0.141127 0.447286 0.000000 32 H 8 S 0.000015 0.002060 0.001175 -0.003489 0.000000 33 H 9 S 0.005877 0.103107 0.127475 0.034316 0.000000 34 H 10 S 0.000110 0.007216 -0.004048 -0.011158 0.000000 35 C 11 S 0.000000 0.000003 0.000009 -0.000005 0.000000 36 C 11 S 0.000003 0.001711 0.002946 -0.001655 0.000000 37 C 11 X -0.000009 -0.002946 -0.004651 0.002934 0.000000 38 C 11 Y 0.000005 0.001655 0.002934 -0.001077 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000571 40 C 12 S 0.000000 0.001253 -0.002866 -0.000902 0.000000 41 C 12 S 0.001253 0.049030 -0.070568 -0.022211 0.000000 42 C 12 X 0.002866 0.070568 -0.091276 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-0.000395 -0.000133 0.000000 16 17 18 19 20 16 C 4 S 1.000000 17 C 4 S 0.248362 1.000000 18 C 4 X 0.000000 0.000000 1.000000 19 C 4 Y 0.000000 0.000000 0.000000 1.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000 21 C 5 S 0.000000 0.002117 0.000905 0.004714 0.000000 22 C 5 S 0.002117 0.066426 0.018243 0.095047 0.000000 23 C 5 X -0.000905 -0.018243 0.022527 -0.028908 0.000000 24 C 5 Y -0.004714 -0.095047 -0.028908 -0.122538 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.028075 26 C 6 S 0.000001 0.039453 -0.064054 0.013202 0.000000 27 C 6 S 0.039453 0.375294 -0.387362 0.079835 0.000000 28 C 6 X 0.064054 0.387362 -0.306065 0.108692 0.000000 29 C 6 Y -0.013202 -0.079835 0.108692 0.198909 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.221310 31 H 7 S 0.000015 0.002060 -0.001175 0.003489 0.000000 32 H 8 S 0.063022 0.493696 0.141127 -0.447286 0.000000 33 H 9 S 0.000110 0.007216 0.004048 0.011158 0.000000 34 H 10 S 0.005877 0.103107 -0.127475 -0.034316 0.000000 35 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17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.010279 0.109073 0.062992 -0.257750 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.010253 0.109304 -0.260498 0.052671 56 57 58 59 60 56 C 16 Z 1.477728 57 H 17 S 0.000000 0.760032 58 H 18 S 0.000000 0.000000 0.760032 59 H 19 S 0.000000 -0.006951 0.000000 0.760032 60 H 20 S 0.000000 0.000000 -0.006951 0.000000 0.760032 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 49.3 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 58.3 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 84.48% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1345 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4321 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4321 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4726 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4726 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4726 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3566 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2977 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2977 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 4117 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 4117 SCHWARZ INEQUALITY TEST SKIPPED 21395 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355752 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 50.5 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 1.24 , TOTAL = 59.6 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 84.78% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 454.0462942584 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.774716283 -379.774716283 0.003031011 0.002149923 2 1 0 -379.774863737 -0.000147454 0.001712703 0.000639280 3 2 0 -379.774876357 -0.000012620 0.000750372 0.000284286 4 3 0 -379.774877493 -0.000001136 0.000068165 0.000048284 5 4 0 -379.774877529 -0.000000036 0.000054997 0.000015055 6 5 0 -379.774877535 -0.000000006 0.000016789 0.000003599 7 6 0 -379.774877535 0.000000000 0.000004748 0.000001563 8 7 0 -379.774877535 0.000000000 0.000001189 0.000000342 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7748775353 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0404 -11.0404 -11.0328 -11.0328 -11.0281 BU AG BU AG BU 1 C 1 S 0.701349 0.701421 -0.010752 0.011180 -0.006827 2 C 1 S 0.025820 0.025750 0.003859 -0.003814 -0.004824 3 C 1 X 0.000844 0.000634 -0.002977 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0.111022 42 C 12 X 0.277931 -0.643584 0.413812 -0.255515 0.316014 43 C 12 Y -0.530668 -0.245954 0.666678 -0.450443 -0.050929 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.309280 -0.096961 0.180246 0.158384 -0.054010 46 H 14 S 0.309280 -0.096961 -0.180246 0.158384 0.054010 47 C 15 S 0.031571 0.053570 0.071156 0.039076 0.002436 48 C 15 S -0.240300 -0.430675 -0.576591 -0.329636 -0.031332 49 C 15 X 0.526642 0.269544 0.560237 0.314569 -0.044946 50 C 15 Y -0.193744 0.594877 0.424047 0.256535 0.182964 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.031571 0.053570 -0.071156 0.039076 -0.002436 53 C 16 S -0.240300 -0.430675 0.576591 -0.329636 0.031332 54 C 16 X -0.526642 -0.269544 0.560237 -0.314569 -0.044946 55 C 16 Y 0.193744 -0.594877 0.424047 -0.256535 0.182964 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.347671 -0.229459 0.009733 -0.021081 -0.143391 58 H 18 S 0.347671 -0.229459 -0.009733 -0.021081 0.143391 59 H 19 S -0.319186 0.052839 -0.121390 -0.061945 0.061422 60 H 20 S -0.319186 0.052839 0.121390 -0.061945 -0.061422 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.82 , TOTAL = 51.3 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.84 , TOTAL = 60.4 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 97.76%, TOTAL = 84.96% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1416.0110043617 TWO ELECTRON ENERGY = 582.1898325679 NUCLEAR REPULSION ENERGY = 454.0462942584 ------------------ TOTAL ENERGY = -379.7748775353 ELECTRON-ELECTRON POTENTIAL ENERGY = 582.1898325679 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1792.8452073877 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 454.0462942584 ------------------ TOTAL POTENTIAL ENERGY = -756.6090805613 TOTAL KINETIC ENERGY = 376.8342030260 VIRIAL RATIO (V/T) = 2.0078036295 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6313375782 BARE H ENERGY= -1416.0110043617 ELECTRONIC ENERGY = -833.8211709699 KINETIC ENERGY= 376.8342030260 N-N REPULSION= 454.0462942584 TOTAL ENERGY= -379.7748767115 SIGMA PART(1+2)= -750.8302703245 (K,V1,2)= 364.3404369815 -1617.7906244110 502.6199171050 PI PART(1+2)= -82.9909006455 (K,V1,2)= 12.4937660445 -175.0545829767 79.5699162867 SIGMA SKELETON, ERROR= -296.7839760660 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001179 1.001341 -0.000223 -0.000201 -0.000469 2 1.001179 1.001341 -0.000223 -0.000201 -0.000469 3 -0.000477 -0.000555 0.000005 0.000019 0.987064 4 -0.000477 -0.000555 0.000005 0.000019 0.987064 5 -0.000482 -0.000576 0.000004 0.000012 0.013884 6 -0.000482 -0.000576 0.000004 0.000012 0.013884 7 0.000000 0.000000 0.000000 0.000000 -0.000475 8 0.000000 0.000000 0.000000 0.000000 -0.000475 9 0.000001 0.000000 0.000000 0.000000 -0.000009 10 0.000001 0.000000 0.000000 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0.000000 10 -0.000007 -0.000468 -0.000484 0.000000 0.000000 11 0.000025 0.000008 0.000013 0.000205 0.000205 12 0.000025 0.000008 0.000013 0.000205 0.000205 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000008 0.000008 1.000752 1.000752 16 0.000000 0.000008 0.000008 1.000752 1.000752 17 0.000000 0.000000 0.000000 -0.000486 -0.000486 18 0.000000 0.000000 0.000000 -0.000486 -0.000486 19 0.000000 0.000000 0.000000 -0.000484 -0.000484 20 0.000000 0.000000 0.000000 -0.000484 -0.000484 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315139 0.258063 0.059940 0.103526 0.243031 2 0.315139 0.258063 0.059940 0.103526 0.243031 3 0.270954 0.055626 0.058528 0.426137 0.093142 4 0.270954 0.055626 0.058528 0.426137 0.093142 5 0.278214 0.079768 0.050506 0.344596 0.157111 6 0.278214 0.079768 0.050506 0.344596 0.157111 7 0.016278 0.003920 0.003635 0.064384 0.005496 8 0.016278 0.003920 0.003635 0.064384 0.005496 9 0.017725 0.008672 0.000960 0.050157 0.016749 10 0.017725 0.008672 0.000960 0.050157 0.016749 11 0.071130 0.326160 0.359118 0.005233 0.150612 12 0.071130 0.326160 0.359118 0.005233 0.150612 13 0.005200 0.031944 0.038391 0.000826 0.009204 14 0.005200 0.031944 0.038391 0.000826 0.009204 15 0.022123 0.200308 0.354372 0.003415 0.250833 16 0.022123 0.200308 0.354372 0.003415 0.250833 17 0.002230 0.020454 0.037554 0.001415 0.030073 18 0.002230 0.020454 0.037554 0.001415 0.030073 19 0.001008 0.015087 0.036996 0.000312 0.043750 20 0.001008 0.015087 0.036996 0.000312 0.043750 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.199476 0.230324 0.083191 0.124667 0.093323 2 0.199476 0.230324 0.083191 0.124667 0.093323 3 0.130738 0.272992 0.038730 0.166697 0.151087 4 0.130738 0.272992 0.038730 0.166697 0.151087 5 0.153652 0.234216 0.042193 0.218954 0.098767 6 0.153652 0.234216 0.042193 0.218954 0.098767 7 0.000703 0.127117 0.008411 0.038867 0.071118 8 0.000703 0.127117 0.008411 0.038867 0.071118 9 0.056546 0.031392 0.013218 0.109164 0.031779 10 0.056546 0.031392 0.013218 0.109164 0.031779 11 0.173465 0.037867 0.257362 0.086654 0.196586 12 0.173465 0.037867 0.257362 0.086654 0.196586 13 0.032189 0.006875 0.125252 0.052612 0.082126 14 0.032189 0.006875 0.125252 0.052612 0.082126 15 0.152172 0.038511 0.245290 0.119878 0.165505 16 0.152172 0.038511 0.245290 0.119878 0.165505 17 0.054184 0.000787 0.114891 0.035628 0.108113 18 0.054184 0.000787 0.114891 0.035628 0.108113 19 0.046874 0.019920 0.071461 0.046878 0.001597 20 0.046874 0.019920 0.071461 0.046878 0.001597 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.129439 0.096213 0.228237 0.008023 0.035725 2 0.129439 0.096213 0.228237 0.008023 0.035725 3 0.129572 0.233389 0.047875 0.023431 0.328922 4 0.129572 0.233389 0.047875 0.023431 0.328922 5 0.094006 0.171860 0.196043 0.063684 0.267426 6 0.094006 0.171860 0.196043 0.063684 0.267426 7 0.018301 0.202223 0.000000 0.000133 0.161339 8 0.018301 0.202223 0.000000 0.000133 0.161339 9 0.003688 0.167517 0.039510 0.037625 0.150550 10 0.003688 0.167517 0.039510 0.037625 0.150550 11 0.202006 0.038529 0.125471 0.239203 0.026862 12 0.202006 0.038529 0.125471 0.239203 0.026862 13 0.081485 0.005766 0.000180 0.081366 0.003723 14 0.081485 0.005766 0.000180 0.081366 0.003723 15 0.205404 0.053684 0.208463 0.351372 0.019102 16 0.205404 0.053684 0.208463 0.351372 0.019102 17 0.014083 0.001072 0.139405 -0.000051 0.006349 18 0.014083 0.001072 0.139405 -0.000051 0.006349 19 0.122017 0.029748 0.014815 0.195215 0.000002 20 0.122017 0.029748 0.014815 0.195215 0.000002 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.157848 0.033220 0.333491 0.172526 0.212294 2 0.157848 0.033220 0.333491 0.172526 0.212294 3 0.170460 0.099272 0.275690 0.008230 0.217496 4 0.170460 0.099272 0.275690 0.008230 0.217496 5 0.118482 0.067513 0.279366 0.060060 0.155852 6 0.118482 0.067513 0.279366 0.060060 0.155852 7 0.000010 0.065754 0.000000 0.002495 0.000074 8 0.000010 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0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004902 60 H 20 S -0.009238 -0.013999 -0.001109 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.602808 47 C 15 S 0.000000 2.070783 48 C 15 S 0.000000 -0.051756 0.782412 49 C 15 X 0.000000 0.000000 0.000000 0.615661 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.619032 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000195 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011171 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001071 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016592 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006794 0.136827 0.016496 0.246020 58 H 18 S 0.002139 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006919 0.141134 0.246959 0.012539 60 H 20 S -0.004902 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.816808 52 C 16 S 0.000000 2.070783 53 C 16 S 0.000000 -0.051756 0.782412 54 C 16 X 0.000000 0.000000 0.000000 0.615661 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.619032 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006794 0.136827 0.016496 0.246020 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006919 0.141134 0.246959 0.012539 56 57 58 59 60 56 C 16 Z 0.816808 57 H 17 S 0.000000 0.601491 58 H 18 S 0.000000 0.000000 0.601491 59 H 19 S 0.000000 -0.024737 0.000000 0.594713 60 H 20 S 0.000000 0.000000 -0.024737 0.000000 0.594713 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99266 1.98633 2 C 1 S 1.12090 1.02276 3 C 1 X 0.93718 0.98220 4 C 1 Y 0.95578 1.00849 5 C 1 Z 0.99124 0.99030 6 C 2 S 1.99266 1.98633 7 C 2 S 1.12090 1.02276 8 C 2 X 0.93718 0.98220 9 C 2 Y 0.95578 1.00849 10 C 2 Z 0.99124 0.99030 11 C 3 S 1.99278 1.98676 12 C 3 S 1.13317 1.02127 13 C 3 X 0.95873 1.01306 14 C 3 Y 0.97426 1.00862 15 C 3 Z 1.00373 1.00409 16 C 4 S 1.99278 1.98676 17 C 4 S 1.13317 1.02127 18 C 4 X 0.95873 1.01306 19 C 4 Y 0.97426 1.00862 20 C 4 Z 1.00373 1.00409 21 C 5 S 1.99276 1.98679 22 C 5 S 1.12901 1.01817 23 C 5 X 0.96851 1.01473 24 C 5 Y 0.96935 1.01202 25 C 5 Z 1.00339 1.00380 26 C 6 S 1.99276 1.98679 27 C 6 S 1.12901 1.01817 28 C 6 X 0.96851 1.01473 29 C 6 Y 0.96935 1.01202 30 C 6 Z 1.00339 1.00380 31 H 7 S 0.93883 0.97046 32 H 8 S 0.93883 0.97046 33 H 9 S 0.93888 0.96936 34 H 10 S 0.93888 0.96936 35 C 11 S 1.99286 1.98684 36 C 11 S 1.13777 1.02454 37 C 11 X 0.94473 0.99476 38 C 11 Y 0.98778 1.02380 39 C 11 Z 0.99559 0.99490 40 C 12 S 1.99286 1.98684 41 C 12 S 1.13777 1.02454 42 C 12 X 0.94473 0.99476 43 C 12 Y 0.98778 1.02380 44 C 12 Z 0.99559 0.99490 45 H 13 S 0.93749 0.96944 46 H 14 S 0.93749 0.96944 47 C 15 S 1.99294 1.98715 48 C 15 S 1.14895 1.02228 49 C 15 X 0.99025 1.02732 50 C 15 Y 0.99035 1.02938 51 C 15 Z 1.00605 1.00691 52 C 16 S 1.99294 1.98715 53 C 16 S 1.14895 1.02228 54 C 16 X 0.99025 1.02732 55 C 16 Y 0.99035 1.02938 56 C 16 Z 1.00605 1.00691 57 H 17 S 0.93807 0.96698 58 H 18 S 0.93807 0.96698 59 H 19 S 0.93601 0.96649 60 H 20 S 0.93601 0.96649 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7576934 2 -0.0101601 4.7576934 3 0.5012831 -0.0283608 4.7791904 4 -0.0283608 0.5012831 -0.0118572 4.7791904 5 -0.0301271 0.5051567 0.5171503 -0.0344358 4.7805837 6 0.5051567 -0.0301271 -0.0344358 0.5171503 -0.0129029 7 -0.0254958 0.0013976 0.3943364 0.0000380 -0.0265675 8 0.0013976 -0.0254958 0.0000380 0.3943364 0.0014493 9 0.0014537 -0.0261621 -0.0270233 0.0014937 0.3946358 10 -0.0261621 0.0014537 0.0014937 -0.0270233 0.0000468 11 0.0000141 0.4062642 0.0008170 -0.0275462 -0.0262501 12 0.4062642 0.0000141 -0.0275462 0.0008170 0.0008485 13 -0.0000006 -0.0249042 -0.0000164 -0.0031509 0.0010789 14 -0.0249042 -0.0000006 -0.0031509 -0.0000164 0.0000134 15 -0.0000001 -0.0272153 0.0000297 0.0007125 -0.0057745 16 -0.0272153 -0.0000001 0.0007125 0.0000297 -0.0000082 17 -0.0000006 -0.0044623 -0.0000052 0.0000222 -0.0019125 18 -0.0044623 -0.0000006 0.0000222 -0.0000052 -0.0000009 19 0.0000000 0.0013872 0.0000001 -0.0000156 0.0000397 20 0.0013872 0.0000000 -0.0000156 0.0000001 0.0000001 6 7 8 9 10 6 4.7805837 7 0.0014493 0.6009377 8 -0.0265675 0.0000020 0.6009377 9 0.0000468 -0.0043988 -0.0000373 0.6056512 10 0.3946358 -0.0000373 -0.0043988 0.0000021 0.6056512 11 0.0008485 -0.0000155 -0.0034285 -0.0036745 -0.0000159 12 -0.0262501 -0.0034285 -0.0000155 -0.0000159 -0.0036745 13 0.0000134 0.0000004 0.0005845 0.0000243 -0.0000011 14 0.0010789 0.0005845 0.0000004 -0.0000011 0.0000243 15 -0.0000082 0.0000004 0.0000255 -0.0020417 0.0000001 16 -0.0057745 0.0000255 0.0000004 0.0000001 -0.0020417 17 -0.0000009 0.0000047 0.0000010 -0.0010724 0.0000000 18 -0.0019125 0.0000010 0.0000047 0.0000000 -0.0010724 19 0.0000001 0.0000000 -0.0000016 -0.0000050 0.0000000 20 0.0000397 -0.0000016 0.0000000 0.0000000 -0.0000050 11 12 13 14 15 11 4.7653915 12 0.0000001 4.7653915 13 0.3924538 0.0000000 0.6028076 14 0.0000000 0.3924538 0.0000000 0.6028076 15 0.6040059 0.0000000 -0.0286391 0.0000000 4.8011844 16 0.0000000 0.6040059 0.0000000 -0.0286391 0.0000000 17 -0.0259518 0.0000000 0.0021389 0.0000000 0.3925498 18 0.0000000 -0.0259518 0.0000000 0.0021389 0.0000000 19 -0.0241765 0.0000000 -0.0049018 0.0000000 0.3937125 20 0.0000000 -0.0241765 0.0000000 -0.0049018 0.0000000 16 17 18 19 20 16 4.8011844 17 0.0000000 0.6014914 18 0.3925498 0.0000000 0.6014914 19 0.0000000 -0.0247369 0.0000000 0.5947126 20 0.3937125 0.0000000 -0.0247369 0.0000000 0.5947126 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997761 5.990075 1 C 5.997761 0.002239 5.990075 0.009925 2 C 5.997761 5.990075 2 C 5.997761 0.002239 5.990075 0.009925 3 C 6.062662 6.033809 3 C 6.062662 -0.062662 6.033809 -0.033809 4 C 6.062662 6.033809 4 C 6.062662 -0.062662 6.033809 -0.033809 5 C 6.063024 6.035499 5 C 6.063024 -0.063024 6.035499 -0.035499 6 C 6.063024 6.035499 6 C 6.063024 -0.063024 6.035499 -0.035499 7 H 0.938832 0.970458 7 H 0.938832 0.061168 0.970458 0.029542 8 H 0.938832 0.970458 8 H 0.938832 0.061168 0.970458 0.029542 9 H 0.938876 0.969358 9 H 0.938876 0.061124 0.969358 0.030642 10 H 0.938876 0.969358 10 H 0.938876 0.061124 0.969358 0.030642 11 C 6.058736 6.024846 11 C 6.058736 -0.058736 6.024846 -0.024846 12 C 6.058736 6.024846 12 C 6.058736 -0.058736 6.024846 -0.024846 13 H 0.937488 0.969445 13 H 0.937488 0.062512 0.969445 0.030555 14 H 0.937488 0.969445 14 H 0.937488 0.062512 0.969445 0.030555 15 C 6.128542 6.073044 15 C 6.128542 -0.128542 6.073044 -0.073044 16 C 6.128542 6.073044 16 C 6.128542 -0.128542 6.073044 -0.073044 17 H 0.938065 0.966979 17 H 0.938065 0.061935 0.966979 0.033021 18 H 0.938065 0.966979 18 H 0.938065 0.061935 0.966979 0.033021 19 H 0.936015 0.966487 19 H 0.936015 0.063985 0.966487 0.033513 20 H 0.936015 0.966487 20 H 0.936015 0.063985 0.966487 0.033513 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.833 0.106 1 3 1.398 1.387 1 6 1.389 1.394 1 12 1.490 1.036 2 4 1.398 1.387 2 5 1.389 1.394 2 11 1.490 1.036 3 4 2.765 0.106 3 5 1.379 1.458 3 7 1.085 0.971 4 6 1.379 1.458 4 8 1.085 0.971 5 6 2.733 0.104 5 9 1.086 0.967 6 10 1.086 0.967 11 13 1.085 0.968 11 15 1.314 1.942 12 14 1.085 0.968 12 16 1.314 1.942 15 17 1.083 0.972 15 19 1.083 0.976 16 18 1.083 0.972 16 20 1.083 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.981 3.981 0.000 2 C 3.981 3.981 0.000 3 C 3.978 3.978 0.000 4 C 3.978 3.978 0.000 5 C 3.980 3.980 0.000 6 C 3.980 3.980 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.977 3.977 0.000 12 C 3.977 3.977 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.05 , TOTAL = 51.4 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 60.5 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 83.45%, TOTAL = 84.96% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 51.4 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 60.5 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.96% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 52.0 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 61.1 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 98.53%, TOTAL = 85.09% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22133 BLOCKS, COMPUTED 32177 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.61 , TOTAL = 54.6 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 2.89 , TOTAL = 64.0 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 90.44%, TOTAL = 85.33% NSERCH= 9 ENERGY= -379.7748775 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0076847 -0.0070271 0.0000000 2 C 6.0 0.0076847 0.0070271 0.0000000 3 C 6.0 0.0060522 0.0009103 0.0000000 4 C 6.0 -0.0060522 -0.0009103 0.0000000 5 C 6.0 -0.0058295 -0.0139575 0.0000000 6 C 6.0 0.0058295 0.0139575 0.0000000 7 H 1.0 0.0008117 0.0024660 0.0000000 8 H 1.0 -0.0008117 -0.0024660 0.0000000 9 H 1.0 0.0053766 0.0031690 0.0000000 10 H 1.0 -0.0053766 -0.0031690 0.0000000 11 C 6.0 -0.0061634 -0.0011558 0.0000000 12 C 6.0 0.0061634 0.0011558 0.0000000 13 H 1.0 0.0021444 -0.0005904 0.0000000 14 H 1.0 -0.0021444 0.0005904 0.0000000 15 C 6.0 -0.0028802 -0.0032938 0.0000000 16 C 6.0 0.0028802 0.0032938 0.0000000 17 H 1.0 -0.0037009 0.0031687 0.0000000 18 H 1.0 0.0037009 -0.0031687 0.0000000 19 H 1.0 0.0019641 0.0024984 0.0000000 20 H 1.0 -0.0019641 -0.0024984 0.0000000 MAXIMUM GRADIENT = 0.0139575 RMS GRADIENT = 0.0041538 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002187300 PREDICTED ENERGY CHANGE WAS -0.0006299036 RATIO= 0.347 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.101811 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02946236 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3903280013 -0.2716261091 0.0000000000 C 6.0 0.4576433123 -1.3033447929 0.0000000000 C 6.0 -0.8984571781 -1.0372235907 0.0000000000 H 1.0 0.7813201304 -2.3395761185 0.0000000000 H 1.0 -1.5908832102 -1.8631597147 0.0000000000 C 6.0 -2.8538153025 0.5464073358 0.0000000000 H 1.0 -3.1346535278 1.5923706846 0.0000000000 C 6.0 -3.7829825053 -0.3834705343 0.0000000000 H 1.0 -3.5345795907 -1.4390635814 0.0000000000 H 1.0 -4.8418725908 -0.1611437179 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3903280013 0.2716261091 0.0000000000 C 6.0 1.3903280013 -0.2716261091 0.0000000000 C 6.0 -0.4576433123 1.3033447929 0.0000000000 C 6.0 0.4576433123 -1.3033447929 0.0000000000 C 6.0 0.8984571781 1.0372235907 0.0000000000 C 6.0 -0.8984571781 -1.0372235907 0.0000000000 H 1.0 -0.7813201304 2.3395761185 0.0000000000 H 1.0 0.7813201304 -2.3395761185 0.0000000000 H 1.0 1.5908832102 1.8631597147 0.0000000000 H 1.0 -1.5908832102 -1.8631597147 0.0000000000 C 6.0 2.8538153025 -0.5464073358 0.0000000000 C 6.0 -2.8538153025 0.5464073358 0.0000000000 H 1.0 3.1346535278 -1.5923706846 0.0000000000 H 1.0 -3.1346535278 1.5923706846 0.0000000000 C 6.0 3.7829825053 0.3834705343 0.0000000000 C 6.0 -3.7829825053 -0.3834705343 0.0000000000 H 1.0 3.5345795907 1.4390635814 0.0000000000 H 1.0 -3.5345795907 -1.4390635814 0.0000000000 H 1.0 4.8418725908 0.1611437179 0.0000000000 H 1.0 -4.8418725908 -0.1611437179 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8332262 * 1.3908070 * 2.4280715 * 2 C 2.8332262 * 0.0000000 2.4280715 * 1.3908070 * 3 C 1.3908070 * 2.4280715 * 0.0000000 2.7627125 * 4 C 2.4280715 * 1.3908070 * 2.7627125 * 0.0000000 5 C 2.4134368 * 1.3982219 * 1.3819656 * 2.3817173 * 6 C 1.3982219 * 2.4134368 * 2.3817173 * 1.3819656 * 7 H 2.1557615 * 3.3962380 1.0856068 * 3.8478440 8 H 3.3962380 2.1557615 * 3.8478440 1.0856068 * 9 H 3.3794377 2.1441858 * 2.1236416 * 3.3631806 10 H 2.1441858 * 3.3794377 3.3631806 2.1236416 * 11 C 4.3222600 1.4890600 * 3.7930649 2.5128857 * 12 C 1.4890600 * 4.3222600 2.5128857 * 3.7930649 13 H 4.8938678 2.1879300 * 4.6140833 2.6925675 * 14 H 2.1879300 * 4.8938678 2.6925675 * 4.6140833 15 C 5.1745194 2.4807151 * 4.3392483 3.7287031 16 C 2.4807151 * 5.1745194 3.7287031 4.3392483 17 H 5.0613857 2.7430410 * 3.9945292 4.1216915 18 H 2.7430410 * 5.0613857 4.1216915 3.9945292 19 H 6.2331798 3.4785701 5.4212076 4.6223579 20 H 3.4785701 6.2331798 4.6223579 5.4212076 C C H H 1 C 2.4134368 * 1.3982219 * 2.1557615 * 3.3962380 2 C 1.3982219 * 2.4134368 * 3.3962380 2.1557615 * 3 C 1.3819656 * 2.3817173 * 1.0856068 * 3.8478440 4 C 2.3817173 * 1.3819656 * 3.8478440 1.0856068 * 5 C 0.0000000 2.7444913 * 2.1255056 * 3.3788308 6 C 2.7444913 * 0.0000000 3.3788308 2.1255056 * 7 H 2.1255056 * 3.3788308 0.0000000 4.9331846 8 H 3.3788308 2.1255056 * 4.9331846 0.0000000 9 H 1.0777868 * 3.8221772 2.4195705 * 4.2799978 10 H 3.8221772 1.0777868 * 4.2799978 2.4195705 * 11 C 2.5162099 * 3.7842370 4.6414556 2.7405639 * 12 C 3.7842370 2.5162099 * 2.7405639 * 4.6414556 13 H 3.4518604 4.0711387 5.5493293 2.4691079 * 14 H 4.0711387 3.4518604 2.4691079 * 5.5493293 15 C 2.9576814 * 4.8922642 4.9658038 4.0527719 16 C 4.8922642 2.9576814 * 4.0527719 4.9658038 17 H 2.6665740 * 5.0777764 4.4088449 4.6753134 18 H 5.0777764 2.6665740 * 4.6753134 4.4088449 19 H 4.0395595 5.8640831 6.0304116 4.7688244 20 H 5.8640831 4.0395595 4.7688244 6.0304116 H H C C 1 C 3.3794377 2.1441858 * 4.3222600 1.4890600 * 2 C 2.1441858 * 3.3794377 1.4890600 * 4.3222600 3 C 2.1236416 * 3.3631806 3.7930649 2.5128857 * 4 C 3.3631806 2.1236416 * 2.5128857 * 3.7930649 5 C 1.0777868 * 3.8221772 2.5162099 * 3.7842370 6 C 3.8221772 1.0777868 * 3.7842370 2.5162099 * 7 H 2.4195705 * 4.2799978 4.6414556 2.7405639 * 8 H 4.2799978 2.4195705 * 2.7405639 * 4.6414556 9 H 0.0000000 4.8999076 2.7204799 * 4.6356425 10 H 4.8999076 0.0000000 4.6356425 2.7204799 * 11 C 2.7204799 * 4.6356425 0.0000000 5.8113072 12 C 4.6356425 2.7204799 * 5.8113072 0.0000000 13 H 3.7846951 4.7332889 1.0830094 * 6.3589410 14 H 4.7332889 3.7846951 6.3589410 1.0830094 * 15 C 2.6447645 * 5.8245841 1.3145435 * 6.6387976 16 C 5.8245841 2.6447645 * 6.6387976 1.3145435 * 17 H 1.9894253 * 6.0971344 2.0989366 * 6.4504592 18 H 6.0971344 1.9894253 * 6.4504592 2.0989366 * 19 H 3.6695763 6.7437491 2.1102133 * 7.7053254 20 H 6.7437491 3.6695763 7.7053254 2.1102133 * H H C C 1 C 4.8938678 2.1879300 * 5.1745194 2.4807151 * 2 C 2.1879300 * 4.8938678 2.4807151 * 5.1745194 3 C 4.6140833 2.6925675 * 4.3392483 3.7287031 4 C 2.6925675 * 4.6140833 3.7287031 4.3392483 5 C 3.4518604 4.0711387 2.9576814 * 4.8922642 6 C 4.0711387 3.4518604 4.8922642 2.9576814 * 7 H 5.5493293 2.4691079 * 4.9658038 4.0527719 8 H 2.4691079 * 5.5493293 4.0527719 4.9658038 9 H 3.7846951 4.7332889 2.6447645 * 5.8245841 10 H 4.7332889 3.7846951 5.8245841 2.6447645 * 11 C 1.0830094 * 6.3589410 1.3145435 * 6.6387976 12 C 6.3589410 1.0830094 * 6.6387976 1.3145435 * 13 H 0.0000000 7.0318410 2.0794901 * 7.0224731 14 H 7.0318410 0.0000000 7.0224731 2.0794901 * 15 C 2.0794901 * 7.0224731 0.0000000 7.6047370 16 C 7.0224731 2.0794901 * 7.6047370 0.0000000 17 H 3.0577009 6.6709949 1.0844264 * 7.5411104 18 H 6.6709949 3.0577009 7.5411104 1.0844264 * 19 H 2.4473270 * 8.1039114 1.0819785 * 8.6420328 20 H 8.1039114 2.4473270 * 8.6420328 1.0819785 * H H H H 1 C 5.0613857 2.7430410 * 6.2331798 3.4785701 2 C 2.7430410 * 5.0613857 3.4785701 6.2331798 3 C 3.9945292 4.1216915 5.4212076 4.6223579 4 C 4.1216915 3.9945292 4.6223579 5.4212076 5 C 2.6665740 * 5.0777764 4.0395595 5.8640831 6 C 5.0777764 2.6665740 * 5.8640831 4.0395595 7 H 4.4088449 4.6753134 6.0304116 4.7688244 8 H 4.6753134 4.4088449 4.7688244 6.0304116 9 H 1.9894253 * 6.0971344 3.6695763 6.7437491 10 H 6.0971344 1.9894253 * 6.7437491 3.6695763 11 C 2.0989366 * 6.4504592 2.1102133 * 7.7053254 12 C 6.4504592 2.0989366 * 7.7053254 2.1102133 * 13 H 3.0577009 6.6709949 2.4473270 * 8.1039114 14 H 6.6709949 3.0577009 8.1039114 2.4473270 * 15 C 1.0844264 * 7.5411104 1.0819785 * 8.6420328 16 C 7.5411104 1.0844264 * 8.6420328 1.0819785 * 17 H 0.0000000 7.6326029 1.8281395 * 8.5279314 18 H 7.6326029 0.0000000 8.5279314 1.8281395 * 19 H 1.8281395 * 8.5279314 0.0000000 9.6891068 20 H 8.5279314 1.8281395 * 9.6891068 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 54.7 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 64.1 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.36% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3977 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 270 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 270 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1553 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1553 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1553 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1340 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4315 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4315 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4769 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4769 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4769 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3572 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2870 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2870 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3908 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3908 SCHWARZ INEQUALITY TEST SKIPPED 21396 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355519 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.24 , TOTAL = 56.0 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 1.26 , TOTAL = 65.4 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 98.55%, TOTAL = 85.62% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.8299961537 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.775367937 -379.775367937 0.003192320 0.001745716 2 1 0 -379.775457391 -0.000089454 0.001436510 0.000500028 3 2 0 -379.775463939 -0.000006548 0.000236158 0.000114092 4 3 0 -379.775464085 -0.000000145 0.000088125 0.000027863 5 4 0 -379.775464103 -0.000000018 0.000015998 0.000005144 6 5 0 -379.775464104 -0.000000001 0.000014132 0.000002963 7 6 0 -379.775464104 0.000000000 0.000001510 0.000000749 8 7 0 -379.775464104 0.000000000 0.000000624 0.000000164 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7754641041 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0404 -11.0404 -11.0327 -11.0327 -11.0281 BU AG BU AG BU 1 C 1 S 0.701353 0.701427 -0.010419 0.010843 -0.008079 2 C 1 S 0.025813 0.025742 0.003878 -0.003833 -0.004957 3 C 1 X 0.000840 0.000628 -0.002980 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-0.239491 -0.002702 -0.019817 0.143620 59 H 19 S -0.319061 0.063936 -0.115467 -0.063871 0.062136 60 H 20 S -0.319061 0.063936 0.115467 -0.063871 -0.062136 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.78 , TOTAL = 56.7 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.90 , TOTAL = 66.3 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 86.79%, TOTAL = 85.63% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1415.5739529685 TWO ELECTRON ENERGY = 581.9684927108 NUCLEAR REPULSION ENERGY = 453.8299961537 ------------------ TOTAL ENERGY = -379.7754641041 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.9684927108 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1792.4044804157 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.8299961537 ------------------ TOTAL POTENTIAL ENERGY = -756.6059915512 TOTAL KINETIC ENERGY = 376.8305274471 VIRIAL RATIO (V/T) = 2.0078150161 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6369668834 BARE H ENERGY= -1415.5739529685 ELECTRONIC ENERGY = -833.6054599260 KINETIC ENERGY= 376.8305274471 N-N REPULSION= 453.8299961537 TOTAL ENERGY= -379.7754637723 SIGMA PART(1+2)= -750.6546494890 (K,V1,2)= 364.3355084699 -1617.4253425417 502.4351845828 PI PART(1+2)= -82.9508104369 (K,V1,2)= 12.4950189772 -174.9791378740 79.5333084598 SIGMA SKELETON, ERROR= -296.8246533354 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001189 1.001353 -0.000238 -0.000217 -0.000446 2 1.001189 1.001353 -0.000238 -0.000217 -0.000446 3 -0.000455 -0.000548 0.000005 0.000021 0.987633 4 -0.000455 -0.000548 0.000005 0.000021 0.987633 5 -0.000498 -0.000579 0.000005 0.000014 0.013291 6 -0.000498 -0.000579 0.000005 0.000014 0.013291 7 0.000000 0.000000 0.000000 0.000000 -0.000474 8 0.000000 0.000000 0.000000 0.000000 -0.000474 9 0.000001 0.000000 0.000000 0.000000 -0.000009 10 0.000001 0.000000 0.000000 0.000000 -0.000009 11 -0.000239 -0.000228 1.000484 1.000438 0.000006 12 -0.000239 -0.000228 1.000484 1.000438 0.000006 13 0.000001 0.000001 -0.000492 -0.000492 0.000000 14 0.000001 0.000001 -0.000492 -0.000492 0.000000 15 0.000002 0.000002 0.000239 0.000239 0.000000 16 0.000002 0.000002 0.000239 0.000239 0.000000 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000561 -0.000494 -0.000555 0.000001 0.000001 2 -0.000561 -0.000494 -0.000555 0.000001 0.000001 3 0.995961 0.013285 0.005048 0.000000 0.000000 4 0.995961 0.013285 0.005048 0.000000 0.000000 5 0.005068 0.987678 0.995983 0.000009 0.000009 6 0.005068 0.987678 0.995983 0.000009 0.000009 7 -0.000488 -0.000002 0.000001 0.000000 0.000000 8 -0.000488 -0.000002 0.000001 0.000000 0.000000 9 -0.000007 -0.000484 -0.000499 0.000000 0.000000 10 -0.000007 -0.000484 -0.000499 0.000000 0.000000 11 0.000026 0.000009 0.000014 0.000239 0.000239 12 0.000026 0.000009 0.000014 0.000239 0.000239 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000008 0.000008 1.000717 1.000717 16 0.000000 0.000008 0.000008 1.000717 1.000717 17 0.000000 0.000000 0.000000 -0.000483 -0.000483 18 0.000000 0.000000 0.000000 -0.000483 -0.000483 19 0.000000 0.000000 0.000000 -0.000485 -0.000485 20 0.000000 0.000000 0.000000 -0.000485 -0.000485 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315422 0.258965 0.059936 0.105034 0.239611 2 0.315422 0.258965 0.059936 0.105034 0.239611 3 0.273158 0.059338 0.058819 0.425643 0.090482 4 0.273158 0.059338 0.058819 0.425643 0.090482 5 0.274098 0.075670 0.050550 0.339011 0.163712 6 0.274098 0.075670 0.050550 0.339011 0.163712 7 0.016561 0.004327 0.003684 0.064582 0.004423 8 0.016561 0.004327 0.003684 0.064582 0.004423 9 0.017903 0.008223 0.001074 0.050681 0.019119 10 0.017903 0.008223 0.001074 0.050681 0.019119 11 0.072067 0.326832 0.358735 0.006104 0.149832 12 0.072067 0.326832 0.358735 0.006104 0.149832 13 0.005415 0.032661 0.038700 0.000565 0.009094 14 0.005415 0.032661 0.038700 0.000565 0.009094 15 0.022167 0.198885 0.354004 0.005880 0.250028 16 0.022167 0.198885 0.354004 0.005880 0.250028 17 0.002189 0.020031 0.037307 0.001898 0.029863 18 0.002189 0.020031 0.037307 0.001898 0.029863 19 0.001019 0.015068 0.037192 0.000601 0.043836 20 0.001019 0.015068 0.037192 0.000601 0.043836 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.198842 0.230287 0.083689 0.123708 0.093812 2 0.198842 0.230287 0.083689 0.123708 0.093812 3 0.133122 0.267497 0.039554 0.168324 0.150690 4 0.133122 0.267497 0.039554 0.168324 0.150690 5 0.159902 0.232043 0.042496 0.215407 0.099909 6 0.159902 0.232043 0.042496 0.215407 0.099909 7 0.000934 0.124024 0.008398 0.043095 0.069720 8 0.000934 0.124024 0.008398 0.043095 0.069720 9 0.060648 0.032923 0.013867 0.106071 0.032078 10 0.060648 0.032923 0.013867 0.106071 0.032078 11 0.169942 0.039737 0.257095 0.089330 0.196124 12 0.169942 0.039737 0.257095 0.089330 0.196124 13 0.032338 0.005376 0.125629 0.055022 0.081086 14 0.032338 0.005376 0.125629 0.055022 0.081086 15 0.147088 0.043882 0.244036 0.117746 0.166404 16 0.147088 0.043882 0.244036 0.117746 0.166404 17 0.052407 0.001464 0.113845 0.036363 0.108741 18 0.052407 0.001464 0.113845 0.036363 0.108741 19 0.044778 0.022767 0.071390 0.044934 0.001436 20 0.044778 0.022767 0.071390 0.044934 0.001436 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.132201 0.094767 0.225415 0.007953 0.041877 2 0.132201 0.094767 0.225415 0.007953 0.041877 3 0.126827 0.222303 0.042786 0.023648 0.344734 4 0.126827 0.222303 0.042786 0.023648 0.344734 5 0.094232 0.187363 0.195029 0.062541 0.245331 6 0.094232 0.187363 0.195029 0.062541 0.245331 7 0.015834 0.189076 0.000057 0.000382 0.176659 8 0.015834 0.189076 0.000057 0.000382 0.176659 9 0.004418 0.180151 0.040774 0.037743 0.131690 10 0.004418 0.180151 0.040774 0.037743 0.131690 11 0.204211 0.038996 0.125355 0.239411 0.026635 12 0.204211 0.038996 0.125355 0.239411 0.026635 13 0.082493 0.006515 0.000360 0.080940 0.001518 14 0.082493 0.006515 0.000360 0.080940 0.001518 15 0.204638 0.051828 0.212363 0.351898 0.023240 16 0.204638 0.051828 0.212363 0.351898 0.023240 17 0.013827 0.001540 0.142326 -0.000054 0.008233 18 0.013827 0.001540 0.142326 -0.000054 0.008233 19 0.121318 0.027461 0.015536 0.195538 0.000085 20 0.121318 0.027461 0.015536 0.195538 0.000085 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.152050 0.031067 0.334072 0.174068 0.224710 2 0.152050 0.031067 0.334072 0.174068 0.224710 3 0.171907 0.096196 0.277917 0.008407 0.232275 4 0.171907 0.096196 0.277917 0.008407 0.232275 5 0.129066 0.065962 0.275311 0.060349 0.162615 6 0.129066 0.065962 0.275311 0.060349 0.162615 7 0.000836 0.061924 0.000000 0.002431 0.012935 8 0.000836 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0.000042 0.000026 0.000000 41 C 12 S 0.000022 -0.002586 -0.004175 -0.002206 0.000000 42 C 12 X 0.000043 -0.003816 -0.003304 -0.003830 0.000000 43 C 12 Y 0.000027 -0.002626 -0.001689 -0.001197 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000960 45 H 13 S 0.000000 0.000005 0.000010 -0.000001 0.000000 46 H 14 S -0.000001 0.000342 0.000207 0.000550 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000002 0.000006 0.000000 0.000000 53 C 16 S 0.000002 -0.000627 -0.001111 -0.000009 0.000000 54 C 16 X 0.000005 -0.000940 -0.001133 -0.000057 0.000000 55 C 16 Y 0.000001 -0.000117 -0.000312 -0.000180 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.001094 57 H 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 58 H 18 S 0.000008 -0.000733 -0.000772 -0.000272 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000015 0.000030 -0.000009 0.000000 31 32 33 34 35 31 H 7 S 0.602161 32 H 8 S 0.000002 0.602161 33 H 9 S -0.004394 -0.000037 0.601622 34 H 10 S -0.000037 -0.004394 0.000002 0.601622 35 C 11 S 0.000000 0.000014 0.000013 0.000000 2.070733 36 C 11 S -0.000004 -0.001603 -0.001434 -0.000005 -0.052243 37 C 11 X -0.000009 -0.001748 -0.001123 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000199 -0.000992 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000014 0.000000 0.000000 0.000013 0.000000 41 C 12 S -0.001603 -0.000004 -0.000005 -0.001434 0.000000 42 C 12 X -0.001748 -0.000009 -0.000012 -0.001123 0.000000 43 C 12 Y -0.000199 -0.000002 0.000001 -0.000992 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000597 0.000023 -0.000001 -0.006810 46 H 14 S 0.000597 0.000000 -0.000001 0.000023 0.000000 47 C 15 S 0.000000 0.000000 0.000010 0.000000 0.000000 48 C 15 S 0.000000 0.000008 -0.000868 0.000000 -0.003400 49 C 15 X 0.000000 0.000016 0.000020 0.000000 -0.004642 50 C 15 Y 0.000000 0.000003 -0.001028 0.000000 -0.004489 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000010 0.000000 53 C 16 S 0.000008 0.000000 0.000000 -0.000868 0.000000 54 C 16 X 0.000016 0.000000 0.000000 0.000020 0.000000 55 C 16 Y 0.000003 0.000000 0.000000 -0.001028 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000004 0.000001 -0.001051 0.000000 0.000159 58 H 18 S 0.000001 0.000004 0.000000 -0.001051 0.000000 59 H 19 S 0.000000 -0.000002 -0.000005 0.000000 0.000171 60 H 20 S -0.000002 0.000000 0.000000 -0.000005 0.000000 36 37 38 39 40 36 C 11 S 0.795027 37 C 11 X 0.000000 0.599720 38 C 11 Y 0.000000 0.000000 0.621928 39 C 11 Z 0.000000 0.000000 0.000000 0.782440 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070733 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052243 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.137316 0.017770 0.244532 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006810 47 C 15 S -0.003388 -0.004469 -0.004808 0.000000 0.000000 48 C 15 S 0.042869 0.057155 0.065916 0.000000 0.000000 49 C 15 X 0.061961 0.008152 0.066631 0.000000 0.000000 50 C 15 Y 0.059269 0.066430 0.008926 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.191842 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003400 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004642 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004489 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008794 -0.001256 -0.015891 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000159 59 H 19 S -0.009301 -0.014050 -0.001071 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000171 41 42 43 44 45 41 C 12 S 0.795027 42 C 12 X 0.000000 0.599720 43 C 12 Y 0.000000 0.000000 0.621928 44 C 12 Z 0.000000 0.000000 0.000000 0.782440 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.603144 46 H 14 S 0.137316 0.017770 0.244532 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000193 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011101 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001112 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016453 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003388 -0.004469 -0.004808 0.000000 0.000000 53 C 16 S 0.042869 0.057155 0.065916 0.000000 0.000000 54 C 16 X 0.061961 0.008152 0.066631 0.000000 0.000000 55 C 16 Y 0.059269 0.066430 0.008926 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.191842 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002130 58 H 18 S -0.008794 -0.001256 -0.015891 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004910 60 H 20 S -0.009301 -0.014050 -0.001071 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.603144 47 C 15 S 0.000000 2.070727 48 C 15 S 0.000000 -0.051735 0.782157 49 C 15 X 0.000000 0.000000 0.000000 0.615237 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.618336 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000193 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011101 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001112 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016453 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006772 0.136768 0.015497 0.246727 58 H 18 S 0.002130 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006931 0.141153 0.246201 0.013388 60 H 20 S -0.004910 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.817510 52 C 16 S 0.000000 2.070727 53 C 16 S 0.000000 -0.051735 0.782157 54 C 16 X 0.000000 0.000000 0.000000 0.615237 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.618336 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006772 0.136768 0.015497 0.246727 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006931 0.141153 0.246201 0.013388 56 57 58 59 60 56 C 16 Z 0.817510 57 H 17 S 0.000000 0.601575 58 H 18 S 0.000000 0.000000 0.601575 59 H 19 S 0.000000 -0.024761 0.000000 0.594535 60 H 20 S 0.000000 0.000000 -0.024761 0.000000 0.594535 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99266 1.98632 2 C 1 S 1.12099 1.02284 3 C 1 X 0.93762 0.98295 4 C 1 Y 0.95515 1.00755 5 C 1 Z 0.99134 0.99038 6 C 2 S 1.99266 1.98632 7 C 2 S 1.12099 1.02284 8 C 2 X 0.93762 0.98295 9 C 2 Y 0.95515 1.00755 10 C 2 Z 0.99134 0.99038 11 C 3 S 1.99277 1.98678 12 C 3 S 1.13199 1.02010 13 C 3 X 0.95933 1.01350 14 C 3 Y 0.97490 1.00945 15 C 3 Z 1.00438 1.00466 16 C 4 S 1.99277 1.98678 17 C 4 S 1.13199 1.02010 18 C 4 X 0.95933 1.01350 19 C 4 Y 0.97490 1.00945 20 C 4 Z 1.00438 1.00466 21 C 5 S 1.99277 1.98676 22 C 5 S 1.13121 1.01995 23 C 5 X 0.96808 1.01441 24 C 5 Y 0.96884 1.01118 25 C 5 Z 1.00224 1.00274 26 C 6 S 1.99277 1.98676 27 C 6 S 1.13121 1.01995 28 C 6 X 0.96808 1.01441 29 C 6 Y 0.96884 1.01118 30 C 6 Z 1.00224 1.00274 31 H 7 S 0.93928 0.97079 32 H 8 S 0.93928 0.97079 33 H 9 S 0.93732 0.96853 34 H 10 S 0.93732 0.96853 35 C 11 S 1.99286 1.98686 36 C 11 S 1.13717 1.02393 37 C 11 X 0.94513 0.99523 38 C 11 Y 0.98833 1.02413 39 C 11 Z 0.99548 0.99479 40 C 12 S 1.99286 1.98686 41 C 12 S 1.13717 1.02393 42 C 12 X 0.94513 0.99523 43 C 12 Y 0.98833 1.02413 44 C 12 Z 0.99548 0.99479 45 H 13 S 0.93756 0.96965 46 H 14 S 0.93756 0.96965 47 C 15 S 1.99294 1.98714 48 C 15 S 1.14908 1.02241 49 C 15 X 0.99011 1.02741 50 C 15 Y 0.98981 1.02859 51 C 15 Z 1.00657 1.00743 52 C 16 S 1.99294 1.98714 53 C 16 S 1.14908 1.02241 54 C 16 X 0.99011 1.02741 55 C 16 Y 0.98981 1.02859 56 C 16 Z 1.00657 1.00743 57 H 17 S 0.93826 0.96717 58 H 18 S 0.93826 0.96717 59 H 19 S 0.93582 0.96637 60 H 20 S 0.93582 0.96637 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7573374 2 -0.0101171 4.7573374 3 0.5044734 -0.0284183 4.7781909 4 -0.0284183 0.5044734 -0.0117319 4.7781909 5 -0.0298833 0.5018567 0.5159467 -0.0341115 4.7826422 6 0.5018567 -0.0298833 -0.0341115 0.5159467 -0.0127177 7 -0.0255089 0.0014009 0.3940580 0.0000363 -0.0269636 8 0.0014009 -0.0255089 0.0000363 0.3940580 0.0014498 9 0.0014491 -0.0259082 -0.0269061 0.0014725 0.3964191 10 -0.0259082 0.0014491 0.0014725 -0.0269061 0.0000478 11 0.0000141 0.4064116 0.0008090 -0.0278874 -0.0262088 12 0.4064116 0.0000141 -0.0278874 0.0008090 0.0008576 13 -0.0000007 -0.0255653 -0.0000169 -0.0032884 0.0010969 14 -0.0255653 -0.0000007 -0.0032884 -0.0000169 0.0000134 15 0.0000000 -0.0268369 0.0000282 0.0007156 -0.0055649 16 -0.0268369 0.0000000 0.0007156 0.0000282 -0.0000081 17 -0.0000006 -0.0043182 -0.0000049 0.0000210 -0.0017686 18 -0.0043182 -0.0000006 0.0000210 -0.0000049 -0.0000008 19 0.0000000 0.0013802 0.0000001 -0.0000158 0.0000366 20 0.0013802 0.0000000 -0.0000158 0.0000001 0.0000001 6 7 8 9 10 6 4.7826422 7 0.0014498 0.6021607 8 -0.0269636 0.0000021 0.6021607 9 0.0000478 -0.0043939 -0.0000370 0.6016219 10 0.3964191 -0.0000370 -0.0043939 0.0000020 0.6016219 11 0.0008576 -0.0000158 -0.0035358 -0.0035366 -0.0000160 12 -0.0262088 -0.0035358 -0.0000158 -0.0000160 -0.0035366 13 0.0000134 0.0000004 0.0005971 0.0000233 -0.0000011 14 0.0010969 0.0005971 0.0000004 -0.0000011 0.0000233 15 -0.0000081 0.0000003 0.0000267 -0.0018655 0.0000001 16 -0.0055649 0.0000267 0.0000003 0.0000001 -0.0018655 17 -0.0000008 0.0000044 0.0000010 -0.0010513 0.0000000 18 -0.0017686 0.0000010 0.0000044 0.0000000 -0.0010513 19 0.0000001 0.0000000 -0.0000017 -0.0000049 0.0000000 20 0.0000366 -0.0000017 0.0000000 0.0000000 -0.0000049 11 12 13 14 15 11 4.7653606 12 0.0000001 4.7653606 13 0.3928081 0.0000000 0.6031442 14 0.0000000 0.3928081 0.0000000 0.6031442 15 0.6039528 0.0000000 -0.0284724 0.0000000 4.8004983 16 0.0000000 0.6039528 0.0000000 -0.0284724 0.0000000 17 -0.0257826 0.0000000 0.0021301 0.0000000 0.3922199 18 0.0000000 -0.0257826 0.0000000 0.0021301 0.0000000 19 -0.0242510 0.0000000 -0.0049096 0.0000000 0.3938113 20 0.0000000 -0.0242510 0.0000000 -0.0049096 0.0000000 16 17 18 19 20 16 4.8004983 17 0.0000000 0.6015749 18 0.3922199 0.0000000 0.6015749 19 0.0000000 -0.0247608 0.0000000 0.5945348 20 0.3938113 0.0000000 -0.0247608 0.0000000 0.5945348 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997766 5.990055 1 C 5.997766 0.002234 5.990055 0.009945 2 C 5.997766 5.990055 2 C 5.997766 0.002234 5.990055 0.009945 3 C 6.063371 6.034475 3 C 6.063371 -0.063371 6.034475 -0.034475 4 C 6.063371 6.034475 4 C 6.063371 -0.063371 6.034475 -0.034475 5 C 6.063140 6.035049 5 C 6.063140 -0.063140 6.035049 -0.035049 6 C 6.063140 6.035049 6 C 6.063140 -0.063140 6.035049 -0.035049 7 H 0.939281 0.970793 7 H 0.939281 0.060719 0.970793 0.029207 8 H 0.939281 0.970793 8 H 0.939281 0.060719 0.970793 0.029207 9 H 0.937315 0.968528 9 H 0.937315 0.062685 0.968528 0.031472 10 H 0.937315 0.968528 10 H 0.937315 0.062685 0.968528 0.031472 11 C 6.058980 6.024939 11 C 6.058980 -0.058980 6.024939 -0.024939 12 C 6.058980 6.024939 12 C 6.058980 -0.058980 6.024939 -0.024939 13 H 0.937559 0.969648 13 H 0.937559 0.062441 0.969648 0.030352 14 H 0.937559 0.969648 14 H 0.937559 0.062441 0.969648 0.030352 15 C 6.128505 6.072970 15 C 6.128505 -0.128505 6.072970 -0.072970 16 C 6.128505 6.072970 16 C 6.128505 -0.128505 6.072970 -0.072970 17 H 0.938263 0.967170 17 H 0.938263 0.061737 0.967170 0.032830 18 H 0.938263 0.967170 18 H 0.938263 0.061737 0.967170 0.032830 19 H 0.935819 0.966373 19 H 0.935819 0.064181 0.966373 0.033627 20 H 0.935819 0.966373 20 H 0.935819 0.064181 0.966373 0.033627 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.833 0.105 1 3 1.391 1.393 1 6 1.398 1.389 1 12 1.489 1.036 2 4 1.391 1.393 2 5 1.398 1.389 2 11 1.489 1.036 3 4 2.763 0.103 3 5 1.382 1.456 3 7 1.086 0.970 4 6 1.382 1.456 4 8 1.086 0.970 5 6 2.744 0.108 5 9 1.078 0.968 6 10 1.078 0.968 11 13 1.083 0.968 11 15 1.315 1.942 12 14 1.083 0.968 12 16 1.315 1.942 15 17 1.084 0.972 15 19 1.082 0.976 16 18 1.084 0.972 16 20 1.082 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.981 3.981 0.000 2 C 3.981 3.981 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.977 3.977 0.000 12 C 3.977 3.977 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 56.8 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 66.3 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.65% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 56.8 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 66.3 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.65% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.65 , TOTAL = 57.5 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 67.3 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 70.75%, TOTAL = 85.45% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22173 BLOCKS, COMPUTED 32137 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.58 , TOTAL = 60.0 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 2.60 , TOTAL = 69.9 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 85.96% NSERCH= 10 ENERGY= -379.7754641 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0051080 0.0095642 0.0000000 2 C 6.0 0.0051080 -0.0095642 0.0000000 3 C 6.0 -0.0036072 -0.0069218 0.0000000 4 C 6.0 0.0036072 0.0069218 0.0000000 5 C 6.0 0.0013191 0.0032228 0.0000000 6 C 6.0 -0.0013191 -0.0032228 0.0000000 7 H 1.0 0.0018166 0.0032893 0.0000000 8 H 1.0 -0.0018166 -0.0032893 0.0000000 9 H 1.0 0.0002260 -0.0026336 0.0000000 10 H 1.0 -0.0002260 0.0026336 0.0000000 11 C 6.0 -0.0060417 -0.0018847 0.0000000 12 C 6.0 0.0060417 0.0018847 0.0000000 13 H 1.0 0.0001577 0.0011649 0.0000000 14 H 1.0 -0.0001577 -0.0011649 0.0000000 15 C 6.0 -0.0011368 -0.0036043 0.0000000 16 C 6.0 0.0011368 0.0036043 0.0000000 17 H 1.0 -0.0033476 0.0041722 0.0000000 18 H 1.0 0.0033476 -0.0041722 0.0000000 19 H 1.0 0.0014122 0.0025988 0.0000000 20 H 1.0 -0.0014122 -0.0025988 0.0000000 MAXIMUM GRADIENT = 0.0095642 RMS GRADIENT = 0.0031875 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005865688 PREDICTED ENERGY CHANGE WAS -0.0006451690 RATIO= 0.909 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.152399 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00352690 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 1NSERCH= 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3849105373 -0.2595778436 0.0000000000 C 6.0 0.4612751434 -1.3048786659 0.0000000000 C 6.0 -0.8920181171 -1.0472028100 0.0000000000 H 1.0 0.7908275295 -2.3332421135 0.0000000000 H 1.0 -1.5760051514 -1.8752464713 0.0000000000 C 6.0 -2.8586715850 0.5333241523 0.0000000000 H 1.0 -3.1156828116 1.5914452771 0.0000000000 C 6.0 -3.7917858597 -0.3914146611 0.0000000000 H 1.0 -3.5642235547 -1.4352747061 0.0000000000 H 1.0 -4.8467695839 -0.1422222069 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3849105373 0.2595778436 0.0000000000 C 6.0 1.3849105373 -0.2595778436 0.0000000000 C 6.0 -0.4612751434 1.3048786659 0.0000000000 C 6.0 0.4612751434 -1.3048786659 0.0000000000 C 6.0 0.8920181171 1.0472028100 0.0000000000 C 6.0 -0.8920181171 -1.0472028100 0.0000000000 H 1.0 -0.7908275295 2.3332421135 0.0000000000 H 1.0 0.7908275295 -2.3332421135 0.0000000000 H 1.0 1.5760051514 1.8752464713 0.0000000000 H 1.0 -1.5760051514 -1.8752464713 0.0000000000 C 6.0 2.8586715850 -0.5333241523 0.0000000000 C 6.0 -2.8586715850 0.5333241523 0.0000000000 H 1.0 3.1156828116 -1.5914452771 0.0000000000 H 1.0 -3.1156828116 1.5914452771 0.0000000000 C 6.0 3.7917858597 0.3914146611 0.0000000000 C 6.0 -3.7917858597 -0.3914146611 0.0000000000 H 1.0 3.5642235547 1.4352747061 0.0000000000 H 1.0 -3.5642235547 -1.4352747061 0.0000000000 H 1.0 4.8467695839 0.1422222069 0.0000000000 H 1.0 -4.8467695839 -0.1422222069 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8180545 * 1.3949036 * 2.4199020 * 2 C 2.8180545 * 0.0000000 2.4199020 * 1.3949036 * 3 C 1.3949036 * 2.4199020 * 0.0000000 2.7680196 * 4 C 2.4199020 * 1.3949036 * 2.7680196 * 0.0000000 5 C 2.4093064 * 1.3966455 * 1.3776064 * 2.3911978 * 6 C 1.3966455 * 2.4093064 * 2.3911978 * 1.3776064 * 7 H 2.1570856 * 3.3847528 1.0798778 * 3.8475556 8 H 3.3847528 2.1570856 * 3.8475556 1.0798778 * 9 H 3.3730412 2.1433600 * 2.1156159 * 3.3698396 10 H 2.1433600 * 3.3730412 3.3698396 2.1156159 * 11 C 4.3170224 1.4989692 * 3.7948697 2.5184928 * 12 C 1.4989692 * 4.3170224 2.5184928 * 3.7948697 13 H 4.8663772 2.1839056 * 4.6025341 2.6698315 * 14 H 2.1839056 * 4.8663772 2.6698315 * 4.6025341 15 C 5.1783749 2.4933592 * 4.3500511 3.7376079 16 C 2.4933592 * 5.1783749 3.7376079 4.3500511 17 H 5.0868646 2.7607844 * 4.0276101 4.1396533 18 H 2.7607844 * 5.0868646 4.1396533 4.0276101 19 H 6.2327850 3.4850985 5.4338852 4.6180799 20 H 3.4850985 6.2327850 4.6180799 5.4338852 C C H H 1 C 2.4093064 * 1.3966455 * 2.1570856 * 3.3847528 2 C 1.3966455 * 2.4093064 * 3.3847528 2.1570856 * 3 C 1.3776064 * 2.3911978 * 1.0798778 * 3.8475556 4 C 2.3911978 * 1.3776064 * 3.8475556 1.0798778 * 5 C 0.0000000 2.7512398 * 2.1179864 * 3.3819591 6 C 2.7512398 * 0.0000000 3.3819591 2.1179864 * 7 H 2.1179864 * 3.3819591 0.0000000 4.9272414 8 H 3.3819591 2.1179864 * 4.9272414 0.0000000 9 H 1.0740086 * 3.8251600 2.4107378 * 4.2811073 10 H 3.8251600 1.0740086 * 4.2811073 2.4107378 * 11 C 2.5230520 * 3.7857291 4.6406946 2.7414747 * 12 C 3.7857291 2.5230520 * 2.7414747 * 4.6406946 13 H 3.4506736 4.0444859 5.5375079 2.4403308 * 14 H 4.0444859 3.4506736 2.4403308 * 5.5375079 15 C 2.9729970 * 4.8997592 4.9770513 4.0533326 16 C 4.8997592 2.9729970 * 4.0533326 4.9770513 17 H 2.7002373 * 5.1010572 4.4466634 4.6790431 18 H 5.1010572 2.7002373 * 4.6790431 4.4466634 19 H 4.0569754 5.8607522 6.0483940 4.7516933 20 H 5.8607522 4.0569754 4.7516933 6.0483940 H H C C 1 C 3.3730412 2.1433600 * 4.3170224 1.4989692 * 2 C 2.1433600 * 3.3730412 1.4989692 * 4.3170224 3 C 2.1156159 * 3.3698396 3.7948697 2.5184928 * 4 C 3.3698396 2.1156159 * 2.5184928 * 3.7948697 5 C 1.0740086 * 3.8251600 2.5230520 * 3.7857291 6 C 3.8251600 1.0740086 * 3.7857291 2.5230520 * 7 H 2.4107378 * 4.2811073 4.6406946 2.7414747 * 8 H 4.2811073 2.4107378 * 2.7414747 * 4.6406946 9 H 0.0000000 4.8991189 2.7288176 * 4.6332616 10 H 4.8991189 0.0000000 4.6332616 2.7288176 * 11 C 2.7288176 * 4.6332616 0.0000000 5.8159910 12 C 4.6332616 2.7288176 * 5.8159910 0.0000000 13 H 3.7932254 4.7002637 1.0888871 * 6.3409428 14 H 4.7002637 3.7932254 6.3409428 1.0888871 * 15 C 2.6667285 * 5.8267429 1.3137139 * 6.6519713 16 C 5.8267429 2.6667285 * 6.6519713 1.3137139 * 17 H 2.0363172 * 6.1140413 2.0912162 * 6.4859153 18 H 6.1140413 2.0363172 * 6.4859153 2.0912162 * 19 H 3.7015231 6.7321776 2.0997373 * 7.7153603 20 H 6.7321776 3.7015231 7.7153603 2.0997373 * H H C C 1 C 4.8663772 2.1839056 * 5.1783749 2.4933592 * 2 C 2.1839056 * 4.8663772 2.4933592 * 5.1783749 3 C 4.6025341 2.6698315 * 4.3500511 3.7376079 4 C 2.6698315 * 4.6025341 3.7376079 4.3500511 5 C 3.4506736 4.0444859 2.9729970 * 4.8997592 6 C 4.0444859 3.4506736 4.8997592 2.9729970 * 7 H 5.5375079 2.4403308 * 4.9770513 4.0533326 8 H 2.4403308 * 5.5375079 4.0533326 4.9770513 9 H 3.7932254 4.7002637 2.6667285 * 5.8267429 10 H 4.7002637 3.7932254 5.8267429 2.6667285 * 11 C 1.0888871 * 6.3409428 1.3137139 * 6.6519713 12 C 6.3409428 1.0888871 * 6.6519713 1.3137139 * 13 H 0.0000000 6.9971930 2.0949580 * 7.0109341 14 H 6.9971930 0.0000000 7.0109341 2.0949580 * 15 C 2.0949580 * 7.0109341 0.0000000 7.6238692 16 C 7.0109341 2.0949580 * 7.6238692 0.0000000 17 H 3.0597749 6.6817317 1.0683765 * 7.5794240 18 H 6.6817317 3.0597749 7.5794240 1.0683765 * 19 H 2.4499519 * 8.0932624 1.0840145 * 8.6550222 20 H 8.0932624 2.4499519 * 8.6550222 1.0840145 * H H H H 1 C 5.0868646 2.7607844 * 6.2327850 3.4850985 2 C 2.7607844 * 5.0868646 3.4850985 6.2327850 3 C 4.0276101 4.1396533 5.4338852 4.6180799 4 C 4.1396533 4.0276101 4.6180799 5.4338852 5 C 2.7002373 * 5.1010572 4.0569754 5.8607522 6 C 5.1010572 2.7002373 * 5.8607522 4.0569754 7 H 4.4466634 4.6790431 6.0483940 4.7516933 8 H 4.6790431 4.4466634 4.7516933 6.0483940 9 H 2.0363172 * 6.1140413 3.7015231 6.7321776 10 H 6.1140413 2.0363172 * 6.7321776 3.7015231 11 C 2.0912162 * 6.4859153 2.0997373 * 7.7153603 12 C 6.4859153 2.0912162 * 7.7153603 2.0997373 * 13 H 3.0597749 6.6817317 2.4499519 * 8.0932624 14 H 6.6817317 3.0597749 8.0932624 2.4499519 * 15 C 1.0683765 * 7.5794240 1.0840145 * 8.6550222 16 C 7.5794240 1.0683765 * 8.6550222 1.0840145 * 17 H 0.0000000 7.6847129 1.8212383 * 8.5576458 18 H 7.6847129 0.0000000 8.5576458 1.8212383 * 19 H 1.8212383 * 8.5576458 0.0000000 9.6977116 20 H 8.5576458 1.8212383 * 9.6977116 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000375 0.000987 -0.000185 0.000000 7 C 2 S 0.000375 0.024664 0.039183 -0.007344 0.000000 8 C 2 X -0.000987 -0.039183 -0.057559 0.012564 0.000000 9 C 2 Y 0.000185 0.007344 0.012564 0.007116 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009471 11 C 3 S 0.000001 0.037972 0.041684 0.047175 0.000000 12 C 3 S 0.037972 0.367200 0.258064 0.292057 0.000000 13 C 3 X -0.041684 -0.258064 -0.023116 -0.269485 0.000000 14 C 3 Y -0.047175 -0.292057 -0.269485 -0.089980 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.215003 16 C 4 S 0.000000 0.001818 0.003198 -0.002710 0.000000 17 C 4 S 0.001818 0.060796 0.068297 -0.057875 0.000000 18 C 4 X -0.003198 -0.068297 -0.059251 0.071766 0.000000 19 C 4 Y 0.002710 0.057875 0.071766 -0.035376 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025439 21 C 5 S 0.000000 0.001890 0.004100 0.001418 0.000000 22 C 5 S 0.001890 0.062179 0.086297 0.029851 0.000000 23 C 5 X -0.004100 -0.086297 -0.106230 -0.045769 0.000000 24 C 5 Y -0.001418 -0.029851 -0.045769 0.010251 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.026083 26 C 6 S 0.000001 0.037813 0.022125 -0.058658 0.000000 27 C 6 S 0.037813 0.366326 0.137320 -0.364070 0.000000 28 C 6 X -0.022125 -0.137320 0.146776 0.179092 0.000000 29 C 6 Y 0.058658 0.364070 0.179092 -0.260492 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214326 31 H 7 S 0.005404 0.097057 0.034495 0.120407 0.000000 32 H 8 S 0.000103 0.006917 0.007335 -0.008742 0.000000 33 H 9 S 0.000108 0.007120 0.010291 0.005615 0.000000 34 H 10 S 0.005595 0.099514 -0.011413 -0.127496 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000307 0.000662 -0.000124 0.000000 37 C 11 X 0.000000 -0.000662 -0.001348 0.000270 0.000000 38 C 11 Y 0.000000 0.000124 0.000270 0.000048 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000099 40 C 12 S 0.000000 0.029468 -0.048331 0.008977 0.000000 41 C 12 S 0.029468 0.317088 -0.345661 0.064205 0.000000 42 C 12 X 0.048331 0.345661 -0.303173 0.089290 0.000000 43 C 12 Y -0.008977 -0.064205 0.089290 0.160947 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.177533 45 H 13 S 0.000000 0.000093 0.000185 -0.000076 0.000000 46 H 14 S 0.005046 0.092401 -0.095100 0.073181 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000012 0.000030 0.000001 0.000000 49 C 15 X 0.000000 -0.000030 -0.000075 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001383 -0.003169 -0.000857 0.000000 53 C 16 S 0.001383 0.051907 -0.075129 -0.020320 0.000000 54 C 16 X 0.003169 0.075129 -0.098046 -0.032293 0.000000 55 C 16 Y 0.000857 0.020320 -0.032293 0.012616 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.021350 57 H 17 S 0.000000 0.000044 0.000095 0.000022 0.000000 58 H 18 S 0.000956 0.029249 -0.033987 -0.026431 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000069 0.005380 -0.008971 -0.001041 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001818 -0.003198 0.002710 0.000000 12 C 3 S 0.001818 0.060796 -0.068297 0.057875 0.000000 13 C 3 X 0.003198 0.068297 -0.059251 0.071766 0.000000 14 C 3 Y -0.002710 -0.057875 0.071766 -0.035376 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025439 16 C 4 S 0.000001 0.037972 -0.041684 -0.047175 0.000000 17 C 4 S 0.037972 0.367200 -0.258064 -0.292057 0.000000 18 C 4 X 0.041684 0.258064 -0.023116 -0.269485 0.000000 19 C 4 Y 0.047175 0.292057 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 60.2 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 70.0 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.99% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 275 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4816 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4816 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1337 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4309 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4309 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4803 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4803 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4803 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3546 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2701 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2701 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3471 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3471 SCHWARZ INEQUALITY TEST SKIPPED 21498 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355033 72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.27 , TOTAL = 61.4 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 1.54 , TOTAL = 71.5 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 82.59%, TOTAL = 85.92% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.4777065201 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.775638751 -379.775638751 0.006468295 0.002557104 2 1 0 -379.775890850 -0.000252100 0.002896493 0.000901572 3 2 0 -379.775911859 -0.000021009 0.001056081 0.000382067 4 3 0 -379.775913915 -0.000002056 0.000098676 0.000055277 5 4 0 -379.775913968 -0.000000053 0.000087198 0.000019702 6 5 0 -379.775913978 -0.000000010 0.000019599 0.000004154 7 6 0 -379.775913978 0.000000000 0.000004761 0.000001366 8 7 0 -379.775913978 0.000000000 0.000000936 0.000000322 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7759139782 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0400 -11.0399 -11.0330 -11.0330 -11.0284 BU AG BU AG BU 1 C 1 S 0.701321 0.701402 -0.012510 0.013038 -0.007751 2 C 1 S 0.025722 0.025646 0.003725 -0.003677 -0.004766 3 C 1 X 0.000864 0.000633 -0.002965 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0.193706 0.425285 -0.417228 24 C 5 Y 0.252833 -0.006538 -0.107240 -0.463895 -0.510684 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S -0.032034 -0.018449 0.023988 -0.006799 0.055824 27 C 6 S 0.228885 0.140974 -0.186708 0.047479 -0.427997 28 C 6 X 0.226095 0.475102 0.193706 -0.425285 -0.417228 29 C 6 Y -0.252833 0.006538 -0.107240 0.463895 -0.510684 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S -0.170703 0.024082 -0.044349 -0.026083 -0.269696 32 H 8 S -0.170703 0.024082 0.044349 -0.026083 0.269696 33 H 9 S -0.153176 0.202962 -0.075046 0.045935 0.295102 34 H 10 S -0.153176 0.202962 0.075046 0.045935 -0.295102 35 C 11 S -0.040123 -0.047978 -0.063921 -0.029738 0.015218 36 C 11 S 0.285562 0.401892 0.519910 0.253729 -0.096523 37 C 11 X -0.252148 0.637565 0.447230 0.272814 0.311836 38 C 11 Y 0.532606 0.237677 0.656854 0.450172 -0.037215 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.040123 -0.047978 0.063921 -0.029738 -0.015218 41 C 12 S 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-0.028059 0.145273 59 H 19 S -0.316072 0.069444 -0.097140 -0.053257 0.058978 60 H 20 S -0.316072 0.069444 0.097140 -0.053257 -0.058978 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.80 , TOTAL = 62.2 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.84 , TOTAL = 72.4 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 95.38%, TOTAL = 86.03% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1414.8480786758 TWO ELECTRON ENERGY = 581.5944581774 NUCLEAR REPULSION ENERGY = 453.4777065201 ------------------ TOTAL ENERGY = -379.7759139782 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.5944581774 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1791.6909021993 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.4777065201 ------------------ TOTAL POTENTIAL ENERGY = -756.6187375017 TOTAL KINETIC ENERGY = 376.8428235234 VIRIAL RATIO (V/T) = 2.0077833258 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6591629256 BARE H ENERGY= -1414.8480786758 ELECTRONIC ENERGY = -833.2536208007 KINETIC ENERGY= 376.8428235234 N-N REPULSION= 453.4777065201 TOTAL ENERGY= -379.7759142806 SIGMA PART(1+2)= -750.3696149095 (K,V1,2)= 364.3494428755 -1616.8491674679 502.1301096828 PI PART(1+2)= -82.8840058912 (K,V1,2)= 12.4933806479 -174.8417347314 79.4643481923 SIGMA SKELETON, ERROR= -296.8919083894 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001048 1.001227 -0.000128 -0.000098 -0.000441 2 1.001048 1.001227 -0.000128 -0.000098 -0.000441 3 -0.000445 -0.000547 0.000005 0.000020 0.981850 4 -0.000445 -0.000547 0.000005 0.000020 0.981850 5 -0.000477 -0.000571 0.000004 0.000014 0.019082 6 -0.000477 -0.000571 0.000004 0.000014 0.019082 7 0.000000 0.000000 0.000000 0.000000 -0.000482 8 0.000000 0.000000 0.000000 0.000000 -0.000482 9 0.000001 0.000000 0.000000 0.000000 -0.000013 10 0.000001 0.000000 0.000000 0.000000 -0.000013 11 -0.000129 -0.000109 1.000441 1.000386 0.000005 12 -0.000129 -0.000109 1.000441 1.000386 0.000005 13 0.000001 0.000001 -0.000481 -0.000481 0.000000 14 0.000001 0.000001 -0.000481 -0.000481 0.000000 15 0.000002 0.000002 0.000161 0.000161 0.000000 16 0.000002 0.000002 0.000161 0.000161 0.000000 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000566 -0.000468 -0.000546 0.000001 0.000001 2 -0.000566 -0.000468 -0.000546 0.000001 0.000001 3 0.992501 0.019069 0.008520 0.000000 0.000000 4 0.992501 0.019069 0.008520 0.000000 0.000000 5 0.008545 0.981875 0.992510 0.000006 0.000006 6 0.008545 0.981875 0.992510 0.000006 0.000006 7 -0.000498 -0.000004 0.000000 0.000000 0.000000 8 -0.000498 -0.000004 0.000000 0.000000 0.000000 9 -0.000009 -0.000486 -0.000503 0.000000 0.000000 10 -0.000009 -0.000486 -0.000503 0.000000 0.000000 11 0.000027 0.000009 0.000013 0.000156 0.000156 12 0.000027 0.000009 0.000013 0.000156 0.000156 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000000 0.000006 0.000005 1.000829 1.000829 16 0.000000 0.000006 0.000005 1.000829 1.000829 17 0.000000 0.000000 0.000000 -0.000512 -0.000512 18 0.000000 0.000000 0.000000 -0.000512 -0.000512 19 0.000000 0.000000 0.000000 -0.000483 -0.000483 20 0.000000 0.000000 0.000000 -0.000483 -0.000483 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.313400 0.253284 0.057084 0.102375 0.244729 2 0.313400 0.253284 0.057084 0.102375 0.244729 3 0.275618 0.057176 0.055698 0.422926 0.095232 4 0.275618 0.057176 0.055698 0.422926 0.095232 5 0.278014 0.075550 0.048217 0.347139 0.156384 6 0.278014 0.075550 0.048217 0.347139 0.156384 7 0.017041 0.004235 0.003531 0.064497 0.005684 8 0.017041 0.004235 0.003531 0.064497 0.005684 9 0.018297 0.008341 0.001069 0.051739 0.017900 10 0.018297 0.008341 0.001069 0.051739 0.017900 11 0.068412 0.327189 0.359201 0.005063 0.146782 12 0.068412 0.327189 0.359201 0.005063 0.146782 13 0.005177 0.032487 0.037527 0.000774 0.007553 14 0.005177 0.032487 0.037527 0.000774 0.007553 15 0.020958 0.204445 0.359720 0.003743 0.249784 16 0.020958 0.204445 0.359720 0.003743 0.249784 17 0.002113 0.021494 0.039963 0.001398 0.032276 18 0.002113 0.021494 0.039963 0.001398 0.032276 19 0.000970 0.015797 0.037990 0.000346 0.043677 20 0.000970 0.015797 0.037990 0.000346 0.043677 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.198492 0.229176 0.082035 0.124546 0.093493 2 0.198492 0.229176 0.082035 0.124546 0.093493 3 0.133473 0.272310 0.039251 0.165911 0.148580 4 0.133473 0.272310 0.039251 0.165911 0.148580 5 0.158992 0.233595 0.042947 0.216806 0.100177 6 0.158992 0.233595 0.042947 0.216806 0.100177 7 0.000775 0.128830 0.008615 0.041803 0.067273 8 0.000775 0.128830 0.008615 0.041803 0.067273 9 0.060198 0.032355 0.013653 0.109117 0.031680 10 0.060198 0.032355 0.013653 0.109117 0.031680 11 0.171220 0.036679 0.259512 0.089764 0.192329 12 0.171220 0.036679 0.259512 0.089764 0.192329 13 0.034117 0.005117 0.126944 0.053938 0.074414 14 0.034117 0.005117 0.126944 0.053938 0.074414 15 0.145554 0.039833 0.242778 0.117093 0.176047 16 0.145554 0.039833 0.242778 0.117093 0.176047 17 0.053953 0.001599 0.118514 0.039193 0.113521 18 0.053953 0.001599 0.118514 0.039193 0.113521 19 0.043226 0.020506 0.065750 0.041830 0.002486 20 0.043226 0.020506 0.065750 0.041830 0.002486 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.129800 0.099853 0.215201 0.007601 0.039156 2 0.129800 0.099853 0.215201 0.007601 0.039156 3 0.129113 0.228463 0.039374 0.023595 0.337447 4 0.129113 0.228463 0.039374 0.023595 0.337447 5 0.096549 0.180798 0.197105 0.060991 0.251430 6 0.096549 0.180798 0.197105 0.060991 0.251430 7 0.020137 0.188951 0.000001 0.000329 0.169707 8 0.020137 0.188951 0.000001 0.000329 0.169707 9 0.006162 0.171336 0.046876 0.036482 0.135106 10 0.006162 0.171336 0.046876 0.036482 0.135106 11 0.198355 0.039896 0.116603 0.237127 0.025237 12 0.198355 0.039896 0.116603 0.237127 0.025237 13 0.078843 0.004172 0.001339 0.080381 0.000454 14 0.078843 0.004172 0.001339 0.080381 0.000454 15 0.204801 0.056840 0.217763 0.354736 0.029053 16 0.204801 0.056840 0.217763 0.354736 0.029053 17 0.013290 0.003281 0.143552 -0.000062 0.012343 18 0.013290 0.003281 0.143552 -0.000062 0.012343 19 0.122950 0.026410 0.022186 0.198819 0.000068 20 0.122950 0.026410 0.022186 0.198819 0.000068 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.147982 0.029483 0.332077 0.192929 0.238568 2 0.147982 0.029483 0.332077 0.192929 0.238568 3 0.172141 0.099395 0.280217 0.011716 0.233291 4 0.172141 0.099395 0.280217 0.011716 0.233291 5 0.130247 0.068872 0.279473 0.055123 0.172039 6 0.130247 0.068872 0.279473 0.055123 0.172039 7 0.001094 0.061561 0.000000 0.003091 0.043801 8 0.001094 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0.000000 0.000000 -0.052552 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.136862 0.015834 0.245684 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006706 47 C 15 S -0.003402 -0.004512 -0.004725 0.000000 0.000000 48 C 15 S 0.043171 0.057501 0.064403 0.000000 0.000000 49 C 15 X 0.063903 0.008856 0.066919 0.000000 0.000000 50 C 15 Y 0.058804 0.065943 0.008043 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192292 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003423 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004761 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004470 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008883 -0.001298 -0.015726 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000162 59 H 19 S -0.009679 -0.014414 -0.001023 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000177 41 42 43 44 45 41 C 12 S 0.800029 42 C 12 X 0.000000 0.600410 43 C 12 Y 0.000000 0.000000 0.620851 44 C 12 Z 0.000000 0.000000 0.000000 0.778669 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.605510 46 H 14 S 0.136862 0.015834 0.245684 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000184 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.010639 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001118 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.015862 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003402 -0.004512 -0.004725 0.000000 0.000000 53 C 16 S 0.043171 0.057501 0.064403 0.000000 0.000000 54 C 16 X 0.063903 0.008856 0.066919 0.000000 0.000000 55 C 16 Y 0.058804 0.065943 0.008043 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192292 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002102 58 H 18 S -0.008883 -0.001298 -0.015726 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.004971 60 H 20 S -0.009679 -0.014414 -0.001023 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.605510 47 C 15 S 0.000000 2.070677 48 C 15 S 0.000000 -0.051419 0.776743 49 C 15 X 0.000000 0.000000 0.000000 0.616132 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617805 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000184 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.010639 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001118 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.015862 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.007162 0.139874 0.013656 0.249136 58 H 18 S 0.002102 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006839 0.140092 0.244387 0.015823 60 H 20 S -0.004971 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.821654 52 C 16 S 0.000000 2.070677 53 C 16 S 0.000000 -0.051419 0.776743 54 C 16 X 0.000000 0.000000 0.000000 0.616132 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617805 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.007162 0.139874 0.013656 0.249136 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006839 0.140092 0.244387 0.015823 56 57 58 59 60 56 C 16 Z 0.821654 57 H 17 S 0.000000 0.594309 58 H 18 S 0.000000 0.000000 0.594309 59 H 19 S 0.000000 -0.024696 0.000000 0.595658 60 H 20 S 0.000000 0.000000 -0.024696 0.000000 0.595658 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12398 1.02631 3 C 1 X 0.93618 0.98126 4 C 1 Y 0.95354 1.00608 5 C 1 Z 0.99029 0.98951 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12398 1.02631 8 C 2 X 0.93618 0.98126 9 C 2 Y 0.95354 1.00608 10 C 2 Z 0.99029 0.98951 11 C 3 S 1.99277 1.98680 12 C 3 S 1.13123 1.01886 13 C 3 X 0.96065 1.01483 14 C 3 Y 0.97585 1.01034 15 C 3 Z 1.00428 1.00450 16 C 4 S 1.99277 1.98680 17 C 4 S 1.13123 1.01886 18 C 4 X 0.96065 1.01483 19 C 4 Y 0.97585 1.01034 20 C 4 Z 1.00428 1.00450 21 C 5 S 1.99276 1.98680 22 C 5 S 1.12923 1.01730 23 C 5 X 0.96975 1.01636 24 C 5 Y 0.97068 1.01268 25 C 5 Z 1.00263 1.00300 26 C 6 S 1.99276 1.98680 27 C 6 S 1.12923 1.01730 28 C 6 X 0.96975 1.01636 29 C 6 Y 0.97068 1.01268 30 C 6 Z 1.00263 1.00300 31 H 7 S 0.93806 0.97000 32 H 8 S 0.93806 0.97000 33 H 9 S 0.93637 0.96807 34 H 10 S 0.93637 0.96807 35 C 11 S 1.99290 1.98685 36 C 11 S 1.14025 1.02766 37 C 11 X 0.94359 0.99353 38 C 11 Y 0.98688 1.02217 39 C 11 Z 0.99152 0.99100 40 C 12 S 1.99290 1.98685 41 C 12 S 1.14025 1.02766 42 C 12 X 0.94359 0.99353 43 C 12 Y 0.98688 1.02217 44 C 12 Z 0.99152 0.99100 45 H 13 S 0.93887 0.97054 46 H 14 S 0.93887 0.97054 47 C 15 S 1.99292 1.98718 48 C 15 S 1.14626 1.01863 49 C 15 X 0.99056 1.02836 50 C 15 Y 0.99313 1.03169 51 C 15 Z 1.01129 1.01199 52 C 16 S 1.99292 1.98718 53 C 16 S 1.14626 1.01863 54 C 16 X 0.99056 1.02836 55 C 16 Y 0.99313 1.03169 56 C 16 Z 1.01129 1.01199 57 H 17 S 0.93501 0.96522 58 H 18 S 0.93501 0.96522 59 H 19 S 0.93590 0.96618 60 H 20 S 0.93590 0.96618 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7606321 2 -0.0107054 4.7606321 3 0.5036515 -0.0289679 4.7782671 4 -0.0289679 0.5036515 -0.0115872 4.7782671 5 -0.0301880 0.5024885 0.5167467 -0.0332694 4.7806618 6 0.5024885 -0.0301880 -0.0332694 0.5167467 -0.0123169 7 -0.0252869 0.0014415 0.3953781 0.0000348 -0.0272489 8 0.0014415 -0.0252869 0.0000348 0.3953781 0.0014180 9 0.0014793 -0.0257538 -0.0272473 0.0014481 0.3972348 10 -0.0257538 0.0014793 0.0014481 -0.0272473 0.0000428 11 0.0000162 0.4030931 0.0008158 -0.0277591 -0.0260271 12 0.4030931 0.0000162 -0.0277591 0.0008158 0.0008550 13 -0.0000007 -0.0262898 -0.0000176 -0.0034231 0.0010947 14 -0.0262898 -0.0000007 -0.0034231 -0.0000176 0.0000147 15 0.0000000 -0.0261819 0.0000242 0.0006919 -0.0050498 16 -0.0261819 0.0000000 0.0006919 0.0000242 -0.0000079 17 -0.0000005 -0.0041337 -0.0000068 0.0000196 -0.0014363 18 -0.0041337 -0.0000005 0.0000196 -0.0000068 -0.0000007 19 0.0000000 0.0013810 0.0000001 -0.0000159 0.0000300 20 0.0013810 0.0000000 -0.0000159 0.0000001 0.0000001 6 7 8 9 10 6 4.7806618 7 0.0014180 0.5997645 8 -0.0272489 0.0000021 0.5997645 9 0.0000428 -0.0044802 -0.0000359 0.5997038 10 0.3972348 -0.0000359 -0.0044802 0.0000021 0.5997038 11 0.0008550 -0.0000161 -0.0035362 -0.0035120 -0.0000163 12 -0.0260271 -0.0035362 -0.0000161 -0.0000163 -0.0035120 13 0.0000147 0.0000004 0.0005892 0.0000255 -0.0000011 14 0.0010947 0.0005892 0.0000004 -0.0000011 0.0000255 15 -0.0000079 0.0000003 0.0000280 -0.0015961 0.0000001 16 -0.0050498 0.0000280 0.0000003 0.0000001 -0.0015961 17 -0.0000007 0.0000039 0.0000009 -0.0009124 0.0000000 18 -0.0014363 0.0000009 0.0000039 0.0000000 -0.0009124 19 0.0000001 0.0000000 -0.0000018 -0.0000068 0.0000000 20 0.0000300 -0.0000018 0.0000000 0.0000000 -0.0000068 11 12 13 14 15 11 4.7656905 12 0.0000001 4.7656905 13 0.3916732 0.0000000 0.6055099 14 0.0000000 0.3916732 0.0000000 0.6055099 15 0.6045424 0.0000000 -0.0274348 0.0000000 4.8001731 16 0.0000000 0.6045424 0.0000000 -0.0274348 0.0000000 17 -0.0257457 0.0000000 0.0021019 0.0000000 0.3955045 18 0.0000000 -0.0257457 0.0000000 0.0021019 0.0000000 19 -0.0249396 0.0000000 -0.0049712 0.0000000 0.3934628 20 0.0000000 -0.0249396 0.0000000 -0.0049712 0.0000000 16 17 18 19 20 16 4.8001731 17 0.0000000 0.5943092 18 0.3955045 0.0000000 0.5943092 19 0.0000000 -0.0246963 0.0000000 0.5956575 20 0.3934628 0.0000000 -0.0246963 0.0000000 0.5956575 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.996675 5.989469 1 C 5.996675 0.003325 5.989469 0.010531 2 C 5.996675 5.989469 2 C 5.996675 0.003325 5.989469 0.010531 3 C 6.064784 6.035327 3 C 6.064784 -0.064784 6.035327 -0.035327 4 C 6.064784 6.035327 4 C 6.064784 -0.064784 6.035327 -0.035327 5 C 6.065042 6.036151 5 C 6.065042 -0.065042 6.036151 -0.036151 6 C 6.065042 6.036151 6 C 6.065042 -0.065042 6.036151 -0.036151 7 H 0.938056 0.969997 7 H 0.938056 0.061944 0.969997 0.030003 8 H 0.938056 0.969997 8 H 0.938056 0.061944 0.969997 0.030003 9 H 0.936375 0.968073 9 H 0.936375 0.063625 0.968073 0.031927 10 H 0.936375 0.968073 10 H 0.936375 0.063625 0.968073 0.031927 11 C 6.055134 6.021205 11 C 6.055134 -0.055134 6.021205 -0.021205 12 C 6.055134 6.021205 12 C 6.055134 -0.055134 6.021205 -0.021205 13 H 0.938871 0.970541 13 H 0.938871 0.061129 0.970541 0.029459 14 H 0.938871 0.970541 14 H 0.938871 0.061129 0.970541 0.029459 15 C 6.134157 6.077839 15 C 6.134157 -0.134157 6.077839 -0.077839 16 C 6.134157 6.077839 16 C 6.134157 -0.134157 6.077839 -0.077839 17 H 0.935008 0.965219 17 H 0.935008 0.064992 0.965219 0.034781 18 H 0.935008 0.965219 18 H 0.935008 0.064992 0.965219 0.034781 19 H 0.935900 0.966179 19 H 0.935900 0.064100 0.966179 0.033821 20 H 0.935900 0.966179 20 H 0.935900 0.064100 0.966179 0.033821 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.818 0.108 1 3 1.395 1.391 1 6 1.397 1.391 1 12 1.499 1.032 2 4 1.395 1.391 2 5 1.397 1.391 2 11 1.499 1.032 3 4 2.768 0.104 3 5 1.378 1.459 3 7 1.080 0.970 4 6 1.378 1.459 4 8 1.080 0.970 5 6 2.751 0.106 5 9 1.074 0.969 6 10 1.074 0.969 11 13 1.089 0.968 11 15 1.314 1.945 12 14 1.089 0.968 12 16 1.314 1.945 15 17 1.068 0.973 15 19 1.084 0.976 16 18 1.068 0.973 16 20 1.084 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.980 3.980 0.000 6 C 3.980 3.980 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.976 3.976 0.000 16 C 3.976 3.976 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 62.3 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 72.4 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.04% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.01 , TOTAL = 62.3 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 72.4 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.04% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 62.9 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 73.0 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.16% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22276 BLOCKS, COMPUTED 32034 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.57 , TOTAL = 65.5 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 2.59 , TOTAL = 75.6 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 86.61% NSERCH= 11 ENERGY= -379.7759140 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0027325 0.0039923 0.0000000 2 C 6.0 -0.0027325 -0.0039923 0.0000000 3 C 6.0 0.0019852 0.0022945 0.0000000 4 C 6.0 -0.0019852 -0.0022945 0.0000000 5 C 6.0 0.0003837 0.0065097 0.0000000 6 C 6.0 -0.0003837 -0.0065097 0.0000000 7 H 1.0 0.0039759 -0.0013875 0.0000000 8 H 1.0 -0.0039759 0.0013875 0.0000000 9 H 1.0 -0.0032913 -0.0048058 0.0000000 10 H 1.0 0.0032913 0.0048058 0.0000000 11 C 6.0 0.0049568 0.0029421 0.0000000 12 C 6.0 -0.0049568 -0.0029421 0.0000000 13 H 1.0 -0.0019401 -0.0048428 0.0000000 14 H 1.0 0.0019401 0.0048428 0.0000000 15 C 6.0 -0.0079553 0.0147920 0.0000000 16 C 6.0 0.0079553 -0.0147920 0.0000000 17 H 1.0 0.0008736 -0.0104797 0.0000000 18 H 1.0 -0.0008736 0.0104797 0.0000000 19 H 1.0 0.0028553 0.0002055 0.0000000 20 H 1.0 -0.0028553 -0.0002055 0.0000000 MAXIMUM GRADIENT = 0.0147920 RMS GRADIENT = 0.0044276 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004498741 PREDICTED ENERGY CHANGE WAS -0.0008703547 RATIO= 0.517 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.103844 RADIUS OF STEP TAKEN= 0.10384 CURRENT TRUST RADIUS= 0.14142 1NSERCH= 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3828317896 -0.2517240050 0.0000000000 C 6.0 0.4682729531 -1.2988064248 0.0000000000 C 6.0 -0.8883513431 -1.0494634964 0.0000000000 H 1.0 0.8016257968 -2.3319404613 0.0000000000 H 1.0 -1.5686980529 -1.8877927377 0.0000000000 C 6.0 -2.8557671885 0.5254874766 0.0000000000 H 1.0 -3.1048773268 1.5875580926 0.0000000000 C 6.0 -3.8034420081 -0.3847914860 0.0000000000 H 1.0 -3.5842718694 -1.4412235150 0.0000000000 H 1.0 -4.8492597439 -0.1286065106 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3828317896 0.2517240050 0.0000000000 C 6.0 1.3828317896 -0.2517240050 0.0000000000 C 6.0 -0.4682729531 1.2988064248 0.0000000000 C 6.0 0.4682729531 -1.2988064248 0.0000000000 C 6.0 0.8883513431 1.0494634964 0.0000000000 C 6.0 -0.8883513431 -1.0494634964 0.0000000000 H 1.0 -0.8016257968 2.3319404613 0.0000000000 H 1.0 0.8016257968 -2.3319404613 0.0000000000 H 1.0 1.5686980529 1.8877927377 0.0000000000 H 1.0 -1.5686980529 -1.8877927377 0.0000000000 C 6.0 2.8557671885 -0.5254874766 0.0000000000 C 6.0 -2.8557671885 0.5254874766 0.0000000000 H 1.0 3.1048773268 -1.5875580926 0.0000000000 H 1.0 -3.1048773268 1.5875580926 0.0000000000 C 6.0 3.8034420081 0.3847914860 0.0000000000 C 6.0 -3.8034420081 -0.3847914860 0.0000000000 H 1.0 3.5842718694 1.4412235150 0.0000000000 H 1.0 -3.5842718694 -1.4412235150 0.0000000000 H 1.0 4.8492597439 0.1286065106 0.0000000000 H 1.0 -4.8492597439 -0.1286065106 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8111128 * 1.3902516 * 2.4146912 * 2 C 2.8111128 * 0.0000000 2.4146912 * 1.3902516 * 3 C 1.3902516 * 2.4146912 * 0.0000000 2.7612879 * 4 C 2.4146912 * 1.3902516 * 2.7612879 * 0.0000000 5 C 2.4072102 * 1.3919769 * 1.3793482 * 2.3855476 * 6 C 1.3919769 * 2.4072102 * 2.3855476 * 1.3793482 * 7 H 2.1598845 * 3.3833677 1.0855828 * 3.8464225 8 H 3.3833677 2.1598845 * 3.8464225 1.0855828 * 9 H 3.3746480 2.1475749 * 2.1204141 * 3.3712534 10 H 2.1475749 * 3.3746480 3.3712534 2.1204141 * 11 C 4.3092666 1.4981606 * 3.7917399 2.5096117 * 12 C 1.4981606 * 4.3092666 2.5096117 * 3.7917399 13 H 4.8499991 2.1794250 * 4.5933107 2.6523688 * 14 H 2.1794250 * 4.8499991 2.6523688 * 4.5933107 15 C 5.1879806 2.5028995 * 4.3684061 3.7360212 16 C 2.5028995 * 5.1879806 3.7360212 4.3684061 17 H 5.1075462 2.7771226 * 4.0550465 4.1493630 18 H 2.7771226 * 5.1075462 4.1493630 4.0550465 19 H 6.2333075 3.4872301 5.4447701 4.6076624 20 H 3.4872301 6.2333075 4.6076624 5.4447701 C C H H 1 C 2.4072102 * 1.3919769 * 2.1598845 * 3.3833677 2 C 1.3919769 * 2.4072102 * 3.3833677 2.1598845 * 3 C 1.3793482 * 2.3855476 * 1.0855828 * 3.8464225 4 C 2.3855476 * 1.3793482 * 3.8464225 1.0855828 * 5 C 0.0000000 2.7499394 * 2.1215018 * 3.3825159 6 C 2.7499394 * 0.0000000 3.3825159 2.1215018 * 7 H 2.1215018 * 3.3825159 0.0000000 4.9317543 8 H 3.3825159 2.1215018 * 4.9317543 0.0000000 9 H 1.0796609 * 3.8294342 2.4115767 * 4.2888866 10 H 3.8294342 1.0796609 * 4.2888866 2.4115767 * 11 C 2.5201579 * 3.7806050 4.6412733 2.7354651 * 12 C 3.7806050 2.5201579 * 2.7354651 * 4.6412733 13 H 3.4448324 4.0293202 5.5338265 2.4205522 * 14 H 4.0293202 3.4448324 2.4205522 * 5.5338265 15 C 2.9899068 * 4.9061199 4.9998039 4.0486458 16 C 4.9061199 2.9899068 * 4.0486458 4.9998039 17 H 2.7242363 * 5.1193633 4.4754301 4.6882711 18 H 5.1193633 2.7242363 * 4.6882711 4.4754301 19 H 4.0665431 5.8573057 6.0652443 4.7368378 20 H 5.8573057 4.0665431 4.7368378 6.0652443 H H C C 1 C 3.3746480 2.1475749 * 4.3092666 1.4981606 * 2 C 2.1475749 * 3.3746480 1.4981606 * 4.3092666 3 C 2.1204141 * 3.3712534 3.7917399 2.5096117 * 4 C 3.3712534 2.1204141 * 2.5096117 * 3.7917399 5 C 1.0796609 * 3.8294342 2.5201579 * 3.7806050 6 C 3.8294342 1.0796609 * 3.7806050 2.5201579 * 7 H 2.4115767 * 4.2888866 4.6412733 2.7354651 * 8 H 4.2888866 2.4115767 * 2.7354651 * 4.6412733 9 H 0.0000000 4.9090019 2.7350445 * 4.6294458 10 H 4.9090019 0.0000000 4.6294458 2.7350445 * 11 C 2.7350445 * 4.6294458 0.0000000 5.8074240 12 C 4.6294458 2.7350445 * 5.8074240 0.0000000 13 H 3.7997250 4.6832091 1.0908941 * 6.3241003 14 H 4.6832091 3.7997250 6.3241003 1.0908941 * 15 C 2.6931568 * 5.8330548 1.3140378 * 6.6606953 16 C 5.8330548 2.6931568 * 6.6606953 1.3140378 * 17 H 2.0644520 * 6.1347737 2.0973009 * 6.5048194 18 H 6.1347737 2.0644520 * 6.5048194 2.0973009 * 19 H 3.7224751 6.7272616 2.0980590 * 7.7152417 20 H 6.7272616 3.7224751 7.7152417 2.0980590 * H H C C 1 C 4.8499991 2.1794250 * 5.1879806 2.5028995 * 2 C 2.1794250 * 4.8499991 2.5028995 * 5.1879806 3 C 4.5933107 2.6523688 * 4.3684061 3.7360212 4 C 2.6523688 * 4.5933107 3.7360212 4.3684061 5 C 3.4448324 4.0293202 2.9899068 * 4.9061199 6 C 4.0293202 3.4448324 4.9061199 2.9899068 * 7 H 5.5338265 2.4205522 * 4.9998039 4.0486458 8 H 2.4205522 * 5.5338265 4.0486458 4.9998039 9 H 3.7997250 4.6832091 2.6931568 * 5.8330548 10 H 4.6832091 3.7997250 5.8330548 2.6931568 * 11 C 1.0908941 * 6.3241003 1.3140378 * 6.6606953 12 C 6.3241003 1.0908941 * 6.6606953 1.3140378 * 13 H 0.0000000 6.9744115 2.0924042 * 7.0122410 14 H 6.9744115 0.0000000 7.0122410 2.0924042 * 15 C 2.0924042 * 7.0122410 0.0000000 7.6457140 16 C 7.0122410 2.0924042 * 7.6457140 0.0000000 17 H 3.0664861 6.6907496 1.0789273 * 7.6100359 18 H 6.6907496 3.0664861 7.6100359 1.0789273 * 19 H 2.4470576 * 8.0868310 1.0767384 * 8.6679193 20 H 8.0868310 2.4470576 * 8.6679193 1.0767384 * H H H H 1 C 5.1075462 2.7771226 * 6.2333075 3.4872301 2 C 2.7771226 * 5.1075462 3.4872301 6.2333075 3 C 4.0550465 4.1493630 5.4447701 4.6076624 4 C 4.1493630 4.0550465 4.6076624 5.4447701 5 C 2.7242363 * 5.1193633 4.0665431 5.8573057 6 C 5.1193633 2.7242363 * 5.8573057 4.0665431 7 H 4.4754301 4.6882711 6.0652443 4.7368378 8 H 4.6882711 4.4754301 4.7368378 6.0652443 9 H 2.0644520 * 6.1347737 3.7224751 6.7272616 10 H 6.1347737 2.0644520 * 6.7272616 3.7224751 11 C 2.0973009 * 6.5048194 2.0980590 * 7.7152417 12 C 6.5048194 2.0973009 * 7.7152417 2.0980590 * 13 H 3.0664861 6.6907496 2.4470576 * 8.0868310 14 H 6.6907496 3.0664861 8.0868310 2.4470576 * 15 C 1.0789273 * 7.6100359 1.0767384 * 8.6679193 16 C 7.6100359 1.0789273 * 8.6679193 1.0767384 * 17 H 0.0000000 7.7263523 1.8229530 * 8.5783927 18 H 7.7263523 0.0000000 8.5783927 1.8229530 * 19 H 1.8229530 * 8.5783927 0.0000000 9.7019296 20 H 8.5783927 1.8229530 * 9.7019296 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000386 0.001015 -0.000185 0.000000 7 C 2 S 0.000386 0.025079 0.039819 -0.007249 0.000000 8 C 2 X -0.001015 -0.039819 -0.058461 0.012397 0.000000 9 C 2 Y 0.000185 0.007249 0.012397 0.007386 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009643 11 C 3 S 0.000001 0.038397 0.041874 0.047942 0.000000 12 C 3 S 0.038397 0.369542 0.257488 0.294799 0.000000 13 C 3 X -0.041874 -0.257488 -0.019052 -0.270051 0.000000 14 C 3 Y -0.047942 -0.294799 -0.270051 -0.092362 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.216821 16 C 4 S 0.000000 0.001853 0.003268 -0.002737 0.000000 17 C 4 S 0.001853 0.061473 0.069300 -0.058048 0.000000 18 C 4 X -0.003268 -0.069300 -0.060516 0.072262 0.000000 19 C 4 Y 0.002737 0.058048 0.072262 -0.034775 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025754 21 C 5 S 0.000000 0.001904 0.004121 0.001448 0.000000 22 C 5 S 0.001904 0.062456 0.086492 0.030380 0.000000 23 C 5 X -0.004121 -0.086492 -0.106132 -0.046485 0.000000 24 C 5 Y -0.001448 -0.030380 -0.046485 0.009884 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.026212 26 C 6 S 0.000001 0.038239 0.022520 -0.059259 0.000000 27 C 6 S 0.038239 0.368672 0.138824 -0.365305 0.000000 28 C 6 X -0.022520 -0.138824 0.147454 0.180754 0.000000 29 C 6 Y 0.059259 0.365305 0.180754 -0.259496 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.216145 31 H 7 S 0.005366 0.096562 0.033554 0.120095 0.000000 32 H 8 S 0.000103 0.006940 0.007391 -0.008742 0.000000 33 H 9 S 0.000107 0.007092 0.010215 0.005663 0.000000 34 H 10 S 0.005536 0.098754 -0.011005 -0.126678 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000315 0.000679 -0.000125 0.000000 37 C 11 X 0.000000 -0.000679 -0.001383 0.000272 0.000000 38 C 11 Y 0.000000 0.000125 0.000272 0.000052 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000102 40 C 12 S 0.000000 0.029527 -0.048423 0.009000 0.000000 41 C 12 S 0.029527 0.317461 -0.345947 0.064299 0.000000 42 C 12 X 0.048423 0.345947 -0.303240 0.089408 0.000000 43 C 12 Y -0.009000 -0.064299 0.089408 0.161184 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.177801 45 H 13 S 0.000000 0.000099 0.000195 -0.000080 0.000000 46 H 14 S 0.005105 0.093165 -0.095499 0.074081 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000011 0.000029 0.000001 0.000000 49 C 15 X 0.000000 -0.000029 -0.000073 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000004 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000004 52 C 16 S 0.000000 0.001334 -0.003074 -0.000808 0.000000 53 C 16 S 0.001334 0.050838 -0.073891 -0.019430 0.000000 54 C 16 X 0.003074 0.073891 -0.096979 -0.030988 0.000000 55 C 16 Y 0.000808 0.019430 -0.030988 0.012716 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020865 57 H 17 S 0.000000 0.000041 0.000088 0.000021 0.000000 58 H 18 S 0.000907 0.028239 -0.033058 -0.025422 0.000000 59 H 19 S 0.000000 0.000001 0.000001 0.000000 0.000000 60 H 20 S 0.000068 0.005351 -0.008932 -0.000980 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001853 -0.003268 0.002737 0.000000 12 C 3 S 0.001853 0.061473 -0.069300 0.058048 0.000000 13 C 3 X 0.003268 0.069300 -0.060516 0.072262 0.000000 14 C 3 Y -0.002737 -0.058048 0.072262 -0.034775 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025754 16 C 4 S 0.000001 0.038397 -0.041874 -0.047942 0.000000 17 C 4 S 0.038397 0.369542 -0.257488 -0.294799 0.000000 18 C 4 X 0.041874 0.257488 -0.019052 -0.270051 0.000000 19 C 4 Y 0.047942 0.294799 -0.270051 -0.092362 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.216821 21 C 5 S 0.000001 0.038239 -0.022520 0.059259 0.000000 22 C 5 S 0.038239 0.368672 -0.138824 0.365305 0.000000 23 C 5 X 0.022520 0.138824 0.147454 0.180754 0.000000 24 C 5 Y -0.059259 -0.365305 0.180754 -0.259496 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.216145 26 C 6 S 0.000000 0.001904 -0.004121 -0.001448 0.000000 27 C 6 S 0.001904 0.062456 -0.086492 -0.030380 0.000000 28 C 6 X 0.004121 0.086492 -0.106132 -0.046485 0.000000 29 C 6 Y 0.001448 0.030380 -0.046485 0.009884 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.026212 31 H 7 S 0.000103 0.006940 -0.007391 0.008742 0.000000 32 H 8 S 0.005366 0.096562 -0.033554 -0.120095 0.000000 33 H 9 S 0.005536 0.098754 0.011005 0.126678 0.000000 34 H 10 S 0.000107 0.007092 -0.010215 -0.005663 0.000000 35 C 11 S 0.000000 0.029527 0.048423 -0.009000 0.000000 36 C 11 S 0.029527 0.317461 0.345947 -0.064299 0.000000 37 C 11 X -0.048423 -0.345947 -0.303240 0.089408 0.000000 38 C 11 Y 0.009000 0.064299 0.089408 0.161184 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.177801 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000315 -0.000679 0.000125 0.000000 42 C 12 X 0.000000 0.000679 -0.001383 0.000272 0.000000 43 C 12 Y 0.000000 -0.000125 0.000272 0.000052 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000102 45 H 13 S 0.005105 0.093165 0.095499 -0.074081 0.000000 46 H 14 S 0.000000 0.000099 -0.000195 0.000080 0.000000 47 C 15 S 0.000000 0.001334 0.003074 0.000808 0.000000 48 C 15 S 0.001334 0.050838 0.073891 0.019430 0.000000 49 C 15 X -0.003074 -0.073891 -0.096979 -0.030988 0.000000 50 C 15 Y -0.000808 -0.019430 -0.030988 0.012716 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020865 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000011 -0.000029 -0.000001 0.000000 54 C 16 X 0.000000 0.000029 -0.000073 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000004 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000004 57 H 17 S 0.000907 0.028239 0.033058 0.025422 0.000000 58 H 18 S 0.000000 0.000041 -0.000088 -0.000021 0.000000 59 H 19 S 0.000068 0.005351 0.008932 0.000980 0.000000 60 H 20 S 0.000000 0.000001 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000476 0.000424 -0.001177 0.000000 17 C 4 S 0.000476 0.028240 0.015287 -0.042401 0.000000 18 C 4 X -0.000424 -0.015287 0.002028 0.024793 0.000000 19 C 4 Y 0.001177 0.042401 0.024793 -0.057799 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.010966 21 C 5 S 0.000001 0.039411 0.064254 -0.011810 0.000000 22 C 5 S 0.039411 0.375064 0.388828 -0.071465 0.000000 23 C 5 X -0.064254 -0.388828 -0.310501 0.097712 0.000000 24 C 5 Y 0.011810 0.071465 0.097712 0.203171 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.221130 26 C 6 S 0.000000 0.002060 -0.000825 -0.004611 0.000000 27 C 6 S 0.002060 0.065376 -0.016806 -0.093944 0.000000 28 C 6 X 0.000825 0.016806 0.022800 -0.026728 0.000000 29 C 6 Y 0.004611 0.093944 -0.026728 -0.121830 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.027581 31 H 7 S 0.062921 0.493299 -0.143952 0.446138 0.000000 32 H 8 S 0.000015 0.002078 0.001226 -0.003504 0.000000 33 H 9 S 0.005927 0.103739 0.127493 0.036864 0.000000 34 H 10 S 0.000108 0.007151 -0.003842 -0.011127 0.000000 35 C 11 S 0.000000 0.000003 0.000009 -0.000005 0.000000 36 C 11 S 0.000003 0.001710 0.002961 -0.001625 0.000000 37 C 11 X -0.000009 -0.002961 -0.004707 0.002896 0.000000 38 C 11 Y 0.000005 0.001625 0.002896 -0.001019 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000571 40 C 12 S 0.000000 0.001300 -0.002956 -0.000957 0.000000 41 C 12 S 0.001300 0.050097 -0.071743 -0.023238 0.000000 42 C 12 X 0.002956 0.071743 -0.092153 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-0.000423 -0.000138 0.000000 16 17 18 19 20 16 C 4 S 1.000000 17 C 4 S 0.248362 1.000000 18 C 4 X 0.000000 0.000000 1.000000 19 C 4 Y 0.000000 0.000000 0.000000 1.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000 21 C 5 S 0.000000 0.002060 0.000825 0.004611 0.000000 22 C 5 S 0.002060 0.065376 0.016806 0.093944 0.000000 23 C 5 X -0.000825 -0.016806 0.022800 -0.026728 0.000000 24 C 5 Y -0.004611 -0.093944 -0.026728 -0.121830 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.027581 26 C 6 S 0.000001 0.039411 -0.064254 0.011810 0.000000 27 C 6 S 0.039411 0.375064 -0.388828 0.071465 0.000000 28 C 6 X 0.064254 0.388828 -0.310501 0.097712 0.000000 29 C 6 Y -0.011810 -0.071465 0.097712 0.203171 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.221130 31 H 7 S 0.000015 0.002078 -0.001226 0.003504 0.000000 32 H 8 S 0.062921 0.493299 0.143952 -0.446138 0.000000 33 H 9 S 0.000108 0.007151 0.003842 0.011127 0.000000 34 H 10 S 0.005927 0.103739 -0.127493 -0.036864 0.000000 35 C 11 S 0.000000 0.001300 0.002956 0.000957 0.000000 36 C 11 S 0.001300 0.050097 0.071743 0.023238 0.000000 37 C 11 X -0.002956 -0.071743 -0.092153 -0.036498 0.000000 38 C 11 Y -0.000957 -0.023238 -0.036498 0.008707 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.020529 40 C 12 S 0.000000 0.000003 -0.000009 0.000005 0.000000 41 C 12 S 0.000003 0.001710 -0.002961 0.001625 0.000000 42 C 12 X 0.000009 0.002961 -0.004707 0.002896 0.000000 43 C 12 Y -0.000005 -0.001625 0.002896 -0.001019 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000571 45 H 13 S 0.001345 0.036799 0.052682 -0.005770 0.000000 46 H 14 S 0.000000 0.000228 -0.000362 0.000292 0.000000 47 C 15 S 0.000000 0.000004 0.000013 0.000006 0.000000 48 C 15 S 0.000004 0.002027 0.003536 0.001785 0.000000 49 C 15 X -0.000013 -0.003536 -0.005679 -0.003211 0.000000 50 C 15 Y -0.000006 -0.001785 -0.003211 -0.000940 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000681 52 C 16 S 0.000000 0.000000 0.000000 0.000000 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 65.6 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 75.7 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.63% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1383 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1383 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1383 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4814 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4814 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1352 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4373 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4373 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4938 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4938 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4938 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3615 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2603 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2603 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 3234 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 3234 SCHWARZ INEQUALITY TEST SKIPPED 21506 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354785 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.23 , TOTAL = 66.8 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 1.23 , TOTAL = 77.0 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.85% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.4832556999 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.776372142 -379.776372142 0.005038042 0.002432503 2 1 0 -379.776535949 -0.000163806 0.001723423 0.000636904 3 2 0 -379.776547887 -0.000011939 0.000386633 0.000135751 4 3 0 -379.776548121 -0.000000234 0.000074574 0.000034508 5 4 0 -379.776548146 -0.000000025 0.000016219 0.000005594 6 5 0 -379.776548147 -0.000000001 0.000011223 0.000003417 7 6 0 -379.776548147 0.000000000 0.000002139 0.000000599 8 7 0 -379.776548147 0.000000000 0.000000671 0.000000173 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7765481470 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0405 -11.0405 -11.0327 -11.0327 -11.0288 BU AG BU AG BU 1 C 1 S 0.701318 0.701407 -0.011124 0.011598 -0.008086 2 C 1 S 0.025801 0.025727 0.003767 -0.003717 -0.004705 3 C 1 X 0.000897 0.000663 -0.002961 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.80 , TOTAL = 67.6 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.83 , TOTAL = 77.8 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 96.52%, TOTAL = 86.95% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1414.8593055306 TWO ELECTRON ENERGY = 581.5995016837 NUCLEAR REPULSION ENERGY = 453.4832556999 ------------------ TOTAL ENERGY = -379.7765481470 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.5995016837 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1791.6983313879 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.4832556999 ------------------ TOTAL POTENTIAL ENERGY = -756.6155740043 TOTAL KINETIC ENERGY = 376.8390258572 VIRIAL RATIO (V/T) = 2.0077951647 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6603015097 BARE H ENERGY= -1414.8593055306 ELECTRONIC ENERGY = -833.2598035202 KINETIC ENERGY= 376.8390258572 N-N REPULSION= 453.4832556999 TOTAL ENERGY= -379.7765478203 SIGMA PART(1+2)= -750.3608838160 (K,V1,2)= 364.3476943946 -1616.8350013716 502.1264231610 PI PART(1+2)= -82.8989197041 (K,V1,2)= 12.4913314626 -174.8633300163 79.4730788495 SIGMA SKELETON, ERROR= -296.8776281162 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001088 1.001291 -0.000193 -0.000168 -0.000434 2 1.001088 1.001291 -0.000193 -0.000168 -0.000434 3 -0.000431 -0.000544 0.000008 0.000031 0.976055 4 -0.000431 -0.000544 0.000008 0.000031 0.976055 5 -0.000464 -0.000566 0.000006 0.000020 0.024857 6 -0.000464 -0.000566 0.000006 0.000020 0.024857 7 0.000000 -0.000001 0.000000 0.000000 -0.000470 8 0.000000 -0.000001 0.000000 0.000000 -0.000470 9 0.000001 0.000000 0.000000 0.000000 -0.000016 10 0.000001 0.000000 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0.017672 0.008055 0.001028 0.051156 0.017150 10 0.017672 0.008055 0.001028 0.051156 0.017150 11 0.066762 0.324030 0.361643 0.005195 0.150520 12 0.066762 0.324030 0.361643 0.005195 0.150520 13 0.005050 0.032353 0.037902 0.000725 0.007943 14 0.005050 0.032353 0.037902 0.000725 0.007943 15 0.019615 0.198821 0.361101 0.004140 0.254791 16 0.019615 0.198821 0.361101 0.004140 0.254791 17 0.001885 0.020082 0.038763 0.001406 0.031770 18 0.001885 0.020082 0.038763 0.001406 0.031770 19 0.000916 0.015674 0.039086 0.000405 0.045028 20 0.000916 0.015674 0.039086 0.000405 0.045028 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.199774 0.232703 0.085390 0.124800 0.092269 2 0.199774 0.232703 0.085390 0.124800 0.092269 3 0.135207 0.271275 0.039325 0.168908 0.145779 4 0.135207 0.271275 0.039325 0.168908 0.145779 5 0.159210 0.234637 0.043009 0.218476 0.098471 6 0.159210 0.234637 0.043009 0.218476 0.098471 7 0.000765 0.125974 0.008214 0.044205 0.065563 8 0.000765 0.125974 0.008214 0.044205 0.065563 9 0.058279 0.032058 0.012652 0.109537 0.031289 10 0.058279 0.032058 0.012652 0.109537 0.031289 11 0.171869 0.036659 0.258936 0.087329 0.194920 12 0.171869 0.036659 0.258936 0.087329 0.194920 13 0.033403 0.005041 0.125401 0.051874 0.077228 14 0.033403 0.005041 0.125401 0.051874 0.077228 15 0.145421 0.039466 0.242988 0.114954 0.177458 16 0.145421 0.039466 0.242988 0.114954 0.177458 17 0.051074 0.001543 0.113145 0.036394 0.115650 18 0.051074 0.001543 0.113145 0.036394 0.115650 19 0.044997 0.020645 0.070941 0.043522 0.001373 20 0.044997 0.020645 0.070941 0.043522 0.001373 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.131325 0.096510 0.216995 0.007699 0.043990 2 0.131325 0.096510 0.216995 0.007699 0.043990 3 0.129267 0.228976 0.041113 0.023294 0.335907 4 0.129267 0.228976 0.041113 0.023294 0.335907 5 0.098410 0.182247 0.204130 0.061378 0.239992 6 0.098410 0.182247 0.204130 0.061378 0.239992 7 0.015798 0.193242 0.000008 0.000198 0.170451 8 0.015798 0.193242 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0.000000 0.000000 58 H 18 S 0.000006 -0.000501 -0.000537 -0.000219 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000011 0.000023 -0.000009 0.000000 31 32 33 34 35 31 H 7 S 0.601298 32 H 8 S 0.000002 0.601298 33 H 9 S -0.004467 -0.000035 0.600372 34 H 10 S -0.000035 -0.004467 0.000002 0.600372 35 C 11 S 0.000000 0.000015 0.000012 0.000000 2.070840 36 C 11 S -0.000005 -0.001666 -0.001419 -0.000005 -0.052587 37 C 11 X -0.000009 -0.001776 -0.001129 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000232 -0.000979 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000015 0.000000 0.000000 0.000012 0.000000 41 C 12 S -0.001666 -0.000005 -0.000005 -0.001419 0.000000 42 C 12 X -0.001776 -0.000009 -0.000012 -0.001129 0.000000 43 C 12 Y -0.000232 -0.000002 0.000001 -0.000979 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000591 0.000026 -0.000001 -0.006627 46 H 14 S 0.000591 0.000000 -0.000001 0.000026 0.000000 47 C 15 S 0.000000 0.000000 0.000007 0.000000 0.000000 48 C 15 S 0.000000 0.000009 -0.000665 0.000000 -0.003424 49 C 15 X 0.000000 0.000017 0.000101 0.000000 -0.004898 50 C 15 Y 0.000000 0.000004 -0.000834 0.000000 -0.004332 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000007 0.000000 53 C 16 S 0.000009 0.000000 0.000000 -0.000665 0.000000 54 C 16 X 0.000017 0.000000 0.000000 0.000101 0.000000 55 C 16 Y 0.000004 0.000000 0.000000 -0.000834 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000004 0.000001 -0.000741 0.000000 0.000160 58 H 18 S 0.000001 0.000004 0.000000 -0.000741 0.000000 59 H 19 S 0.000000 -0.000002 -0.000008 0.000000 0.000177 60 H 20 S -0.000002 0.000000 0.000000 -0.000008 0.000000 36 37 38 39 40 36 C 11 S 0.800618 37 C 11 X 0.000000 0.600049 38 C 11 Y 0.000000 0.000000 0.621155 39 C 11 Z 0.000000 0.000000 0.000000 0.778644 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070840 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052587 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.135515 0.014846 0.247346 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006627 47 C 15 S -0.003403 -0.004622 -0.004603 0.000000 0.000000 48 C 15 S 0.043297 0.058775 0.062993 0.000000 0.000000 49 C 15 X 0.065724 0.011025 0.067027 0.000000 0.000000 50 C 15 Y 0.057131 0.065603 0.005922 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192277 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003424 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004898 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004332 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008834 -0.001417 -0.015586 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000160 59 H 19 S -0.009687 -0.014444 -0.000918 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000177 41 42 43 44 45 41 C 12 S 0.800618 42 C 12 X 0.000000 0.600049 43 C 12 Y 0.000000 0.000000 0.621155 44 C 12 Z 0.000000 0.000000 0.000000 0.778644 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.608153 46 H 14 S 0.135515 0.014846 0.247346 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000186 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.010753 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001270 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.015904 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003403 -0.004622 -0.004603 0.000000 0.000000 53 C 16 S 0.043297 0.058775 0.062993 0.000000 0.000000 54 C 16 X 0.065724 0.011025 0.067027 0.000000 0.000000 55 C 16 Y 0.057131 0.065603 0.005922 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192277 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002101 58 H 18 S -0.008834 -0.001417 -0.015586 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005001 60 H 20 S -0.009687 -0.014444 -0.000918 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.608153 47 C 15 S 0.000000 2.070623 48 C 15 S 0.000000 -0.051444 0.777371 49 C 15 X 0.000000 0.000000 0.000000 0.614844 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617797 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000186 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.010753 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001270 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.015904 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006900 0.137907 0.012354 0.249743 58 H 18 S 0.002101 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.007029 0.141641 0.243233 0.017114 60 H 20 S -0.005001 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.822113 52 C 16 S 0.000000 2.070623 53 C 16 S 0.000000 -0.051444 0.777371 54 C 16 X 0.000000 0.000000 0.000000 0.614844 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617797 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006900 0.137907 0.012354 0.249743 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.007029 0.141641 0.243233 0.017114 56 57 58 59 60 56 C 16 Z 0.822113 57 H 17 S 0.000000 0.598264 58 H 18 S 0.000000 0.000000 0.598264 59 H 19 S 0.000000 -0.024692 0.000000 0.592810 60 H 20 S 0.000000 0.000000 -0.024692 0.000000 0.592810 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99267 1.98634 2 C 1 S 1.12119 1.02322 3 C 1 X 0.93732 0.98238 4 C 1 Y 0.95511 1.00786 5 C 1 Z 0.99172 0.99079 6 C 2 S 1.99267 1.98634 7 C 2 S 1.12119 1.02322 8 C 2 X 0.93732 0.98238 9 C 2 Y 0.95511 1.00786 10 C 2 Z 0.99172 0.99079 11 C 3 S 1.99277 1.98680 12 C 3 S 1.13144 1.01943 13 C 3 X 0.96046 1.01466 14 C 3 Y 0.97496 1.00953 15 C 3 Z 1.00346 1.00373 16 C 4 S 1.99277 1.98680 17 C 4 S 1.13144 1.01943 18 C 4 X 0.96046 1.01466 19 C 4 Y 0.97496 1.00953 20 C 4 Z 1.00346 1.00373 21 C 5 S 1.99276 1.98680 22 C 5 S 1.12950 1.01776 23 C 5 X 0.96895 1.01564 24 C 5 Y 0.97059 1.01255 25 C 5 Z 1.00168 1.00211 26 C 6 S 1.99276 1.98680 27 C 6 S 1.12950 1.01776 28 C 6 X 0.96895 1.01564 29 C 6 Y 0.97059 1.01255 30 C 6 Z 1.00168 1.00211 31 H 7 S 0.93868 0.97026 32 H 8 S 0.93868 0.97026 33 H 9 S 0.93677 0.96822 34 H 10 S 0.93677 0.96822 35 C 11 S 1.99290 1.98684 36 C 11 S 1.14029 1.02801 37 C 11 X 0.94376 0.99372 38 C 11 Y 0.98612 1.02133 39 C 11 Z 0.99134 0.99086 40 C 12 S 1.99290 1.98684 41 C 12 S 1.14029 1.02801 42 C 12 X 0.94376 0.99372 43 C 12 Y 0.98612 1.02133 44 C 12 Z 0.99134 0.99086 45 H 13 S 0.94004 0.97146 46 H 14 S 0.94004 0.97146 47 C 15 S 1.99292 1.98716 48 C 15 S 1.14677 1.01934 49 C 15 X 0.99111 1.02941 50 C 15 Y 0.99122 1.02927 51 C 15 Z 1.01181 1.01251 52 C 16 S 1.99292 1.98716 53 C 16 S 1.14677 1.01934 54 C 16 X 0.99111 1.02941 55 C 16 Y 0.99122 1.02927 56 C 16 Z 1.01181 1.01251 57 H 17 S 0.93712 0.96654 58 H 18 S 0.93712 0.96654 59 H 19 S 0.93457 0.96548 60 H 20 S 0.93457 0.96548 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7584359 2 -0.0108045 4.7584359 3 0.5054850 -0.0293806 4.7783548 4 -0.0293806 0.5054850 -0.0119099 4.7783548 5 -0.0303100 0.5037866 0.5157368 -0.0335316 4.7799382 6 0.5037866 -0.0303100 -0.0335316 0.5157368 -0.0124205 7 -0.0251201 0.0014444 0.3943831 0.0000369 -0.0272283 8 0.0014444 -0.0251201 0.0000369 0.3943831 0.0014219 9 0.0014689 -0.0254937 -0.0271018 0.0014504 0.3961739 10 -0.0254937 0.0014689 0.0014504 -0.0271018 0.0000427 11 0.0000158 0.4032249 0.0008323 -0.0283238 -0.0261706 12 0.4032249 0.0000158 -0.0283238 0.0008323 0.0008736 13 -0.0000008 -0.0266475 -0.0000183 -0.0036351 0.0011159 14 -0.0266475 -0.0000008 -0.0036351 -0.0000183 0.0000168 15 0.0000000 -0.0254615 0.0000215 0.0006944 -0.0047235 16 -0.0254615 0.0000000 0.0006944 0.0000215 -0.0000079 17 -0.0000005 -0.0039985 -0.0000079 0.0000178 -0.0012511 18 -0.0039985 -0.0000005 0.0000178 -0.0000079 -0.0000007 19 0.0000000 0.0013624 0.0000001 -0.0000159 0.0000259 20 0.0013624 0.0000000 -0.0000159 0.0000001 0.0000001 6 7 8 9 10 6 4.7799382 7 0.0014219 0.6012982 8 -0.0272283 0.0000021 0.6012982 9 0.0000427 -0.0044669 -0.0000353 0.6003717 10 0.3961739 -0.0000353 -0.0044669 0.0000021 0.6003717 11 0.0008736 -0.0000162 -0.0036588 -0.0035146 -0.0000164 12 -0.0261706 -0.0036588 -0.0000162 -0.0000164 -0.0035146 13 0.0000168 0.0000004 0.0005906 0.0000261 -0.0000012 14 0.0011159 0.0005906 0.0000004 -0.0000012 0.0000261 15 -0.0000079 0.0000002 0.0000297 -0.0013910 0.0000001 16 -0.0047235 0.0000297 0.0000002 0.0000001 -0.0013910 17 -0.0000007 0.0000037 0.0000009 -0.0007413 0.0000000 18 -0.0012511 0.0000009 0.0000037 0.0000000 -0.0007413 19 0.0000001 0.0000000 -0.0000019 -0.0000084 0.0000000 20 0.0000259 -0.0000019 0.0000000 0.0000000 -0.0000084 11 12 13 14 15 11 4.7661327 12 0.0000001 4.7661327 13 0.3910802 0.0000000 0.6081531 14 0.0000000 0.3910802 0.0000000 0.6081531 15 0.6044915 0.0000000 -0.0277403 0.0000000 4.7998588 16 0.0000000 0.6044915 0.0000000 -0.0277403 0.0000000 17 -0.0256770 0.0000000 0.0021013 0.0000000 0.3931037 18 0.0000000 -0.0256770 0.0000000 0.0021013 0.0000000 19 -0.0248714 0.0000000 -0.0050012 0.0000000 0.3949593 20 0.0000000 -0.0248714 0.0000000 -0.0050012 0.0000000 16 17 18 19 20 16 4.7998588 17 0.0000000 0.5982639 18 0.3931037 0.0000000 0.5982639 19 0.0000000 -0.0246916 0.0000000 0.5928100 20 0.3949593 0.0000000 -0.0246916 0.0000000 0.5928100 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.998006 5.990596 1 C 5.998006 0.001994 5.990596 0.009404 2 C 5.998006 5.990596 2 C 5.998006 0.001994 5.990596 0.009404 3 C 6.063088 6.034154 3 C 6.063088 -0.063088 6.034154 -0.034154 4 C 6.063088 6.034154 4 C 6.063088 -0.063088 6.034154 -0.034154 5 C 6.063488 6.034857 5 C 6.063488 -0.063488 6.034857 -0.034857 6 C 6.063488 6.034857 6 C 6.063488 -0.063488 6.034857 -0.034857 7 H 0.938685 0.970257 7 H 0.938685 0.061315 0.970257 0.029743 8 H 0.938685 0.970257 8 H 0.938685 0.061315 0.970257 0.029743 9 H 0.936765 0.968219 9 H 0.936765 0.063235 0.968219 0.031781 10 H 0.936765 0.968219 10 H 0.936765 0.063235 0.968219 0.031781 11 C 6.054402 6.020751 11 C 6.054402 -0.054402 6.020751 -0.020751 12 C 6.054402 6.020751 12 C 6.054402 -0.054402 6.020751 -0.020751 13 H 0.940040 0.971456 13 H 0.940040 0.059960 0.971456 0.028544 14 H 0.940040 0.971456 14 H 0.940040 0.059960 0.971456 0.028544 15 C 6.133835 6.077691 15 C 6.133835 -0.133835 6.077691 -0.077691 16 C 6.133835 6.077691 16 C 6.133835 -0.133835 6.077691 -0.077691 17 H 0.937122 0.966536 17 H 0.937122 0.062878 0.966536 0.033464 18 H 0.937122 0.966536 18 H 0.937122 0.062878 0.966536 0.033464 19 H 0.934567 0.965483 19 H 0.934567 0.065433 0.965483 0.034517 20 H 0.934567 0.965483 20 H 0.934567 0.065433 0.965483 0.034517 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.811 0.106 1 3 1.390 1.393 1 6 1.392 1.393 1 12 1.498 1.032 2 4 1.390 1.393 2 5 1.392 1.393 2 11 1.498 1.032 3 4 2.761 0.105 3 5 1.379 1.455 3 7 1.086 0.970 4 6 1.379 1.455 4 8 1.086 0.970 5 6 2.750 0.107 5 9 1.080 0.969 6 10 1.080 0.969 11 13 1.091 0.968 11 15 1.314 1.945 12 14 1.091 0.968 12 16 1.314 1.945 15 17 1.079 0.973 15 19 1.077 0.976 16 18 1.079 0.973 16 20 1.077 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.981 3.981 0.000 2 C 3.981 3.981 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.980 3.980 0.000 6 C 3.980 3.980 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 67.7 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 77.9 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.96% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 67.7 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 77.9 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.96% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 68.3 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 78.5 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.06% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22292 BLOCKS, COMPUTED 32018 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.62 , TOTAL = 71.0 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 2.93 , TOTAL = 81.4 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 89.55%, TOTAL = 87.15% NSERCH= 12 ENERGY= -379.7765481 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0090982 0.0038935 0.0000000 2 C 6.0 -0.0090982 -0.0038935 0.0000000 3 C 6.0 -0.0023435 -0.0068457 0.0000000 4 C 6.0 0.0023435 0.0068457 0.0000000 5 C 6.0 0.0012350 -0.0023408 0.0000000 6 C 6.0 -0.0012350 0.0023408 0.0000000 7 H 1.0 0.0028631 0.0038401 0.0000000 8 H 1.0 -0.0028631 -0.0038401 0.0000000 9 H 1.0 -0.0005635 -0.0003399 0.0000000 10 H 1.0 0.0005635 0.0003399 0.0000000 11 C 6.0 0.0016107 0.0070293 0.0000000 12 C 6.0 -0.0016107 -0.0070293 0.0000000 13 H 1.0 -0.0016638 -0.0063408 0.0000000 14 H 1.0 0.0016638 0.0063408 0.0000000 15 C 6.0 0.0036750 0.0015920 0.0000000 16 C 6.0 -0.0036750 -0.0015920 0.0000000 17 H 1.0 -0.0013204 -0.0009701 0.0000000 18 H 1.0 0.0013204 0.0009701 0.0000000 19 H 1.0 -0.0034991 0.0024574 0.0000000 20 H 1.0 0.0034991 -0.0024574 0.0000000 MAXIMUM GRADIENT = 0.0090982 RMS GRADIENT = 0.0032283 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006341688 PREDICTED ENERGY CHANGE WAS -0.0006386826 RATIO= 0.993 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.163081 RADIUS OF STEP TAKEN= 0.16308 CURRENT TRUST RADIUS= 0.20769 1NSERCH= 13 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3917614221 -0.2388358453 0.0000000000 C 6.0 0.4777277526 -1.2969241000 0.0000000000 C 6.0 -0.8827295787 -1.0597324264 0.0000000000 H 1.0 0.8209670490 -2.3248919235 0.0000000000 H 1.0 -1.5572736221 -1.9049095065 0.0000000000 C 6.0 -2.8512416820 0.5237642838 0.0000000000 H 1.0 -3.0903750721 1.5722823577 0.0000000000 C 6.0 -3.8097712839 -0.3757722967 0.0000000000 H 1.0 -3.6165431955 -1.4487766553 0.0000000000 H 1.0 -4.8608534854 -0.1045398542 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3917614221 0.2388358453 0.0000000000 C 6.0 1.3917614221 -0.2388358453 0.0000000000 C 6.0 -0.4777277526 1.2969241000 0.0000000000 C 6.0 0.4777277526 -1.2969241000 0.0000000000 C 6.0 0.8827295787 1.0597324264 0.0000000000 C 6.0 -0.8827295787 -1.0597324264 0.0000000000 H 1.0 -0.8209670490 2.3248919235 0.0000000000 H 1.0 0.8209670490 -2.3248919235 0.0000000000 H 1.0 1.5572736221 1.9049095065 0.0000000000 H 1.0 -1.5572736221 -1.9049095065 0.0000000000 C 6.0 2.8512416820 -0.5237642838 0.0000000000 C 6.0 -2.8512416820 0.5237642838 0.0000000000 H 1.0 3.0903750721 -1.5722823577 0.0000000000 H 1.0 -3.0903750721 1.5722823577 0.0000000000 C 6.0 3.8097712839 0.3757722967 0.0000000000 C 6.0 -3.8097712839 -0.3757722967 0.0000000000 H 1.0 3.6165431955 1.4487766553 0.0000000000 H 1.0 -3.6165431955 -1.4487766553 0.0000000000 H 1.0 4.8608534854 0.1045398542 0.0000000000 H 1.0 -4.8608534854 -0.1045398542 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8242113 * 1.3982161 * 2.4194108 * 2 C 2.8242113 * 0.0000000 2.4194108 * 1.3982161 * 3 C 1.3982161 * 2.4194108 * 0.0000000 2.7642257 * 4 C 2.4194108 * 1.3982161 * 2.7642257 * 0.0000000 5 C 2.4180944 * 1.3947734 * 1.3809794 * 2.3912040 * 6 C 1.3947734 * 2.4180944 * 2.3912040 * 1.3809794 * 7 H 2.1627381 * 3.3865716 1.0837578 * 3.8476174 8 H 3.3865716 2.1627381 * 3.8476174 1.0837578 * 9 H 3.3871240 2.1501252 * 2.1238825 * 3.3789285 10 H 2.1501252 * 3.3871240 3.3789285 2.1238825 * 11 C 4.3109899 1.4870329 * 3.7943305 2.4962661 * 12 C 1.4870329 * 4.3109899 2.4962661 * 3.7943305 13 H 4.8342214 2.1594833 * 4.5786137 2.6271178 * 14 H 2.1594833 * 4.8342214 2.6271178 * 4.5786137 15 C 5.2033349 2.4948978 * 4.3853356 3.7283277 16 C 2.4948978 * 5.2033349 3.7283277 4.3853356 17 H 5.1523851 2.7924344 * 4.0970860 4.1702560 18 H 2.7924344 * 5.1523851 4.1702560 4.0970860 19 H 6.2540570 3.4860446 5.4701216 4.6017271 20 H 3.4860446 6.2540570 4.6017271 5.4701216 C C H H 1 C 2.4180944 * 1.3947734 * 2.1627381 * 3.3865716 2 C 1.3947734 * 2.4180944 * 3.3865716 2.1627381 * 3 C 1.3809794 * 2.3912040 * 1.0837578 * 3.8476174 4 C 2.3912040 * 1.3809794 * 3.8476174 1.0837578 * 5 C 0.0000000 2.7584375 * 2.1220770 * 3.3851878 6 C 2.7584375 * 0.0000000 3.3851878 2.1220770 * 7 H 2.1220770 * 3.3851878 0.0000000 4.9311700 8 H 3.3851878 2.1220770 * 4.9311700 0.0000000 9 H 1.0813575 * 3.8396246 2.4150391 * 4.2934098 10 H 3.8396246 1.0813575 * 4.2934098 2.4150391 * 11 C 2.5263614 * 3.7722411 4.6475756 2.7140516 * 12 C 3.7722411 2.5263614 * 2.7140516 * 4.6475756 13 H 3.4352875 4.0060290 5.5214640 2.3909483 * 14 H 4.0060290 3.4352875 2.3909483 * 5.5214640 15 C 3.0058900 4.9071619 5.0242218 4.0282177 16 C 4.9071619 3.0058900 4.0282177 5.0242218 17 H 2.7613570 * 5.1513176 4.5231709 4.6963625 18 H 5.1513176 2.7613570 * 4.6963625 4.5231709 19 H 4.0911933 5.8603990 6.1002498 4.7141087 20 H 5.8603990 4.0911933 4.7141087 6.1002498 H H C C 1 C 3.3871240 2.1501252 * 4.3109899 1.4870329 * 2 C 2.1501252 * 3.3871240 1.4870329 * 4.3109899 3 C 2.1238825 * 3.3789285 3.7943305 2.4962661 * 4 C 3.3789285 2.1238825 * 2.4962661 * 3.7943305 5 C 1.0813575 * 3.8396246 2.5263614 * 3.7722411 6 C 3.8396246 1.0813575 * 3.7722411 2.5263614 * 7 H 2.4150391 * 4.2934098 4.6475756 2.7140516 * 8 H 4.2934098 2.4150391 * 2.7140516 * 4.6475756 9 H 0.0000000 4.9208867 2.7518739 * 4.6198019 10 H 4.9208867 0.0000000 4.6198019 2.7518739 * 11 C 2.7518739 * 4.6198019 0.0000000 5.7978990 12 C 4.6198019 2.7518739 * 5.7978990 0.0000000 13 H 3.8001662 4.6595364 1.0754417 * 6.3004937 14 H 4.6595364 3.8001662 6.3004937 1.0754417 * 15 C 2.7225000 * 5.8315247 1.3145132 * 6.6626568 16 C 5.8315247 2.7225000 * 6.6626568 1.3145132 * 17 H 2.1091819 * 6.1656785 2.1157987 * 6.5335970 18 H 6.1656785 2.1091819 * 6.5335970 2.1157987 * 19 H 3.7623092 6.7253433 2.1055417 * 7.7234811 20 H 6.7253433 3.7623092 7.7234811 2.1055417 * H H C C 1 C 4.8342214 2.1594833 * 5.2033349 2.4948978 * 2 C 2.1594833 * 4.8342214 2.4948978 * 5.2033349 3 C 4.5786137 2.6271178 * 4.3853356 3.7283277 4 C 2.6271178 * 4.5786137 3.7283277 4.3853356 5 C 3.4352875 4.0060290 3.0058900 4.9071619 6 C 4.0060290 3.4352875 4.9071619 3.0058900 7 H 5.5214640 2.3909483 * 5.0242218 4.0282177 8 H 2.3909483 * 5.5214640 4.0282177 5.0242218 9 H 3.8001662 4.6595364 2.7225000 * 5.8315247 10 H 4.6595364 3.8001662 5.8315247 2.7225000 * 11 C 1.0754417 * 6.3004937 1.3145132 * 6.6626568 12 C 6.3004937 1.0754417 * 6.6626568 1.3145132 * 13 H 0.0000000 6.9346925 2.0766434 * 7.0031176 14 H 6.9346925 0.0000000 7.0031176 2.0766434 * 15 C 2.0766434 * 7.0031176 0.0000000 7.6565167 16 C 7.0031176 2.0766434 * 7.6565167 0.0000000 17 H 3.0665372 6.7080553 1.0902639 * 7.6471645 18 H 6.7080553 3.0665372 7.6471645 1.0902639 * 19 H 2.4385091 * 8.0855614 1.0855141 * 8.6839181 20 H 8.0855614 2.4385091 * 8.6839181 1.0855141 * H H H H 1 C 5.1523851 2.7924344 * 6.2540570 3.4860446 2 C 2.7924344 * 5.1523851 3.4860446 6.2540570 3 C 4.0970860 4.1702560 5.4701216 4.6017271 4 C 4.1702560 4.0970860 4.6017271 5.4701216 5 C 2.7613570 * 5.1513176 4.0911933 5.8603990 6 C 5.1513176 2.7613570 * 5.8603990 4.0911933 7 H 4.5231709 4.6963625 6.1002498 4.7141087 8 H 4.6963625 4.5231709 4.7141087 6.1002498 9 H 2.1091819 * 6.1656785 3.7623092 6.7253433 10 H 6.1656785 2.1091819 * 6.7253433 3.7623092 11 C 2.1157987 * 6.5335970 2.1055417 * 7.7234811 12 C 6.5335970 2.1157987 * 7.7234811 2.1055417 * 13 H 3.0665372 6.7080553 2.4385091 * 8.0855614 14 H 6.7080553 3.0665372 8.0855614 2.4385091 * 15 C 1.0902639 * 7.6471645 1.0855141 * 8.6839181 16 C 7.6471645 1.0902639 * 8.6839181 1.0855141 * 17 H 0.0000000 7.7918774 1.8317425 * 8.6185293 18 H 7.7918774 0.0000000 8.6185293 1.8317425 * 19 H 1.8317425 * 8.6185293 0.0000000 9.7239550 20 H 8.6185293 1.8317425 * 9.7239550 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000365 0.000966 -0.000166 0.000000 7 C 2 S 0.000365 0.024302 0.038766 -0.006652 0.000000 8 C 2 X -0.000966 -0.038766 -0.057246 0.011423 0.000000 9 C 2 Y 0.000166 0.006652 0.011423 0.007360 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009320 11 C 3 S 0.000001 0.037671 0.040830 0.047264 0.000000 12 C 3 S 0.037671 0.365538 0.253993 0.294023 0.000000 13 C 3 X -0.040830 -0.253993 -0.017777 -0.267978 0.000000 14 C 3 Y -0.047264 -0.294023 -0.267978 -0.096495 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.213716 16 C 4 S 0.000000 0.001821 0.003244 -0.002665 0.000000 17 C 4 S 0.001821 0.060860 0.069237 -0.056877 0.000000 18 C 4 X -0.003244 -0.069237 -0.061481 0.071427 0.000000 19 C 4 Y 0.002665 0.056877 0.071427 -0.033208 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025468 21 C 5 S 0.000000 0.001830 0.003966 0.001431 0.000000 22 C 5 S 0.001830 0.061030 0.084490 0.030494 0.000000 23 C 5 X -0.003966 -0.084490 -0.103584 -0.046605 0.000000 24 C 5 Y -0.001431 -0.030494 -0.046605 0.008727 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025547 26 C 6 S 0.000001 0.037983 0.022982 -0.058629 0.000000 27 C 6 S 0.037983 0.367266 0.142254 -0.362898 0.000000 28 C 6 X -0.022982 -0.142254 0.142709 0.184556 0.000000 29 C 6 Y 0.058629 0.362898 0.184556 -0.255758 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.215054 31 H 7 S 0.005327 0.096059 0.032760 0.119728 0.000000 32 H 8 S 0.000102 0.006886 0.007425 -0.008603 0.000000 33 H 9 S 0.000102 0.006876 0.009881 0.005583 0.000000 34 H 10 S 0.005500 0.098296 -0.009749 -0.126266 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000313 0.000676 -0.000121 0.000000 37 C 11 X 0.000000 -0.000676 -0.001377 0.000266 0.000000 38 C 11 Y 0.000000 0.000121 0.000266 0.000053 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000101 40 C 12 S 0.000000 0.030351 -0.049633 0.009690 0.000000 41 C 12 S 0.030351 0.322610 -0.349386 0.068209 0.000000 42 C 12 X 0.049633 0.349386 -0.302719 0.094538 0.000000 43 C 12 Y -0.009690 -0.068209 0.094538 0.163074 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.181530 45 H 13 S 0.000000 0.000104 0.000205 -0.000083 0.000000 46 H 14 S 0.005371 0.096633 -0.098145 0.077046 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000011 0.000028 0.000001 0.000000 49 C 15 X 0.000000 -0.000028 -0.000069 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001375 -0.003166 -0.000805 0.000000 53 C 16 S 0.001375 0.051733 -0.075206 -0.019116 0.000000 54 C 16 X 0.003166 0.075206 -0.098758 -0.030509 0.000000 55 C 16 Y 0.000805 0.019116 -0.030509 0.013516 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.021271 57 H 17 S 0.000000 0.000035 0.000076 0.000018 0.000000 58 H 18 S 0.000863 0.027321 -0.032241 -0.024457 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000069 0.005367 -0.008967 -0.000888 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001821 -0.003244 0.002665 0.000000 12 C 3 S 0.001821 0.060860 -0.069237 0.056877 0.000000 13 C 3 X 0.003244 0.069237 -0.061481 0.071427 0.000000 14 C 3 Y -0.002665 -0.056877 0.071427 -0.033208 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025468 16 C 4 S 0.000001 0.037671 -0.040830 -0.047264 0.000000 17 C 4 S 0.037671 0.365538 -0.253993 -0.294023 0.000000 18 C 4 X 0.040830 0.253993 -0.017777 -0.267978 0.000000 19 C 4 Y 0.047264 0.294023 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 71.1 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 81.5 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.17% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3977 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 271 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 271 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1345 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4401 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4401 II,JST,KST,LST = 23 1 1 1 NREC = 32 INTLOC = 32 II,JST,KST,LST = 24 1 1 1 NREC = 32 INTLOC = 32 II,JST,KST,LST = 25 1 1 1 NREC = 32 INTLOC = 32 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3657 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2527 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2527 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2925 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2925 SCHWARZ INEQUALITY TEST SKIPPED 21536 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354373 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.21 , TOTAL = 72.3 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 1.22 , TOTAL = 82.8 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 99.32%, TOTAL = 87.35% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 453.0819446988 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.776459308 -379.776459308 0.006699366 0.003510577 2 1 0 -379.776797888 -0.000338580 0.003203458 0.000969963 3 2 0 -379.776827598 -0.000029710 0.001254076 0.000445720 4 3 0 -379.776830304 -0.000002706 0.000098865 0.000065346 5 4 0 -379.776830385 -0.000000081 0.000078217 0.000021148 6 5 0 -379.776830399 -0.000000014 0.000029135 0.000005843 7 6 0 -379.776830400 -0.000000001 0.000005448 0.000001857 8 7 0 -379.776830400 0.000000000 0.000001729 0.000000452 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7768304000 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0403 -11.0402 -11.0321 -11.0321 -11.0280 BU AG BU AG BU 1 C 1 S 0.701367 0.701447 -0.009583 0.009997 -0.005408 2 C 1 S 0.025787 0.025712 0.003913 -0.003866 -0.003734 3 C 1 X 0.000803 0.000578 -0.002979 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0.128743 59 H 19 S -0.326712 0.071147 -0.102851 -0.054604 0.058146 60 H 20 S -0.326712 0.071147 0.102851 -0.054604 -0.058146 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.81 , TOTAL = 73.1 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.85 , TOTAL = 83.6 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 95.43%, TOTAL = 87.44% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1414.0892748094 TWO ELECTRON ENERGY = 581.2304997106 NUCLEAR REPULSION ENERGY = 453.0819446988 ------------------ TOTAL ENERGY = -379.7768304000 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.2304997106 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1790.9006714701 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 453.0819446988 ------------------ TOTAL POTENTIAL ENERGY = -756.5882270607 TOTAL KINETIC ENERGY = 376.8113966607 VIRIAL RATIO (V/T) = 2.0078698090 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6282737021 BARE H ENERGY= -1414.0892748094 ELECTRONIC ENERGY = -832.8587742558 KINETIC ENERGY= 376.8113966607 N-N REPULSION= 453.0819446988 TOTAL ENERGY= -379.7768295569 SIGMA PART(1+2)= -750.0074360844 (K,V1,2)= 364.3173971227 -1616.1198650115 501.7950318044 PI PART(1+2)= -82.8513381713 (K,V1,2)= 12.4939995380 -174.7808064585 79.4354687492 SIGMA SKELETON, ERROR= -296.9254913856 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001216 1.001393 -0.000273 -0.000254 -0.000462 2 1.001216 1.001393 -0.000273 -0.000254 -0.000462 3 -0.000472 -0.000564 0.000011 0.000035 0.921983 4 -0.000472 -0.000564 0.000011 0.000035 0.921983 5 -0.000472 -0.000564 0.000006 0.000020 0.078967 6 -0.000472 -0.000564 0.000006 0.000020 0.078967 7 0.000001 0.000000 0.000000 0.000000 -0.000451 8 0.000001 0.000000 0.000000 0.000000 -0.000451 9 0.000001 0.000000 0.000000 0.000000 -0.000046 10 0.000001 0.000000 0.000000 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0.000000 10 -0.000029 -0.000440 -0.000468 0.000000 0.000000 11 0.000049 0.000014 0.000013 0.000445 0.000444 12 0.000049 0.000014 0.000013 0.000445 0.000444 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000001 0.000005 0.000004 1.000497 1.000497 16 0.000001 0.000005 0.000004 1.000497 1.000497 17 0.000000 0.000000 0.000000 -0.000470 -0.000470 18 0.000000 0.000000 0.000000 -0.000470 -0.000470 19 0.000000 0.000000 0.000000 -0.000480 -0.000480 20 0.000000 0.000000 0.000000 -0.000480 -0.000480 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315292 0.260120 0.059437 0.100975 0.241029 2 0.315292 0.260120 0.059437 0.100975 0.241029 3 0.273060 0.060206 0.057122 0.416666 0.096125 4 0.273060 0.060206 0.057122 0.416666 0.096125 5 0.275235 0.073673 0.051111 0.355637 0.148623 6 0.275235 0.073673 0.051111 0.355637 0.148623 7 0.016822 0.004615 0.003426 0.063281 0.006205 8 0.016822 0.004615 0.003426 0.063281 0.006205 9 0.017526 0.007453 0.001413 0.052367 0.016269 10 0.017526 0.007453 0.001413 0.052367 0.016269 11 0.072150 0.329364 0.361280 0.005074 0.152981 12 0.072150 0.329364 0.361280 0.005074 0.152981 13 0.005858 0.034932 0.040444 0.000846 0.008362 14 0.005858 0.034932 0.040444 0.000846 0.008362 15 0.021193 0.196157 0.352842 0.003604 0.255228 16 0.021193 0.196157 0.352842 0.003604 0.255228 17 0.001890 0.018552 0.035816 0.001219 0.030902 18 0.001890 0.018552 0.035816 0.001219 0.030902 19 0.000975 0.014930 0.037110 0.000332 0.044277 20 0.000975 0.014930 0.037110 0.000332 0.044277 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.197502 0.231016 0.086159 0.125348 0.094710 2 0.197502 0.231016 0.086159 0.125348 0.094710 3 0.130733 0.274362 0.041170 0.165413 0.147285 4 0.130733 0.274362 0.041170 0.165413 0.147285 5 0.154453 0.233503 0.044979 0.221519 0.098690 6 0.154453 0.233503 0.044979 0.221519 0.098690 7 0.000876 0.129287 0.008681 0.039248 0.068611 8 0.000876 0.129287 0.008681 0.039248 0.068611 9 0.055485 0.030636 0.011878 0.113712 0.031752 10 0.055485 0.030636 0.011878 0.113712 0.031752 11 0.175122 0.037923 0.255907 0.085779 0.198433 12 0.175122 0.037923 0.255907 0.085779 0.198433 13 0.033589 0.006276 0.128220 0.053519 0.080461 14 0.033589 0.006276 0.128220 0.053519 0.080461 15 0.153966 0.036677 0.241417 0.115259 0.169022 16 0.153966 0.036677 0.241417 0.115259 0.169022 17 0.051465 0.001329 0.111275 0.037580 0.109873 18 0.051465 0.001329 0.111275 0.037580 0.109873 19 0.046807 0.018991 0.070316 0.042624 0.001162 20 0.046807 0.018991 0.070316 0.042624 0.001162 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.130567 0.105734 0.006696 0.210264 0.040625 2 0.130567 0.105734 0.006696 0.210264 0.040625 3 0.127616 0.226456 0.023329 0.032133 0.341456 4 0.127616 0.226456 0.023329 0.032133 0.341456 5 0.096903 0.170210 0.060532 0.211891 0.246516 6 0.096903 0.170210 0.060532 0.211891 0.246516 7 0.022143 0.179102 0.000432 0.002601 0.175006 8 0.022143 0.179102 0.000432 0.002601 0.175006 9 0.008344 0.152597 0.036518 0.069557 0.133075 10 0.008344 0.152597 0.036518 0.069557 0.133075 11 0.208704 0.057667 0.241127 0.104194 0.023476 12 0.208704 0.057667 0.241127 0.104194 0.023476 13 0.084409 0.003483 0.081030 0.000209 0.000273 14 0.084409 0.003483 0.081030 0.000209 0.000273 15 0.194966 0.070850 0.353940 0.206448 0.027381 16 0.194966 0.070850 0.353940 0.206448 0.027381 17 0.010537 0.009576 -0.000075 0.138818 0.012143 18 0.010537 0.009576 -0.000075 0.138818 0.012143 19 0.115811 0.024327 0.196471 0.023886 0.000050 20 0.115811 0.024327 0.196471 0.023886 0.000050 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154538 0.029480 0.333681 0.177203 0.236097 2 0.154538 0.029480 0.333681 0.177203 0.236097 3 0.177242 0.101107 0.276352 0.012884 0.235204 4 0.177242 0.101107 0.276352 0.012884 0.235204 5 0.133793 0.070047 0.276665 0.050646 0.171697 6 0.133793 0.070047 0.276665 0.050646 0.171697 7 0.001244 0.063360 0.000000 0.003902 0.038448 8 0.001244 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0.000000 0.000000 -0.052119 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.137632 0.014020 0.250070 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006947 47 C 15 S -0.003403 -0.004751 -0.004529 0.000000 0.000000 48 C 15 S 0.043337 0.060599 0.062255 0.000000 0.000000 49 C 15 X 0.067002 0.012854 0.067164 0.000000 0.000000 50 C 15 Y 0.054811 0.064900 0.004396 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.191733 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003412 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004980 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004170 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008367 -0.001506 -0.015076 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000151 59 H 19 S -0.009602 -0.014512 -0.000835 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000175 41 42 43 44 45 41 C 12 S 0.792375 42 C 12 X 0.000000 0.600808 43 C 12 Y 0.000000 0.000000 0.622680 44 C 12 Z 0.000000 0.000000 0.000000 0.783315 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.603124 46 H 14 S 0.137632 0.014020 0.250070 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000194 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011151 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001390 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016031 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003403 -0.004751 -0.004529 0.000000 0.000000 53 C 16 S 0.043337 0.060599 0.062255 0.000000 0.000000 54 C 16 X 0.067002 0.012854 0.067164 0.000000 0.000000 55 C 16 Y 0.054811 0.064900 0.004396 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.191733 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002092 58 H 18 S -0.008367 -0.001506 -0.015076 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005104 60 H 20 S -0.009602 -0.014512 -0.000835 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.603124 47 C 15 S 0.000000 2.070610 48 C 15 S 0.000000 -0.051781 0.783299 49 C 15 X 0.000000 0.000000 0.000000 0.613886 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.616657 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000194 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011151 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001390 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016031 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006679 0.136798 0.010006 0.250443 58 H 18 S 0.002092 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006826 0.139831 0.240912 0.018981 60 H 20 S -0.005104 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.817348 52 C 16 S 0.000000 2.070610 53 C 16 S 0.000000 -0.051781 0.783299 54 C 16 X 0.000000 0.000000 0.000000 0.613886 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.616657 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006679 0.136798 0.010006 0.250443 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006826 0.139831 0.240912 0.018981 56 57 58 59 60 56 C 16 Z 0.817348 57 H 17 S 0.000000 0.601486 58 H 18 S 0.000000 0.000000 0.601486 59 H 19 S 0.000000 -0.024807 0.000000 0.597062 60 H 20 S 0.000000 0.000000 -0.024807 0.000000 0.597062 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99266 1.98631 2 C 1 S 1.12149 1.02353 3 C 1 X 0.93771 0.98316 4 C 1 Y 0.95404 1.00633 5 C 1 Z 0.99145 0.99053 6 C 2 S 1.99266 1.98631 7 C 2 S 1.12149 1.02353 8 C 2 X 0.93771 0.98316 9 C 2 Y 0.95404 1.00633 10 C 2 Z 0.99145 0.99053 11 C 3 S 1.99278 1.98677 12 C 3 S 1.13384 1.02208 13 C 3 X 0.95919 1.01317 14 C 3 Y 0.97366 1.00835 15 C 3 Z 1.00315 1.00347 16 C 4 S 1.99278 1.98677 17 C 4 S 1.13384 1.02208 18 C 4 X 0.95919 1.01317 19 C 4 Y 0.97366 1.00835 20 C 4 Z 1.00315 1.00347 21 C 5 S 1.99276 1.98676 22 C 5 S 1.13088 1.01924 23 C 5 X 0.96836 1.01512 24 C 5 Y 0.96930 1.01106 25 C 5 Z 1.00230 1.00272 26 C 6 S 1.99276 1.98676 27 C 6 S 1.13088 1.01924 28 C 6 X 0.96836 1.01512 29 C 6 Y 0.96930 1.01106 30 C 6 Z 1.00230 1.00272 31 H 7 S 0.93904 0.97065 32 H 8 S 0.93904 0.97065 33 H 9 S 0.93746 0.96882 34 H 10 S 0.93746 0.96882 35 C 11 S 1.99286 1.98690 36 C 11 S 1.13512 1.02175 37 C 11 X 0.94610 0.99670 38 C 11 Y 0.99009 1.02523 39 C 11 Z 0.99665 0.99592 40 C 12 S 1.99286 1.98690 41 C 12 S 1.13512 1.02175 42 C 12 X 0.94610 0.99670 43 C 12 Y 0.99009 1.02523 44 C 12 Z 0.99665 0.99592 45 H 13 S 0.93690 0.96950 46 H 14 S 0.93690 0.96950 47 C 15 S 1.99294 1.98709 48 C 15 S 1.15026 1.02393 49 C 15 X 0.98845 1.02704 50 C 15 Y 0.98840 1.02559 51 C 15 Z 1.00644 1.00735 52 C 16 S 1.99294 1.98709 53 C 16 S 1.15026 1.02393 54 C 16 X 0.98845 1.02704 55 C 16 Y 0.98840 1.02559 56 C 16 Z 1.00644 1.00735 57 H 17 S 0.93905 0.96792 58 H 18 S 0.93905 0.96792 59 H 19 S 0.93664 0.96702 60 H 20 S 0.93664 0.96702 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7580338 2 -0.0104190 4.7580338 3 0.5025654 -0.0291352 4.7812320 4 -0.0291352 0.5025654 -0.0118639 4.7812320 5 -0.0296660 0.5027035 0.5156977 -0.0332370 4.7795309 6 0.5027035 -0.0296660 -0.0332370 0.5156977 -0.0118998 7 -0.0250652 0.0014319 0.3946589 0.0000390 -0.0272495 8 0.0014319 -0.0250652 0.0000390 0.3946589 0.0013928 9 0.0014327 -0.0254882 -0.0269001 0.0014354 0.3953579 10 -0.0254882 0.0014327 0.0014354 -0.0269001 0.0000383 11 0.0000155 0.4065475 0.0008178 -0.0293891 -0.0256370 12 0.4065475 0.0000155 -0.0293891 0.0008178 0.0008800 13 -0.0000008 -0.0273024 -0.0000188 -0.0040154 0.0011496 14 -0.0273024 -0.0000008 -0.0040154 -0.0000188 0.0000229 15 0.0000000 -0.0258152 0.0000190 0.0007284 -0.0044606 16 -0.0258152 0.0000000 0.0007284 0.0000190 -0.0000080 17 -0.0000004 -0.0038516 -0.0000074 0.0000160 -0.0010362 18 -0.0038516 -0.0000004 0.0000160 -0.0000074 -0.0000006 19 0.0000000 0.0013719 0.0000001 -0.0000164 0.0000221 20 0.0013719 0.0000000 -0.0000164 0.0000001 0.0000001 6 7 8 9 10 6 4.7795309 7 0.0013928 0.6015245 8 -0.0272495 0.0000020 0.6015245 9 0.0000383 -0.0044159 -0.0000350 0.6010921 10 0.3953579 -0.0000350 -0.0044159 0.0000021 0.6010921 11 0.0008800 -0.0000159 -0.0037964 -0.0033231 -0.0000165 12 -0.0256370 -0.0037964 -0.0000159 -0.0000165 -0.0033231 13 0.0000229 0.0000004 0.0005363 0.0000220 -0.0000015 14 0.0011496 0.0005363 0.0000004 -0.0000015 0.0000220 15 -0.0000080 0.0000001 0.0000313 -0.0011243 0.0000001 16 -0.0044606 0.0000313 0.0000001 0.0000001 -0.0011243 17 -0.0000006 0.0000031 0.0000008 -0.0006112 0.0000000 18 -0.0010362 0.0000008 0.0000031 0.0000000 -0.0006112 19 0.0000001 0.0000000 -0.0000019 -0.0000096 0.0000000 20 0.0000221 -0.0000019 0.0000000 0.0000000 -0.0000096 11 12 13 14 15 11 4.7657313 12 0.0000001 4.7657313 13 0.3947746 0.0000000 0.6031242 14 0.0000000 0.3947746 0.0000000 0.6031242 15 0.6038052 0.0000000 -0.0283775 0.0000000 4.7982387 16 0.0000000 0.6038052 0.0000000 -0.0283775 0.0000000 17 -0.0247987 0.0000000 0.0020924 0.0000000 0.3905676 18 0.0000000 -0.0247987 0.0000000 0.0020924 0.0000000 19 -0.0247742 0.0000000 -0.0051042 0.0000000 0.3928969 20 0.0000000 -0.0247742 0.0000000 -0.0051042 0.0000000 16 17 18 19 20 16 4.7982387 17 0.0000000 0.6014857 18 0.3905676 0.0000000 0.6014857 19 0.0000000 -0.0248068 0.0000000 0.5970622 20 0.3928969 0.0000000 -0.0248068 0.0000000 0.5970622 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997358 5.989858 1 C 5.997358 0.002642 5.989858 0.010142 2 C 5.997358 5.989858 2 C 5.997358 0.002642 5.989858 0.010142 3 C 6.062627 6.033842 3 C 6.062627 -0.062627 6.033842 -0.033842 4 C 6.062627 6.033842 4 C 6.062627 -0.062627 6.033842 -0.033842 5 C 6.063601 6.034891 5 C 6.063601 -0.063601 6.034891 -0.034891 6 C 6.063601 6.034891 6 C 6.063601 -0.063601 6.034891 -0.034891 7 H 0.939041 0.970653 7 H 0.939041 0.060959 0.970653 0.029347 8 H 0.939041 0.970653 8 H 0.939041 0.060959 0.970653 0.029347 9 H 0.937455 0.968824 9 H 0.937455 0.062545 0.968824 0.031176 10 H 0.937455 0.968824 10 H 0.937455 0.062545 0.968824 0.031176 11 C 6.060821 6.026495 11 C 6.060821 -0.060821 6.026495 -0.026495 12 C 6.060821 6.026495 12 C 6.060821 -0.060821 6.026495 -0.026495 13 H 0.936902 0.969497 13 H 0.936902 0.063098 0.969497 0.030503 14 H 0.936902 0.969497 14 H 0.936902 0.063098 0.969497 0.030503 15 C 6.126502 6.071002 15 C 6.126502 -0.126502 6.071002 -0.071002 16 C 6.126502 6.071002 16 C 6.126502 -0.126502 6.071002 -0.071002 17 H 0.939053 0.967920 17 H 0.939053 0.060947 0.967920 0.032080 18 H 0.939053 0.967920 18 H 0.939053 0.060947 0.967920 0.032080 19 H 0.936640 0.967018 19 H 0.936640 0.063360 0.967018 0.032982 20 H 0.936640 0.967018 20 H 0.936640 0.063360 0.967018 0.032982 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.824 0.106 1 3 1.398 1.388 1 6 1.395 1.391 1 12 1.487 1.038 2 4 1.398 1.388 2 5 1.395 1.391 2 11 1.487 1.038 3 4 2.764 0.105 3 5 1.381 1.458 3 7 1.084 0.970 4 6 1.381 1.458 4 8 1.084 0.970 5 6 2.758 0.105 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.075 0.968 11 15 1.315 1.941 12 14 1.075 0.968 12 16 1.315 1.941 15 17 1.090 0.973 15 19 1.086 0.976 16 18 1.090 0.973 16 20 1.086 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.981 3.981 0.000 2 C 3.981 3.981 0.000 3 C 3.978 3.978 0.000 4 C 3.978 3.978 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.978 3.978 0.000 12 C 3.978 3.978 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 73.2 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 83.7 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.44% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.01 , TOTAL = 73.2 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 83.7 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.45% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.60 , TOTAL = 73.8 SECONDS ( 1.2 MIN) WALL CLOCK TIME: STEP = 0.60 , TOTAL = 84.3 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.54% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22370 BLOCKS, COMPUTED 31940 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.57 , TOTAL = 76.3 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 2.59 , TOTAL = 86.9 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 99.37%, TOTAL = 87.89% NSERCH= 13 ENERGY= -379.7768304 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0070782 -0.0011019 0.0000000 2 C 6.0 0.0070782 0.0011019 0.0000000 3 C 6.0 -0.0007240 0.0016295 0.0000000 4 C 6.0 0.0007240 -0.0016295 0.0000000 5 C 6.0 0.0000413 -0.0009336 0.0000000 6 C 6.0 -0.0000413 0.0009336 0.0000000 7 H 1.0 0.0030513 0.0021906 0.0000000 8 H 1.0 -0.0030513 -0.0021906 0.0000000 9 H 1.0 0.0001676 0.0005389 0.0000000 10 H 1.0 -0.0001676 -0.0005389 0.0000000 11 C 6.0 -0.0033133 -0.0082774 0.0000000 12 C 6.0 0.0033133 0.0082774 0.0000000 13 H 1.0 -0.0045099 0.0073153 0.0000000 14 H 1.0 0.0045099 -0.0073153 0.0000000 15 C 6.0 -0.0043133 -0.0068627 0.0000000 16 C 6.0 0.0043133 0.0068627 0.0000000 17 H 1.0 -0.0009490 0.0091541 0.0000000 18 H 1.0 0.0009490 -0.0091541 0.0000000 19 H 1.0 0.0041878 0.0012665 0.0000000 20 H 1.0 -0.0041878 -0.0012665 0.0000000 MAXIMUM GRADIENT = 0.0091541 RMS GRADIENT = 0.0036179 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002822529 PREDICTED ENERGY CHANGE WAS -0.0007895984 RATIO= 0.357 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.038327 RADIUS OF STEP TAKEN= 0.03833 CURRENT TRUST RADIUS= 0.16308 1NSERCH= 14 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3886156052 -0.2371841717 0.0000000000 C 6.0 0.4784259974 -1.2964023250 0.0000000000 C 6.0 -0.8821269415 -1.0615515489 0.0000000000 H 1.0 0.8270930174 -2.3215645834 0.0000000000 H 1.0 -1.5566243408 -1.9070929469 0.0000000000 C 6.0 -2.8535870156 0.5189594581 0.0000000000 H 1.0 -3.0933454240 1.5741446880 0.0000000000 C 6.0 -3.8143882955 -0.3776708006 0.0000000000 H 1.0 -3.6208600072 -1.4436007056 0.0000000000 H 1.0 -4.8586910074 -0.1001884678 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3886156052 0.2371841717 0.0000000000 C 6.0 1.3886156052 -0.2371841717 0.0000000000 C 6.0 -0.4784259974 1.2964023250 0.0000000000 C 6.0 0.4784259974 -1.2964023250 0.0000000000 C 6.0 0.8821269415 1.0615515489 0.0000000000 C 6.0 -0.8821269415 -1.0615515489 0.0000000000 H 1.0 -0.8270930174 2.3215645834 0.0000000000 H 1.0 0.8270930174 -2.3215645834 0.0000000000 H 1.0 1.5566243408 1.9070929469 0.0000000000 H 1.0 -1.5566243408 -1.9070929469 0.0000000000 C 6.0 2.8535870156 -0.5189594581 0.0000000000 C 6.0 -2.8535870156 0.5189594581 0.0000000000 H 1.0 3.0933454240 -1.5741446880 0.0000000000 H 1.0 -3.0933454240 1.5741446880 0.0000000000 C 6.0 3.8143882955 0.3776708006 0.0000000000 C 6.0 -3.8143882955 -0.3776708006 0.0000000000 H 1.0 3.6208600072 1.4436007056 0.0000000000 H 1.0 -3.6208600072 -1.4436007056 0.0000000000 H 1.0 4.8586910074 0.1001884678 0.0000000000 H 1.0 -4.8586910074 -0.1001884678 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8174525 * 1.3965630 * 2.4161399 * 2 C 2.8174525 * 0.0000000 2.4161399 * 1.3965630 * 3 C 1.3965630 * 2.4161399 * 0.0000000 2.7637297 * 4 C 2.4161399 * 1.3965630 * 2.7637297 * 0.0000000 5 C 2.4157511 * 1.3940033 * 1.3806735 * 2.3922627 * 6 C 1.3940033 * 2.4157511 * 2.3922627 * 1.3806735 * 7 H 2.1586916 * 3.3847540 1.0828326 * 3.8463053 8 H 3.3847540 2.1586916 * 3.8463053 1.0828326 * 9 H 3.3857102 2.1508490 * 2.1247054 * 3.3800730 10 H 2.1508490 * 3.3857102 3.3800730 2.1247054 * 11 C 4.3090644 1.4918239 * 3.7944498 2.4991613 * 12 C 1.4918239 * 4.3090644 2.4991613 * 3.7944498 13 H 4.8341377 2.1664642 * 4.5823129 2.6296282 * 14 H 2.1664642 * 4.8341377 2.6296282 * 4.5823129 15 C 5.2049002 2.5024827 * 4.3900253 3.7324476 16 C 2.5024827 * 5.2049002 3.7324476 4.3900253 17 H 5.1526970 2.7942714 * 4.1019280 4.1692335 18 H 2.7942714 * 5.1526970 4.1692335 4.1019280 19 H 6.2488085 3.4864371 5.4695288 4.5975197 20 H 3.4864371 6.2488085 4.5975197 5.4695288 C C H H 1 C 2.4157511 * 1.3940033 * 2.1586916 * 3.3847540 2 C 1.3940033 * 2.4157511 * 3.3847540 2.1586916 * 3 C 1.3806735 * 2.3922627 * 1.0828326 * 3.8463053 4 C 2.3922627 * 1.3806735 * 3.8463053 1.0828326 * 5 C 0.0000000 2.7604635 * 2.1234561 * 3.3835637 6 C 2.7604635 * 0.0000000 3.3835637 2.1234561 * 7 H 2.1234561 * 3.3835637 0.0000000 4.9289938 8 H 3.3835637 2.1234561 * 4.9289938 0.0000000 9 H 1.0816131 * 3.8419211 2.4194824 * 4.2911258 10 H 3.8419211 1.0816131 * 4.2911258 2.4194824 * 11 C 2.5267904 * 3.7749126 4.6492991 2.7122063 * 12 C 3.7749126 2.5267904 * 2.7122063 * 4.6492991 13 H 3.4404043 4.0083827 5.5268787 2.3863228 * 14 H 4.0083827 3.4404043 2.3863228 * 5.5268787 15 C 3.0109549 4.9120888 5.0321041 4.0261402 16 C 4.9120888 3.0109549 4.0261402 5.0321041 17 H 2.7652523 * 5.1529292 4.5337740 4.6884543 18 H 5.1529292 2.7652523 * 4.6884543 4.5337740 19 H 4.0911222 5.8571862 6.1043142 4.7030490 20 H 5.8571862 4.0911222 4.7030490 6.1043142 H H C C 1 C 3.3857102 2.1508490 * 4.3090644 1.4918239 * 2 C 2.1508490 * 3.3857102 1.4918239 * 4.3090644 3 C 2.1247054 * 3.3800730 3.7944498 2.4991613 * 4 C 3.3800730 2.1247054 * 2.4991613 * 3.7944498 5 C 1.0816131 * 3.8419211 2.5267904 * 3.7749126 6 C 3.8419211 1.0816131 * 3.7749126 2.5267904 * 7 H 2.4194824 * 4.2911258 4.6492991 2.7122063 * 8 H 4.2911258 2.4194824 * 2.7122063 * 4.6492991 9 H 0.0000000 4.9234471 2.7509712 * 4.6235137 10 H 4.9234471 0.0000000 4.6235137 2.7509712 * 11 C 2.7509712 * 4.6235137 0.0000000 5.8007854 12 C 4.6235137 2.7509712 * 5.8007854 0.0000000 13 H 3.8053288 4.6618744 1.0820813 * 6.3045294 14 H 4.6618744 3.8053288 6.3045294 1.0820813 * 15 C 2.7270186 * 5.8367733 1.3141860 * 6.6694720 16 C 5.8367733 2.7270186 * 6.6694720 1.3141860 * 17 H 2.1156309 * 6.1671300 2.1072139 * 6.5401396 18 H 6.1671300 2.1156309 * 6.5401396 2.1072139 * 19 H 3.7641132 6.7220123 2.0985200 * 7.7236391 20 H 6.7220123 3.7641132 7.7236391 2.0985200 * H H C C 1 C 4.8341377 2.1664642 * 5.2049002 2.5024827 * 2 C 2.1664642 * 4.8341377 2.5024827 * 5.2049002 3 C 4.5823129 2.6296282 * 4.3900253 3.7324476 4 C 2.6296282 * 4.5823129 3.7324476 4.3900253 5 C 3.4404043 4.0083827 3.0109549 4.9120888 6 C 4.0083827 3.4404043 4.9120888 3.0109549 7 H 5.5268787 2.3863228 * 5.0321041 4.0261402 8 H 2.3863228 * 5.5268787 4.0261402 5.0321041 9 H 3.8053288 4.6618744 2.7270186 * 5.8367733 10 H 4.6618744 3.8053288 5.8367733 2.7270186 * 11 C 1.0820813 * 6.3045294 1.3141860 * 6.6694720 12 C 6.3045294 1.0820813 * 6.6694720 1.3141860 * 13 H 0.0000000 6.9416763 2.0807418 * 7.0105873 14 H 6.9416763 0.0000000 7.0105873 2.0807418 * 15 C 2.0807418 * 7.0105873 0.0000000 7.6660794 16 C 7.0105873 2.0807418 * 7.6660794 0.0000000 17 H 3.0635043 6.7154744 1.0833558 * 7.6550602 18 H 6.7154744 3.0635043 7.6550602 1.0833558 * 19 H 2.4330714 * 8.0874860 1.0805390 * 8.6862336 20 H 8.0874860 2.4330714 * 8.6862336 1.0805390 * H H H H 1 C 5.1526970 2.7942714 * 6.2488085 3.4864371 2 C 2.7942714 * 5.1526970 3.4864371 6.2488085 3 C 4.1019280 4.1692335 5.4695288 4.5975197 4 C 4.1692335 4.1019280 4.5975197 5.4695288 5 C 2.7652523 * 5.1529292 4.0911222 5.8571862 6 C 5.1529292 2.7652523 * 5.8571862 4.0911222 7 H 4.5337740 4.6884543 6.1043142 4.7030490 8 H 4.6884543 4.5337740 4.7030490 6.1043142 9 H 2.1156309 * 6.1671300 3.7641132 6.7220123 10 H 6.1671300 2.1156309 * 6.7220123 3.7641132 11 C 2.1072139 * 6.5401396 2.0985200 * 7.7236391 12 C 6.5401396 2.1072139 * 7.7236391 2.0985200 * 13 H 3.0635043 6.7154744 2.4330714 * 8.0874860 14 H 6.7154744 3.0635043 8.0874860 2.4330714 * 15 C 1.0833558 * 7.6550602 1.0805390 * 8.6862336 16 C 7.6550602 1.0833558 * 8.6862336 1.0805390 * 17 H 0.0000000 7.7960529 1.8267408 * 8.6189367 18 H 7.7960529 0.0000000 8.6189367 1.8267408 * 19 H 1.8267408 * 8.6189367 0.0000000 9.7194477 20 H 8.6189367 1.8267408 * 9.7194477 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000376 0.000993 -0.000170 0.000000 7 C 2 S 0.000376 0.024700 0.039348 -0.006721 0.000000 8 C 2 X -0.000993 -0.039348 -0.058014 0.011529 0.000000 9 C 2 Y 0.000170 0.006721 0.011529 0.007516 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009486 11 C 3 S 0.000001 0.037821 0.040867 0.047558 0.000000 12 C 3 S 0.037821 0.366367 0.253614 0.295139 0.000000 13 C 3 X -0.040867 -0.253614 -0.016033 -0.268113 0.000000 14 C 3 Y -0.047558 -0.295139 -0.268113 -0.097655 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214358 16 C 4 S 0.000000 0.001843 0.003279 -0.002693 0.000000 17 C 4 S 0.001843 0.061284 0.069666 -0.057223 0.000000 18 C 4 X -0.003279 -0.069666 -0.061776 0.071824 0.000000 19 C 4 Y 0.002693 0.057223 0.071824 -0.033331 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025666 21 C 5 S 0.000000 0.001846 0.003993 0.001450 0.000000 22 C 5 S 0.001846 0.061335 0.084804 0.030787 0.000000 23 C 5 X -0.003993 -0.084804 -0.103781 -0.047003 0.000000 24 C 5 Y -0.001450 -0.030787 -0.047003 0.008625 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025689 26 C 6 S 0.000001 0.038054 0.022922 -0.058776 0.000000 27 C 6 S 0.038054 0.367653 0.141723 -0.363405 0.000000 28 C 6 X -0.022922 -0.141723 0.143608 0.183970 0.000000 29 C 6 Y 0.058776 0.363405 0.183970 -0.256381 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.215354 31 H 7 S 0.005382 0.096772 0.032497 0.120631 0.000000 32 H 8 S 0.000103 0.006917 0.007470 -0.008627 0.000000 33 H 9 S 0.000102 0.006900 0.009905 0.005616 0.000000 34 H 10 S 0.005490 0.098167 -0.009881 -0.126110 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000315 0.000680 -0.000121 0.000000 37 C 11 X 0.000000 -0.000680 -0.001386 0.000265 0.000000 38 C 11 Y 0.000000 0.000121 0.000265 0.000054 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000102 40 C 12 S 0.000000 0.029994 -0.049098 0.009444 0.000000 41 C 12 S 0.029994 0.320387 -0.347837 0.066904 0.000000 42 C 12 X 0.049098 0.347837 -0.302762 0.092839 0.000000 43 C 12 Y -0.009444 -0.066904 0.092839 0.162060 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.179917 45 H 13 S 0.000000 0.000104 0.000205 -0.000083 0.000000 46 H 14 S 0.005277 0.095407 -0.097095 0.076149 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000011 0.000027 0.000001 0.000000 49 C 15 X 0.000000 -0.000027 -0.000068 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001336 -0.003086 -0.000782 0.000000 53 C 16 S 0.001336 0.050884 -0.074121 -0.018787 0.000000 54 C 16 X 0.003086 0.074121 -0.097588 -0.030029 0.000000 55 C 16 Y 0.000782 0.018787 -0.030029 0.013274 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020886 57 H 17 S 0.000000 0.000035 0.000076 0.000018 0.000000 58 H 18 S 0.000858 0.027212 -0.032212 -0.024254 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000068 0.005362 -0.008960 -0.000871 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001843 -0.003279 0.002693 0.000000 12 C 3 S 0.001843 0.061284 -0.069666 0.057223 0.000000 13 C 3 X 0.003279 0.069666 -0.061776 0.071824 0.000000 14 C 3 Y -0.002693 -0.057223 0.071824 -0.033331 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025666 16 C 4 S 0.000001 0.037821 -0.040867 -0.047558 0.000000 17 C 4 S 0.037821 0.366367 -0.253614 -0.295139 0.000000 18 C 4 X 0.040867 0.253614 -0.016033 -0.268113 0.000000 19 C 4 Y 0.047558 0.295139 -0.268113 -0.097655 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214358 21 C 5 S 0.000001 0.038054 -0.022922 0.058776 0.000000 22 C 5 S 0.038054 0.367653 -0.141723 0.363405 0.000000 23 C 5 X 0.022922 0.141723 0.143608 0.183970 0.000000 24 C 5 Y -0.058776 -0.363405 0.183970 -0.256381 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.215354 26 C 6 S 0.000000 0.001846 -0.003993 -0.001450 0.000000 27 C 6 S 0.001846 0.061335 -0.084804 -0.030787 0.000000 28 C 6 X 0.003993 0.084804 -0.103781 -0.047003 0.000000 29 C 6 Y 0.001450 0.030787 -0.047003 0.008625 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025689 31 H 7 S 0.000103 0.006917 -0.007470 0.008627 0.000000 32 H 8 S 0.005382 0.096772 -0.032497 -0.120631 0.000000 33 H 9 S 0.005490 0.098167 0.009881 0.126110 0.000000 34 H 10 S 0.000102 0.006900 -0.009905 -0.005616 0.000000 35 C 11 S 0.000000 0.029994 0.049098 -0.009444 0.000000 36 C 11 S 0.029994 0.320387 0.347837 -0.066904 0.000000 37 C 11 X -0.049098 -0.347837 -0.302762 0.092839 0.000000 38 C 11 Y 0.009444 0.066904 0.092839 0.162060 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.179917 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000315 -0.000680 0.000121 0.000000 42 C 12 X 0.000000 0.000680 -0.001386 0.000265 0.000000 43 C 12 Y 0.000000 -0.000121 0.000265 0.000054 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000102 45 H 13 S 0.005277 0.095407 0.097095 -0.076149 0.000000 46 H 14 S 0.000000 0.000104 -0.000205 0.000083 0.000000 47 C 15 S 0.000000 0.001336 0.003086 0.000782 0.000000 48 C 15 S 0.001336 0.050884 0.074121 0.018787 0.000000 49 C 15 X -0.003086 -0.074121 -0.097588 -0.030029 0.000000 50 C 15 Y -0.000782 -0.018787 -0.030029 0.013274 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020886 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000011 -0.000027 -0.000001 0.000000 54 C 16 X 0.000000 0.000027 -0.000068 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000003 57 H 17 S 0.000858 0.027212 0.032212 0.024254 0.000000 58 H 18 S 0.000000 0.000035 -0.000076 -0.000018 0.000000 59 H 19 S 0.000068 0.005362 0.008960 0.000871 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000472 0.000429 -0.001163 0.000000 17 C 4 S 0.000472 0.028078 0.015524 -0.042065 0.000000 18 C 4 X -0.000429 -0.015524 0.001629 0.025118 0.000000 19 C 4 Y 0.001163 0.042065 0.025118 -0.057164 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.010898 21 C 5 S 0.000001 0.039286 0.064175 -0.011078 0.000000 22 C 5 S 0.039286 0.374390 0.389110 -0.067166 0.000000 23 C 5 X -0.064175 -0.389110 -0.312554 0.092030 0.000000 24 C 5 Y 0.011078 0.067166 0.092030 0.204717 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.220603 26 C 6 S 0.000000 0.002011 -0.000774 -0.004519 0.000000 27 C 6 S 0.002011 0.064459 -0.015906 -0.092905 0.000000 28 C 6 X 0.000774 0.015906 0.022808 -0.025360 0.000000 29 C 6 Y 0.004519 0.092905 -0.025360 -0.120974 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.027150 31 H 7 S 0.063326 0.494886 -0.151249 0.444707 0.000000 32 H 8 S 0.000015 0.002079 0.001260 -0.003493 0.000000 33 H 9 S 0.005864 0.102938 0.126263 0.037890 0.000000 34 H 10 S 0.000105 0.006997 -0.003680 -0.010932 0.000000 35 C 11 S 0.000000 0.000003 0.000009 -0.000005 0.000000 36 C 11 S 0.000003 0.001695 0.002943 -0.001603 0.000000 37 C 11 X -0.000009 -0.002943 -0.004690 0.002864 0.000000 38 C 11 Y 0.000005 0.001603 0.002864 -0.000994 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000566 40 C 12 S 0.000000 0.001353 -0.003060 -0.001002 0.000000 41 C 12 S 0.001353 0.051255 -0.073141 -0.023941 0.000000 42 C 12 X 0.003060 0.073141 -0.093500 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-0.000437 -0.000139 0.000000 16 17 18 19 20 16 C 4 S 1.000000 17 C 4 S 0.248362 1.000000 18 C 4 X 0.000000 0.000000 1.000000 19 C 4 Y 0.000000 0.000000 0.000000 1.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000 21 C 5 S 0.000000 0.002011 0.000774 0.004519 0.000000 22 C 5 S 0.002011 0.064459 0.015906 0.092905 0.000000 23 C 5 X -0.000774 -0.015906 0.022808 -0.025360 0.000000 24 C 5 Y -0.004519 -0.092905 -0.025360 -0.120974 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.027150 26 C 6 S 0.000001 0.039286 -0.064175 0.011078 0.000000 27 C 6 S 0.039286 0.374390 -0.389110 0.067166 0.000000 28 C 6 X 0.064175 0.389110 -0.312554 0.092030 0.000000 29 C 6 Y -0.011078 -0.067166 0.092030 0.204717 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.220603 31 H 7 S 0.000015 0.002079 -0.001260 0.003493 0.000000 32 H 8 S 0.063326 0.494886 0.151249 -0.444707 0.000000 33 H 9 S 0.000105 0.006997 0.003680 0.010932 0.000000 34 H 10 S 0.005864 0.102938 -0.126263 -0.037890 0.000000 35 C 11 S 0.000000 0.001353 0.003060 0.001002 0.000000 36 C 11 S 0.001353 0.051255 0.073141 0.023941 0.000000 37 C 11 X -0.003060 -0.073141 -0.093500 -0.037496 0.000000 38 C 11 Y -0.001002 -0.023941 -0.037496 0.008780 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.021054 40 C 12 S 0.000000 0.000003 -0.000009 0.000005 0.000000 41 C 12 S 0.000003 0.001695 -0.002943 0.001603 0.000000 42 C 12 X 0.000009 0.002943 -0.004690 0.002864 0.000000 43 C 12 Y -0.000005 -0.001603 0.002864 -0.000994 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000566 45 H 13 S 0.001443 0.038585 0.055000 -0.005842 0.000000 46 H 14 S 0.000000 0.000236 -0.000375 0.000301 0.000000 47 C 15 S 0.000000 0.000004 0.000013 0.000006 0.000000 48 C 15 S 0.000004 0.002050 0.003576 0.001795 0.000000 49 C 15 X -0.000013 -0.003576 -0.005748 -0.003230 0.000000 50 C 15 Y -0.000006 -0.001795 -0.003230 -0.000933 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000688 52 C 16 S 0.000000 0.000000 0.000000 0.000000 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 76.5 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 87.0 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.91% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3978 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1343 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4379 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4379 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4989 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4989 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4989 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3590 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2329 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2329 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2690 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2690 SCHWARZ INEQUALITY TEST SKIPPED 21562 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354141 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.26 , TOTAL = 77.7 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 1.27 , TOTAL = 88.3 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 99.36%, TOTAL = 88.07% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.9917656520 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777352252 -379.777352252 0.003071347 0.001069488 2 1 0 -379.777382558 -0.000030306 0.001342157 0.000415207 3 2 0 -379.777386209 -0.000003652 0.000282824 0.000109152 4 3 0 -379.777386410 -0.000000200 0.000108092 0.000026433 5 4 0 -379.777386427 -0.000000018 0.000034196 0.000010359 6 5 0 -379.777386430 -0.000000002 0.000004858 0.000001964 7 6 0 -379.777386430 0.000000000 0.000002091 0.000000690 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7773864297 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0405 -11.0404 -11.0323 -11.0323 -11.0284 BU AG BU AG BU 1 C 1 S 0.701353 0.701438 -0.010044 0.010478 -0.005329 2 C 1 S 0.025770 0.025695 0.003850 -0.003800 -0.003502 3 C 1 X 0.000831 0.000599 -0.002968 0.002954 -0.001604 4 C 1 Y -0.000085 -0.000045 0.000429 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0.000054 -0.000033 0.003109 23 C 5 X 0.001111 -0.001122 -0.000017 0.000013 0.002708 24 C 5 Y -0.002958 0.003015 0.000011 0.000061 -0.000643 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.009035 0.006508 0.001842 -0.003505 -0.222722 27 C 6 S -0.004908 -0.004738 -0.000054 -0.000033 -0.003109 28 C 6 X 0.001111 0.001122 -0.000017 -0.000013 0.002708 29 C 6 Y -0.002958 -0.003015 0.000011 -0.000061 -0.000643 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000056 -0.000043 -0.000003 0.000006 -0.004511 32 H 8 S -0.000056 -0.000043 0.000003 0.000006 0.004511 33 H 9 S -0.000057 -0.000043 -0.000101 -0.000104 -0.001393 34 H 10 S 0.000057 -0.000043 0.000101 -0.000104 0.001393 35 C 11 S 0.009289 -0.009702 0.701140 0.701118 -0.001807 36 C 11 S 0.004562 -0.004638 0.025447 0.025435 -0.000238 37 C 11 X -0.002899 0.002943 0.000735 0.000743 0.000018 38 C 11 Y 0.000610 -0.000619 0.000589 0.000587 -0.000088 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.72 , TOTAL = 78.5 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 1.06 , TOTAL = 89.3 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 68.02%, TOTAL = 87.83% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1413.8921013271 TWO ELECTRON ENERGY = 581.1229492455 NUCLEAR REPULSION ENERGY = 452.9917656520 ------------------ TOTAL ENERGY = -379.7773864297 ELECTRON-ELECTRON POTENTIAL ENERGY = 581.1229492455 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1790.7106319511 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.9917656520 ------------------ TOTAL POTENTIAL ENERGY = -756.5959170537 TOTAL KINETIC ENERGY = 376.8185306240 VIRIAL RATIO (V/T) = 2.0078522036 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6461990877 BARE H ENERGY= -1413.8921013271 ELECTRONIC ENERGY = -832.7691502074 KINETIC ENERGY= 376.8185306240 N-N REPULSION= 452.9917656520 TOTAL ENERGY= -379.7773845554 SIGMA PART(1+2)= -749.9383211443 (K,V1,2)= 364.3255404204 -1615.9751587477 501.7112971830 PI PART(1+2)= -82.8308290631 (K,V1,2)= 12.4929902037 -174.7354732035 79.4116539367 SIGMA SKELETON, ERROR= -296.9465554923 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001168 1.001359 -0.000247 -0.000226 -0.000459 2 1.001168 1.001359 -0.000247 -0.000226 -0.000459 3 -0.000460 -0.000560 0.000012 0.000039 0.900811 4 -0.000460 -0.000560 0.000012 0.000039 0.900811 5 -0.000461 -0.000560 0.000007 0.000025 0.100141 6 -0.000461 -0.000560 0.000007 0.000025 0.100141 7 0.000001 0.000000 0.000000 0.000000 -0.000443 8 0.000001 0.000000 0.000000 0.000000 -0.000443 9 0.000001 0.000000 0.000000 0.000000 -0.000057 10 0.000001 0.000000 0.000000 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0.000041 0.000024 0.000000 41 C 12 S 0.000021 -0.002456 -0.004139 -0.002008 0.000000 42 C 12 X 0.000041 -0.003679 -0.003362 -0.003689 0.000000 43 C 12 Y 0.000026 -0.002649 -0.001799 -0.001171 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000920 45 H 13 S 0.000000 0.000008 0.000016 -0.000001 0.000000 46 H 14 S -0.000001 0.000361 0.000224 0.000551 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000002 0.000004 0.000000 0.000000 53 C 16 S 0.000002 -0.000479 -0.000836 -0.000022 0.000000 54 C 16 X 0.000004 -0.000714 -0.000856 -0.000071 0.000000 55 C 16 Y 0.000000 -0.000078 -0.000227 -0.000125 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000940 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000004 -0.000389 -0.000414 -0.000187 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000009 0.000020 -0.000008 0.000000 31 32 33 34 35 31 H 7 S 0.600907 32 H 8 S 0.000002 0.600907 33 H 9 S -0.004365 -0.000035 0.600457 34 H 10 S -0.000035 -0.004365 0.000002 0.600457 35 C 11 S 0.000000 0.000016 0.000011 0.000000 2.070833 36 C 11 S -0.000004 -0.001761 -0.001350 -0.000005 -0.052339 37 C 11 X -0.000009 -0.001816 -0.001075 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000278 -0.000934 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000016 0.000000 0.000000 0.000011 0.000000 41 C 12 S -0.001761 -0.000004 -0.000005 -0.001350 0.000000 42 C 12 X -0.001816 -0.000009 -0.000012 -0.001075 0.000000 43 C 12 Y -0.000278 -0.000002 0.000001 -0.000934 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000546 0.000023 -0.000001 -0.006797 46 H 14 S 0.000546 0.000000 -0.000001 0.000023 0.000000 47 C 15 S 0.000000 0.000000 0.000006 0.000000 0.000000 48 C 15 S 0.000000 0.000010 -0.000532 0.000000 -0.003415 49 C 15 X 0.000000 0.000018 0.000153 0.000000 -0.005030 50 C 15 Y 0.000000 0.000004 -0.000728 0.000000 -0.004165 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000006 0.000000 53 C 16 S 0.000010 0.000000 0.000000 -0.000532 0.000000 54 C 16 X 0.000018 0.000000 0.000000 0.000153 0.000000 55 C 16 Y 0.000004 0.000000 0.000000 -0.000728 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000003 0.000001 -0.000589 0.000000 0.000155 58 H 18 S 0.000001 0.000003 0.000000 -0.000589 0.000000 59 H 19 S 0.000000 -0.000002 -0.000010 0.000000 0.000178 60 H 20 S -0.000002 0.000000 0.000000 -0.000010 0.000000 36 37 38 39 40 36 C 11 S 0.796204 37 C 11 X 0.000000 0.600526 38 C 11 Y 0.000000 0.000000 0.622306 39 C 11 Z 0.000000 0.000000 0.000000 0.780774 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070833 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052339 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.136469 0.013926 0.249677 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006797 47 C 15 S -0.003400 -0.004755 -0.004498 0.000000 0.000000 48 C 15 S 0.043198 0.060446 0.061827 0.000000 0.000000 49 C 15 X 0.067687 0.013252 0.067330 0.000000 0.000000 50 C 15 Y 0.054726 0.064748 0.004034 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.191979 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003415 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005030 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004165 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008532 -0.001532 -0.015258 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000155 59 H 19 S -0.009774 -0.014628 -0.000810 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000178 41 42 43 44 45 41 C 12 S 0.796204 42 C 12 X 0.000000 0.600526 43 C 12 Y 0.000000 0.000000 0.622306 44 C 12 Z 0.000000 0.000000 0.000000 0.780774 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.606057 46 H 14 S 0.136469 0.013926 0.249677 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000193 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011110 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001413 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016007 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003400 -0.004755 -0.004498 0.000000 0.000000 53 C 16 S 0.043198 0.060446 0.061827 0.000000 0.000000 54 C 16 X 0.067687 0.013252 0.067330 0.000000 0.000000 55 C 16 Y 0.054726 0.064748 0.004034 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.191979 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002111 58 H 18 S -0.008532 -0.001532 -0.015258 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005186 60 H 20 S -0.009774 -0.014628 -0.000810 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.606057 47 C 15 S 0.000000 2.070613 48 C 15 S 0.000000 -0.051580 0.779795 49 C 15 X 0.000000 0.000000 0.000000 0.614281 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617301 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000193 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011110 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001413 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016007 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006816 0.137542 0.009941 0.251335 58 H 18 S 0.002111 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006935 0.140773 0.240574 0.019738 60 H 20 S -0.005186 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820088 52 C 16 S 0.000000 2.070613 53 C 16 S 0.000000 -0.051580 0.779795 54 C 16 X 0.000000 0.000000 0.000000 0.614281 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617301 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006816 0.137542 0.009941 0.251335 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006935 0.140773 0.240574 0.019738 56 57 58 59 60 56 C 16 Z 0.820088 57 H 17 S 0.000000 0.599191 58 H 18 S 0.000000 0.000000 0.599191 59 H 19 S 0.000000 -0.024740 0.000000 0.594965 60 H 20 S 0.000000 0.000000 -0.024740 0.000000 0.594965 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99267 1.98631 2 C 1 S 1.12192 1.02406 3 C 1 X 0.93726 0.98258 4 C 1 Y 0.95405 1.00648 5 C 1 Z 0.99155 0.99064 6 C 2 S 1.99267 1.98631 7 C 2 S 1.12192 1.02406 8 C 2 X 0.93726 0.98258 9 C 2 Y 0.95405 1.00648 10 C 2 Z 0.99155 0.99064 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13317 1.02128 13 C 3 X 0.95963 1.01351 14 C 3 Y 0.97419 1.00899 15 C 3 Z 1.00316 1.00346 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13317 1.02128 18 C 4 X 0.95963 1.01351 19 C 4 Y 0.97419 1.00899 20 C 4 Z 1.00316 1.00346 21 C 5 S 1.99276 1.98677 22 C 5 S 1.13074 1.01899 23 C 5 X 0.96833 1.01510 24 C 5 Y 0.96976 1.01148 25 C 5 Z 1.00187 1.00228 26 C 6 S 1.99276 1.98677 27 C 6 S 1.13074 1.01899 28 C 6 X 0.96833 1.01510 29 C 6 Y 0.96976 1.01148 30 C 6 Z 1.00187 1.00228 31 H 7 S 0.93863 0.97035 32 H 8 S 0.93863 0.97035 33 H 9 S 0.93706 0.96851 34 H 10 S 0.93706 0.96851 35 C 11 S 1.99288 1.98688 36 C 11 S 1.13738 1.02449 37 C 11 X 0.94520 0.99555 38 C 11 Y 0.98840 1.02350 39 C 11 Z 0.99393 0.99332 40 C 12 S 1.99288 1.98688 41 C 12 S 1.13738 1.02449 42 C 12 X 0.94520 0.99555 43 C 12 Y 0.98840 1.02350 44 C 12 Z 0.99393 0.99332 45 H 13 S 0.93853 0.97058 46 H 14 S 0.93853 0.97058 47 C 15 S 1.99293 1.98713 48 C 15 S 1.14822 1.02116 49 C 15 X 0.98984 1.02864 50 C 15 Y 0.99016 1.02743 51 C 15 Z 1.00949 1.01030 52 C 16 S 1.99293 1.98713 53 C 16 S 1.14822 1.02116 54 C 16 X 0.98984 1.02864 55 C 16 Y 0.99016 1.02743 56 C 16 Z 1.00949 1.01030 57 H 17 S 0.93801 0.96727 58 H 18 S 0.93801 0.96727 59 H 19 S 0.93552 0.96621 60 H 20 S 0.93552 0.96621 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7586013 2 -0.0106381 4.7586013 3 0.5033135 -0.0293842 4.7805109 4 -0.0293842 0.5033135 -0.0118755 4.7805109 5 -0.0297789 0.5029088 0.5155938 -0.0331042 4.7789352 6 0.5029088 -0.0297789 -0.0331042 0.5155938 -0.0118491 7 -0.0252754 0.0014369 0.3948766 0.0000386 -0.0270858 8 0.0014369 -0.0252754 0.0000386 0.3948766 0.0014003 9 0.0014364 -0.0253982 -0.0268342 0.0014289 0.3953758 10 -0.0253982 0.0014364 0.0014289 -0.0268342 0.0000374 11 0.0000160 0.4051822 0.0008218 -0.0291980 -0.0256978 12 0.4051822 0.0000160 -0.0291980 0.0008218 0.0008770 13 -0.0000008 -0.0271334 -0.0000187 -0.0039653 0.0011350 14 -0.0271334 -0.0000008 -0.0039653 -0.0000187 0.0000221 15 0.0000000 -0.0253786 0.0000182 0.0007145 -0.0043361 16 -0.0253786 0.0000000 0.0007145 0.0000182 -0.0000079 17 -0.0000004 -0.0038263 -0.0000080 0.0000157 -0.0009865 18 -0.0038263 -0.0000004 0.0000157 -0.0000080 -0.0000006 19 0.0000000 0.0013683 0.0000001 -0.0000163 0.0000208 20 0.0013683 0.0000000 -0.0000163 0.0000001 0.0000001 6 7 8 9 10 6 4.7789352 7 0.0014003 0.6009072 8 -0.0270858 0.0000020 0.6009072 9 0.0000374 -0.0043651 -0.0000350 0.6004567 10 0.3953758 -0.0000350 -0.0043651 0.0000021 0.6004567 11 0.0008770 -0.0000160 -0.0038391 -0.0033475 -0.0000164 12 -0.0256978 -0.0038391 -0.0000160 -0.0000164 -0.0033475 13 0.0000221 0.0000004 0.0005457 0.0000232 -0.0000014 14 0.0011350 0.0005457 0.0000004 -0.0000014 0.0000232 15 -0.0000079 0.0000001 0.0000321 -0.0011013 0.0000001 16 -0.0043361 0.0000321 0.0000001 0.0000001 -0.0011013 17 -0.0000006 0.0000030 0.0000008 -0.0005891 0.0000000 18 -0.0009865 0.0000008 0.0000030 0.0000000 -0.0005891 19 0.0000001 0.0000000 -0.0000020 -0.0000097 0.0000000 20 0.0000208 -0.0000020 0.0000000 0.0000000 -0.0000097 11 12 13 14 15 11 4.7659645 12 0.0000001 4.7659645 13 0.3932750 0.0000000 0.6060573 14 0.0000000 0.3932750 0.0000000 0.6060573 15 0.6039652 0.0000000 -0.0283378 0.0000000 4.7989186 16 0.0000000 0.6039652 0.0000000 -0.0283378 0.0000000 17 -0.0251672 0.0000000 0.0021110 0.0000000 0.3920021 18 0.0000000 -0.0251672 0.0000000 0.0021110 0.0000000 19 -0.0250337 0.0000000 -0.0051861 0.0000000 0.3941505 20 0.0000000 -0.0250337 0.0000000 -0.0051861 0.0000000 16 17 18 19 20 16 4.7989186 17 0.0000000 0.5991907 18 0.3920021 0.0000000 0.5991907 19 0.0000000 -0.0247397 0.0000000 0.5949650 20 0.3941505 0.0000000 -0.0247397 0.0000000 0.5949650 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997449 5.990068 1 C 5.997449 0.002551 5.990068 0.009932 2 C 5.997449 5.990068 2 C 5.997449 0.002551 5.990068 0.009932 3 C 6.062928 6.034013 3 C 6.062928 -0.062928 6.034013 -0.034013 4 C 6.062928 6.034013 4 C 6.062928 -0.062928 6.034013 -0.034013 5 C 6.063460 6.034612 5 C 6.063460 -0.063460 6.034612 -0.034612 6 C 6.063460 6.034612 6 C 6.063460 -0.063460 6.034612 -0.034612 7 H 0.938625 0.970347 7 H 0.938625 0.061375 0.970347 0.029653 8 H 0.938625 0.970347 8 H 0.938625 0.061375 0.970347 0.029653 9 H 0.937063 0.968509 9 H 0.937063 0.062937 0.968509 0.031491 10 H 0.937063 0.968509 10 H 0.937063 0.062937 0.968509 0.031491 11 C 6.057786 6.023734 11 C 6.057786 -0.057786 6.023734 -0.023734 12 C 6.057786 6.023734 12 C 6.057786 -0.057786 6.023734 -0.023734 13 H 0.938526 0.970579 13 H 0.938526 0.061474 0.970579 0.029421 14 H 0.938526 0.970579 14 H 0.938526 0.061474 0.970579 0.029421 15 C 6.130640 6.074665 15 C 6.130640 -0.130640 6.074665 -0.074665 16 C 6.130640 6.074665 16 C 6.130640 -0.130640 6.074665 -0.074665 17 H 0.938006 0.967267 17 H 0.938006 0.061994 0.967267 0.032733 18 H 0.938006 0.967267 18 H 0.938006 0.061994 0.967267 0.032733 19 H 0.935517 0.966206 19 H 0.935517 0.064483 0.966206 0.033794 20 H 0.935517 0.966206 20 H 0.935517 0.064483 0.966206 0.033794 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.817 0.106 1 3 1.397 1.389 1 6 1.394 1.392 1 12 1.492 1.036 2 4 1.397 1.389 2 5 1.394 1.392 2 11 1.492 1.036 3 4 2.764 0.105 3 5 1.381 1.457 3 7 1.083 0.970 4 6 1.381 1.457 4 8 1.083 0.970 5 6 2.760 0.106 5 9 1.082 0.969 6 10 1.082 0.969 11 13 1.082 0.968 11 15 1.314 1.943 12 14 1.082 0.968 12 16 1.314 1.943 15 17 1.083 0.973 15 19 1.081 0.976 16 18 1.083 0.973 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.981 3.981 0.000 2 C 3.981 3.981 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.977 3.977 0.000 12 C 3.977 3.977 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 78.5 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 89.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.84% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 78.5 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 89.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.84% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 79.1 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 90.0 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.93% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22380 BLOCKS, COMPUTED 31930 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.59 , TOTAL = 81.7 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 2.90 , TOTAL = 92.9 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 89.44%, TOTAL = 87.97% NSERCH= 14 ENERGY= -379.7773864 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0009490 -0.0001721 0.0000000 2 C 6.0 0.0009490 0.0001721 0.0000000 3 C 6.0 -0.0009428 0.0011869 0.0000000 4 C 6.0 0.0009428 -0.0011869 0.0000000 5 C 6.0 0.0004966 -0.0013662 0.0000000 6 C 6.0 -0.0004966 0.0013662 0.0000000 7 H 1.0 0.0028471 0.0012638 0.0000000 8 H 1.0 -0.0028471 -0.0012638 0.0000000 9 H 1.0 0.0002108 0.0008032 0.0000000 10 H 1.0 -0.0002108 -0.0008032 0.0000000 11 C 6.0 -0.0011919 -0.0012066 0.0000000 12 C 6.0 0.0011919 0.0012066 0.0000000 13 H 1.0 -0.0031390 0.0013973 0.0000000 14 H 1.0 0.0031390 -0.0013973 0.0000000 15 C 6.0 0.0002117 -0.0019166 0.0000000 16 C 6.0 -0.0002117 0.0019166 0.0000000 17 H 1.0 -0.0006565 0.0029568 0.0000000 18 H 1.0 0.0006565 -0.0029568 0.0000000 19 H 1.0 -0.0002128 0.0016087 0.0000000 20 H 1.0 0.0002128 -0.0016087 0.0000000 MAXIMUM GRADIENT = 0.0031390 RMS GRADIENT = 0.0012375 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005560297 PREDICTED ENERGY CHANGE WAS -0.0004175877 RATIO= 1.332 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.087218 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01709355 TRIM/QA STEP HAS LENGTH = 0.054203 RADIUS OF STEP TAKEN= 0.05420 CURRENT TRUST RADIUS= 0.05420 1NSERCH= 15 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3874363262 -0.2331910561 0.0000000000 C 6.0 0.4797284069 -1.2944382491 0.0000000000 C 6.0 -0.8815547047 -1.0652256409 0.0000000000 H 1.0 0.8388775361 -2.3167503672 0.0000000000 H 1.0 -1.5549824909 -1.9099942981 0.0000000000 C 6.0 -2.8553453947 0.5165044283 0.0000000000 H 1.0 -3.0989730902 1.5733685310 0.0000000000 C 6.0 -3.8184223792 -0.3769021947 0.0000000000 H 1.0 -3.6282745714 -1.4401742771 0.0000000000 H 1.0 -4.8596400127 -0.0914933791 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3874363262 0.2331910561 0.0000000000 C 6.0 1.3874363262 -0.2331910561 0.0000000000 C 6.0 -0.4797284069 1.2944382491 0.0000000000 C 6.0 0.4797284069 -1.2944382491 0.0000000000 C 6.0 0.8815547047 1.0652256409 0.0000000000 C 6.0 -0.8815547047 -1.0652256409 0.0000000000 H 1.0 -0.8388775361 2.3167503672 0.0000000000 H 1.0 0.8388775361 -2.3167503672 0.0000000000 H 1.0 1.5549824909 1.9099942981 0.0000000000 H 1.0 -1.5549824909 -1.9099942981 0.0000000000 C 6.0 2.8553453947 -0.5165044283 0.0000000000 C 6.0 -2.8553453947 0.5165044283 0.0000000000 H 1.0 3.0989730902 -1.5733685310 0.0000000000 H 1.0 -3.0989730902 1.5733685310 0.0000000000 C 6.0 3.8184223792 0.3769021947 0.0000000000 C 6.0 -3.8184223792 -0.3769021947 0.0000000000 H 1.0 3.6282745714 1.4401742771 0.0000000000 H 1.0 -3.6282745714 -1.4401742771 0.0000000000 H 1.0 4.8596400127 0.0914933791 0.0000000000 H 1.0 -4.8596400127 -0.0914933791 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8137929 * 1.3964882 * 2.4124584 * 2 C 2.8137929 * 0.0000000 2.4124584 * 1.3964882 * 3 C 1.3964882 * 2.4124584 * 0.0000000 2.7609489 * 4 C 2.4124584 * 1.3964882 * 2.7609489 * 0.0000000 5 C 2.4167337 * 1.3934856 * 1.3804456 * 2.3936328 * 6 C 1.3934856 * 2.4167337 * 2.3936328 * 1.3804456 * 7 H 2.1545617 * 3.3850664 1.0835636 * 3.8443992 8 H 3.3850664 2.1545617 * 3.8443992 1.0835636 * 9 H 3.3866647 2.1497244 * 2.1257840 * 3.3800236 10 H 2.1497244 * 3.3866647 3.3800236 2.1257840 * 11 C 4.3085079 1.4949995 * 3.7950271 2.4997474 * 12 C 1.4949995 * 4.3085079 2.4997474 * 3.7950271 13 H 4.8364788 2.1738063 * 4.5860026 2.6340548 * 14 H 2.1738063 * 4.8364788 2.6340548 * 4.5860026 15 C 5.2078419 2.5063733 * 4.3949940 3.7336653 16 C 2.5063733 * 5.2078419 3.7336653 4.3949940 17 H 5.1588918 2.7966958 * 4.1105872 4.1703056 18 H 2.7966958 * 5.1588918 4.1703056 4.1105872 19 H 6.2486831 3.4873512 5.4732012 4.5939560 20 H 3.4873512 6.2486831 4.5939560 5.4732012 C C H H 1 C 2.4167337 * 1.3934856 * 2.1545617 * 3.3850664 2 C 1.3934856 * 2.4167337 * 3.3850664 2.1545617 * 3 C 1.3804456 * 2.3936328 * 1.0835636 * 3.8443992 4 C 2.3936328 * 1.3804456 * 3.8443992 1.0835636 * 5 C 0.0000000 2.7653892 * 2.1274871 * 3.3822453 6 C 2.7653892 * 0.0000000 3.3822453 2.1274871 * 7 H 2.1274871 * 3.3822453 0.0000000 4.9278993 8 H 3.3822453 2.1274871 * 4.9278993 0.0000000 9 H 1.0803421 * 3.8456010 2.4281714 * 4.2869776 10 H 3.8456010 1.0803421 * 4.2869776 2.4281714 * 11 C 2.5293714 * 3.7769720 4.6556005 2.7031515 * 12 C 3.7769720 2.5293714 * 2.7031515 * 4.6556005 13 H 3.4466104 4.0128308 5.5353132 2.3792117 * 14 H 4.0128308 3.4466104 2.3792117 * 5.5353132 15 C 3.0164517 4.9162503 5.0451416 4.0166468 16 C 4.9162503 3.0164517 4.0166468 5.0451416 17 H 2.7721934 * 5.1590298 4.5523437 4.6792327 18 H 5.1590298 2.7721934 * 4.6792327 4.5523437 19 H 4.0955240 5.8565618 6.1175870 4.6868080 20 H 5.8565618 4.0955240 4.6868080 6.1175870 H H C C 1 C 3.3866647 2.1497244 * 4.3085079 1.4949995 * 2 C 2.1497244 * 3.3866647 1.4949995 * 4.3085079 3 C 2.1257840 * 3.3800236 3.7950271 2.4997474 * 4 C 3.3800236 2.1257840 * 2.4997474 * 3.7950271 5 C 1.0803421 * 3.8456010 2.5293714 * 3.7769720 6 C 3.8456010 1.0803421 * 3.7769720 2.5293714 * 7 H 2.4281714 * 4.2869776 4.6556005 2.7031515 * 8 H 4.2869776 2.4281714 * 2.7031515 * 4.6556005 9 H 0.0000000 4.9258700 2.7529693 * 4.6252358 10 H 4.9258700 0.0000000 4.6252358 2.7529693 * 11 C 2.7529693 * 4.6252358 0.0000000 5.8033694 12 C 4.6252358 2.7529693 * 5.8033694 0.0000000 13 H 3.8102131 4.6661140 1.0845811 * 6.3104261 14 H 4.6661140 3.8102131 6.3104261 1.0845811 * 15 C 2.7337761 * 5.8398095 1.3136562 * 6.6752277 16 C 5.8398095 2.7337761 * 6.6752277 1.3136562 * 17 H 2.1258577 * 6.1716921 2.1038087 * 6.5490834 18 H 6.1716921 2.1258577 * 6.5490834 2.1038087 * 19 H 3.7719633 6.7196231 2.0944828 * 7.7266833 20 H 6.7196231 3.7719633 7.7266833 2.0944828 * H H C C 1 C 4.8364788 2.1738063 * 5.2078419 2.5063733 * 2 C 2.1738063 * 4.8364788 2.5063733 * 5.2078419 3 C 4.5860026 2.6340548 * 4.3949940 3.7336653 4 C 2.6340548 * 4.5860026 3.7336653 4.3949940 5 C 3.4466104 4.0128308 3.0164517 4.9162503 6 C 4.0128308 3.4466104 4.9162503 3.0164517 7 H 5.5353132 2.3792117 * 5.0451416 4.0166468 8 H 2.3792117 * 5.5353132 4.0166468 5.0451416 9 H 3.8102131 4.6661140 2.7337761 * 5.8398095 10 H 4.6661140 3.8102131 5.8398095 2.7337761 * 11 C 1.0845811 * 6.3104261 1.3136562 * 6.6752277 12 C 6.3104261 1.0845811 * 6.6752277 1.3136562 * 13 H 0.0000000 6.9510065 2.0787408 * 7.0201063 14 H 6.9510065 0.0000000 7.0201063 2.0787408 * 15 C 2.0787408 * 7.0201063 0.0000000 7.6739572 16 C 7.0201063 2.0787408 * 7.6739572 0.0000000 17 H 3.0596732 6.7285661 1.0801406 * 7.6651851 18 H 6.7285661 3.0596732 7.6651851 1.0801406 * 19 H 2.4231618 * 8.0953985 1.0796260 * 8.6906939 20 H 8.0953985 2.4231618 * 8.6906939 1.0796260 * H H H H 1 C 5.1588918 2.7966958 * 6.2486831 3.4873512 2 C 2.7966958 * 5.1588918 3.4873512 6.2486831 3 C 4.1105872 4.1703056 5.4732012 4.5939560 4 C 4.1703056 4.1105872 4.5939560 5.4732012 5 C 2.7721934 * 5.1590298 4.0955240 5.8565618 6 C 5.1590298 2.7721934 * 5.8565618 4.0955240 7 H 4.5523437 4.6792327 6.1175870 4.6868080 8 H 4.6792327 4.5523437 4.6868080 6.1175870 9 H 2.1258577 * 6.1716921 3.7719633 6.7196231 10 H 6.1716921 2.1258577 * 6.7196231 3.7719633 11 C 2.1038087 * 6.5490834 2.0944828 * 7.7266833 12 C 6.5490834 2.1038087 * 7.7266833 2.0944828 * 13 H 3.0596732 6.7285661 2.4231618 * 8.0953985 14 H 6.7285661 3.0596732 8.0953985 2.4231618 * 15 C 1.0801406 * 7.6651851 1.0796260 * 8.6906939 16 C 7.6651851 1.0801406 * 8.6906939 1.0796260 * 17 H 0.0000000 7.8072987 1.8262533 * 8.6250043 18 H 7.8072987 0.0000000 8.6250043 1.8262533 * 19 H 1.8262533 * 8.6250043 0.0000000 9.7210024 20 H 8.6250043 1.8262533 * 9.7210024 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000382 0.001007 -0.000169 0.000000 7 C 2 S 0.000382 0.024918 0.039681 -0.006669 0.000000 8 C 2 X -0.001007 -0.039681 -0.058484 0.011439 0.000000 9 C 2 Y 0.000169 0.006669 0.011439 0.007654 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009576 11 C 3 S 0.000001 0.037828 0.040765 0.047660 0.000000 12 C 3 S 0.037828 0.366404 0.252954 0.295741 0.000000 13 C 3 X -0.040765 -0.252954 -0.014787 -0.267939 0.000000 14 C 3 Y -0.047660 -0.295741 -0.267939 -0.098874 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214387 16 C 4 S 0.000000 0.001868 0.003324 -0.002719 0.000000 17 C 4 S 0.001868 0.061765 0.070259 -0.057483 0.000000 18 C 4 X -0.003324 -0.070259 -0.062380 0.072218 0.000000 19 C 4 Y 0.002719 0.057483 0.072218 -0.033196 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025890 21 C 5 S 0.000000 0.001839 0.003976 0.001458 0.000000 22 C 5 S 0.001839 0.061207 0.084549 0.031004 0.000000 23 C 5 X -0.003976 -0.084549 -0.103320 -0.047286 0.000000 24 C 5 Y -0.001458 -0.031004 -0.047286 0.008290 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025630 26 C 6 S 0.000001 0.038101 0.022931 -0.058856 0.000000 27 C 6 S 0.038101 0.367913 0.141673 -0.363625 0.000000 28 C 6 X -0.022931 -0.141673 0.143900 0.183915 0.000000 29 C 6 Y 0.058856 0.363625 0.183915 -0.256487 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.215556 31 H 7 S 0.005439 0.097505 0.032017 0.121610 0.000000 32 H 8 S 0.000103 0.006911 0.007500 -0.008590 0.000000 33 H 9 S 0.000102 0.006884 0.009871 0.005625 0.000000 34 H 10 S 0.005506 0.098368 -0.009877 -0.126337 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000316 0.000682 -0.000120 0.000000 37 C 11 X 0.000000 -0.000682 -0.001389 0.000263 0.000000 38 C 11 Y 0.000000 0.000120 0.000263 0.000055 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000102 40 C 12 S 0.000000 0.029759 -0.048724 0.009404 0.000000 41 C 12 S 0.029759 0.318918 -0.346642 0.066904 0.000000 42 C 12 X 0.048724 0.346642 -0.302317 0.092868 0.000000 43 C 12 Y -0.009404 -0.066904 0.092868 0.160930 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178854 45 H 13 S 0.000000 0.000103 0.000204 -0.000082 0.000000 46 H 14 S 0.005179 0.094132 -0.096021 0.075187 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000010 0.000027 0.000001 0.000000 49 C 15 X 0.000000 -0.000027 -0.000068 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001316 -0.003047 -0.000765 0.000000 53 C 16 S 0.001316 0.050453 -0.073606 -0.018473 0.000000 54 C 16 X 0.003047 0.073606 -0.097111 -0.029564 0.000000 55 C 16 Y 0.000765 0.018473 -0.029564 0.013271 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020691 57 H 17 S 0.000000 0.000034 0.000074 0.000018 0.000000 58 H 18 S 0.000851 0.027070 -0.032154 -0.024011 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000068 0.005349 -0.008944 -0.000836 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001868 -0.003324 0.002719 0.000000 12 C 3 S 0.001868 0.061765 -0.070259 0.057483 0.000000 13 C 3 X 0.003324 0.070259 -0.062380 0.072218 0.000000 14 C 3 Y -0.002719 -0.057483 0.072218 -0.033196 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025890 16 C 4 S 0.000001 0.037828 -0.040765 -0.047660 0.000000 17 C 4 S 0.037828 0.366404 -0.252954 -0.295741 0.000000 18 C 4 X 0.040765 0.252954 -0.014787 -0.267939 0.000000 19 C 4 Y 0.047660 0.295741 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 81.9 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 93.0 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.99% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3978 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 271 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 271 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1557 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1336 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4365 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4365 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4967 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4967 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4967 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3548 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 2126 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 2126 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2417 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2417 SCHWARZ INEQUALITY TEST SKIPPED 21597 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353853 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.21 , TOTAL = 83.1 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 1.22 , TOTAL = 94.3 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 99.32%, TOTAL = 88.14% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.8512523922 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777608535 -379.777608535 0.002335019 0.001245482 2 1 0 -379.777638968 -0.000030432 0.001028491 0.000317794 3 2 0 -379.777641546 -0.000002578 0.000354041 0.000120992 4 3 0 -379.777641753 -0.000000208 0.000033519 0.000022494 5 4 0 -379.777641760 -0.000000007 0.000008930 0.000003730 6 5 0 -379.777641761 0.000000000 0.000008173 0.000001821 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7776417606 AFTER 6 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0406 -11.0405 -11.0322 -11.0322 -11.0287 BU AG BU AG BU 1 C 1 S 0.701347 0.701435 -0.010222 0.010660 -0.003511 2 C 1 S 0.025749 0.025673 0.003810 -0.003758 -0.002320 3 C 1 X 0.000846 0.000611 -0.002958 0.002945 -0.001287 4 C 1 Y -0.000087 -0.000042 0.000429 -0.000425 -0.003372 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 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-0.059495 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.61 , TOTAL = 83.7 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 94.9 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 96.96%, TOTAL = 88.20% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1413.6049159996 TWO ELECTRON ENERGY = 580.9760218468 NUCLEAR REPULSION ENERGY = 452.8512523922 ------------------ TOTAL ENERGY = -379.7776417606 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.9760218468 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1790.4238115227 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.8512523922 ------------------ TOTAL POTENTIAL ENERGY = -756.5965372837 TOTAL KINETIC ENERGY = 376.8188955231 VIRIAL RATIO (V/T) = 2.0078519052 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6528539178 BARE H ENERGY= -1413.6049159996 ELECTRONIC ENERGY = -832.6288849587 KINETIC ENERGY= 376.8188955231 N-N REPULSION= 452.8512523922 TOTAL ENERGY= -379.7776325665 SIGMA PART(1+2)= -749.8193880248 (K,V1,2)= 364.3264857903 -1615.7331955633 501.5873217482 PI PART(1+2)= -82.8094969339 (K,V1,2)= 12.4924097328 -174.6906159595 79.3887092927 SIGMA SKELETON, ERROR= -296.9681356325 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001141 1.001341 -0.000234 -0.000213 -0.000463 2 1.001141 1.001341 -0.000234 -0.000213 -0.000463 3 -0.000454 -0.000561 0.000013 0.000045 0.784837 4 -0.000454 -0.000561 0.000013 0.000045 0.784837 5 -0.000451 -0.000553 0.000008 0.000031 0.216129 6 -0.000451 -0.000553 0.000008 0.000031 0.216129 7 0.000001 0.000000 0.000000 0.000000 -0.000389 8 0.000001 0.000000 0.000000 0.000000 -0.000389 9 0.000001 0.000000 0.000000 0.000000 -0.000117 10 0.000001 0.000000 0.000000 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0.007600 0.001274 0.052208 0.016043 10 0.017556 0.007600 0.001274 0.052208 0.016043 11 0.068808 0.327298 0.361521 0.004807 0.151105 12 0.068808 0.327298 0.361521 0.004807 0.151105 13 0.005423 0.033863 0.039205 0.000866 0.007865 14 0.005423 0.033863 0.039205 0.000866 0.007865 15 0.020114 0.199443 0.359050 0.003120 0.254216 16 0.020114 0.199443 0.359050 0.003120 0.254216 17 0.001846 0.019579 0.037867 0.001112 0.031888 18 0.001846 0.019579 0.037867 0.001112 0.031888 19 0.000949 0.015745 0.038796 0.000285 0.044737 20 0.000949 0.015745 0.038796 0.000285 0.044737 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.199464 0.231760 0.085162 0.124648 0.092876 2 0.199464 0.231760 0.085162 0.124648 0.092876 3 0.134128 0.273292 0.040513 0.166173 0.145059 4 0.134128 0.273292 0.040513 0.166173 0.145059 5 0.158338 0.232978 0.043813 0.220916 0.098624 6 0.158338 0.232978 0.043813 0.220916 0.098624 7 0.001323 0.127997 0.008431 0.041360 0.066758 8 0.001323 0.127997 0.008431 0.041360 0.066758 9 0.057154 0.030595 0.011852 0.112309 0.032299 10 0.057154 0.030595 0.011852 0.112309 0.032299 11 0.173073 0.037660 0.256670 0.086755 0.194770 12 0.173073 0.037660 0.256670 0.086755 0.194770 13 0.033481 0.004955 0.126238 0.053021 0.077626 14 0.033481 0.004955 0.126238 0.053021 0.077626 15 0.147186 0.038757 0.243604 0.114810 0.175987 16 0.147186 0.038757 0.243604 0.114810 0.175987 17 0.050775 0.001817 0.113845 0.038588 0.114476 18 0.050775 0.001817 0.113845 0.038588 0.114476 19 0.045080 0.020187 0.069872 0.041421 0.001526 20 0.045080 0.020187 0.069872 0.041421 0.001526 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.127840 0.102847 0.213819 0.007441 0.037792 2 0.127840 0.102847 0.213819 0.007441 0.037792 3 0.127425 0.221080 0.038753 0.024947 0.345434 4 0.127425 0.221080 0.038753 0.024947 0.345434 5 0.097053 0.182750 0.211065 0.062799 0.245756 6 0.097053 0.182750 0.211065 0.062799 0.245756 7 0.023071 0.175023 0.001134 0.000124 0.179840 8 0.023071 0.175023 0.001134 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0.000000 0.000000 0.000005 0.000000 0.000000 48 C 15 S 0.000000 0.000010 -0.000511 0.000000 -0.003413 49 C 15 X 0.000000 0.000019 0.000161 0.000000 -0.005076 50 C 15 Y 0.000000 0.000004 -0.000705 0.000000 -0.004142 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000005 0.000000 53 C 16 S 0.000010 0.000000 0.000000 -0.000511 0.000000 54 C 16 X 0.000019 0.000000 0.000000 0.000161 0.000000 55 C 16 Y 0.000004 0.000000 0.000000 -0.000705 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000003 0.000001 -0.000560 0.000000 0.000156 58 H 18 S 0.000001 0.000003 0.000000 -0.000560 0.000000 59 H 19 S 0.000000 -0.000002 -0.000010 0.000000 0.000181 60 H 20 S -0.000002 0.000000 0.000000 -0.000010 0.000000 36 37 38 39 40 36 C 11 S 0.798247 37 C 11 X 0.000000 0.600362 38 C 11 Y 0.000000 0.000000 0.622142 39 C 11 Z 0.000000 0.000000 0.000000 0.779809 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070867 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052452 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.136116 0.014037 0.249352 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006744 47 C 15 S -0.003395 -0.004778 -0.004481 0.000000 0.000000 48 C 15 S 0.042858 0.060552 0.061650 0.000000 0.000000 49 C 15 X 0.068258 0.013697 0.067600 0.000000 0.000000 50 C 15 Y 0.054249 0.064544 0.003640 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192220 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003413 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005076 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.004142 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008561 -0.001559 -0.015349 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000156 59 H 19 S -0.009906 -0.014744 -0.000784 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000181 41 42 43 44 45 41 C 12 S 0.798247 42 C 12 X 0.000000 0.600362 43 C 12 Y 0.000000 0.000000 0.622142 44 C 12 Z 0.000000 0.000000 0.000000 0.779809 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607194 46 H 14 S 0.136116 0.014037 0.249352 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000195 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011261 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001450 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016110 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003395 -0.004778 -0.004481 0.000000 0.000000 53 C 16 S 0.042858 0.060552 0.061650 0.000000 0.000000 54 C 16 X 0.068258 0.013697 0.067600 0.000000 0.000000 55 C 16 Y 0.054249 0.064544 0.003640 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192220 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002130 58 H 18 S -0.008561 -0.001559 -0.015349 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005317 60 H 20 S -0.009906 -0.014744 -0.000784 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607194 47 C 15 S 0.000000 2.070636 48 C 15 S 0.000000 -0.051518 0.778718 49 C 15 X 0.000000 0.000000 0.000000 0.614511 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617648 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000195 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011261 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001450 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016110 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006885 0.137958 0.009562 0.252005 58 H 18 S 0.002130 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006955 0.141029 0.239802 0.020624 60 H 20 S -0.005317 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820918 52 C 16 S 0.000000 2.070636 53 C 16 S 0.000000 -0.051518 0.778718 54 C 16 X 0.000000 0.000000 0.000000 0.614511 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617648 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006885 0.137958 0.009562 0.252005 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006955 0.141029 0.239802 0.020624 56 57 58 59 60 56 C 16 Z 0.820918 57 H 17 S 0.000000 0.598047 58 H 18 S 0.000000 0.000000 0.598047 59 H 19 S 0.000000 -0.024634 0.000000 0.594633 60 H 20 S 0.000000 0.000000 -0.024634 0.000000 0.594633 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99267 1.98631 2 C 1 S 1.12244 1.02467 3 C 1 X 0.93672 0.98196 4 C 1 Y 0.95396 1.00645 5 C 1 Z 0.99147 0.99058 6 C 2 S 1.99267 1.98631 7 C 2 S 1.12244 1.02467 8 C 2 X 0.93672 0.98196 9 C 2 Y 0.95396 1.00645 10 C 2 Z 0.99147 0.99058 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13316 1.02133 13 C 3 X 0.95961 1.01331 14 C 3 Y 0.97407 1.00903 15 C 3 Z 1.00296 1.00327 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13316 1.02133 18 C 4 X 0.95961 1.01331 19 C 4 Y 0.97407 1.00903 20 C 4 Z 1.00296 1.00327 21 C 5 S 1.99276 1.98677 22 C 5 S 1.13039 1.01844 23 C 5 X 0.96851 1.01528 24 C 5 Y 0.97031 1.01200 25 C 5 Z 1.00204 1.00241 26 C 6 S 1.99276 1.98677 27 C 6 S 1.13039 1.01844 28 C 6 X 0.96851 1.01528 29 C 6 Y 0.97031 1.01200 30 C 6 Z 1.00204 1.00241 31 H 7 S 0.93872 0.97040 32 H 8 S 0.93872 0.97040 33 H 9 S 0.93644 0.96807 34 H 10 S 0.93644 0.96807 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13857 1.02582 37 C 11 X 0.94471 0.99490 38 C 11 Y 0.98766 1.02287 39 C 11 Z 0.99293 0.99237 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13857 1.02582 42 C 12 X 0.94471 0.99490 43 C 12 Y 0.98766 1.02287 44 C 12 Z 0.99293 0.99237 45 H 13 S 0.93915 0.97099 46 H 14 S 0.93915 0.97099 47 C 15 S 1.99292 1.98715 48 C 15 S 1.14749 1.02014 49 C 15 X 0.99023 1.02922 50 C 15 Y 0.99096 1.02818 51 C 15 Z 1.01061 1.01137 52 C 16 S 1.99292 1.98715 53 C 16 S 1.14749 1.02014 54 C 16 X 0.99023 1.02922 55 C 16 Y 0.99096 1.02818 56 C 16 Z 1.01061 1.01137 57 H 17 S 0.93759 0.96705 58 H 18 S 0.93759 0.96705 59 H 19 S 0.93529 0.96601 60 H 20 S 0.93529 0.96601 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590555 2 -0.0107786 4.7590555 3 0.5033902 -0.0296637 4.7802524 4 -0.0296637 0.5033902 -0.0119909 4.7802524 5 -0.0296657 0.5029961 0.5156699 -0.0329927 4.7780782 6 0.5029961 -0.0296657 -0.0329927 0.5156699 -0.0116414 7 -0.0255987 0.0014370 0.3947197 0.0000395 -0.0267959 8 0.0014370 -0.0255987 0.0000395 0.3947197 0.0014055 9 0.0014320 -0.0254133 -0.0266823 0.0014289 0.3956088 10 -0.0254133 0.0014320 0.0014289 -0.0266823 0.0000350 11 0.0000165 0.4044232 0.0008221 -0.0292066 -0.0255643 12 0.4044232 0.0000165 -0.0292066 0.0008221 0.0008724 13 -0.0000008 -0.0267544 -0.0000185 -0.0039166 0.0011148 14 -0.0267544 -0.0000008 -0.0039166 -0.0000185 0.0000219 15 0.0000000 -0.0251790 0.0000173 0.0007102 -0.0042137 16 -0.0251790 0.0000000 0.0007102 0.0000173 -0.0000078 17 -0.0000004 -0.0037933 -0.0000082 0.0000156 -0.0009339 18 -0.0037933 -0.0000004 0.0000156 -0.0000082 -0.0000005 19 0.0000000 0.0013663 0.0000001 -0.0000164 0.0000195 20 0.0013663 0.0000000 -0.0000164 0.0000001 0.0000001 6 7 8 9 10 6 4.7780782 7 0.0014055 0.6012035 8 -0.0267959 0.0000020 0.6012035 9 0.0000350 -0.0042779 -0.0000352 0.5992920 10 0.3956088 -0.0000352 -0.0042779 0.0000021 0.5992920 11 0.0008724 -0.0000158 -0.0039414 -0.0033323 -0.0000163 12 -0.0255643 -0.0039414 -0.0000158 -0.0000163 -0.0033323 13 0.0000219 0.0000004 0.0005423 0.0000233 -0.0000014 14 0.0011148 0.0005423 0.0000004 -0.0000014 0.0000233 15 -0.0000078 0.0000001 0.0000337 -0.0010492 0.0000001 16 -0.0042137 0.0000337 0.0000001 0.0000001 -0.0010492 17 -0.0000005 0.0000029 0.0000008 -0.0005596 0.0000000 18 -0.0009339 0.0000008 0.0000029 0.0000000 -0.0005596 19 0.0000001 0.0000000 -0.0000022 -0.0000100 0.0000000 20 0.0000195 -0.0000022 0.0000000 0.0000000 -0.0000100 11 12 13 14 15 11 4.7665221 12 0.0000001 4.7665221 13 0.3927613 0.0000000 0.6071935 14 0.0000000 0.3927613 0.0000000 0.6071935 15 0.6039817 0.0000000 -0.0286262 0.0000000 4.7993942 16 0.0000000 0.6039817 0.0000000 -0.0286262 0.0000000 17 -0.0253132 0.0000000 0.0021301 0.0000000 0.3926398 18 0.0000000 -0.0253132 0.0000000 0.0021301 0.0000000 19 -0.0252537 0.0000000 -0.0053166 0.0000000 0.3945004 20 0.0000000 -0.0252537 0.0000000 -0.0053166 0.0000000 16 17 18 19 20 16 4.7993942 17 0.0000000 0.5980467 18 0.3926398 0.0000000 0.5980467 19 0.0000000 -0.0246342 0.0000000 0.5946335 20 0.3945004 0.0000000 -0.0246342 0.0000000 0.5946335 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997269 5.989978 1 C 5.997269 0.002731 5.989978 0.010022 2 C 5.997269 5.989978 2 C 5.997269 0.002731 5.989978 0.010022 3 C 6.062570 6.033711 3 C 6.062570 -0.062570 6.033711 -0.033711 4 C 6.062570 6.033711 4 C 6.062570 -0.062570 6.033711 -0.033711 5 C 6.064006 6.034894 5 C 6.064006 -0.064006 6.034894 -0.034894 6 C 6.064006 6.034894 6 C 6.064006 -0.064006 6.034894 -0.034894 7 H 0.938720 0.970403 7 H 0.938720 0.061280 0.970403 0.029597 8 H 0.938720 0.970403 8 H 0.938720 0.061280 0.970403 0.029597 9 H 0.936445 0.968073 9 H 0.936445 0.063555 0.968073 0.031927 10 H 0.936445 0.968073 10 H 0.936445 0.063555 0.968073 0.031927 11 C 6.056756 6.022833 11 C 6.056756 -0.056756 6.022833 -0.022833 12 C 6.056756 6.022833 12 C 6.056756 -0.056756 6.022833 -0.022833 13 H 0.939153 0.970995 13 H 0.939153 0.060847 0.970995 0.029005 14 H 0.939153 0.970995 14 H 0.939153 0.060847 0.970995 0.029005 15 C 6.132202 6.076051 15 C 6.132202 -0.132202 6.076051 -0.076051 16 C 6.132202 6.076051 16 C 6.132202 -0.132202 6.076051 -0.076051 17 H 0.937593 0.967051 17 H 0.937593 0.062407 0.967051 0.032949 18 H 0.937593 0.967051 18 H 0.937593 0.062407 0.967051 0.032949 19 H 0.935287 0.966011 19 H 0.935287 0.064713 0.966011 0.033989 20 H 0.935287 0.966011 20 H 0.935287 0.064713 0.966011 0.033989 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.814 0.106 1 3 1.396 1.390 1 6 1.393 1.393 1 12 1.495 1.034 2 4 1.396 1.390 2 5 1.393 1.393 2 11 1.495 1.034 3 4 2.761 0.105 3 5 1.380 1.457 3 7 1.084 0.970 4 6 1.380 1.457 4 8 1.084 0.970 5 6 2.765 0.106 5 9 1.080 0.969 6 10 1.080 0.969 11 13 1.085 0.968 11 15 1.314 1.944 12 14 1.085 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.080 0.976 16 18 1.080 0.974 16 20 1.080 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.980 3.980 0.000 6 C 3.980 3.980 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.977 3.977 0.000 12 C 3.977 3.977 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 83.8 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 95.0 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.21% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 83.8 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 95.0 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 88.21% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 84.4 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 95.6 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.28% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22410 BLOCKS, COMPUTED 31900 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.56 , TOTAL = 86.9 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 2.57 , TOTAL = 98.1 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 88.58% NSERCH= 15 ENERGY= -379.7776418 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019268 -0.0012228 0.0000000 2 C 6.0 -0.0019268 0.0012228 0.0000000 3 C 6.0 0.0005399 0.0000974 0.0000000 4 C 6.0 -0.0005399 -0.0000974 0.0000000 5 C 6.0 0.0014294 -0.0002196 0.0000000 6 C 6.0 -0.0014294 0.0002196 0.0000000 7 H 1.0 0.0016714 0.0015787 0.0000000 8 H 1.0 -0.0016714 -0.0015787 0.0000000 9 H 1.0 -0.0003984 -0.0002624 0.0000000 10 H 1.0 0.0003984 0.0002624 0.0000000 11 C 6.0 0.0003584 0.0010314 0.0000000 12 C 6.0 -0.0003584 -0.0010314 0.0000000 13 H 1.0 -0.0017172 -0.0006013 0.0000000 14 H 1.0 0.0017172 0.0006013 0.0000000 15 C 6.0 0.0006435 0.0003700 0.0000000 16 C 6.0 -0.0006435 -0.0003700 0.0000000 17 H 1.0 -0.0005022 -0.0000308 0.0000000 18 H 1.0 0.0005022 0.0000308 0.0000000 19 H 1.0 -0.0011112 0.0011544 0.0000000 20 H 1.0 0.0011112 -0.0011544 0.0000000 MAXIMUM GRADIENT = 0.0019268 RMS GRADIENT = 0.0008364 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002553309 PREDICTED ENERGY CHANGE WAS -0.0002008376 RATIO= 1.271 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.135199 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01306633 TRIM/QA STEP HAS LENGTH = 0.076655 RADIUS OF STEP TAKEN= 0.07665 CURRENT TRUST RADIUS= 0.07665 1NSERCH= 16 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3883517958 -0.2303585814 0.0000000000 C 6.0 0.4845551724 -1.2926997797 0.0000000000 C 6.0 -0.8779334914 -1.0687028065 0.0000000000 H 1.0 0.8544731729 -2.3079517056 0.0000000000 H 1.0 -1.5529560046 -1.9161224622 0.0000000000 C 6.0 -2.8569495821 0.5141238174 0.0000000000 H 1.0 -3.1049122930 1.5708906502 0.0000000000 C 6.0 -3.8238201977 -0.3746821122 0.0000000000 H 1.0 -3.6401683087 -1.4373529422 0.0000000000 H 1.0 -4.8621281185 -0.0788166128 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3883517958 0.2303585814 0.0000000000 C 6.0 1.3883517958 -0.2303585814 0.0000000000 C 6.0 -0.4845551724 1.2926997797 0.0000000000 C 6.0 0.4845551724 -1.2926997797 0.0000000000 C 6.0 0.8779334914 1.0687028065 0.0000000000 C 6.0 -0.8779334914 -1.0687028065 0.0000000000 H 1.0 -0.8544731729 2.3079517056 0.0000000000 H 1.0 0.8544731729 -2.3079517056 0.0000000000 H 1.0 1.5529560046 1.9161224622 0.0000000000 H 1.0 -1.5529560046 -1.9161224622 0.0000000000 C 6.0 2.8569495821 -0.5141238174 0.0000000000 C 6.0 -2.8569495821 0.5141238174 0.0000000000 H 1.0 3.1049122930 -1.5708906502 0.0000000000 H 1.0 -3.1049122930 1.5708906502 0.0000000000 C 6.0 3.8238201977 0.3746821122 0.0000000000 C 6.0 -3.8238201977 -0.3746821122 0.0000000000 H 1.0 3.6401683087 1.4373529422 0.0000000000 H 1.0 -3.6401683087 -1.4373529422 0.0000000000 H 1.0 4.8621281185 0.0788166128 0.0000000000 H 1.0 -4.8621281185 -0.0788166128 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8146657 * 1.3947821 * 2.4140189 * 2 C 2.8146657 * 0.0000000 2.4140189 * 1.3947821 * 3 C 1.3947821 * 2.4140189 * 0.0000000 2.7610624 * 4 C 2.4140189 * 1.3947821 * 2.7610624 * 0.0000000 5 C 2.4163754 * 1.3957390 * 1.3807788 * 2.3939442 * 6 C 1.3957390 * 2.4163754 * 2.3939442 * 1.3807788 * 7 H 2.1450920 * 3.3872235 1.0805442 * 3.8415736 8 H 3.3872235 2.1450920 * 3.8415736 1.0805442 * 9 H 3.3901462 2.1527832 * 2.1307528 * 3.3820143 10 H 2.1527832 * 3.3901462 3.3820143 2.1307528 * 11 C 4.3100856 1.4957614 * 3.7987189 2.4968852 * 12 C 1.4957614 * 4.3100856 2.4968852 * 3.7987189 13 H 4.8408595 2.1779821 * 4.5917782 2.6350828 * 14 H 2.1779821 * 4.8408595 2.6350828 * 4.5917782 15 C 5.2141697 2.5094981 * 4.4050942 3.7324058 16 C 2.5094981 * 5.2141697 3.7324058 4.4050942 17 H 5.1713489 2.8021312 * 4.1272592 4.1726589 18 H 2.8021312 * 5.1713489 4.1726589 4.1272592 19 H 6.2523167 3.4875079 5.4827488 4.5873960 20 H 3.4875079 6.2523167 4.5873960 5.4827488 C C H H 1 C 2.4163754 * 1.3957390 * 2.1450920 * 3.3872235 2 C 1.3957390 * 2.4163754 * 3.3872235 2.1450920 * 3 C 1.3807788 * 2.3939442 * 1.0805442 * 3.8415736 4 C 2.3939442 * 1.3807788 * 3.8415736 1.0805442 * 5 C 0.0000000 2.7661474 * 2.1300166 * 3.3767360 6 C 2.7661474 * 0.0000000 3.3767360 2.1300166 * 7 H 2.1300166 * 3.3767360 0.0000000 4.9220993 8 H 3.3767360 2.1300166 * 4.9220993 0.0000000 9 H 1.0834092 * 3.8494682 2.4391075 * 4.2814344 10 H 3.8494682 1.0834092 * 4.2814344 2.4391075 * 11 C 2.5341359 * 3.7758323 4.6624853 2.6884438 * 12 C 3.7758323 2.5341359 * 2.6884438 * 4.6624853 13 H 3.4535327 4.0143808 5.5427567 2.3680657 * 14 H 4.0143808 3.4535327 2.3680657 * 5.5427567 15 C 3.0265349 4.9183176 5.0620115 4.0016929 16 C 4.9183176 3.0265349 4.0016929 5.0620115 17 H 2.7867264 * 5.1665810 4.5781813 4.6676980 18 H 5.1665810 2.7867264 * 4.6676980 4.5781813 19 H 4.1053236 5.8536406 6.1358433 4.6645430 20 H 5.8536406 4.1053236 4.6645430 6.1358433 H H C C 1 C 3.3901462 2.1527832 * 4.3100856 1.4957614 * 2 C 2.1527832 * 3.3901462 1.4957614 * 4.3100856 3 C 2.1307528 * 3.3820143 3.7987189 2.4968852 * 4 C 3.3820143 2.1307528 * 2.4968852 * 3.7987189 5 C 1.0834092 * 3.8494682 2.5341359 * 3.7758323 6 C 3.8494682 1.0834092 * 3.7758323 2.5341359 * 7 H 2.4391075 * 4.2814344 4.6624853 2.6884438 * 8 H 4.2814344 2.4391075 * 2.6884438 * 4.6624853 9 H 0.0000000 4.9328278 2.7579877 * 4.6274040 10 H 4.9328278 0.0000000 4.6274040 2.7579877 * 11 C 2.7579877 * 4.6274040 0.0000000 5.8056814 12 C 4.6274040 2.7579877 * 5.8056814 0.0000000 13 H 3.8167825 4.6706447 1.0854684 * 6.3159388 14 H 4.6706447 3.8167825 6.3159388 1.0854684 * 15 C 2.7446061 * 5.8444425 1.3133220 * 6.6822248 16 C 5.8444425 2.7446061 * 6.6822248 1.3133220 * 17 H 2.1414190 * 6.1817746 2.1027822 * 6.5623847 18 H 6.1817746 2.1414190 * 6.5623847 2.1027822 * 19 H 3.7850116 6.7181163 2.0910092 * 7.7313422 20 H 6.7181163 3.7850116 7.7313422 2.0910092 * H H C C 1 C 4.8408595 2.1779821 * 5.2141697 2.5094981 * 2 C 2.1779821 * 4.8408595 2.5094981 * 5.2141697 3 C 4.5917782 2.6350828 * 4.4050942 3.7324058 4 C 2.6350828 * 4.5917782 3.7324058 4.4050942 5 C 3.4535327 4.0143808 3.0265349 4.9183176 6 C 4.0143808 3.4535327 4.9183176 3.0265349 7 H 5.5427567 2.3680657 * 5.0620115 4.0016929 8 H 2.3680657 * 5.5427567 4.0016929 5.0620115 9 H 3.8167825 4.6706447 2.7446061 * 5.8444425 10 H 4.6706447 3.8167825 5.8444425 2.7446061 * 11 C 1.0854684 * 6.3159388 1.3133220 * 6.6822248 12 C 6.3159388 1.0854684 * 6.6822248 1.3133220 * 13 H 0.0000000 6.9593614 2.0741461 * 7.0312338 14 H 6.9593614 0.0000000 7.0312338 2.0741461 * 15 C 2.0741461 * 7.0312338 0.0000000 7.6842664 16 C 7.0312338 2.0741461 * 7.6842664 0.0000000 17 H 3.0554915 6.7464023 1.0784235 * 7.6807939 18 H 6.7464023 3.0554915 7.6807939 1.0784235 * 19 H 2.4102576 * 8.1055548 1.0796387 * 8.6977790 20 H 8.1055548 2.4102576 * 8.6977790 1.0796387 * H H H H 1 C 5.1713489 2.8021312 * 6.2523167 3.4875079 2 C 2.8021312 * 5.1713489 3.4875079 6.2523167 3 C 4.1272592 4.1726589 5.4827488 4.5873960 4 C 4.1726589 4.1272592 4.5873960 5.4827488 5 C 2.7867264 * 5.1665810 4.1053236 5.8536406 6 C 5.1665810 2.7867264 * 5.8536406 4.1053236 7 H 4.5781813 4.6676980 6.1358433 4.6645430 8 H 4.6676980 4.5781813 4.6645430 6.1358433 9 H 2.1414190 * 6.1817746 3.7850116 6.7181163 10 H 6.1817746 2.1414190 * 6.7181163 3.7850116 11 C 2.1027822 * 6.5623847 2.0910092 * 7.7313422 12 C 6.5623847 2.1027822 * 7.7313422 2.0910092 * 13 H 3.0554915 6.7464023 2.4102576 * 8.1055548 14 H 6.7464023 3.0554915 8.1055548 2.4102576 * 15 C 1.0784235 * 7.6807939 1.0796387 * 8.6977790 16 C 7.6807939 1.0784235 * 8.6977790 1.0796387 * 17 H 0.0000000 7.8273390 1.8272402 * 8.6364237 18 H 7.8273390 0.0000000 8.6364237 1.8272402 * 19 H 1.8272402 * 8.6364237 0.0000000 9.7255338 20 H 8.6364237 1.8272402 * 9.7255338 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000380 0.001004 -0.000167 0.000000 7 C 2 S 0.000380 0.024866 0.039620 -0.006574 0.000000 8 C 2 X -0.001004 -0.039620 -0.058434 0.011281 0.000000 9 C 2 Y 0.000167 0.006574 0.011281 0.007683 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009555 11 C 3 S 0.000001 0.037983 0.040804 0.047962 0.000000 12 C 3 S 0.037983 0.367261 0.252571 0.296878 0.000000 13 C 3 X -0.040804 -0.252571 -0.013011 -0.268068 0.000000 14 C 3 Y -0.047962 -0.296878 -0.268068 -0.100042 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.215050 16 C 4 S 0.000000 0.001857 0.003315 -0.002696 0.000000 17 C 4 S 0.001857 0.061561 0.070224 -0.057107 0.000000 18 C 4 X -0.003315 -0.070224 -0.062670 0.071940 0.000000 19 C 4 Y 0.002696 0.057107 0.071940 -0.032707 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025795 21 C 5 S 0.000000 0.001841 0.003976 0.001471 0.000000 22 C 5 S 0.001841 0.061254 0.084517 0.031265 0.000000 23 C 5 X -0.003976 -0.084517 -0.103108 -0.047631 0.000000 24 C 5 Y -0.001471 -0.031265 -0.047631 0.008032 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025651 26 C 6 S 0.000001 0.037896 0.022976 -0.058476 0.000000 27 C 6 S 0.037896 0.366781 0.142415 -0.362460 0.000000 28 C 6 X -0.022976 -0.142415 0.142093 0.184734 0.000000 29 C 6 Y 0.058476 0.362460 0.184734 -0.255488 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214678 31 H 7 S 0.005570 0.099201 0.031771 0.123639 0.000000 32 H 8 S 0.000102 0.006874 0.007513 -0.008503 0.000000 33 H 9 S 0.000101 0.006825 0.009778 0.005604 0.000000 34 H 10 S 0.005463 0.097821 -0.009642 -0.125740 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000314 0.000678 -0.000119 0.000000 37 C 11 X 0.000000 -0.000678 -0.001383 0.000260 0.000000 38 C 11 Y 0.000000 0.000119 0.000260 0.000056 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000101 40 C 12 S 0.000000 0.029703 -0.048634 0.009397 0.000000 41 C 12 S 0.029703 0.318567 -0.346352 0.066923 0.000000 42 C 12 X 0.048634 0.346352 -0.302199 0.092901 0.000000 43 C 12 Y -0.009397 -0.066923 0.092901 0.160649 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178600 45 H 13 S 0.000000 0.000102 0.000201 -0.000081 0.000000 46 H 14 S 0.005124 0.093413 -0.095478 0.074563 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000010 0.000026 0.000001 0.000000 49 C 15 X 0.000000 -0.000026 -0.000066 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001301 -0.003017 -0.000749 0.000000 53 C 16 S 0.001301 0.050110 -0.073204 -0.018186 0.000000 54 C 16 X 0.003017 0.073204 -0.096756 -0.029138 0.000000 55 C 16 Y 0.000749 0.018186 -0.029138 0.013296 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020535 57 H 17 S 0.000000 0.000032 0.000071 0.000017 0.000000 58 H 18 S 0.000836 0.026753 -0.031905 -0.023629 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000068 0.005347 -0.008944 -0.000796 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001857 -0.003315 0.002696 0.000000 12 C 3 S 0.001857 0.061561 -0.070224 0.057107 0.000000 13 C 3 X 0.003315 0.070224 -0.062670 0.071940 0.000000 14 C 3 Y -0.002696 -0.057107 0.071940 -0.032707 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025795 16 C 4 S 0.000001 0.037983 -0.040804 -0.047962 0.000000 17 C 4 S 0.037983 0.367261 -0.252571 -0.296878 0.000000 18 C 4 X 0.040804 0.252571 -0.013011 -0.268068 0.000000 19 C 4 Y 0.047962 0.296878 -0.268068 -0.100042 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.215050 21 C 5 S 0.000001 0.037896 -0.022976 0.058476 0.000000 22 C 5 S 0.037896 0.366781 -0.142415 0.362460 0.000000 23 C 5 X 0.022976 0.142415 0.142093 0.184734 0.000000 24 C 5 Y -0.058476 -0.362460 0.184734 -0.255488 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214678 26 C 6 S 0.000000 0.001841 -0.003976 -0.001471 0.000000 27 C 6 S 0.001841 0.061254 -0.084517 -0.031265 0.000000 28 C 6 X 0.003976 0.084517 -0.103108 -0.047631 0.000000 29 C 6 Y 0.001471 0.031265 -0.047631 0.008032 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025651 31 H 7 S 0.000102 0.006874 -0.007513 0.008503 0.000000 32 H 8 S 0.005570 0.099201 -0.031771 -0.123639 0.000000 33 H 9 S 0.005463 0.097821 0.009642 0.125740 0.000000 34 H 10 S 0.000101 0.006825 -0.009778 -0.005604 0.000000 35 C 11 S 0.000000 0.029703 0.048634 -0.009397 0.000000 36 C 11 S 0.029703 0.318567 0.346352 -0.066923 0.000000 37 C 11 X -0.048634 -0.346352 -0.302199 0.092901 0.000000 38 C 11 Y 0.009397 0.066923 0.092901 0.160649 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.178600 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000314 -0.000678 0.000119 0.000000 42 C 12 X 0.000000 0.000678 -0.001383 0.000260 0.000000 43 C 12 Y 0.000000 -0.000119 0.000260 0.000056 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000101 45 H 13 S 0.005124 0.093413 0.095478 -0.074563 0.000000 46 H 14 S 0.000000 0.000102 -0.000201 0.000081 0.000000 47 C 15 S 0.000000 0.001301 0.003017 0.000749 0.000000 48 C 15 S 0.001301 0.050110 0.073204 0.018186 0.000000 49 C 15 X -0.003017 -0.073204 -0.096756 -0.029138 0.000000 50 C 15 Y -0.000749 -0.018186 -0.029138 0.013296 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020535 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000010 -0.000026 -0.000001 0.000000 54 C 16 X 0.000000 0.000026 -0.000066 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000003 57 H 17 S 0.000836 0.026753 0.031905 0.023629 0.000000 58 H 18 S 0.000000 0.000032 -0.000071 -0.000017 0.000000 59 H 19 S 0.000068 0.005347 0.008944 0.000796 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000477 0.000439 -0.001172 0.000000 17 C 4 S 0.000477 0.028255 0.015828 -0.042226 0.000000 18 C 4 X -0.000439 -0.015828 0.001396 0.025550 0.000000 19 C 4 Y 0.001172 0.042226 0.025550 -0.057189 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.010973 21 C 5 S 0.000001 0.039276 0.064245 -0.010562 0.000000 22 C 5 S 0.039276 0.374336 0.389597 -0.064051 0.000000 23 C 5 X -0.064245 -0.389597 -0.313990 0.087882 0.000000 24 C 5 Y 0.010562 0.064051 0.087882 0.206113 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.220561 26 C 6 S 0.000000 0.001998 -0.000749 -0.004498 0.000000 27 C 6 S 0.001998 0.064231 -0.015440 -0.092686 0.000000 28 C 6 X 0.000749 0.015440 0.022938 -0.024643 0.000000 29 C 6 Y 0.004498 0.092686 -0.024643 -0.120887 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.027043 31 H 7 S 0.063666 0.496208 -0.161073 0.442070 0.000000 32 H 8 S 0.000015 0.002106 0.001310 -0.003523 0.000000 33 H 9 S 0.005775 0.101817 0.124864 0.038205 0.000000 34 H 10 S 0.000104 0.006964 -0.003628 -0.010896 0.000000 35 C 11 S 0.000000 0.000003 0.000009 -0.000005 0.000000 36 C 11 S 0.000003 0.001673 0.002912 -0.001574 0.000000 37 C 11 X -0.000009 -0.002912 -0.004655 0.002819 0.000000 38 C 11 Y 0.000005 0.001574 0.002819 -0.000966 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000558 40 C 12 S 0.000000 0.001365 -0.003083 -0.001012 0.000000 41 C 12 S 0.001365 0.051510 -0.073446 -0.024103 0.000000 42 C 12 X 0.003083 0.073446 -0.093787 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-0.000452 -0.000141 0.000000 16 17 18 19 20 16 C 4 S 1.000000 17 C 4 S 0.248362 1.000000 18 C 4 X 0.000000 0.000000 1.000000 19 C 4 Y 0.000000 0.000000 0.000000 1.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000 21 C 5 S 0.000000 0.001998 0.000749 0.004498 0.000000 22 C 5 S 0.001998 0.064231 0.015440 0.092686 0.000000 23 C 5 X -0.000749 -0.015440 0.022938 -0.024643 0.000000 24 C 5 Y -0.004498 -0.092686 -0.024643 -0.120887 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.027043 26 C 6 S 0.000001 0.039276 -0.064245 0.010562 0.000000 27 C 6 S 0.039276 0.374336 -0.389597 0.064051 0.000000 28 C 6 X 0.064245 0.389597 -0.313990 0.087882 0.000000 29 C 6 Y -0.010562 -0.064051 0.087882 0.206113 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.220561 31 H 7 S 0.000015 0.002106 -0.001310 0.003523 0.000000 32 H 8 S 0.063666 0.496208 0.161073 -0.442070 0.000000 33 H 9 S 0.000104 0.006964 0.003628 0.010896 0.000000 34 H 10 S 0.005775 0.101817 -0.124864 -0.038205 0.000000 35 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0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.010090 0.110680 0.045699 -0.264428 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.010139 0.110275 -0.257347 0.073331 56 57 58 59 60 56 C 16 Z 1.477728 57 H 17 S 0.000000 0.760032 58 H 18 S 0.000000 0.000000 0.760032 59 H 19 S 0.000000 -0.006923 0.000000 0.760032 60 H 20 S 0.000000 0.000000 -0.006923 0.000000 0.760032 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 87.1 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 98.3 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.60% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1384 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3980 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 274 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 274 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4814 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4814 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1331 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4344 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4344 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4926 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4926 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4926 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3470 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1890 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1890 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2091 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2091 SCHWARZ INEQUALITY TEST SKIPPED 21627 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353500 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.20 , TOTAL = 88.3 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 1.22 , TOTAL = 99.5 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 98.50%, TOTAL = 88.72% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.6479255548 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777762043 -379.777762043 0.002840432 0.001302687 2 1 0 -379.777807287 -0.000045244 0.001176747 0.000305134 3 2 0 -379.777810918 -0.000003631 0.000187574 0.000079668 4 3 0 -379.777811015 -0.000000097 0.000028267 0.000014412 5 4 0 -379.777811020 -0.000000006 0.000005904 0.000002427 6 5 0 -379.777811020 0.000000000 0.000002631 0.000001153 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7778110205 AFTER 6 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0407 -11.0406 -11.0322 -11.0322 -11.0289 BU AG BU AG BU 1 C 1 S 0.701347 0.701437 -0.010168 0.010601 0.000923 2 C 1 S 0.025737 0.025661 0.003798 -0.003744 0.000654 3 C 1 X 0.000854 0.000619 -0.002953 0.002940 -0.000418 4 C 1 Y -0.000050 -0.000007 0.000428 -0.000425 -0.003680 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 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-0.061240 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.62 , TOTAL = 88.9 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.64 , TOTAL = 100.1 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 97.01%, TOTAL = 88.77% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1413.1955015276 TWO ELECTRON ENERGY = 580.7697649523 NUCLEAR REPULSION ENERGY = 452.6479255548 ------------------ TOTAL ENERGY = -379.7778110205 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.7697649523 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1790.0111459837 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.6479255548 ------------------ TOTAL POTENTIAL ENERGY = -756.5934554766 TOTAL KINETIC ENERGY = 376.8156444561 VIRIAL RATIO (V/T) = 2.0078610498 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6559834916 BARE H ENERGY= -1413.1955015276 ELECTRONIC ENERGY = -832.4257425096 KINETIC ENERGY= 376.8156444561 N-N REPULSION= 452.6479255548 TOTAL ENERGY= -379.7778169548 SIGMA PART(1+2)= -749.6453884095 (K,V1,2)= 364.3234572782 -1615.3794219244 501.4105762368 PI PART(1+2)= -82.7803541001 (K,V1,2)= 12.4921871779 -174.6317240593 79.3591827812 SIGMA SKELETON, ERROR= -296.9974628547 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001136 1.001339 -0.000234 -0.000213 -0.000467 2 1.001136 1.001339 -0.000234 -0.000213 -0.000467 3 -0.000450 -0.000559 0.000015 0.000048 0.417853 4 -0.000450 -0.000559 0.000015 0.000048 0.417853 5 -0.000449 -0.000552 0.000009 0.000037 0.583126 6 -0.000449 -0.000552 0.000009 0.000037 0.583126 7 0.000001 0.000000 0.000000 0.000000 -0.000217 8 0.000001 0.000000 0.000000 0.000000 -0.000217 9 0.000001 0.000000 0.000000 0.000000 -0.000295 10 0.000001 0.000000 0.000000 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0.000000 10 -0.000330 -0.000186 -0.000162 0.000000 0.000000 11 0.000090 0.000030 0.000003 0.000265 0.000265 12 0.000090 0.000030 0.000003 0.000265 0.000265 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000713 1.000713 16 0.000002 0.000001 0.000000 1.000713 1.000713 17 0.000000 0.000000 0.000000 -0.000492 -0.000492 18 0.000000 0.000000 0.000000 -0.000492 -0.000492 19 0.000000 0.000000 0.000000 -0.000491 -0.000491 20 0.000000 0.000000 0.000000 -0.000491 -0.000491 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315648 0.256661 0.056373 0.102447 0.242286 2 0.315648 0.256661 0.056373 0.102447 0.242286 3 0.276818 0.062031 0.053477 0.417540 0.095470 4 0.276818 0.062031 0.053477 0.417540 0.095470 5 0.276306 0.072010 0.047776 0.353180 0.152679 6 0.276306 0.072010 0.047776 0.353180 0.152679 7 0.017257 0.005101 0.003096 0.063532 0.006125 8 0.017257 0.005101 0.003096 0.063532 0.006125 9 0.017253 0.007178 0.001264 0.051088 0.017010 10 0.017253 0.007178 0.001264 0.051088 0.017010 11 0.068569 0.327548 0.361698 0.005276 0.150245 12 0.068569 0.327548 0.361698 0.005276 0.150245 13 0.005407 0.034010 0.039286 0.000670 0.007974 14 0.005407 0.034010 0.039286 0.000670 0.007974 15 0.019972 0.199958 0.359932 0.004462 0.252110 16 0.019972 0.199958 0.359932 0.004462 0.252110 17 0.001821 0.019608 0.038061 0.001363 0.031685 18 0.001821 0.019608 0.038061 0.001363 0.031685 19 0.000950 0.015896 0.039036 0.000443 0.044415 20 0.000950 0.015896 0.039036 0.000443 0.044415 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200153 0.231727 0.085094 0.124467 0.092128 2 0.200153 0.231727 0.085094 0.124467 0.092128 3 0.135807 0.273185 0.040072 0.166716 0.144216 4 0.135807 0.273185 0.040072 0.166716 0.144216 5 0.159750 0.231106 0.043547 0.220252 0.098987 6 0.159750 0.231106 0.043547 0.220252 0.098987 7 0.001829 0.129226 0.008247 0.040960 0.066608 8 0.001829 0.129226 0.008247 0.040960 0.066608 9 0.056981 0.029431 0.011747 0.111871 0.033258 10 0.056981 0.029431 0.011747 0.111871 0.033258 11 0.172332 0.038325 0.256241 0.086813 0.193912 12 0.172332 0.038325 0.256241 0.086813 0.193912 13 0.033220 0.004486 0.125701 0.053157 0.077753 14 0.033220 0.004486 0.125701 0.053157 0.077753 15 0.145277 0.039738 0.244855 0.115355 0.176527 16 0.145277 0.039738 0.244855 0.115355 0.176527 17 0.050328 0.002123 0.114956 0.039620 0.114894 18 0.050328 0.002123 0.114956 0.039620 0.114894 19 0.044322 0.020654 0.069539 0.040789 0.001717 20 0.044322 0.020654 0.069539 0.040789 0.001717 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126260 0.105772 0.212840 0.007602 0.037053 2 0.126260 0.105772 0.212840 0.007602 0.037053 3 0.127429 0.225783 0.042874 0.025903 0.338780 4 0.127429 0.225783 0.042874 0.025903 0.338780 5 0.096864 0.176837 0.208269 0.064445 0.258909 6 0.096864 0.176837 0.208269 0.064445 0.258909 7 0.025733 0.175444 0.003341 0.000046 0.174246 8 0.025733 0.175444 0.003341 0.000046 0.174246 9 0.008186 0.159146 0.057338 0.036488 0.141163 10 0.008186 0.159146 0.057338 0.036488 0.141163 11 0.202926 0.052545 0.101937 0.224321 0.017118 12 0.202926 0.052545 0.101937 0.224321 0.017118 13 0.080877 0.002471 0.000415 0.071996 0.000396 14 0.080877 0.002471 0.000415 0.071996 0.000396 15 0.199676 0.068783 0.208733 0.361212 0.021957 16 0.199676 0.068783 0.208733 0.361212 0.021957 17 0.014625 0.007746 0.139083 0.000509 0.010042 18 0.014625 0.007746 0.139083 0.000509 0.010042 19 0.117425 0.025474 0.025170 0.207478 0.000334 20 0.117425 0.025474 0.025170 0.207478 0.000334 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.156997 0.028407 0.333648 0.181532 0.239397 2 0.156997 0.028407 0.333648 0.181532 0.239397 3 0.168091 0.099408 0.279707 0.014200 0.232779 4 0.168091 0.099408 0.279707 0.014200 0.232779 5 0.121086 0.067018 0.277910 0.049845 0.174803 6 0.121086 0.067018 0.277910 0.049845 0.174803 7 0.000473 0.062789 0.000000 0.004073 0.047834 8 0.000473 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0.000000 0.000000 0.000000 0.614590 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617879 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006925 0.138214 0.008910 0.252734 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006955 0.141146 0.238614 0.021856 56 57 58 59 60 56 C 16 Z 0.821056 57 H 17 S 0.000000 0.597265 58 H 18 S 0.000000 0.000000 0.597265 59 H 19 S 0.000000 -0.024516 0.000000 0.594721 60 H 20 S 0.000000 0.000000 -0.024516 0.000000 0.594721 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98631 2 C 1 S 1.12277 1.02502 3 C 1 X 0.93653 0.98180 4 C 1 Y 0.95384 1.00630 5 C 1 Z 0.99137 0.99049 6 C 2 S 1.99268 1.98631 7 C 2 S 1.12277 1.02502 8 C 2 X 0.93653 0.98180 9 C 2 Y 0.95384 1.00630 10 C 2 Z 0.99137 0.99049 11 C 3 S 1.99278 1.98680 12 C 3 S 1.13229 1.02028 13 C 3 X 0.95998 1.01345 14 C 3 Y 0.97505 1.01026 15 C 3 Z 1.00346 1.00372 16 C 4 S 1.99278 1.98680 17 C 4 S 1.13229 1.02028 18 C 4 X 0.95998 1.01345 19 C 4 Y 0.97505 1.01026 20 C 4 Z 1.00346 1.00372 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13154 1.01976 23 C 5 X 0.96763 1.01442 24 C 5 Y 0.96944 1.01102 25 C 5 Z 1.00154 1.00195 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13154 1.01976 28 C 6 X 0.96763 1.01442 29 C 6 Y 0.96944 1.01102 30 C 6 Z 1.00154 1.00195 31 H 7 S 0.93817 0.97008 32 H 8 S 0.93817 0.97008 33 H 9 S 0.93685 0.96832 34 H 10 S 0.93685 0.96832 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13893 1.02620 37 C 11 X 0.94452 0.99465 38 C 11 Y 0.98743 1.02273 39 C 11 Z 0.99274 0.99220 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13893 1.02620 42 C 12 X 0.94452 0.99465 43 C 12 Y 0.98743 1.02273 44 C 12 Z 0.99274 0.99220 45 H 13 S 0.93946 0.97122 46 H 14 S 0.93946 0.97122 47 C 15 S 1.99292 1.98716 48 C 15 S 1.14725 1.01973 49 C 15 X 0.99029 1.02953 50 C 15 Y 0.99138 1.02843 51 C 15 Z 1.01089 1.01164 52 C 16 S 1.99292 1.98716 53 C 16 S 1.14725 1.01973 54 C 16 X 0.99029 1.02953 55 C 16 Y 0.99138 1.02843 56 C 16 Z 1.01089 1.01164 57 H 17 S 0.93740 0.96698 58 H 18 S 0.93740 0.96698 59 H 19 S 0.93524 0.96596 60 H 20 S 0.93524 0.96596 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7592916 2 -0.0107705 4.7592916 3 0.5037817 -0.0295778 4.7800045 4 -0.0295778 0.5037817 -0.0119371 4.7800045 5 -0.0296389 0.5021596 0.5157770 -0.0330238 4.7776532 6 0.5021596 -0.0296389 -0.0330238 0.5157770 -0.0116355 7 -0.0261469 0.0014269 0.3953408 0.0000389 -0.0264867 8 0.0014269 -0.0261469 0.0000389 0.3953408 0.0014275 9 0.0014230 -0.0253785 -0.0264251 0.0014225 0.3948061 10 -0.0253785 0.0014230 0.0014225 -0.0264251 0.0000349 11 0.0000166 0.4044294 0.0008101 -0.0294243 -0.0252694 12 0.4044294 0.0000166 -0.0294243 0.0008101 0.0008757 13 -0.0000008 -0.0264856 -0.0000182 -0.0039322 0.0010972 14 -0.0264856 -0.0000008 -0.0039322 -0.0000182 0.0000223 15 0.0000001 -0.0249896 0.0000161 0.0007135 -0.0040480 16 -0.0249896 0.0000001 0.0007135 0.0000161 -0.0000078 17 -0.0000004 -0.0037274 -0.0000082 0.0000150 -0.0008511 18 -0.0037274 -0.0000004 0.0000150 -0.0000082 -0.0000005 19 0.0000000 0.0013661 0.0000001 -0.0000166 0.0000178 20 0.0013661 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7776532 7 0.0014275 0.6003187 8 -0.0264867 0.0000021 0.6003187 9 0.0000349 -0.0041737 -0.0000357 0.5999352 10 0.3948061 -0.0000357 -0.0041737 0.0000021 0.5999352 11 0.0008757 -0.0000155 -0.0041001 -0.0032714 -0.0000162 12 -0.0252694 -0.0041001 -0.0000155 -0.0000162 -0.0032714 13 0.0000223 0.0000004 0.0005361 0.0000223 -0.0000013 14 0.0010972 0.0005361 0.0000004 -0.0000013 0.0000223 15 -0.0000078 0.0000001 0.0000357 -0.0009746 0.0000001 16 -0.0040480 0.0000357 0.0000001 0.0000001 -0.0009746 17 -0.0000005 0.0000027 0.0000009 -0.0005139 0.0000000 18 -0.0008511 0.0000009 0.0000027 0.0000000 -0.0005139 19 0.0000001 0.0000000 -0.0000023 -0.0000102 0.0000000 20 0.0000178 -0.0000023 0.0000000 0.0000000 -0.0000102 11 12 13 14 15 11 4.7668574 12 0.0000001 4.7668574 13 0.3926541 0.0000000 0.6079721 14 0.0000000 0.3926541 0.0000000 0.6079721 15 0.6038091 0.0000000 -0.0290639 0.0000000 4.7996477 16 0.0000000 0.6038091 0.0000000 -0.0290639 0.0000000 17 -0.0253532 0.0000000 0.0021509 0.0000000 0.3929328 18 0.0000000 -0.0253532 0.0000000 0.0021509 0.0000000 19 -0.0254939 0.0000000 -0.0054901 0.0000000 0.3946620 20 0.0000000 -0.0254939 0.0000000 -0.0054901 0.0000000 16 17 18 19 20 16 4.7996477 17 0.0000000 0.5972649 18 0.3929328 0.0000000 0.5972649 19 0.0000000 -0.0245160 0.0000000 0.5947213 20 0.3946620 0.0000000 -0.0245160 0.0000000 0.5947213 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997178 5.989914 1 C 5.997178 0.002822 5.989914 0.010086 2 C 5.997178 5.989914 2 C 5.997178 0.002822 5.989914 0.010086 3 C 6.063557 6.034503 3 C 6.063557 -0.063557 6.034503 -0.034503 4 C 6.063557 6.034503 4 C 6.063557 -0.063557 6.034503 -0.034503 5 C 6.062910 6.033892 5 C 6.062910 -0.062910 6.033892 -0.033892 6 C 6.062910 6.033892 6 C 6.062910 -0.062910 6.033892 -0.033892 7 H 0.938170 0.970085 7 H 0.938170 0.061830 0.970085 0.029915 8 H 0.938170 0.970085 8 H 0.938170 0.061830 0.970085 0.029915 9 H 0.936846 0.968318 9 H 0.936846 0.063154 0.968318 0.031682 10 H 0.936846 0.968318 10 H 0.936846 0.063154 0.968318 0.031682 11 C 6.056509 6.022650 11 C 6.056509 -0.056509 6.022650 -0.022650 12 C 6.056509 6.022650 12 C 6.056509 -0.056509 6.022650 -0.022650 13 H 0.939463 0.971219 13 H 0.939463 0.060537 0.971219 0.028781 14 H 0.939463 0.971219 14 H 0.939463 0.060537 0.971219 0.028781 15 C 6.132733 6.076487 15 C 6.132733 -0.132733 6.076487 -0.076487 16 C 6.132733 6.076487 16 C 6.132733 -0.132733 6.076487 -0.076487 17 H 0.937396 0.966977 17 H 0.937396 0.062604 0.966977 0.033023 18 H 0.937396 0.966977 18 H 0.937396 0.062604 0.966977 0.033023 19 H 0.935238 0.965955 19 H 0.935238 0.064762 0.965955 0.034045 20 H 0.935238 0.965955 20 H 0.935238 0.064762 0.965955 0.034045 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.815 0.106 1 3 1.395 1.391 1 6 1.396 1.391 1 12 1.496 1.034 2 4 1.395 1.391 2 5 1.396 1.391 2 11 1.496 1.034 3 4 2.761 0.105 3 5 1.381 1.457 3 7 1.081 0.970 4 6 1.381 1.457 4 8 1.081 0.970 5 6 2.766 0.106 5 9 1.083 0.969 6 10 1.083 0.969 11 13 1.085 0.968 11 15 1.313 1.944 12 14 1.085 0.968 12 16 1.313 1.944 15 17 1.078 0.974 15 19 1.080 0.976 16 18 1.078 0.974 16 20 1.080 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 89.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 100.2 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.78% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 89.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 100.2 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 88.78% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 89.6 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 100.8 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 88.85% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22434 BLOCKS, COMPUTED 31876 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.56 , TOTAL = 92.1 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 2.57 , TOTAL = 103.4 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 89.12% NSERCH= 16 ENERGY= -379.7778110 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0022039 0.0021054 0.0000000 2 C 6.0 -0.0022039 -0.0021054 0.0000000 3 C 6.0 -0.0009893 0.0014747 0.0000000 4 C 6.0 0.0009893 -0.0014747 0.0000000 5 C 6.0 -0.0015789 -0.0004391 0.0000000 6 C 6.0 0.0015789 0.0004391 0.0000000 7 H 1.0 0.0012970 -0.0014889 0.0000000 8 H 1.0 -0.0012970 0.0014889 0.0000000 9 H 1.0 0.0015546 0.0016069 0.0000000 10 H 1.0 -0.0015546 -0.0016069 0.0000000 11 C 6.0 0.0002707 0.0018049 0.0000000 12 C 6.0 -0.0002707 -0.0018049 0.0000000 13 H 1.0 -0.0004556 -0.0011094 0.0000000 14 H 1.0 0.0004556 0.0011094 0.0000000 15 C 6.0 0.0005652 0.0015333 0.0000000 16 C 6.0 -0.0005652 -0.0015333 0.0000000 17 H 1.0 -0.0004182 -0.0016926 0.0000000 18 H 1.0 0.0004182 0.0016926 0.0000000 19 H 1.0 -0.0012200 0.0005032 0.0000000 20 H 1.0 0.0012200 -0.0005032 0.0000000 MAXIMUM GRADIENT = 0.0022039 RMS GRADIENT = 0.0010992 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001692599 PREDICTED ENERGY CHANGE WAS -0.0001840196 RATIO= 0.920 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.121345 RADIUS OF STEP TAKEN= 0.12135 CURRENT TRUST RADIUS= 0.15331 1NSERCH= 17 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3913519534 -0.2200397376 0.0000000000 C 6.0 0.4900696568 -1.2869321724 0.0000000000 C 6.0 -0.8753990888 -1.0754952339 0.0000000000 H 1.0 0.8766430492 -2.3002101854 0.0000000000 H 1.0 -1.5433953328 -1.9243405405 0.0000000000 C 6.0 -2.8582473547 0.5092913701 0.0000000000 H 1.0 -3.1055960112 1.5662231271 0.0000000000 C 6.0 -3.8331288951 -0.3708091838 0.0000000000 H 1.0 -3.6632670493 -1.4366582674 0.0000000000 H 1.0 -4.8675922579 -0.0586488967 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3913519534 0.2200397376 0.0000000000 C 6.0 1.3913519534 -0.2200397376 0.0000000000 C 6.0 -0.4900696568 1.2869321724 0.0000000000 C 6.0 0.4900696568 -1.2869321724 0.0000000000 C 6.0 0.8753990888 1.0754952339 0.0000000000 C 6.0 -0.8753990888 -1.0754952339 0.0000000000 H 1.0 -0.8766430492 2.3002101854 0.0000000000 H 1.0 0.8766430492 -2.3002101854 0.0000000000 H 1.0 1.5433953328 1.9243405405 0.0000000000 H 1.0 -1.5433953328 -1.9243405405 0.0000000000 C 6.0 2.8582473547 -0.5092913701 0.0000000000 C 6.0 -2.8582473547 0.5092913701 0.0000000000 H 1.0 3.1055960112 -1.5662231271 0.0000000000 H 1.0 -3.1055960112 1.5662231271 0.0000000000 C 6.0 3.8331288951 0.3708091838 0.0000000000 C 6.0 -3.8331288951 -0.3708091838 0.0000000000 H 1.0 3.6632670493 1.4366582674 0.0000000000 H 1.0 -3.6632670493 -1.4366582674 0.0000000000 H 1.0 4.8675922579 0.0586488967 0.0000000000 H 1.0 -4.8675922579 -0.0586488967 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8172879 * 1.3966278 * 2.4105418 * 2 C 2.8172879 * 0.0000000 2.4105418 * 1.3966278 * 3 C 1.3966278 * 2.4105418 * 0.0000000 2.7541697 * 4 C 2.4105418 * 1.3966278 * 2.7541697 * 0.0000000 5 C 2.4228009 * 1.3944957 * 1.3817418 * 2.3936462 * 6 C 1.3944957 * 2.4228009 * 2.3936462 * 1.3817418 * 7 H 2.1429033 * 3.3904957 1.0845143 * 3.8386839 8 H 3.3904957 2.1429033 * 3.8386839 1.0845143 * 9 H 3.3937270 2.1497637 * 2.1310254 * 3.3796105 10 H 2.1497637 * 3.3937270 3.3796105 2.1310254 * 11 C 4.3117303 1.4951417 * 3.7996902 2.4925872 * 12 C 1.4951417 * 4.3117303 2.4925872 * 3.7996902 13 H 4.8387267 2.1796427 * 4.5901315 2.6303957 * 14 H 2.1796427 * 4.8387267 2.6303957 * 4.5901315 15 C 5.2266559 2.5122454 * 4.4191998 3.7315079 16 C 2.5122454 * 5.2266559 3.7315079 4.4191998 17 H 5.1989743 2.8118048 * 4.1560346 4.1817612 18 H 2.8118048 * 5.1989743 4.1817612 4.1560346 19 H 6.2610246 3.4873936 5.4966554 4.5796607 20 H 3.4873936 6.2610246 4.5796607 5.4966554 C C H H 1 C 2.4228009 * 1.3944957 * 2.1429033 * 3.3904957 2 C 1.3944957 * 2.4228009 * 3.3904957 2.1429033 * 3 C 1.3817418 * 2.3936462 * 1.0845143 * 3.8386839 4 C 2.3936462 * 1.3817418 * 3.8386839 1.0845143 * 5 C 0.0000000 2.7734553 * 2.1376572 * 3.3757056 6 C 2.7734553 * 0.0000000 3.3757056 2.1376572 * 7 H 2.1376572 * 3.3757056 0.0000000 4.9231981 8 H 3.3757056 2.1376572 * 4.9231981 0.0000000 9 H 1.0801654 * 3.8535154 2.4490536 * 4.2768432 10 H 3.8535154 1.0801654 * 4.2768432 2.4490536 * 11 C 2.5383530 * 3.7763345 4.6736180 2.6709822 * 12 C 3.7763345 2.5383530 * 2.6709822 * 4.6736180 13 H 3.4572322 4.0111265 5.5504535 2.3466931 * 14 H 4.0111265 3.4572322 2.3466931 * 5.5504535 15 C 3.0405177 4.9256504 5.0896503 3.9843636 16 C 4.9256504 3.0405177 3.9843636 5.0896503 17 H 2.8111646 * 5.1875240 4.6213099 4.6614868 18 H 5.1875240 2.8111646 * 4.6614868 4.6213099 19 H 4.1196581 5.8539075 6.1661038 4.6359348 20 H 5.8539075 4.1196581 4.6359348 6.1661038 H H C C 1 C 3.3937270 2.1497637 * 4.3117303 1.4951417 * 2 C 2.1497637 * 3.3937270 1.4951417 * 4.3117303 3 C 2.1310254 * 3.3796105 3.7996902 2.4925872 * 4 C 3.3796105 2.1310254 * 2.4925872 * 3.7996902 5 C 1.0801654 * 3.8535154 2.5383530 * 3.7763345 6 C 3.8535154 1.0801654 * 3.7763345 2.5383530 * 7 H 2.4490536 * 4.2768432 4.6736180 2.6709822 * 8 H 4.2768432 2.4490536 * 2.6709822 * 4.6736180 9 H 0.0000000 4.9336217 2.7661164 * 4.6235076 10 H 4.9336217 0.0000000 4.6235076 2.7661164 * 11 C 2.7661164 * 4.6235076 0.0000000 5.8065327 12 C 4.6235076 2.7661164 * 5.8065327 0.0000000 13 H 3.8242000 4.6627641 1.0854889 * 6.3146804 14 H 4.6627641 3.8242000 6.3146804 1.0854889 * 15 C 2.7670091 * 5.8459152 1.3133815 * 6.6928091 16 C 5.8459152 2.7670091 * 6.6928091 1.3133815 * 17 H 2.1752448 * 6.1972289 2.1058910 * 6.5871207 18 H 6.1972289 2.1752448 * 6.5871207 2.1058910 * 19 H 3.8119668 6.7106638 2.0880668 * 7.7389713 20 H 6.7106638 3.8119668 7.7389713 2.0880668 * H H C C 1 C 4.8387267 2.1796427 * 5.2266559 2.5122454 * 2 C 2.1796427 * 4.8387267 2.5122454 * 5.2266559 3 C 4.5901315 2.6303957 * 4.4191998 3.7315079 4 C 2.6303957 * 4.5901315 3.7315079 4.4191998 5 C 3.4572322 4.0111265 3.0405177 4.9256504 6 C 4.0111265 3.4572322 4.9256504 3.0405177 7 H 5.5504535 2.3466931 * 5.0896503 3.9843636 8 H 2.3466931 * 5.5504535 3.9843636 5.0896503 9 H 3.8242000 4.6627641 2.7670091 * 5.8459152 10 H 4.6627641 3.8242000 5.8459152 2.7670091 * 11 C 1.0854889 * 6.3146804 1.3133815 * 6.6928091 12 C 6.3146804 1.0854889 * 6.6928091 1.3133815 * 13 H 0.0000000 6.9563730 2.0691540 * 7.0409458 14 H 6.9563730 0.0000000 7.0409458 2.0691540 * 15 C 2.0691540 * 7.0409458 0.0000000 7.7020456 16 C 7.0409458 2.0691540 * 7.7020456 0.0000000 17 H 3.0542255 6.7701030 1.0792995 * 7.7112185 18 H 6.7701030 3.0542255 7.7112185 1.0792995 * 19 H 2.3968396 * 8.1144631 1.0805362 * 8.7113135 20 H 8.1144631 2.3968396 * 8.7113135 1.0805362 * H H H H 1 C 5.1989743 2.8118048 * 6.2610246 3.4873936 2 C 2.8118048 * 5.1989743 3.4873936 6.2610246 3 C 4.1560346 4.1817612 5.4966554 4.5796607 4 C 4.1817612 4.1560346 4.5796607 5.4966554 5 C 2.8111646 * 5.1875240 4.1196581 5.8539075 6 C 5.1875240 2.8111646 * 5.8539075 4.1196581 7 H 4.6213099 4.6614868 6.1661038 4.6359348 8 H 4.6614868 4.6213099 4.6359348 6.1661038 9 H 2.1752448 * 6.1972289 3.8119668 6.7106638 10 H 6.1972289 2.1752448 * 6.7106638 3.8119668 11 C 2.1058910 * 6.5871207 2.0880668 * 7.7389713 12 C 6.5871207 2.1058910 * 7.7389713 2.0880668 * 13 H 3.0542255 6.7701030 2.3968396 * 8.1144631 14 H 6.7701030 3.0542255 8.1144631 2.3968396 * 15 C 1.0792995 * 7.7112185 1.0805362 * 8.7113135 16 C 7.7112185 1.0792995 * 8.7113135 1.0805362 * 17 H 0.0000000 7.8698189 1.8301118 * 8.6609182 18 H 7.8698189 0.0000000 8.6609182 1.8301118 * 19 H 1.8301118 * 8.6609182 0.0000000 9.7358911 20 H 8.6609182 1.8301118 * 9.7358911 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000376 0.000995 -0.000157 0.000000 7 C 2 S 0.000376 0.024710 0.039442 -0.006238 0.000000 8 C 2 X -0.000995 -0.039442 -0.058306 0.010722 0.000000 9 C 2 Y 0.000157 0.006238 0.010722 0.007794 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009490 11 C 3 S 0.000001 0.037815 0.040459 0.047893 0.000000 12 C 3 S 0.037815 0.366334 0.251105 0.297246 0.000000 13 C 3 X -0.040459 -0.251105 -0.011539 -0.267375 0.000000 14 C 3 Y -0.047893 -0.297246 -0.267375 -0.102172 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214333 16 C 4 S 0.000000 0.001881 0.003373 -0.002701 0.000000 17 C 4 S 0.001881 0.062016 0.071106 -0.056954 0.000000 18 C 4 X -0.003373 -0.071106 -0.064051 0.072134 0.000000 19 C 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 92.3 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 103.5 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.13% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3978 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1559 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1559 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1559 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1313 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4322 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4322 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4910 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4910 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4910 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3403 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1600 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1600 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1618 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1618 SCHWARZ INEQUALITY TEST SKIPPED 21664 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352973 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.23 , TOTAL = 93.5 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 1.23 , TOTAL = 104.7 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.26% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.3503850441 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777742148 -379.777742148 0.004945710 0.002408903 2 1 0 -379.777893952 -0.000151804 0.002012426 0.000670435 3 2 0 -379.777905805 -0.000011853 0.000294553 0.000113571 4 3 0 -379.777905956 -0.000000151 0.000060562 0.000028392 5 4 0 -379.777905972 -0.000000016 0.000010370 0.000003179 6 5 0 -379.777905973 -0.000000001 0.000005042 0.000001338 7 6 0 -379.777905973 0.000000000 0.000002261 0.000000515 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779059730 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0408 -11.0407 -11.0322 -11.0322 -11.0292 BU AG BU AG BU 1 C 1 S 0.701350 0.701440 -0.009924 0.010344 0.005808 2 C 1 S 0.025732 0.025658 0.003803 -0.003747 0.003538 3 C 1 X 0.000850 0.000619 -0.002949 0.002938 0.000503 4 C 1 Y -0.000042 0.000007 0.000438 -0.000435 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0.078624 -0.041550 -0.061820 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.71 , TOTAL = 94.2 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.72 , TOTAL = 105.5 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 98.75%, TOTAL = 89.33% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.6051585918 TWO ELECTRON ENERGY = 580.4768675747 NUCLEAR REPULSION ENERGY = 452.3503850441 ------------------ TOTAL ENERGY = -379.7779059730 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.4768675747 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.4118419598 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.3503850441 ------------------ TOTAL POTENTIAL ENERGY = -756.5845893411 TOTAL KINETIC ENERGY = 376.8066833681 VIRIAL RATIO (V/T) = 2.0078852704 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6514329755 BARE H ENERGY= -1412.6051585918 ELECTRONIC ENERGY = -832.1282957836 KINETIC ENERGY= 376.8066833681 N-N REPULSION= 452.3503850441 TOTAL ENERGY= -379.7779107395 SIGMA PART(1+2)= -749.3868895197 (K,V1,2)= 364.3144051853 -1614.8571322132 501.1558375083 PI PART(1+2)= -82.7414062640 (K,V1,2)= 12.4922781828 -174.5547097466 79.3210252998 SIGMA SKELETON, ERROR= -297.0365044755 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001143 1.001347 -0.000244 -0.000224 -0.000453 2 1.001143 1.001347 -0.000244 -0.000224 -0.000453 3 -0.000456 -0.000566 0.000017 0.000053 0.103124 4 -0.000456 -0.000566 0.000017 0.000053 0.103124 5 -0.000439 -0.000541 0.000011 0.000045 0.897827 6 -0.000439 -0.000541 0.000011 0.000045 0.897827 7 0.000001 0.000000 0.000000 0.000000 -0.000057 8 0.000001 0.000000 0.000000 0.000000 -0.000057 9 0.000000 0.000000 0.000000 0.000000 -0.000446 10 0.000000 0.000000 0.000000 0.000000 -0.000446 11 -0.000250 -0.000241 1.000421 1.000329 0.000004 12 -0.000250 -0.000241 1.000421 1.000329 0.000004 13 0.000001 0.000001 -0.000491 -0.000491 0.000000 14 0.000001 0.000001 -0.000491 -0.000491 0.000000 15 0.000001 0.000001 0.000289 0.000289 0.000002 16 0.000001 0.000001 0.000289 0.000289 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000594 -0.000435 -0.000512 0.000001 0.000001 2 -0.000594 -0.000435 -0.000512 0.000001 0.000001 3 0.052392 0.897782 0.948599 0.000000 0.000000 4 0.052392 0.897782 0.948599 0.000000 0.000000 5 0.948644 0.103084 0.052350 0.000002 0.000002 6 0.948644 0.103084 0.052350 0.000002 0.000002 7 -0.000036 -0.000421 -0.000454 0.000000 0.000000 8 -0.000036 -0.000421 -0.000454 0.000000 0.000000 9 -0.000482 -0.000040 -0.000016 0.000000 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0.000040 0.000022 0.000000 41 C 12 S 0.000020 -0.002366 -0.004071 -0.001934 0.000000 42 C 12 X 0.000039 -0.003516 -0.003332 -0.003551 0.000000 43 C 12 Y 0.000025 -0.002557 -0.001782 -0.001118 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000890 45 H 13 S 0.000000 0.000009 0.000017 -0.000001 0.000000 46 H 14 S -0.000001 0.000345 0.000223 0.000522 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000001 0.000003 0.000000 0.000000 53 C 16 S 0.000001 -0.000418 -0.000720 -0.000028 0.000000 54 C 16 X 0.000003 -0.000619 -0.000734 -0.000076 0.000000 55 C 16 Y 0.000000 -0.000063 -0.000192 -0.000102 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000861 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000003 -0.000281 -0.000291 -0.000150 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000007 0.000015 -0.000008 0.000000 31 32 33 34 35 31 H 7 S 0.602252 32 H 8 S 0.000002 0.602252 33 H 9 S -0.004077 -0.000036 0.598184 34 H 10 S -0.000036 -0.004077 0.000002 0.598184 35 C 11 S 0.000000 0.000019 0.000011 0.000000 2.070894 36 C 11 S -0.000004 -0.001994 -0.001287 -0.000005 -0.052498 37 C 11 X -0.000009 -0.001989 -0.001036 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000330 -0.000887 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000019 0.000000 0.000000 0.000011 0.000000 41 C 12 S -0.001994 -0.000004 -0.000005 -0.001287 0.000000 42 C 12 X -0.001989 -0.000009 -0.000012 -0.001036 0.000000 43 C 12 Y -0.000330 -0.000002 0.000001 -0.000887 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000520 0.000021 -0.000001 -0.006717 46 H 14 S 0.000520 0.000000 -0.000001 0.000021 0.000000 47 C 15 S 0.000000 0.000000 0.000004 0.000000 0.000000 48 C 15 S 0.000000 0.000012 -0.000409 0.000000 -0.003395 49 C 15 X 0.000000 0.000022 0.000198 0.000000 -0.005224 50 C 15 Y 0.000000 0.000005 -0.000611 0.000000 -0.003997 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000004 0.000000 53 C 16 S 0.000012 0.000000 0.000000 -0.000409 0.000000 54 C 16 X 0.000022 0.000000 0.000000 0.000198 0.000000 55 C 16 Y 0.000005 0.000000 0.000000 -0.000611 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000002 0.000001 -0.000433 0.000000 0.000154 58 H 18 S 0.000001 0.000002 0.000000 -0.000433 0.000000 59 H 19 S 0.000000 -0.000003 -0.000011 0.000000 0.000186 60 H 20 S -0.000003 0.000000 0.000000 -0.000011 0.000000 36 37 38 39 40 36 C 11 S 0.799192 37 C 11 X 0.000000 0.599815 38 C 11 Y 0.000000 0.000000 0.622445 39 C 11 Z 0.000000 0.000000 0.000000 0.779912 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070894 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052498 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.135940 0.013836 0.249771 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006717 47 C 15 S -0.003376 -0.004883 -0.004388 0.000000 0.000000 48 C 15 S 0.042117 0.061608 0.060712 0.000000 0.000000 49 C 15 X 0.070382 0.015894 0.068186 0.000000 0.000000 50 C 15 Y 0.051981 0.063520 0.001971 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192284 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003395 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005224 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003997 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008384 -0.001682 -0.015278 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000154 59 H 19 S -0.010235 -0.015038 -0.000686 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000186 41 42 43 44 45 41 C 12 S 0.799192 42 C 12 X 0.000000 0.599815 43 C 12 Y 0.000000 0.000000 0.622445 44 C 12 Z 0.000000 0.000000 0.000000 0.779912 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.608436 46 H 14 S 0.135940 0.013836 0.249771 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000202 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011758 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001608 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016337 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003376 -0.004883 -0.004388 0.000000 0.000000 53 C 16 S 0.042117 0.061608 0.060712 0.000000 0.000000 54 C 16 X 0.070382 0.015894 0.068186 0.000000 0.000000 55 C 16 Y 0.051981 0.063520 0.001971 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192284 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002158 58 H 18 S -0.008384 -0.001682 -0.015278 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005676 60 H 20 S -0.010235 -0.015038 -0.000686 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.608436 47 C 15 S 0.000000 2.070661 48 C 15 S 0.000000 -0.051546 0.779323 49 C 15 X 0.000000 0.000000 0.000000 0.614440 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617721 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011758 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001608 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016337 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006914 0.138285 0.007690 0.253604 58 H 18 S 0.002158 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006933 0.140996 0.236577 0.023934 60 H 20 S -0.005676 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820747 52 C 16 S 0.000000 2.070661 53 C 16 S 0.000000 -0.051546 0.779323 54 C 16 X 0.000000 0.000000 0.000000 0.614440 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617721 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006914 0.138285 0.007690 0.253604 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006933 0.140996 0.236577 0.023934 56 57 58 59 60 56 C 16 Z 0.820747 57 H 17 S 0.000000 0.597107 58 H 18 S 0.000000 0.000000 0.597107 59 H 19 S 0.000000 -0.024392 0.000000 0.595368 60 H 20 S 0.000000 0.000000 -0.024392 0.000000 0.595368 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98631 2 C 1 S 1.12281 1.02506 3 C 1 X 0.93655 0.98181 4 C 1 Y 0.95389 1.00635 5 C 1 Z 0.99132 0.99044 6 C 2 S 1.99268 1.98631 7 C 2 S 1.12281 1.02506 8 C 2 X 0.93655 0.98181 9 C 2 Y 0.95389 1.00635 10 C 2 Z 0.99132 0.99044 11 C 3 S 1.99279 1.98677 12 C 3 S 1.13364 1.02207 13 C 3 X 0.95916 1.01231 14 C 3 Y 0.97359 1.00907 15 C 3 Z 1.00263 1.00297 16 C 4 S 1.99279 1.98677 17 C 4 S 1.13364 1.02207 18 C 4 X 0.95916 1.01231 19 C 4 Y 0.97359 1.00907 20 C 4 Z 1.00263 1.00297 21 C 5 S 1.99276 1.98675 22 C 5 S 1.13098 1.01885 23 C 5 X 0.96785 1.01468 24 C 5 Y 0.97034 1.01182 25 C 5 Z 1.00232 1.00266 26 C 6 S 1.99276 1.98675 27 C 6 S 1.13098 1.01885 28 C 6 X 0.96785 1.01468 29 C 6 Y 0.97034 1.01182 30 C 6 Z 1.00232 1.00266 31 H 7 S 0.93915 0.97074 32 H 8 S 0.93915 0.97074 33 H 9 S 0.93603 0.96785 34 H 10 S 0.93603 0.96785 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13891 1.02617 37 C 11 X 0.94442 0.99466 38 C 11 Y 0.98736 1.02267 39 C 11 Z 0.99315 0.99259 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13891 1.02617 42 C 12 X 0.94442 0.99466 43 C 12 Y 0.98736 1.02267 44 C 12 Z 0.99315 0.99259 45 H 13 S 0.93951 0.97125 46 H 14 S 0.93951 0.97125 47 C 15 S 1.99292 1.98715 48 C 15 S 1.14770 1.02021 49 C 15 X 0.98990 1.02954 50 C 15 Y 0.99114 1.02777 51 C 15 Z 1.01058 1.01135 52 C 16 S 1.99292 1.98715 53 C 16 S 1.14770 1.02021 54 C 16 X 0.98990 1.02954 55 C 16 Y 0.99114 1.02777 56 C 16 Z 1.01058 1.01135 57 H 17 S 0.93758 0.96716 58 H 18 S 0.93758 0.96716 59 H 19 S 0.93545 0.96612 60 H 20 S 0.93545 0.96612 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7593160 2 -0.0106880 4.7593160 3 0.5031226 -0.0298361 4.7808727 4 -0.0298361 0.5031226 -0.0122692 4.7808727 5 -0.0291693 0.5022738 0.5156896 -0.0331086 4.7766573 6 0.5022738 -0.0291693 -0.0331086 0.5156896 -0.0112843 7 -0.0265155 0.0014175 0.3944820 0.0000426 -0.0260992 8 0.0014175 -0.0265155 0.0000426 0.3944820 0.0014305 9 0.0014075 -0.0254765 -0.0262867 0.0014359 0.3953011 10 -0.0254765 0.0014075 0.0014359 -0.0262867 0.0000313 11 0.0000163 0.4048004 0.0008084 -0.0298068 -0.0249510 12 0.4048004 0.0000163 -0.0298068 0.0008084 0.0008705 13 -0.0000008 -0.0263390 -0.0000182 -0.0040383 0.0010886 14 -0.0263390 -0.0000008 -0.0040383 -0.0000182 0.0000243 15 0.0000001 -0.0248270 0.0000142 0.0007200 -0.0038033 16 -0.0248270 0.0000001 0.0007200 0.0000142 -0.0000077 17 -0.0000003 -0.0036243 -0.0000082 0.0000139 -0.0007188 18 -0.0036243 -0.0000003 0.0000139 -0.0000082 -0.0000005 19 0.0000000 0.0013675 0.0000001 -0.0000168 0.0000150 20 0.0013675 0.0000000 -0.0000168 0.0000001 0.0000001 6 7 8 9 10 6 4.7766573 7 0.0014305 0.6022516 8 -0.0260992 0.0000020 0.6022516 9 0.0000313 -0.0040766 -0.0000362 0.5981843 10 0.3953011 -0.0000362 -0.0040766 0.0000021 0.5981843 11 0.0008705 -0.0000152 -0.0042934 -0.0031992 -0.0000160 12 -0.0249510 -0.0042934 -0.0000152 -0.0000160 -0.0031992 13 0.0000243 0.0000004 0.0005202 0.0000211 -0.0000014 14 0.0010886 0.0005202 0.0000004 -0.0000014 0.0000211 15 -0.0000077 0.0000001 0.0000384 -0.0008171 0.0000001 16 -0.0038033 0.0000384 0.0000001 0.0000001 -0.0008171 17 -0.0000005 0.0000023 0.0000008 -0.0004325 0.0000000 18 -0.0007188 0.0000008 0.0000023 0.0000000 -0.0004325 19 0.0000001 0.0000000 -0.0000025 -0.0000110 0.0000000 20 0.0000150 -0.0000025 0.0000000 0.0000000 -0.0000110 11 12 13 14 15 11 4.7672621 12 0.0000001 4.7672621 13 0.3928306 0.0000000 0.6084362 14 0.0000000 0.3928306 0.0000000 0.6084362 15 0.6033931 0.0000000 -0.0294999 0.0000000 4.7998003 16 0.0000000 0.6033931 0.0000000 -0.0294999 0.0000000 17 -0.0251901 0.0000000 0.0021582 0.0000000 0.3926646 18 0.0000000 -0.0251901 0.0000000 0.0021582 0.0000000 19 -0.0257739 0.0000000 -0.0056761 0.0000000 0.3945732 20 0.0000000 -0.0257739 0.0000000 -0.0056761 0.0000000 16 17 18 19 20 16 4.7998003 17 0.0000000 0.5971070 18 0.3926646 0.0000000 0.5971070 19 0.0000000 -0.0243916 0.0000000 0.5953679 20 0.3945732 0.0000000 -0.0243916 0.0000000 0.5953679 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997245 5.989951 1 C 5.997245 0.002755 5.989951 0.010049 2 C 5.997245 5.989951 2 C 5.997245 0.002755 5.989951 0.010049 3 C 6.061813 6.033185 3 C 6.061813 -0.061813 6.033185 -0.033185 4 C 6.061813 6.033185 4 C 6.061813 -0.061813 6.033185 -0.033185 5 C 6.064239 6.034769 5 C 6.064239 -0.064239 6.034769 -0.034769 6 C 6.064239 6.034769 6 C 6.064239 -0.064239 6.034769 -0.034769 7 H 0.939150 0.970739 7 H 0.939150 0.060850 0.970739 0.029261 8 H 0.939150 0.970739 8 H 0.939150 0.060850 0.970739 0.029261 9 H 0.936030 0.967849 9 H 0.936030 0.063970 0.967849 0.032151 10 H 0.936030 0.967849 10 H 0.936030 0.063970 0.967849 0.032151 11 C 6.056736 6.022955 11 C 6.056736 -0.056736 6.022955 -0.022955 12 C 6.056736 6.022955 12 C 6.056736 -0.056736 6.022955 -0.022955 13 H 0.939506 0.971248 13 H 0.939506 0.060494 0.971248 0.028752 14 H 0.939506 0.971248 14 H 0.939506 0.060494 0.971248 0.028752 15 C 6.132249 6.076025 15 C 6.132249 -0.132249 6.076025 -0.076025 16 C 6.132249 6.076025 16 C 6.132249 -0.132249 6.076025 -0.076025 17 H 0.937580 0.967162 17 H 0.937580 0.062420 0.967162 0.032838 18 H 0.937580 0.967162 18 H 0.937580 0.062420 0.967162 0.032838 19 H 0.935452 0.966116 19 H 0.935452 0.064548 0.966116 0.033884 20 H 0.935452 0.966116 20 H 0.935452 0.064548 0.966116 0.033884 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.817 0.106 1 3 1.397 1.390 1 6 1.394 1.392 1 12 1.495 1.035 2 4 1.397 1.390 2 5 1.394 1.392 2 11 1.495 1.035 3 4 2.754 0.105 3 5 1.382 1.457 3 7 1.085 0.970 4 6 1.382 1.457 4 8 1.085 0.970 5 6 2.773 0.106 5 9 1.080 0.969 6 10 1.080 0.969 11 13 1.085 0.968 11 15 1.313 1.943 12 14 1.085 0.968 12 16 1.313 1.943 15 17 1.079 0.974 15 19 1.081 0.976 16 18 1.079 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.978 3.978 0.000 4 C 3.978 3.978 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 94.3 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 105.5 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.34% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 94.3 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 105.5 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 89.34% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 94.9 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 106.1 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.40% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22518 BLOCKS, COMPUTED 31792 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.56 , TOTAL = 97.5 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 2.59 , TOTAL = 108.7 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 89.63% NSERCH= 17 ENERGY= -379.7779060 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001840 -0.0013094 0.0000000 2 C 6.0 -0.0001840 0.0013094 0.0000000 3 C 6.0 0.0015600 -0.0013873 0.0000000 4 C 6.0 -0.0015600 0.0013873 0.0000000 5 C 6.0 0.0017147 0.0011295 0.0000000 6 C 6.0 -0.0017147 -0.0011295 0.0000000 7 H 1.0 -0.0012352 0.0014153 0.0000000 8 H 1.0 0.0012352 -0.0014153 0.0000000 9 H 1.0 -0.0003109 -0.0009716 0.0000000 10 H 1.0 0.0003109 0.0009716 0.0000000 11 C 6.0 -0.0008747 0.0011033 0.0000000 12 C 6.0 0.0008747 -0.0011033 0.0000000 13 H 1.0 0.0004852 -0.0009395 0.0000000 14 H 1.0 -0.0004852 0.0009395 0.0000000 15 C 6.0 0.0002028 0.0010495 0.0000000 16 C 6.0 -0.0002028 -0.0010495 0.0000000 17 H 1.0 -0.0003286 -0.0009871 0.0000000 18 H 1.0 0.0003286 0.0009871 0.0000000 19 H 1.0 -0.0006252 -0.0003468 0.0000000 20 H 1.0 0.0006252 0.0003468 0.0000000 MAXIMUM GRADIENT = 0.0017147 RMS GRADIENT = 0.0008312 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000949525 PREDICTED ENERGY CHANGE WAS -0.0001353935 RATIO= 0.701 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013223 RADIUS OF STEP TAKEN= 0.01322 CURRENT TRUST RADIUS= 0.12135 1NSERCH= 18 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3913573873 -0.2209223663 0.0000000000 C 6.0 0.4910705295 -1.2875760855 0.0000000000 C 6.0 -0.8739405552 -1.0746532284 0.0000000000 H 1.0 0.8739619859 -2.3002698861 0.0000000000 H 1.0 -1.5423920547 -1.9249374464 0.0000000000 C 6.0 -2.8584205362 0.5094169915 0.0000000000 H 1.0 -3.1029365300 1.5660335534 0.0000000000 C 6.0 -3.8332544645 -0.3707596269 0.0000000000 H 1.0 -3.6642751733 -1.4378192719 0.0000000000 H 1.0 -4.8683947369 -0.0594946008 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3913573873 0.2209223663 0.0000000000 C 6.0 1.3913573873 -0.2209223663 0.0000000000 C 6.0 -0.4910705295 1.2875760855 0.0000000000 C 6.0 0.4910705295 -1.2875760855 0.0000000000 C 6.0 0.8739405552 1.0746532284 0.0000000000 C 6.0 -0.8739405552 -1.0746532284 0.0000000000 H 1.0 -0.8739619859 2.3002698861 0.0000000000 H 1.0 0.8739619859 -2.3002698861 0.0000000000 H 1.0 1.5423920547 1.9249374464 0.0000000000 H 1.0 -1.5423920547 -1.9249374464 0.0000000000 C 6.0 2.8584205362 -0.5094169915 0.0000000000 C 6.0 -2.8584205362 0.5094169915 0.0000000000 H 1.0 3.1029365300 -1.5660335534 0.0000000000 H 1.0 -3.1029365300 1.5660335534 0.0000000000 C 6.0 3.8332544645 0.3707596269 0.0000000000 C 6.0 -3.8332544645 -0.3707596269 0.0000000000 H 1.0 3.6642751733 1.4378192719 0.0000000000 H 1.0 -3.6642751733 -1.4378192719 0.0000000000 H 1.0 4.8683947369 0.0594946008 0.0000000000 H 1.0 -4.8683947369 -0.0594946008 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8175749 * 1.3958032 * 2.4122816 * 2 C 2.8175749 * 0.0000000 2.4122816 * 1.3958032 * 3 C 1.3958032 * 2.4122816 * 0.0000000 2.7560859 * 4 C 2.4122816 * 1.3958032 * 2.7560859 * 0.0000000 5 C 2.4208327 * 1.3950757 * 1.3815178 * 2.3930560 * 6 C 1.3950757 * 2.4208327 * 2.3930560 * 1.3815178 * 7 H 2.1427515 * 3.3894074 1.0826609 * 3.8387436 8 H 3.3894074 2.1427515 * 3.8387436 1.0826609 * 9 H 3.3927206 2.1511685 * 2.1310091 * 3.3801657 10 H 2.1511685 * 3.3927206 3.3801657 2.1310091 * 11 C 4.3120770 1.4951600 * 3.8010886 2.4919626 * 12 C 1.4951600 * 4.3120770 2.4919626 * 3.8010886 13 H 4.8365162 2.1768848 * 4.5891148 2.6266676 * 14 H 2.1768848 * 4.8365162 2.6266676 * 4.5891148 15 C 5.2267600 2.5125582 * 4.4204456 3.7309879 16 C 2.5125582 * 5.2267600 3.7309879 4.4204456 17 H 5.2000249 2.8138193 * 4.1580610 4.1829425 18 H 2.8138193 * 5.2000249 4.1829425 4.1580610 19 H 6.2618332 3.4883266 5.4983681 4.5799090 20 H 3.4883266 6.2618332 4.5799090 5.4983681 C C H H 1 C 2.4208327 * 1.3950757 * 2.1427515 * 3.3894074 2 C 1.3950757 * 2.4208327 * 3.3894074 2.1427515 * 3 C 1.3815178 * 2.3930560 * 1.0826609 * 3.8387436 4 C 2.3930560 * 1.3815178 * 3.8387436 1.0826609 * 5 C 0.0000000 2.7703080 * 2.1347832 * 3.3749231 6 C 2.7703080 * 0.0000000 3.3749231 2.1347832 * 7 H 2.1347832 * 3.3749231 0.0000000 4.9214027 8 H 3.3749231 2.1347832 * 4.9214027 0.0000000 9 H 1.0815779 * 3.8517798 2.4453305 * 4.2777536 10 H 3.8517798 1.0815779 * 4.2777536 2.4453305 * 11 C 2.5391808 * 3.7749187 4.6717256 2.6730563 * 12 C 3.7749187 2.5391808 * 2.6730563 * 4.6717256 13 H 3.4556692 4.0071194 5.5465326 2.3467915 * 14 H 4.0071194 3.4556692 2.3467915 * 5.5465326 15 C 3.0418752 4.9241145 5.0873271 3.9864534 16 C 4.9241145 3.0418752 3.9864534 5.0873271 17 H 2.8138687 * 5.1872845 4.6194607 4.6646713 18 H 5.1872845 2.8138687 * 4.6646713 4.6194607 19 H 4.1214332 5.8532646 6.1640680 4.6393945 20 H 5.8532646 4.1214332 4.6393945 6.1640680 H H C C 1 C 3.3927206 2.1511685 * 4.3120770 1.4951600 * 2 C 2.1511685 * 3.3927206 1.4951600 * 4.3120770 3 C 2.1310091 * 3.3801657 3.8010886 2.4919626 * 4 C 3.3801657 2.1310091 * 2.4919626 * 3.8010886 5 C 1.0815779 * 3.8517798 2.5391808 * 3.7749187 6 C 3.8517798 1.0815779 * 3.7749187 2.5391808 * 7 H 2.4453305 * 4.2777536 4.6717256 2.6730563 * 8 H 4.2777536 2.4453305 * 2.6730563 * 4.6717256 9 H 0.0000000 4.9332981 2.7673114 * 4.6228616 10 H 4.9332981 0.0000000 4.6228616 2.7673114 * 11 C 2.7673114 * 4.6228616 0.0000000 5.8069178 12 C 4.6228616 2.7673114 * 5.8069178 0.0000000 13 H 3.8238956 4.6591726 1.0845398 * 6.3123112 14 H 4.6591726 3.8238956 6.3123112 1.0845398 * 15 C 2.7683062 * 5.8453230 1.3133971 * 6.6931114 16 C 5.8453230 2.7683062 * 6.6931114 1.3133971 * 17 H 2.1770788 * 6.1981865 2.1073991 * 6.5884361 18 H 6.1981865 2.1770788 * 6.5884361 2.1073991 * 19 H 3.8134198 6.7108984 2.0889367 * 7.7399034 20 H 6.7108984 3.8134198 7.7399034 2.0889367 * H H C C 1 C 4.8365162 2.1768848 * 5.2267600 2.5125582 * 2 C 2.1768848 * 4.8365162 2.5125582 * 5.2267600 3 C 4.5891148 2.6266676 * 4.4204456 3.7309879 4 C 2.6266676 * 4.5891148 3.7309879 4.4204456 5 C 3.4556692 4.0071194 3.0418752 4.9241145 6 C 4.0071194 3.4556692 4.9241145 3.0418752 7 H 5.5465326 2.3467915 * 5.0873271 3.9864534 8 H 2.3467915 * 5.5465326 3.9864534 5.0873271 9 H 3.8238956 4.6591726 2.7683062 * 5.8453230 10 H 4.6591726 3.8238956 5.8453230 2.7683062 * 11 C 1.0845398 * 6.3123112 1.3133971 * 6.6931114 12 C 6.3123112 1.0845398 * 6.6931114 1.3133971 * 13 H 0.0000000 6.9514534 2.0699111 * 7.0384249 14 H 6.9514534 0.0000000 7.0384249 2.0699111 * 15 C 2.0699111 * 7.0384249 0.0000000 7.7022860 16 C 7.0384249 2.0699111 * 7.7022860 0.0000000 17 H 3.0558522 6.7684262 1.0803566 * 7.7125812 18 H 6.7684262 3.0558522 7.7125812 1.0803566 * 19 H 2.3998301 * 8.1124461 1.0809261 * 8.7122797 20 H 8.1124461 2.3998301 * 8.7122797 1.0809261 * H H H H 1 C 5.2000249 2.8138193 * 6.2618332 3.4883266 2 C 2.8138193 * 5.2000249 3.4883266 6.2618332 3 C 4.1580610 4.1829425 5.4983681 4.5799090 4 C 4.1829425 4.1580610 4.5799090 5.4983681 5 C 2.8138687 * 5.1872845 4.1214332 5.8532646 6 C 5.1872845 2.8138687 * 5.8532646 4.1214332 7 H 4.6194607 4.6646713 6.1640680 4.6393945 8 H 4.6646713 4.6194607 4.6393945 6.1640680 9 H 2.1770788 * 6.1981865 3.8134198 6.7108984 10 H 6.1981865 2.1770788 * 6.7108984 3.8134198 11 C 2.1073991 * 6.5884361 2.0889367 * 7.7399034 12 C 6.5884361 2.1073991 * 7.7399034 2.0889367 * 13 H 3.0558522 6.7684262 2.3998301 * 8.1124461 14 H 6.7684262 3.0558522 8.1124461 2.3998301 * 15 C 1.0803566 * 7.7125812 1.0809261 * 8.7122797 16 C 7.7125812 1.0803566 * 8.7122797 1.0809261 * 17 H 0.0000000 7.8725439 1.8302139 * 8.6630482 18 H 7.8725439 0.0000000 8.6630482 1.8302139 * 19 H 1.8302139 * 8.6630482 0.0000000 9.7375165 20 H 8.6630482 1.8302139 * 9.7375165 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000376 0.000994 -0.000158 0.000000 7 C 2 S 0.000376 0.024693 0.039413 -0.006258 0.000000 8 C 2 X -0.000994 -0.039413 -0.058261 0.010756 0.000000 9 C 2 Y 0.000158 0.006258 0.010756 0.007775 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009483 11 C 3 S 0.000001 0.037890 0.040517 0.048005 0.000000 12 C 3 S 0.037890 0.366748 0.251168 0.297583 0.000000 13 C 3 X -0.040517 -0.251168 -0.011130 -0.267507 0.000000 14 C 3 Y -0.048005 -0.297583 -0.267507 -0.102287 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214653 16 C 4 S 0.000000 0.001869 0.003353 -0.002687 0.000000 17 C 4 S 0.001869 0.061788 0.070862 -0.056786 0.000000 18 C 4 X -0.003353 -0.070862 -0.063858 0.071929 0.000000 19 C 4 Y 0.002687 0.056786 0.071929 -0.031740 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025900 21 C 5 S 0.000000 0.001812 0.003910 0.001474 0.000000 22 C 5 S 0.001812 0.060676 0.083623 0.031515 0.000000 23 C 5 X -0.003910 -0.083623 -0.101823 -0.047941 0.000000 24 C 5 Y -0.001474 -0.031515 -0.047941 0.007315 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025383 26 C 6 S 0.000001 0.037956 0.023339 -0.058439 0.000000 27 C 6 S 0.037956 0.367114 0.144525 -0.361882 0.000000 28 C 6 X -0.023339 -0.144525 0.140238 0.187039 0.000000 29 C 6 Y 0.058439 0.361882 0.187039 -0.253396 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214936 31 H 7 S 0.005603 0.099624 0.030938 0.124338 0.000000 32 H 8 S 0.000101 0.006837 0.007545 -0.008398 0.000000 33 H 9 S 0.000100 0.006781 0.009688 0.005627 0.000000 34 H 10 S 0.005486 0.098110 -0.008877 -0.126121 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000312 0.000674 -0.000116 0.000000 37 C 11 X 0.000000 -0.000674 -0.001377 0.000254 0.000000 38 C 11 Y 0.000000 0.000116 0.000254 0.000057 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000101 40 C 12 S 0.000000 0.029747 -0.048672 0.009571 0.000000 41 C 12 S 0.029747 0.318844 -0.346347 0.068108 0.000000 42 C 12 X 0.048672 0.346347 -0.301643 0.094478 0.000000 43 C 12 Y -0.009571 -0.068108 0.094478 0.160221 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178800 45 H 13 S 0.000000 0.000103 0.000204 -0.000081 0.000000 46 H 14 S 0.005138 0.093601 -0.095417 0.074987 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000010 0.000025 0.000001 0.000000 49 C 15 X 0.000000 -0.000025 -0.000063 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001286 -0.002989 -0.000724 0.000000 53 C 16 S 0.001286 0.049775 -0.072872 -0.017657 0.000000 54 C 16 X 0.002989 0.072872 -0.096603 -0.028346 0.000000 55 C 16 Y 0.000724 0.017657 -0.028346 0.013515 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020384 57 H 17 S 0.000000 0.000029 0.000065 0.000016 0.000000 58 H 18 S 0.000805 0.026083 -0.031338 -0.022870 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000068 0.005336 -0.008933 -0.000720 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001869 -0.003353 0.002687 0.000000 12 C 3 S 0.001869 0.061788 -0.070862 0.056786 0.000000 13 C 3 X 0.003353 0.070862 -0.063858 0.071929 0.000000 14 C 3 Y -0.002687 -0.056786 0.071929 -0.031740 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025900 16 C 4 S 0.000001 0.037890 -0.040517 -0.048005 0.000000 17 C 4 S 0.037890 0.366748 -0.251168 -0.297583 0.000000 18 C 4 X 0.040517 0.251168 -0.011130 -0.267507 0.000000 19 C 4 Y 0.048005 0.297583 -0.267507 -0.102287 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214653 21 C 5 S 0.000001 0.037956 -0.023339 0.058439 0.000000 22 C 5 S 0.037956 0.367114 -0.144525 0.361882 0.000000 23 C 5 X 0.023339 0.144525 0.140238 0.187039 0.000000 24 C 5 Y -0.058439 -0.361882 0.187039 -0.253396 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214936 26 C 6 S 0.000000 0.001812 -0.003910 -0.001474 0.000000 27 C 6 S 0.001812 0.060676 -0.083623 -0.031515 0.000000 28 C 6 X 0.003910 0.083623 -0.101823 -0.047941 0.000000 29 C 6 Y 0.001474 0.031515 -0.047941 0.007315 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025383 31 H 7 S 0.000101 0.006837 -0.007545 0.008398 0.000000 32 H 8 S 0.005603 0.099624 -0.030938 -0.124338 0.000000 33 H 9 S 0.005486 0.098110 0.008877 0.126121 0.000000 34 H 10 S 0.000100 0.006781 -0.009688 -0.005627 0.000000 35 C 11 S 0.000000 0.029747 0.048672 -0.009571 0.000000 36 C 11 S 0.029747 0.318844 0.346347 -0.068108 0.000000 37 C 11 X -0.048672 -0.346347 -0.301643 0.094478 0.000000 38 C 11 Y 0.009571 0.068108 0.094478 0.160221 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.178800 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000312 -0.000674 0.000116 0.000000 42 C 12 X 0.000000 0.000674 -0.001377 0.000254 0.000000 43 C 12 Y 0.000000 -0.000116 0.000254 0.000057 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000101 45 H 13 S 0.005138 0.093601 0.095417 -0.074987 0.000000 46 H 14 S 0.000000 0.000103 -0.000204 0.000081 0.000000 47 C 15 S 0.000000 0.001286 0.002989 0.000724 0.000000 48 C 15 S 0.001286 0.049775 0.072872 0.017657 0.000000 49 C 15 X -0.002989 -0.072872 -0.096603 -0.028346 0.000000 50 C 15 Y -0.000724 -0.017657 -0.028346 0.013515 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020384 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000010 -0.000025 -0.000001 0.000000 54 C 16 X 0.000000 0.000025 -0.000063 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000003 57 H 17 S 0.000805 0.026083 0.031338 0.022870 0.000000 58 H 18 S 0.000000 0.000029 -0.000065 -0.000016 0.000000 59 H 19 S 0.000068 0.005336 0.008933 0.000720 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000487 0.000455 -0.001192 0.000000 17 C 4 S 0.000487 0.028590 0.016242 -0.042586 0.000000 18 C 4 X -0.000455 -0.016242 0.001145 0.026139 0.000000 19 C 4 Y 0.001192 0.042586 0.026139 -0.057423 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.011114 21 C 5 S 0.000001 0.039207 0.064217 -0.010017 0.000000 22 C 5 S 0.039207 0.373961 0.389847 -0.060811 0.000000 23 C 5 X -0.064217 -0.389847 -0.315392 0.083555 0.000000 24 C 5 Y 0.010017 0.060811 0.083555 0.207233 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.220267 26 C 6 S 0.000000 0.002005 -0.000732 -0.004514 0.000000 27 C 6 S 0.002005 0.064351 -0.015058 -0.092906 0.000000 28 C 6 X 0.000732 0.015058 0.023202 -0.024047 0.000000 29 C 6 Y 0.004514 0.092906 -0.024047 -0.121265 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.027099 31 H 7 S 0.063352 0.494985 -0.166142 0.439422 0.000000 32 H 8 S 0.000015 0.002123 0.001346 -0.003539 0.000000 33 H 9 S 0.005772 0.101770 0.124550 0.039039 0.000000 34 H 10 S 0.000105 0.006996 -0.003587 -0.010961 0.000000 35 C 11 S 0.000000 0.000003 0.000009 -0.000005 0.000000 36 C 11 S 0.000003 0.001661 0.002897 -0.001554 0.000000 37 C 11 X -0.000009 -0.002897 -0.004644 0.002789 0.000000 38 C 11 Y 0.000005 0.001554 0.002789 -0.000942 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000554 40 C 12 S 0.000000 0.001390 -0.003134 -0.001030 0.000000 41 C 12 S 0.001390 0.052065 -0.074137 -0.024369 0.000000 42 C 12 X 0.003134 0.074137 -0.094499 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 97.6 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 108.9 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.64% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4805 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4805 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1552 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1552 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1552 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1304 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4307 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4307 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4899 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4899 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4899 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3390 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1587 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1587 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1602 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1602 SCHWARZ INEQUALITY TEST SKIPPED 21666 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352951 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 98.8 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 1.22 , TOTAL = 110.1 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.75% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.3575517372 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777934785 -379.777934785 0.000600846 0.000313161 2 1 0 -379.777937341 -0.000002556 0.000298199 0.000095179 3 2 0 -379.777937570 -0.000000228 0.000063932 0.000023618 4 3 0 -379.777937583 -0.000000013 0.000010199 0.000005750 5 4 0 -379.777937583 0.000000000 0.000004464 0.000001430 6 5 0 -379.777937583 0.000000000 0.000001567 0.000000315 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779375833 AFTER 6 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0407 -11.0407 -11.0322 -11.0322 -11.0291 BU AG BU AG BU 1 C 1 S 0.701350 0.701439 -0.009970 0.010390 0.005289 2 C 1 S 0.025735 0.025661 0.003804 -0.003749 0.003289 3 C 1 X 0.000855 0.000624 -0.002950 0.002938 0.000427 4 C 1 Y -0.000031 0.000015 0.000436 -0.000433 -0.003496 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 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0.000021 0.000450 24 C 5 Y -0.002948 0.002990 0.000015 0.000065 -0.000848 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.009455 0.006890 0.002181 -0.004531 -0.656563 27 C 6 S -0.004871 -0.004697 -0.000040 -0.000069 -0.022481 28 C 6 X 0.001130 0.001148 -0.000007 -0.000021 0.000450 29 C 6 Y -0.002948 -0.002990 0.000015 -0.000065 -0.000848 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000054 -0.000045 0.000000 0.000004 -0.001559 32 H 8 S -0.000054 -0.000045 0.000000 0.000004 0.001559 33 H 9 S -0.000047 -0.000048 -0.000101 -0.000099 -0.004460 34 H 10 S 0.000047 -0.000048 0.000101 -0.000099 0.004460 35 C 11 S 0.009205 -0.009599 0.701144 0.701115 0.001134 36 C 11 S 0.004532 -0.004608 0.025416 0.025404 0.000187 37 C 11 X -0.002887 0.002932 0.000825 0.000833 -0.000091 38 C 11 Y 0.000624 -0.000633 0.000565 0.000563 -0.000037 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.009205 -0.009599 -0.701144 0.701115 -0.001134 41 C 12 S -0.004532 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...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.61 , TOTAL = 99.4 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.99 , TOTAL = 111.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 61.70%, TOTAL = 89.50% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.6196605389 TWO ELECTRON ENERGY = 580.4841712183 NUCLEAR REPULSION ENERGY = 452.3575517372 ------------------ TOTAL ENERGY = -379.7779375833 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.4841712183 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.4272545395 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.3575517372 ------------------ TOTAL POTENTIAL ENERGY = -756.5855315839 TOTAL KINETIC ENERGY = 376.8075940006 VIRIAL RATIO (V/T) = 2.0078829186 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6513205888 BARE H ENERGY= -1412.6196605389 ELECTRONIC ENERGY = -832.1354905638 KINETIC ENERGY= 376.8075940006 N-N REPULSION= 452.3575517372 TOTAL ENERGY= -379.7779388266 SIGMA PART(1+2)= -749.3926795316 (K,V1,2)= 364.3154596189 -1614.8700282612 501.1618891106 PI PART(1+2)= -82.7428110322 (K,V1,2)= 12.4921343817 -174.5572262783 79.3222808644 SIGMA SKELETON, ERROR= -297.0351277944 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001144 1.001347 -0.000243 -0.000222 -0.000456 2 1.001144 1.001347 -0.000243 -0.000222 -0.000456 3 -0.000456 -0.000564 0.000017 0.000051 0.123871 4 -0.000456 -0.000564 0.000017 0.000051 0.123871 5 -0.000443 -0.000545 0.000010 0.000041 0.877084 6 -0.000443 -0.000545 0.000010 0.000041 0.877084 7 0.000001 0.000000 0.000000 0.000000 -0.000069 8 0.000001 0.000000 0.000000 0.000000 -0.000069 9 0.000000 0.000000 0.000000 0.000000 -0.000435 10 0.000000 0.000000 0.000000 0.000000 -0.000435 11 -0.000249 -0.000239 1.000404 1.000317 0.000003 12 -0.000249 -0.000239 1.000404 1.000317 0.000003 13 0.000001 0.000001 -0.000493 -0.000493 0.000000 14 0.000001 0.000001 -0.000493 -0.000493 0.000000 15 0.000001 0.000001 0.000307 0.000308 0.000002 16 0.000001 0.000001 0.000307 0.000308 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000602 -0.000434 -0.000505 0.000001 0.000001 2 -0.000602 -0.000434 -0.000505 0.000001 0.000001 3 0.065752 0.877039 0.935243 0.000000 0.000000 4 0.065752 0.877039 0.935243 0.000000 0.000000 5 0.935295 0.123828 0.065703 0.000003 0.000003 6 0.935295 0.123828 0.065703 0.000003 0.000003 7 -0.000044 -0.000413 -0.000449 0.000000 0.000000 8 -0.000044 -0.000413 -0.000449 0.000000 0.000000 9 -0.000474 -0.000049 -0.000021 0.000000 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0.007081 0.001372 0.052181 0.016383 10 0.017286 0.007081 0.001372 0.052181 0.016383 11 0.068668 0.327626 0.362439 0.005016 0.151519 12 0.068668 0.327626 0.362439 0.005016 0.151519 13 0.005476 0.034386 0.039771 0.000741 0.008055 14 0.005476 0.034386 0.039771 0.000741 0.008055 15 0.019799 0.198918 0.359732 0.003848 0.253174 16 0.019799 0.198918 0.359732 0.003848 0.253174 17 0.001757 0.019165 0.037578 0.001199 0.031715 18 0.001757 0.019165 0.037578 0.001199 0.031715 19 0.000943 0.015831 0.039034 0.000371 0.044351 20 0.000943 0.015831 0.039034 0.000371 0.044351 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200583 0.232231 0.085674 0.123789 0.092151 2 0.200583 0.232231 0.085674 0.123789 0.092151 3 0.136585 0.272315 0.040589 0.165658 0.143563 4 0.136585 0.272315 0.040589 0.165658 0.143563 5 0.160893 0.230859 0.043588 0.221354 0.099123 6 0.160893 0.230859 0.043588 0.221354 0.099123 7 0.002328 0.127792 0.008114 0.040913 0.066655 8 0.002328 0.127792 0.008114 0.040913 0.066655 9 0.057525 0.029116 0.011217 0.112612 0.033756 10 0.057525 0.029116 0.011217 0.112612 0.033756 11 0.171574 0.039318 0.255316 0.086999 0.193409 12 0.171574 0.039318 0.255316 0.086999 0.193409 13 0.032905 0.004147 0.125405 0.053795 0.077702 14 0.032905 0.004147 0.125405 0.053795 0.077702 15 0.144331 0.040687 0.245558 0.114751 0.176837 16 0.144331 0.040687 0.245558 0.114751 0.176837 17 0.049435 0.002461 0.114878 0.040469 0.115216 18 0.049435 0.002461 0.114878 0.040469 0.115216 19 0.043841 0.021075 0.069662 0.039660 0.001587 20 0.043841 0.021075 0.069662 0.039660 0.001587 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126315 0.106269 0.211970 0.007455 0.035705 2 0.126315 0.106269 0.211970 0.007455 0.035705 3 0.126693 0.216400 0.043152 0.026880 0.347793 4 0.126693 0.216400 0.043152 0.026880 0.347793 5 0.096659 0.186436 0.209817 0.064874 0.253938 6 0.096659 0.186436 0.209817 0.064874 0.253938 7 0.028062 0.162028 0.004608 0.000025 0.184586 8 0.028062 0.162028 0.004608 0.000025 0.184586 9 0.009492 0.164120 0.059374 0.036205 0.134670 10 0.009492 0.164120 0.059374 0.036205 0.134670 11 0.204777 0.055328 0.100429 0.222590 0.013138 12 0.204777 0.055328 0.100429 0.222590 0.013138 13 0.081585 0.002035 0.000289 0.071008 0.000350 14 0.081585 0.002035 0.000289 0.071008 0.000350 15 0.196632 0.072611 0.207046 0.361713 0.019570 16 0.196632 0.072611 0.207046 0.361713 0.019570 17 0.014612 0.009139 0.137844 0.000581 0.009373 18 0.014612 0.009139 0.137844 0.000581 0.009373 19 0.115173 0.025634 0.025470 0.208669 0.000876 20 0.115173 0.025634 0.025470 0.208669 0.000876 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.160357 0.027176 0.333749 0.179432 0.241169 2 0.160357 0.027176 0.333749 0.179432 0.241169 3 0.167267 0.099740 0.279229 0.015508 0.233894 4 0.167267 0.099740 0.279229 0.015508 0.233894 5 0.117488 0.066760 0.277985 0.047408 0.173267 6 0.117488 0.066760 0.277985 0.047408 0.173267 7 0.000241 0.062457 0.000000 0.004547 0.048782 8 0.000241 0.062457 0.000000 0.004547 0.048782 9 0.005137 0.000010 0.000000 0.005569 0.183643 10 0.005137 0.000010 0.000000 0.005569 0.183643 11 0.209672 0.143473 0.081109 0.205490 0.067410 12 0.209672 0.143473 0.081109 0.205490 0.067410 13 0.064675 0.103028 0.000000 0.152394 0.001050 14 0.064675 0.103028 0.000000 0.152394 0.001050 15 0.203076 0.257992 0.027928 0.159132 0.037431 16 0.203076 0.257992 0.027928 0.159132 0.037431 17 0.012157 0.186322 0.000000 0.119280 0.000069 18 0.012157 0.186322 0.000000 0.119280 0.000069 19 0.059930 0.053042 0.000000 0.111240 0.013286 20 0.059930 0.053042 0.000000 0.111240 0.013286 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202152 0.268556 0.002784 0.000014 0.386165 2 0.202152 0.268556 0.002784 0.000014 0.386165 3 0.118525 0.040461 0.063522 0.497702 0.122024 4 0.118525 0.040461 0.063522 0.497702 0.122024 5 0.185862 0.038898 0.063279 0.502270 0.119643 6 0.185862 0.038898 0.063279 0.502270 0.119643 7 0.103905 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.614322 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617599 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006892 0.138186 0.007652 0.253496 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006923 0.140855 0.236644 0.023852 56 57 58 59 60 56 C 16 Z 0.820483 57 H 17 S 0.000000 0.597363 58 H 18 S 0.000000 0.000000 0.597363 59 H 19 S 0.000000 -0.024429 0.000000 0.595550 60 H 20 S 0.000000 0.000000 -0.024429 0.000000 0.595550 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98631 2 C 1 S 1.12276 1.02499 3 C 1 X 0.93663 0.98189 4 C 1 Y 0.95389 1.00635 5 C 1 Z 0.99127 0.99038 6 C 2 S 1.99268 1.98631 7 C 2 S 1.12276 1.02499 8 C 2 X 0.93663 0.98189 9 C 2 Y 0.95389 1.00635 10 C 2 Z 0.99127 0.99038 11 C 3 S 1.99278 1.98679 12 C 3 S 1.13311 1.02137 13 C 3 X 0.95949 1.01272 14 C 3 Y 0.97417 1.00961 15 C 3 Z 1.00294 1.00324 16 C 4 S 1.99278 1.98679 17 C 4 S 1.13311 1.02137 18 C 4 X 0.95949 1.01272 19 C 4 Y 0.97417 1.00961 20 C 4 Z 1.00294 1.00324 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13126 1.01926 23 C 5 X 0.96768 1.01453 24 C 5 Y 0.96993 1.01138 25 C 5 Z 1.00208 1.00245 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13126 1.01926 28 C 6 X 0.96768 1.01453 29 C 6 Y 0.96993 1.01138 30 C 6 Z 1.00208 1.00245 31 H 7 S 0.93878 0.97051 32 H 8 S 0.93878 0.97051 33 H 9 S 0.93644 0.96813 34 H 10 S 0.93644 0.96813 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13868 1.02591 37 C 11 X 0.94445 0.99470 38 C 11 Y 0.98758 1.02285 39 C 11 Z 0.99340 0.99283 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13868 1.02591 42 C 12 X 0.94445 0.99470 43 C 12 Y 0.98758 1.02285 44 C 12 Z 0.99340 0.99283 45 H 13 S 0.93933 0.97114 46 H 14 S 0.93933 0.97114 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14790 1.02050 49 C 15 X 0.98976 1.02939 50 C 15 Y 0.99093 1.02751 51 C 15 Z 1.01032 1.01109 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14790 1.02050 54 C 16 X 0.98976 1.02939 55 C 16 Y 0.99093 1.02751 56 C 16 Z 1.01032 1.01109 57 H 17 S 0.93767 0.96721 58 H 18 S 0.93767 0.96721 59 H 19 S 0.93553 0.96618 60 H 20 S 0.93553 0.96618 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7592437 2 -0.0106738 4.7592437 3 0.5033777 -0.0296970 4.7807814 4 -0.0296970 0.5033777 -0.0121784 4.7807814 5 -0.0293119 0.5021543 0.5157269 -0.0331515 4.7768766 6 0.5021543 -0.0293119 -0.0331515 0.5157269 -0.0114215 7 -0.0264349 0.0014196 0.3949073 0.0000416 -0.0262374 8 0.0014196 -0.0264349 0.0000416 0.3949073 0.0014327 9 0.0014125 -0.0254479 -0.0263409 0.0014339 0.3950026 10 -0.0254479 0.0014125 0.0014339 -0.0263409 0.0000327 11 0.0000162 0.4047282 0.0008048 -0.0298464 -0.0249062 12 0.4047282 0.0000162 -0.0298464 0.0008048 0.0008754 13 -0.0000008 -0.0265037 -0.0000182 -0.0040715 0.0010927 14 -0.0265037 -0.0000008 -0.0040715 -0.0000182 0.0000245 15 0.0000001 -0.0248008 0.0000140 0.0007206 -0.0037860 16 -0.0248008 0.0000001 0.0007206 0.0000140 -0.0000077 17 -0.0000003 -0.0036142 -0.0000082 0.0000139 -0.0007107 18 -0.0036142 -0.0000003 0.0000139 -0.0000082 -0.0000005 19 0.0000000 0.0013659 0.0000001 -0.0000168 0.0000148 20 0.0013659 0.0000000 -0.0000168 0.0000001 0.0000001 6 7 8 9 10 6 4.7768766 7 0.0014327 0.6015335 8 -0.0262374 0.0000020 0.6015335 9 0.0000327 -0.0041134 -0.0000362 0.5989271 10 0.3950026 -0.0000362 -0.0041134 0.0000021 0.5989271 11 0.0008754 -0.0000152 -0.0042740 -0.0031917 -0.0000161 12 -0.0249062 -0.0042740 -0.0000152 -0.0000161 -0.0031917 13 0.0000245 0.0000004 0.0005179 0.0000211 -0.0000014 14 0.0010927 0.0005179 0.0000004 -0.0000014 0.0000211 15 -0.0000077 0.0000001 0.0000382 -0.0008111 0.0000001 16 -0.0037860 0.0000382 0.0000001 0.0000001 -0.0008111 17 -0.0000005 0.0000023 0.0000008 -0.0004251 0.0000000 18 -0.0007107 0.0000008 0.0000023 0.0000000 -0.0004251 19 0.0000001 0.0000000 -0.0000025 -0.0000110 0.0000000 20 0.0000148 -0.0000025 0.0000000 0.0000000 -0.0000110 11 12 13 14 15 11 4.7671615 12 0.0000001 4.7671615 13 0.3930229 0.0000000 0.6081232 14 0.0000000 0.3930229 0.0000000 0.6081232 15 0.6034781 0.0000000 -0.0293920 0.0000000 4.7995002 16 0.0000000 0.6034781 0.0000000 -0.0293920 0.0000000 17 -0.0251099 0.0000000 0.0021505 0.0000000 0.3924412 18 0.0000000 -0.0251099 0.0000000 0.0021505 0.0000000 19 -0.0257278 0.0000000 -0.0056401 0.0000000 0.3944280 20 0.0000000 -0.0257278 0.0000000 -0.0056401 0.0000000 16 17 18 19 20 16 4.7995002 17 0.0000000 0.5973627 18 0.3924412 0.0000000 0.5973627 19 0.0000000 -0.0244291 0.0000000 0.5955502 20 0.3944280 0.0000000 -0.0244291 0.0000000 0.5955502 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997233 5.989926 1 C 5.997233 0.002767 5.989926 0.010074 2 C 5.997233 5.989926 2 C 5.997233 0.002767 5.989926 0.010074 3 C 6.062493 6.033720 3 C 6.062493 -0.062493 6.033720 -0.033720 4 C 6.062493 6.033720 4 C 6.062493 -0.062493 6.033720 -0.033720 5 C 6.063700 6.034371 5 C 6.063700 -0.063700 6.034371 -0.034371 6 C 6.063700 6.034371 6 C 6.063700 -0.063700 6.034371 -0.034371 7 H 0.938783 0.970508 7 H 0.938783 0.061217 0.970508 0.029492 8 H 0.938783 0.970508 8 H 0.938783 0.061217 0.970508 0.029492 9 H 0.936437 0.968132 9 H 0.936437 0.063563 0.968132 0.031868 10 H 0.936437 0.968132 10 H 0.936437 0.063563 0.968132 0.031868 11 C 6.057000 6.023175 11 C 6.057000 -0.057000 6.023175 -0.023175 12 C 6.057000 6.023175 12 C 6.057000 -0.057000 6.023175 -0.023175 13 H 0.939325 0.971144 13 H 0.939325 0.060675 0.971144 0.028856 14 H 0.939325 0.971144 14 H 0.939325 0.060675 0.971144 0.028856 15 C 6.131823 6.075639 15 C 6.131823 -0.131823 6.075639 -0.075639 16 C 6.131823 6.075639 16 C 6.131823 -0.131823 6.075639 -0.075639 17 H 0.937674 0.967205 17 H 0.937674 0.062326 0.967205 0.032795 18 H 0.937674 0.967205 18 H 0.937674 0.062326 0.967205 0.032795 19 H 0.935532 0.966180 19 H 0.935532 0.064468 0.966180 0.033820 20 H 0.935532 0.966180 20 H 0.935532 0.064468 0.966180 0.033820 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.818 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.495 1.035 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.495 1.035 3 4 2.756 0.105 3 5 1.382 1.457 3 7 1.083 0.970 4 6 1.382 1.457 4 8 1.083 0.970 5 6 2.770 0.106 5 9 1.082 0.969 6 10 1.082 0.969 11 13 1.085 0.968 11 15 1.313 1.943 12 14 1.085 0.968 12 16 1.313 1.943 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 99.5 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 111.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.51% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 99.5 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 111.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 89.51% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 100.1 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 111.7 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.57% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22514 BLOCKS, COMPUTED 31796 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.63 , TOTAL = 102.7 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 2.83 , TOTAL = 114.6 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 93.07%, TOTAL = 89.65% NSERCH= 18 ENERGY= -379.7779376 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005181 -0.0000387 0.0000000 2 C 6.0 -0.0005181 0.0000387 0.0000000 3 C 6.0 0.0001472 -0.0001151 0.0000000 4 C 6.0 -0.0001472 0.0001151 0.0000000 5 C 6.0 0.0000543 0.0003090 0.0000000 6 C 6.0 -0.0000543 -0.0003090 0.0000000 7 H 1.0 -0.0002949 -0.0000071 0.0000000 8 H 1.0 0.0002949 0.0000071 0.0000000 9 H 1.0 0.0003726 0.0001136 0.0000000 10 H 1.0 -0.0003726 -0.0001136 0.0000000 11 C 6.0 -0.0003187 0.0002675 0.0000000 12 C 6.0 0.0003187 -0.0002675 0.0000000 13 H 1.0 -0.0001564 -0.0002079 0.0000000 14 H 1.0 0.0001564 0.0002079 0.0000000 15 C 6.0 -0.0001851 0.0002449 0.0000000 16 C 6.0 0.0001851 -0.0002449 0.0000000 17 H 1.0 -0.0002425 -0.0000004 0.0000000 18 H 1.0 0.0002425 0.0000004 0.0000000 19 H 1.0 -0.0002671 -0.0002554 0.0000000 20 H 1.0 0.0002671 0.0002554 0.0000000 MAXIMUM GRADIENT = 0.0005181 RMS GRADIENT = 0.0001977 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000316103 PREDICTED ENERGY CHANGE WAS -0.0000276197 RATIO= 1.144 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005838 RADIUS OF STEP TAKEN= 0.00584 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 19 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3921349206 -0.2212045882 0.0000000000 C 6.0 0.4914230967 -1.2874919233 0.0000000000 C 6.0 -0.8735655667 -1.0739902229 0.0000000000 H 1.0 0.8731871969 -2.3003313613 0.0000000000 H 1.0 -1.5414208482 -1.9247259400 0.0000000000 C 6.0 -2.8589822759 0.5096082965 0.0000000000 H 1.0 -3.1029283885 1.5658877576 0.0000000000 C 6.0 -3.8337696941 -0.3705684777 0.0000000000 H 1.0 -3.6650087630 -1.4376901468 0.0000000000 H 1.0 -4.8689331047 -0.0600080029 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3921349206 0.2212045882 0.0000000000 C 6.0 1.3921349206 -0.2212045882 0.0000000000 C 6.0 -0.4914230967 1.2874919233 0.0000000000 C 6.0 0.4914230967 -1.2874919233 0.0000000000 C 6.0 0.8735655667 1.0739902229 0.0000000000 C 6.0 -0.8735655667 -1.0739902229 0.0000000000 H 1.0 -0.8731871969 2.3003313613 0.0000000000 H 1.0 0.8731871969 -2.3003313613 0.0000000000 H 1.0 1.5414208482 1.9247259400 0.0000000000 H 1.0 -1.5414208482 -1.9247259400 0.0000000000 C 6.0 2.8589822759 -0.5096082965 0.0000000000 C 6.0 -2.8589822759 0.5096082965 0.0000000000 H 1.0 3.1029283885 -1.5658877576 0.0000000000 H 1.0 -3.1029283885 1.5658877576 0.0000000000 C 6.0 3.8337696941 0.3705684777 0.0000000000 C 6.0 -3.8337696941 -0.3705684777 0.0000000000 H 1.0 3.6650087630 1.4376901468 0.0000000000 H 1.0 -3.6650087630 -1.4376901468 0.0000000000 H 1.0 4.8689331047 0.0600080029 0.0000000000 H 1.0 -4.8689331047 -0.0600080029 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8191993 * 1.3957974 * 2.4132874 * 2 C 2.8191993 * 0.0000000 2.4132874 * 1.3957974 * 3 C 1.3957974 * 2.4132874 * 0.0000000 2.7561800 * 4 C 2.4132874 * 1.3957974 * 2.7561800 * 0.0000000 5 C 2.4208763 * 1.3951501 * 1.3815850 * 2.3922021 * 6 C 1.3951501 * 2.4208763 * 2.3922021 * 1.3815850 * 7 H 2.1429127 * 3.3896649 1.0823990 * 3.8385723 8 H 3.3896649 2.1429127 * 3.8385723 1.0823990 * 9 H 3.3923052 2.1511169 * 2.1303806 * 3.3794732 10 H 2.1511169 * 3.3923052 3.3794732 2.1303806 * 11 C 4.3134771 1.4949307 * 3.8019449 2.4920753 * 12 C 1.4949307 * 4.3134771 2.4920753 * 3.8019449 13 H 4.8372816 2.1760026 * 4.5892416 2.6263024 * 14 H 2.1760026 * 4.8372816 2.6263024 * 4.5892416 15 C 5.2280387 2.5123248 * 4.4213167 3.7310113 16 C 2.5123248 * 5.2280387 3.7310113 4.4213167 17 H 5.2013978 2.8138741 * 4.1591448 4.1830926 18 H 2.8138741 * 5.2013978 4.1830926 4.1591448 19 H 6.2631428 3.4881523 5.4991031 4.5802129 20 H 3.4881523 6.2631428 4.5802129 5.4991031 C C H H 1 C 2.4208763 * 1.3951501 * 2.1429127 * 3.3896649 2 C 1.3951501 * 2.4208763 * 3.3896649 2.1429127 * 3 C 1.3815850 * 2.3922021 * 1.0823990 * 3.8385723 4 C 2.3922021 * 1.3815850 * 3.8385723 1.0823990 * 5 C 0.0000000 2.7688061 * 2.1342581 * 3.3743216 6 C 2.7688061 * 0.0000000 3.3743216 2.1342581 * 7 H 2.1342581 * 3.3743216 0.0000000 4.9209675 8 H 3.3743216 2.1342581 * 4.9209675 0.0000000 9 H 1.0815646 * 3.8502543 2.4436472 * 4.2775747 10 H 3.8502543 1.0815646 * 4.2775747 2.4436472 * 11 C 2.5396188 * 3.7749755 4.6717074 2.6739617 * 12 C 3.7749755 2.5396188 * 2.6739617 * 4.6717074 13 H 3.4552879 4.0068026 5.5459125 2.3475845 * 14 H 4.0068026 3.4552879 2.3475845 * 5.5459125 15 C 3.0426322 4.9239979 5.0871827 3.9873242 16 C 4.9239979 3.0426322 3.9873242 5.0871827 17 H 2.8150369 * 5.1872146 4.6194559 4.6655195 18 H 5.1872146 2.8150369 * 4.6655195 4.6194559 19 H 4.1220288 5.8533958 6.1636835 4.6408175 20 H 5.8533958 4.1220288 4.6408175 6.1636835 H H C C 1 C 3.3923052 2.1511169 * 4.3134771 1.4949307 * 2 C 2.1511169 * 3.3923052 1.4949307 * 4.3134771 3 C 2.1303806 * 3.3794732 3.8019449 2.4920753 * 4 C 3.3794732 2.1303806 * 2.4920753 * 3.8019449 5 C 1.0815646 * 3.8502543 2.5396188 * 3.7749755 6 C 3.8502543 1.0815646 * 3.7749755 2.5396188 * 7 H 2.4436472 * 4.2775747 4.6717074 2.6739617 * 8 H 4.2775747 2.4436472 * 2.6739617 * 4.6717074 9 H 0.0000000 4.9317535 2.7680230 * 4.6223485 10 H 4.9317535 0.0000000 4.6223485 2.7680230 * 11 C 2.7680230 * 4.6223485 0.0000000 5.8080910 12 C 4.6223485 2.7680230 * 5.8080910 0.0000000 13 H 3.8239626 4.6581911 1.0840830 * 6.3128490 14 H 4.6581911 3.8239626 6.3128490 1.0840830 * 15 C 2.7695250 * 5.8447455 1.3133627 * 6.6941961 16 C 5.8447455 2.7695250 * 6.6941961 1.3133627 * 17 H 2.1787220 * 6.1978021 2.1075222 * 6.5896734 18 H 6.1978021 2.1787220 * 6.5896734 2.1075222 * 19 H 3.8143821 6.7105742 2.0891063 * 7.7409829 20 H 6.7105742 3.8143821 7.7409829 2.0891063 * H H C C 1 C 4.8372816 2.1760026 * 5.2280387 2.5123248 * 2 C 2.1760026 * 4.8372816 2.5123248 * 5.2280387 3 C 4.5892416 2.6263024 * 4.4213167 3.7310113 4 C 2.6263024 * 4.5892416 3.7310113 4.4213167 5 C 3.4552879 4.0068026 3.0426322 4.9239979 6 C 4.0068026 3.4552879 4.9239979 3.0426322 7 H 5.5459125 2.3475845 * 5.0871827 3.9873242 8 H 2.3475845 * 5.5459125 3.9873242 5.0871827 9 H 3.8239626 4.6581911 2.7695250 * 5.8447455 10 H 4.6581911 3.8239626 5.8447455 2.7695250 * 11 C 1.0840830 * 6.3128490 1.3133627 * 6.6941961 12 C 6.3128490 1.0840830 * 6.6941961 1.3133627 * 13 H 0.0000000 6.9513075 2.0697806 * 7.0389323 14 H 6.9513075 0.0000000 7.0389323 2.0697806 * 15 C 2.0697806 * 7.0389323 0.0000000 7.7032749 16 C 7.0389323 2.0697806 * 7.7032749 0.0000000 17 H 3.0557183 6.7691512 1.0803837 * 7.7137201 18 H 6.7691512 3.0557183 7.7137201 1.0803837 * 19 H 2.4004811 * 8.1128447 1.0807456 * 8.7133479 20 H 8.1128447 2.4004811 * 8.7133479 1.0807456 * H H H H 1 C 5.2013978 2.8138741 * 6.2631428 3.4881523 2 C 2.8138741 * 5.2013978 3.4881523 6.2631428 3 C 4.1591448 4.1830926 5.4991031 4.5802129 4 C 4.1830926 4.1591448 4.5802129 5.4991031 5 C 2.8150369 * 5.1872146 4.1220288 5.8533958 6 C 5.1872146 2.8150369 * 5.8533958 4.1220288 7 H 4.6194559 4.6655195 6.1636835 4.6408175 8 H 4.6655195 4.6194559 4.6408175 6.1636835 9 H 2.1787220 * 6.1978021 3.8143821 6.7105742 10 H 6.1978021 2.1787220 * 6.7105742 3.8143821 11 C 2.1075222 * 6.5896734 2.0891063 * 7.7409829 12 C 6.5896734 2.1075222 * 7.7409829 2.0891063 * 13 H 3.0557183 6.7691512 2.4004811 * 8.1128447 14 H 6.7691512 3.0557183 8.1128447 2.4004811 * 15 C 1.0803837 * 7.7137201 1.0807456 * 8.7133479 16 C 7.7137201 1.0803837 * 8.7133479 1.0807456 * 17 H 0.0000000 7.8738154 1.8296016 * 8.6643675 18 H 7.8738154 0.0000000 8.6643675 1.8296016 * 19 H 1.8296016 * 8.6643675 0.0000000 9.7386058 20 H 8.6643675 1.8296016 * 9.7386058 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 102.8 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 114.7 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 89.67% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 274 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 274 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1310 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4305 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4305 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4893 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4893 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4893 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3381 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1560 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1560 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1570 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1570 SCHWARZ INEQUALITY TEST SKIPPED 21670 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352914 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.27 , TOTAL = 104.1 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 1.41 , TOTAL = 116.1 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 90.20%, TOTAL = 89.67% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.3458960928 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777942880 -379.777942880 0.000312387 0.000141324 2 1 0 -379.777943439 -0.000000559 0.000135250 0.000035712 3 2 0 -379.777943487 -0.000000048 0.000037905 0.000010226 4 3 0 -379.777943488 -0.000000001 0.000005852 0.000004213 5 4 0 -379.777943488 0.000000000 0.000001845 0.000000627 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779434884 AFTER 5 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0408 -11.0407 -11.0322 -11.0322 -11.0290 BU AG BU AG BU 1 C 1 S 0.701351 0.701439 -0.010002 0.010422 0.005047 2 C 1 S 0.025737 0.025663 0.003806 -0.003752 0.003165 3 C 1 X 0.000857 0.000628 -0.002950 0.002938 0.000389 4 C 1 Y -0.000030 0.000015 0.000436 -0.000433 -0.003514 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701351 0.701439 0.010002 0.010422 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.40 , TOTAL = 104.5 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 2.63 , TOTAL = 118.7 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 15.23%, TOTAL = 88.02% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.5945649734 TWO ELECTRON ENERGY = 580.4707253922 NUCLEAR REPULSION ENERGY = 452.3458960928 ------------------ TOTAL ENERGY = -379.7779434884 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.4707253922 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.4032818810 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.3458960928 ------------------ TOTAL POTENTIAL ENERGY = -756.5866603960 TOTAL KINETIC ENERGY = 376.8087169076 VIRIAL RATIO (V/T) = 2.0078799307 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6531157256 BARE H ENERGY= -1412.5945649734 ELECTRONIC ENERGY = -832.1238403495 KINETIC ENERGY= 376.8087169076 N-N REPULSION= 452.3458960928 TOTAL ENERGY= -379.7779442567 SIGMA PART(1+2)= -749.3831522096 (K,V1,2)= 364.3165960388 -1614.8503659369 501.1506176886 PI PART(1+2)= -82.7406881400 (K,V1,2)= 12.4921208688 -174.5529159441 79.3201069354 SIGMA SKELETON, ERROR= -297.0372561167 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001148 1.001347 -0.000242 -0.000221 -0.000458 2 1.001148 1.001347 -0.000242 -0.000221 -0.000458 3 -0.000458 -0.000564 0.000016 0.000048 0.135133 4 -0.000458 -0.000564 0.000016 0.000048 0.135133 5 -0.000446 -0.000546 0.000009 0.000037 0.865825 6 -0.000446 -0.000546 0.000009 0.000037 0.865825 7 0.000001 0.000000 0.000000 0.000000 -0.000074 8 0.000001 0.000000 0.000000 0.000000 -0.000074 9 0.000000 0.000000 0.000000 0.000000 -0.000430 10 0.000000 0.000000 0.000000 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16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000003 -0.000273 -0.000284 -0.000150 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000007 0.000015 -0.000007 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 2.070273 27 C 6 S -0.051884 0.789898 28 C 6 X 0.000000 0.000000 0.612420 29 C 6 Y 0.000000 0.000000 0.000000 0.615508 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.792654 31 H 7 S -0.000002 0.000456 0.000000 0.000981 0.000000 32 H 8 S 0.000159 -0.010286 -0.010367 -0.005772 0.000000 33 H 9 S 0.000000 0.000014 0.000013 0.000006 0.000000 34 H 10 S -0.006939 0.140818 0.099815 0.161287 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000077 0.000225 -0.000004 0.000000 37 C 11 X 0.000000 0.000181 0.000419 -0.000008 0.000000 38 C 11 Y 0.000000 0.000002 -0.000002 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000015 40 C 12 S 0.000000 0.000019 0.000040 0.000022 0.000000 41 C 12 S 0.000019 -0.002353 -0.004051 -0.001911 0.000000 42 C 12 X 0.000039 -0.003517 -0.003330 -0.003535 0.000000 43 C 12 Y 0.000025 -0.002555 -0.001783 -0.001113 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000886 45 H 13 S 0.000000 0.000009 0.000017 -0.000001 0.000000 46 H 14 S -0.000001 0.000348 0.000224 0.000523 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000001 0.000003 0.000000 0.000000 53 C 16 S 0.000001 -0.000414 -0.000714 -0.000028 0.000000 54 C 16 X 0.000003 -0.000614 -0.000730 -0.000076 0.000000 55 C 16 Y 0.000000 -0.000062 -0.000189 -0.000101 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000856 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000003 -0.000273 -0.000284 -0.000150 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000007 0.000015 -0.000007 0.000000 31 32 33 34 35 31 H 7 S 0.601478 32 H 8 S 0.000002 0.601478 33 H 9 S -0.004131 -0.000036 0.599123 34 H 10 S -0.000036 -0.004131 0.000002 0.599123 35 C 11 S 0.000000 0.000018 0.000011 0.000000 2.070883 36 C 11 S -0.000004 -0.001975 -0.001281 -0.000005 -0.052457 37 C 11 X -0.000009 -0.001977 -0.001033 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000327 -0.000881 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000018 0.000000 0.000000 0.000011 0.000000 41 C 12 S -0.001975 -0.000004 -0.000005 -0.001281 0.000000 42 C 12 X -0.001977 -0.000009 -0.000012 -0.001033 0.000000 43 C 12 Y -0.000327 -0.000002 0.000001 -0.000881 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000519 0.000021 -0.000001 -0.006746 46 H 14 S 0.000519 0.000000 -0.000001 0.000021 0.000000 47 C 15 S 0.000000 0.000000 0.000004 0.000000 0.000000 48 C 15 S 0.000000 0.000012 -0.000402 0.000000 -0.003400 49 C 15 X 0.000000 0.000021 0.000200 0.000000 -0.005223 50 C 15 Y 0.000000 0.000005 -0.000606 0.000000 -0.003998 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000004 0.000000 53 C 16 S 0.000012 0.000000 0.000000 -0.000402 0.000000 54 C 16 X 0.000021 0.000000 0.000000 0.000200 0.000000 55 C 16 Y 0.000005 0.000000 0.000000 -0.000606 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000002 0.000001 -0.000421 0.000000 0.000153 58 H 18 S 0.000001 0.000002 0.000000 -0.000421 0.000000 59 H 19 S 0.000000 -0.000002 -0.000011 0.000000 0.000185 60 H 20 S -0.000002 0.000000 0.000000 -0.000011 0.000000 36 37 38 39 40 36 C 11 S 0.798414 37 C 11 X 0.000000 0.599811 38 C 11 Y 0.000000 0.000000 0.622494 39 C 11 Z 0.000000 0.000000 0.000000 0.780270 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070883 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052457 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.136098 0.013649 0.250122 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006746 47 C 15 S -0.003382 -0.004886 -0.004388 0.000000 0.000000 48 C 15 S 0.042302 0.061687 0.060662 0.000000 0.000000 49 C 15 X 0.070361 0.015868 0.068096 0.000000 0.000000 50 C 15 Y 0.052027 0.063526 0.001977 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192283 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003400 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005223 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003998 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008361 -0.001677 -0.015212 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000153 59 H 19 S -0.010192 -0.015011 -0.000688 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000185 41 42 43 44 45 41 C 12 S 0.798414 42 C 12 X 0.000000 0.599811 43 C 12 Y 0.000000 0.000000 0.622494 44 C 12 Z 0.000000 0.000000 0.000000 0.780270 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607925 46 H 14 S 0.136098 0.013649 0.250122 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000201 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011695 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001602 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016285 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003382 -0.004886 -0.004388 0.000000 0.000000 53 C 16 S 0.042302 0.061687 0.060662 0.000000 0.000000 54 C 16 X 0.070361 0.015868 0.068096 0.000000 0.000000 55 C 16 Y 0.052027 0.063526 0.001977 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192283 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002151 58 H 18 S -0.008361 -0.001677 -0.015212 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005632 60 H 20 S -0.010192 -0.015011 -0.000688 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607925 47 C 15 S 0.000000 2.070651 48 C 15 S 0.000000 -0.051556 0.779480 49 C 15 X 0.000000 0.000000 0.000000 0.614350 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617663 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000201 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011695 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001602 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016285 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006890 0.138153 0.007653 0.253516 58 H 18 S 0.002151 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006926 0.140847 0.236730 0.023801 60 H 20 S -0.005632 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820333 52 C 16 S 0.000000 2.070651 53 C 16 S 0.000000 -0.051556 0.779480 54 C 16 X 0.000000 0.000000 0.000000 0.614350 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617663 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006890 0.138153 0.007653 0.253516 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006926 0.140847 0.236730 0.023801 56 57 58 59 60 56 C 16 Z 0.820333 57 H 17 S 0.000000 0.597363 58 H 18 S 0.000000 0.000000 0.597363 59 H 19 S 0.000000 -0.024465 0.000000 0.595496 60 H 20 S 0.000000 0.000000 -0.024465 0.000000 0.595496 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99267 1.98631 2 C 1 S 1.12275 1.02496 3 C 1 X 0.93668 0.98193 4 C 1 Y 0.95392 1.00639 5 C 1 Z 0.99122 0.99033 6 C 2 S 1.99267 1.98631 7 C 2 S 1.12275 1.02496 8 C 2 X 0.93668 0.98193 9 C 2 Y 0.95392 1.00639 10 C 2 Z 0.99122 0.99033 11 C 3 S 1.99278 1.98679 12 C 3 S 1.13308 1.02134 13 C 3 X 0.95949 1.01273 14 C 3 Y 0.97422 1.00964 15 C 3 Z 1.00297 1.00328 16 C 4 S 1.99278 1.98679 17 C 4 S 1.13308 1.02134 18 C 4 X 0.95949 1.01273 19 C 4 Y 0.97422 1.00964 20 C 4 Z 1.00297 1.00328 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13127 1.01929 23 C 5 X 0.96764 1.01451 24 C 5 Y 0.96988 1.01132 25 C 5 Z 1.00212 1.00249 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13127 1.01929 28 C 6 X 0.96764 1.01451 29 C 6 Y 0.96988 1.01132 30 C 6 Z 1.00212 1.00249 31 H 7 S 0.93877 0.97051 32 H 8 S 0.93877 0.97051 33 H 9 S 0.93655 0.96823 34 H 10 S 0.93655 0.96823 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13850 1.02570 37 C 11 X 0.94446 0.99474 38 C 11 Y 0.98773 1.02299 39 C 11 Z 0.99353 0.99295 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13850 1.02570 42 C 12 X 0.94446 0.99474 43 C 12 Y 0.98773 1.02299 44 C 12 Z 0.99353 0.99295 45 H 13 S 0.93920 0.97106 46 H 14 S 0.93920 0.97106 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14785 1.02044 49 C 15 X 0.98982 1.02944 50 C 15 Y 0.99098 1.02756 51 C 15 Z 1.01017 1.01095 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14785 1.02044 54 C 16 X 0.98982 1.02944 55 C 16 Y 0.99098 1.02756 56 C 16 Z 1.01017 1.01095 57 H 17 S 0.93765 0.96719 58 H 18 S 0.93765 0.96719 59 H 19 S 0.93550 0.96616 60 H 20 S 0.93550 0.96616 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7591448 2 -0.0106168 4.7591448 3 0.5033357 -0.0296073 4.7808490 4 -0.0296073 0.5033357 -0.0121766 4.7808490 5 -0.0293125 0.5021362 0.5157456 -0.0332380 4.7769842 6 0.5021362 -0.0293125 -0.0332380 0.5157456 -0.0114780 7 -0.0264194 0.0014179 0.3949625 0.0000416 -0.0262667 8 0.0014179 -0.0264194 0.0000416 0.3949625 0.0014350 9 0.0014142 -0.0254622 -0.0263933 0.0014370 0.3949811 10 -0.0254622 0.0014142 0.0014370 -0.0263933 0.0000333 11 0.0000159 0.4048019 0.0008025 -0.0298299 -0.0248698 12 0.4048019 0.0000159 -0.0298299 0.0008025 0.0008751 13 -0.0000008 -0.0265462 -0.0000182 -0.0040759 0.0010940 14 -0.0265462 -0.0000008 -0.0040759 -0.0000182 0.0000245 15 0.0000001 -0.0248093 0.0000140 0.0007209 -0.0037762 16 -0.0248093 0.0000001 0.0007209 0.0000140 -0.0000077 17 -0.0000003 -0.0036164 -0.0000083 0.0000139 -0.0007044 18 -0.0036164 -0.0000003 0.0000139 -0.0000083 -0.0000005 19 0.0000000 0.0013665 0.0000001 -0.0000168 0.0000147 20 0.0013665 0.0000000 -0.0000168 0.0000001 0.0000001 6 7 8 9 10 6 4.7769842 7 0.0014350 0.6014782 8 -0.0262667 0.0000020 0.6014782 9 0.0000333 -0.0041312 -0.0000363 0.5991227 10 0.3949811 -0.0000363 -0.0041312 0.0000021 0.5991227 11 0.0008751 -0.0000151 -0.0042603 -0.0031856 -0.0000162 12 -0.0248698 -0.0042603 -0.0000151 -0.0000162 -0.0031856 13 0.0000245 0.0000004 0.0005187 0.0000209 -0.0000014 14 0.0010940 0.0005187 0.0000004 -0.0000014 0.0000209 15 -0.0000077 0.0000001 0.0000379 -0.0008047 0.0000001 16 -0.0037762 0.0000379 0.0000001 0.0000001 -0.0008047 17 -0.0000005 0.0000023 0.0000008 -0.0004212 0.0000000 18 -0.0007044 0.0000008 0.0000023 0.0000000 -0.0004212 19 0.0000001 0.0000000 -0.0000025 -0.0000110 0.0000000 20 0.0000147 -0.0000025 0.0000000 0.0000000 -0.0000110 11 12 13 14 15 11 4.7669586 12 0.0000001 4.7669586 13 0.3931222 0.0000000 0.6079254 14 0.0000000 0.3931222 0.0000000 0.6079254 15 0.6035123 0.0000000 -0.0293819 0.0000000 4.7993664 16 0.0000000 0.6035123 0.0000000 -0.0293819 0.0000000 17 -0.0250963 0.0000000 0.0021508 0.0000000 0.3924321 18 0.0000000 -0.0250963 0.0000000 0.0021508 0.0000000 19 -0.0257059 0.0000000 -0.0056317 0.0000000 0.3944523 20 0.0000000 -0.0257059 0.0000000 -0.0056317 0.0000000 16 17 18 19 20 16 4.7993664 17 0.0000000 0.5973635 18 0.3924321 0.0000000 0.5973635 19 0.0000000 -0.0244651 0.0000000 0.5954963 20 0.3944523 0.0000000 -0.0244651 0.0000000 0.5954963 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997242 5.989909 1 C 5.997242 0.002758 5.989909 0.010091 2 C 5.997242 5.989909 2 C 5.997242 0.002758 5.989909 0.010091 3 C 6.062559 6.033775 3 C 6.062559 -0.062559 6.033775 -0.033775 4 C 6.062559 6.033775 4 C 6.062559 -0.062559 6.033775 -0.033775 5 C 6.063670 6.034367 5 C 6.063670 -0.063670 6.034367 -0.034367 6 C 6.063670 6.034367 6 C 6.063670 -0.063670 6.034367 -0.034367 7 H 0.938766 0.970506 7 H 0.938766 0.061234 0.970506 0.029494 8 H 0.938766 0.970506 8 H 0.938766 0.061234 0.970506 0.029494 9 H 0.936548 0.968232 9 H 0.936548 0.063452 0.968232 0.031768 10 H 0.936548 0.968232 10 H 0.936548 0.063452 0.968232 0.031768 11 C 6.057110 6.023249 11 C 6.057110 -0.057110 6.023249 -0.023249 12 C 6.057110 6.023249 12 C 6.057110 -0.057110 6.023249 -0.023249 13 H 0.939201 0.971064 13 H 0.939201 0.060799 0.971064 0.028936 14 H 0.939201 0.971064 14 H 0.939201 0.060799 0.971064 0.028936 15 C 6.131756 6.075540 15 C 6.131756 -0.131756 6.075540 -0.075540 16 C 6.131756 6.075540 16 C 6.131756 -0.131756 6.075540 -0.075540 17 H 0.937651 0.967194 17 H 0.937651 0.062349 0.967194 0.032806 18 H 0.937651 0.967194 18 H 0.937651 0.062349 0.967194 0.032806 19 H 0.935497 0.966165 19 H 0.935497 0.064503 0.966165 0.033835 20 H 0.935497 0.966165 20 H 0.935497 0.064503 0.966165 0.033835 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.819 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.495 1.035 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.495 1.035 3 4 2.756 0.105 3 5 1.382 1.457 3 7 1.082 0.970 4 6 1.382 1.457 4 8 1.082 0.970 5 6 2.769 0.106 5 9 1.082 0.969 6 10 1.082 0.969 11 13 1.084 0.968 11 15 1.313 1.943 12 14 1.084 0.968 12 16 1.313 1.943 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.977 3.977 0.000 12 C 3.977 3.977 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 104.6 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 118.9 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 50.07%, TOTAL = 87.98% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 104.6 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 118.9 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.98% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.68 , TOTAL = 105.3 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 1.77 , TOTAL = 120.6 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 38.47%, TOTAL = 87.25% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22520 BLOCKS, COMPUTED 31790 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.56 , TOTAL = 107.8 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 2.76 , TOTAL = 123.4 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 92.89%, TOTAL = 87.38% NSERCH= 19 ENERGY= -379.7779435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000163 0.0000856 0.0000000 2 C 6.0 0.0000163 -0.0000856 0.0000000 3 C 6.0 -0.0000377 0.0001570 0.0000000 4 C 6.0 0.0000377 -0.0001570 0.0000000 5 C 6.0 -0.0001446 0.0000728 0.0000000 6 C 6.0 0.0001446 -0.0000728 0.0000000 7 H 1.0 -0.0001555 -0.0002124 0.0000000 8 H 1.0 0.0001555 0.0002124 0.0000000 9 H 1.0 0.0002963 0.0001177 0.0000000 10 H 1.0 -0.0002963 -0.0001177 0.0000000 11 C 6.0 -0.0002613 -0.0000818 0.0000000 12 C 6.0 0.0002613 0.0000818 0.0000000 13 H 1.0 -0.0003198 0.0001816 0.0000000 14 H 1.0 0.0003198 -0.0001816 0.0000000 15 C 6.0 -0.0001393 0.0000507 0.0000000 16 C 6.0 0.0001393 -0.0000507 0.0000000 17 H 1.0 -0.0001527 0.0000222 0.0000000 18 H 1.0 0.0001527 -0.0000222 0.0000000 19 H 1.0 -0.0004073 -0.0001019 0.0000000 20 H 1.0 0.0004073 0.0001019 0.0000000 MAXIMUM GRADIENT = 0.0004073 RMS GRADIENT = 0.0001487 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000059051 PREDICTED ENERGY CHANGE WAS -0.0000040633 RATIO= 1.453 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010889 RADIUS OF STEP TAKEN= 0.01089 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 20 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3929980639 -0.2212632912 0.0000000000 C 6.0 0.4919781200 -1.2871769677 0.0000000000 C 6.0 -0.8729872751 -1.0733264488 0.0000000000 H 1.0 0.8726257460 -2.3002778650 0.0000000000 H 1.0 -1.5395980983 -1.9246827894 0.0000000000 C 6.0 -2.8601630733 0.5097853377 0.0000000000 H 1.0 -3.1038843908 1.5659997861 0.0000000000 C 6.0 -3.8351378962 -0.3701802112 0.0000000000 H 1.0 -3.6668232258 -1.4376287238 0.0000000000 H 1.0 -4.8707632574 -0.0601060484 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3929980639 0.2212632912 0.0000000000 C 6.0 1.3929980639 -0.2212632912 0.0000000000 C 6.0 -0.4919781200 1.2871769677 0.0000000000 C 6.0 0.4919781200 -1.2871769677 0.0000000000 C 6.0 0.8729872751 1.0733264488 0.0000000000 C 6.0 -0.8729872751 -1.0733264488 0.0000000000 H 1.0 -0.8726257460 2.3002778650 0.0000000000 H 1.0 0.8726257460 -2.3002778650 0.0000000000 H 1.0 1.5395980983 1.9246827894 0.0000000000 H 1.0 -1.5395980983 -1.9246827894 0.0000000000 C 6.0 2.8601630733 -0.5097853377 0.0000000000 C 6.0 -2.8601630733 0.5097853377 0.0000000000 H 1.0 3.1038843908 -1.5659997861 0.0000000000 H 1.0 -3.1038843908 1.5659997861 0.0000000000 C 6.0 3.8351378962 0.3701802112 0.0000000000 C 6.0 -3.8351378962 -0.3701802112 0.0000000000 H 1.0 3.6668232258 1.4376287238 0.0000000000 H 1.0 -3.6668232258 -1.4376287238 0.0000000000 H 1.0 4.8707632574 0.0601060484 0.0000000000 H 1.0 -4.8707632574 -0.0601060484 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8209226 * 1.3957109 * 2.4142343 * 2 C 2.8209226 * 0.0000000 2.4142343 * 1.3957109 * 3 C 1.3957109 * 2.4142343 * 0.0000000 2.7559877 * 4 C 2.4142343 * 1.3957109 * 2.7559877 * 0.0000000 5 C 2.4208885 * 1.3951250 * 1.3816159 * 2.3910551 * 6 C 1.3951250 * 2.4208885 * 2.3910551 * 1.3816159 * 7 H 2.1431493 * 3.3898704 1.0822505 * 3.8382256 8 H 3.3898704 2.1431493 * 3.8382256 1.0822505 * 9 H 3.3914242 2.1509477 * 2.1292524 * 3.3783947 10 H 2.1509477 * 3.3914242 3.3783947 2.1292524 * 11 C 4.3155315 1.4952652 * 3.8034095 2.4925163 * 12 C 1.4952652 * 4.3155315 2.4925163 * 3.8034095 13 H 4.8390351 2.1761085 * 4.5902990 2.6267464 * 14 H 2.1761085 * 4.8390351 2.6267464 * 4.5902990 15 C 5.2302564 2.5127380 * 4.4232133 3.7314274 16 C 2.5127380 * 5.2302564 3.7314274 4.4232133 17 H 5.2039731 2.8146409 * 4.1615219 4.1838030 18 H 2.8146409 * 5.2039731 4.1838030 4.1615219 19 H 6.2658341 3.4891288 5.5013360 4.5813678 20 H 3.4891288 6.2658341 4.5813678 5.5013360 C C H H 1 C 2.4208885 * 1.3951250 * 2.1431493 * 3.3898704 2 C 1.3951250 * 2.4208885 * 3.3898704 2.1431493 * 3 C 1.3816159 * 2.3910551 * 1.0822505 * 3.8382256 4 C 2.3910551 * 1.3816159 * 3.8382256 1.0822505 * 5 C 0.0000000 2.7670464 * 2.1336763 * 3.3736043 6 C 2.7670464 * 0.0000000 3.3736043 2.1336763 * 7 H 2.1336763 * 3.3736043 0.0000000 4.9204691 8 H 3.3736043 2.1336763 * 4.9204691 0.0000000 9 H 1.0812852 * 3.8481980 2.4412897 * 4.2772824 10 H 3.8481980 1.0812852 * 4.2772824 2.4412897 * 11 C 2.5406910 * 3.7754457 4.6722765 2.6751015 * 12 C 3.7754457 2.5406910 * 2.6751015 * 4.6722765 13 H 3.4558566 4.0072728 5.5462362 2.3489741 * 14 H 4.0072728 3.4558566 2.3489741 * 5.5462362 15 C 3.0444623 4.9244445 5.0880562 3.9884614 16 C 4.9244445 3.0444623 3.9884614 5.0880562 17 H 2.8174874 * 5.1879452 4.6206883 4.6668496 18 H 5.1879452 2.8174874 * 4.6668496 4.6206883 19 H 4.1241761 5.8545144 6.1648104 4.6428995 20 H 5.8545144 4.1241761 4.6428995 6.1648104 H H C C 1 C 3.3914242 2.1509477 * 4.3155315 1.4952652 * 2 C 2.1509477 * 3.3914242 1.4952652 * 4.3155315 3 C 2.1292524 * 3.3783947 3.8034095 2.4925163 * 4 C 3.3783947 2.1292524 * 2.4925163 * 3.8034095 5 C 1.0812852 * 3.8481980 2.5406910 * 3.7754457 6 C 3.8481980 1.0812852 * 3.7754457 2.5406910 * 7 H 2.4412897 * 4.2772824 4.6722765 2.6751015 * 8 H 4.2772824 2.4412897 * 2.6751015 * 4.6722765 9 H 0.0000000 4.9294081 2.7695716 * 4.6216700 10 H 4.9294081 0.0000000 4.6216700 2.7695716 * 11 C 2.7695716 * 4.6216700 0.0000000 5.8104781 12 C 4.6216700 2.7695716 * 5.8104781 0.0000000 13 H 3.8251610 4.6573150 1.0839691 * 6.3149621 14 H 4.6573150 3.8251610 6.3149621 1.0839691 * 15 C 2.7723602 * 5.8441580 1.3133603 * 6.6967563 16 C 5.8441580 2.7723602 * 6.6967563 1.3133603 * 17 H 2.1822714 * 6.1977384 2.1078715 * 6.5926052 18 H 6.1977384 2.1822714 * 6.5926052 2.1078715 * 19 H 3.8175002 6.7105975 2.0898060 * 7.7439934 20 H 6.7105975 3.8175002 7.7439934 2.0898060 * H H C C 1 C 4.8390351 2.1761085 * 5.2302564 2.5127380 * 2 C 2.1761085 * 4.8390351 2.5127380 * 5.2302564 3 C 4.5902990 2.6267464 * 4.4232133 3.7314274 4 C 2.6267464 * 4.5902990 3.7314274 4.4232133 5 C 3.4558566 4.0072728 3.0444623 4.9244445 6 C 4.0072728 3.4558566 4.9244445 3.0444623 7 H 5.5462362 2.3489741 * 5.0880562 3.9884614 8 H 2.3489741 * 5.5462362 3.9884614 5.0880562 9 H 3.8251610 4.6573150 2.7723602 * 5.8441580 10 H 4.6573150 3.8251610 5.8441580 2.7723602 * 11 C 1.0839691 * 6.3149621 1.3133603 * 6.6967563 12 C 6.3149621 1.0839691 * 6.6967563 1.3133603 * 13 H 0.0000000 6.9531155 2.0696678 * 7.0413077 14 H 6.9531155 0.0000000 7.0413077 2.0696678 * 15 C 2.0696678 * 7.0413077 0.0000000 7.7059240 16 C 7.0413077 2.0696678 * 7.7059240 0.0000000 17 H 3.0559261 6.7719245 1.0806369 * 7.7167087 18 H 6.7719245 3.0559261 7.7167087 1.0806369 * 19 H 2.4012666 * 8.1155851 1.0810485 * 8.7165280 20 H 8.1155851 2.4012666 * 8.7165280 1.0810485 * H H H H 1 C 5.2039731 2.8146409 * 6.2658341 3.4891288 2 C 2.8146409 * 5.2039731 3.4891288 6.2658341 3 C 4.1615219 4.1838030 5.5013360 4.5813678 4 C 4.1838030 4.1615219 4.5813678 5.5013360 5 C 2.8174874 * 5.1879452 4.1241761 5.8545144 6 C 5.1879452 2.8174874 * 5.8545144 4.1241761 7 H 4.6206883 4.6668496 6.1648104 4.6428995 8 H 4.6668496 4.6206883 4.6428995 6.1648104 9 H 2.1822714 * 6.1977384 3.8175002 6.7105975 10 H 6.1977384 2.1822714 * 6.7105975 3.8175002 11 C 2.1078715 * 6.5926052 2.0898060 * 7.7439934 12 C 6.5926052 2.1078715 * 7.7439934 2.0898060 * 13 H 3.0559261 6.7719245 2.4012666 * 8.1155851 14 H 6.7719245 3.0559261 8.1155851 2.4012666 * 15 C 1.0806369 * 7.7167087 1.0810485 * 8.7165280 16 C 7.7167087 1.0806369 * 8.7165280 1.0810485 * 17 H 0.0000000 7.8771490 1.8294918 * 8.6679636 18 H 7.8771490 0.0000000 8.6679636 1.8294918 * 19 H 1.8294918 * 8.6679636 0.0000000 9.7422682 20 H 8.6679636 1.8294918 * 9.7422682 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000370 0.000981 -0.000156 0.000000 7 C 2 S 0.000370 0.024495 0.039126 -0.006215 0.000000 8 C 2 X -0.000981 -0.039126 -0.057886 0.010688 0.000000 9 C 2 Y 0.000156 0.006215 0.010688 0.007703 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009401 11 C 3 S 0.000001 0.037898 0.040562 0.047985 0.000000 12 C 3 S 0.037898 0.366795 0.251411 0.297421 0.000000 13 C 3 X -0.040562 -0.251411 -0.011508 -0.267593 0.000000 14 C 3 Y -0.047985 -0.297421 -0.267593 -0.101876 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214689 16 C 4 S 0.000000 0.001856 0.003334 -0.002668 0.000000 17 C 4 S 0.001856 0.061533 0.070642 -0.056531 0.000000 18 C 4 X -0.003334 -0.070642 -0.063778 0.071669 0.000000 19 C 4 Y 0.002668 0.056531 0.071669 -0.031571 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025781 21 C 5 S 0.000000 0.001811 0.003911 0.001470 0.000000 22 C 5 S 0.001811 0.060669 0.083638 0.031450 0.000000 23 C 5 X -0.003911 -0.083638 -0.101886 -0.047855 0.000000 24 C 5 Y -0.001470 -0.031450 -0.047855 0.007385 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025379 26 C 6 S 0.000001 0.037951 0.023452 -0.058385 0.000000 27 C 6 S 0.037951 0.367089 0.145238 -0.361577 0.000000 28 C 6 X -0.023452 -0.145238 0.139476 0.187813 0.000000 29 C 6 Y 0.058385 0.361577 0.187813 -0.252651 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214917 31 H 7 S 0.005598 0.099552 0.031091 0.124217 0.000000 32 H 8 S 0.000101 0.006829 0.007537 -0.008389 0.000000 33 H 9 S 0.000100 0.006803 0.009717 0.005644 0.000000 34 H 10 S 0.005489 0.098149 -0.008620 -0.126183 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000308 0.000667 -0.000115 0.000000 37 C 11 X 0.000000 -0.000667 -0.001362 0.000251 0.000000 38 C 11 Y 0.000000 0.000115 0.000251 0.000056 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000099 40 C 12 S 0.000000 0.029739 -0.048660 0.009569 0.000000 41 C 12 S 0.029739 0.318796 -0.346309 0.068103 0.000000 42 C 12 X 0.048660 0.346309 -0.301631 0.094471 0.000000 43 C 12 Y -0.009569 -0.068103 0.094471 0.160187 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178765 45 H 13 S 0.000000 0.000102 0.000202 -0.000080 0.000000 46 H 14 S 0.005148 0.093735 -0.095531 0.075086 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000009 0.000025 0.000001 0.000000 49 C 15 X 0.000000 -0.000025 -0.000062 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001285 -0.002988 -0.000724 0.000000 53 C 16 S 0.001285 0.049755 -0.072848 -0.017643 0.000000 54 C 16 X 0.002988 0.072848 -0.096581 -0.028325 0.000000 55 C 16 Y 0.000724 0.017643 -0.028325 0.013515 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020375 57 H 17 S 0.000000 0.000029 0.000064 0.000015 0.000000 58 H 18 S 0.000803 0.026036 -0.031290 -0.022828 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000068 0.005325 -0.008916 -0.000721 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001856 -0.003334 0.002668 0.000000 12 C 3 S 0.001856 0.061533 -0.070642 0.056531 0.000000 13 C 3 X 0.003334 0.070642 -0.063778 0.071669 0.000000 14 C 3 Y -0.002668 -0.056531 0.071669 -0.031571 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025781 16 C 4 S 0.000001 0.037898 -0.040562 -0.047985 0.000000 17 C 4 S 0.037898 0.366795 -0.251411 -0.297421 0.000000 18 C 4 X 0.040562 0.251411 -0.011508 -0.267593 0.000000 19 C 4 Y 0.047985 0.297421 -0.267593 -0.101876 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214689 21 C 5 S 0.000001 0.037951 -0.023452 0.058385 0.000000 22 C 5 S 0.037951 0.367089 -0.145238 0.361577 0.000000 23 C 5 X 0.023452 0.145238 0.139476 0.187813 0.000000 24 C 5 Y -0.058385 -0.361577 0.187813 -0.252651 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214917 26 C 6 S 0.000000 0.001811 -0.003911 -0.001470 0.000000 27 C 6 S 0.001811 0.060669 -0.083638 -0.031450 0.000000 28 C 6 X 0.003911 0.083638 -0.101886 -0.047855 0.000000 29 C 6 Y 0.001470 0.031450 -0.047855 0.007385 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025379 31 H 7 S 0.000101 0.006829 -0.007537 0.008389 0.000000 32 H 8 S 0.005598 0.099552 -0.031091 -0.124217 0.000000 33 H 9 S 0.005489 0.098149 0.008620 0.126183 0.000000 34 H 10 S 0.000100 0.006803 -0.009717 -0.005644 0.000000 35 C 11 S 0.000000 0.029739 0.048660 -0.009569 0.000000 36 C 11 S 0.029739 0.318796 0.346309 -0.068103 0.000000 37 C 11 X -0.048660 -0.346309 -0.301631 0.094471 0.000000 38 C 11 Y 0.009569 0.068103 0.094471 0.160187 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.178765 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000308 -0.000667 0.000115 0.000000 42 C 12 X 0.000000 0.000667 -0.001362 0.000251 0.000000 43 C 12 Y 0.000000 -0.000115 0.000251 0.000056 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000099 45 H 13 S 0.005148 0.093735 0.095531 -0.075086 0.000000 46 H 14 S 0.000000 0.000102 -0.000202 0.000080 0.000000 47 C 15 S 0.000000 0.001285 0.002988 0.000724 0.000000 48 C 15 S 0.001285 0.049755 0.072848 0.017643 0.000000 49 C 15 X -0.002988 -0.072848 -0.096581 -0.028325 0.000000 50 C 15 Y -0.000724 -0.017643 -0.028325 0.013515 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020375 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000009 -0.000025 -0.000001 0.000000 54 C 16 X 0.000000 0.000025 -0.000062 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000003 57 H 17 S 0.000803 0.026036 0.031290 0.022828 0.000000 58 H 18 S 0.000000 0.000029 -0.000064 -0.000015 0.000000 59 H 19 S 0.000068 0.005325 0.008916 0.000721 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000487 0.000456 -0.001192 0.000000 17 C 4 S 0.000487 0.028596 0.016276 -0.042583 0.000000 18 C 4 X -0.000456 -0.016276 0.001108 0.026186 0.000000 19 C 4 Y 0.001192 0.042583 0.026186 -0.057395 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.011117 21 C 5 S 0.000001 0.039198 0.064195 -0.010057 0.000000 22 C 5 S 0.039198 0.373911 0.389772 -0.061066 0.000000 23 C 5 X -0.064195 -0.389772 -0.315279 0.083899 0.000000 24 C 5 Y 0.010057 0.061066 0.083899 0.207084 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.12 , TOTAL = 107.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.12 , TOTAL = 123.5 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.39% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4812 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1559 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1559 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1559 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1309 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4294 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4294 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4876 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4876 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4876 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3353 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1493 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1493 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1481 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1481 SCHWARZ INEQUALITY TEST SKIPPED 21670 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352811 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.31 , TOTAL = 109.3 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 1.36 , TOTAL = 124.9 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 96.46%, TOTAL = 87.49% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.2881123874 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777948844 -379.777948844 0.000311367 0.000145026 2 1 0 -379.777949628 -0.000000784 0.000133047 0.000040498 3 2 0 -379.777949696 -0.000000069 0.000034222 0.000009227 4 3 0 -379.777949698 -0.000000001 0.000005521 0.000003219 5 4 0 -379.777949698 0.000000000 0.000002811 0.000000693 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779496978 AFTER 5 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0408 -11.0407 -11.0323 -11.0323 -11.0289 BU AG BU AG BU 1 C 1 S 0.701353 0.701439 -0.010057 0.010474 0.004783 2 C 1 S 0.025737 0.025663 0.003803 -0.003750 0.003028 3 C 1 X 0.000864 0.000637 -0.002949 0.002937 0.000347 4 C 1 Y -0.000028 0.000015 0.000435 -0.000433 -0.003532 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701353 0.701439 0.010057 0.010474 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.55 , TOTAL = 109.8 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.59 , TOTAL = 125.5 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 93.35%, TOTAL = 87.52% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.4791530044 TWO ELECTRON ENERGY = 580.4130909192 NUCLEAR REPULSION ENERGY = 452.2881123874 ------------------ TOTAL ENERGY = -379.7779496978 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.4130909192 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.2866900665 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.2881123874 ------------------ TOTAL POTENTIAL ENERGY = -756.5854867599 TOTAL KINETIC ENERGY = 376.8075370621 VIRIAL RATIO (V/T) = 2.0078831030 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6529739910 BARE H ENERGY= -1412.4791530044 ELECTRONIC ENERGY = -832.0660634977 KINETIC ENERGY= 376.8075370621 N-N REPULSION= 452.2881123874 TOTAL ENERGY= -379.7779511102 SIGMA PART(1+2)= -749.3329315088 (K,V1,2)= 364.3154647837 -1614.7489707583 501.1005744657 PI PART(1+2)= -82.7331319889 (K,V1,2)= 12.4920722784 -174.5377193082 79.3125150410 SIGMA SKELETON, ERROR= -297.0448191214 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001152 1.001346 -0.000239 -0.000219 -0.000459 2 1.001152 1.001346 -0.000239 -0.000219 -0.000459 3 -0.000461 -0.000565 0.000015 0.000045 0.147910 4 -0.000461 -0.000565 0.000015 0.000045 0.147910 5 -0.000449 -0.000548 0.000008 0.000034 0.853051 6 -0.000449 -0.000548 0.000008 0.000034 0.853051 7 0.000001 0.000000 0.000000 0.000000 -0.000081 8 0.000001 0.000000 0.000000 0.000000 -0.000081 9 0.000000 0.000000 0.000000 0.000000 -0.000424 10 0.000000 0.000000 0.000000 0.000000 -0.000424 11 -0.000245 -0.000235 1.000401 1.000324 0.000002 12 -0.000245 -0.000235 1.000401 1.000324 0.000002 13 0.000001 0.000001 -0.000494 -0.000494 0.000000 14 0.000001 0.000001 -0.000494 -0.000494 0.000000 15 0.000001 0.000001 0.000312 0.000312 0.000002 16 0.000001 0.000001 0.000312 0.000312 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000611 -0.000442 -0.000498 0.000001 0.000001 2 -0.000611 -0.000442 -0.000498 0.000001 0.000001 3 0.081383 0.853007 0.919620 0.000000 0.000000 4 0.081383 0.853007 0.919620 0.000000 0.000000 5 0.919685 0.147870 0.081323 0.000003 0.000003 6 0.919685 0.147870 0.081323 0.000003 0.000003 7 -0.000053 -0.000401 -0.000441 0.000000 0.000000 8 -0.000053 -0.000401 -0.000441 0.000000 0.000000 9 -0.000468 -0.000060 -0.000028 0.000000 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0.007012 0.001393 0.052269 0.016586 10 0.017311 0.007012 0.001393 0.052269 0.016586 11 0.068595 0.327668 0.362627 0.005091 0.151372 12 0.068595 0.327668 0.362627 0.005091 0.151372 13 0.005485 0.034478 0.039870 0.000710 0.008091 14 0.005485 0.034478 0.039870 0.000710 0.008091 15 0.019771 0.198860 0.359624 0.004074 0.252767 16 0.019771 0.198860 0.359624 0.004074 0.252767 17 0.001750 0.019120 0.037510 0.001238 0.031623 18 0.001750 0.019120 0.037510 0.001238 0.031623 19 0.000942 0.015816 0.038977 0.000398 0.044223 20 0.000942 0.015816 0.038977 0.000398 0.044223 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200440 0.232223 0.085905 0.123697 0.092515 2 0.200440 0.232223 0.085905 0.123697 0.092515 3 0.136247 0.272846 0.040418 0.165384 0.143733 4 0.136247 0.272846 0.040418 0.165384 0.143733 5 0.160351 0.231165 0.043521 0.221262 0.099369 6 0.160351 0.231165 0.043521 0.221262 0.099369 7 0.002193 0.128341 0.008078 0.040546 0.066764 8 0.002193 0.128341 0.008078 0.040546 0.066764 9 0.057192 0.029200 0.011076 0.112787 0.033781 10 0.057192 0.029200 0.011076 0.112787 0.033781 11 0.171888 0.038924 0.255270 0.087061 0.193636 12 0.171888 0.038924 0.255270 0.087061 0.193636 13 0.032900 0.004251 0.125415 0.053825 0.077731 14 0.032900 0.004251 0.125415 0.053825 0.077731 15 0.145114 0.039959 0.245716 0.115054 0.176227 16 0.145114 0.039959 0.245716 0.115054 0.176227 17 0.049518 0.002370 0.114655 0.040606 0.114679 18 0.049518 0.002370 0.114655 0.040606 0.114679 19 0.044158 0.020721 0.069946 0.039778 0.001565 20 0.044158 0.020721 0.069946 0.039778 0.001565 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126336 0.107038 0.211067 0.007408 0.036044 2 0.126336 0.107038 0.211067 0.007408 0.036044 3 0.126317 0.217834 0.043580 0.026730 0.345937 4 0.126317 0.217834 0.043580 0.026730 0.345937 5 0.096447 0.183683 0.208884 0.064658 0.256832 6 0.096447 0.183683 0.208884 0.064658 0.256832 7 0.028029 0.162866 0.005671 0.000029 0.182751 8 0.028029 0.162866 0.005671 0.000029 0.182751 9 0.009670 0.160922 0.059964 0.036120 0.137012 10 0.009670 0.160922 0.059964 0.036120 0.137012 11 0.205314 0.056812 0.100072 0.223281 0.012992 12 0.205314 0.056812 0.100072 0.223281 0.012992 13 0.081947 0.001920 0.000267 0.071409 0.000358 14 0.081947 0.001920 0.000267 0.071409 0.000358 15 0.196446 0.073800 0.207084 0.361533 0.018591 16 0.196446 0.073800 0.207084 0.361533 0.018591 17 0.014522 0.009767 0.137677 0.000546 0.008779 18 0.014522 0.009767 0.137677 0.000546 0.008779 19 0.114971 0.025358 0.025734 0.208288 0.000704 20 0.114971 0.025358 0.025734 0.208288 0.000704 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.160734 0.027185 0.333682 0.178824 0.241169 2 0.160734 0.027185 0.333682 0.178824 0.241169 3 0.168055 0.099951 0.279231 0.015237 0.234004 4 0.168055 0.099951 0.279231 0.015237 0.234004 5 0.118418 0.067213 0.277987 0.047294 0.173144 6 0.118418 0.067213 0.277987 0.047294 0.173144 7 0.000246 0.062375 0.000000 0.004442 0.048336 8 0.000246 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0.000000 0.000000 0.000000 0.614293 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617694 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006883 0.138072 0.007631 0.253536 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006919 0.140808 0.236723 0.023765 56 57 58 59 60 56 C 16 Z 0.820120 57 H 17 S 0.000000 0.597456 58 H 18 S 0.000000 0.000000 0.597456 59 H 19 S 0.000000 -0.024491 0.000000 0.595580 60 H 20 S 0.000000 0.000000 -0.024491 0.000000 0.595580 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99267 1.98631 2 C 1 S 1.12281 1.02500 3 C 1 X 0.93664 0.98186 4 C 1 Y 0.95396 1.00645 5 C 1 Z 0.99114 0.99025 6 C 2 S 1.99267 1.98631 7 C 2 S 1.12281 1.02500 8 C 2 X 0.93664 0.98186 9 C 2 Y 0.95396 1.00645 10 C 2 Z 0.99114 0.99025 11 C 3 S 1.99278 1.98679 12 C 3 S 1.13305 1.02129 13 C 3 X 0.95950 1.01275 14 C 3 Y 0.97427 1.00968 15 C 3 Z 1.00299 1.00330 16 C 4 S 1.99278 1.98679 17 C 4 S 1.13305 1.02129 18 C 4 X 0.95950 1.01275 19 C 4 Y 0.97427 1.00968 20 C 4 Z 1.00299 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13119 1.01922 23 C 5 X 0.96765 1.01455 24 C 5 Y 0.96990 1.01132 25 C 5 Z 1.00222 1.00260 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13119 1.01922 28 C 6 X 0.96765 1.01455 29 C 6 Y 0.96990 1.01132 30 C 6 Z 1.00222 1.00260 31 H 7 S 0.93876 0.97051 32 H 8 S 0.93876 0.97051 33 H 9 S 0.93662 0.96832 34 H 10 S 0.93662 0.96832 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13852 1.02572 37 C 11 X 0.94435 0.99462 38 C 11 Y 0.98775 1.02301 39 C 11 Z 0.99367 0.99309 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13852 1.02572 42 C 12 X 0.94435 0.99462 43 C 12 Y 0.98775 1.02301 44 C 12 Z 0.99367 0.99309 45 H 13 S 0.93913 0.97102 46 H 14 S 0.93913 0.97102 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14794 1.02056 49 C 15 X 0.98976 1.02936 50 C 15 Y 0.99096 1.02752 51 C 15 Z 1.00997 1.01076 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14794 1.02056 54 C 16 X 0.98976 1.02936 55 C 16 Y 0.99096 1.02752 56 C 16 Z 1.00997 1.01076 57 H 17 S 0.93768 0.96723 58 H 18 S 0.93768 0.96723 59 H 19 S 0.93553 0.96618 60 H 20 S 0.93553 0.96618 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590222 2 -0.0105548 4.7590222 3 0.5033131 -0.0295141 4.7809105 4 -0.0295141 0.5033131 -0.0121890 4.7809105 5 -0.0293139 0.5021559 0.5157666 -0.0333509 4.7770728 6 0.5021559 -0.0293139 -0.0333509 0.5157666 -0.0115443 7 -0.0264010 0.0014163 0.3950017 0.0000418 -0.0263015 8 0.0014163 -0.0264010 0.0000418 0.3950017 0.0014379 9 0.0014173 -0.0254764 -0.0264730 0.0014415 0.3950094 10 -0.0254764 0.0014173 0.0014415 -0.0264730 0.0000339 11 0.0000156 0.4047245 0.0007992 -0.0297946 -0.0247961 12 0.4047245 0.0000156 -0.0297946 0.0007992 0.0008741 13 -0.0000008 -0.0265389 -0.0000181 -0.0040686 0.0010920 14 -0.0265389 -0.0000008 -0.0040686 -0.0000181 0.0000244 15 0.0000001 -0.0247852 0.0000137 0.0007200 -0.0037473 16 -0.0247852 0.0000001 0.0007200 0.0000137 -0.0000077 17 -0.0000003 -0.0036125 -0.0000083 0.0000139 -0.0006917 18 -0.0036125 -0.0000003 0.0000139 -0.0000083 -0.0000005 19 0.0000000 0.0013638 0.0000001 -0.0000168 0.0000144 20 0.0013638 0.0000000 -0.0000168 0.0000001 0.0000001 6 7 8 9 10 6 4.7770728 7 0.0014379 0.6014586 8 -0.0263015 0.0000020 0.6014586 9 0.0000339 -0.0041563 -0.0000364 0.5992440 10 0.3950094 -0.0000364 -0.0041563 0.0000021 0.5992440 11 0.0008741 -0.0000151 -0.0042448 -0.0031739 -0.0000162 12 -0.0247961 -0.0042448 -0.0000151 -0.0000162 -0.0031739 13 0.0000244 0.0000004 0.0005192 0.0000207 -0.0000014 14 0.0010920 0.0005192 0.0000004 -0.0000014 0.0000207 15 -0.0000077 0.0000001 0.0000377 -0.0007901 0.0000001 16 -0.0037473 0.0000377 0.0000001 0.0000001 -0.0007901 17 -0.0000005 0.0000023 0.0000008 -0.0004120 0.0000000 18 -0.0006917 0.0000008 0.0000023 0.0000000 -0.0004120 19 0.0000001 0.0000000 -0.0000025 -0.0000111 0.0000000 20 0.0000144 -0.0000025 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7668790 12 0.0000001 4.7668790 13 0.3931357 0.0000000 0.6078303 14 0.0000000 0.3931357 0.0000000 0.6078303 15 0.6035248 0.0000000 -0.0293897 0.0000000 4.7992474 16 0.0000000 0.6035248 0.0000000 -0.0293897 0.0000000 17 -0.0250819 0.0000000 0.0021503 0.0000000 0.3923556 18 0.0000000 -0.0250819 0.0000000 0.0021503 0.0000000 19 -0.0256610 0.0000000 -0.0056227 0.0000000 0.3943765 20 0.0000000 -0.0256610 0.0000000 -0.0056227 0.0000000 16 17 18 19 20 16 4.7992474 17 0.0000000 0.5974556 18 0.3923556 0.0000000 0.5974556 19 0.0000000 -0.0244905 0.0000000 0.5955799 20 0.3943765 0.0000000 -0.0244905 0.0000000 0.5955799 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997231 5.989865 1 C 5.997231 0.002769 5.989865 0.010135 2 C 5.997231 5.989865 2 C 5.997231 0.002769 5.989865 0.010135 3 C 6.062589 6.033805 3 C 6.062589 -0.062589 6.033805 -0.033805 4 C 6.062589 6.033805 4 C 6.062589 -0.062589 6.033805 -0.033805 5 C 6.063728 6.034430 5 C 6.063728 -0.063728 6.034430 -0.034430 6 C 6.063728 6.034430 6 C 6.063728 -0.063728 6.034430 -0.034430 7 H 0.938761 0.970510 7 H 0.938761 0.061239 0.970510 0.029490 8 H 0.938761 0.970510 8 H 0.938761 0.061239 0.970510 0.029490 9 H 0.936622 0.968317 9 H 0.936622 0.063378 0.968317 0.031683 10 H 0.936622 0.968317 10 H 0.936622 0.063378 0.968317 0.031683 11 C 6.057170 6.023306 11 C 6.057170 -0.057170 6.023306 -0.023306 12 C 6.057170 6.023306 12 C 6.057170 -0.057170 6.023306 -0.023306 13 H 0.939133 0.971015 13 H 0.939133 0.060867 0.971015 0.028985 14 H 0.939133 0.971015 14 H 0.939133 0.060867 0.971015 0.028985 15 C 6.131556 6.075342 15 C 6.131556 -0.131556 6.075342 -0.075342 16 C 6.131556 6.075342 16 C 6.131556 -0.131556 6.075342 -0.075342 17 H 0.937681 0.967225 17 H 0.937681 0.062319 0.967225 0.032775 18 H 0.937681 0.967225 18 H 0.937681 0.062319 0.967225 0.032775 19 H 0.935530 0.966185 19 H 0.935530 0.064470 0.966185 0.033815 20 H 0.935530 0.966185 20 H 0.935530 0.064470 0.966185 0.033815 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.821 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.495 1.035 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.495 1.035 3 4 2.756 0.105 3 5 1.382 1.457 3 7 1.082 0.970 4 6 1.382 1.457 4 8 1.082 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.313 1.943 12 14 1.084 0.968 12 16 1.313 1.943 15 17 1.081 0.974 15 19 1.081 0.976 16 18 1.081 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.977 3.977 0.000 12 C 3.977 3.977 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.08 , TOTAL = 109.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 125.6 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.53% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 109.9 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 125.6 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.53% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 110.5 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.63 , TOTAL = 126.2 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 98.55%, TOTAL = 87.58% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22530 BLOCKS, COMPUTED 31780 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.59 , TOTAL = 113.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 2.66 , TOTAL = 128.8 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 97.51%, TOTAL = 87.79% NSERCH= 20 ENERGY= -379.7779497 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000970 0.0000553 0.0000000 2 C 6.0 0.0000970 -0.0000553 0.0000000 3 C 6.0 -0.0001613 0.0002489 0.0000000 4 C 6.0 0.0001613 -0.0002489 0.0000000 5 C 6.0 -0.0002594 -0.0001130 0.0000000 6 C 6.0 0.0002594 0.0001130 0.0000000 7 H 1.0 -0.0000425 -0.0003152 0.0000000 8 H 1.0 0.0000425 0.0003152 0.0000000 9 H 1.0 0.0000141 -0.0000457 0.0000000 10 H 1.0 -0.0000141 0.0000457 0.0000000 11 C 6.0 -0.0000256 -0.0002651 0.0000000 12 C 6.0 0.0000256 0.0002651 0.0000000 13 H 1.0 -0.0003237 0.0002918 0.0000000 14 H 1.0 0.0003237 -0.0002918 0.0000000 15 C 6.0 -0.0003764 -0.0002533 0.0000000 16 C 6.0 0.0003764 0.0002533 0.0000000 17 H 1.0 -0.0000840 0.0002328 0.0000000 18 H 1.0 0.0000840 -0.0002328 0.0000000 19 H 1.0 -0.0001125 -0.0000537 0.0000000 20 H 1.0 0.0001125 0.0000537 0.0000000 MAXIMUM GRADIENT = 0.0003764 RMS GRADIENT = 0.0001661 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000062093 PREDICTED ENERGY CHANGE WAS -0.0000046478 RATIO= 1.336 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008787 RADIUS OF STEP TAKEN= 0.00879 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 21 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3937503182 -0.2213771497 0.0000000000 C 6.0 0.4921852858 -1.2869384465 0.0000000000 C 6.0 -0.8729701391 -1.0729470248 0.0000000000 H 1.0 0.8721879198 -2.3004953965 0.0000000000 H 1.0 -1.5387350097 -1.9248228533 0.0000000000 C 6.0 -2.8613102336 0.5098966967 0.0000000000 H 1.0 -3.1054569910 1.5661779949 0.0000000000 C 6.0 -3.8364283984 -0.3699933938 0.0000000000 H 1.0 -3.6679340419 -1.4372614549 0.0000000000 H 1.0 -4.8721818944 -0.0603705612 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3937503182 0.2213771497 0.0000000000 C 6.0 1.3937503182 -0.2213771497 0.0000000000 C 6.0 -0.4921852858 1.2869384465 0.0000000000 C 6.0 0.4921852858 -1.2869384465 0.0000000000 C 6.0 0.8729701391 1.0729470248 0.0000000000 C 6.0 -0.8729701391 -1.0729470248 0.0000000000 H 1.0 -0.8721879198 2.3004953965 0.0000000000 H 1.0 0.8721879198 -2.3004953965 0.0000000000 H 1.0 1.5387350097 1.9248228533 0.0000000000 H 1.0 -1.5387350097 -1.9248228533 0.0000000000 C 6.0 2.8613102336 -0.5098966967 0.0000000000 C 6.0 -2.8613102336 0.5098966967 0.0000000000 H 1.0 3.1054569910 -1.5661779949 0.0000000000 H 1.0 -3.1054569910 1.5661779949 0.0000000000 C 6.0 3.8364283984 0.3699933938 0.0000000000 C 6.0 -3.8364283984 -0.3699933938 0.0000000000 H 1.0 3.6679340419 1.4372614549 0.0000000000 H 1.0 -3.6679340419 -1.4372614549 0.0000000000 H 1.0 4.8721818944 0.0603705612 0.0000000000 H 1.0 -4.8721818944 -0.0603705612 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8224442 * 1.3957938 * 2.4149056 * 2 C 2.8224442 * 0.0000000 2.4149056 * 1.3957938 * 3 C 1.3957938 * 2.4149056 * 0.0000000 2.7556901 * 4 C 2.4149056 * 1.3957938 * 2.7556901 * 0.0000000 5 C 2.4214031 * 1.3951656 * 1.3818255 * 2.3904093 * 6 C 1.3951656 * 2.4214031 * 2.3904093 * 1.3818255 * 7 H 2.1435391 * 3.3903270 1.0824508 * 3.8381240 8 H 3.3903270 2.1435391 * 3.8381240 1.0824508 * 9 H 3.3913415 2.1510916 * 2.1287399 * 3.3779694 10 H 2.1510916 * 3.3913415 3.3779694 2.1287399 * 11 C 4.3174416 1.4956522 * 3.8045432 2.4933004 * 12 C 1.4956522 * 4.3174416 2.4933004 * 3.8045432 13 H 4.8413035 2.1767933 * 4.5916558 2.6281483 * 14 H 2.1767933 * 4.8413035 2.6281483 * 4.5916558 15 C 5.2322898 2.5132440 * 4.4246677 3.7322091 16 C 2.5132440 * 5.2322898 3.7322091 4.4246677 17 H 5.2056722 2.8147813 * 4.1628344 4.1840943 18 H 2.8147813 * 5.2056722 4.1840943 4.1628344 19 H 6.2680004 3.4898235 5.5028087 4.5825333 20 H 3.4898235 6.2680004 4.5825333 5.5028087 C C H H 1 C 2.4214031 * 1.3951656 * 2.1435391 * 3.3903270 2 C 1.3951656 * 2.4214031 * 3.3903270 2.1435391 * 3 C 1.3818255 * 2.3904093 * 1.0824508 * 3.8381240 4 C 2.3904093 * 1.3818255 * 3.8381240 1.0824508 * 5 C 0.0000000 2.7664361 * 2.1336475 * 3.3734425 6 C 2.7664361 * 0.0000000 3.3734425 2.1336475 * 7 H 2.1336475 * 3.3734425 0.0000000 4.9205653 8 H 3.3734425 2.1336475 * 4.9205653 0.0000000 9 H 1.0811731 * 3.8474597 2.4400162 * 4.2775693 10 H 3.8474597 1.0811731 * 4.2775693 2.4400162 * 11 C 2.5414347 * 3.7764898 4.6730410 2.6763504 * 12 C 3.7764898 2.5414347 * 2.6763504 * 4.6730410 13 H 3.4567294 4.0088850 5.5473257 2.3508962 * 14 H 4.0088850 3.4567294 2.3508962 * 5.5473257 15 C 3.0456902 4.9254961 5.0889985 3.9897659 16 C 4.9254961 3.0456902 3.9897659 5.0889985 17 H 2.8186075 * 5.1885410 4.6214587 4.6676571 18 H 5.1885410 2.8186075 * 4.6676571 4.6214587 19 H 4.1254098 5.8558672 6.1657071 4.6447433 20 H 5.8558672 4.1254098 4.6447433 6.1657071 H H C C 1 C 3.3913415 2.1510916 * 4.3174416 1.4956522 * 2 C 2.1510916 * 3.3913415 1.4956522 * 4.3174416 3 C 2.1287399 * 3.3779694 3.8045432 2.4933004 * 4 C 3.3779694 2.1287399 * 2.4933004 * 3.8045432 5 C 1.0811731 * 3.8474597 2.5414347 * 3.7764898 6 C 3.8474597 1.0811731 * 3.7764898 2.5414347 * 7 H 2.4400162 * 4.2775693 4.6730410 2.6763504 * 8 H 4.2775693 2.4400162 * 2.6763504 * 4.6730410 9 H 0.0000000 4.9285489 2.7707516 * 4.6219492 10 H 4.9285489 0.0000000 4.6219492 2.7707516 * 11 C 2.7707516 * 4.6219492 0.0000000 5.8127759 12 C 4.6219492 2.7707516 * 5.8127759 0.0000000 13 H 3.8264481 4.6580195 1.0841300 * 6.3176259 14 H 4.6580195 3.8264481 6.3176259 1.0841300 * 15 C 2.7743269 * 5.8445328 1.3134162 * 6.6991996 16 C 5.8445328 2.7743269 * 6.6991996 1.3134162 * 17 H 2.1843087 * 6.1978233 2.1076211 * 6.5947734 18 H 6.1978233 2.1843087 * 6.5947734 2.1076211 * 19 H 3.8194306 6.7112479 2.0901697 * 7.7465460 20 H 6.7112479 3.8194306 7.7465460 2.0901697 * H H C C 1 C 4.8413035 2.1767933 * 5.2322898 2.5132440 * 2 C 2.1767933 * 4.8413035 2.5132440 * 5.2322898 3 C 4.5916558 2.6281483 * 4.4246677 3.7322091 4 C 2.6281483 * 4.5916558 3.7322091 4.4246677 5 C 3.4567294 4.0088850 3.0456902 4.9254961 6 C 4.0088850 3.4567294 4.9254961 3.0456902 7 H 5.5473257 2.3508962 * 5.0889985 3.9897659 8 H 2.3508962 * 5.5473257 3.9897659 5.0889985 9 H 3.8264481 4.6580195 2.7743269 * 5.8445328 10 H 4.6580195 3.8264481 5.8445328 2.7743269 * 11 C 1.0841300 * 6.3176259 1.3134162 * 6.6991996 12 C 6.3176259 1.0841300 * 6.6991996 1.3134162 * 13 H 0.0000000 6.9560841 2.0695601 * 7.0441912 14 H 6.9560841 0.0000000 7.0441912 2.0695601 * 15 C 2.0695601 * 7.0441912 0.0000000 7.7084572 16 C 7.0441912 2.0695601 * 7.7084572 0.0000000 17 H 3.0556552 6.7746177 1.0804867 * 7.7189135 18 H 6.7746177 3.0556552 7.7189135 1.0804867 * 19 H 2.4014531 * 8.1185084 1.0810419 * 8.7192377 20 H 8.1185084 2.4014531 * 8.7192377 1.0810419 * H H H H 1 C 5.2056722 2.8147813 * 6.2680004 3.4898235 2 C 2.8147813 * 5.2056722 3.4898235 6.2680004 3 C 4.1628344 4.1840943 5.5028087 4.5825333 4 C 4.1840943 4.1628344 4.5825333 5.5028087 5 C 2.8186075 * 5.1885410 4.1254098 5.8558672 6 C 5.1885410 2.8186075 * 5.8558672 4.1254098 7 H 4.6214587 4.6676571 6.1657071 4.6447433 8 H 4.6676571 4.6214587 4.6447433 6.1657071 9 H 2.1843087 * 6.1978233 3.8194306 6.7112479 10 H 6.1978233 2.1843087 * 6.7112479 3.8194306 11 C 2.1076211 * 6.5947734 2.0901697 * 7.7465460 12 C 6.5947734 2.1076211 * 7.7465460 2.0901697 * 13 H 3.0556552 6.7746177 2.4014531 * 8.1185084 14 H 6.7746177 3.0556552 8.1185084 2.4014531 * 15 C 1.0804867 * 7.7189135 1.0810419 * 8.7192377 16 C 7.7189135 1.0804867 * 8.7192377 1.0810419 * 17 H 0.0000000 7.8789493 1.8292188 * 8.6704372 18 H 7.8789493 0.0000000 8.6704372 1.8292188 * 19 H 1.8292188 * 8.6704372 0.0000000 9.7451118 20 H 8.6704372 1.8292188 * 9.7451118 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 113.2 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 129.0 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 87.80% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 272 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4811 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1558 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1303 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4272 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4272 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4847 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4847 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4847 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3317 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1409 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1409 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1385 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1385 SCHWARZ INEQUALITY TEST SKIPPED 21681 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352699 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 114.5 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 1.32 , TOTAL = 130.3 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 92.56%, TOTAL = 87.85% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.2118093540 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777952758 -379.777952758 0.000217315 0.000104221 2 1 0 -379.777953128 -0.000000369 0.000093896 0.000026136 3 2 0 -379.777953160 -0.000000033 0.000022463 0.000008078 4 3 0 -379.777953161 -0.000000001 0.000007402 0.000003014 5 4 0 -379.777953162 0.000000000 0.000001017 0.000000437 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779531616 AFTER 5 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0409 -11.0408 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701355 0.701440 -0.010098 0.010513 0.004676 2 C 1 S 0.025734 0.025660 0.003799 -0.003747 0.002981 3 C 1 X 0.000868 0.000643 -0.002948 0.002936 0.000334 4 C 1 Y -0.000030 0.000014 0.000435 -0.000432 -0.003537 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701355 0.701440 0.010098 0.010513 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.50 , TOTAL = 115.0 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.82 , TOTAL = 131.1 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 61.06%, TOTAL = 87.68% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.3279424768 TWO ELECTRON ENERGY = 580.3381799612 NUCLEAR REPULSION ENERGY = 452.2118093540 ------------------ TOTAL ENERGY = -379.7779531616 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.3381799612 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.1325893706 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.2118093540 ------------------ TOTAL POTENTIAL ENERGY = -756.5826000553 TOTAL KINETIC ENERGY = 376.8046468938 VIRIAL RATIO (V/T) = 2.0078908429 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6515838964 BARE H ENERGY= -1412.3279424768 ELECTRONIC ENERGY = -831.9897631866 KINETIC ENERGY= 376.8046468938 N-N REPULSION= 452.2118093540 TOTAL ENERGY= -379.7779538326 SIGMA PART(1+2)= -749.2671273140 (K,V1,2)= 364.3124706429 -1614.6154181662 501.0358202093 PI PART(1+2)= -82.7226358726 (K,V1,2)= 12.4921762509 -174.5171712044 79.3023590809 SIGMA SKELETON, ERROR= -297.0553179600 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001154 1.001346 -0.000237 -0.000217 -0.000460 2 1.001154 1.001346 -0.000237 -0.000217 -0.000460 3 -0.000463 -0.000565 0.000014 0.000043 0.152311 4 -0.000463 -0.000565 0.000014 0.000043 0.152311 5 -0.000452 -0.000549 0.000007 0.000032 0.848651 6 -0.000452 -0.000549 0.000007 0.000032 0.848651 7 0.000001 0.000000 0.000000 0.000000 -0.000083 8 0.000001 0.000000 0.000000 0.000000 -0.000083 9 0.000000 0.000000 0.000000 0.000000 -0.000423 10 0.000000 0.000000 0.000000 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0.000039 0.000022 0.000000 41 C 12 S 0.000019 -0.002335 -0.004035 -0.001892 0.000000 42 C 12 X 0.000039 -0.003504 -0.003329 -0.003513 0.000000 43 C 12 Y 0.000025 -0.002540 -0.001779 -0.001104 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000882 45 H 13 S 0.000000 0.000009 0.000017 -0.000001 0.000000 46 H 14 S -0.000001 0.000347 0.000224 0.000520 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000001 0.000003 0.000000 0.000000 53 C 16 S 0.000001 -0.000408 -0.000704 -0.000028 0.000000 54 C 16 X 0.000003 -0.000606 -0.000722 -0.000075 0.000000 55 C 16 Y 0.000000 -0.000060 -0.000186 -0.000100 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000848 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000003 -0.000265 -0.000274 -0.000148 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000007 0.000015 -0.000007 0.000000 31 32 33 34 35 31 H 7 S 0.601562 32 H 8 S 0.000002 0.601562 33 H 9 S -0.004169 -0.000036 0.599300 34 H 10 S -0.000036 -0.004169 0.000002 0.599300 35 C 11 S 0.000000 0.000018 0.000010 0.000000 2.070869 36 C 11 S -0.000004 -0.001958 -0.001272 -0.000005 -0.052457 37 C 11 X -0.000009 -0.001966 -0.001030 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000322 -0.000872 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000018 0.000000 0.000000 0.000010 0.000000 41 C 12 S -0.001958 -0.000004 -0.000005 -0.001272 0.000000 42 C 12 X -0.001966 -0.000009 -0.000012 -0.001030 0.000000 43 C 12 Y -0.000322 -0.000002 0.000001 -0.000872 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000521 0.000021 -0.000001 -0.006745 46 H 14 S 0.000521 0.000000 -0.000001 0.000021 0.000000 47 C 15 S 0.000000 0.000000 0.000004 0.000000 0.000000 48 C 15 S 0.000000 0.000011 -0.000391 0.000000 -0.003400 49 C 15 X 0.000000 0.000021 0.000200 0.000000 -0.005223 50 C 15 Y 0.000000 0.000005 -0.000596 0.000000 -0.003996 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000004 0.000000 53 C 16 S 0.000011 0.000000 0.000000 -0.000391 0.000000 54 C 16 X 0.000021 0.000000 0.000000 0.000200 0.000000 55 C 16 Y 0.000005 0.000000 0.000000 -0.000596 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000002 0.000001 -0.000407 0.000000 0.000153 58 H 18 S 0.000001 0.000002 0.000000 -0.000407 0.000000 59 H 19 S 0.000000 -0.000002 -0.000011 0.000000 0.000184 60 H 20 S -0.000002 0.000000 0.000000 -0.000011 0.000000 36 37 38 39 40 36 C 11 S 0.798464 37 C 11 X 0.000000 0.599497 38 C 11 Y 0.000000 0.000000 0.622454 39 C 11 Z 0.000000 0.000000 0.000000 0.780471 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070869 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052457 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.136075 0.013637 0.250114 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006745 47 C 15 S -0.003382 -0.004890 -0.004385 0.000000 0.000000 48 C 15 S 0.042313 0.061750 0.060649 0.000000 0.000000 49 C 15 X 0.070341 0.015905 0.068070 0.000000 0.000000 50 C 15 Y 0.052008 0.063513 0.001941 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192287 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003400 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005223 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003996 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008363 -0.001679 -0.015211 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000153 59 H 19 S -0.010155 -0.014974 -0.000684 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000184 41 42 43 44 45 41 C 12 S 0.798464 42 C 12 X 0.000000 0.599497 43 C 12 Y 0.000000 0.000000 0.622454 44 C 12 Z 0.000000 0.000000 0.000000 0.780471 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607857 46 H 14 S 0.136075 0.013637 0.250114 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000202 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011707 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001608 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016298 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003382 -0.004890 -0.004385 0.000000 0.000000 53 C 16 S 0.042313 0.061750 0.060649 0.000000 0.000000 54 C 16 X 0.070341 0.015905 0.068070 0.000000 0.000000 55 C 16 Y 0.052008 0.063513 0.001941 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192287 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002152 58 H 18 S -0.008363 -0.001679 -0.015211 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005620 60 H 20 S -0.010155 -0.014974 -0.000684 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607857 47 C 15 S 0.000000 2.070650 48 C 15 S 0.000000 -0.051563 0.779608 49 C 15 X 0.000000 0.000000 0.000000 0.614261 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617760 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011707 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001608 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016298 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006885 0.138030 0.007646 0.253576 58 H 18 S 0.002152 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006921 0.140845 0.236733 0.023727 60 H 20 S -0.005620 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820084 52 C 16 S 0.000000 2.070650 53 C 16 S 0.000000 -0.051563 0.779608 54 C 16 X 0.000000 0.000000 0.000000 0.614261 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617760 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006885 0.138030 0.007646 0.253576 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006921 0.140845 0.236733 0.023727 56 57 58 59 60 56 C 16 Z 0.820084 57 H 17 S 0.000000 0.597449 58 H 18 S 0.000000 0.000000 0.597449 59 H 19 S 0.000000 -0.024504 0.000000 0.595524 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595524 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12295 1.02513 3 C 1 X 0.93656 0.98175 4 C 1 Y 0.95395 1.00645 5 C 1 Z 0.99111 0.99022 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12295 1.02513 8 C 2 X 0.93656 0.98175 9 C 2 Y 0.95395 1.00645 10 C 2 Z 0.99111 0.99022 11 C 3 S 1.99278 1.98679 12 C 3 S 1.13315 1.02142 13 C 3 X 0.95941 1.01267 14 C 3 Y 0.97420 1.00960 15 C 3 Z 1.00298 1.00329 16 C 4 S 1.99278 1.98679 17 C 4 S 1.13315 1.02142 18 C 4 X 0.95941 1.01267 19 C 4 Y 0.97420 1.00960 20 C 4 Z 1.00298 1.00329 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13122 1.01926 23 C 5 X 0.96760 1.01451 24 C 5 Y 0.96989 1.01129 25 C 5 Z 1.00229 1.00267 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13122 1.01926 28 C 6 X 0.96760 1.01451 29 C 6 Y 0.96989 1.01129 30 C 6 Z 1.00229 1.00267 31 H 7 S 0.93882 0.97055 32 H 8 S 0.93882 0.97055 33 H 9 S 0.93666 0.96836 34 H 10 S 0.93666 0.96836 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13863 1.02584 37 C 11 X 0.94422 0.99448 38 C 11 Y 0.98770 1.02297 39 C 11 Z 0.99368 0.99310 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13863 1.02584 42 C 12 X 0.94422 0.99448 43 C 12 Y 0.98770 1.02297 44 C 12 Z 0.99368 0.99310 45 H 13 S 0.93914 0.97102 46 H 14 S 0.93914 0.97102 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14793 1.02055 49 C 15 X 0.98977 1.02935 50 C 15 Y 0.99101 1.02758 51 C 15 Z 1.00994 1.01072 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14793 1.02055 54 C 16 X 0.98977 1.02935 55 C 16 Y 0.99101 1.02758 56 C 16 Z 1.00994 1.01072 57 H 17 S 0.93767 0.96723 58 H 18 S 0.93767 0.96723 59 H 19 S 0.93550 0.96616 60 H 20 S 0.93550 0.96616 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7589713 2 -0.0104987 4.7589713 3 0.5032569 -0.0294581 4.7810027 4 -0.0294581 0.5032569 -0.0122037 4.7810027 5 -0.0292784 0.5021313 0.5157151 -0.0334218 4.7771802 6 0.5021313 -0.0292784 -0.0334218 0.5157151 -0.0115677 7 -0.0263874 0.0014143 0.3949492 0.0000420 -0.0263144 8 0.0014143 -0.0263874 0.0000420 0.3949492 0.0014389 9 0.0014172 -0.0254705 -0.0265150 0.0014434 0.3950122 10 -0.0254705 0.0014172 0.0014434 -0.0265150 0.0000342 11 0.0000154 0.4046388 0.0007967 -0.0297328 -0.0247496 12 0.4046388 0.0000154 -0.0297328 0.0007967 0.0008715 13 -0.0000008 -0.0265025 -0.0000181 -0.0040503 0.0010895 14 -0.0265025 -0.0000008 -0.0040503 -0.0000181 0.0000241 15 0.0000001 -0.0247560 0.0000136 0.0007182 -0.0037280 16 -0.0247560 0.0000001 0.0007182 0.0000136 -0.0000076 17 -0.0000003 -0.0036117 -0.0000083 0.0000139 -0.0006838 18 -0.0036117 -0.0000003 0.0000139 -0.0000083 -0.0000005 19 0.0000000 0.0013613 0.0000001 -0.0000167 0.0000142 20 0.0013613 0.0000000 -0.0000167 0.0000001 0.0000001 6 7 8 9 10 6 4.7771802 7 0.0014389 0.6015624 8 -0.0263144 0.0000020 0.6015624 9 0.0000342 -0.0041690 -0.0000364 0.5993005 10 0.3950122 -0.0000364 -0.0041690 0.0000021 0.5993005 11 0.0008715 -0.0000150 -0.0042279 -0.0031636 -0.0000162 12 -0.0247496 -0.0042279 -0.0000150 -0.0000162 -0.0031636 13 0.0000241 0.0000004 0.0005209 0.0000206 -0.0000014 14 0.0010895 0.0005209 0.0000004 -0.0000014 0.0000206 15 -0.0000076 0.0000001 0.0000375 -0.0007822 0.0000001 16 -0.0037280 0.0000375 0.0000001 0.0000001 -0.0007822 17 -0.0000005 0.0000023 0.0000008 -0.0004072 0.0000000 18 -0.0006838 0.0000008 0.0000023 0.0000000 -0.0004072 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000142 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7668405 12 0.0000001 4.7668405 13 0.3930808 0.0000000 0.6078572 14 0.0000000 0.3930808 0.0000000 0.6078572 15 0.6035029 0.0000000 -0.0294121 0.0000000 4.7992353 16 0.0000000 0.6035029 0.0000000 -0.0294121 0.0000000 17 -0.0251003 0.0000000 0.0021519 0.0000000 0.3923676 18 0.0000000 -0.0251003 0.0000000 0.0021519 0.0000000 19 -0.0256295 0.0000000 -0.0056196 0.0000000 0.3943839 20 0.0000000 -0.0256295 0.0000000 -0.0056196 0.0000000 16 17 18 19 20 16 4.7992353 17 0.0000000 0.5974491 18 0.3923676 0.0000000 0.5974491 19 0.0000000 -0.0245042 0.0000000 0.5955240 20 0.3943839 0.0000000 -0.0245042 0.0000000 0.5955240 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997242 5.989854 1 C 5.997242 0.002758 5.989854 0.010146 2 C 5.997242 5.989854 2 C 5.997242 0.002758 5.989854 0.010146 3 C 6.062527 6.033766 3 C 6.062527 -0.062527 6.033766 -0.033766 4 C 6.062527 6.033766 4 C 6.062527 -0.062527 6.033766 -0.033766 5 C 6.063760 6.034468 5 C 6.063760 -0.063760 6.034468 -0.034468 6 C 6.063760 6.034468 6 C 6.063760 -0.063760 6.034468 -0.034468 7 H 0.938818 0.970552 7 H 0.938818 0.061182 0.970552 0.029448 8 H 0.938818 0.970552 8 H 0.938818 0.061182 0.970552 0.029448 9 H 0.936658 0.968358 9 H 0.936658 0.063342 0.968358 0.031642 10 H 0.936658 0.968358 10 H 0.936658 0.063342 0.968358 0.031642 11 C 6.057112 6.023252 11 C 6.057112 -0.057112 6.023252 -0.023252 12 C 6.057112 6.023252 12 C 6.057112 -0.057112 6.023252 -0.023252 13 H 0.939141 0.971018 13 H 0.939141 0.060859 0.971018 0.028982 14 H 0.939141 0.971018 14 H 0.939141 0.060859 0.971018 0.028982 15 C 6.131573 6.075341 15 C 6.131573 -0.131573 6.075341 -0.075341 16 C 6.131573 6.075341 16 C 6.131573 -0.131573 6.075341 -0.075341 17 H 0.937669 0.967231 17 H 0.937669 0.062331 0.967231 0.032769 18 H 0.937669 0.967231 18 H 0.937669 0.062331 0.967231 0.032769 19 H 0.935500 0.966160 19 H 0.935500 0.064500 0.966160 0.033840 20 H 0.935500 0.966160 20 H 0.935500 0.064500 0.966160 0.033840 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.822 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.756 0.105 3 5 1.382 1.456 3 7 1.082 0.970 4 6 1.382 1.456 4 8 1.082 0.970 5 6 2.766 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.313 1.943 12 14 1.084 0.968 12 16 1.313 1.943 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.07 , TOTAL = 115.0 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 131.4 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 22.61%, TOTAL = 87.53% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 115.0 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 131.4 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.53% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.66 , TOTAL = 115.7 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 1.68 , TOTAL = 133.1 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 39.34%, TOTAL = 86.92% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22542 BLOCKS, COMPUTED 31768 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.66 , TOTAL = 118.4 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 4.60 , TOTAL = 137.7 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 57.91%, TOTAL = 85.95% NSERCH= 21 ENERGY= -379.7779532 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001714 0.0000161 0.0000000 2 C 6.0 0.0001714 -0.0000161 0.0000000 3 C 6.0 -0.0001835 0.0001143 0.0000000 4 C 6.0 0.0001835 -0.0001143 0.0000000 5 C 6.0 -0.0001057 -0.0001905 0.0000000 6 C 6.0 0.0001057 0.0001905 0.0000000 7 H 1.0 -0.0000691 -0.0001381 0.0000000 8 H 1.0 0.0000691 0.0001381 0.0000000 9 H 1.0 -0.0001319 -0.0000948 0.0000000 10 H 1.0 0.0001319 0.0000948 0.0000000 11 C 6.0 0.0000579 -0.0001813 0.0000000 12 C 6.0 -0.0000579 0.0001813 0.0000000 13 H 1.0 -0.0002027 0.0001814 0.0000000 14 H 1.0 0.0002027 -0.0001814 0.0000000 15 C 6.0 -0.0002244 -0.0002075 0.0000000 16 C 6.0 0.0002244 0.0002075 0.0000000 17 H 1.0 -0.0000579 0.0000727 0.0000000 18 H 1.0 0.0000579 -0.0000727 0.0000000 19 H 1.0 -0.0000921 0.0000146 0.0000000 20 H 1.0 0.0000921 -0.0000146 0.0000000 MAXIMUM GRADIENT = 0.0002244 RMS GRADIENT = 0.0001147 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000034638 PREDICTED ENERGY CHANGE WAS -0.0000025640 RATIO= 1.351 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005666 RADIUS OF STEP TAKEN= 0.00567 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 22 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3939756346 -0.2213705007 0.0000000000 C 6.0 0.4921175564 -1.2868482885 0.0000000000 C 6.0 -0.8731296603 -1.0730167748 0.0000000000 H 1.0 0.8718329580 -2.3006616373 0.0000000000 H 1.0 -1.5386046146 -1.9251375845 0.0000000000 C 6.0 -2.8619520727 0.5098593597 0.0000000000 H 1.0 -3.1066467193 1.5662954332 0.0000000000 C 6.0 -3.8372971311 -0.3699621247 0.0000000000 H 1.0 -3.6686520846 -1.4371438383 0.0000000000 H 1.0 -4.8731813618 -0.0604429387 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3939756346 0.2213705007 0.0000000000 C 6.0 1.3939756346 -0.2213705007 0.0000000000 C 6.0 -0.4921175564 1.2868482885 0.0000000000 C 6.0 0.4921175564 -1.2868482885 0.0000000000 C 6.0 0.8731296603 1.0730167748 0.0000000000 C 6.0 -0.8731296603 -1.0730167748 0.0000000000 H 1.0 -0.8718329580 2.3006616373 0.0000000000 H 1.0 0.8718329580 -2.3006616373 0.0000000000 H 1.0 1.5386046146 1.9251375845 0.0000000000 H 1.0 -1.5386046146 -1.9251375845 0.0000000000 C 6.0 2.8619520727 -0.5098593597 0.0000000000 C 6.0 -2.8619520727 0.5098593597 0.0000000000 H 1.0 3.1066467193 -1.5662954332 0.0000000000 H 1.0 -3.1066467193 1.5662954332 0.0000000000 C 6.0 3.8372971311 0.3699621247 0.0000000000 C 6.0 -3.8372971311 -0.3699621247 0.0000000000 H 1.0 3.6686520846 1.4371438383 0.0000000000 H 1.0 -3.6686520846 -1.4371438383 0.0000000000 H 1.0 4.8731813618 0.0604429387 0.0000000000 H 1.0 -4.8731813618 -0.0604429387 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8228872 * 1.3959194 * 2.4149682 * 2 C 2.8228872 * 0.0000000 2.4149682 * 1.3959194 * 3 C 1.3959194 * 2.4149682 * 0.0000000 2.7554732 * 4 C 2.4149682 * 1.3959194 * 2.7554732 * 0.0000000 5 C 2.4217902 * 1.3952487 * 1.3818914 * 2.3904253 * 6 C 1.3952487 * 2.4217902 * 2.3904253 * 1.3818914 * 7 H 2.1438481 * 3.3903591 1.0825901 * 3.8380449 8 H 3.3903591 2.1438481 * 3.8380449 1.0825901 * 9 H 3.3915851 2.1513750 * 2.1286723 * 3.3781635 10 H 2.1513750 * 3.3915851 3.3781635 2.1286723 * 11 C 4.3182888 1.4960550 * 3.8049890 2.4939582 * 12 C 1.4960550 * 4.3182888 2.4939582 * 3.8049890 13 H 4.8426595 2.1776284 * 4.5925519 2.6294207 * 14 H 2.1776284 * 4.8426595 2.6294207 * 4.5925519 15 C 5.2333827 2.5138604 * 4.4254392 3.7329944 16 C 2.5138604 * 5.2333827 3.7329944 4.4254392 17 H 5.2065636 2.8151062 * 4.1634832 4.1845555 18 H 2.8151062 * 5.2065636 4.1845555 4.1634832 19 H 6.2692228 3.4906004 5.5036808 4.5835482 20 H 3.4906004 6.2692228 4.5835482 5.5036808 C C H H 1 C 2.4217902 * 1.3952487 * 2.1438481 * 3.3903591 2 C 1.3952487 * 2.4217902 * 3.3903591 2.1438481 * 3 C 1.3818914 * 2.3904253 * 1.0825901 * 3.8380449 4 C 2.3904253 * 1.3818914 * 3.8380449 1.0825901 * 5 C 0.0000000 2.7667457 * 2.1335432 * 3.3736787 6 C 2.7667457 * 0.0000000 3.3736787 2.1335432 * 7 H 2.1335432 * 3.3736787 0.0000000 4.9206246 8 H 3.3736787 2.1335432 * 4.9206246 0.0000000 9 H 1.0811877 * 3.8477775 2.4395138 * 4.2780794 10 H 3.8477775 1.0811877 * 4.2780794 2.4395138 * 11 C 2.5418323 * 3.7772982 4.6733477 2.6772275 * 12 C 3.7772982 2.5418323 * 2.6772275 * 4.6733477 13 H 3.4575378 4.0102299 5.5481220 2.3523789 * 14 H 4.0102299 3.4575378 2.3523789 * 5.5481220 15 C 3.0464036 4.9264905 5.0895488 3.9907655 16 C 4.9264905 3.0464036 3.9907655 5.0895488 17 H 2.8191371 * 5.1892859 4.6218684 4.6683388 18 H 5.1892859 2.8191371 * 4.6683388 4.6218684 19 H 4.1262234 5.8570318 6.1663417 4.6460310 20 H 5.8570318 4.1262234 4.6460310 6.1663417 H H C C 1 C 3.3915851 2.1513750 * 4.3182888 1.4960550 * 2 C 2.1513750 * 3.3915851 1.4960550 * 4.3182888 3 C 2.1286723 * 3.3781635 3.8049890 2.4939582 * 4 C 3.3781635 2.1286723 * 2.4939582 * 3.8049890 5 C 1.0811877 * 3.8477775 2.5418323 * 3.7772982 6 C 3.8477775 1.0811877 * 3.7772982 2.5418323 * 7 H 2.4395138 * 4.2780794 4.6733477 2.6772275 * 8 H 4.2780794 2.4395138 * 2.6772275 * 4.6733477 9 H 0.0000000 4.9288777 2.7713640 * 4.6225438 10 H 4.9288777 0.0000000 4.6225438 2.7713640 * 11 C 2.7713640 * 4.6225438 0.0000000 5.8140266 12 C 4.6225438 2.7713640 * 5.8140266 0.0000000 13 H 3.8273830 4.6590909 1.0844043 * 6.3193821 14 H 4.6590909 3.8273830 6.3193821 1.0844043 * 15 C 2.7753483 * 5.8453231 1.3135387 * 6.7007097 16 C 5.8453231 2.7753483 * 6.7007097 1.3135387 * 17 H 2.1852323 * 6.1984239 2.1075071 * 6.5961085 18 H 6.1984239 2.1852323 * 6.5961085 2.1075071 * 19 H 3.8205351 6.7121926 2.0905234 * 7.7481781 20 H 6.7121926 3.8205351 7.7481781 2.0905234 * H H C C 1 C 4.8426595 2.1776284 * 5.2333827 2.5138604 * 2 C 2.1776284 * 4.8426595 2.5138604 * 5.2333827 3 C 4.5925519 2.6294207 * 4.4254392 3.7329944 4 C 2.6294207 * 4.5925519 3.7329944 4.4254392 5 C 3.4575378 4.0102299 3.0464036 4.9264905 6 C 4.0102299 3.4575378 4.9264905 3.0464036 7 H 5.5481220 2.3523789 * 5.0895488 3.9907655 8 H 2.3523789 * 5.5481220 3.9907655 5.0895488 9 H 3.8273830 4.6590909 2.7753483 * 5.8453231 10 H 4.6590909 3.8273830 5.8453231 2.7753483 * 11 C 1.0844043 * 6.3193821 1.3135387 * 6.7007097 12 C 6.3193821 1.0844043 * 6.7007097 1.3135387 * 13 H 0.0000000 6.9583145 2.0695273 * 7.0462451 14 H 6.9583145 0.0000000 7.0462451 2.0695273 * 15 C 2.0695273 * 7.0462451 0.0000000 7.7101806 16 C 7.0462451 2.0695273 * 7.7101806 0.0000000 17 H 3.0555683 6.7765296 1.0804249 * 7.7204213 18 H 6.7765296 3.0555683 7.7204213 1.0804249 * 19 H 2.4014417 * 8.1206679 1.0811375 * 8.7211057 20 H 8.1206679 2.4014417 * 8.7211057 1.0811375 * H H H H 1 C 5.2065636 2.8151062 * 6.2692228 3.4906004 2 C 2.8151062 * 5.2065636 3.4906004 6.2692228 3 C 4.1634832 4.1845555 5.5036808 4.5835482 4 C 4.1845555 4.1634832 4.5835482 5.5036808 5 C 2.8191371 * 5.1892859 4.1262234 5.8570318 6 C 5.1892859 2.8191371 * 5.8570318 4.1262234 7 H 4.6218684 4.6683388 6.1663417 4.6460310 8 H 4.6683388 4.6218684 4.6460310 6.1663417 9 H 2.1852323 * 6.1984239 3.8205351 6.7121926 10 H 6.1984239 2.1852323 * 6.7121926 3.8205351 11 C 2.1075071 * 6.5961085 2.0905234 * 7.7481781 12 C 6.5961085 2.1075071 * 7.7481781 2.0905234 * 13 H 3.0555683 6.7765296 2.4014417 * 8.1206679 14 H 6.7765296 3.0555683 8.1206679 2.4014417 * 15 C 1.0804249 * 7.7204213 1.0811375 * 8.7211057 16 C 7.7204213 1.0804249 * 8.7211057 1.0811375 * 17 H 0.0000000 7.8802006 1.8292611 * 8.6721211 18 H 7.8802006 0.0000000 8.6721211 1.8292611 * 19 H 1.8292611 * 8.6721211 0.0000000 9.7471124 20 H 8.6721211 1.8292611 * 9.7471124 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000367 0.000973 -0.000155 0.000000 7 C 2 S 0.000367 0.024379 0.038958 -0.006187 0.000000 8 C 2 X -0.000973 -0.038958 -0.057668 0.010643 0.000000 9 C 2 Y 0.000155 0.006187 0.010643 0.007662 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009353 11 C 3 S 0.000001 0.037879 0.040573 0.047934 0.000000 12 C 3 S 0.037879 0.366690 0.251559 0.297198 0.000000 13 C 3 X -0.040573 -0.251559 -0.011906 -0.267609 0.000000 14 C 3 Y -0.047934 -0.297198 -0.267609 -0.101553 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214608 16 C 4 S 0.000000 0.001851 0.003327 -0.002660 0.000000 17 C 4 S 0.001851 0.061437 0.070565 -0.056428 0.000000 18 C 4 X -0.003327 -0.070565 -0.063763 0.071568 0.000000 19 C 4 Y 0.002660 0.056428 0.071568 -0.031493 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025737 21 C 5 S 0.000000 0.001805 0.003899 0.001465 0.000000 22 C 5 S 0.001805 0.060553 0.083506 0.031370 0.000000 23 C 5 X -0.003899 -0.083506 -0.101776 -0.047746 0.000000 24 C 5 Y -0.001465 -0.031370 -0.047746 0.007389 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025325 26 C 6 S 0.000001 0.037940 0.023481 -0.058354 0.000000 27 C 6 S 0.037940 0.367027 0.145442 -0.361447 0.000000 28 C 6 X -0.023481 -0.145442 0.139206 0.188034 0.000000 29 C 6 Y 0.058354 0.361447 0.188034 -0.252426 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214869 31 H 7 S 0.005588 0.099426 0.031152 0.124056 0.000000 32 H 8 S 0.000101 0.006821 0.007528 -0.008380 0.000000 33 H 9 S 0.000100 0.006800 0.009713 0.005643 0.000000 34 H 10 S 0.005483 0.098073 -0.008497 -0.126106 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000305 0.000661 -0.000114 0.000000 37 C 11 X 0.000000 -0.000661 -0.001351 0.000249 0.000000 38 C 11 Y 0.000000 0.000114 0.000249 0.000056 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000098 40 C 12 S 0.000000 0.029681 -0.048570 0.009545 0.000000 41 C 12 S 0.029681 0.318431 -0.346031 0.068002 0.000000 42 C 12 X 0.048570 0.346031 -0.301573 0.094345 0.000000 43 C 12 Y -0.009545 -0.068002 0.094345 0.159961 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178502 45 H 13 S 0.000000 0.000101 0.000200 -0.000079 0.000000 46 H 14 S 0.005128 0.093473 -0.095331 0.074862 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000009 0.000024 0.000001 0.000000 49 C 15 X 0.000000 -0.000024 -0.000061 -0.000002 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001280 -0.002976 -0.000720 0.000000 53 C 16 S 0.001280 0.049633 -0.072692 -0.017593 0.000000 54 C 16 X 0.002976 0.072692 -0.096412 -0.028251 0.000000 55 C 16 Y 0.000720 0.017593 -0.028251 0.013482 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020319 57 H 17 S 0.000000 0.000029 0.000063 0.000015 0.000000 58 H 18 S 0.000802 0.026010 -0.031268 -0.022798 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000067 0.005305 -0.008885 -0.000720 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001851 -0.003327 0.002660 0.000000 12 C 3 S 0.001851 0.061437 -0.070565 0.056428 0.000000 13 C 3 X 0.003327 0.070565 -0.063763 0.071568 0.000000 14 C 3 Y -0.002660 -0.056428 0.071568 -0.031493 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025737 16 C 4 S 0.000001 0.037879 -0.040573 -0.047934 0.000000 17 C 4 S 0.037879 0.366690 -0.251559 -0.297198 0.000000 18 C 4 X 0.040573 0.251559 -0.011906 -0.267609 0.000000 19 C 4 Y 0.047934 0.297198 -0.267609 -0.101553 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214608 21 C 5 S 0.000001 0.037940 -0.023481 0.058354 0.000000 22 C 5 S 0.037940 0.367027 -0.145442 0.361447 0.000000 23 C 5 X 0.023481 0.145442 0.139206 0.188034 0.000000 24 C 5 Y -0.058354 -0.361447 0.188034 -0.252426 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214869 26 C 6 S 0.000000 0.001805 -0.003899 -0.001465 0.000000 27 C 6 S 0.001805 0.060553 -0.083506 -0.031370 0.000000 28 C 6 X 0.003899 0.083506 -0.101776 -0.047746 0.000000 29 C 6 Y 0.001465 0.031370 -0.047746 0.007389 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025325 31 H 7 S 0.000101 0.006821 -0.007528 0.008380 0.000000 32 H 8 S 0.005588 0.099426 -0.031152 -0.124056 0.000000 33 H 9 S 0.005483 0.098073 0.008497 0.126106 0.000000 34 H 10 S 0.000100 0.006800 -0.009713 -0.005643 0.000000 35 C 11 S 0.000000 0.029681 0.048570 -0.009545 0.000000 36 C 11 S 0.029681 0.318431 0.346031 -0.068002 0.000000 37 C 11 X -0.048570 -0.346031 -0.301573 0.094345 0.000000 38 C 11 Y 0.009545 0.068002 0.094345 0.159961 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.178502 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000305 -0.000661 0.000114 0.000000 42 C 12 X 0.000000 0.000661 -0.001351 0.000249 0.000000 43 C 12 Y 0.000000 -0.000114 0.000249 0.000056 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000098 45 H 13 S 0.005128 0.093473 0.095331 -0.074862 0.000000 46 H 14 S 0.000000 0.000101 -0.000200 0.000079 0.000000 47 C 15 S 0.000000 0.001280 0.002976 0.000720 0.000000 48 C 15 S 0.001280 0.049633 0.072692 0.017593 0.000000 49 C 15 X -0.002976 -0.072692 -0.096412 -0.028251 0.000000 50 C 15 Y -0.000720 -0.017593 -0.028251 0.013482 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020319 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000009 -0.000024 -0.000001 0.000000 54 C 16 X 0.000000 0.000024 -0.000061 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000003 57 H 17 S 0.000802 0.026010 0.031268 0.022798 0.000000 58 H 18 S 0.000000 0.000029 -0.000063 -0.000015 0.000000 59 H 19 S 0.000067 0.005305 0.008885 0.000720 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y 0.000000 0.000000 0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000488 0.000457 -0.001195 0.000000 17 C 4 S 0.000488 0.028631 0.016301 -0.042627 0.000000 18 C 4 X -0.000457 -0.016301 0.001103 0.026223 0.000000 19 C 4 Y 0.001195 0.042627 0.026223 -0.057441 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.011131 21 C 5 S 0.000001 0.039172 0.064153 -0.010048 0.000000 22 C 5 S 0.039172 0.373771 0.389676 -0.061033 0.000000 23 C 5 X -0.064153 -0.389676 -0.315285 0.083857 0.000000 24 C 5 Y 0.010048 0.061033 0.083857 0.206984 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 118.5 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 137.8 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 85.96% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1303 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4264 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4264 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4834 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4834 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4834 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3297 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1365 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1365 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1333 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1333 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352633 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.22 , TOTAL = 119.7 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 1.23 , TOTAL = 139.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 86.08% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.1490477915 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777954580 -379.777954580 0.000101677 0.000044886 2 1 0 -379.777954669 -0.000000089 0.000071456 0.000013941 3 2 0 -379.777954677 -0.000000008 0.000017183 0.000006557 4 3 0 -379.777954677 -0.000000001 0.000001959 0.000000898 5 4 0 -379.777954677 0.000000000 0.000000644 0.000000194 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779546773 AFTER 5 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0409 -11.0408 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701356 0.701441 -0.010104 0.010517 0.004723 2 C 1 S 0.025729 0.025655 0.003795 -0.003743 0.003020 3 C 1 X 0.000870 0.000646 -0.002947 0.002935 0.000347 4 C 1 Y -0.000031 0.000012 0.000435 -0.000432 -0.003531 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701356 0.701441 0.010104 0.010517 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.51 , TOTAL = 120.2 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 139.6 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 94.58%, TOTAL = 86.11% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.2046977797 TWO ELECTRON ENERGY = 580.2776953110 NUCLEAR REPULSION ENERGY = 452.1490477915 ------------------ TOTAL ENERGY = -379.7779546773 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2776953110 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1789.0060265918 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1490477915 ------------------ TOTAL POTENTIAL ENERGY = -756.5792834893 TOTAL KINETIC ENERGY = 376.8013288121 VIRIAL RATIO (V/T) = 2.0078997223 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6493069259 BARE H ENERGY= -1412.2046977797 ELECTRONIC ENERGY = -831.9270023528 KINETIC ENERGY= 376.8013288121 N-N REPULSION= 452.1490477915 TOTAL ENERGY= -379.7779545613 SIGMA PART(1+2)= -749.2128057529 (K,V1,2)= 364.3090216943 -1614.5051743571 500.9833469099 PI PART(1+2)= -82.7141965999 (K,V1,2)= 12.4923071177 -174.5008522346 79.2943485170 SIGMA SKELETON, ERROR= -297.0637579614 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000460 2 1.001156 1.001346 -0.000236 -0.000216 -0.000460 3 -0.000464 -0.000566 0.000014 0.000042 0.148336 4 -0.000464 -0.000566 0.000014 0.000042 0.148336 5 -0.000453 -0.000549 0.000007 0.000032 0.852626 6 -0.000453 -0.000549 0.000007 0.000032 0.852626 7 0.000001 0.000000 0.000000 0.000000 -0.000081 8 0.000001 0.000000 0.000000 0.000000 -0.000081 9 0.000000 0.000000 0.000000 0.000000 -0.000424 10 0.000000 0.000000 0.000000 0.000000 -0.000424 11 -0.000241 -0.000232 1.000409 1.000336 0.000002 12 -0.000241 -0.000232 1.000409 1.000336 0.000002 13 0.000001 0.000001 -0.000493 -0.000493 0.000000 14 0.000001 0.000001 -0.000493 -0.000493 0.000000 15 0.000001 0.000001 0.000301 0.000301 0.000002 16 0.000001 0.000001 0.000301 0.000301 0.000002 17 0.000000 0.000000 -0.000001 -0.000001 0.000000 18 0.000000 0.000000 -0.000001 -0.000001 0.000000 19 0.000000 0.000000 -0.000001 -0.000001 0.000000 20 0.000000 0.000000 -0.000001 -0.000001 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000613 -0.000448 -0.000499 0.000001 0.000001 2 -0.000613 -0.000448 -0.000499 0.000001 0.000001 3 0.081045 0.852584 0.919960 0.000000 0.000000 4 0.081045 0.852584 0.919960 0.000000 0.000000 5 0.920028 0.148299 0.080984 0.000003 0.000003 6 0.920028 0.148299 0.080984 0.000003 0.000003 7 -0.000053 -0.000400 -0.000441 0.000000 0.000000 8 -0.000053 -0.000400 -0.000441 0.000000 0.000000 9 -0.000469 -0.000060 -0.000027 0.000000 0.000000 10 -0.000469 -0.000060 -0.000027 0.000000 0.000000 11 0.000059 0.000025 0.000023 0.000296 0.000295 12 0.000059 0.000025 0.000023 0.000296 0.000295 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000675 1.000675 16 0.000002 0.000001 0.000000 1.000675 1.000675 17 0.000000 0.000000 0.000000 -0.000487 -0.000487 18 0.000000 0.000000 0.000000 -0.000487 -0.000487 19 0.000000 0.000000 0.000000 -0.000489 -0.000489 20 0.000000 0.000000 0.000000 -0.000489 -0.000489 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315803 0.257208 0.056128 0.101441 0.242566 2 0.315803 0.257208 0.056128 0.101441 0.242566 3 0.276929 0.062832 0.052680 0.414310 0.097410 4 0.276929 0.062832 0.052680 0.414310 0.097410 5 0.276485 0.071532 0.047704 0.357651 0.149291 6 0.276485 0.071532 0.047704 0.357651 0.149291 7 0.017232 0.005228 0.002951 0.062843 0.006589 8 0.017232 0.005228 0.002951 0.062843 0.006589 9 0.017339 0.007013 0.001397 0.052382 0.016564 10 0.017339 0.007013 0.001397 0.052382 0.016564 11 0.068361 0.327604 0.362765 0.005044 0.151203 12 0.068361 0.327604 0.362765 0.005044 0.151203 13 0.005457 0.034436 0.039858 0.000710 0.008100 14 0.005457 0.034436 0.039858 0.000710 0.008100 15 0.019708 0.199122 0.359917 0.004005 0.252510 16 0.019708 0.199122 0.359917 0.004005 0.252510 17 0.001747 0.019176 0.037595 0.001223 0.031630 18 0.001747 0.019176 0.037595 0.001223 0.031630 19 0.000939 0.015849 0.039005 0.000391 0.044137 20 0.000939 0.015849 0.039005 0.000391 0.044137 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200518 0.232302 0.085862 0.123512 0.092778 2 0.200518 0.232302 0.085862 0.123512 0.092778 3 0.136206 0.273069 0.040278 0.165080 0.143834 4 0.136206 0.273069 0.040278 0.165080 0.143834 5 0.160351 0.231492 0.043322 0.220876 0.099590 6 0.160351 0.231492 0.043322 0.220876 0.099590 7 0.002092 0.128389 0.008057 0.040461 0.066839 8 0.002092 0.128389 0.008057 0.040461 0.066839 9 0.057154 0.029415 0.010999 0.112568 0.033884 10 0.057154 0.029415 0.010999 0.112568 0.033884 11 0.171856 0.038645 0.255278 0.087416 0.193470 12 0.171856 0.038645 0.255278 0.087416 0.193470 13 0.032776 0.004274 0.125244 0.053969 0.077575 14 0.032776 0.004274 0.125244 0.053969 0.077575 15 0.145243 0.039560 0.246090 0.115440 0.175984 16 0.145243 0.039560 0.246090 0.115440 0.175984 17 0.049546 0.002321 0.114738 0.040844 0.114465 18 0.049546 0.002321 0.114738 0.040844 0.114465 19 0.044258 0.020533 0.070133 0.039834 0.001582 20 0.044258 0.020533 0.070133 0.039834 0.001582 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126368 0.106859 0.211407 0.007463 0.036004 2 0.126368 0.106859 0.211407 0.007463 0.036004 3 0.125839 0.217294 0.044000 0.026781 0.346619 4 0.125839 0.217294 0.044000 0.026781 0.346619 5 0.096118 0.184350 0.209103 0.064683 0.256530 6 0.096118 0.184350 0.209103 0.064683 0.256530 7 0.027813 0.162439 0.005742 0.000023 0.183436 8 0.027813 0.162439 0.005742 0.000023 0.183436 9 0.009707 0.161474 0.059829 0.036076 0.136575 10 0.009707 0.161474 0.059829 0.036076 0.136575 11 0.205387 0.056868 0.100115 0.222732 0.012788 12 0.205387 0.056868 0.100115 0.222732 0.012788 13 0.082033 0.001882 0.000265 0.071170 0.000339 14 0.082033 0.001882 0.000265 0.071170 0.000339 15 0.196858 0.073755 0.206630 0.361771 0.018353 16 0.196858 0.073755 0.206630 0.361771 0.018353 17 0.014780 0.009742 0.137333 0.000598 0.008662 18 0.014780 0.009742 0.137333 0.000598 0.008662 19 0.115098 0.025337 0.025576 0.208704 0.000693 20 0.115098 0.025337 0.025576 0.208704 0.000693 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.161077 0.027106 0.333657 0.178418 0.241102 2 0.161077 0.027106 0.333657 0.178418 0.241102 3 0.167953 0.099831 0.279324 0.015208 0.234164 4 0.167953 0.099831 0.279324 0.015208 0.234164 5 0.118262 0.067105 0.278144 0.047190 0.172838 6 0.118262 0.067105 0.278144 0.047190 0.172838 7 0.000235 0.062299 0.000000 0.004429 0.047838 8 0.000235 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0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005619 60 H 20 S -0.010147 -0.014961 -0.000683 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607959 47 C 15 S 0.000000 2.070647 48 C 15 S 0.000000 -0.051567 0.779678 49 C 15 X 0.000000 0.000000 0.000000 0.614199 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617770 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011718 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001612 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016306 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006885 0.137995 0.007652 0.253601 58 H 18 S 0.002153 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006920 0.140876 0.236699 0.023718 60 H 20 S -0.005619 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820132 52 C 16 S 0.000000 2.070647 53 C 16 S 0.000000 -0.051567 0.779678 54 C 16 X 0.000000 0.000000 0.000000 0.614199 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617770 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006885 0.137995 0.007652 0.253601 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006920 0.140876 0.236699 0.023718 56 57 58 59 60 56 C 16 Z 0.820132 57 H 17 S 0.000000 0.597479 58 H 18 S 0.000000 0.000000 0.597479 59 H 19 S 0.000000 -0.024504 0.000000 0.595512 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595512 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12309 1.02528 3 C 1 X 0.93645 0.98162 4 C 1 Y 0.95391 1.00641 5 C 1 Z 0.99110 0.99022 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12309 1.02528 8 C 2 X 0.93645 0.98162 9 C 2 Y 0.95391 1.00641 10 C 2 Z 0.99110 0.99022 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13321 1.02150 13 C 3 X 0.95936 1.01262 14 C 3 Y 0.97416 1.00955 15 C 3 Z 1.00299 1.00329 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13321 1.02150 18 C 4 X 0.95936 1.01262 19 C 4 Y 0.97416 1.00955 20 C 4 Z 1.00299 1.00329 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13127 1.01931 23 C 5 X 0.96757 1.01449 24 C 5 Y 0.96987 1.01125 25 C 5 Z 1.00230 1.00268 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13127 1.01931 28 C 6 X 0.96757 1.01449 29 C 6 Y 0.96987 1.01125 30 C 6 Z 1.00230 1.00268 31 H 7 S 0.93885 0.97057 32 H 8 S 0.93885 0.97057 33 H 9 S 0.93664 0.96835 34 H 10 S 0.93664 0.96835 35 C 11 S 1.99289 1.98687 36 C 11 S 1.13880 1.02604 37 C 11 X 0.94412 0.99436 38 C 11 Y 0.98759 1.02288 39 C 11 Z 0.99364 0.99306 40 C 12 S 1.99289 1.98687 41 C 12 S 1.13880 1.02604 42 C 12 X 0.94412 0.99436 43 C 12 Y 0.98759 1.02288 44 C 12 Z 0.99364 0.99306 45 H 13 S 0.93920 0.97106 46 H 14 S 0.93920 0.97106 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98972 1.02930 50 C 15 Y 0.99099 1.02757 51 C 15 Z 1.00997 1.01075 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98972 1.02930 55 C 16 Y 0.99099 1.02757 56 C 16 Z 1.00997 1.01075 57 H 17 S 0.93769 0.96726 58 H 18 S 0.93769 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7589827 2 -0.0104825 4.7589827 3 0.5032198 -0.0294589 4.7810392 4 -0.0294589 0.5032198 -0.0122113 4.7810392 5 -0.0292481 0.5020870 0.5156851 -0.0334276 4.7772198 6 0.5020870 -0.0292481 -0.0334276 0.5156851 -0.0115563 7 -0.0263739 0.0014143 0.3949087 0.0000421 -0.0263294 8 0.0014143 -0.0263739 0.0000421 0.3949087 0.0014383 9 0.0014160 -0.0254536 -0.0265212 0.0014426 0.3950085 10 -0.0254536 0.0014160 0.0014426 -0.0265212 0.0000341 11 0.0000153 0.4045409 0.0007958 -0.0296846 -0.0247322 12 0.4045409 0.0000153 -0.0296846 0.0007958 0.0008695 13 -0.0000008 -0.0264603 -0.0000180 -0.0040333 0.0010872 14 -0.0264603 -0.0000008 -0.0040333 -0.0000180 0.0000239 15 0.0000001 -0.0247208 0.0000135 0.0007163 -0.0037166 16 -0.0247208 0.0000001 0.0007163 0.0000135 -0.0000076 17 -0.0000003 -0.0036076 -0.0000084 0.0000139 -0.0006800 18 -0.0036076 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013584 0.0000001 -0.0000167 0.0000141 20 0.0013584 0.0000000 -0.0000167 0.0000001 0.0000001 6 7 8 9 10 6 4.7772198 7 0.0014383 0.6016281 8 -0.0263294 0.0000020 0.6016281 9 0.0000341 -0.0041738 -0.0000364 0.5992758 10 0.3950085 -0.0000364 -0.0041738 0.0000021 0.5992758 11 0.0008695 -0.0000150 -0.0042168 -0.0031575 -0.0000161 12 -0.0247322 -0.0042168 -0.0000150 -0.0000161 -0.0031575 13 0.0000239 0.0000004 0.0005217 0.0000205 -0.0000014 14 0.0010872 0.0005217 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007786 0.0000001 16 -0.0037166 0.0000373 0.0000001 0.0000001 -0.0007786 17 -0.0000005 0.0000023 0.0000008 -0.0004051 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004051 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669144 12 0.0000001 4.7669144 13 0.3929990 0.0000000 0.6079592 14 0.0000000 0.3929990 0.0000000 0.6079592 15 0.6034497 0.0000000 -0.0294345 0.0000000 4.7992930 16 0.0000000 0.6034497 0.0000000 -0.0294345 0.0000000 17 -0.0251160 0.0000000 0.0021527 0.0000000 0.3923627 18 0.0000000 -0.0251160 0.0000000 0.0021527 0.0000000 19 -0.0256063 0.0000000 -0.0056187 0.0000000 0.3943721 20 0.0000000 -0.0256063 0.0000000 -0.0056187 0.0000000 16 17 18 19 20 16 4.7992930 17 0.0000000 0.5974794 18 0.3923627 0.0000000 0.5974794 19 0.0000000 -0.0245037 0.0000000 0.5955122 20 0.3943721 0.0000000 -0.0245037 0.0000000 0.5955122 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997228 5.989836 1 C 5.997228 0.002772 5.989836 0.010164 2 C 5.997228 5.989836 2 C 5.997228 0.002772 5.989836 0.010164 3 C 6.062497 6.033749 3 C 6.062497 -0.062497 6.033749 -0.033749 4 C 6.062497 6.033749 4 C 6.062497 -0.062497 6.033749 -0.033749 5 C 6.063769 6.034476 5 C 6.063769 -0.063769 6.034476 -0.034476 6 C 6.063769 6.034476 6 C 6.063769 -0.063769 6.034476 -0.034476 7 H 0.938848 0.970573 7 H 0.938848 0.061152 0.970573 0.029427 8 H 0.938848 0.970573 8 H 0.938848 0.061152 0.970573 0.029427 9 H 0.936645 0.968349 9 H 0.936645 0.063355 0.968349 0.031651 10 H 0.936645 0.968349 10 H 0.936645 0.063355 0.968349 0.031651 11 C 6.057040 6.023196 11 C 6.057040 -0.057040 6.023196 -0.023196 12 C 6.057040 6.023196 12 C 6.057040 -0.057040 6.023196 -0.023196 13 H 0.939198 0.971055 13 H 0.939198 0.060802 0.971055 0.028945 14 H 0.939198 0.971055 14 H 0.939198 0.060802 0.971055 0.028945 15 C 6.131587 6.075359 15 C 6.131587 -0.131587 6.075359 -0.075359 16 C 6.131587 6.075359 16 C 6.131587 -0.131587 6.075359 -0.075359 17 H 0.937690 0.967255 17 H 0.937690 0.062310 0.967255 0.032745 18 H 0.937690 0.967255 18 H 0.937690 0.062310 0.967255 0.032745 19 H 0.935498 0.966153 19 H 0.935498 0.064502 0.966153 0.033847 20 H 0.935498 0.966153 20 H 0.935498 0.064502 0.966153 0.033847 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.05 , TOTAL = 120.3 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 139.7 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 71.53%, TOTAL = 86.11% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 120.3 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 139.7 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.11% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.62 , TOTAL = 120.9 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.62 , TOTAL = 140.3 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.17% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22552 BLOCKS, COMPUTED 31758 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.62 , TOTAL = 123.5 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 2.80 , TOTAL = 143.1 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 93.71%, TOTAL = 86.31% NSERCH= 22 ENERGY= -379.7779547 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000266 -0.0000174 0.0000000 2 C 6.0 0.0000266 0.0000174 0.0000000 3 C 6.0 -0.0000787 0.0000168 0.0000000 4 C 6.0 0.0000787 -0.0000168 0.0000000 5 C 6.0 -0.0000383 -0.0000770 0.0000000 6 C 6.0 0.0000383 0.0000770 0.0000000 7 H 1.0 -0.0000676 -0.0000096 0.0000000 8 H 1.0 0.0000676 0.0000096 0.0000000 9 H 1.0 -0.0001553 -0.0000633 0.0000000 10 H 1.0 0.0001553 0.0000633 0.0000000 11 C 6.0 0.0000351 -0.0000407 0.0000000 12 C 6.0 -0.0000351 0.0000407 0.0000000 13 H 1.0 -0.0000550 -0.0000284 0.0000000 14 H 1.0 0.0000550 0.0000284 0.0000000 15 C 6.0 -0.0000582 -0.0001025 0.0000000 16 C 6.0 0.0000582 0.0001025 0.0000000 17 H 1.0 -0.0000725 -0.0000015 0.0000000 18 H 1.0 0.0000725 0.0000015 0.0000000 19 H 1.0 0.0000098 0.0000171 0.0000000 20 H 1.0 -0.0000098 -0.0000171 0.0000000 MAXIMUM GRADIENT = 0.0001553 RMS GRADIENT = 0.0000496 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000015157 PREDICTED ENERGY CHANGE WAS -0.0000012022 RATIO= 1.261 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002159 RADIUS OF STEP TAKEN= 0.00216 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 23 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... 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END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.13 , TOTAL = 123.6 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 143.2 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.33% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34858 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 273 II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4813 II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1560 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1301 II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4262 II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4262 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4830 II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4830 II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4830 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3292 II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1349 II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1349 II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1317 II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1317 SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352613 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 1.28 , TOTAL = 124.9 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 1.61 , TOTAL = 144.8 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 79.62%, TOTAL = 86.25% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 452.1260015063 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 37037 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -379.777955078 -379.777955078 0.000050226 0.000022001 2 1 0 -379.777955100 -0.000000023 0.000024695 0.000005735 3 2 0 -379.777955102 -0.000000002 0.000009590 0.000003089 4 3 0 -379.777955102 0.000000000 0.000001110 0.000000742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -379.7779551023 AFTER 4 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0409 -11.0409 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701357 0.701441 -0.010102 0.010514 0.004791 2 C 1 S 0.025727 0.025653 0.003794 -0.003742 0.003065 3 C 1 X 0.000870 0.000645 -0.002946 0.002934 0.000362 4 C 1 Y -0.000032 0.000011 0.000435 -0.000432 -0.003525 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701357 0.701441 0.010102 0.010514 -0.004791 7 C 2 S -0.025727 0.025653 -0.003794 -0.003742 -0.003065 8 C 2 X 0.000870 -0.000645 -0.002946 -0.002934 0.000362 9 C 2 Y -0.000032 -0.000011 0.000435 0.000432 -0.003525 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.008929 0.006333 0.002638 -0.004588 0.266718 12 C 3 S -0.004924 -0.004775 0.000029 -0.000148 0.004873 13 C 3 X 0.002018 0.002040 -0.000032 0.000007 -0.002677 14 C 3 Y 0.002459 0.002522 -0.000005 0.000069 0.000184 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.008929 0.006333 -0.002638 -0.004588 -0.266718 17 C 4 S 0.004924 -0.004775 -0.000029 -0.000148 -0.004873 18 C 4 X 0.002018 -0.002040 -0.000032 -0.000007 -0.002677 19 C 4 Y 0.002459 -0.002522 -0.000005 -0.000069 0.000184 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.009176 0.006698 -0.001917 -0.004015 0.649019 22 C 5 S 0.004882 -0.004703 0.000049 -0.000054 0.022049 23 C 5 X 0.001136 -0.001157 -0.000006 0.000025 0.000544 24 C 5 Y -0.002947 0.002988 0.000016 0.000065 -0.000841 25 C 5 Z 0.000000 0.000000 0.000000 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END OF RHF CALCULATION ...... CPU TIME: STEP = 0.42 , TOTAL = 125.3 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.45 , TOTAL = 145.3 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 93.47%, TOTAL = 86.27% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.1596496921 TWO ELECTRON ENERGY = 580.2556930835 NUCLEAR REPULSION ENERGY = 452.1260015063 ------------------ TOTAL ENERGY = -379.7779551023 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2556930835 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9595523775 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015063 ------------------ TOTAL POTENTIAL ENERGY = -756.5778577877 TOTAL KINETIC ENERGY = 376.7999026854 VIRIAL RATIO (V/T) = 2.0079035382 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6482710578 BARE H ENERGY= -1412.1596496921 ELECTRONIC ENERGY = -831.9039603749 KINETIC ENERGY= 376.7999026854 N-N REPULSION= 452.1260015063 TOTAL ENERGY= -379.7779588686 SIGMA PART(1+2)= -749.1929139135 (K,V1,2)= 364.3075192059 -1614.4646951238 500.9642620045 PI PART(1+2)= -82.7110464614 (K,V1,2)= 12.4923834796 -174.4948572537 79.2914273127 SIGMA SKELETON, ERROR= -297.0669124072 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5182992 5184822 5186592 5186652 5188422 5188482 5190252 5190312 LAST = 5190912 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5182992 5184822 5185032 5186862 5186922 5186942 5187022 5188852 5188912 5188932 LAST = 5190332 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000459 2 1.001156 1.001346 -0.000236 -0.000216 -0.000459 3 -0.000465 -0.000566 0.000014 0.000042 0.143957 4 -0.000465 -0.000566 0.000014 0.000042 0.143957 5 -0.000453 -0.000549 0.000007 0.000032 0.857004 6 -0.000453 -0.000549 0.000007 0.000032 0.857004 7 0.000001 0.000000 0.000000 0.000000 -0.000079 8 0.000001 0.000000 0.000000 0.000000 -0.000079 9 0.000000 0.000000 0.000000 0.000000 -0.000426 10 0.000000 0.000000 0.000000 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0.000039 0.000022 0.000000 41 C 12 S 0.000019 -0.002335 -0.004033 -0.001894 0.000000 42 C 12 X 0.000039 -0.003503 -0.003330 -0.003513 0.000000 43 C 12 Y 0.000025 -0.002536 -0.001775 -0.001102 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000880 45 H 13 S 0.000000 0.000009 0.000017 -0.000001 0.000000 46 H 14 S -0.000001 0.000346 0.000224 0.000519 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000001 -0.000002 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000001 0.000003 0.000000 0.000000 53 C 16 S 0.000001 -0.000407 -0.000702 -0.000028 0.000000 54 C 16 X 0.000003 -0.000604 -0.000719 -0.000075 0.000000 55 C 16 Y 0.000000 -0.000060 -0.000185 -0.000100 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000846 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000003 -0.000263 -0.000272 -0.000147 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000007 0.000015 -0.000007 0.000000 31 32 33 34 35 31 H 7 S 0.601662 32 H 8 S 0.000002 0.601662 33 H 9 S -0.004173 -0.000036 0.599259 34 H 10 S -0.000036 -0.004173 0.000002 0.599259 35 C 11 S 0.000000 0.000018 0.000010 0.000000 2.070863 36 C 11 S -0.000004 -0.001951 -0.001269 -0.000005 -0.052473 37 C 11 X -0.000009 -0.001960 -0.001028 -0.000012 0.000000 38 C 11 Y -0.000002 -0.000319 -0.000870 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000018 0.000000 0.000000 0.000010 0.000000 41 C 12 S -0.001951 -0.000004 -0.000005 -0.001269 0.000000 42 C 12 X -0.001960 -0.000009 -0.000012 -0.001028 0.000000 43 C 12 Y -0.000319 -0.000002 0.000001 -0.000870 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000522 0.000021 -0.000001 -0.006737 46 H 14 S 0.000522 0.000000 -0.000001 0.000021 0.000000 47 C 15 S 0.000000 0.000000 0.000004 0.000000 0.000000 48 C 15 S 0.000000 0.000011 -0.000389 0.000000 -0.003398 49 C 15 X 0.000000 0.000021 0.000200 0.000000 -0.005222 50 C 15 Y 0.000000 0.000005 -0.000594 0.000000 -0.003992 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000004 0.000000 53 C 16 S 0.000011 0.000000 0.000000 -0.000389 0.000000 54 C 16 X 0.000021 0.000000 0.000000 0.000200 0.000000 55 C 16 Y 0.000005 0.000000 0.000000 -0.000594 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000002 0.000001 -0.000406 0.000000 0.000153 58 H 18 S 0.000001 0.000002 0.000000 -0.000406 0.000000 59 H 19 S 0.000000 -0.000002 -0.000011 0.000000 0.000184 60 H 20 S -0.000002 0.000000 0.000000 -0.000011 0.000000 36 37 38 39 40 36 C 11 S 0.798785 37 C 11 X 0.000000 0.599368 38 C 11 Y 0.000000 0.000000 0.622408 39 C 11 Z 0.000000 0.000000 0.000000 0.780470 40 C 12 S 0.000000 0.000000 0.000000 0.000000 2.070863 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.052473 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.135987 0.013682 0.250044 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006737 47 C 15 S -0.003380 -0.004887 -0.004382 0.000000 0.000000 48 C 15 S 0.042290 0.061736 0.060652 0.000000 0.000000 49 C 15 X 0.070346 0.015934 0.068076 0.000000 0.000000 50 C 15 Y 0.051988 0.063489 0.001930 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192250 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003398 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005222 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003992 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008369 -0.001682 -0.015221 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000153 59 H 19 S -0.010147 -0.014958 -0.000683 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000184 41 42 43 44 45 41 C 12 S 0.798785 42 C 12 X 0.000000 0.599368 43 C 12 Y 0.000000 0.000000 0.622408 44 C 12 Z 0.000000 0.000000 0.000000 0.780470 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607993 46 H 14 S 0.135987 0.013682 0.250044 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000202 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011724 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001613 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016309 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003380 -0.004887 -0.004382 0.000000 0.000000 53 C 16 S 0.042290 0.061736 0.060652 0.000000 0.000000 54 C 16 X 0.070346 0.015934 0.068076 0.000000 0.000000 55 C 16 Y 0.051988 0.063489 0.001930 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192250 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002153 58 H 18 S -0.008369 -0.001682 -0.015221 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005621 60 H 20 S -0.010147 -0.014958 -0.000683 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607993 47 C 15 S 0.000000 2.070646 48 C 15 S 0.000000 -0.051567 0.779683 49 C 15 X 0.000000 0.000000 0.000000 0.614184 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617768 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011724 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001613 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016309 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006886 0.137993 0.007649 0.253615 58 H 18 S 0.002153 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006921 0.140886 0.236685 0.023726 60 H 20 S -0.005621 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820174 52 C 16 S 0.000000 2.070646 53 C 16 S 0.000000 -0.051567 0.779683 54 C 16 X 0.000000 0.000000 0.000000 0.614184 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617768 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006886 0.137993 0.007649 0.253615 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006921 0.140886 0.236685 0.023726 56 57 58 59 60 56 C 16 Z 0.820174 57 H 17 S 0.000000 0.597477 58 H 18 S 0.000000 0.000000 0.597477 59 H 19 S 0.000000 -0.024504 0.000000 0.595508 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595508 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12316 1.02535 3 C 1 X 0.93640 0.98157 4 C 1 Y 0.95387 1.00638 5 C 1 Z 0.99112 0.99023 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12316 1.02535 8 C 2 X 0.93640 0.98157 9 C 2 Y 0.95387 1.00638 10 C 2 Z 0.99112 0.99023 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13325 1.02155 13 C 3 X 0.95933 1.01259 14 C 3 Y 0.97413 1.00952 15 C 3 Z 1.00300 1.00330 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13325 1.02155 18 C 4 X 0.95933 1.01259 19 C 4 Y 0.97413 1.00952 20 C 4 Z 1.00300 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13132 1.01937 23 C 5 X 0.96755 1.01446 24 C 5 Y 0.96984 1.01123 25 C 5 Z 1.00228 1.00265 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13132 1.01937 28 C 6 X 0.96755 1.01446 29 C 6 Y 0.96984 1.01123 30 C 6 Z 1.00228 1.00265 31 H 7 S 0.93886 0.97059 32 H 8 S 0.93886 0.97059 33 H 9 S 0.93664 0.96834 34 H 10 S 0.93664 0.96834 35 C 11 S 1.99289 1.98686 36 C 11 S 1.13886 1.02610 37 C 11 X 0.94409 0.99432 38 C 11 Y 0.98757 1.02286 39 C 11 Z 0.99361 0.99304 40 C 12 S 1.99289 1.98686 41 C 12 S 1.13886 1.02610 42 C 12 X 0.94409 0.99432 43 C 12 Y 0.98757 1.02286 44 C 12 Z 0.99361 0.99304 45 H 13 S 0.93922 0.97107 46 H 14 S 0.93922 0.97107 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98971 1.02929 50 C 15 Y 0.99099 1.02757 51 C 15 Z 1.01000 1.01078 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98971 1.02929 55 C 16 Y 0.99099 1.02757 56 C 16 Z 1.01000 1.01078 57 H 17 S 0.93769 0.96726 58 H 18 S 0.93769 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590057 2 -0.0104812 4.7590057 3 0.5032030 -0.0294752 4.7810574 4 -0.0294752 0.5032030 -0.0122144 4.7810574 5 -0.0292267 0.5020562 0.5156613 -0.0334142 4.7772335 6 0.5020562 -0.0292267 -0.0334142 0.5156613 -0.0115390 7 -0.0263674 0.0014148 0.3948866 0.0000421 -0.0263380 8 0.0014148 -0.0263674 0.0000421 0.3948866 0.0014375 9 0.0014145 -0.0254423 -0.0265076 0.0014413 0.3949927 10 -0.0254423 0.0014145 0.0014413 -0.0265076 0.0000340 11 0.0000153 0.4045086 0.0007960 -0.0296609 -0.0247387 12 0.4045086 0.0000153 -0.0296609 0.0007960 0.0008684 13 -0.0000008 -0.0264471 -0.0000180 -0.0040258 0.0010868 14 -0.0264471 -0.0000008 -0.0040258 -0.0000180 0.0000238 15 0.0000001 -0.0247071 0.0000135 0.0007154 -0.0037162 16 -0.0247071 0.0000001 0.0007154 0.0000135 -0.0000076 17 -0.0000003 -0.0036048 -0.0000084 0.0000139 -0.0006800 18 -0.0036048 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013575 0.0000001 -0.0000166 0.0000141 20 0.0013575 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7772335 7 0.0014375 0.6016621 8 -0.0263380 0.0000020 0.6016621 9 0.0000340 -0.0041727 -0.0000364 0.5992588 10 0.3949927 -0.0000364 -0.0041727 0.0000021 0.5992588 11 0.0008684 -0.0000150 -0.0042119 -0.0031566 -0.0000161 12 -0.0247387 -0.0042119 -0.0000150 -0.0000161 -0.0031566 13 0.0000238 0.0000004 0.0005221 0.0000205 -0.0000014 14 0.0010868 0.0005221 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007791 0.0000001 16 -0.0037162 0.0000373 0.0000001 0.0000001 -0.0007791 17 -0.0000005 0.0000023 0.0000008 -0.0004055 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004055 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669482 12 0.0000001 4.7669482 13 0.3929758 0.0000000 0.6079931 14 0.0000000 0.3929758 0.0000000 0.6079931 15 0.6034306 0.0000000 -0.0294450 0.0000000 4.7993223 16 0.0000000 0.6034306 0.0000000 -0.0294450 0.0000000 17 -0.0251188 0.0000000 0.0021531 0.0000000 0.3923708 18 0.0000000 -0.0251188 0.0000000 0.0021531 0.0000000 19 -0.0256039 0.0000000 -0.0056209 0.0000000 0.3943761 20 0.0000000 -0.0256039 0.0000000 -0.0056209 0.0000000 16 17 18 19 20 16 4.7993223 17 0.0000000 0.5974765 18 0.3923708 0.0000000 0.5974765 19 0.0000000 -0.0245045 0.0000000 0.5955076 20 0.3943761 0.0000000 -0.0245045 0.0000000 0.5955076 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997223 5.989834 1 C 5.997223 0.002777 5.989834 0.010166 2 C 5.997223 5.989834 2 C 5.997223 0.002777 5.989834 0.010166 3 C 6.062490 6.033746 3 C 6.062490 -0.062490 6.033746 -0.033746 4 C 6.062490 6.033746 4 C 6.062490 -0.062490 6.033746 -0.033746 5 C 6.063747 6.034456 5 C 6.063747 -0.063747 6.034456 -0.034456 6 C 6.063747 6.034456 6 C 6.063747 -0.063747 6.034456 -0.034456 7 H 0.938864 0.970585 7 H 0.938864 0.061136 0.970585 0.029415 8 H 0.938864 0.970585 8 H 0.938864 0.061136 0.970585 0.029415 9 H 0.936635 0.968336 9 H 0.936635 0.063365 0.968336 0.031664 10 H 0.936635 0.968336 10 H 0.936635 0.063365 0.968336 0.031664 11 C 6.057021 6.023178 11 C 6.057021 -0.057021 6.023178 -0.023178 12 C 6.057021 6.023178 12 C 6.057021 -0.057021 6.023178 -0.023178 13 H 0.939217 0.971069 13 H 0.939217 0.060783 0.971069 0.028931 14 H 0.939217 0.971069 14 H 0.939217 0.060783 0.971069 0.028931 15 C 6.131611 6.075384 15 C 6.131611 -0.131611 6.075384 -0.075384 16 C 6.131611 6.075384 16 C 6.131611 -0.131611 6.075384 -0.075384 17 H 0.937695 0.967261 17 H 0.937695 0.062305 0.967261 0.032739 18 H 0.937695 0.967261 18 H 0.937695 0.062305 0.967261 0.032739 19 H 0.935496 0.966150 19 H 0.935496 0.064504 0.966150 0.033850 20 H 0.935496 0.966150 20 H 0.935496 0.064504 0.966150 0.033850 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5182992 IEMW = 5188482 IDENSA = 5189157 IDENSB = 5190987 LAST = 5192816 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.06 , TOTAL = 125.4 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 145.3 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.28% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 125.4 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 145.3 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.28% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.61 , TOTAL = 126.0 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.61 , TOTAL = 146.0 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.34% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 22554 BLOCKS, COMPUTED 31756 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.54 , TOTAL = 128.6 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 2.57 , TOTAL = 148.5 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 86.56% NSERCH= 23 ENERGY= -379.7779551 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000183 -0.0000190 0.0000000 2 C 6.0 -0.0000183 0.0000190 0.0000000 3 C 6.0 -0.0000319 -0.0000236 0.0000000 4 C 6.0 0.0000319 0.0000236 0.0000000 5 C 6.0 0.0000093 -0.0000093 0.0000000 6 C 6.0 -0.0000093 0.0000093 0.0000000 7 H 1.0 -0.0000569 0.0000418 0.0000000 8 H 1.0 0.0000569 -0.0000418 0.0000000 9 H 1.0 -0.0000864 0.0000148 0.0000000 10 H 1.0 0.0000864 -0.0000148 0.0000000 11 C 6.0 0.0000239 -0.0000008 0.0000000 12 C 6.0 -0.0000239 0.0000008 0.0000000 13 H 1.0 -0.0000111 -0.0000702 0.0000000 14 H 1.0 0.0000111 0.0000702 0.0000000 15 C 6.0 0.0000208 -0.0000186 0.0000000 16 C 6.0 -0.0000208 0.0000186 0.0000000 17 H 1.0 -0.0000700 -0.0000602 0.0000000 18 H 1.0 0.0000700 0.0000602 0.0000000 19 H 1.0 0.0000132 0.0000176 0.0000000 20 H 1.0 -0.0000132 -0.0000176 0.0000000 MAXIMUM GRADIENT = 0.0000864 RMS GRADIENT = 0.0000319 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** divinylbenzene COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 19 H 6.2694386 3.4907942 5.5037275 4.5838909 20 H 3.4907942 6.2694386 4.5838909 5.5037275 C C H H 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 15 C 3.0464175 4.9269685 5.0895241 3.9912274 16 C 4.9269685 3.0464175 3.9912274 5.0895241 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 19 H 4.1262358 5.8574752 6.1663210 4.6464823 20 H 5.8574752 4.1262358 4.6464823 6.1663210 H H C C 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * H H C C 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 5 C 3.4577062 4.0108270 3.0464175 4.9269685 6 C 4.0108270 3.4577062 4.9269685 3.0464175 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * H H H H 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.1848583 4.1635763 4.5838909 5.5037275 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 4.6218717 4.6687202 6.1663210 4.6464823 8 H 4.6687202 4.6218717 4.6464823 6.1663210 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 452.1260015063 ELECTRONIC ENERGY = -831.9039566085 TOTAL ENERGY = -379.7779551023 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0409 -11.0409 -11.0324 -11.0324 -11.0289 BU AG BU AG BU 1 C 1 S 0.701357 0.701441 -0.010102 0.010514 0.004791 2 C 1 S 0.025727 0.025653 0.003794 -0.003742 0.003065 3 C 1 X 0.000870 0.000645 -0.002946 0.002934 0.000362 4 C 1 Y -0.000032 0.000011 0.000435 -0.000432 -0.003525 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.701357 0.701441 0.010102 0.010514 -0.004791 7 C 2 S -0.025727 0.025653 -0.003794 -0.003742 -0.003065 8 C 2 X 0.000870 -0.000645 -0.002946 -0.002934 0.000362 9 C 2 Y -0.000032 -0.000011 0.000435 0.000432 -0.003525 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.008929 0.006333 0.002638 -0.004588 0.266718 12 C 3 S -0.004924 -0.004775 0.000029 -0.000148 0.004873 13 C 3 X 0.002018 0.002040 -0.000032 0.000007 -0.002677 14 C 3 Y 0.002459 0.002522 -0.000005 0.000069 0.000184 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.008929 0.006333 -0.002638 -0.004588 -0.266718 17 C 4 S 0.004924 -0.004775 -0.000029 -0.000148 -0.004873 18 C 4 X 0.002018 -0.002040 -0.000032 -0.000007 -0.002677 19 C 4 Y 0.002459 -0.002522 -0.000005 -0.000069 0.000184 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.009176 0.006698 -0.001917 -0.004015 0.649019 22 C 5 S 0.004882 -0.004703 0.000049 -0.000054 0.022049 23 C 5 X 0.001136 -0.001157 -0.000006 0.000025 0.000544 24 C 5 Y -0.002947 0.002988 0.000016 0.000065 -0.000841 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.009176 0.006698 0.001917 -0.004015 -0.649019 27 C 6 S -0.004882 -0.004703 -0.000049 -0.000054 -0.022049 28 C 6 X 0.001136 0.001157 -0.000006 -0.000025 0.000544 29 C 6 Y -0.002947 -0.002988 0.000016 -0.000065 -0.000841 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000055 -0.000044 0.000002 0.000000 -0.001691 32 H 8 S -0.000055 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0.002407 0.000045 50 C 15 Y -0.000040 0.000040 0.002140 0.002141 -0.000044 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000587 -0.000563 -0.023522 0.023524 0.000924 53 C 16 S 0.000200 0.000203 0.004870 -0.004869 0.000060 54 C 16 X 0.000106 0.000111 0.002408 -0.002407 0.000045 55 C 16 Y -0.000040 -0.000040 0.002140 -0.002141 -0.000044 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000109 -0.000105 -0.000085 -0.000085 0.000095 58 H 18 S -0.000109 -0.000105 0.000085 -0.000085 -0.000095 59 H 19 S 0.000020 -0.000019 -0.000068 -0.000067 -0.000014 60 H 20 S -0.000020 -0.000019 0.000068 -0.000067 0.000014 6 7 8 9 10 -11.0288 -11.0283 -11.0283 -11.0180 -11.0180 AG BU AG BU AG 1 C 1 S -0.007381 -0.011000 -0.003742 -0.000242 0.000208 2 C 1 S -0.006347 -0.007282 -0.003460 -0.000328 0.000327 3 C 1 X -0.001762 -0.002400 -0.001680 0.000153 -0.000150 4 C 1 Y 0.002166 -0.001056 -0.003144 -0.000083 0.000082 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.007381 0.011000 -0.003742 0.000242 0.000208 7 C 2 S -0.006347 0.007282 -0.003460 0.000328 0.000327 8 C 2 X 0.001762 -0.002400 0.001680 0.000153 0.000150 9 C 2 Y -0.002166 -0.001056 0.003144 -0.000083 -0.000082 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.196688 0.648785 0.673405 -0.000259 0.000410 12 C 3 S 0.002456 0.026148 0.026221 0.000019 -0.000085 13 C 3 X -0.003043 0.001517 0.001190 -0.000067 0.000016 14 C 3 Y 0.000411 -0.001061 -0.000718 -0.000015 0.000025 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.196688 -0.648785 0.673405 0.000259 0.000410 17 C 4 S 0.002456 -0.026148 0.026221 -0.000019 -0.000085 18 C 4 X 0.003043 0.001517 -0.001190 -0.000067 -0.000016 19 C 4 Y -0.000411 -0.001061 0.000718 -0.000015 -0.000025 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.673542 -0.266145 -0.196203 0.001157 0.001157 22 C 5 S 0.023466 -0.014904 -0.012018 0.000009 0.000002 23 C 5 X 0.000437 0.003104 0.003278 -0.000095 -0.000090 24 C 5 Y -0.000575 -0.000073 -0.000278 0.000005 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.673542 0.266145 -0.196203 -0.001157 0.001157 27 C 6 S 0.023466 0.014904 -0.012018 -0.000009 0.000002 28 C 6 X -0.000437 0.003104 -0.003278 -0.000095 0.000090 29 C 6 Y 0.000575 -0.000073 0.000278 0.000005 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S -0.001378 -0.004503 -0.004711 0.000001 -0.000003 32 H 8 S -0.001378 0.004503 -0.004711 -0.000001 -0.000003 33 H 9 S -0.004723 0.001964 0.001370 0.000046 0.000048 34 H 10 S -0.004723 -0.001964 0.001370 -0.000046 0.000048 35 C 11 S 0.005323 -0.003366 0.003367 -0.023157 -0.023154 36 C 11 S 0.000372 -0.000458 0.000222 -0.006602 -0.006601 37 C 11 X -0.000010 0.000097 0.000024 -0.002427 -0.002427 38 C 11 Y 0.000036 -0.000091 0.000038 -0.002219 -0.002219 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.005323 0.003366 0.003367 0.023157 -0.023154 41 C 12 S 0.000372 0.000458 0.000222 0.006602 -0.006601 42 C 12 X 0.000010 0.000097 -0.000024 -0.002427 0.002427 43 C 12 Y -0.000036 -0.000091 -0.000038 -0.002219 0.002219 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.000111 0.000090 -0.000066 0.000231 0.000231 46 H 14 S -0.000111 -0.000090 -0.000066 -0.000231 0.000231 47 C 15 S -0.001021 0.000550 0.000051 0.701215 0.701215 48 C 15 S -0.000159 0.000133 -0.000071 0.025962 0.025961 49 C 15 X 0.000101 -0.000077 0.000050 -0.000929 -0.000928 50 C 15 Y -0.000017 -0.000005 0.000029 -0.000897 -0.000897 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.001021 -0.000550 0.000051 -0.701215 0.701215 53 C 16 S -0.000159 -0.000133 -0.000071 -0.025962 0.025961 54 C 16 X -0.000101 -0.000077 -0.000050 -0.000929 0.000928 55 C 16 Y 0.000017 -0.000005 -0.000029 -0.000897 0.000897 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000103 -0.000054 -0.000038 -0.004838 -0.004838 58 H 18 S 0.000103 0.000054 -0.000038 0.004838 -0.004838 59 H 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59 H 19 S 0.351908 0.322219 0.298473 0.259262 -0.379450 60 H 20 S 0.351908 -0.322219 -0.298473 0.259262 -0.379450 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.1596496921 TWO ELECTRON ENERGY = 580.2556930835 NUCLEAR REPULSION ENERGY = 452.1260015063 ------------------ TOTAL ENERGY = -379.7779551023 ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2556930835 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9595523775 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015063 ------------------ TOTAL POTENTIAL ENERGY = -756.5778577877 TOTAL KINETIC ENERGY = 376.7999026854 VIRIAL RATIO (V/T) = 2.0079035382 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -251.6482710578 BARE H ENERGY= -1412.1596496921 ELECTRONIC ENERGY = -831.9039603749 KINETIC ENERGY= 376.7999026854 N-N REPULSION= 452.1260015063 TOTAL ENERGY= -379.7779588686 SIGMA PART(1+2)= -749.1929139135 (K,V1,2)= 364.3075192059 -1614.4646951238 500.9642620045 PI PART(1+2)= -82.7110464614 (K,V1,2)= 12.4923834796 -174.4948572537 79.2914273127 SIGMA SKELETON, ERROR= -297.0669124072 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNMENT I10, I20, I21, I30, I31, I40, I41, I60 = 5193672 5195502 5197272 5197332 5199102 5199162 5200932 5200992 LAST = 5201592 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 5193672 5195502 5195712 5197542 5197602 5197622 5197702 5199532 5199592 5199612 LAST = 5201012 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001156 1.001346 -0.000236 -0.000216 -0.000459 2 1.001156 1.001346 -0.000236 -0.000216 -0.000459 3 -0.000465 -0.000566 0.000014 0.000042 0.143957 4 -0.000465 -0.000566 0.000014 0.000042 0.143957 5 -0.000453 -0.000549 0.000007 0.000032 0.857004 6 -0.000453 -0.000549 0.000007 0.000032 0.857004 7 0.000001 0.000000 0.000000 0.000000 -0.000079 8 0.000001 0.000000 0.000000 0.000000 -0.000079 9 0.000000 0.000000 0.000000 0.000000 -0.000426 10 0.000000 0.000000 0.000000 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0.000000 10 -0.000470 -0.000058 -0.000026 0.000000 0.000000 11 0.000059 0.000025 0.000023 0.000293 0.000293 12 0.000059 0.000025 0.000023 0.000293 0.000293 13 0.000000 0.000000 0.000000 0.000002 0.000002 14 0.000000 0.000000 0.000000 0.000002 0.000002 15 0.000002 0.000001 0.000000 1.000678 1.000678 16 0.000002 0.000001 0.000000 1.000678 1.000678 17 0.000000 0.000000 0.000000 -0.000487 -0.000487 18 0.000000 0.000000 0.000000 -0.000487 -0.000487 19 0.000000 0.000000 0.000000 -0.000489 -0.000489 20 0.000000 0.000000 0.000000 -0.000489 -0.000489 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315797 0.257141 0.056096 0.101421 0.242657 2 0.315797 0.257141 0.056096 0.101421 0.242657 3 0.276934 0.062752 0.052672 0.414310 0.097516 4 0.276934 0.062752 0.052672 0.414310 0.097516 5 0.276510 0.071574 0.047682 0.357758 0.149143 6 0.276510 0.071574 0.047682 0.357758 0.149143 7 0.017232 0.005216 0.002952 0.062840 0.006611 8 0.017232 0.005216 0.002952 0.062840 0.006611 9 0.017337 0.007021 0.001395 0.052377 0.016527 10 0.017337 0.007021 0.001395 0.052377 0.016527 11 0.068343 0.327619 0.362760 0.005023 0.151176 12 0.068343 0.327619 0.362760 0.005023 0.151176 13 0.005454 0.034431 0.039856 0.000715 0.008097 14 0.005454 0.034431 0.039856 0.000715 0.008097 15 0.019706 0.199196 0.359959 0.003957 0.252494 16 0.019706 0.199196 0.359959 0.003957 0.252494 17 0.001748 0.019191 0.037612 0.001214 0.031641 18 0.001748 0.019191 0.037612 0.001214 0.031641 19 0.000939 0.015860 0.039016 0.000385 0.044138 20 0.000939 0.015860 0.039016 0.000385 0.044138 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200524 0.232306 0.085816 0.123501 0.092818 2 0.200524 0.232306 0.085816 0.123501 0.092818 3 0.136180 0.273091 0.040271 0.165074 0.143864 4 0.136180 0.273091 0.040271 0.165074 0.143864 5 0.160337 0.231541 0.043291 0.220793 0.099618 6 0.160337 0.231541 0.043291 0.220793 0.099618 7 0.002072 0.128382 0.008064 0.040467 0.066861 8 0.002072 0.128382 0.008064 0.040467 0.066861 9 0.057127 0.029474 0.011002 0.112491 0.033910 10 0.057127 0.029474 0.011002 0.112491 0.033910 11 0.171877 0.038606 0.255276 0.087467 0.193406 12 0.171877 0.038606 0.255276 0.087467 0.193406 13 0.032763 0.004281 0.125229 0.053997 0.077529 14 0.032763 0.004281 0.125229 0.053997 0.077529 15 0.145276 0.039501 0.246139 0.115495 0.175957 16 0.145276 0.039501 0.246139 0.115495 0.175957 17 0.049569 0.002313 0.114782 0.040885 0.114445 18 0.049569 0.002313 0.114782 0.040885 0.114445 19 0.044275 0.020506 0.070130 0.039832 0.001592 20 0.044275 0.020506 0.070130 0.039832 0.001592 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.126382 0.106789 0.211505 0.007475 0.035960 2 0.126382 0.106789 0.211505 0.007475 0.035960 3 0.125782 0.217076 0.043953 0.026783 0.346931 4 0.125782 0.217076 0.043953 0.026783 0.346931 5 0.096060 0.184650 0.209333 0.064691 0.256141 6 0.096060 0.184650 0.209333 0.064691 0.256141 7 0.027741 0.162304 0.005654 0.000022 0.183719 8 0.027741 0.162304 0.005654 0.000022 0.183719 9 0.009674 0.161785 0.059915 0.036085 0.136245 10 0.009674 0.161785 0.059915 0.036085 0.136245 11 0.205387 0.056811 0.100092 0.222658 0.012793 12 0.205387 0.056811 0.100092 0.222658 0.012793 13 0.082023 0.001890 0.000273 0.071123 0.000333 14 0.082023 0.001890 0.000273 0.071123 0.000333 15 0.196970 0.073662 0.206483 0.361806 0.018448 16 0.196970 0.073662 0.206483 0.361806 0.018448 17 0.014830 0.009721 0.137255 0.000604 0.008722 18 0.014830 0.009721 0.137255 0.000604 0.008722 19 0.115151 0.025313 0.025537 0.208752 0.000709 20 0.115151 0.025313 0.025537 0.208752 0.000709 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.161100 0.027088 0.333653 0.178432 0.241044 2 0.161100 0.027088 0.333653 0.178432 0.241044 3 0.167902 0.099780 0.279338 0.015235 0.234186 4 0.167902 0.099780 0.279338 0.015235 0.234186 5 0.118200 0.067053 0.278160 0.047209 0.172748 6 0.118200 0.067053 0.278160 0.047209 0.172748 7 0.000233 0.062271 0.000000 0.004440 0.047625 8 0.000233 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0.000000 0.000000 -0.052473 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.135987 0.013682 0.250044 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006737 47 C 15 S -0.003380 -0.004887 -0.004382 0.000000 0.000000 48 C 15 S 0.042290 0.061736 0.060652 0.000000 0.000000 49 C 15 X 0.070346 0.015934 0.068076 0.000000 0.000000 50 C 15 Y 0.051988 0.063489 0.001930 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.192250 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003398 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.005222 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003992 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.008369 -0.001682 -0.015221 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000153 59 H 19 S -0.010147 -0.014958 -0.000683 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000184 41 42 43 44 45 41 C 12 S 0.798785 42 C 12 X 0.000000 0.599368 43 C 12 Y 0.000000 0.000000 0.622408 44 C 12 Z 0.000000 0.000000 0.000000 0.780470 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.607993 46 H 14 S 0.135987 0.013682 0.250044 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000202 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011724 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001613 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.016309 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003380 -0.004887 -0.004382 0.000000 0.000000 53 C 16 S 0.042290 0.061736 0.060652 0.000000 0.000000 54 C 16 X 0.070346 0.015934 0.068076 0.000000 0.000000 55 C 16 Y 0.051988 0.063489 0.001930 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.192250 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002153 58 H 18 S -0.008369 -0.001682 -0.015221 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005621 60 H 20 S -0.010147 -0.014958 -0.000683 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.607993 47 C 15 S 0.000000 2.070646 48 C 15 S 0.000000 -0.051567 0.779683 49 C 15 X 0.000000 0.000000 0.000000 0.614184 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.617768 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000202 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011724 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001613 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.016309 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006886 0.137993 0.007649 0.253615 58 H 18 S 0.002153 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006921 0.140886 0.236685 0.023726 60 H 20 S -0.005621 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.820174 52 C 16 S 0.000000 2.070646 53 C 16 S 0.000000 -0.051567 0.779683 54 C 16 X 0.000000 0.000000 0.000000 0.614184 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.617768 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006886 0.137993 0.007649 0.253615 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006921 0.140886 0.236685 0.023726 56 57 58 59 60 56 C 16 Z 0.820174 57 H 17 S 0.000000 0.597477 58 H 18 S 0.000000 0.000000 0.597477 59 H 19 S 0.000000 -0.024504 0.000000 0.595508 60 H 20 S 0.000000 0.000000 -0.024504 0.000000 0.595508 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99268 1.98630 2 C 1 S 1.12316 1.02535 3 C 1 X 0.93640 0.98157 4 C 1 Y 0.95387 1.00638 5 C 1 Z 0.99112 0.99023 6 C 2 S 1.99268 1.98630 7 C 2 S 1.12316 1.02535 8 C 2 X 0.93640 0.98157 9 C 2 Y 0.95387 1.00638 10 C 2 Z 0.99112 0.99023 11 C 3 S 1.99278 1.98678 12 C 3 S 1.13325 1.02155 13 C 3 X 0.95933 1.01259 14 C 3 Y 0.97413 1.00952 15 C 3 Z 1.00300 1.00330 16 C 4 S 1.99278 1.98678 17 C 4 S 1.13325 1.02155 18 C 4 X 0.95933 1.01259 19 C 4 Y 0.97413 1.00952 20 C 4 Z 1.00300 1.00330 21 C 5 S 1.99276 1.98674 22 C 5 S 1.13132 1.01937 23 C 5 X 0.96755 1.01446 24 C 5 Y 0.96984 1.01123 25 C 5 Z 1.00228 1.00265 26 C 6 S 1.99276 1.98674 27 C 6 S 1.13132 1.01937 28 C 6 X 0.96755 1.01446 29 C 6 Y 0.96984 1.01123 30 C 6 Z 1.00228 1.00265 31 H 7 S 0.93886 0.97059 32 H 8 S 0.93886 0.97059 33 H 9 S 0.93664 0.96834 34 H 10 S 0.93664 0.96834 35 C 11 S 1.99289 1.98686 36 C 11 S 1.13886 1.02610 37 C 11 X 0.94409 0.99432 38 C 11 Y 0.98757 1.02286 39 C 11 Z 0.99361 0.99304 40 C 12 S 1.99289 1.98686 41 C 12 S 1.13886 1.02610 42 C 12 X 0.94409 0.99432 43 C 12 Y 0.98757 1.02286 44 C 12 Z 0.99361 0.99304 45 H 13 S 0.93922 0.97107 46 H 14 S 0.93922 0.97107 47 C 15 S 1.99293 1.98715 48 C 15 S 1.14798 1.02060 49 C 15 X 0.98971 1.02929 50 C 15 Y 0.99099 1.02757 51 C 15 Z 1.01000 1.01078 52 C 16 S 1.99293 1.98715 53 C 16 S 1.14798 1.02060 54 C 16 X 0.98971 1.02929 55 C 16 Y 0.99099 1.02757 56 C 16 Z 1.01000 1.01078 57 H 17 S 0.93769 0.96726 58 H 18 S 0.93769 0.96726 59 H 19 S 0.93550 0.96615 60 H 20 S 0.93550 0.96615 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7590057 2 -0.0104812 4.7590057 3 0.5032030 -0.0294752 4.7810574 4 -0.0294752 0.5032030 -0.0122144 4.7810574 5 -0.0292267 0.5020562 0.5156613 -0.0334142 4.7772335 6 0.5020562 -0.0292267 -0.0334142 0.5156613 -0.0115390 7 -0.0263674 0.0014148 0.3948866 0.0000421 -0.0263380 8 0.0014148 -0.0263674 0.0000421 0.3948866 0.0014375 9 0.0014145 -0.0254423 -0.0265076 0.0014413 0.3949927 10 -0.0254423 0.0014145 0.0014413 -0.0265076 0.0000340 11 0.0000153 0.4045086 0.0007960 -0.0296609 -0.0247387 12 0.4045086 0.0000153 -0.0296609 0.0007960 0.0008684 13 -0.0000008 -0.0264471 -0.0000180 -0.0040258 0.0010868 14 -0.0264471 -0.0000008 -0.0040258 -0.0000180 0.0000238 15 0.0000001 -0.0247071 0.0000135 0.0007154 -0.0037162 16 -0.0247071 0.0000001 0.0007154 0.0000135 -0.0000076 17 -0.0000003 -0.0036048 -0.0000084 0.0000139 -0.0006800 18 -0.0036048 -0.0000003 0.0000139 -0.0000084 -0.0000005 19 0.0000000 0.0013575 0.0000001 -0.0000166 0.0000141 20 0.0013575 0.0000000 -0.0000166 0.0000001 0.0000001 6 7 8 9 10 6 4.7772335 7 0.0014375 0.6016621 8 -0.0263380 0.0000020 0.6016621 9 0.0000340 -0.0041727 -0.0000364 0.5992588 10 0.3949927 -0.0000364 -0.0041727 0.0000021 0.5992588 11 0.0008684 -0.0000150 -0.0042119 -0.0031566 -0.0000161 12 -0.0247387 -0.0042119 -0.0000150 -0.0000161 -0.0031566 13 0.0000238 0.0000004 0.0005221 0.0000205 -0.0000014 14 0.0010868 0.0005221 0.0000004 -0.0000014 0.0000205 15 -0.0000076 0.0000001 0.0000373 -0.0007791 0.0000001 16 -0.0037162 0.0000373 0.0000001 0.0000001 -0.0007791 17 -0.0000005 0.0000023 0.0000008 -0.0004055 0.0000000 18 -0.0006800 0.0000008 0.0000023 0.0000000 -0.0004055 19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000 20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111 11 12 13 14 15 11 4.7669482 12 0.0000001 4.7669482 13 0.3929758 0.0000000 0.6079931 14 0.0000000 0.3929758 0.0000000 0.6079931 15 0.6034306 0.0000000 -0.0294450 0.0000000 4.7993223 16 0.0000000 0.6034306 0.0000000 -0.0294450 0.0000000 17 -0.0251188 0.0000000 0.0021531 0.0000000 0.3923708 18 0.0000000 -0.0251188 0.0000000 0.0021531 0.0000000 19 -0.0256039 0.0000000 -0.0056209 0.0000000 0.3943761 20 0.0000000 -0.0256039 0.0000000 -0.0056209 0.0000000 16 17 18 19 20 16 4.7993223 17 0.0000000 0.5974765 18 0.3923708 0.0000000 0.5974765 19 0.0000000 -0.0245045 0.0000000 0.5955076 20 0.3943761 0.0000000 -0.0245045 0.0000000 0.5955076 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.997223 5.989834 1 C 5.997223 0.002777 5.989834 0.010166 2 C 5.997223 5.989834 2 C 5.997223 0.002777 5.989834 0.010166 3 C 6.062490 6.033746 3 C 6.062490 -0.062490 6.033746 -0.033746 4 C 6.062490 6.033746 4 C 6.062490 -0.062490 6.033746 -0.033746 5 C 6.063747 6.034456 5 C 6.063747 -0.063747 6.034456 -0.034456 6 C 6.063747 6.034456 6 C 6.063747 -0.063747 6.034456 -0.034456 7 H 0.938864 0.970585 7 H 0.938864 0.061136 0.970585 0.029415 8 H 0.938864 0.970585 8 H 0.938864 0.061136 0.970585 0.029415 9 H 0.936635 0.968336 9 H 0.936635 0.063365 0.968336 0.031664 10 H 0.936635 0.968336 10 H 0.936635 0.063365 0.968336 0.031664 11 C 6.057021 6.023178 11 C 6.057021 -0.057021 6.023178 -0.023178 12 C 6.057021 6.023178 12 C 6.057021 -0.057021 6.023178 -0.023178 13 H 0.939217 0.971069 13 H 0.939217 0.060783 0.971069 0.028931 14 H 0.939217 0.971069 14 H 0.939217 0.060783 0.971069 0.028931 15 C 6.131611 6.075384 15 C 6.131611 -0.131611 6.075384 -0.075384 16 C 6.131611 6.075384 16 C 6.131611 -0.131611 6.075384 -0.075384 17 H 0.937695 0.967261 17 H 0.937695 0.062305 0.967261 0.032739 18 H 0.937695 0.967261 18 H 0.937695 0.062305 0.967261 0.032739 19 H 0.935496 0.966150 19 H 0.935496 0.064504 0.966150 0.033850 20 H 0.935496 0.966150 20 H 0.935496 0.064504 0.966150 0.033850 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392 1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392 2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456 3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970 5 6 2.767 0.106 5 9 1.081 0.969 6 10 1.081 0.969 11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968 12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976 16 18 1.080 0.974 16 20 1.081 0.976 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.980 3.980 0.000 2 C 3.980 3.980 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 C 3.976 3.976 0.000 12 C 3.976 3.976 0.000 13 H 0.996 0.996 0.000 14 H 0.996 0.996 0.000 15 C 3.975 3.975 0.000 16 C 3.975 3.975 0.000 17 H 0.996 0.996 0.000 18 H 0.996 0.996 0.000 19 H 0.996 0.996 0.000 20 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS): IELM = 5193672 IEMW = 5199162 IDENSA = 5199837 IDENSB = 5201667 LAST = 5203496 POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.11 , TOTAL = 128.7 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.11 , TOTAL = 148.6 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.57% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 128.7 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 148.6 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.56% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -379.7779551023 1.829789427E-05-1.899582858E-05 0.000000000E+00-1.829789427E-05 1.899582858E-05 0.000000000E+00-3.194873771E-05-2.363452191E-05 0.000000000E+00 3.194873771E-05 2.363452191E-05 0.000000000E+00 9.284045916E-06-9.338728367E-06 0.000000000E+00 -9.284045916E-06 9.338728367E-06 0.000000000E+00-5.685482489E-05 4.182156162E-05 0.000000000E+00 5.685482489E-05-4.182156162E-05 0.000000000E+00-8.642161949E-05 1.482604532E-05 0.000000000E+00 8.642161949E-05-1.482604532E-05 0.000000000E+00 2.393657452E-05-7.967126501E-07 0.000000000E+00-2.393657452E-05 7.967126501E-07 0.000000000E+00-1.114706470E-05-7.020970020E-05 0.000000000E+00 1.114706470E-05 7.020970020E-05 0.000000000E+00 2.082152130E-05-1.864484603E-05 0.000000000E+00 -2.082152130E-05 1.864484603E-05 0.000000000E+00-7.000789378E-05-6.024114021E-05 0.000000000E+00 7.000789378E-05 6.024114021E-05 0.000000000E+00 1.318859098E-05 1.756286551E-05 0.000000000E+00-1.318859098E-05-1.756286551E-05 0.000000000E+00 3.612066735E-14-1.798978549E-14 0.000000000E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.02 , TOTAL = 128.7 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 148.7 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 100.14%, TOTAL = 86.56% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 11:59:47 LT 19-MAR-2006 cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_td.inp0000664000175000017500000000267712106006162020421 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF CITYP=TDDFT DFTTYP=B3LYP $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $TDDFT NSTATE=5 $END $DATA divinylbenzene cnh 2 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_un_sp.inp0000664000175000017500000000270612106006162021127 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=UHF RUNTYP=ENERGY NPRINT=3 MULT=2 ICHARG=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cn 1 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicPCGAMESS/dvb_raman.inp0000664000175000017500000017135612106006162021111 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=RAMAN NPRINT=3 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cnh 2 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END $GRAD 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0.00000000E+00 2.56156276E-05 57 7 0.00000000E+00 0.00000000E+00 9.32767020E-03 0.00000000E+00 0.00000000E+00 57 8 1.55664627E-05 0.00000000E+00 0.00000000E+00-1.21093215E-02 0.00000000E+00 57 9 0.00000000E+00 3.27783088E-06 0.00000000E+00 0.00000000E+00-4.90706481E-02 57 10 0.00000000E+00 0.00000000E+00-8.57892622E-06 0.00000000E+00 0.00000000E+00 57 11 4.07835369E-03 0.00000000E+00 0.00000000E+00-1.38236777E-05 0.00000000E+00 57 12 0.00000000E+00 3.29931001E-02 0.00000000E+00 0.00000000E+00 1.62074542E-05 58 1-9.89886825E-04-3.11890749E-03 0.00000000E+00 1.97093854E-04-2.23174701E-04 58 2 0.00000000E+00-3.30077572E-04 6.12868425E-04 0.00000000E+00 1.97274298E-05 58 3 3.22371629E-04 0.00000000E+00-2.96588628E-04-4.90469063E-04 0.00000000E+00 58 4 6.12070418E-04-2.79793813E-04 0.00000000E+00-8.20424714E-06-1.31867575E-04 58 5 0.00000000E+00 4.80008687E-06-4.34859679E-05 0.00000000E+00-3.13154680E-05 58 6 5.82042844E-05 0.00000000E+00 1.86531750E-04 2.25376291E-05 0.00000000E+00 58 7-1.02637433E-04 1.30107161E-04 0.00000000E+00-1.76866144E-02 1.49790840E-02 58 8 0.00000000E+00 2.42726470E-05-1.37630180E-05 0.00000000E+00 2.08036248E-03 58 9-4.90079414E-05 0.00000000E+00 7.04359677E-05-4.71280104E-05 0.00000000E+00 58 10-4.41029395E-01 1.13171377E-01 0.00000000E+00 3.39623271E-06-3.88191567E-05 58 11 0.00000000E+00 2.73580385E-03-8.06346299E-03 0.00000000E+00-2.59917660E-05 58 12 2.14612756E-05 0.00000000E+00 4.54566274E-01-1.16818125E-01 0.00000000E+00 59 1-1.24569612E-03-3.98464657E-03 0.00000000E+00 1.35885860E-05 1.00475431E-04 59 2 0.00000000E+00-1.12365377E-03 8.53213918E-04 0.00000000E+00 3.44395857E-05 59 3 1.48635431E-04 0.00000000E+00 4.99368146E-06-2.53733512E-04 0.00000000E+00 59 4 1.31883540E-04-5.76555982E-04 0.00000000E+00-3.31103466E-07 7.08262407E-05 59 5 0.00000000E+00-6.37196182E-05 2.82948111E-05 0.00000000E+00-1.37485505E-04 59 6 2.55860201E-05 0.00000000E+00-1.79818108E-04 2.59295412E-04 0.00000000E+00 59 7 9.43989723E-05-9.37182980E-05 0.00000000E+00-3.40682845E-02 1.27253174E-02 59 8 0.00000000E+00-3.20380922E-05 1.45071650E-05 0.00000000E+00 1.59797430E-04 59 9 2.29893655E-03 0.00000000E+00-7.02848082E-05 4.19930340E-05 0.00000000E+00 59 10 1.17730502E-01-1.19766912E-01 0.00000000E+00 6.36099431E-07 3.96997903E-05 59 11 0.00000000E+00 3.55476945E-02-1.19406664E-03 0.00000000E+00 2.14612756E-05 59 12-1.85784419E-05 0.00000000E+00-1.16818125E-01 1.09281416E-01 0.00000000E+00 60 1 0.00000000E+00 0.00000000E+00 1.61733954E-02 0.00000000E+00 0.00000000E+00 60 2 1.42176006E-04 0.00000000E+00 0.00000000E+00-1.42388880E-04 0.00000000E+00 60 3 0.00000000E+00-4.74364866E-04 0.00000000E+00 0.00000000E+00-1.03644697E-03 60 4 0.00000000E+00 0.00000000E+00-5.42266217E-04 0.00000000E+00 0.00000000E+00 60 5 3.89796107E-04 0.00000000E+00 0.00000000E+00 2.39035971E-05 0.00000000E+00 60 6 0.00000000E+00 2.56156276E-05 0.00000000E+00 0.00000000E+00 2.08821158E-04 60 7 0.00000000E+00 0.00000000E+00 1.55664627E-05 0.00000000E+00 0.00000000E+00 60 8 9.32767020E-03 0.00000000E+00 0.00000000E+00 3.27783088E-06 0.00000000E+00 60 9 0.00000000E+00-1.21093215E-02 0.00000000E+00 0.00000000E+00-8.57892622E-06 60 10 0.00000000E+00 0.00000000E+00-4.90706481E-02 0.00000000E+00 0.00000000E+00 60 11-1.38236777E-05 0.00000000E+00 0.00000000E+00 4.07835369E-03 0.00000000E+00 60 12 0.00000000E+00 1.62074542E-05 0.00000000E+00 0.00000000E+00 3.29931001E-02 $ENDcclib-1.1/data/GAMESS/basicPCGAMESS/dvb_td_trplet.inp0000664000175000017500000000270612106006162022004 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF CITYP=TDDFT DFTTYP=B3LYP $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $TDDFT NSTATE=5 MULT=3 $END $DATA divinylbenzene cnh 2 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/0000775000175000017500000000000012106006317016537 5ustar noelnoel00000000000000cclib-1.1/data/GAMESS/basicGAMESS-US/C_bigbasis.out0000664000175000017500000352447312106006164021337 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Thu Nov 29 10:43:41 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 242361164 64131316 80% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file C_bigbasis.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x C_bigbasis ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Nov 29 10:43:41 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS INPUT CARD> SCFTYP=RHF RUNTYP=ENERGY ISPHER=1 NPRINT=3 $END INPUT CARD> $BASIS GBASIS=ACCQC $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>c atom INPUT CARD>dnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=ACCQC IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- c atom THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.000 IYY= 0.000 IZZ= 0.000 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 1 C 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 33980.0000000 0.000091634546 1 S 2 5089.0000000 0.000708909013 1 S 3 1157.0000000 0.003718751399 1 S 4 326.6000000 0.015467105736 1 S 5 106.1000000 0.053298075489 1 S 6 38.1100000 0.148068335205 1 S 7 14.7500000 0.307762174037 1 S 8 6.0350000 0.402129644542 1 S 9 2.5300000 0.218564503067 2 S 10 33980.0000000 -0.000055710360 2 S 11 5089.0000000 -0.000442750757 2 S 12 1157.0000000 -0.002301717514 2 S 13 326.6000000 -0.009746380913 2 S 14 106.1000000 -0.033754614039 2 S 15 38.1100000 -0.100161363410 2 S 16 14.7500000 -0.226280822554 2 S 17 6.0350000 -0.414875052487 2 S 18 2.5300000 -0.346046368509 3 S 19 0.7355000 1.000000000000 4 S 20 0.2905000 1.000000000000 5 S 21 0.1111000 1.000000000000 6 P 22 34.5100000 0.031687855209 6 P 23 7.9150000 0.212894307256 6 P 24 2.3680000 0.839586752016 7 P 25 0.8132000 1.000000000000 8 P 26 0.2890000 1.000000000000 9 P 27 0.1007000 1.000000000000 10 D 28 1.8480000 1.000000000000 11 D 29 0.6490000 1.000000000000 12 D 30 0.2280000 1.000000000000 13 F 31 1.4190000 1.000000000000 14 F 32 0.4850000 1.000000000000 15 G 33 1.0110000 1.000000000000 16 S 34 7.2160000 1.000000000000 17 S 35 19.5700000 1.000000000000 18 S 36 53.0730000 1.000000000000 19 P 37 8.1820000 1.000000000000 20 P 38 24.1860000 1.000000000000 21 P 39 71.4940000 1.000000000000 22 D 40 8.6560000 1.000000000000 23 D 41 33.2130000 1.000000000000 24 F 42 24.6940000 1.000000000000 25 S 43 0.0414500 1.000000000000 26 P 44 0.0321800 1.000000000000 27 D 45 0.0766000 1.000000000000 28 F 46 0.1870000 1.000000000000 29 G 47 0.4240000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 29 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 139 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 6 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 3 NUMBER OF OCCUPIED ORBITALS (BETA ) = 3 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 3 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 139 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 109 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 27 AU = 4 B3U = 16 B3G = 10 B1G = 10 B1U = 16 B2U = 16 B2G = 10 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S -0.990409 1.000000 3 C 1 S 0.474885 -0.547572 1.000000 4 C 1 S 0.269692 -0.317594 0.855304 1.000000 5 C 1 S 0.139145 -0.165443 0.554945 0.846252 1.000000 6 C 1 X -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 X -0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 1 Z 0.000000 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131 C 1YYYZ 0.000000 0.000000 -0.415583 0.000000 0.000000 132 C 1ZZZX 0.000000 0.000000 0.000000 0.415583 0.000000 133 C 1ZZZY 0.000000 0.000000 -0.415583 0.000000 0.000000 134 C 1XXYY 0.000000 0.000000 0.000000 0.000000 0.000000 135 C 1XXZZ 0.000000 0.357677 0.000000 0.000000 0.000000 136 C 1YYZZ 0.000000 -0.357677 0.000000 0.000000 0.000000 137 C 1XXYZ 0.000000 0.000000 -0.309758 0.000000 0.000000 138 C 1YYXZ 0.000000 0.000000 0.000000 0.309758 0.000000 139 C 1ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000 116 117 118 119 120 116 C 1 YYY 0.000000 117 C 1 ZZZ 0.000000 0.000000 118 C 1 XXY 0.000000 0.000000 0.000000 119 C 1 XXZ 0.000000 0.000000 0.000000 0.000000 120 C 1 YYX 1.341641 0.000000 -1.000000 0.000000 0.000000 121 C 1 YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 122 C 1 ZZX 0.447214 0.000000 0.333333 0.000000 0.000000 123 C 1 ZZY 0.000000 0.000000 0.000000 0.000000 -0.333333 124 C 1 XYZ 0.000000 0.000000 0.000000 -1.154701 0.000000 125 C 1XXXX 0.000000 0.000000 0.000000 0.000000 0.000000 126 C 1YYYY 0.000000 0.000000 0.000000 0.000000 0.000000 127 C 1ZZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 128 C 1XXXY 0.000000 0.000000 0.000000 0.000000 0.000000 129 C 1XXXZ 0.000000 0.000000 0.000000 0.000000 0.000000 130 C 1YYYX 0.000000 0.000000 0.000000 0.000000 0.000000 131 C 1YYYZ 0.000000 0.000000 0.000000 0.000000 0.000000 132 C 1ZZZX 0.000000 0.000000 0.000000 0.000000 0.000000 133 C 1ZZZY 0.000000 0.000000 0.000000 0.000000 0.000000 134 C 1XXYY 0.000000 0.000000 0.000000 0.000000 0.000000 135 C 1XXZZ 0.000000 0.000000 0.000000 0.000000 0.000000 136 C 1YYZZ 0.000000 0.000000 0.000000 0.000000 0.000000 137 C 1XXYZ 0.000000 0.000000 0.000000 0.000000 0.000000 138 C 1YYXZ 0.000000 0.000000 0.000000 0.000000 0.000000 139 C 1ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000 121 122 123 124 125 121 C 1 YYZ 0.000000 122 C 1 ZZX 0.000000 0.000000 123 C 1 ZZY 0.000000 -1.000000 0.000000 124 C 1 XYZ 1.154701 0.000000 0.000000 0.000000 125 C 1XXXX 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0.000000 130 C 1YYYX 1.511858 0.000000 0.000000 0.000000 0.000000 131 C 1YYYZ 0.000000 0.000000 0.000000 -0.600000 0.000000 132 C 1ZZZX 0.000000 0.000000 0.000000 0.000000 0.000000 133 C 1ZZZY 0.000000 0.000000 0.000000 -0.600000 0.000000 134 C 1XXYY 0.000000 0.000000 -1.032796 0.000000 1.032796 135 C 1XXZZ 0.000000 0.000000 0.516398 0.000000 0.516398 136 C 1YYZZ 0.000000 0.000000 -0.516398 0.000000 -0.516398 137 C 1XXYZ 0.000000 0.000000 0.000000 -1.341641 0.000000 138 C 1YYXZ 0.000000 0.000000 0.000000 0.000000 0.000000 139 C 1ZZXY 0.676123 0.000000 0.000000 0.000000 0.000000 131 132 133 134 135 131 C 1YYYZ 0.000000 132 C 1ZZZX 0.600000 0.000000 133 C 1ZZZY 0.000000 -1.000000 0.000000 134 C 1XXYY 0.000000 0.000000 0.000000 0.000000 135 C 1XXZZ 0.000000 0.000000 0.000000 0.000000 0.000000 136 C 1YYZZ 0.000000 0.000000 0.000000 0.000000 0.000000 137 C 1XXYZ 0.000000 -0.447214 0.000000 0.000000 0.000000 138 C 1YYXZ 1.341641 0.000000 0.447214 0.000000 0.000000 139 C 1ZZXY 0.000000 0.000000 0.000000 0.000000 -1.154701 136 137 138 139 136 C 1YYZZ 0.000000 137 C 1XXYZ 0.000000 0.000000 138 C 1YYXZ 0.000000 -1.000000 0.000000 139 C 1ZZXY 1.154701 0.000000 0.000000 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 138639 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 139 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 30 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 109 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 3 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=AG 3=B3U 4=B2U 5=B1U 6=AG 7=AG 8=AG 9=AG 10=AG 11=AG 12=AG 13=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 93.33% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 140160 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 220 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 496 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1057 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2074 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 5929 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =14002 II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC =12962 II,JST,KST,LST = 15 1 1 1 NREC = 11 INTLOC = 7589 II,JST,KST,LST = 16 1 1 1 NREC = 27 INTLOC =12284 II,JST,KST,LST = 17 1 1 1 NREC = 29 INTLOC = 7375 II,JST,KST,LST = 18 1 1 1 NREC = 31 INTLOC = 3803 II,JST,KST,LST = 19 1 1 1 NREC = 33 INTLOC = 1634 II,JST,KST,LST = 20 1 1 1 NREC = 38 INTLOC = 9179 II,JST,KST,LST = 21 1 1 1 NREC = 44 INTLOC =12173 II,JST,KST,LST = 22 1 1 1 NREC = 51 INTLOC =11342 II,JST,KST,LST = 23 1 1 1 NREC = 68 INTLOC = 2432 II,JST,KST,LST = 24 1 1 1 NREC = 88 INTLOC = 4439 II,JST,KST,LST = 25 1 1 1 NREC = 130 INTLOC = 6832 II,JST,KST,LST = 26 1 1 1 NREC = 135 INTLOC =13054 II,JST,KST,LST = 27 1 1 1 NREC = 151 INTLOC =12124 II,JST,KST,LST = 28 1 1 1 NREC = 187 INTLOC =14629 II,JST,KST,LST = 29 1 1 1 NREC = 260 INTLOC =10069 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6093393 407 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.92 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 99.04% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 318 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 168465 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -37.5149359020 -37.5149359020 1.030540795 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -37.6036484258 -0.0887125238 0.036456005 0.015657925 3 2 0 -37.6045310075 -0.0008825817 0.009333927 0.001897695 4 3 0 -37.6045775526 -0.0000465451 0.000644266 0.000329114 5 4 0 -37.6045782130 -0.0000006605 0.000212603 0.000139619 6 5 0 -37.6045782751 -0.0000000620 0.000016042 0.000008675 7 6 0 -37.6045782752 -0.0000000001 0.000002107 0.000000661 8 7 0 -37.6045782752 -0.0000000000 0.000000116 0.000000066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -37.6045782752 AFTER 8 ITERATIONS LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 23 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 24 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 26 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 27 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%) MO 28 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 29 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%) MO 31 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) MO 32 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%) MO 35 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 36 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 37 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 38 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 39 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) MO 40 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) MO 41 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%) MO 42 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%) MO 43 ( 28) HAS LZ(WEIGHT)= 0.00(100.0%) MO 44 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%) MO 45 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%) MO 46 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%) MO 47 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%) MO 48 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%) MO 49 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%) MO 50 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%) MO 51 ( 33) HAS LZ(WEIGHT)= 0.00(100.0%) MO 52 ( 33) HAS LZ(WEIGHT)= 0.00(100.0%) MO 53 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%) MO 54 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%) MO 55 ( 35) HAS LZ(WEIGHT)= 0.00(100.0%) MO 56 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%) MO 57 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%) MO 58 ( 37) HAS LZ(WEIGHT)= 0.00(100.0%) MO 59 ( 38) HAS LZ(WEIGHT)= 0.00(100.0%) MO 60 ( 38) HAS LZ(WEIGHT)= 0.00(100.0%) MO 61 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%) MO 62 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%) MO 63 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%) MO 64 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%) MO 65 ( 41) HAS LZ(WEIGHT)= 0.00(100.0%) MO 66 ( 41) HAS LZ(WEIGHT)= 0.00(100.0%) MO 67 ( 42) HAS LZ(WEIGHT)= 0.00(100.0%) MO 68 ( 43) HAS LZ(WEIGHT)= 0.00(100.0%) MO 69 ( 43) HAS LZ(WEIGHT)= 0.00(100.0%) MO 70 ( 44) HAS LZ(WEIGHT)= 0.00(100.0%) MO 71 ( 44) HAS LZ(WEIGHT)= 0.00(100.0%) MO 72 ( 45) HAS LZ(WEIGHT)= 0.00(100.0%) MO 73 ( 46) HAS LZ(WEIGHT)= 0.00(100.0%) MO 74 ( 46) HAS LZ(WEIGHT)= 0.00(100.0%) MO 75 ( 47) HAS LZ(WEIGHT)= 0.00(100.0%) MO 76 ( 47) HAS LZ(WEIGHT)= 0.00(100.0%) MO 77 ( 48) HAS LZ(WEIGHT)= 0.00(100.0%) MO 78 ( 48) HAS LZ(WEIGHT)= 0.00(100.0%) MO 79 ( 49) HAS LZ(WEIGHT)= 0.00(100.0%) MO 80 ( 50) HAS LZ(WEIGHT)= 0.00(100.0%) MO 81 ( 51) HAS LZ(WEIGHT)= 0.00(100.0%) MO 82 ( 51) HAS LZ(WEIGHT)= 0.00(100.0%) MO 83 ( 52) HAS LZ(WEIGHT)= 0.00(100.0%) MO 84 ( 53) HAS LZ(WEIGHT)= 0.00(100.0%) MO 85 ( 53) HAS LZ(WEIGHT)= 0.00(100.0%) MO 86 ( 54) HAS LZ(WEIGHT)= 0.00(100.0%) MO 87 ( 54) HAS LZ(WEIGHT)= 0.00(100.0%) MO 88 ( 55) HAS LZ(WEIGHT)= 0.00(100.0%) MO 89 ( 56) HAS LZ(WEIGHT)= 0.00(100.0%) MO 90 ( 57) HAS LZ(WEIGHT)= 0.00(100.0%) MO 91 ( 57) HAS LZ(WEIGHT)= 0.00(100.0%) MO 92 ( 58) HAS LZ(WEIGHT)= 0.00(100.0%) MO 93 ( 59) HAS LZ(WEIGHT)= 0.00(100.0%) MO 94 ( 59) HAS LZ(WEIGHT)= 0.00(100.0%) MO 95 ( 60) HAS LZ(WEIGHT)= 0.00(100.0%) MO 96 ( 60) HAS LZ(WEIGHT)= 0.00(100.0%) MO 97 ( 61) HAS LZ(WEIGHT)= 0.00(100.0%) MO 98 ( 61) HAS LZ(WEIGHT)= 0.00(100.0%) MO 99 ( 62) HAS LZ(WEIGHT)= 0.00(100.0%) MO 100 ( 63) HAS LZ(WEIGHT)= 0.00(100.0%) MO 101 ( 63) HAS LZ(WEIGHT)= 0.00(100.0%) MO 102 ( 64) HAS LZ(WEIGHT)= 0.00(100.0%) MO 103 ( 64) HAS LZ(WEIGHT)= 0.00(100.0%) MO 104 ( 65) HAS LZ(WEIGHT)= 0.00(100.0%) MO 105 ( 66) HAS LZ(WEIGHT)= 0.00(100.0%) MO 106 ( 67) HAS LZ(WEIGHT)= 0.00(100.0%) MO 107 ( 67) HAS LZ(WEIGHT)= 0.00(100.0%) MO 108 ( 68) HAS LZ(WEIGHT)= 0.00(100.0%) MO 109 ( 69) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.3649 -0.7256 -0.3584 0.0189 0.0189 AG AG B3U B2U B1U 1 C 1 S 0.993702 0.000589 0.000000 0.000000 0.000000 2 C 1 S 0.001029 0.344912 0.000000 0.000000 0.000000 3 C 1 S 0.015985 0.281045 0.000000 0.000000 0.000000 4 C 1 S -0.003677 0.591838 0.000000 0.000000 0.000000 5 C 1 S 0.001712 0.271536 0.000000 0.000000 0.000000 6 C 1 X -0.000000 -0.000000 0.166515 0.000000 0.000000 7 C 1 Y -0.000000 -0.000000 0.000000 0.096598 0.000000 8 C 1 Z -0.000000 -0.000000 0.000000 0.000000 0.096598 9 C 1 X -0.000000 -0.000000 0.325448 0.000000 0.000000 10 C 1 Y -0.000000 -0.000000 0.000000 0.183356 0.000000 11 C 1 Z -0.000000 -0.000000 0.000000 0.000000 0.183356 12 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END OF RHF CALCULATION ...... STEP CPU TIME = 0.90 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.66% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -50.3111680346 TWO ELECTRON ENERGY = 12.7065897594 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -37.6045782752 ELECTRON-ELECTRON POTENTIAL ENERGY = 12.7065897594 NUCLEUS-ELECTRON POTENTIAL ENERGY = -87.9148474307 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -75.2082576713 TOTAL KINETIC ENERGY = 37.6036793961 VIRIAL RATIO (V/T) = 2.0000239040 MEMORY ASSIGNEMENT I10, I20, I21, I30, I31, I40, I41, I60 = **************************************************************** LAST = ******** --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = ******************************************************************************** LAST = ******** ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 C 1 S 1.974886 2 C 1 S -0.002428 0.237930 3 C 1 S 0.015244 -0.106177 0.158484 4 C 1 S -0.001783 -0.129660 0.284430 0.700571 5 C 1 S 0.000518 -0.030990 0.084731 0.271984 0.147470 6 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 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0.43727 0.21160 4 C 1 S 1.12746 0.22227 5 C 1 S 0.47505 0.15873 6 C 1 X 0.17536 0.15332 7 C 1 Y 0.00000 0.00000 8 C 1 Z 0.00000 0.00000 9 C 1 X 0.55116 0.28639 10 C 1 Y 0.00000 0.00000 11 C 1 Z 0.00000 0.00000 12 C 1 X 0.82867 0.30734 13 C 1 Y 0.00000 0.00000 14 C 1 Z 0.00000 0.00000 15 C 1 X 0.42625 0.18656 16 C 1 Y 0.00000 0.00000 17 C 1 Z 0.00000 0.00000 18 C 1 XX 0.00000 0.10619 19 C 1 YY 0.00001 0.10380 20 C 1 ZZ 0.00000 0.10380 21 C 1 XY 0.00000 0.00000 22 C 1 XZ 0.00000 0.00000 23 C 1 YZ 0.00000 0.00000 24 C 1 XX -0.00000 0.10999 25 C 1 YY -0.00000 0.10741 26 C 1 ZZ 0.00000 0.10741 27 C 1 XY 0.00000 0.00000 28 C 1 XZ 0.00000 0.00000 29 C 1 YZ 0.00000 0.00000 30 C 1 XX 0.00005 0.05474 31 C 1 YY 0.00014 0.04957 32 C 1 ZZ 0.00000 0.04957 33 C 1 XY 0.00000 0.00000 34 C 1 XZ 0.00000 0.00000 35 C 1 YZ 0.00000 0.00000 36 C 1 XXX 0.00005 0.19440 37 C 1 YYY 0.00000 0.00000 38 C 1 ZZZ 0.00003 0.00000 39 C 1 XXY 0.00000 0.00000 40 C 1 XXZ 0.00000 0.00000 41 C 1 YYX 0.00000 0.08872 42 C 1 YYZ 0.00000 0.00000 43 C 1 ZZX 0.00000 0.08872 44 C 1 ZZY 0.00000 0.00000 45 C 1 XYZ 0.00000 0.00000 46 C 1 XXX 0.00019 0.21623 47 C 1 YYY 0.00000 0.00000 48 C 1 ZZZ 0.00011 0.00000 49 C 1 XXY 0.00000 0.00000 50 C 1 XXZ 0.00000 0.00000 51 C 1 YYX 0.00000 0.09961 52 C 1 YYZ 0.00000 0.00000 53 C 1 ZZX 0.00000 0.09961 54 C 1 ZZY 0.00000 0.00000 55 C 1 XYZ 0.00000 0.00000 56 C 1XXXX 0.00000 0.06398 57 C 1YYYY 0.00000 0.06217 58 C 1ZZZZ 0.00000 0.06217 59 C 1XXXY 0.00000 0.00000 60 C 1XXXZ 0.00000 0.00000 61 C 1YYYX 0.00000 0.00000 62 C 1YYYZ 0.00000 0.00000 63 C 1ZZZX 0.00000 0.00000 64 C 1ZZZY 0.00000 0.00000 65 C 1XXYY 0.00000 0.06677 66 C 1XXZZ 0.00000 0.06677 67 C 1YYZZ 0.00000 0.06573 68 C 1XXYZ 0.00000 0.00000 69 C 1YYXZ 0.00000 0.00000 70 C 1ZZXY 0.00000 0.00000 71 C 1 S 0.00083 0.28673 72 C 1 S -0.00001 0.25297 73 C 1 S 0.00004 0.19468 74 C 1 X 0.00009 0.02189 75 C 1 Y 0.00000 0.00000 76 C 1 Z 0.00000 0.00000 77 C 1 X -0.00007 0.00087 78 C 1 Y 0.00000 0.00000 79 C 1 Z 0.00000 0.00000 80 C 1 X 0.00002 0.00006 81 C 1 Y 0.00000 0.00000 82 C 1 Z 0.00000 0.00000 83 C 1 XX 0.00000 0.08988 84 C 1 YY 0.00000 0.09029 85 C 1 ZZ 0.00000 0.09029 86 C 1 XY 0.00000 0.00000 87 C 1 XZ 0.00000 0.00000 88 C 1 YZ 0.00000 0.00000 89 C 1 XX -0.00000 0.10088 90 C 1 YY -0.00000 0.10106 91 C 1 ZZ 0.00000 0.10106 92 C 1 XY 0.00000 0.00000 93 C 1 XZ 0.00000 0.00000 94 C 1 YZ 0.00000 0.00000 95 C 1 XXX 0.00000 0.00228 96 C 1 YYY 0.00000 0.00000 97 C 1 ZZZ 0.00000 0.00000 98 C 1 XXY 0.00000 0.00000 99 C 1 XXZ 0.00000 0.00000 100 C 1 YYX 0.00000 0.00122 101 C 1 YYZ 0.00000 0.00000 102 C 1 ZZX 0.00000 0.00122 103 C 1 ZZY 0.00000 0.00000 104 C 1 XYZ 0.00000 0.00000 105 C 1 S 0.00346 0.05367 106 C 1 X 0.01792 0.03898 107 C 1 Y 0.00000 0.00000 108 C 1 Z 0.00000 0.00000 109 C 1 XX 0.00002 0.00710 110 C 1 YY 0.00006 0.00530 111 C 1 ZZ 0.00000 0.00530 112 C 1 XY 0.00000 0.00000 113 C 1 XZ 0.00000 0.00000 114 C 1 YZ 0.00000 0.00000 115 C 1 XXX 0.00014 0.10875 116 C 1 YYY 0.00000 0.00000 117 C 1 ZZZ 0.00008 0.00000 118 C 1 XXY 0.00000 0.00000 119 C 1 XXZ 0.00000 0.00000 120 C 1 YYX 0.00000 0.05190 121 C 1 YYZ 0.00000 0.00000 122 C 1 ZZX 0.00000 0.05190 123 C 1 ZZY 0.00000 0.00000 124 C 1 XYZ 0.00000 0.00000 125 C 1XXXX 0.00000 0.03444 126 C 1YYYY 0.00000 0.03101 127 C 1ZZZZ 0.00000 0.03101 128 C 1XXXY 0.00000 0.00000 129 C 1XXXZ 0.00000 0.00000 130 C 1YYYX 0.00000 0.00000 131 C 1YYYZ 0.00000 0.00000 132 C 1ZZZX 0.00000 0.00000 133 C 1ZZZY 0.00000 0.00000 134 C 1XXYY 0.00000 0.03375 135 C 1XXZZ 0.00000 0.03375 136 C 1YYZZ 0.00000 0.03186 137 C 1XXYZ 0.00000 0.00000 138 C 1YYXZ 0.00000 0.00000 139 C 1ZZXY 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 6.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.000000 6.000000 1 C 6.000000 -0.000000 6.000000 -0.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 4.00 2.00 0.00 0.00 0.00 0.00 0.00 6.00 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C -0.000 0.000 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.67% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Nov 29 10:43:44 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 2.716 + 0.308 = 3.24 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 236 Nov 29 10:43 /home/kml/C_bigbasis.F05 -rw-r--r-- 1 kml kml 73266512 Nov 29 10:43 /home/kml/C_bigbasis.F08 -rw-r--r-- 1 kml kml 2388560 Nov 29 10:43 /home/kml/C_bigbasis.F10 Thu Nov 29 10:43:48 CET 2012 0.0u 0.0s 0:06.93 0.5% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_sp.inp0000664000175000017500000000263112106006164020526 0ustar noelnoel00000000000000 $CONTRL COORD=PRINAXIS UNITS=ANGS NPRINT=3 RUNTYP=ENERGY SCFTYP=RHF DFTTYP=B3LYP $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DATA divinylbenzene cnh 2 C 6.0 -1.4152533224 0.2302217854 0.0000000000 C 6.0 1.4152533224 -0.2302217854 0.0000000000 C 6.0 -0.4951331558 1.3144608674 0.0000000000 C 6.0 0.4951331558 -1.3144608674 0.0000000000 C 6.0 0.8894090436 1.0909493743 0.0000000000 C 6.0 -0.8894090436 -1.0909493743 0.0000000000 H 1.0 -0.8795511985 2.3437343748 0.0000000000 H 1.0 0.8795511985 -2.3437343748 0.0000000000 H 1.0 1.5779041557 1.9450061275 0.0000000000 H 1.0 -1.5779041557 -1.9450061275 0.0000000000 C 6.0 2.8845844962 -0.5210893778 0.0000000000 C 6.0 -2.8845844962 0.5210893778 0.0000000000 H 1.0 3.1403356810 -1.5919605685 0.0000000000 H 1.0 -3.1403356810 1.5919605685 0.0000000000 C 6.0 3.8800428103 0.3822535424 0.0000000000 C 6.0 -3.8800428103 -0.3822535424 0.0000000000 H 1.0 3.6946765858 1.4624389570 0.0000000000 H 1.0 -3.6946765858 -1.4624389570 0.0000000000 H 1.0 4.9316453546 0.0711049543 0.0000000000 H 1.0 -4.9316453546 -0.0711049543 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/nh3_ts_ir.out0000664000175000017500000017212112106006164021164 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host vmware-bavm under operating system Linux at Sat Feb 24 03:04:17 PST 2007 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 9954004 2241912 7206448 24% / Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/vmware/Tools/gamess/gamess.01.x exam27 ****************************************************** * GAMESS VERSION = 22 FEB 2006 (R2) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Sat Feb 24 03:04:18 2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN $END INPUT CARD> $SYSTEM timlim=1 $END INPUT CARD> $BASIS GBASIS=AM1 $END INPUT CARD> $DATA INPUT CARD>ammonia...at the planar transition state INPUT CARD>C1 INPUT CARD>NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD>HYDROGEN 1.0 -0.4882960784 0.8457536168 0.0000000000 INPUT CARD>HYDROGEN 1.0 -0.4882960784 -0.8457536168 0.0000000000 INPUT CARD>HYDROGEN 1.0 0.9765921567 0.0000000000 0.0000000000 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=AM1 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- ammonia...at the planar transition state THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 -0.9227457891 1.5982425889 0.0000000000 HYDROGEN 1.0 -0.9227457891 -1.5982425889 0.0000000000 HYDROGEN 1.0 1.8454915779 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ NITROGEN HYDROGEN HYDROGEN HYDROGEN 1 NITROGEN 0.0000000 0.9765922 * 0.9765922 * 0.9765922 * 2 HYDROGEN 0.9765922 * 0.0000000 1.6915072 * 1.6915072 * 3 HYDROGEN 0.9765922 * 1.6915072 * 0.0000000 1.6915072 * 4 HYDROGEN 0.9765922 * 1.6915072 * 1.6915072 * 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 12.3176128678 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) THERE ARE 1 HEAVY AND 3 LIGHT ATOMS, YIELDING A TOTAL OF 33 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 7 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6.9005995655 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 538 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.0224221817 -9.0224221817 0.310702892 0.000000000 2 1 0 -9.1223308115 -0.0999086299 0.064202254 0.000000000 3 2 0 -9.1282370096 -0.0059061980 0.013946184 0.000000000 4 3 0 -9.1286552210 -0.0004182115 0.004857840 0.000000000 5 0 0 -9.1286916880 -0.0000364670 0.002704714 0.000000000 6 1 0 -9.1286961082 -0.0000044202 0.000007350 0.000000000 7 2 0 -9.1286961082 -0.0000000001 0.000002746 0.000000000 8 3 0 -9.1286961082 0.0000000000 0.000001024 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286961082 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.04162 KCAL/MOL ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.1849 -0.5938 -0.5938 -0.3515 0.1528 A A A A A 1 N 1 S 0.844456 0.000000 0.000000 0.000000 0.535625 2 N 1 X 0.000000 0.735105 -0.013722 0.000000 0.000000 3 N 1 Y 0.000000 0.013722 0.735105 0.000000 0.000000 4 N 1 Z 0.000000 0.000000 0.000000 1.000000 0.000000 5 H 2 S 0.309243 -0.267723 0.484368 0.000000 -0.487547 6 H 3 S 0.309243 -0.285613 -0.474039 0.000000 -0.487547 7 H 4 S 0.309243 0.553337 -0.010329 0.000000 -0.487547 6 7 0.2654 0.2654 A A 1 N 1 S 0.000000 0.000000 2 N 1 X 0.016614 0.677611 3 N 1 Y 0.677611 -0.016614 4 N 1 Z 0.000000 0.000000 5 H 2 S -0.512375 0.312811 6 H 3 S 0.527089 0.287324 7 H 4 S -0.014715 -0.600135 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 N -0.5885 5.5885 2 H 0.1962 0.8038 3 H 0.1962 0.8038 4 H 0.1962 0.8038 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% THE VIB 0 GRADIENT RMS = 6.91166244E-06 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 NITROGEN 0.000000000 0.000000000 0.000000000 2 HYDROGEN -0.000006912 0.000011971 0.000000000 3 HYDROGEN -0.000006912 -0.000011971 0.000000000 4 HYDROGEN 0.000013823 0.000000000 0.000000000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -9.1286961082 0.000000000E+00 0.000000000E+00 0.000000000E+00-6.912217378E-06 1.197134110E-05 0.000000000E+00-6.912214356E-06-1.197134269E-05 0.000000000E+00 1.382278634E-05 0.000000000E+00 0.000000000E+00 5.254113590E-11-4.175237976E-11 2.172193395E-16 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.010000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286508938 -9.1286508938 0.001722543 0.000000000 2 1 0 -9.1286574024 -0.0000065085 0.000476377 0.000000000 3 2 0 -9.1286579786 -0.0000005762 0.000147118 0.000000000 4 3 0 -9.1286580512 -0.0000000726 0.000059344 0.000000000 5 4 0 -9.1286580623 -0.0000000111 0.000027811 0.000000000 6 5 0 -9.1286580641 -0.0000000018 0.000012673 0.000000000 7 6 0 -9.1286580644 -0.0000000003 0.000005680 0.000000000 8 7 0 -9.1286580645 -0.0000000001 0.000002519 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286580645 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.01775 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -9.1286580645 7.630036265E-03 0.000000000E+00 0.000000000E+00-1.634817828E-03 1.557666852E-03 0.000000000E+00-1.634817828E-03-1.557666852E-03 0.000000000E+00-4.360400609E-03 0.000000000E+00 0.000000000E+00 -1.468100827E-02-5.854002439E-11-1.845765996E-18 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.010000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286510773 -9.1286510773 0.001497925 0.000000000 2 1 0 -9.1286576026 -0.0000065253 0.000416326 0.000000000 3 2 0 -9.1286581838 -0.0000005812 0.000146952 0.000000000 4 3 0 -9.1286582575 -0.0000000737 0.000055747 0.000000000 5 4 0 -9.1286582687 -0.0000000113 0.000024425 0.000000000 6 5 0 -9.1286582706 -0.0000000019 0.000011130 0.000000000 7 6 0 -9.1286582709 -0.0000000003 0.000004991 0.000000000 8 7 0 -9.1286582710 -0.0000000001 0.000002215 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286582710 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.01788 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -9.1286582710 -6.193796448E-05 7.568094938E-03 0.000000000E+00 1.575294958E-03-3.438588622E-03 0.000000000E+00-1.536381099E-03-3.403111246E-03 0.000000000E+00 2.302410555E-05 -7.263950701E-04 0.000000000E+00 -2.710303406E-05-1.470811131E-02-5.320666553E-17 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.010000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286783937 -9.1286783937 0.003261093 0.000000000 2 1 0 -9.1286929181 -0.0000145244 0.001805714 0.000000000 3 2 0 -9.1286973717 -0.0000044536 0.000999872 0.000000000 4 3 0 -9.1286987373 -0.0000013656 0.000553669 0.000000000 5 4 0 -9.1286991561 -0.0000004188 0.000306594 0.000000000 6 5 0 -9.1286992845 -0.0000001284 0.000169779 0.000000000 7 6 0 -9.1286993239 -0.0000000394 0.000094017 0.000000000 8 7 0 -9.1286993359 -0.0000000121 0.000052063 0.000000000 9 8 0 -9.1286993396 -0.0000000037 0.000028831 0.000000000 10 9 0 -9.1286993408 -0.0000000011 0.000015966 0.000000000 11 10 0 -9.1286993411 -0.0000000003 0.000008841 0.000000000 12 11 0 -9.1286993412 -0.0000000001 0.000004896 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286993412 AFTER 12 ITERATIONS HEAT OF FORMATION IS -3.04365 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -9.1286993412 0.000000000E+00 0.000000000E+00-6.430242480E-04-1.156740935E-05 2.003436948E-05 2.143414159E-04-1.156740937E-05-2.003436914E-05 2.143414152E-04 2.313317264E-05 0.000000000E+00 2.143414169E-04 8.163693505E-11-5.855813350E-11-3.883351818E-02 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.912746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286850530 -9.1286850530 0.001148627 0.000000000 2 1 0 -9.1286873515 -0.0000022985 0.000437937 0.000000000 3 2 0 -9.1286876621 -0.0000003106 0.000171433 0.000000000 4 3 0 -9.1286877099 -0.0000000477 0.000068172 0.000000000 5 4 0 -9.1286877176 -0.0000000077 0.000027371 0.000000000 6 5 0 -9.1286877189 -0.0000000013 0.000011058 0.000000000 7 6 0 -9.1286877191 -0.0000000002 0.000004487 0.000000000 8 7 0 -9.1286877191 0.0000000000 0.000001827 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286877191 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.03635 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -9.1286877191 -1.620951330E-03 1.564874121E-03 0.000000000E+00 1.684177513E-03-1.773325067E-03 0.000000000E+00 1.486501117E-04-1.624869869E-04 0.000000000E+00-2.118762944E-04 3.709379331E-04 0.000000000E+00 6.033796224E-03 1.931342849E-03 2.129493104E-16 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.608243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286751754 -9.1286751754 0.000753191 0.000000000 2 1 0 -9.1286771905 -0.0000020151 0.000210873 0.000000000 3 2 0 -9.1286773542 -0.0000001637 0.000089162 0.000000000 4 3 0 -9.1286773731 -0.0000000189 0.000036934 0.000000000 5 4 0 -9.1286773758 -0.0000000027 0.000015166 0.000000000 6 5 0 -9.1286773762 -0.0000000004 0.000006207 0.000000000 7 6 0 -9.1286773763 -0.0000000001 0.000002539 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286773763 AFTER 7 ITERATIONS HEAT OF FORMATION IS -3.02986 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -9.1286773763 1.529864174E-03-3.391601928E-03 0.000000000E+00-1.755352992E-03 3.724410747E-03 0.000000000E+00 1.422684027E-04-3.608638026E-04 0.000000000E+00 8.322041523E-05 2.805498381E-05 0.000000000E+00 1.930534933E-03 3.773998112E-03-5.143095049E-16 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.010000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286908946 -9.1286908946 0.002279102 0.000000000 2 1 0 -9.1286947310 -0.0000038364 0.001271800 0.000000000 3 2 0 -9.1286959261 -0.0000011951 0.000709731 0.000000000 4 3 0 -9.1286962985 -0.0000003724 0.000396085 0.000000000 5 4 0 -9.1286964146 -0.0000001160 0.000221057 0.000000000 6 5 0 -9.1286964507 -0.0000000362 0.000123378 0.000000000 7 6 0 -9.1286964620 -0.0000000113 0.000068864 0.000000000 8 7 0 -9.1286964655 -0.0000000035 0.000038439 0.000000000 9 8 0 -9.1286964666 -0.0000000011 0.000021457 0.000000000 10 9 0 -9.1286964670 -0.0000000003 0.000011978 0.000000000 11 10 0 -9.1286964671 -0.0000000001 0.000006687 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286964671 AFTER 11 ITERATIONS HEAT OF FORMATION IS -3.04184 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -9.1286964671 6.564342234E-06-1.136691847E-05 2.134190069E-04-1.316236870E-05 2.279692017E-05 -6.991332193E-05-7.142673832E-06-1.174350225E-05-7.175284249E-05 1.374070029E-05 3.135005498E-07-7.175284244E-05 1.651536624E-05-2.860537059E-05 1.293945201E-02 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.912746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286850530 -9.1286850530 0.001148627 0.000000000 2 1 0 -9.1286873515 -0.0000022985 0.000437937 0.000000000 3 2 0 -9.1286876621 -0.0000003106 0.000171433 0.000000000 4 3 0 -9.1286877099 -0.0000000477 0.000068172 0.000000000 5 4 0 -9.1286877176 -0.0000000077 0.000027371 0.000000000 6 5 0 -9.1286877189 -0.0000000013 0.000011058 0.000000000 7 6 0 -9.1286877191 -0.0000000002 0.000004487 0.000000000 8 7 0 -9.1286877191 0.0000000000 0.000001827 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286877191 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.03635 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -9.1286877191 -1.620951330E-03-1.564874120E-03 0.000000000E+00 1.486501117E-04 1.624869862E-04 0.000000000E+00 1.684177513E-03 1.773325067E-03 0.000000000E+00-2.118762944E-04 -3.709379327E-04 0.000000000E+00 6.033796225E-03-1.931342966E-03-8.829879648E-16 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.588243 0.000000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286751783 -9.1286751783 0.000753864 0.000000000 2 1 0 -9.1286772192 -0.0000020409 0.000212699 0.000000000 3 2 0 -9.1286773860 -0.0000001668 0.000089796 0.000000000 4 3 0 -9.1286774053 -0.0000000193 0.000037147 0.000000000 5 4 0 -9.1286774081 -0.0000000028 0.000015234 0.000000000 6 5 0 -9.1286774086 -0.0000000004 0.000006227 0.000000000 7 6 0 -9.1286774086 -0.0000000001 0.000002544 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286774086 AFTER 7 ITERATIONS HEAT OF FORMATION IS -3.02988 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -9.1286774086 -1.581461274E-03-3.450371934E-03 0.000000000E+00-1.573127934E-04-3.414268640E-04 0.000000000E+00 1.794483282E-03 3.762612659E-03 0.000000000E+00-5.570921466E-05 2.918613855E-05 0.000000000E+00 -1.939298732E-03 3.793113951E-03 4.396411119E-17 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.010000 4 HYDROGEN 1.845492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286908946 -9.1286908946 0.002279102 0.000000000 2 1 0 -9.1286947310 -0.0000038364 0.001271800 0.000000000 3 2 0 -9.1286959261 -0.0000011951 0.000709731 0.000000000 4 3 0 -9.1286962985 -0.0000003724 0.000396085 0.000000000 5 4 0 -9.1286964146 -0.0000001160 0.000221057 0.000000000 6 5 0 -9.1286964507 -0.0000000362 0.000123378 0.000000000 7 6 0 -9.1286964620 -0.0000000113 0.000068864 0.000000000 8 7 0 -9.1286964655 -0.0000000035 0.000038439 0.000000000 9 8 0 -9.1286964666 -0.0000000011 0.000021457 0.000000000 10 9 0 -9.1286964670 -0.0000000003 0.000011978 0.000000000 11 10 0 -9.1286964671 -0.0000000001 0.000006687 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286964671 AFTER 11 ITERATIONS HEAT OF FORMATION IS -3.04184 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -9.1286964671 6.564342579E-06 1.136691917E-05 2.134190069E-04-7.142673811E-06 1.174350225E-05 -7.175284249E-05-1.316236902E-05-2.279692045E-05-6.991332156E-05 1.374070025E-05 -3.135009600E-07-7.175284281E-05 1.651536623E-05 2.860525347E-05 1.293945201E-02 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.855492 0.000000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286703288 -9.1286703288 0.000868910 0.000000000 2 1 0 -9.1286722188 -0.0000018901 0.000203084 0.000000000 3 2 0 -9.1286723119 -0.0000000931 0.000047476 0.000000000 4 3 0 -9.1286723168 -0.0000000049 0.000011091 0.000000000 5 4 0 -9.1286723171 -0.0000000003 0.000002907 0.000000000 6 5 0 -9.1286723172 0.0000000000 0.000001049 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286723172 AFTER 6 ITERATIONS HEAT OF FORMATION IS -3.02669 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -9.1286723172 -4.265022572E-03 0.000000000E+00 0.000000000E+00-2.304431637E-04 8.075524810E-05 0.000000000E+00-2.304431640E-04-8.075524812E-05 0.000000000E+00 4.725908899E-03 0.000000000E+00 0.000000000E+00 2.662984237E-03-5.845297496E-11 6.543659941E-16 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.010000 0.000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286898977 -9.1286898977 0.001420327 0.000000000 2 1 0 -9.1286923117 -0.0000024139 0.000558343 0.000000000 3 2 0 -9.1286926917 -0.0000003801 0.000222343 0.000000000 4 3 0 -9.1286927533 -0.0000000616 0.000089260 0.000000000 5 4 0 -9.1286927634 -0.0000000101 0.000036029 0.000000000 6 5 0 -9.1286927651 -0.0000000017 0.000014601 0.000000000 7 6 0 -9.1286927654 -0.0000000003 0.000005936 0.000000000 8 7 0 -9.1286927655 0.0000000000 0.000002420 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286927655 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.03952 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -9.1286927655 -9.727252814E-06-7.264158186E-04 0.000000000E+00 3.629002956E-04 4.091840142E-05 0.000000000E+00-3.755360648E-04 1.650314791E-05 0.000000000E+00 2.236302205E-05 6.689942692E-04 0.000000000E+00 -1.358218027E-05 7.138913187E-03-5.049856534E-17 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 NITROGEN 0.000000 0.000000 0.000000 2 HYDROGEN -0.922746 1.598243 0.000000 3 HYDROGEN -0.922746 -1.598243 0.000000 4 HYDROGEN 1.845492 0.000000 0.010000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286908946 -9.1286908946 0.002279102 0.000000000 2 1 0 -9.1286947310 -0.0000038364 0.001271800 0.000000000 3 2 0 -9.1286959261 -0.0000011951 0.000709731 0.000000000 4 3 0 -9.1286962985 -0.0000003724 0.000396085 0.000000000 5 4 0 -9.1286964146 -0.0000001160 0.000221057 0.000000000 6 5 0 -9.1286964507 -0.0000000362 0.000123378 0.000000000 7 6 0 -9.1286964620 -0.0000000113 0.000068864 0.000000000 8 7 0 -9.1286964655 -0.0000000035 0.000038439 0.000000000 9 8 0 -9.1286964666 -0.0000000011 0.000021457 0.000000000 10 9 0 -9.1286964670 -0.0000000003 0.000011978 0.000000000 11 10 0 -9.1286964671 -0.0000000001 0.000006687 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -9.1286964671 AFTER 11 ITERATIONS HEAT OF FORMATION IS -3.04184 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -9.1286964671 -1.312374276E-05 0.000000000E+00 2.134190089E-04-6.599674618E-06 1.205700314E-05 -7.175284281E-05-6.599674294E-06-1.205700243E-05-7.175284247E-05 2.632309168E-05 0.000000000E+00-6.991332366E-05 -3.303048756E-05-5.855717329E-11 1.293945201E-02 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 NITROGEN 0.000000000 0.000000000 0.000000000 2 HYDROGEN -0.000006912 0.000011971 0.000000000 3 HYDROGEN -0.000006912 -0.000011971 0.000000000 4 HYDROGEN 0.000013823 0.000000000 0.000000000 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 NITROGEN HYDROGEN X Y Z X Y Z 1 NITROGEN X 0.763004-0.003097 0.000000-0.162443 0.153778 0.000328 Y-0.003097 0.756809 0.000000 0.157354-0.342108-0.000568 Z 0.000000 0.000000-0.064302-0.000233 0.000403 0.021388 2 HYDROGEN X-0.162443 0.157354-0.000233 0.169109-0.176687-0.000313 Y 0.153778-0.342108 0.000403-0.176687 0.371244 0.000541 Z 0.000328-0.000568 0.021388-0.000313 0.000541-0.006991 3 HYDROGEN X-0.162443-0.154717-0.000233 0.015556 0.014985-0.000012 Y-0.156358-0.342076-0.000403-0.015046-0.035115 0.000011 Z 0.000328 0.000568 0.021388-0.000012-0.000011-0.007175 4 HYDROGEN X-0.431962 0.000460 0.000466-0.022462 0.006909-0.000004 Y-0.000486-0.072641 0.000000 0.037038 0.002850 0.000016 Z-0.000656 0.000000 0.021388 0.000016 0.000004-0.007175 3 4 HYDROGEN HYDROGEN X Y Z X Y Z 3 HYDROGEN X 0.169109 0.179335-0.000313-0.022462-0.036978 0.000016 Y 0.179335 0.377458-0.000541-0.006916 0.002883-0.000004 Z-0.000313-0.000541-0.006991-0.000004-0.000016-0.007175 4 HYDROGEN X-0.022462-0.006916-0.000004 0.471209 0.000427 0.000625 Y-0.036978 0.002883-0.000016 0.000427 0.066899 0.000000 Z 0.000016-0.000004-0.007175 0.000625 0.000000-0.006991 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z NITROGEN D/DX -2.774308295 -0.000000003 0.000000000 D/DY -0.005121741 -2.779430010 0.000000000 D/DZ 0.000000005 -0.000000003 -7.338470851 HYDROGEN D/DX 1.140222143 0.364970885 0.000000000 D/DY 0.364818193 0.713182239 0.000000000 D/DZ 0.003120942 -0.005405623 2.445201873 HYDROGEN D/DX 1.140222143 -0.364970892 0.000000000 D/DY -0.366474331 0.716794609 0.000000000 D/DZ 0.003120942 0.005405617 2.445201873 HYDROGEN D/DX 0.503231042 -0.000000003 0.000000000 D/DY -0.002566670 1.349058985 0.000000000 D/DZ -0.006241867 -0.000000003 2.445201874 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 NITROGEN 14.00307 2 HYDROGEN 1.00782 3 HYDROGEN 1.00782 4 HYDROGEN 1.00782 MODES 2 TO 7 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 825.18 I 111.53 12.62 10.70 0.89 REDUCED MASS: 1.20751 1.00792 4.20903 4.25568 4.24699 IR INTENSITY: 21.64355 0.00003 0.00016 0.00000 0.00001 1 NITROGEN X -0.00000826 -0.00024946 0.17291798 0.16064354 0.05319354 Y -0.00000787 0.00268708 -0.16918498 0.16524294 0.05283059 Z -0.11280653 0.00025344 -0.00124985 -0.07494090 0.23036888 2 HYDROGEN X 0.00023427 -0.49702361 0.17274207 0.16298310 0.05476765 Y -0.00044962 -0.28528518 -0.17081400 0.16858258 0.05375206 Z 0.52135246 0.00074442 0.00347403 -0.07515690 0.23086728 3 HYDROGEN X 0.00025012 0.50087624 0.17979838 0.15648787 0.05160017 Y 0.00041728 -0.28603667 -0.17164012 0.16568077 0.05373891 Z 0.52135231 0.00011000 0.00344091 -0.07507720 0.23087112 4 HYDROGEN X -0.00051441 -0.00058362 0.17563417 0.16231506 0.05320644 Y 0.00000317 0.57534221 -0.16513206 0.16148786 0.05100618 Z 0.52135252 -0.00013009 -0.01066937 -0.07497151 0.23086234 TRANS. SAYVETZ X -0.00014599 -0.00019867 2.95369013 2.73505871 0.90569581 Y -0.00013967 0.04167925 -2.88066717 2.81353896 0.89952789 Z -0.00334172 0.00427899 -0.02128557 -1.27637046 3.92389185 TOTAL 0.00334782 0.04189880 4.12589164 4.12621730 4.12630132 ROT. SAYVETZ X 0.00000025 0.00102190 0.00005335 -0.00012838 -0.00000618 Y -0.00000026 0.00103654 0.02627497 -0.00027069 0.00001275 Z 0.00006150 3.20877379 0.02270224 -0.02095929 -0.01019693 TOTAL 0.00006150 3.20877412 0.03472418 0.02096143 0.01019694 6 7 8 9 10 FREQUENCY: 69.28 69.28 1687.22 1690.54 3624.01 REDUCED MASS: 1.00783 1.00793 1.10044 1.09828 1.09555 IR INTENSITY: 0.00009 0.00009 3.11469 3.10337 0.50955 1 NITROGEN X -0.00029104 0.00211462 -0.07446367 -0.03017690 -0.07583424 Y 0.00043519 -0.00193751 0.03051590 -0.07366946 0.02027361 Z -0.00000308 -0.00000458 -0.00000005 -0.00000009 0.00002528 2 HYDROGEN X 0.00031691 0.00127239 0.39832975 0.53982188 0.18447355 Y -0.00044407 -0.00194356 0.26611219 0.28702864 -0.37144686 Z 0.75401184 -0.30484555 -0.00035690 0.00028935 -0.00059934 3 HYDROGEN X -0.00072551 0.00167090 0.66071118 -0.10972884 0.00667726 Y -0.00035302 -0.00247295 -0.38586078 0.02153406 0.08522832 Z -0.64103992 -0.50054336 -0.00007001 -0.00045799 -0.00013121 4 HYDROGEN X -0.00013421 0.00099959 -0.03522530 -0.01513596 0.85275442 Y -0.00039902 -0.00173688 -0.29343469 0.71947830 0.01083148 Z -0.11298135 0.80537487 0.00042617 0.00016732 0.00116079 TRANS. SAYVETZ X -0.00462246 0.03358497 -0.01089304 -0.00436511 -0.00983835 Y 0.00488860 -0.03333260 0.01089987 0.00448675 0.00635077 Z -0.00005263 -0.00007833 -0.00000139 -0.00000265 0.00078762 TOTAL 0.00672817 0.04731827 0.01540992 0.00625980 0.01173651 ROT. SAYVETZ X 2.24707800 0.31522001 -0.00046210 0.00120379 -0.00075405 Y 0.31519776 -2.24692746 -0.00118967 -0.00046804 -0.00283837 Z -0.00167996 0.00151863 -0.01177599 0.00496513 -0.00006576 TOTAL 2.26907735 2.26893124 0.01184495 0.00513037 0.00293756 11 12 FREQUENCY: 3636.67 3663.97 REDUCED MASS: 1.07475 1.03177 IR INTENSITY: 0.39872 0.15604 1 NITROGEN X -0.00958755 -0.02394850 Y -0.06855602 -0.03482143 Z 0.00005948 -0.00009927 2 HYDROGEN X -0.42803706 0.13593466 Y 0.69653525 -0.27206963 Z 0.00107042 -0.00031906 3 HYDROGEN X 0.17895855 0.44858270 Y 0.28610253 0.78239585 Z -0.00052144 -0.00113025 4 HYDROGEN X 0.37722124 -0.24749501 Y -0.03317680 -0.01715833 Z 0.00046394 -0.00024293 TRANS. SAYVETZ X -0.00510968 0.00430706 Y -0.00310416 0.00942004 Z 0.00185379 -0.00309551 TOTAL 0.00625949 0.01081065 ROT. SAYVETZ X 0.00256409 0.00130662 Y -0.00035236 -0.00089599 Z 0.00219085 -0.00290204 TOTAL 0.00339095 0.00330634 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 5.14873 5.14873 10.29747 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 350.20026 350.20026 175.10013 1 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.032583 HARTREE/MOLECULE 7151.202012 CM**-1/MOLECULE 20.446333 KCAL/MOL 85.547458 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.76149E+06 14.831281 ROT. 1.87028E+02 5.231260 VIB. 1.00058E+00 0.000578 TOT. 5.16775E+08 20.063118 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.766 12.472 20.786 144.099 ROT. 3.718 3.718 -12.968 12.472 12.472 55.966 VIB. 85.559 85.559 85.546 0.319 0.319 0.044 TOTAL 92.996 95.475 35.812 25.262 33.577 200.110 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.787 2.981 4.968 34.441 ROT. 0.889 0.889 -3.099 2.981 2.981 13.376 VIB. 20.449 20.449 20.446 0.076 0.076 0.011 TOTAL 22.227 22.819 8.559 6.038 8.025 47.827 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Feb 24 03:04:18 2007 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.041993 + 0.066989 = 0.108982 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Sat Feb 24 03:04:21 PST 2007 Files used on the master node vmware-bavm were: -rwx------ 1 vmware vmware 389 2007-02-24 03:04 /tmp/exam27.F05* -rw-r--r-- 1 vmware vmware 0 2007-02-24 03:04 /tmp/exam27.F08 -rw-r--r-- 1 vmware vmware 1047136 2007-02-24 03:04 /tmp/exam27.F10 0.062u 0.547s 0:04.11 14.5% 0+0k 0+0io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/water_mp2.inp0000664000175000017500000000033012106006164021143 0ustar noelnoel00000000000000 $contrl scftyp=rhf mplevl=2 runtyp=energy exetyp=run units=angs coord=zmt $end $mp2 mp2prp=.t. $end $basis gbasis=sto ngauss=3 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicGAMESS-US/water_cis_saps.inp0000664000175000017500000000033012106006164022251 0ustar noelnoel00000000000000 $contrl scftyp=rhf cityp=cis runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=sto ngauss=3 $end $cis hamtyp=saps nstate=5 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicGAMESS-US/water_ccd.out0000664000175000017500000010756312106006164021237 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Sat Dec 1 21:08:15 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 271255460 35237020 89% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file water_ccd.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x water_ccd ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Sat Dec 1 21:08:16 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf cctyp=ccd runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 1.000000000000 7 P 16 1.1000000 1.000000000000 H 8 S 17 18.7311370 0.033494604338 8 S 18 2.8253944 0.234726953484 8 S 19 0.6401217 0.813757326146 9 S 20 0.1612778 1.000000000000 10 P 21 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CCD VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 25 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 25 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6979 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 16.67% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90451 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2365 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 9260 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =11894 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14964 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 25620 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 100 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 35125 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.7721462877 -75.7721462877 0.196992145 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.0063270323 -0.2341807447 0.066886660 0.050656767 3 2 0 -76.0179967055 -0.0116696732 0.030852913 0.011717167 4 3 0 -76.0191216531 -0.0011249476 0.004824152 0.002550245 5 4 0 -76.0191532961 -0.0000316430 0.002045299 0.001242992 6 5 0 -76.0191612048 -0.0000079087 0.000257412 0.000160046 7 6 0 -76.0191613929 -0.0000001881 0.000060099 0.000036812 8 7 0 -76.0191613980 -0.0000000051 0.000025969 0.000012141 9 8 0 -76.0191613986 -0.0000000006 0.000002302 0.000001313 10 9 0 -76.0191613986 -0.0000000000 0.000000556 0.000000347 11 10 0 -76.0191613986 -0.0000000000 0.000000035 0.000000026 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0191613986 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5655 -1.3229 -0.6887 -0.5599 -0.4943 A A A A A 1 O 1 S 0.994704 -0.211347 -0.000000 0.070899 0.000000 2 O 1 S 0.021002 0.477201 -0.000000 -0.158078 0.000000 3 O 1 X -0.000000 -0.000000 0.496612 0.000000 0.000000 4 O 1 Y 0.001425 0.076607 -0.000000 0.552199 0.000000 5 O 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.639574 6 O 1 S 0.004102 0.435551 -0.000000 -0.327468 0.000000 7 O 1 X -0.000000 -0.000000 0.282482 0.000000 0.000000 8 O 1 Y -0.000295 0.033630 -0.000000 0.393794 0.000000 9 O 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.500950 10 O 1 XX -0.003852 0.007598 -0.000000 0.000743 0.000000 11 O 1 YY -0.003845 0.008594 -0.000000 0.036562 0.000000 12 O 1 ZZ -0.003852 0.001263 -0.000000 -0.009240 0.000000 13 O 1 XY -0.000000 -0.000000 0.033309 0.000000 0.000000 14 O 1 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ -0.000000 -0.000000 -0.000000 0.000000 0.026598 16 H 2 S 0.000152 0.135166 0.236617 0.144885 0.000000 17 H 2 S -0.000291 0.014605 0.138337 0.100261 0.000000 18 H 2 X 0.000250 -0.020230 -0.011909 -0.014821 0.000000 19 H 2 Y 0.000181 -0.012751 -0.018106 0.005329 0.000000 20 H 2 Z -0.000000 -0.000000 -0.000000 0.000000 0.019545 21 H 3 S 0.000152 0.135166 -0.236617 0.144885 0.000000 22 H 3 S -0.000291 0.014605 -0.138337 0.100261 0.000000 23 H 3 X -0.000250 0.020230 -0.011909 0.014821 0.000000 24 H 3 Y 0.000181 -0.012751 0.018106 0.005329 0.000000 25 H 3 Z -0.000000 -0.000000 -0.000000 0.000000 0.019545 6 7 8 9 10 0.2049 0.2961 0.9956 1.0544 1.1316 A A A A A 1 O 1 S -0.099864 0.000000 0.000000 0.043318 -0.016301 2 O 1 S 0.061919 0.000000 0.000000 -0.268332 -0.879172 3 O 1 X 0.000000 -0.338418 0.185179 0.000000 0.000000 4 O 1 Y 0.226534 0.000000 0.000000 -0.449813 0.663014 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 1.352494 0.000000 0.000000 0.460252 1.629835 7 O 1 X 0.000000 -0.841257 0.249815 0.000000 0.000000 8 O 1 Y 0.509691 0.000000 0.000000 0.251380 -0.815142 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 XX -0.052111 0.000000 0.000000 0.241849 -0.297469 11 O 1 YY -0.040424 0.000000 0.000000 0.015432 -0.344705 12 O 1 ZZ -0.068448 0.000000 0.000000 -0.188440 -0.329188 13 O 1 XY 0.000000 -0.032696 -0.272182 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.063173 0.058634 -0.776958 0.696193 0.274635 17 H 2 S -1.016293 1.341369 0.691246 -0.622951 -0.277874 18 H 2 X 0.002497 -0.012964 -0.051924 0.174124 -0.038865 19 H 2 Y 0.001941 -0.005859 -0.103933 0.055321 -0.051435 20 H 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 3 S -0.063173 -0.058634 0.776958 0.696193 0.274635 22 H 3 S -1.016293 -1.341369 -0.691246 -0.622951 -0.277874 23 H 3 X -0.002497 -0.012964 -0.051924 -0.174124 0.038865 24 H 3 Y 0.001941 0.005859 0.103933 0.055321 -0.051435 25 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 1.1696 1.2954 1.4034 1.7972 1.8287 A A A A A 1 O 1 S -0.000000 -0.000000 -0.080198 0.000000 -0.027264 2 O 1 S -0.000000 -0.000000 -1.358997 0.000000 -0.294341 3 O 1 X -0.000000 -0.887852 -0.000000 0.000000 -0.000000 4 O 1 Y -0.000000 -0.000000 -0.452000 0.000000 -0.074769 5 O 1 Z -0.962854 -0.000000 -0.000000 0.000000 -0.000000 6 O 1 S -0.000000 -0.000000 3.393827 0.000000 0.814010 7 O 1 X -0.000000 1.746340 -0.000000 0.000000 -0.000000 8 O 1 Y -0.000000 -0.000000 1.058012 0.000000 0.489835 9 O 1 Z 1.035539 -0.000000 -0.000000 0.000000 -0.000000 10 O 1 XX -0.000000 -0.000000 -0.599111 0.000000 0.253746 11 O 1 YY -0.000000 -0.000000 -0.336569 0.000000 -0.796481 12 O 1 ZZ -0.000000 -0.000000 -0.298196 0.000000 0.263424 13 O 1 XY -0.000000 0.106732 -0.000000 0.000000 -0.000000 14 O 1 XZ -0.000000 -0.000000 -0.000000 0.672380 -0.000000 15 O 1 YZ 0.014566 -0.000000 -0.000000 0.000000 -0.000000 16 H 2 S -0.000000 -0.139312 -0.329371 0.000000 -0.229050 17 H 2 S -0.000000 -0.883415 -0.728280 0.000000 -0.130035 18 H 2 X -0.000000 0.176081 -0.006193 0.000000 0.179053 19 H 2 Y -0.000000 0.107127 0.120546 0.000000 -0.259142 20 H 2 Z 0.000746 -0.000000 -0.000000 0.361629 -0.000000 21 H 3 S -0.000000 0.139312 -0.329371 0.000000 -0.229050 22 H 3 S -0.000000 0.883415 -0.728280 0.000000 -0.130035 23 H 3 X -0.000000 0.176081 0.006193 0.000000 -0.179053 24 H 3 Y -0.000000 -0.107127 0.120546 0.000000 -0.259142 25 H 3 Z 0.000746 -0.000000 -0.000000 -0.361629 -0.000000 16 17 18 19 20 1.9291 2.5245 2.5294 2.7415 2.9402 A A A A A 1 O 1 S 0.000000 -0.044720 -0.000000 0.000000 0.000000 2 O 1 S 0.000000 -0.528673 -0.000000 0.000000 0.000000 3 O 1 X 0.000000 0.000000 -0.099685 -0.361646 0.000000 4 O 1 Y 0.000000 -0.227112 -0.000000 0.000000 0.000000 5 O 1 Z -0.008268 0.000000 -0.000000 0.000000 0.001618 6 O 1 S 0.000000 1.248596 -0.000000 0.000000 0.000000 7 O 1 X 0.000000 0.000000 0.548253 0.393369 0.000000 8 O 1 Y 0.000000 0.591548 -0.000000 0.000000 0.000000 9 O 1 Z -0.202069 0.000000 -0.000000 0.000000 -0.399445 10 O 1 XX 0.000000 0.486280 -0.000000 0.000000 0.000000 11 O 1 YY 0.000000 0.039657 -0.000000 0.000000 0.000000 12 O 1 ZZ 0.000000 -1.049779 -0.000000 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 -0.028465 0.775299 0.000000 14 O 1 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.784491 0.000000 -0.000000 0.000000 -0.716669 16 H 2 S 0.000000 -0.582692 -0.190962 -0.487992 0.000000 17 H 2 S 0.000000 -0.064865 -0.075819 0.204433 0.000000 18 H 2 X 0.000000 -0.153503 -0.497496 -0.265794 0.000000 19 H 2 Y 0.000000 -0.185923 0.554483 -0.317254 0.000000 20 H 2 Z 0.309220 0.000000 -0.000000 0.000000 0.745170 21 H 3 S 0.000000 -0.582692 0.190962 0.487992 0.000000 22 H 3 S 0.000000 -0.064865 0.075819 -0.204433 0.000000 23 H 3 X 0.000000 0.153503 -0.497496 -0.265794 0.000000 24 H 3 Y 0.000000 -0.185923 -0.554483 0.317254 0.000000 25 H 3 Z 0.309220 0.000000 -0.000000 0.000000 0.745170 21 22 23 24 25 2.9500 3.3141 3.6415 3.8760 4.0948 A A A A A 1 O 1 S 0.000000 0.011302 -0.229024 0.000000 -0.406100 2 O 1 S 0.000000 -0.140195 0.157098 0.000000 0.282673 3 O 1 X 0.000000 0.000000 -0.000000 0.641300 0.000000 4 O 1 Y 0.000000 -0.023398 0.418600 0.000000 -0.392426 5 O 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 6 O 1 S 0.000000 0.189577 2.604579 0.000000 2.622570 7 O 1 X 0.000000 0.000000 -0.000000 1.294811 0.000000 8 O 1 Y 0.000000 0.449680 0.786220 0.000000 -0.072865 9 O 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 10 O 1 XX 0.000000 -0.723947 0.135542 0.000000 -1.922024 11 O 1 YY 0.000000 0.899917 -0.319869 0.000000 -1.537358 12 O 1 ZZ 0.000000 -0.044389 -1.131163 0.000000 -1.174114 13 O 1 XY 0.000000 0.000000 -0.000000 1.449773 0.000000 14 O 1 XZ 0.873490 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.087468 -0.759477 -1.117747 0.575994 17 H 2 S 0.000000 -0.067837 -0.523868 -0.489859 -0.286667 18 H 2 X 0.000000 0.473777 0.754491 0.805135 -0.437674 19 H 2 Y 0.000000 -0.631189 0.493702 0.653004 -0.386402 20 H 2 Z -0.693737 0.000000 -0.000000 0.000000 0.000000 21 H 3 S 0.000000 -0.087468 -0.759477 1.117747 0.575994 22 H 3 S 0.000000 -0.067837 -0.523868 0.489859 -0.286667 23 H 3 X 0.000000 -0.473777 -0.754491 0.805135 0.437674 24 H 3 Y 0.000000 -0.631189 0.493702 -0.653004 -0.386402 25 H 3 Z 0.693737 0.000000 -0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99543 1.97763 2 O 1 S 0.90152 0.69606 3 O 1 X 0.78024 0.69765 4 O 1 Y 0.92965 0.86960 5 O 1 Z 1.14581 1.11476 6 O 1 S 0.90673 0.47763 7 O 1 X 0.48808 0.56541 8 O 1 Y 0.67131 0.71313 9 O 1 Z 0.83362 0.82762 10 O 1 XX 0.01023 0.18267 11 O 1 YY 0.00381 0.16995 12 O 1 ZZ 0.00468 0.16877 13 O 1 XY 0.01379 0.02010 14 O 1 XZ 0.00000 0.00000 15 O 1 YZ 0.00188 0.00086 16 H 2 S 0.46797 0.43052 17 H 2 S 0.15015 0.23231 18 H 2 X 0.01684 0.03794 19 H 2 Y 0.01230 0.02993 20 H 2 Z 0.00934 0.02838 21 H 3 S 0.46797 0.43052 22 H 3 S 0.15015 0.23231 23 H 3 X 0.01684 0.03794 24 H 3 Y 0.01230 0.02993 25 H 3 Z 0.00934 0.02838 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0927546 2 0.2970144 0.3822864 3 0.2970144 -0.0226926 0.3822864 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.686783 -0.686783 8.481849 -0.481849 2 H 0.656608 0.343392 0.759076 0.240924 3 H 0.656608 0.343392 0.759076 0.240924 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.875 1 3 0.990 0.875 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.750 1.750 -0.000 2 H 0.875 0.875 -0.000 3 H 0.875 0.875 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 2.184312 0.000000 2.184312 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 54.55% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CCD TOTAL NUMBER OF MOS = 25 NUMBER OF OCCUPIED MOS = 5 NUMBER OF FROZEN CORE MOS = 1 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 25 TOTAL NUMBER OF MOLECULAR ORBITALS = 25 TOTAL NUMBER OF ATOMIC ORBITALS = 25 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -61.2388629230 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 258177 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 12419 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 58.33% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCD THE AVAILABLE REPLICATED MEMORY IS 1000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 198000 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 70000 WORDS. 12419 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 22 [IJ|KL] TYPE, 228 [AJ|KL] TYPE, 609 [AB|IJ] TYPE, 898 [IA|BJ] TYPE, 4536 [AB|CI] TYPE, 6126 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 61.54% MEMORY REQUIRED FOR THE CCD ITERATIONS IS 67792 WORDS. ITER: 1 CCD CORR. ENERGY: -0.2031895306 CONV.: -3.5035E-03 ITER: 2 CCD CORR. ENERGY: -0.2059188837 CONV.: -1.7508E-03 ITER: 3 CCD CORR. ENERGY: -0.2068257184 CONV.: -3.4129E-04 ITER: 4 CCD CORR. ENERGY: -0.2069929022 CONV.: -1.2368E-04 ITER: 5 CCD CORR. ENERGY: -0.2070105024 CONV.: 2.4520E-05 ITER: 6 CCD CORR. ENERGY: -0.2070123076 CONV.: 7.0991E-06 ITER: 7 CCD CORR. ENERGY: -0.2070121160 CONV.: 1.3757E-06 ITER: 8 CCD CORR. ENERGY: -0.2070122473 CONV.: -1.7461E-07 ITER: 9 CCD CORR. ENERGY: -0.2070122338 CONV.: 4.7908E-08 ITER: 10 CCD CORR. ENERGY: -0.2070122283 CONV.: 4.7908E-08 THE CCD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.1988645057 CCD CORRELATION ENERGY: -0.2070122283 ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 77.27% SUMMARY OF RESULTS REFERENCE ENERGY: -76.0191613986 MBPT(2) ENERGY: -76.2180259042 CORR.E= -0.1988645057 CCD ENERGY: -76.2261736269 CORR.E= -0.2070122283 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CCD) = -76.2261736269 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Dec 1 21:08:16 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.120 + 0.52 = 0.172 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 199 Dec 1 21:08 /home/kml/water_ccd.F05 -rw-r--r-- 1 kml kml 360032 Dec 1 21:08 /home/kml/water_ccd.F08 -rw-r--r-- 1 kml kml 182424 Dec 1 21:08 /home/kml/water_ccd.F09 -rw-r--r-- 1 kml kml 1308800 Dec 1 21:08 /home/kml/water_ccd.F10 -rw-r--r-- 1 kml kml 388608 Dec 1 21:08 /home/kml/water_ccd.F70 -rw-r--r-- 1 kml kml 518400 Dec 1 21:08 /home/kml/water_ccd.F71 -rw-r--r-- 1 kml kml 4032000 Dec 1 21:08 /home/kml/water_ccd.F72 -rw-r--r-- 1 kml kml 1280 Dec 1 21:08 /home/kml/water_ccd.F73 -rw-r--r-- 1 kml kml 102400 Dec 1 21:08 /home/kml/water_ccd.F74 -rw-r--r-- 1 kml kml 0 Dec 1 21:08 /home/kml/water_ccd.F75 -rw-r--r-- 1 kml kml 0 Dec 1 21:08 /home/kml/water_ccd.F76 -rw-r--r-- 1 kml kml 0 Dec 1 21:08 /home/kml/water_ccd.F77 Sat Dec 1 21:08:19 CET 2012 0.0u 0.0s 0:03.42 0.5% 0+0k 0+32io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/water_ccsd(t).inp0000664000175000017500000000031312106006164021667 0ustar noelnoel00000000000000 $contrl scftyp=rhf cctyp=ccsd(t) runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_gopt_a.out0000664000175000017500000114513112106006164021402 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Thu Nov 29 23:35:21 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 241762648 64729832 79% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml Copying input file dvb_gopt_a.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x dvb_gopt_a ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Nov 29 23:35:21 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF DFTTYP=B3LYP $END INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=40 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6 -0.29126593 -1.36424454 0.00000000 INPUT CARD> C 6 -1.32704602 -0.42995272 0.00000000 INPUT CARD> C 6 -1.03575481 0.93441021 0.00000000 INPUT CARD> C 6 0.29126593 1.36424454 0.00000000 INPUT CARD> C 6 1.32704602 0.42995272 0.00000000 INPUT CARD> C 6 1.03575481 -0.93441021 0.00000000 INPUT CARD> H 1 -2.37312674 -0.76885967 0.00000000 INPUT CARD> H 1 -1.85222338 1.67097105 0.00000000 INPUT CARD> H 1 2.37312674 0.76885967 0.00000000 INPUT CARD> H 1 1.85222338 -1.67097105 0.00000000 INPUT CARD> C 6 0.61280896 2.87030233 0.00000000 INPUT CARD> H 1 1.63138838 3.19801551 0.00000000 INPUT CARD> C 6 -0.61280896 -2.87030233 0.00000000 INPUT CARD> H 1 -1.63138838 -3.19801551 0.00000000 INPUT CARD> C 6 -0.38987895 3.78199526 0.00000000 INPUT CARD> H 1 -1.41038749 3.46033966 0.00000000 INPUT CARD> H 1 -0.16025589 4.82706619 0.00000000 INPUT CARD> C 6 0.38987895 -3.78199526 0.00000000 INPUT CARD> H 1 1.41038749 -3.46033966 0.00000000 INPUT CARD> H 1 0.16025589 -4.82706619 0.00000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 110.383 IYY= 709.625 IZZ= 820.007 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.5811188317 0.5358294268 0.0000000000 C 6.0 2.5811188317 -0.5358294268 0.0000000000 C 6.0 -0.8266570180 2.5031199811 0.0000000000 C 6.0 0.8266570180 -2.5031199811 0.0000000000 C 6.0 1.7546858049 1.9672440476 0.0000000000 C 6.0 -1.7546858049 -1.9672440476 0.0000000000 H 1.0 -1.4782636034 4.4762736832 0.0000000000 H 1.0 1.4782636034 -4.4762736832 0.0000000000 H 1.0 3.1378391795 3.5179901351 0.0000000000 H 1.0 -3.1378391795 -3.5179901351 0.0000000000 C 6.0 5.4305450229 -1.1273583347 0.0000000000 C 6.0 -5.4305450229 1.1273583347 0.0000000000 H 1.0 6.0607049848 -3.0486625318 0.0000000000 H 1.0 -6.0607049848 3.0486625318 0.0000000000 C 6.0 7.1426553416 0.7771566367 0.0000000000 C 6.0 -7.1426553416 -0.7771566367 0.0000000000 H 1.0 6.5239217539 2.7021709984 0.0000000000 H 1.0 -6.5239217539 -2.7021709984 0.0000000000 H 1.0 9.1199745999 0.3544036681 0.0000000000 H 1.0 -9.1199745999 -0.3544036681 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.7899814 * 1.3948984 * 2.4162114 * 2.4162114 * 2 C 2.7899814 * 0.0000000 2.4162114 * 1.3948984 * 1.3948984 * 3 C 1.3948984 * 2.4162114 * 0.0000000 2.7899179 * 1.3951117 * 4 C 2.4162114 * 1.3948984 * 2.7899179 * 0.0000000 2.4160516 * 5 C 2.4162114 * 1.3948984 * 1.3951117 * 2.4160516 * 0.0000000 6 C 1.3948984 * 2.4162114 * 2.4160516 * 1.3951117 * 2.7899179 * 7 H 2.1653239 * 3.4130810 1.0996103 * 3.8895282 2.1655697 * 8 H 3.4130810 2.1653239 * 3.8895282 1.0996103 * 3.4128991 9 H 3.4130810 2.1653239 * 2.1655697 * 3.4128991 1.0996103 * 10 H 2.1653239 * 3.4130810 3.4128991 2.1655697 * 3.8895282 11 C 4.3299814 1.5400000 * 3.8281485 2.5427231 * 2.5427231 * 12 C 1.5400000 * 4.3299814 2.5427231 * 3.8281485 3.8281485 13 H 4.9508400 2.2712649 * 4.6812912 2.7847434 * 3.4982227 14 H 2.2712649 * 4.9508400 2.7847434 * 4.6812912 4.1751313 15 C 5.1471845 2.5118672 * 4.3149494 3.7661679 2.9199137 * 16 C 2.5118672 * 5.1471845 3.7661679 4.3149494 4.9271607 17 H 4.9526807 2.6998591 * 3.8911850 4.0837222 2.5535601 * 18 H 2.6998591 * 4.9526807 4.0837222 3.8911850 5.0296559 19 H 6.1926967 3.4921348 5.3849463 4.6418395 3.9898959 20 H 3.4921348 6.1926967 4.6418395 5.3849463 5.8843056 6 C 7 H 8 H 9 H 10 H 1 C 1.3948984 * 2.1653239 * 3.4130810 3.4130810 2.1653239 * 2 C 2.4162114 * 3.4130810 2.1653239 * 2.1653239 * 3.4130810 3 C 2.4160516 * 1.0996103 * 3.8895282 2.1655697 * 3.4128991 4 C 1.3951117 * 3.8895282 1.0996103 * 3.4128991 2.1655697 * 5 C 2.7899179 * 2.1655697 * 3.4128991 1.0996103 * 3.8895282 6 C 0.0000000 3.4128991 2.1655697 * 3.8895282 1.0996103 * 7 H 3.4128991 0.0000000 4.9891385 2.4948175 * 4.3205773 8 H 2.1655697 * 4.9891385 0.0000000 4.3205773 2.4948175 * 9 H 3.8895282 2.4948175 * 4.3205773 0.0000000 4.9891385 10 H 1.0996103 * 4.3205773 2.4948175 * 4.9891385 0.0000000 11 C 3.8281485 4.7073678 2.7413099 * 2.7413099 * 4.7073678 12 C 2.5427231 * 2.7413099 * 4.7073678 4.7073678 2.7413099 * 13 H 4.1751313 5.6366870 2.5398767 * 3.8036056 4.8739920 14 H 3.4982227 2.5398767 * 5.6366870 4.8739920 3.8036056 15 C 4.9271607 4.9642273 4.0881764 2.5680488 * 5.8959193 16 C 2.9199137 * 4.0881764 4.9642273 5.8959193 2.5680488 * 17 H 5.0296559 4.3373948 4.6431718 1.8431112 * 6.0807055 18 H 2.5535601 * 4.6431718 4.3373948 6.0807055 1.8431112 * 19 H 5.8843056 6.0175729 4.7840430 3.5810181 6.8025408 20 H 3.9898959 4.7840430 6.0175729 6.8025408 3.5810181 11 C 12 C 13 H 14 H 15 C 1 C 4.3299814 1.5400000 * 4.9508400 2.2712649 * 5.1471845 2 C 1.5400000 * 4.3299814 2.2712649 * 4.9508400 2.5118672 * 3 C 3.8281485 2.5427231 * 4.6812912 2.7847434 * 4.3149494 4 C 2.5427231 * 3.8281485 2.7847434 * 4.6812912 3.7661679 5 C 2.5427231 * 3.8281485 3.4982227 4.1751313 2.9199137 * 6 C 3.8281485 2.5427231 * 4.1751313 3.4982227 4.9271607 7 H 4.7073678 2.7413099 * 5.6366870 2.5398767 * 4.9642273 8 H 2.7413099 * 4.7073678 2.5398767 * 5.6366870 4.0881764 9 H 2.7413099 * 4.7073678 3.8036056 4.8739920 2.5680488 * 10 H 4.7073678 2.7413099 * 4.8739920 3.8036056 5.8959193 11 C 0.0000000 5.8699814 1.0700000 * 6.4700002 1.3552000 * 12 C 5.8699814 0.0000000 6.4700002 1.0700000 * 6.6560319 13 H 1.0700000 * 6.4700002 0.0000000 7.1801758 2.1039377 * 14 H 6.4700002 1.0700000 * 7.1801758 0.0000000 7.0895625 15 C 1.3552000 * 6.6560319 2.1039377 * 7.0895625 0.0000000 16 C 6.6560319 1.3552000 * 7.0895625 2.1039377 * 7.6040762 17 H 2.1074790 * 6.3806864 3.0530664 6.6620218 1.0700000 * 18 H 6.3806864 2.1074790 * 6.6620218 3.0530664 7.4627324 19 H 2.1039378 * 7.7106606 2.4215275 * 8.1588092 1.0700000 * 20 H 7.7106606 2.1039378 * 8.1588092 2.4215275 * 8.6266209 16 C 17 H 18 H 19 H 20 H 1 C 2.5118672 * 4.9526807 2.6998591 * 6.1926967 3.4921348 2 C 5.1471845 2.6998591 * 4.9526807 3.4921348 6.1926967 3 C 3.7661679 3.8911850 4.0837222 5.3849463 4.6418395 4 C 4.3149494 4.0837222 3.8911850 4.6418395 5.3849463 5 C 4.9271607 2.5535601 * 5.0296559 3.9898959 5.8843056 6 C 2.9199137 * 5.0296559 2.5535601 * 5.8843056 3.9898959 7 H 4.0881764 4.3373948 4.6431718 6.0175729 4.7840430 8 H 4.9642273 4.6431718 4.3373948 4.7840430 6.0175729 9 H 5.8959193 1.8431112 * 6.0807055 3.5810181 6.8025408 10 H 2.5680488 * 6.0807055 1.8431112 * 6.8025408 3.5810181 11 C 6.6560319 2.1074790 * 6.3806864 2.1039378 * 7.7106606 12 C 1.3552000 * 6.3806864 2.1074790 * 7.7106606 2.1039378 * 13 H 7.0895625 3.0530664 6.6620218 2.4215275 * 8.1588092 14 H 2.1039377 * 6.6620218 3.0530664 8.1588092 2.4215275 * 15 C 7.6040762 1.0700000 * 7.4627324 1.0700000 * 8.6266209 16 C 0.0000000 7.4627324 1.0700000 * 8.6266209 1.0700000 * 17 H 7.4627324 0.0000000 7.4734580 1.8522339 * 8.4349284 18 H 1.0700000 * 7.4734580 0.0000000 8.4349284 1.8522339 * 19 H 8.6266209 1.8522339 * 8.4349284 0.0000000 9.6594513 20 H 1.0700000 * 8.4349284 1.8522339 * 9.6594513 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 H 14 S 19 3.4252509 0.154328967295 14 S 20 0.6239137 0.535328142282 14 S 21 0.1688554 0.444634542185 H 16 S 22 3.4252509 0.154328967295 16 S 23 0.6239137 0.535328142282 16 S 24 0.1688554 0.444634542185 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 C 25 S 34 71.6168373 0.154328967295 25 S 35 13.0450963 0.535328142282 25 S 36 3.5305122 0.444634542185 26 L 37 2.9412494 -0.099967229187 0.155916274999 26 L 38 0.6834831 0.399512826089 0.607683718598 26 L 39 0.2222899 0.700115468880 0.391957393099 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 450.5718153685 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 40 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3658693633 -0.2835487421 0.0000000000 C 6.0 0.4374480869 -1.3245941461 0.0000000000 C 6.0 -0.9285398075 -1.0410207937 0.0000000000 H 1.0 0.7822634673 -2.3687421945 0.0000000000 H 1.0 -1.6604731056 -1.8616403425 0.0000000000 C 6.0 -2.8737208771 0.5965723824 0.0000000000 H 1.0 -3.2071871923 1.6132828525 0.0000000000 C 6.0 -3.7797307060 -0.4112536112 0.0000000000 H 1.0 -3.4523109680 -1.4299274159 0.0000000000 H 1.0 -4.8260830719 -0.1875423582 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3658693633 0.2835487421 0.0000000000 C 6.0 1.3658693633 -0.2835487421 0.0000000000 C 6.0 -0.4374480869 1.3245941461 0.0000000000 C 6.0 0.4374480869 -1.3245941461 0.0000000000 C 6.0 0.9285398075 1.0410207937 0.0000000000 C 6.0 -0.9285398075 -1.0410207937 0.0000000000 H 1.0 -0.7822634673 2.3687421945 0.0000000000 H 1.0 0.7822634673 -2.3687421945 0.0000000000 H 1.0 1.6604731056 1.8616403425 0.0000000000 H 1.0 -1.6604731056 -1.8616403425 0.0000000000 C 6.0 2.8737208771 -0.5965723824 0.0000000000 C 6.0 -2.8737208771 0.5965723824 0.0000000000 H 1.0 3.2071871923 -1.6132828525 0.0000000000 H 1.0 -3.2071871923 1.6132828525 0.0000000000 C 6.0 3.7797307060 0.4112536112 0.0000000000 C 6.0 -3.7797307060 -0.4112536112 0.0000000000 H 1.0 3.4523109680 1.4299274159 0.0000000000 H 1.0 -3.4523109680 -1.4299274159 0.0000000000 H 1.0 4.8260830719 0.1875423582 0.0000000000 H 1.0 -4.8260830719 -0.1875423582 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=BU 19=AG 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=BU 30=AU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1785 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6384 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 6384 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 6384 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 8977 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 256 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 256 II,JST,KST,LST = 15 1 1 1 NREC = 3 INTLOC = 9791 II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC = 9791 II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 6526 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 6526 II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC = 6526 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 1123 II,JST,KST,LST = 21 1 1 1 NREC = 9 INTLOC = 8715 II,JST,KST,LST = 22 1 1 1 NREC = 9 INTLOC = 8715 II,JST,KST,LST = 23 1 1 1 NREC = 11 INTLOC = 3780 II,JST,KST,LST = 24 1 1 1 NREC = 11 INTLOC = 3780 II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 3780 II,JST,KST,LST = 26 1 1 1 NREC = 12 INTLOC = 2455 II,JST,KST,LST = 27 1 1 1 NREC = 19 INTLOC = 6112 II,JST,KST,LST = 28 1 1 1 NREC = 19 INTLOC = 6112 II,JST,KST,LST = 29 1 1 1 NREC = 22 INTLOC = 2532 II,JST,KST,LST = 30 1 1 1 NREC = 22 INTLOC = 2532 SCHWARZ INEQUALITY TEST SKIPPED 21430 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354281 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.23 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.55% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 450.5718153685 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708602 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4308698697 -379.4308698697 0.194546746 0.647234174 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7524655813 -0.3215957117 0.047333693 0.032550358 3 2 0 -379.7588965327 -0.0064309513 0.015027770 0.009229042 4 3 0 -379.7593786956 -0.0004821629 0.005525438 0.004834652 5 4 0 -379.7594634381 -0.0000847425 0.001208080 0.001110190 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0289197556 -2.2694563175 0.041290801 0.093386750 7 6 0 -382.0363458485 -0.0074260929 0.013432554 0.005440521 8 7 0 -382.0365339172 -0.0001880687 0.011490960 0.004244536 9 8 0 -382.0366179761 -0.0000840588 0.005196015 0.003136448 10 9 0 -382.0366498680 -0.0000318919 0.000235289 0.000167048 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 11 10 0 -382.0354165240 0.0012333439 0.000379222 0.000270525 12 11 0 -382.0354171574 -0.0000006334 0.000241492 0.000084448 13 12 0 -382.0354171713 -0.0000000139 0.000210477 0.000104216 14 13 0 -382.0354172140 -0.0000000427 0.000073544 0.000042065 15 14 0 -382.0354172194 -0.0000000053 0.000009334 0.000006443 16 15 0 -382.0354172196 -0.0000000002 0.000001638 0.000000882 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 19.3 SECONDS ( 1.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0354172196 AFTER 16 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5774698424 TOTAL ELECTRON NUMBER = 69.9998518121 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0149 -10.0149 -10.0028 -10.0028 -10.0019 BU AG BU AG BU 1 C 1 S 0.699394 0.699357 0.024459 0.010398 -0.009577 2 C 1 S 0.031834 0.031611 -0.008001 -0.002736 0.003433 3 C 1 X 0.001421 0.001074 -0.003465 -0.002182 0.000324 4 C 1 Y -0.000293 -0.000220 -0.001427 -0.004812 -0.005091 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.699394 0.699357 -0.024459 0.010398 0.009577 7 C 2 S -0.031834 0.031611 0.008001 -0.002736 -0.003433 8 C 2 X 0.001421 -0.001074 -0.003465 0.002182 0.000324 9 C 2 Y -0.000293 0.000220 -0.001427 0.004812 -0.005091 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.018357 -0.019595 0.649602 0.637794 0.261212 12 C 3 S -0.008091 -0.007239 0.031673 0.031170 0.005369 13 C 3 X 0.002695 0.003081 0.002084 0.002124 -0.003910 14 C 3 Y 0.003550 0.003396 -0.001504 -0.001230 0.000488 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.018357 -0.019595 -0.649602 0.637794 -0.261212 17 C 4 S 0.008091 -0.007239 -0.031673 0.031170 -0.005369 18 C 4 X 0.002695 -0.003081 0.002084 -0.002124 -0.003910 19 C 4 Y 0.003550 -0.003396 -0.001504 0.001230 0.000488 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.017441 -0.018571 -0.259822 -0.288385 0.650109 22 C 5 S 0.008063 -0.007188 -0.017997 -0.018952 0.026638 23 C 5 X 0.001056 -0.001482 0.004467 0.004263 0.000805 24 C 5 Y -0.004324 0.004339 -0.000427 -0.000419 -0.001170 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S -0.017441 -0.018571 0.259822 -0.288385 -0.650109 27 C 6 S -0.008063 -0.007188 0.017997 -0.018952 -0.026638 28 C 6 X 0.001056 0.001482 0.004467 -0.004263 0.000805 29 C 6 Y -0.004324 -0.004339 -0.000427 0.000419 -0.001170 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000340 0.000205 -0.005902 -0.005841 -0.002176 32 H 8 S -0.000340 0.000205 0.005902 -0.005841 0.002176 33 H 9 S -0.000348 0.000210 0.002519 0.002704 -0.005803 34 H 10 S 0.000348 0.000210 -0.002519 0.002704 0.005803 35 C 11 S 0.025602 -0.026056 0.009075 -0.007868 -0.008535 36 C 11 S 0.006222 -0.006310 0.000236 -0.000351 -0.000284 37 C 11 X -0.003796 0.003846 0.000012 0.000027 -0.000032 38 C 11 Y 0.000881 -0.000893 -0.000030 -0.000067 -0.000022 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S -0.025602 -0.026056 -0.009075 -0.007868 0.008535 41 C 12 S -0.006222 -0.006310 -0.000236 -0.000351 0.000284 42 C 12 X -0.003796 -0.003846 0.000012 -0.000027 -0.000032 43 C 12 Y 0.000881 0.000893 -0.000030 0.000067 -0.000022 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S -0.000300 0.000311 -0.000046 0.000066 0.000048 46 H 14 S 0.000300 0.000311 0.000046 0.000066 -0.000048 47 C 15 S 0.000082 -0.000072 0.000508 0.000134 -0.000898 48 C 15 S -0.000471 0.000474 0.000031 0.000090 -0.000034 49 C 15 X 0.000239 -0.000248 -0.000049 -0.000019 0.000078 50 C 15 Y 0.000054 -0.000058 0.000057 -0.000003 -0.000119 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000082 -0.000072 -0.000508 0.000134 0.000898 53 C 16 S 0.000471 0.000474 -0.000031 0.000090 0.000034 54 C 16 X 0.000239 0.000248 -0.000049 0.000019 0.000078 55 C 16 Y 0.000054 0.000058 0.000057 0.000003 -0.000119 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000163 -0.000147 -0.000118 -0.000145 0.000234 58 H 18 S -0.000163 -0.000147 0.000118 -0.000145 -0.000234 59 H 19 S 0.000047 -0.000046 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C 11 X 0.221803 0.570164 0.268816 0.142903 0.235376 38 C 11 Y 0.605233 -0.175982 0.675036 0.398491 -0.097307 39 C 11 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 40 C 12 S -0.058561 -0.021898 0.049508 -0.020347 -0.015713 41 C 12 S 0.417314 0.183560 -0.362223 0.154182 0.101572 42 C 12 X -0.221803 -0.570164 0.268816 -0.142903 0.235376 43 C 12 Y -0.605233 0.175982 0.675036 -0.398491 -0.097307 44 C 12 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 45 H 13 S 0.219431 -0.316488 0.263463 0.176432 -0.078791 46 H 14 S 0.219431 -0.316488 -0.263463 0.176432 0.078791 47 C 15 S 0.061951 0.012698 0.064703 0.030072 -0.005268 48 C 15 S -0.448578 -0.094221 -0.480188 -0.233263 0.034637 49 C 15 X 0.549478 -0.241712 0.498690 0.231727 -0.095106 50 C 15 Y 0.277933 0.614145 0.310788 0.184904 0.152105 51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 52 C 16 S 0.061951 0.012698 -0.064703 0.030072 0.005268 53 C 16 S -0.448578 -0.094221 0.480188 -0.233263 -0.034637 54 C 16 X -0.549478 0.241712 0.498690 -0.231727 -0.095106 55 C 16 Y -0.277933 -0.614145 0.310788 -0.184904 0.152105 56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 57 H 17 S 0.103004 -0.508142 0.075903 -0.009014 -0.170031 58 H 18 S 0.103004 -0.508142 -0.075903 -0.009014 0.170031 59 H 19 S -0.192087 0.307296 -0.133369 -0.050164 0.070052 60 H 20 S -0.192087 0.307296 0.133369 -0.050164 -0.070052 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 21.78 TOTAL CPU TIME = 22.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 99.91% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1409.7474940247 TWO ELECTRON ENERGY = 577.1402614365 NUCLEAR REPULSION ENERGY = 450.5718153685 ------------------ TOTAL ENERGY = -382.0354172196 ELECTRON-ELECTRON POTENTIAL ENERGY = 577.1402614365 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1785.8284539779 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 450.5718153685 ------------------ TOTAL POTENTIAL ENERGY = -758.1163771728 TOTAL KINETIC ENERGY = 376.0809599532 VIRIAL RATIO (V/T) = 2.0158329134 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999441 0.999222 0.000186 -0.000493 -0.000561 2 0.999441 0.999222 0.000186 -0.000493 -0.000561 3 -0.000136 -0.000041 0.862534 0.831323 0.138169 4 -0.000136 -0.000041 0.862534 0.831323 0.138169 5 -0.000205 -0.000122 0.137701 0.169629 0.862882 6 -0.000205 -0.000122 0.137701 0.169629 0.862882 7 0.000002 0.000001 -0.000517 -0.000499 -0.000096 8 0.000002 0.000001 -0.000517 -0.000499 -0.000096 9 0.000002 0.000001 -0.000072 -0.000087 -0.000544 10 0.000002 0.000001 -0.000072 -0.000087 -0.000544 11 0.000895 0.000939 0.000167 0.000126 0.000148 12 0.000895 0.000939 0.000167 0.000126 0.000148 13 0.000001 0.000001 0.000000 0.000000 -0.000000 14 0.000001 0.000001 0.000000 0.000000 -0.000000 15 0.000000 0.000000 0.000001 -0.000000 0.000002 16 0.000000 0.000000 0.000001 -0.000000 0.000002 17 -0.000000 -0.000000 0.000000 0.000000 0.000001 18 -0.000000 -0.000000 0.000000 0.000000 0.000001 19 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0.000000 0.000002 0.000002 -0.000695 -0.000695 19 0.000000 0.000002 0.000002 -0.000692 -0.000692 20 0.000000 0.000002 0.000002 -0.000692 -0.000692 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.320061 0.265897 0.055170 0.111202 0.229166 2 0.320061 0.265897 0.055170 0.111202 0.229166 3 0.280167 0.061976 0.050066 0.427373 0.088417 4 0.280167 0.061976 0.050066 0.427373 0.088417 5 0.283945 0.092954 0.041705 0.337573 0.152842 6 0.283945 0.092954 0.041705 0.337573 0.152842 7 0.016364 0.004440 0.002824 0.062605 0.005056 8 0.016364 0.004440 0.002824 0.062605 0.005056 9 0.017735 0.011274 0.000158 0.048225 0.014863 10 0.017735 0.011274 0.000158 0.048225 0.014863 11 0.057472 0.303136 0.355516 0.005789 0.145273 12 0.057472 0.303136 0.355516 0.005789 0.145273 13 0.004329 0.032899 0.043851 0.000973 0.012654 14 0.004329 0.032899 0.043851 0.000973 0.012654 15 0.016770 0.187260 0.361882 0.003775 0.266576 16 0.016770 0.187260 0.361882 0.003775 0.266576 17 0.002309 0.023648 0.044478 0.002132 0.033161 18 0.002309 0.023648 0.044478 0.002132 0.033161 19 0.000847 0.016517 0.044350 0.000352 0.051991 20 0.000847 0.016517 0.044350 0.000352 0.051991 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.191243 0.225448 0.059753 0.118685 0.105674 2 0.191243 0.225448 0.059753 0.118685 0.105674 3 0.138279 0.265158 0.038390 0.168552 0.157586 4 0.138279 0.265158 0.038390 0.168552 0.157586 5 0.174039 0.213265 0.035609 0.226220 0.099320 6 0.174039 0.213265 0.035609 0.226220 0.099320 7 0.008056 0.113364 0.006706 0.038102 0.066386 8 0.008056 0.113364 0.006706 0.038102 0.066386 9 0.074052 0.014093 0.013699 0.104016 0.029204 10 0.074052 0.014093 0.013699 0.104016 0.029204 11 0.156355 0.048106 0.284326 0.097221 0.194975 12 0.156355 0.048106 0.284326 0.097221 0.194975 13 0.042594 0.001160 0.143657 0.060384 0.084850 14 0.042594 0.001160 0.143657 0.060384 0.084850 15 0.125806 0.076462 0.241411 0.115051 0.155494 16 0.125806 0.076462 0.241411 0.115051 0.155494 17 0.056718 0.005181 0.118068 0.028968 0.097580 18 0.056718 0.005181 0.118068 0.028968 0.097580 19 0.032858 0.037763 0.058382 0.042801 0.008931 20 0.032858 0.037763 0.058382 0.042801 0.008931 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.125561 0.110704 0.235175 0.014722 0.031160 2 0.125561 0.110704 0.235175 0.014722 0.031160 3 0.119574 0.140609 0.199559 0.041127 0.331390 4 0.119574 0.140609 0.199559 0.041127 0.331390 5 0.087679 0.250725 0.164508 0.086667 0.260015 6 0.087679 0.250725 0.164508 0.086667 0.260015 7 0.013225 0.134009 0.080406 0.000326 0.145952 8 0.013225 0.134009 0.080406 0.000326 0.145952 9 0.001023 0.223971 0.000414 0.042278 0.127067 10 0.001023 0.223971 0.000414 0.042278 0.127067 11 0.186115 0.013125 0.095926 0.216157 0.040393 12 0.186115 0.013125 0.095926 0.216157 0.040393 13 0.055602 0.016496 0.000504 0.052419 0.004772 14 0.055602 0.016496 0.000504 0.052419 0.004772 15 0.245900 0.049945 0.135564 0.355314 0.042031 16 0.245900 0.049945 0.135564 0.355314 0.042031 17 0.020209 0.026773 0.083146 0.000586 0.015961 18 0.020209 0.026773 0.083146 0.000586 0.015961 19 0.145113 0.033642 0.004798 0.190404 0.001259 20 0.145113 0.033642 0.004798 0.190404 0.001259 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.038669 0.100911 0.345957 0.240393 0.229585 2 0.038669 0.100911 0.345957 0.240393 0.229585 3 0.073536 0.117226 0.280357 0.017128 0.192003 4 0.073536 0.117226 0.280357 0.017128 0.192003 5 0.035306 0.092199 0.281335 0.067348 0.193610 6 0.035306 0.092199 0.281335 0.067348 0.193610 7 0.051638 0.002198 0.000000 0.001898 0.111092 8 0.051638 0.002198 0.000000 0.001898 0.111092 9 0.002287 -0.000006 0.000000 0.015811 0.159792 10 0.002287 -0.000006 0.000000 0.015811 0.159792 11 0.147406 0.266060 0.072025 0.197657 0.029710 12 0.147406 0.266060 0.072025 0.197657 0.029710 13 0.112271 0.100526 0.000000 0.091132 0.022661 14 0.112271 0.100526 0.000000 0.091132 0.022661 15 0.277195 0.247231 0.020327 0.156754 0.049532 16 0.277195 0.247231 0.020327 0.156754 0.049532 17 0.201797 0.047744 0.000000 0.089460 0.012003 18 0.201797 0.047744 0.000000 0.089460 0.012003 19 0.059894 0.025911 0.000000 0.122418 0.000011 20 0.059894 0.025911 0.000000 0.122418 0.000011 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.201753 0.339013 0.000273 0.000745 0.307466 2 0.201753 0.339013 0.000273 0.000745 0.307466 3 0.166084 0.050079 0.063823 0.518852 0.090260 4 0.166084 0.050079 0.063823 0.518852 0.090260 5 0.177981 0.059294 0.058283 0.479984 0.123277 6 0.177981 0.059294 0.058283 0.479984 0.123277 7 0.057374 0.000000 0.000000 0.000000 0.000000 8 0.057374 0.000000 0.000000 0.000000 0.000000 9 0.021785 0.000000 0.000000 0.000000 0.000000 10 0.021785 0.000000 0.000000 0.000000 0.000000 11 0.243988 0.357718 0.432801 0.000001 0.129549 12 0.243988 0.357718 0.432801 0.000001 0.129549 13 0.035104 0.000000 0.000000 0.000000 0.000000 14 0.035104 0.000000 0.000000 0.000000 0.000000 15 0.043934 0.193895 0.444820 0.000419 0.349448 16 0.043934 0.193895 0.444820 0.000419 0.349448 17 0.010765 0.000000 0.000000 0.000000 0.000000 18 0.010765 0.000000 0.000000 0.000000 0.000000 19 0.041233 0.000000 0.000000 0.000000 0.000000 20 0.041233 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99067 1.98498 2 C 1 S 1.14001 1.04124 3 C 1 X 0.92947 0.97348 4 C 1 Y 0.95078 1.00409 5 C 1 Z 0.99345 0.99260 6 C 2 S 1.99067 1.98498 7 C 2 S 1.14001 1.04124 8 C 2 X 0.92947 0.97348 9 C 2 Y 0.95078 1.00409 10 C 2 Z 0.99345 0.99260 11 C 3 S 1.99073 1.98540 12 C 3 S 1.14992 1.03517 13 C 3 X 0.95468 1.00830 14 C 3 Y 0.98010 1.01310 15 C 3 Z 1.00337 1.00365 16 C 4 S 1.99073 1.98540 17 C 4 S 1.14992 1.03517 18 C 4 X 0.95468 1.00830 19 C 4 Y 0.98010 1.01310 20 C 4 Z 1.00337 1.00365 21 C 5 S 1.99072 1.98539 22 C 5 S 1.14836 1.03486 23 C 5 X 0.96681 1.01102 24 C 5 Y 0.96887 1.01194 25 C 5 Z 1.00217 1.00251 26 C 6 S 1.99072 1.98539 27 C 6 S 1.14836 1.03486 28 C 6 X 0.96681 1.01102 29 C 6 Y 0.96887 1.01194 30 C 6 Z 1.00217 1.00251 31 H 7 S 0.92079 0.95660 32 H 8 S 0.92079 0.95660 33 H 9 S 0.92050 0.95454 34 H 10 S 0.92050 0.95454 35 C 11 S 1.99095 1.98541 36 C 11 S 1.17360 1.05695 37 C 11 X 0.93265 0.97983 38 C 11 Y 0.98889 1.02456 39 C 11 Z 0.99209 0.99177 40 C 12 S 1.99095 1.98541 41 C 12 S 1.17360 1.05695 42 C 12 X 0.93265 0.97983 43 C 12 Y 0.98889 1.02456 44 C 12 Z 0.99209 0.99177 45 H 13 S 0.91745 0.95563 46 H 14 S 0.91745 0.95563 47 C 15 S 1.99092 1.98583 48 C 15 S 1.17333 1.04023 49 C 15 X 0.99672 1.03101 50 C 15 Y 0.99568 1.03388 51 C 15 Z 1.00891 1.00947 52 C 16 S 1.99092 1.98583 53 C 16 S 1.17333 1.04023 54 C 16 X 0.99672 1.03101 55 C 16 Y 0.99568 1.03388 56 C 16 Z 1.00891 1.00947 57 H 17 S 0.91930 0.95276 58 H 18 S 0.91930 0.95276 59 H 19 S 0.91809 0.95377 60 H 20 S 0.91809 0.95377 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7769537 2 -0.0122777 4.7769537 3 0.4991602 -0.0293756 4.8059790 4 -0.0293756 0.4991602 -0.0117374 4.8059790 5 -0.0296667 0.5017418 0.5083319 -0.0310478 4.8077785 6 0.5017418 -0.0296667 -0.0310478 0.5083319 -0.0118816 7 -0.0255114 0.0014343 0.3889237 0.0000386 -0.0251204 8 0.0014343 -0.0255114 0.0000386 0.3889237 0.0014314 9 0.0014337 -0.0250817 -0.0249285 0.0014287 0.3890029 10 -0.0250817 0.0014337 0.0014287 -0.0249285 0.0000375 11 0.0000215 0.3969836 0.0008237 -0.0271446 -0.0252484 12 0.3969836 0.0000215 -0.0271446 0.0008237 0.0008601 13 -0.0000007 -0.0217233 -0.0000151 -0.0023362 0.0009420 14 -0.0217233 -0.0000007 -0.0023362 -0.0000151 0.0000040 15 -0.0000003 -0.0261636 0.0000447 0.0006561 -0.0075255 16 -0.0261636 -0.0000003 0.0006561 0.0000447 -0.0000081 17 -0.0000007 -0.0049480 -0.0000149 0.0000342 -0.0027780 18 -0.0049480 -0.0000007 0.0000342 -0.0000149 -0.0000013 19 0.0000000 0.0014125 -0.0000000 -0.0000166 0.0000716 20 0.0014125 0.0000000 -0.0000166 -0.0000000 0.0000001 6 7 8 9 10 6 4.8077785 7 0.0014314 0.5864347 8 -0.0251204 0.0000021 0.5864347 9 0.0000375 -0.0037747 -0.0000352 0.5881077 10 0.3890029 -0.0000352 -0.0037747 0.0000021 0.5881077 11 0.0008601 -0.0000156 -0.0038420 -0.0038501 -0.0000156 12 -0.0252484 -0.0038420 -0.0000156 -0.0000156 -0.0038501 13 0.0000040 0.0000003 0.0007821 0.0000351 -0.0000005 14 0.0009420 0.0007821 0.0000003 -0.0000005 0.0000351 15 -0.0000081 0.0000007 0.0000329 -0.0029886 0.0000001 16 -0.0075255 0.0000329 0.0000007 0.0000001 -0.0029886 17 -0.0000013 0.0000058 0.0000015 0.0011364 0.0000000 18 -0.0027780 0.0000015 0.0000058 0.0000000 0.0011364 19 0.0000001 -0.0000000 -0.0000023 -0.0000103 -0.0000000 20 0.0000716 -0.0000023 -0.0000000 -0.0000000 -0.0000103 11 12 13 14 15 11 4.8146307 12 0.0000001 4.8146307 13 0.3923138 -0.0000000 0.5776912 14 -0.0000000 0.3923138 0.0000000 0.5776912 15 0.5832421 0.0000000 -0.0276938 0.0000000 4.8587454 16 0.0000000 0.5832421 0.0000000 -0.0276938 -0.0000000 17 -0.0254310 -0.0000000 0.0020996 0.0000000 0.3937048 18 -0.0000000 -0.0254310 0.0000000 0.0020996 0.0000000 19 -0.0251381 -0.0000000 -0.0046497 -0.0000000 0.3935127 20 -0.0000000 -0.0251381 -0.0000000 -0.0046497 0.0000000 16 17 18 19 20 16 4.8587454 17 0.0000000 0.5782162 18 0.3937048 -0.0000000 0.5782162 19 0.0000000 -0.0227233 0.0000000 0.5756381 20 0.3935127 0.0000000 -0.0227233 -0.0000000 0.5756381 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.004392 -0.004392 5.996403 0.003597 2 C 6.004392 -0.004392 5.996403 0.003597 3 C 6.078804 -0.078804 6.045626 -0.045626 4 C 6.078804 -0.078804 6.045626 -0.045626 5 C 6.076924 -0.076924 6.045712 -0.045712 6 C 6.076924 -0.076924 6.045712 -0.045712 7 H 0.920787 0.079213 0.956604 0.043396 8 H 0.920787 0.079213 0.956604 0.043396 9 H 0.920499 0.079501 0.954540 0.045460 10 H 0.920499 0.079501 0.954540 0.045460 11 C 6.078190 -0.078190 6.038526 -0.038526 12 C 6.078190 -0.078190 6.038526 -0.038526 13 H 0.917449 0.082551 0.955633 0.044367 14 H 0.917449 0.082551 0.955633 0.044367 15 C 6.165560 -0.165560 6.100428 -0.100428 16 C 6.165560 -0.165560 6.100428 -0.100428 17 H 0.919301 0.080699 0.952762 0.047238 18 H 0.919301 0.080699 0.952762 0.047238 19 H 0.918095 0.081905 0.953767 0.046233 20 H 0.918095 0.081905 0.953767 0.046233 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.790 0.096 1 3 1.395 1.383 1 6 1.395 1.386 1 12 1.540 1.037 2 4 1.395 1.383 2 5 1.395 1.386 2 11 1.540 1.037 3 4 2.790 0.104 3 5 1.395 1.451 3 7 1.100 0.962 4 6 1.395 1.451 4 8 1.100 0.962 5 6 2.790 0.109 5 9 1.100 0.954 6 10 1.100 0.954 11 13 1.070 0.963 11 15 1.355 1.921 12 14 1.070 0.963 12 16 1.355 1.921 15 17 1.070 0.963 15 19 1.070 0.971 16 18 1.070 0.963 16 20 1.070 0.971 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.975 3.975 -0.000 2 C 3.975 3.975 -0.000 3 C 3.973 3.973 -0.000 4 C 3.973 3.973 -0.000 5 C 3.973 3.973 -0.000 6 C 3.973 3.973 -0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.994 0.994 0.000 10 H 0.994 0.994 0.000 11 C 3.964 3.964 0.000 12 C 3.964 3.964 0.000 13 H 0.993 0.993 0.000 14 H 0.993 0.993 0.000 15 C 3.967 3.967 0.000 16 C 3.967 3.967 0.000 17 H 0.993 0.993 0.000 18 H 0.993 0.993 0.000 19 H 0.993 0.993 0.000 20 H 0.993 0.993 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 22.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 99.95% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 22.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 99.86% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.11 TOTAL CPU TIME = 31.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.3 SECONDS, CPU UTILIZATION IS 99.87% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 22303/ 7054 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 24953 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.27 TOTAL CPU TIME = 31.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.6 SECONDS, CPU UTILIZATION IS 99.87% NSERCH= 0 ENERGY= -382.0354172 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0518978 -0.0156557 0.0000000 2 C 6.0 -0.0518978 0.0156557 0.0000000 3 C 6.0 -0.0079552 -0.0194586 0.0000000 4 C 6.0 0.0079552 0.0194586 0.0000000 5 C 6.0 0.0017748 -0.0202401 0.0000000 6 C 6.0 -0.0017748 0.0202401 0.0000000 7 H 1.0 0.0001729 0.0012733 0.0000000 8 H 1.0 -0.0001729 -0.0012733 0.0000000 9 H 1.0 0.0045657 0.0012103 0.0000000 10 H 1.0 -0.0045657 -0.0012103 0.0000000 11 C 6.0 0.0167459 -0.0527966 0.0000000 12 C 6.0 -0.0167459 0.0527966 0.0000000 13 H 1.0 -0.0020132 0.0255829 0.0000000 14 H 1.0 0.0020132 -0.0255829 0.0000000 15 C 6.0 0.0223015 0.0375005 0.0000000 16 C 6.0 -0.0223015 -0.0375005 0.0000000 17 H 1.0 -0.0017042 -0.0204881 0.0000000 18 H 1.0 0.0017042 0.0204881 0.0000000 19 H 1.0 -0.0228187 -0.0005812 0.0000000 20 H 1.0 0.0228187 0.0005812 0.0000000 MAXIMUM GRADIENT = 0.0527966 RMS GRADIENT = 0.0186109 NSERCH: 0 E= -382.0354172196 GRAD. MAX= 0.0527966 R.M.S.= 0.0186109 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.405834 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02055746 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.3945955456 -0.2932105823 0.0000000000 C 6.0 0.4359438489 -1.3311839618 0.0000000000 C 6.0 -0.9298889392 -1.0437677444 0.0000000000 H 1.0 0.7870826982 -2.3699484740 0.0000000000 H 1.0 -1.6635140812 -1.8578875639 0.0000000000 C 6.0 -2.8773315074 0.5582709854 0.0000000000 H 1.0 -3.1784837853 1.6257903872 0.0000000000 C 6.0 -3.8094790113 -0.3892324081 0.0000000000 H 1.0 -3.5079670682 -1.4478706195 -0.0000000000 H 1.0 -4.8878798765 -0.2101480534 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.3945955456 0.2932105823 0.0000000000 C 6.0 1.3945955456 -0.2932105823 0.0000000000 C 6.0 -0.4359438489 1.3311839618 0.0000000000 C 6.0 0.4359438489 -1.3311839618 0.0000000000 C 6.0 0.9298889392 1.0437677444 0.0000000000 C 6.0 -0.9298889392 -1.0437677444 0.0000000000 H 1.0 -0.7870826982 2.3699484740 -0.0000000000 H 1.0 0.7870826982 -2.3699484740 0.0000000000 H 1.0 1.6635140812 1.8578875639 0.0000000000 H 1.0 -1.6635140812 -1.8578875639 0.0000000000 C 6.0 2.8773315074 -0.5582709854 0.0000000000 C 6.0 -2.8773315074 0.5582709854 0.0000000000 H 1.0 3.1784837853 -1.6257903872 0.0000000000 H 1.0 -3.1784837853 1.6257903872 0.0000000000 C 6.0 3.8094790113 0.3892324081 0.0000000000 C 6.0 -3.8094790113 -0.3892324081 0.0000000000 H 1.0 3.5079670682 1.4478706195 0.0000000000 H 1.0 -3.5079670682 -1.4478706195 -0.0000000000 H 1.0 4.8878798765 0.2101480534 0.0000000000 H 1.0 -4.8878798765 -0.2101480534 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8501714 * 1.4129408 * 2.4473521 * 2.4426551 * 2 C 2.8501714 * 0.0000000 2.4473521 * 1.4129408 * 1.4154375 * 3 C 1.4129408 * 2.4473521 * 0.0000000 2.8014980 * 1.3957461 * 4 C 2.4473521 * 1.4129408 * 2.8014980 * 0.0000000 2.4257736 * 5 C 2.4426551 * 1.4154375 * 1.3957461 * 2.4257736 * 0.0000000 6 C 1.4154375 * 2.4426551 * 2.4257736 * 1.3957461 * 2.7958144 * 7 H 2.1637727 * 3.4426931 1.0965082 * 3.8979707 2.1695038 * 8 H 3.4426931 2.1637727 * 3.8979707 1.0965082 * 3.4167019 9 H 3.4351490 2.1678423 * 2.1645185 * 3.4171781 1.0959001 * 10 H 2.1678423 * 3.4351490 3.4171781 2.1645185 * 3.8917018 11 C 4.3559593 1.5062413 * 3.8141622 2.5608140 * 2.5217178 * 12 C 1.5062413 * 4.3559593 2.5608140 * 3.8141622 3.8380509 13 H 4.9593971 2.2266626 * 4.6698806 2.7583180 * 3.4903753 14 H 2.2266626 * 4.9593971 2.7583180 * 4.6698806 4.1493948 15 C 5.2049603 2.5094602 * 4.3486651 3.7868948 2.9530417 * 16 C 2.5094602 * 5.2049603 3.7868948 4.3486651 4.9512724 17 H 5.0367013 2.7381934 * 3.9456367 4.1425199 2.6095567 * 18 H 2.7381934 * 5.0367013 4.1425199 3.9456367 5.0894821 19 H 6.2830245 3.5293633 5.4405717 4.7112035 4.0448256 20 H 3.5293633 6.2830245 4.7112035 5.4405717 5.9513645 6 C 7 H 8 H 9 H 10 H 1 C 1.4154375 * 2.1637727 * 3.4426931 3.4351490 2.1678423 * 2 C 2.4426551 * 3.4426931 2.1637727 * 2.1678423 * 3.4351490 3 C 2.4257736 * 1.0965082 * 3.8979707 2.1645185 * 3.4171781 4 C 1.3957461 * 3.8979707 1.0965082 * 3.4171781 2.1645185 * 5 C 2.7958144 * 2.1695038 * 3.4167019 1.0959001 * 3.8917018 6 C 0.0000000 3.4167019 2.1695038 * 3.8917018 1.0959001 * 7 H 3.4167019 0.0000000 4.9944589 2.5035237 * 4.3177227 8 H 2.1695038 * 4.9944589 0.0000000 4.3177227 2.5035237 * 9 H 3.8917018 2.5035237 * 4.3177227 0.0000000 4.9875947 10 H 1.0959001 * 4.3177227 2.5035237 * 4.9875947 0.0000000 11 C 3.8380509 4.6906717 2.7661011 * 2.7039184 * 4.7231644 12 C 2.5217178 * 2.7661011 * 4.6906717 4.7231644 2.7039184 * 13 H 4.1493948 5.6295334 2.5045100 * 3.7988347 4.8475574 14 H 3.4903753 2.5045100 * 5.6295334 4.8475574 3.7988347 15 C 4.9512724 5.0051589 4.0924270 2.6004064 * 5.9163504 16 C 2.9530417 * 4.0924270 5.0051589 5.9163504 2.6004064 * 17 H 5.0894821 4.3929125 4.6881718 1.8894763 * 6.1377728 18 H 2.6095567 * 4.6881718 4.3929125 6.1377728 1.8894763 * 19 H 5.9513645 6.0720621 4.8449392 3.6209916 6.8700461 20 H 4.0448256 4.8449392 6.0720621 6.8700461 3.6209916 11 C 12 C 13 H 14 H 15 C 1 C 4.3559593 1.5062413 * 4.9593971 2.2266626 * 5.2049603 2 C 1.5062413 * 4.3559593 2.2266626 * 4.9593971 2.5094602 * 3 C 3.8141622 2.5608140 * 4.6698806 2.7583180 * 4.3486651 4 C 2.5608140 * 3.8141622 2.7583180 * 4.6698806 3.7868948 5 C 2.5217178 * 3.8380509 3.4903753 4.1493948 2.9530417 * 6 C 3.8380509 2.5217178 * 4.1493948 3.4903753 4.9512724 7 H 4.6906717 2.7661011 * 5.6295334 2.5045100 * 5.0051589 8 H 2.7661011 * 4.6906717 2.5045100 * 5.6295334 4.0924270 9 H 2.7039184 * 4.7231644 3.7988347 4.8475574 2.6004064 * 10 H 4.7231644 2.7039184 * 4.8475574 3.7988347 5.9163504 11 C 0.0000000 5.8619802 1.1091846 * 6.4376256 1.3291582 * 12 C 5.8619802 0.0000000 6.4376256 1.1091846 * 6.6889468 13 H 1.1091846 * 6.4376256 0.0000000 7.1402951 2.1115094 * 14 H 6.4376256 1.1091846 * 7.1402951 0.0000000 7.0965273 15 C 1.3291582 * 6.6889468 2.1115094 * 7.0965273 0.0000000 16 C 6.6889468 1.3291582 * 7.0965273 2.1115094 * 7.6586245 17 H 2.1029278 * 6.4469703 3.0912702 6.6888176 1.1007381 * 18 H 6.4469703 2.1029278 * 6.6888176 3.0912702 7.5445321 19 H 2.1523876 * 7.7730108 2.5085265 * 8.1896438 1.0931695 * 20 H 7.7730108 2.1523876 * 8.1896438 2.5085265 * 8.7179876 16 C 17 H 18 H 19 H 20 H 1 C 2.5094602 * 5.0367013 2.7381934 * 6.2830245 3.5293633 2 C 5.2049603 2.7381934 * 5.0367013 3.5293633 6.2830245 3 C 3.7868948 3.9456367 4.1425199 5.4405717 4.7112035 4 C 4.3486651 4.1425199 3.9456367 4.7112035 5.4405717 5 C 4.9512724 2.6095567 * 5.0894821 4.0448256 5.9513645 6 C 2.9530417 * 5.0894821 2.6095567 * 5.9513645 4.0448256 7 H 4.0924270 4.3929125 4.6881718 6.0720621 4.8449392 8 H 5.0051589 4.6881718 4.3929125 4.8449392 6.0720621 9 H 5.9163504 1.8894763 * 6.1377728 3.6209916 6.8700461 10 H 2.6004064 * 6.1377728 1.8894763 * 6.8700461 3.6209916 11 C 6.6889468 2.1029278 * 6.4469703 2.1523876 * 7.7730108 12 C 1.3291582 * 6.4469703 2.1029278 * 7.7730108 2.1523876 * 13 H 7.0965273 3.0912702 6.6888176 2.5085265 * 8.1896438 14 H 2.1115094 * 6.6888176 3.0912702 8.1896438 2.5085265 * 15 C 7.6586245 1.1007381 * 7.5445321 1.0931695 * 8.7179876 16 C 0.0000000 7.5445321 1.1007381 * 8.7179876 1.0931695 * 17 H 7.5445321 0.0000000 7.5900362 1.8536765 * 8.5579946 18 H 1.1007381 * 7.5900362 0.0000000 8.5579946 1.8536765 * 19 H 8.7179876 1.8536765 * 8.5579946 0.0000000 9.7847906 20 H 1.0931695 * 8.5579946 1.8536765 * 9.7847906 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 31.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.6 SECONDS, CPU UTILIZATION IS 99.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 351939 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 31.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.8 SECONDS, CPU UTILIZATION IS 99.84% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0445546040 -382.0445546040 0.024636653 0.012896375 2 1 0 -382.0461696715 -0.0016150675 0.016109917 0.003950637 3 2 0 -382.0460929053 0.0000767662 0.011008512 0.006485721 4 3 0 -382.0462287780 -0.0001358727 0.000742092 0.000451252 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0453096267 0.0009191513 0.000520091 0.000326579 6 5 0 -382.0453103352 -0.0000007085 0.000202358 0.000102140 7 6 0 -382.0453104210 -0.0000000858 0.000111820 0.000061174 8 7 0 -382.0453104327 -0.0000000117 0.000037778 0.000032678 9 8 0 -382.0453104358 -0.0000000031 0.000006452 0.000002837 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.5 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0453104358 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5497568196 TOTAL ELECTRON NUMBER = 69.9992092797 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 17.80 TOTAL CPU TIME = 49.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.6 SECONDS, CPU UTILIZATION IS 99.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 49.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.6 SECONDS, CPU UTILIZATION IS 99.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 58.6 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.7 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 58.9 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.9 SECONDS, CPU UTILIZATION IS 99.90% NSERCH= 1 ENERGY= -382.0453104 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0109025 0.0079920 0.0000000 2 C 6.0 -0.0109025 -0.0079920 0.0000000 3 C 6.0 0.0062489 -0.0069049 0.0000000 4 C 6.0 -0.0062489 0.0069049 0.0000000 5 C 6.0 -0.0002528 -0.0022702 0.0000000 6 C 6.0 0.0002528 0.0022702 0.0000000 7 H 1.0 -0.0008231 -0.0024145 0.0000000 8 H 1.0 0.0008231 0.0024145 0.0000000 9 H 1.0 0.0027372 -0.0021796 0.0000000 10 H 1.0 -0.0027372 0.0021796 0.0000000 11 C 6.0 0.0107273 0.0262959 0.0000000 12 C 6.0 -0.0107273 -0.0262959 0.0000000 13 H 1.0 0.0033049 -0.0057208 0.0000000 14 H 1.0 -0.0033049 0.0057208 0.0000000 15 C 6.0 -0.0074078 -0.0230087 0.0000000 16 C 6.0 0.0074078 0.0230087 0.0000000 17 H 1.0 -0.0057803 0.0027240 0.0000000 18 H 1.0 0.0057803 -0.0027240 0.0000000 19 H 1.0 -0.0012327 0.0049309 0.0000000 20 H 1.0 0.0012327 -0.0049309 0.0000000 MAXIMUM GRADIENT = 0.0262959 RMS GRADIENT = 0.0077343 NSERCH: 1 E= -382.0453104358 GRAD. MAX= 0.0262959 R.M.S.= 0.0077343 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0098932162 PREDICTED ENERGY CHANGE WAS -0.0124476210 RATIO= 0.795 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.258917 RADIUS OF STEP TAKEN= 0.25892 CURRENT TRUST RADIUS= 0.42426 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4098642703 -0.2685286798 0.0000000000 C 6.0 0.4617635740 -1.3302837293 0.0000000000 C 6.0 -0.9134114561 -1.0623216319 0.0000000000 H 1.0 0.8025969006 -2.3729801156 0.0000000000 H 1.0 -1.6434983170 -1.8797163733 0.0000000000 C 6.0 -2.8782155039 0.5524053187 0.0000000000 H 1.0 -3.1623093486 1.6243788325 0.0000000000 C 6.0 -3.8162425604 -0.4057801825 -0.0000000000 H 1.0 -3.5419780240 -1.4707214467 -0.0000000000 H 1.0 -4.8885862208 -0.1482132928 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4098642703 0.2685286798 0.0000000000 C 6.0 1.4098642703 -0.2685286798 0.0000000000 C 6.0 -0.4617635740 1.3302837293 0.0000000000 C 6.0 0.4617635740 -1.3302837293 0.0000000000 C 6.0 0.9134114561 1.0623216319 0.0000000000 C 6.0 -0.9134114561 -1.0623216319 0.0000000000 H 1.0 -0.8025969006 2.3729801156 -0.0000000000 H 1.0 0.8025969006 -2.3729801156 0.0000000000 H 1.0 1.6434983170 1.8797163733 0.0000000000 H 1.0 -1.6434983170 -1.8797163733 0.0000000000 C 6.0 2.8782155039 -0.5524053187 -0.0000000000 C 6.0 -2.8782155039 0.5524053187 0.0000000000 H 1.0 3.1623093486 -1.6243788325 0.0000000000 H 1.0 -3.1623093486 1.6243788325 0.0000000000 C 6.0 3.8162425604 0.4057801825 0.0000000000 C 6.0 -3.8162425604 -0.4057801825 -0.0000000000 H 1.0 3.5419780240 1.4707214467 0.0000000000 H 1.0 -3.5419780240 -1.4707214467 -0.0000000000 H 1.0 4.8885862208 0.1482132928 0.0000000000 H 1.0 -4.8885862208 -0.1482132928 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8704180 * 1.4234531 * 2.4615426 * 2.4551410 * 2 C 2.8704180 * 0.0000000 2.4615426 * 1.4234531 * 1.4204323 * 3 C 1.4234531 * 2.4615426 * 0.0000000 2.8162957 * 1.4010389 * 4 C 2.4615426 * 1.4234531 * 2.8162957 * 0.0000000 2.4348606 * 5 C 2.4551410 * 1.4204323 * 1.4010389 * 2.4348606 * 0.0000000 6 C 1.4204323 * 2.4551410 * 2.4348606 * 1.4010389 * 2.8020334 * 7 H 2.1903172 * 3.4456571 1.0969882 * 3.9131535 2.1592847 * 8 H 3.4456571 2.1903172 * 3.9131535 1.0969882 * 3.4370886 9 H 3.4523831 2.1609122 * 2.1757766 * 3.4206136 1.0959749 * 10 H 2.1609122 * 3.4523831 3.4206136 2.1757766 * 3.8978680 11 C 4.3659547 1.4955405 * 3.8340551 2.5385694 * 2.5431866 * 12 C 1.4955405 * 4.3659547 2.5385694 * 3.8340551 3.8257613 13 H 4.9485220 2.2157151 * 4.6758887 2.7165124 * 3.5036982 14 H 2.2157151 * 4.9485220 2.7165124 * 4.6758887 4.1142932 15 C 5.2279088 2.4990696 * 4.3767617 3.7770951 2.9761511 * 16 C 2.4990696 * 5.2279088 3.7770951 4.3767617 4.9522672 17 H 5.0956854 2.7515269 * 4.0062039 4.1633341 2.6601039 * 18 H 2.7515269 * 5.0956854 4.1633341 4.0062039 5.1251149 19 H 6.2995995 3.5035953 5.4793735 4.6671953 4.0789225 20 H 3.5035953 6.2995995 4.6671953 5.4793735 5.9269361 6 C 7 H 8 H 9 H 10 H 1 C 1.4204323 * 2.1903172 * 3.4456571 3.4523831 2.1609122 * 2 C 2.4551410 * 3.4456571 2.1903172 * 2.1609122 * 3.4523831 3 C 2.4348606 * 1.0969882 * 3.9131535 2.1757766 * 3.4206136 4 C 1.4010389 * 3.9131535 1.0969882 * 3.4206136 2.1757766 * 5 C 2.8020334 * 2.1592847 * 3.4370886 1.0959749 * 3.8978680 6 C 0.0000000 3.4370886 2.1592847 * 3.8978680 1.0959749 * 7 H 3.4370886 0.0000000 5.0100684 2.4953338 * 4.3350366 8 H 2.1592847 * 5.0100684 0.0000000 4.3350366 2.4953338 * 9 H 3.8978680 2.4953338 * 4.3350366 0.0000000 4.9937643 10 H 1.0959749 * 4.3350366 2.4953338 * 4.9937643 0.0000000 11 C 3.8257613 4.7017295 2.7609211 * 2.7275891 * 4.7124994 12 C 2.5431866 * 2.7609211 * 4.7017295 4.7124994 2.7275891 * 13 H 4.1142932 5.6302185 2.4756104 * 3.8190928 4.8125861 14 H 3.5036982 2.4756104 * 5.6302185 4.8125861 3.8190928 15 C 4.9522672 5.0203141 4.0992157 2.6255105 * 5.9188060 16 C 2.9761511 * 4.0992157 5.0203141 5.9188060 2.6255105 * 17 H 5.1251149 4.4372742 4.7199842 1.9420355 * 6.1737022 18 H 2.6601039 * 4.7199842 4.4372742 6.1737022 1.9420355 * 19 H 5.9269361 6.1105771 4.8012212 3.6781379 6.8396365 20 H 4.0789225 4.8012212 6.1105771 6.8396365 3.6781379 11 C 12 C 13 H 14 H 15 C 1 C 4.3659547 1.4955405 * 4.9485220 2.2157151 * 5.2279088 2 C 1.4955405 * 4.3659547 2.2157151 * 4.9485220 2.4990696 * 3 C 3.8340551 2.5385694 * 4.6758887 2.7165124 * 4.3767617 4 C 2.5385694 * 3.8340551 2.7165124 * 4.6758887 3.7770951 5 C 2.5431866 * 3.8257613 3.5036982 4.1142932 2.9761511 * 6 C 3.8257613 2.5431866 * 4.1142932 3.5036982 4.9522672 7 H 4.7017295 2.7609211 * 5.6302185 2.4756104 * 5.0203141 8 H 2.7609211 * 4.7017295 2.4756104 * 5.6302185 4.0992157 9 H 2.7275891 * 4.7124994 3.8190928 4.8125861 2.6255105 * 10 H 4.7124994 2.7275891 * 4.8125861 3.8190928 5.9188060 11 C 0.0000000 5.8614934 1.1089799 * 6.4207733 1.3409005 * 12 C 5.8614934 0.0000000 6.4207733 1.1089799 * 6.6960636 13 H 1.1089799 * 6.4207733 0.0000000 7.1102200 2.1328793 * 14 H 6.4207733 1.1089799 * 7.1102200 0.0000000 7.0841492 15 C 1.3409005 * 6.6960636 2.1328793 * 7.0841492 0.0000000 16 C 6.6960636 1.3409005 * 7.0841492 2.1328793 * 7.6755104 17 H 2.1292305 * 6.4855369 3.1182999 6.7060480 1.0996913 * 18 H 6.4855369 2.1292305 * 6.7060480 3.1182999 7.5937256 19 H 2.1289568 * 7.7773119 2.4742907 * 8.1851075 1.1028425 * 20 H 7.7773119 2.1289568 * 8.1851075 2.4742907 * 8.7224396 16 C 17 H 18 H 19 H 20 H 1 C 2.4990696 * 5.0956854 2.7515269 * 6.2995995 3.5035953 2 C 5.2279088 2.7515269 * 5.0956854 3.5035953 6.2995995 3 C 3.7770951 4.0062039 4.1633341 5.4793735 4.6671953 4 C 4.3767617 4.1633341 4.0062039 4.6671953 5.4793735 5 C 4.9522672 2.6601039 * 5.1251149 4.0789225 5.9269361 6 C 2.9761511 * 5.1251149 2.6601039 * 5.9269361 4.0789225 7 H 4.0992157 4.4372742 4.7199842 6.1105771 4.8012212 8 H 5.0203141 4.7199842 4.4372742 4.8012212 6.1105771 9 H 5.9188060 1.9420355 * 6.1737022 3.6781379 6.8396365 10 H 2.6255105 * 6.1737022 1.9420355 * 6.8396365 3.6781379 11 C 6.6960636 2.1292305 * 6.4855369 2.1289568 * 7.7773119 12 C 1.3409005 * 6.4855369 2.1292305 * 7.7773119 2.1289568 * 13 H 7.0841492 3.1182999 6.7060480 2.4742907 * 8.1851075 14 H 2.1328793 * 6.7060480 3.1182999 8.1851075 2.4742907 * 15 C 7.6755104 1.0996913 * 7.5937256 1.1028425 * 8.7224396 16 C 0.0000000 7.5937256 1.0996913 * 8.7224396 1.1028425 * 17 H 7.5937256 0.0000000 7.6703663 1.8874272 * 8.5846004 18 H 1.0996913 * 7.6703663 0.0000000 8.5846004 1.8874272 * 19 H 8.7224396 1.8874272 * 8.5846004 0.0000000 9.7816650 20 H 1.1028425 * 8.5846004 1.8874272 * 9.7816650 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 58.9 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.0 SECONDS, CPU UTILIZATION IS 99.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 351162 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 59.0 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.1 SECONDS, CPU UTILIZATION IS 99.88% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0482239132 -382.0482239132 0.018120027 0.007146436 2 1 0 -382.0490979693 -0.0008740561 0.008943193 0.002152823 3 2 0 -382.0490737772 0.0000241921 0.006127616 0.003574896 4 3 0 -382.0491174628 -0.0000436856 0.000494862 0.000264205 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0477927548 0.0013247081 0.000545620 0.000364553 6 5 0 -382.0477933827 -0.0000006279 0.000445595 0.000224617 7 6 0 -382.0477935404 -0.0000001577 0.000186660 0.000139564 8 7 0 -382.0477936044 -0.0000000640 0.000085271 0.000039746 9 8 0 -382.0477936098 -0.0000000054 0.000025401 0.000015289 10 9 0 -382.0477936108 -0.0000000010 0.000000870 0.000000623 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.9 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0477936108 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5299267294 TOTAL ELECTRON NUMBER = 69.9990072266 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 21.24 TOTAL CPU TIME = 80.3 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.3 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 80.3 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.4 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 89.4 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.5 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 89.7 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.7 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 2 ENERGY= -382.0477936 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0049118 -0.0028088 0.0000000 2 C 6.0 0.0049118 0.0028088 0.0000000 3 C 6.0 -0.0002785 0.0012838 0.0000000 4 C 6.0 0.0002785 -0.0012838 0.0000000 5 C 6.0 -0.0012569 0.0024653 0.0000000 6 C 6.0 0.0012569 -0.0024653 0.0000000 7 H 1.0 0.0022623 -0.0008726 0.0000000 8 H 1.0 -0.0022623 0.0008726 0.0000000 9 H 1.0 0.0035541 -0.0035763 0.0000000 10 H 1.0 -0.0035541 0.0035763 0.0000000 11 C 6.0 0.0028347 0.0063218 0.0000000 12 C 6.0 -0.0028347 -0.0063218 0.0000000 13 H 1.0 0.0014250 -0.0070012 0.0000000 14 H 1.0 -0.0014250 0.0070012 0.0000000 15 C 6.0 -0.0100478 0.0016100 0.0000000 16 C 6.0 0.0100478 -0.0016100 0.0000000 17 H 1.0 -0.0055549 0.0029832 0.0000000 18 H 1.0 0.0055549 -0.0029832 0.0000000 19 H 1.0 0.0044213 -0.0040208 0.0000000 20 H 1.0 -0.0044213 0.0040208 0.0000000 MAXIMUM GRADIENT = 0.0100478 RMS GRADIENT = 0.0034194 NSERCH: 2 E= -382.0477936108 GRAD. MAX= 0.0100478 R.M.S.= 0.0034194 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0024831750 PREDICTED ENERGY CHANGE WAS -0.0026890629 RATIO= 0.923 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.156179 RADIUS OF STEP TAKEN= 0.15618 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4090468482 -0.2624375014 0.0000000000 C 6.0 0.4662037859 -1.3320155578 0.0000000000 C 6.0 -0.9130558789 -1.0684309470 0.0000000000 H 1.0 0.8208963621 -2.3724342580 0.0000000000 H 1.0 -1.6305071873 -1.8992680323 0.0000000000 C 6.0 -2.8735625123 0.5510873329 0.0000000000 H 1.0 -3.1586169576 1.6132805901 0.0000000000 C 6.0 -3.8347500756 -0.3960063236 -0.0000000000 H 1.0 -3.5814364314 -1.4641423957 -0.0000000000 H 1.0 -4.9031664880 -0.1437407869 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4090468482 0.2624375014 0.0000000000 C 6.0 1.4090468482 -0.2624375014 0.0000000000 C 6.0 -0.4662037859 1.3320155578 0.0000000000 C 6.0 0.4662037859 -1.3320155578 0.0000000000 C 6.0 0.9130558789 1.0684309470 0.0000000000 C 6.0 -0.9130558789 -1.0684309470 0.0000000000 H 1.0 -0.8208963621 2.3724342580 -0.0000000000 H 1.0 0.8208963621 -2.3724342580 0.0000000000 H 1.0 1.6305071873 1.8992680323 0.0000000000 H 1.0 -1.6305071873 -1.8992680323 0.0000000000 C 6.0 2.8735625123 -0.5510873329 -0.0000000000 C 6.0 -2.8735625123 0.5510873329 0.0000000000 H 1.0 3.1586169576 -1.6132805901 0.0000000000 H 1.0 -3.1586169576 1.6132805901 0.0000000000 C 6.0 3.8347500756 0.3960063236 0.0000000000 C 6.0 -3.8347500756 -0.3960063236 -0.0000000000 H 1.0 3.5814364314 1.4641423957 0.0000000000 H 1.0 -3.5814364314 -1.4641423957 -0.0000000000 H 1.0 4.9031664880 0.1437407869 0.0000000000 H 1.0 -4.9031664880 -0.1437407869 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8665564 * 1.4258156 * 2.4614722 * 2.4580046 * 2 C 2.8665564 * 0.0000000 2.4614722 * 1.4258156 * 1.4202880 * 3 C 1.4258156 * 2.4614722 * 0.0000000 2.8224893 * 1.4042201 * 4 C 2.4614722 * 1.4258156 * 2.8224893 * 0.0000000 2.4416839 * 5 C 2.4580046 * 1.4202880 * 1.4042201 * 2.4416839 * 0.0000000 6 C 1.4202880 * 2.4580046 * 2.4416839 * 1.4042201 * 2.8108474 * 7 H 2.1904354 * 3.4518395 1.0992169 * 3.9216802 2.1695656 * 8 H 3.4518395 2.1904354 * 3.9216802 1.0992169 * 3.4420992 9 H 3.4522606 2.1730199 * 2.1720894 * 3.4346464 1.0977371 * 10 H 2.1730199 * 3.4522606 3.4346464 2.1720894 * 3.9085739 11 C 4.3591932 1.4926905 * 3.8340730 2.5308546 * 2.5429168 * 12 C 1.4926905 * 4.3591932 2.5308546 * 3.8340730 3.8217958 13 H 4.9378002 2.2103784 * 4.6705562 2.7070646 * 3.4977309 14 H 2.2103784 * 4.9378002 2.7070646 * 4.6705562 4.1079655 15 C 5.2454978 2.5134805 * 4.4016267 3.7859165 2.9980747 * 16 C 2.5134805 * 5.2454978 3.7859165 4.4016267 4.9685247 17 H 5.1331295 2.7749513 * 4.0497961 4.1860690 2.6975623 * 18 H 2.7749513 * 5.1331295 4.1860690 4.0497961 5.1589135 19 H 6.3133292 3.5176488 5.4992849 4.6759485 4.0958558 20 H 3.5176488 6.3133292 4.6759485 5.4992849 5.9411954 6 C 7 H 8 H 9 H 10 H 1 C 1.4202880 * 2.1904354 * 3.4518395 3.4522606 2.1730199 * 2 C 2.4580046 * 3.4518395 2.1904354 * 2.1730199 * 3.4522606 3 C 2.4416839 * 1.0992169 * 3.9216802 2.1720894 * 3.4346464 4 C 1.4042201 * 3.9216802 1.0992169 * 3.4346464 2.1720894 * 5 C 2.8108474 * 2.1695656 * 3.4420992 1.0977371 * 3.9085739 6 C 0.0000000 3.4420992 2.1695656 * 3.9085739 1.0977371 * 7 H 3.4420992 0.0000000 5.0208825 2.4966509 * 4.3477477 8 H 2.1695656 * 5.0208825 0.0000000 4.3477477 2.4966509 * 9 H 3.9085739 2.4966509 * 4.3477477 0.0000000 5.0063051 10 H 1.0977371 * 4.3477477 2.4966509 * 5.0063051 0.0000000 11 C 3.8217958 4.7112636 2.7442199 * 2.7476222 * 4.7015141 12 C 2.5429168 * 2.7442199 * 4.7112636 4.7015141 2.7476222 * 13 H 4.1079655 5.6322686 2.4578958 * 3.8305505 4.7976556 14 H 3.4977309 2.4578958 * 5.6322686 4.7976556 3.8305505 15 C 4.9685247 5.0577971 4.0923804 2.6680484 * 5.9276742 16 C 2.9980747 * 4.0923804 5.0577971 5.9276742 2.6680484 * 17 H 5.1589135 4.4950560 4.7265105 1.9988645 * 6.2029740 18 H 2.6975623 * 4.7265105 4.4950560 6.2029740 1.9988645 * 19 H 5.9411954 6.1426354 4.7954214 3.7137817 6.8456392 20 H 4.0958558 4.7954214 6.1426354 6.8456392 3.7137817 11 C 12 C 13 H 14 H 15 C 1 C 4.3591932 1.4926905 * 4.9378002 2.2103784 * 5.2454978 2 C 1.4926905 * 4.3591932 2.2103784 * 4.9378002 2.5134805 * 3 C 3.8340730 2.5308546 * 4.6705562 2.7070646 * 4.4016267 4 C 2.5308546 * 3.8340730 2.7070646 * 4.6705562 3.7859165 5 C 2.5429168 * 3.8217958 3.4977309 4.1079655 2.9980747 * 6 C 3.8217958 2.5429168 * 4.1079655 3.4977309 4.9685247 7 H 4.7112636 2.7442199 * 5.6322686 2.4578958 * 5.0577971 8 H 2.7442199 * 4.7112636 2.4578958 * 5.6322686 4.0923804 9 H 2.7476222 * 4.7015141 3.8305505 4.7976556 2.6680484 * 10 H 4.7015141 2.7476222 * 4.7976556 3.8305505 5.9276742 11 C 0.0000000 5.8518574 1.0997775 * 6.4087189 1.3493954 * 12 C 5.8518574 0.0000000 6.4087189 1.0997775 * 6.7101049 13 H 1.0997775 * 6.4087189 0.0000000 7.0935281 2.1199976 * 14 H 6.4087189 1.0997775 * 7.0935281 0.0000000 7.0985167 15 C 1.3493954 * 6.7101049 2.1199976 * 7.0985167 0.0000000 16 C 6.7101049 1.3493954 * 7.0985167 2.1199976 * 7.7102864 17 H 2.1359392 * 6.5192546 3.1063336 6.7417032 1.0977625 * 18 H 6.5192546 2.1359392 * 6.7417032 3.1063336 7.6459123 19 H 2.1452455 * 7.7873901 2.4760002 * 8.1946263 1.0977939 * 20 H 7.7873901 2.1452455 * 8.1946263 2.4760002 * 8.7545710 16 C 17 H 18 H 19 H 20 H 1 C 2.5134805 * 5.1331295 2.7749513 * 6.3133292 3.5176488 2 C 5.2454978 2.7749513 * 5.1331295 3.5176488 6.3133292 3 C 3.7859165 4.0497961 4.1860690 5.4992849 4.6759485 4 C 4.4016267 4.1860690 4.0497961 4.6759485 5.4992849 5 C 4.9685247 2.6975623 * 5.1589135 4.0958558 5.9411954 6 C 2.9980747 * 5.1589135 2.6975623 * 5.9411954 4.0958558 7 H 4.0923804 4.4950560 4.7265105 6.1426354 4.7954214 8 H 5.0577971 4.7265105 4.4950560 4.7954214 6.1426354 9 H 5.9276742 1.9988645 * 6.2029740 3.7137817 6.8456392 10 H 2.6680484 * 6.2029740 1.9988645 * 6.8456392 3.7137817 11 C 6.7101049 2.1359392 * 6.5192546 2.1452455 * 7.7873901 12 C 1.3493954 * 6.5192546 2.1359392 * 7.7873901 2.1452455 * 13 H 7.0985167 3.1063336 6.7417032 2.4760002 * 8.1946263 14 H 2.1199976 * 6.7417032 3.1063336 8.1946263 2.4760002 * 15 C 7.7102864 1.0977625 * 7.6459123 1.0977939 * 8.7545710 16 C 0.0000000 7.6459123 1.0977625 * 8.7545710 1.0977939 * 17 H 7.6459123 0.0000000 7.7383202 1.8682695 * 8.6356109 18 H 1.0977625 * 7.7383202 0.0000000 8.6356109 1.8682695 * 19 H 8.7545710 1.8682695 * 8.6356109 0.0000000 9.8105460 20 H 1.0977939 * 8.6356109 1.8682695 * 9.8105460 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 89.7 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.7 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 350232 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 89.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.9 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0503260995 -382.0503260995 0.007094651 0.004351527 2 1 0 -382.0505354140 -0.0002093144 0.002071217 0.000852081 3 2 0 -382.0505344859 0.0000009281 0.001194406 0.001068554 4 3 0 -382.0505391561 -0.0000046702 0.000384680 0.000171806 5 4 0 -382.0505392213 -0.0000000652 0.000144604 0.000093242 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0491136337 0.0014255877 0.000438827 0.000380961 7 6 0 -382.0491143113 -0.0000006776 0.000194113 0.000078446 8 7 0 -382.0491143673 -0.0000000560 0.000198381 0.000085695 9 8 0 -382.0491143878 -0.0000000205 0.000088609 0.000049555 10 9 0 -382.0491143968 -0.0000000091 0.000007655 0.000005884 11 10 0 -382.0491143970 -0.0000000001 0.000000786 0.000000658 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.6 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0491143970 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5244640610 TOTAL ELECTRON NUMBER = 69.9990319937 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 20.92 TOTAL CPU TIME = 110.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.8 SECONDS, CPU UTILIZATION IS 99.95% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 110.8 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.9 SECONDS, CPU UTILIZATION IS 99.95% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 119.9 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 119.9 SECONDS, CPU UTILIZATION IS 99.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 120.1 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 120.2 SECONDS, CPU UTILIZATION IS 99.95% NSERCH= 3 ENERGY= -382.0491144 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0041870 -0.0037102 0.0000000 2 C 6.0 0.0041870 0.0037102 0.0000000 3 C 6.0 -0.0012447 0.0037155 0.0000000 4 C 6.0 0.0012447 -0.0037155 0.0000000 5 C 6.0 0.0028935 -0.0006723 0.0000000 6 C 6.0 -0.0028935 0.0006723 0.0000000 7 H 1.0 0.0008096 0.0006687 0.0000000 8 H 1.0 -0.0008096 -0.0006687 0.0000000 9 H 1.0 0.0024976 -0.0011020 0.0000000 10 H 1.0 -0.0024976 0.0011020 0.0000000 11 C 6.0 -0.0081721 -0.0060143 0.0000000 12 C 6.0 0.0081721 0.0060143 0.0000000 13 H 1.0 0.0011097 0.0005087 0.0000000 14 H 1.0 -0.0011097 -0.0005087 0.0000000 15 C 6.0 0.0023225 0.0042113 0.0000000 16 C 6.0 -0.0023225 -0.0042113 0.0000000 17 H 1.0 -0.0032568 0.0013257 0.0000000 18 H 1.0 0.0032568 -0.0013257 0.0000000 19 H 1.0 0.0013777 0.0000621 0.0000000 20 H 1.0 -0.0013777 -0.0000621 0.0000000 MAXIMUM GRADIENT = 0.0081721 RMS GRADIENT = 0.0026196 NSERCH: 3 E= -382.0491143970 GRAD. MAX= 0.0081721 R.M.S.= 0.0026196 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013207862 PREDICTED ENERGY CHANGE WAS -0.0010787256 RATIO= 1.224 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.230276 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00075852 TRIM/QA STEP HAS LENGTH = 0.220871 RADIUS OF STEP TAKEN= 0.22087 CURRENT TRUST RADIUS= 0.22087 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4125738442 -0.2529793840 0.0000000000 C 6.0 0.4733455855 -1.3248605666 0.0000000000 C 6.0 -0.9092656023 -1.0769608061 -0.0000000000 H 1.0 0.8465226819 -2.3612141920 0.0000000000 H 1.0 -1.6112158257 -1.9227415060 -0.0000000000 C 6.0 -2.8797131382 0.5374985970 0.0000000000 H 1.0 -3.1403318609 1.6030966798 0.0000000000 C 6.0 -3.8564525365 -0.3926960830 -0.0000000000 H 1.0 -3.6337554589 -1.4658576485 -0.0000000000 H 1.0 -4.9169514354 -0.1161594167 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4125738442 0.2529793840 0.0000000000 C 6.0 1.4125738442 -0.2529793840 0.0000000000 C 6.0 -0.4733455855 1.3248605666 0.0000000000 C 6.0 0.4733455855 -1.3248605666 0.0000000000 C 6.0 0.9092656023 1.0769608061 0.0000000000 C 6.0 -0.9092656023 -1.0769608061 -0.0000000000 H 1.0 -0.8465226819 2.3612141920 -0.0000000000 H 1.0 0.8465226819 -2.3612141920 0.0000000000 H 1.0 1.6112158257 1.9227415060 0.0000000000 H 1.0 -1.6112158257 -1.9227415060 -0.0000000000 C 6.0 2.8797131382 -0.5374985970 -0.0000000000 C 6.0 -2.8797131382 0.5374985970 0.0000000000 H 1.0 3.1403318609 -1.6030966798 0.0000000000 H 1.0 -3.1403318609 1.6030966798 0.0000000000 C 6.0 3.8564525365 0.3926960830 0.0000000000 C 6.0 -3.8564525365 -0.3926960830 -0.0000000000 H 1.0 3.6337554589 1.4658576485 0.0000000000 H 1.0 -3.6337554589 -1.4658576485 -0.0000000000 H 1.0 4.9169514354 0.1161594167 0.0000000000 H 1.0 -4.9169514354 -0.1161594167 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8700965 * 1.4251593 * 2.4589166 * 2.4637134 * 2 C 2.8700965 * 0.0000000 2.4589166 * 1.4251593 * 1.4219916 * 3 C 1.4251593 * 2.4589166 * 0.0000000 2.8137602 * 1.4046594 * 4 C 2.4589166 * 1.4251593 * 2.8137602 * 0.0000000 2.4410596 * 5 C 2.4637134 * 1.4219916 * 1.4046594 * 2.4410596 * 0.0000000 6 C 1.4219916 * 2.4637134 * 2.4410596 * 1.4046594 * 2.8189420 * 7 H 2.1829036 * 3.4550724 1.1014944 * 3.9152521 2.1753389 * 8 H 3.4550724 2.1829036 * 3.9152521 1.1014944 * 3.4387474 9 H 3.4541872 2.1847700 * 2.1686074 * 3.4411725 1.0991265 * 10 H 2.1847700 * 3.4541872 3.4411725 2.1686074 * 3.9180404 11 C 4.3644682 1.4944728 * 3.8355423 2.5319051 * 2.5473796 * 12 C 1.4944728 * 4.3644682 2.5319051 * 3.8355423 3.8271895 13 H 4.9167030 2.1927071 * 4.6509782 2.6814606 * 3.4871715 14 H 2.1927071 * 4.9167030 2.6814606 * 4.6509782 4.0836330 15 C 5.2708785 2.5277341 * 4.4290047 3.7941288 3.0255791 16 C 2.5277341 * 5.2708785 3.7941288 4.4290047 4.9871796 17 H 5.1900398 2.8085670 * 4.1095206 4.2161948 2.7521057 * 18 H 2.8085670 * 5.1900398 4.2161948 4.1095206 5.2062430 19 H 6.3310039 3.5237658 5.5241525 4.6714207 4.1212480 20 H 3.5237658 6.3310039 4.6714207 5.5241525 5.9471288 6 C 7 H 8 H 9 H 10 H 1 C 1.4219916 * 2.1829036 * 3.4550724 3.4541872 2.1847700 * 2 C 2.4637134 * 3.4550724 2.1829036 * 2.1847700 * 3.4541872 3 C 2.4410596 * 1.1014944 * 3.9152521 2.1686074 * 3.4411725 4 C 1.4046594 * 3.9152521 1.1014944 * 3.4411725 2.1686074 * 5 C 2.8189420 * 2.1753389 * 3.4387474 1.0991265 * 3.9180404 6 C 0.0000000 3.4387474 2.1753389 * 3.9180404 1.0991265 * 7 H 3.4387474 0.0000000 5.0167452 2.4965450 * 4.3516700 8 H 2.1753389 * 5.0167452 0.0000000 4.3516700 2.4965450 * 9 H 3.9180404 2.4965450 * 4.3516700 0.0000000 5.0171511 10 H 1.0991265 * 4.3516700 2.4965450 * 5.0171511 0.0000000 11 C 3.8271895 4.7209500 2.7312638 * 2.7680077 * 4.6997171 12 C 2.5473796 * 2.7312638 * 4.7209500 4.6997171 2.7680077 * 13 H 4.0836330 5.6223456 2.4158441 * 3.8431407 4.7622871 14 H 3.4871715 2.4158441 * 5.6223456 4.7622871 3.8431407 15 C 4.9871796 5.0983369 4.0796690 2.7170070 * 5.9377309 16 C 3.0255791 4.0796690 5.0983369 5.9377309 2.7170070 * 17 H 5.2062430 4.5688681 4.7344636 2.0735017 * 6.2443837 18 H 2.7521057 * 4.7344636 4.5688681 6.2443837 2.0735017 * 19 H 5.9471288 6.1852975 4.7650572 3.7671776 6.8391582 20 H 4.1212480 4.7650572 6.1852975 6.8391582 3.7671776 11 C 12 C 13 H 14 H 15 C 1 C 4.3644682 1.4944728 * 4.9167030 2.1927071 * 5.2708785 2 C 1.4944728 * 4.3644682 2.1927071 * 4.9167030 2.5277341 * 3 C 3.8355423 2.5319051 * 4.6509782 2.6814606 * 4.4290047 4 C 2.5319051 * 3.8355423 2.6814606 * 4.6509782 3.7941288 5 C 2.5473796 * 3.8271895 3.4871715 4.0836330 3.0255791 6 C 3.8271895 2.5473796 * 4.0836330 3.4871715 4.9871796 7 H 4.7209500 2.7312638 * 5.6223456 2.4158441 * 5.0983369 8 H 2.7312638 * 4.7209500 2.4158441 * 5.6223456 4.0796690 9 H 2.7680077 * 4.6997171 3.8431407 4.7622871 2.7170070 * 10 H 4.6997171 2.7680077 * 4.7622871 3.8431407 5.9377309 11 C 0.0000000 5.8588915 1.0970056 * 6.3892949 1.3488076 * 12 C 5.8588915 0.0000000 6.3892949 1.0970056 * 6.7377219 13 H 1.0970056 * 6.3892949 0.0000000 7.0516957 2.1203815 * 14 H 6.3892949 1.0970056 * 7.0516957 0.0000000 7.1007085 15 C 1.3488076 * 6.7377219 2.1203815 * 7.1007085 0.0000000 16 C 6.7377219 1.3488076 * 7.1007085 2.1203815 * 7.7527895 17 H 2.1405644 * 6.5792951 3.1083673 6.7754774 1.0960245 * 18 H 6.5792951 2.1405644 * 6.7754774 3.1083673 7.7173466 19 H 2.1395347 * 7.8080411 2.4722902 * 8.1933385 1.0959610 * 20 H 7.8080411 2.1395347 * 8.1933385 2.4722902 * 8.7881483 16 C 17 H 18 H 19 H 20 H 1 C 2.5277341 * 5.1900398 2.8085670 * 6.3310039 3.5237658 2 C 5.2708785 2.8085670 * 5.1900398 3.5237658 6.3310039 3 C 3.7941288 4.1095206 4.2161948 5.5241525 4.6714207 4 C 4.4290047 4.2161948 4.1095206 4.6714207 5.5241525 5 C 4.9871796 2.7521057 * 5.2062430 4.1212480 5.9471288 6 C 3.0255791 5.2062430 2.7521057 * 5.9471288 4.1212480 7 H 4.0796690 4.5688681 4.7344636 6.1852975 4.7650572 8 H 5.0983369 4.7344636 4.5688681 4.7650572 6.1852975 9 H 5.9377309 2.0735017 * 6.2443837 3.7671776 6.8391582 10 H 2.7170070 * 6.2443837 2.0735017 * 6.8391582 3.7671776 11 C 6.7377219 2.1405644 * 6.5792951 2.1395347 * 7.8080411 12 C 1.3488076 * 6.5792951 2.1405644 * 7.8080411 2.1395347 * 13 H 7.1007085 3.1083673 6.7754774 2.4722902 * 8.1933385 14 H 2.1203815 * 6.7754774 3.1083673 8.1933385 2.4722902 * 15 C 7.7527895 1.0960245 * 7.7173466 1.0959610 * 8.7881483 16 C 0.0000000 7.7173466 1.0960245 * 8.7881483 1.0959610 * 17 H 7.7173466 0.0000000 7.8365598 1.8623311 * 8.6958247 18 H 1.0960245 * 7.8365598 0.0000000 8.6958247 1.8623311 * 19 H 8.7881483 1.8623311 * 8.6958247 0.0000000 9.8366467 20 H 1.0959610 * 8.6958247 1.8623311 * 9.8366467 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 120.1 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 120.2 SECONDS, CPU UTILIZATION IS 99.94% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 349103 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 120.3 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 120.3 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0508835003 -382.0508835003 0.011449818 0.006555076 2 1 0 -382.0513024604 -0.0004189602 0.002921904 0.000690296 3 2 0 -382.0513014382 0.0000010222 0.002316188 0.001412640 4 3 0 -382.0513065430 -0.0000051048 0.000270622 0.000198113 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0499910400 0.0013155030 0.000511482 0.000460248 6 5 0 -382.0499916985 -0.0000006584 0.000238002 0.000125369 7 6 0 -382.0499917706 -0.0000000721 0.000168477 0.000112638 8 7 0 -382.0499918110 -0.0000000404 0.000086592 0.000039974 9 8 0 -382.0499918173 -0.0000000064 0.000019190 0.000013925 10 9 0 -382.0499918179 -0.0000000006 0.000000891 0.000000575 11 10 0 -382.0499918179 0.0000000000 0.000000276 0.000000198 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 21.5 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0499918179 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5224083309 TOTAL ELECTRON NUMBER = 69.9991946337 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.75 TOTAL CPU TIME = 144.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.2 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 144.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.2 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.77 TOTAL CPU TIME = 153.9 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 154.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 154.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 154.3 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 4 ENERGY= -382.0499918 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0028799 0.0016398 0.0000000 2 C 6.0 0.0028799 -0.0016398 0.0000000 3 C 6.0 0.0010384 0.0007568 0.0000000 4 C 6.0 -0.0010384 -0.0007568 0.0000000 5 C 6.0 0.0038409 -0.0004906 0.0000000 6 C 6.0 -0.0038409 0.0004906 0.0000000 7 H 1.0 -0.0009569 0.0018064 0.0000000 8 H 1.0 0.0009569 -0.0018064 0.0000000 9 H 1.0 0.0016798 0.0007214 0.0000000 10 H 1.0 -0.0016798 -0.0007214 0.0000000 11 C 6.0 -0.0040872 -0.0050650 0.0000000 12 C 6.0 0.0040872 0.0050650 0.0000000 13 H 1.0 -0.0015791 0.0023778 0.0000000 14 H 1.0 0.0015791 -0.0023778 0.0000000 15 C 6.0 0.0034699 0.0047156 0.0000000 16 C 6.0 -0.0034699 -0.0047156 0.0000000 17 H 1.0 -0.0014319 -0.0000234 0.0000000 18 H 1.0 0.0014319 0.0000234 0.0000000 19 H 1.0 -0.0001078 0.0004554 0.0000000 20 H 1.0 0.0001078 -0.0004554 0.0000000 MAXIMUM GRADIENT = 0.0050650 RMS GRADIENT = 0.0020183 NSERCH: 4 E= -382.0499918179 GRAD. MAX= 0.0050650 R.M.S.= 0.0020183 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008774209 PREDICTED ENERGY CHANGE WAS -0.0006767161 RATIO= 1.297 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.281443 RADIUS OF STEP TAKEN= 0.28144 CURRENT TRUST RADIUS= 0.31236 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4170599088 -0.2302206270 -0.0000000000 C 6.0 0.4938612058 -1.3148153989 0.0000000000 C 6.0 -0.8929050778 -1.0926527396 -0.0000000000 H 1.0 0.8797998023 -2.3455564737 -0.0000000000 H 1.0 -1.5824747278 -1.9485787611 0.0000000000 C 6.0 -2.8844096091 0.5250588729 0.0000000000 H 1.0 -3.1353428948 1.5938761137 0.0000000000 C 6.0 -3.8798736852 -0.3796588502 -0.0000000000 H 1.0 -3.6975682453 -1.4623773836 -0.0000000000 H 1.0 -4.9336112002 -0.0800528046 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4170599088 0.2302206270 0.0000000000 C 6.0 1.4170599088 -0.2302206270 -0.0000000000 C 6.0 -0.4938612058 1.3148153989 -0.0000000000 C 6.0 0.4938612058 -1.3148153989 0.0000000000 C 6.0 0.8929050778 1.0926527396 0.0000000000 C 6.0 -0.8929050778 -1.0926527396 -0.0000000000 H 1.0 -0.8797998023 2.3455564737 0.0000000000 H 1.0 0.8797998023 -2.3455564737 -0.0000000000 H 1.0 1.5824747278 1.9485787611 -0.0000000000 H 1.0 -1.5824747278 -1.9485787611 0.0000000000 C 6.0 2.8844096091 -0.5250588729 -0.0000000000 C 6.0 -2.8844096091 0.5250588729 0.0000000000 H 1.0 3.1353428948 -1.5938761137 0.0000000000 H 1.0 -3.1353428948 1.5938761137 0.0000000000 C 6.0 3.8798736852 0.3796588502 0.0000000000 C 6.0 -3.8798736852 -0.3796588502 -0.0000000000 H 1.0 3.6975682453 1.4623773836 0.0000000000 H 1.0 -3.6975682453 -1.4623773836 -0.0000000000 H 1.0 4.9336112002 0.0800528046 0.0000000000 H 1.0 -4.9336112002 -0.0800528046 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8712787 * 1.4243039 * 2.4573880 * 2.4657103 * 2 C 2.8712787 * 0.0000000 2.4573880 * 1.4243039 * 1.4229309 * 3 C 1.4243039 * 2.4573880 * 0.0000000 2.8090129 * 1.4044490 * 4 C 2.4573880 * 1.4243039 * 2.8090129 * 0.0000000 2.4403153 * 5 C 2.4657103 * 1.4229309 * 1.4044490 * 2.4403153 * 0.0000000 6 C 1.4229309 * 2.4657103 * 2.4403153 * 1.4044490 * 2.8221761 * 7 H 2.1824972 * 3.4511146 1.1006252 * 3.9096377 2.1707718 * 8 H 3.4511146 2.1824972 * 3.9096377 1.1006252 * 3.4382342 9 H 3.4568718 2.1850695 * 2.1709046 * 3.4401774 1.0991431 * 10 H 2.1850695 * 3.4568718 3.4401774 2.1709046 * 3.9213001 11 C 4.3672746 1.4966779 * 3.8467975 2.5176253 * 2.5657516 * 12 C 1.4966779 * 4.3672746 2.5176253 * 3.8467975 3.8197211 13 H 4.9042533 2.1936391 * 4.6509793 2.6561815 * 3.4994235 14 H 2.1936391 * 4.9042533 2.6561815 * 4.6509793 4.0593111 15 C 5.2990412 2.5372041 * 4.4725915 3.7863338 3.0708862 16 C 2.5372041 * 5.2990412 3.7863338 4.4725915 4.9947091 17 H 5.2609535 2.8400011 * 4.1940262 4.2398748 2.8289277 * 18 H 2.8400011 * 5.2609535 4.2398748 4.1940262 5.2536296 19 H 6.3524463 3.5302128 5.5661562 4.6537122 4.1656530 20 H 3.5302128 6.3524463 4.6537122 5.5661562 5.9433602 6 C 7 H 8 H 9 H 10 H 1 C 1.4229309 * 2.1824972 * 3.4511146 3.4568718 2.1850695 * 2 C 2.4657103 * 3.4511146 2.1824972 * 2.1850695 * 3.4568718 3 C 2.4403153 * 1.1006252 * 3.9096377 2.1709046 * 3.4401774 4 C 1.4044490 * 3.9096377 1.1006252 * 3.4401774 2.1709046 * 5 C 2.8221761 * 2.1707718 * 3.4382342 1.0991431 * 3.9213001 6 C 0.0000000 3.4382342 2.1707718 * 3.9213001 1.0991431 * 7 H 3.4382342 0.0000000 5.0102626 2.4940704 * 4.3512469 8 H 2.1707718 * 5.0102626 0.0000000 4.3512469 2.4940704 * 9 H 3.9213001 2.4940704 * 4.3512469 0.0000000 5.0204324 10 H 1.0991431 * 4.3512469 2.4940704 * 5.0204324 0.0000000 11 C 3.8197211 4.7338890 2.7078907 * 2.7953385 * 4.6882262 12 C 2.5657516 * 2.7078907 * 4.7338890 4.6882262 2.7953385 * 13 H 4.0593111 5.6249889 2.3774983 * 3.8678658 4.7311327 14 H 3.4994235 2.3774983 * 5.6249889 4.7311327 3.8678658 15 C 4.9947091 5.1496840 4.0530534 2.7820050 * 5.9378397 16 C 3.0708862 4.0530534 5.1496840 5.9378397 2.7820050 * 17 H 5.2536296 4.6617919 4.7371066 2.1702563 * 6.2859745 18 H 2.8289277 * 4.7371066 4.6617919 6.2859745 2.1702563 * 19 H 5.9433602 6.2392511 4.7240837 3.8368613 6.8245675 20 H 4.1656530 4.7240837 6.2392511 6.8245675 3.8368613 11 C 12 C 13 H 14 H 15 C 1 C 4.3672746 1.4966779 * 4.9042533 2.1936391 * 5.2990412 2 C 1.4966779 * 4.3672746 2.1936391 * 4.9042533 2.5372041 * 3 C 3.8467975 2.5176253 * 4.6509793 2.6561815 * 4.4725915 4 C 2.5176253 * 3.8467975 2.6561815 * 4.6509793 3.7863338 5 C 2.5657516 * 3.8197211 3.4994235 4.0593111 3.0708862 6 C 3.8197211 2.5657516 * 4.0593111 3.4994235 4.9947091 7 H 4.7338890 2.7078907 * 5.6249889 2.3774983 * 5.1496840 8 H 2.7078907 * 4.7338890 2.3774983 * 5.6249889 4.0530534 9 H 2.7953385 * 4.6882262 3.8678658 4.7311327 2.7820050 * 10 H 4.6882262 2.7953385 * 4.7311327 3.8678658 5.9378397 11 C 0.0000000 5.8636185 1.0978788 * 6.3817949 1.3451628 * 12 C 5.8636185 0.0000000 6.3817949 1.0978788 * 6.7658458 13 H 1.0978788 * 6.3817949 0.0000000 7.0344342 2.1093047 * 14 H 6.3817949 1.0978788 * 7.0344342 0.0000000 7.1195216 15 C 1.3451628 * 6.7658458 2.1093047 * 7.1195216 0.0000000 16 C 6.7658458 1.3451628 * 7.1195216 2.1093047 * 7.7968098 17 H 2.1473541 * 6.6483831 3.1075364 6.8341764 1.0979593 * 18 H 6.6483831 2.1473541 * 6.8341764 3.1075364 7.7981231 19 H 2.1366767 * 7.8306756 2.4567879 * 8.2097309 1.0955029 * 20 H 7.8306756 2.1366767 * 8.2097309 2.4567879 * 8.8254660 16 C 17 H 18 H 19 H 20 H 1 C 2.5372041 * 5.2609535 2.8400011 * 6.3524463 3.5302128 2 C 5.2990412 2.8400011 * 5.2609535 3.5302128 6.3524463 3 C 3.7863338 4.1940262 4.2398748 5.5661562 4.6537122 4 C 4.4725915 4.2398748 4.1940262 4.6537122 5.5661562 5 C 4.9947091 2.8289277 * 5.2536296 4.1656530 5.9433602 6 C 3.0708862 5.2536296 2.8289277 * 5.9433602 4.1656530 7 H 4.0530534 4.6617919 4.7371066 6.2392511 4.7240837 8 H 5.1496840 4.7371066 4.6617919 4.7240837 6.2392511 9 H 5.9378397 2.1702563 * 6.2859745 3.8368613 6.8245675 10 H 2.7820050 * 6.2859745 2.1702563 * 6.8245675 3.8368613 11 C 6.7658458 2.1473541 * 6.6483831 2.1366767 * 7.8306756 12 C 1.3451628 * 6.6483831 2.1473541 * 7.8306756 2.1366767 * 13 H 7.1195216 3.1075364 6.8341764 2.4567879 * 8.2097309 14 H 2.1093047 * 6.8341764 3.1075364 8.2097309 2.4567879 * 15 C 7.7968098 1.0979593 * 7.7981231 1.0955029 * 8.8254660 16 C 0.0000000 7.7981231 1.0979593 * 8.8254660 1.0955029 * 17 H 7.7981231 0.0000000 7.9524986 1.8543526 * 8.7679159 18 H 1.0979593 * 7.9524986 0.0000000 8.7679159 1.8543526 * 19 H 8.8254660 1.8543526 * 8.7679159 0.0000000 9.8685213 20 H 1.0955029 * 8.7679159 1.8543526 * 9.8685213 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 154.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 154.3 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347707 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 154.3 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 154.4 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0510122144 -382.0510122144 0.014612287 0.009086908 2 1 0 -382.0517676281 -0.0007554138 0.001813452 0.000762235 3 2 0 -382.0517706916 -0.0000030634 0.001298272 0.000715896 4 3 0 -382.0517726490 -0.0000019574 0.000235143 0.000118515 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0505585122 0.0012141368 0.000412401 0.000437540 6 5 0 -382.0505591753 -0.0000006631 0.000395820 0.000124595 7 6 0 -382.0505592038 -0.0000000285 0.000296485 0.000153756 8 7 0 -382.0505592775 -0.0000000737 0.000078142 0.000043481 9 8 0 -382.0505592842 -0.0000000068 0.000012533 0.000008637 10 9 0 -382.0505592846 -0.0000000003 0.000000890 0.000000558 11 10 0 -382.0505592846 -0.0000000000 0.000000278 0.000000223 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 21.2 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0505592846 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5219566477 TOTAL ELECTRON NUMBER = 69.9993914587 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.60 TOTAL CPU TIME = 177.9 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 178.1 SECONDS, CPU UTILIZATION IS 99.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 178.0 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 178.2 SECONDS, CPU UTILIZATION IS 99.87% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.12 TOTAL CPU TIME = 187.1 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.3 SECONDS, CPU UTILIZATION IS 99.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 187.3 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 99.88% NSERCH= 5 ENERGY= -382.0505593 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0016792 -0.0002337 0.0000000 2 C 6.0 0.0016792 0.0002337 0.0000000 3 C 6.0 -0.0012195 0.0001926 0.0000000 4 C 6.0 0.0012195 -0.0001926 0.0000000 5 C 6.0 0.0009854 0.0011675 0.0000000 6 C 6.0 -0.0009854 -0.0011675 0.0000000 7 H 1.0 -0.0003514 0.0013611 0.0000000 8 H 1.0 0.0003514 -0.0013611 0.0000000 9 H 1.0 0.0013425 0.0004899 0.0000000 10 H 1.0 -0.0013425 -0.0004899 0.0000000 11 C 6.0 -0.0015750 -0.0028977 0.0000000 12 C 6.0 0.0015750 0.0028977 0.0000000 13 H 1.0 -0.0003455 0.0020459 0.0000000 14 H 1.0 0.0003455 -0.0020459 0.0000000 15 C 6.0 0.0005694 -0.0021626 0.0000000 16 C 6.0 -0.0005694 0.0021626 0.0000000 17 H 1.0 0.0005173 0.0013344 0.0000000 18 H 1.0 -0.0005173 -0.0013344 0.0000000 19 H 1.0 -0.0003604 0.0015696 0.0000000 20 H 1.0 0.0003604 -0.0015696 0.0000000 MAXIMUM GRADIENT = 0.0028977 RMS GRADIENT = 0.0010890 NSERCH: 5 E= -382.0505592846 GRAD. MAX= 0.0028977 R.M.S.= 0.0010890 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005674666 PREDICTED ENERGY CHANGE WAS -0.0005519291 RATIO= 1.028 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.089729 RADIUS OF STEP TAKEN= 0.08973 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4178475854 -0.2266560655 -0.0000000000 C 6.0 0.4977314797 -1.3122843662 0.0000000000 C 6.0 -0.8879130752 -1.0927426911 -0.0000000000 H 1.0 0.8894041921 -2.3389757656 -0.0000000000 H 1.0 -1.5689425544 -1.9547562634 0.0000000000 C 6.0 -2.8874252629 0.5170331822 0.0000000000 H 1.0 -3.1355698891 1.5895063113 -0.0000000000 C 6.0 -3.8885640605 -0.3808531629 -0.0000000000 H 1.0 -3.7068730822 -1.4611082934 -0.0000000000 H 1.0 -4.9376800419 -0.0591610077 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4178475854 0.2266560655 0.0000000000 C 6.0 1.4178475854 -0.2266560655 -0.0000000000 C 6.0 -0.4977314797 1.3122843662 -0.0000000000 C 6.0 0.4977314797 -1.3122843662 0.0000000000 C 6.0 0.8879130752 1.0927426911 0.0000000000 C 6.0 -0.8879130752 -1.0927426911 -0.0000000000 H 1.0 -0.8894041921 2.3389757656 0.0000000000 H 1.0 0.8894041921 -2.3389757656 -0.0000000000 H 1.0 1.5689425544 1.9547562634 -0.0000000000 H 1.0 -1.5689425544 -1.9547562634 0.0000000000 C 6.0 2.8874252629 -0.5170331822 -0.0000000000 C 6.0 -2.8874252629 0.5170331822 0.0000000000 H 1.0 3.1355698891 -1.5895063113 0.0000000000 H 1.0 -3.1355698891 1.5895063113 -0.0000000000 C 6.0 3.8885640605 0.3808531629 0.0000000000 C 6.0 -3.8885640605 -0.3808531629 -0.0000000000 H 1.0 3.7068730822 1.4611082934 0.0000000000 H 1.0 -3.7068730822 -1.4611082934 -0.0000000000 H 1.0 4.9376800419 0.0591610077 0.0000000000 H 1.0 -4.9376800419 -0.0591610077 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8716997 * 1.4230961 * 2.4571896 * 2.4630547 * 2 C 2.8716997 * 0.0000000 2.4571896 * 1.4230961 * 1.4218452 * 3 C 1.4230961 * 2.4571896 * 0.0000000 2.8070104 * 1.4029289 * 4 C 2.4571896 * 1.4230961 * 2.8070104 * 0.0000000 2.4364722 * 5 C 2.4630547 * 1.4218452 * 1.4029289 * 2.4364722 * 0.0000000 6 C 1.4218452 * 2.4630547 * 2.4364722 * 1.4029289 * 2.8160087 * 7 H 2.1774175 * 3.4504895 1.0988643 * 3.9058733 2.1707035 * 8 H 3.4504895 2.1774175 * 3.9058733 1.0988643 * 3.4317188 9 H 3.4506877 2.1866388 * 2.1642347 * 3.4381750 1.0985757 * 10 H 2.1866388 * 3.4506877 3.4381750 2.1642347 * 3.9145101 11 C 4.3690328 1.4979911 * 3.8478161 2.5185434 * 2.5669880 * 12 C 1.4979911 * 4.3690328 2.5185434 * 3.8478161 3.8189817 13 H 4.9022501 2.1926994 * 4.6498675 2.6523656 * 3.4994887 14 H 2.1926994 * 4.9022501 2.6523656 * 4.6498675 4.0540337 15 C 5.3086516 2.5443088 * 4.4841000 3.7900475 3.0839412 16 C 2.5443088 * 5.3086516 3.7900475 4.4841000 4.9986217 17 H 5.2713029 2.8439737 * 4.2072376 4.2414970 2.8429261 * 18 H 2.8439737 * 5.2713029 4.2414970 4.2072376 5.2568255 19 H 6.3577343 3.5314178 5.5779940 4.6469351 4.1795817 20 H 3.5314178 6.3577343 4.6469351 5.5779940 5.9383851 6 C 7 H 8 H 9 H 10 H 1 C 1.4218452 * 2.1774175 * 3.4504895 3.4506877 2.1866388 * 2 C 2.4630547 * 3.4504895 2.1774175 * 2.1866388 * 3.4506877 3 C 2.4364722 * 1.0988643 * 3.9058733 2.1642347 * 3.4381750 4 C 1.4029289 * 3.9058733 1.0988643 * 3.4381750 2.1642347 * 5 C 2.8160087 * 2.1707035 * 3.4317188 1.0985757 * 3.9145101 6 C 0.0000000 3.4317188 2.1707035 * 3.9145101 1.0985757 * 7 H 3.4317188 0.0000000 5.0047367 2.4881908 * 4.3471723 8 H 2.1707035 * 5.0047367 0.0000000 4.3471723 2.4881908 * 9 H 3.9145101 2.4881908 * 4.3471723 0.0000000 5.0130441 10 H 1.0985757 * 4.3471723 2.4881908 * 5.0130441 0.0000000 11 C 3.8189817 4.7351059 2.7039902 * 2.8014531 * 4.6825486 12 C 2.5669880 * 2.7039902 * 4.7351059 4.6825486 2.8014531 * 13 H 4.0540337 5.6243567 2.3679030 * 3.8750637 4.7186698 14 H 3.4994887 2.3679030 * 5.6243567 4.7186698 3.8750637 15 C 4.9986217 5.1636445 4.0487565 2.8031794 * 5.9362825 16 C 3.0839412 4.0487565 5.1636445 5.9362825 2.8031794 * 17 H 5.2568255 4.6793606 4.7306204 2.1941821 * 6.2850904 18 H 2.8429261 * 4.7306204 4.6793606 6.2850904 2.1941821 * 19 H 5.9383851 6.2571931 4.7052734 3.8654461 6.8111673 20 H 4.1795817 4.7052734 6.2571931 6.8111673 3.8654461 11 C 12 C 13 H 14 H 15 C 1 C 4.3690328 1.4979911 * 4.9022501 2.1926994 * 5.3086516 2 C 1.4979911 * 4.3690328 2.1926994 * 4.9022501 2.5443088 * 3 C 3.8478161 2.5185434 * 4.6498675 2.6523656 * 4.4841000 4 C 2.5185434 * 3.8478161 2.6523656 * 4.6498675 3.7900475 5 C 2.5669880 * 3.8189817 3.4994887 4.0540337 3.0839412 6 C 3.8189817 2.5669880 * 4.0540337 3.4994887 4.9986217 7 H 4.7351059 2.7039902 * 5.6243567 2.3679030 * 5.1636445 8 H 2.7039902 * 4.7351059 2.3679030 * 5.6243567 4.0487565 9 H 2.8014531 * 4.6825486 3.8750637 4.7186698 2.8031794 * 10 H 4.6825486 2.8014531 * 4.7186698 3.8750637 5.9362825 11 C 0.0000000 5.8667020 1.1008062 * 6.3807507 1.3447969 * 12 C 5.8667020 0.0000000 6.3807507 1.1008062 * 6.7773576 13 H 1.1008062 * 6.3807507 0.0000000 7.0308830 2.1093403 * 14 H 6.3807507 1.1008062 * 7.0308830 0.0000000 7.1273628 15 C 1.3447969 * 6.7773576 2.1093403 * 7.1273628 0.0000000 16 C 6.7773576 1.3447969 * 7.1273628 2.1093403 * 7.8143406 17 H 2.1411535 * 6.6615350 3.1036489 6.8436476 1.0954281 * 18 H 6.6615350 2.1411535 * 6.8436476 3.1036489 7.8155926 19 H 2.1296818 * 7.8384896 2.4424793 * 8.2170141 1.0973287 * 20 H 7.8384896 2.1296818 * 8.2170141 2.4424793 * 8.8372053 16 C 17 H 18 H 19 H 20 H 1 C 2.5443088 * 5.2713029 2.8439737 * 6.3577343 3.5314178 2 C 5.3086516 2.8439737 * 5.2713029 3.5314178 6.3577343 3 C 3.7900475 4.2072376 4.2414970 5.5779940 4.6469351 4 C 4.4841000 4.2414970 4.2072376 4.6469351 5.5779940 5 C 4.9986217 2.8429261 * 5.2568255 4.1795817 5.9383851 6 C 3.0839412 5.2568255 2.8429261 * 5.9383851 4.1795817 7 H 4.0487565 4.6793606 4.7306204 6.2571931 4.7052734 8 H 5.1636445 4.7306204 4.6793606 4.7052734 6.2571931 9 H 5.9362825 2.1941821 * 6.2850904 3.8654461 6.8111673 10 H 2.8031794 * 6.2850904 2.1941821 * 6.8111673 3.8654461 11 C 6.7773576 2.1411535 * 6.6615350 2.1296818 * 7.8384896 12 C 1.3447969 * 6.6615350 2.1411535 * 7.8384896 2.1296818 * 13 H 7.1273628 3.1036489 6.8436476 2.4424793 * 8.2170141 14 H 2.1093403 * 6.8436476 3.1036489 8.2170141 2.4424793 * 15 C 7.8143406 1.0954281 * 7.8155926 1.0973287 * 8.8372053 16 C 0.0000000 7.8155926 1.0954281 * 8.8372053 1.0973287 * 17 H 7.8155926 0.0000000 7.9688758 1.8655675 * 8.7772158 18 H 1.0954281 * 7.9688758 0.0000000 8.7772158 1.8655675 * 19 H 8.8372053 1.8655675 * 8.7772158 0.0000000 9.8760689 20 H 1.0973287 * 8.7772158 1.8655675 * 9.8760689 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 187.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 99.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347355 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 187.5 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.7 SECONDS, CPU UTILIZATION IS 99.88% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0517126820 -382.0517126820 0.005388052 0.002606645 2 1 0 -382.0517837731 -0.0000710910 0.001935515 0.000513698 3 2 0 -382.0517822727 0.0000015004 0.001641745 0.000995179 4 3 0 -382.0517851024 -0.0000028298 0.000209775 0.000140348 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0506310080 0.0011540944 0.000368547 0.000430881 6 5 0 -382.0506316928 -0.0000006848 0.000210070 0.000071213 7 6 0 -382.0506317235 -0.0000000307 0.000201294 0.000088930 8 7 0 -382.0506317527 -0.0000000291 0.000078477 0.000043384 9 8 0 -382.0506317598 -0.0000000071 0.000007493 0.000005367 10 9 0 -382.0506317599 -0.0000000001 0.000000831 0.000000515 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.3 SECONDS ( 1.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506317599 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5240114033 TOTAL ELECTRON NUMBER = 69.9994248054 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 20.62 TOTAL CPU TIME = 208.1 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 208.4 SECONDS, CPU UTILIZATION IS 99.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 208.2 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 208.4 SECONDS, CPU UTILIZATION IS 99.89% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 217.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 217.5 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 217.5 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 217.8 SECONDS, CPU UTILIZATION IS 99.89% NSERCH= 6 ENERGY= -382.0506318 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000108 0.0007565 0.0000000 2 C 6.0 -0.0000108 -0.0007565 0.0000000 3 C 6.0 0.0000954 0.0010208 0.0000000 4 C 6.0 -0.0000954 -0.0010208 0.0000000 5 C 6.0 0.0000815 -0.0006855 0.0000000 6 C 6.0 -0.0000815 0.0006855 0.0000000 7 H 1.0 -0.0004649 -0.0001280 0.0000000 8 H 1.0 0.0004649 0.0001280 0.0000000 9 H 1.0 0.0002706 0.0005632 0.0000000 10 H 1.0 -0.0002706 -0.0005632 0.0000000 11 C 6.0 -0.0005049 0.0010639 0.0000000 12 C 6.0 0.0005049 -0.0010639 0.0000000 13 H 1.0 0.0000520 -0.0001066 0.0000000 14 H 1.0 -0.0000520 0.0001066 0.0000000 15 C 6.0 0.0008042 0.0012501 0.0000000 16 C 6.0 -0.0008042 -0.0012501 0.0000000 17 H 1.0 -0.0007511 -0.0008272 0.0000000 18 H 1.0 0.0007511 0.0008272 0.0000000 19 H 1.0 0.0006641 -0.0008619 0.0000000 20 H 1.0 -0.0006641 0.0008619 0.0000000 MAXIMUM GRADIENT = 0.0012501 RMS GRADIENT = 0.0005405 NSERCH: 6 E= -382.0506317599 GRAD. MAX= 0.0012501 R.M.S.= 0.0005405 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000724754 PREDICTED ENERGY CHANGE WAS -0.0001267332 RATIO= 0.572 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.032072 RADIUS OF STEP TAKEN= 0.03207 CURRENT TRUST RADIUS= 0.08973 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4179475346 -0.2276223892 -0.0000000000 C 6.0 0.4962818295 -1.3112758937 0.0000000000 C 6.0 -0.8889817762 -1.0918015101 -0.0000000000 H 1.0 0.8841573857 -2.3392626578 -0.0000000000 H 1.0 -1.5702822430 -1.9526640282 0.0000000000 C 6.0 -2.8874914820 0.5204285576 0.0000000000 H 1.0 -3.1353530493 1.5928036693 -0.0000000000 C 6.0 -3.8844452632 -0.3807947154 -0.0000000000 H 1.0 -3.7053995287 -1.4622793947 -0.0000000000 H 1.0 -4.9346556890 -0.0663747197 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4179475346 0.2276223892 0.0000000000 C 6.0 1.4179475346 -0.2276223892 -0.0000000000 C 6.0 -0.4962818295 1.3112758937 -0.0000000000 C 6.0 0.4962818295 -1.3112758937 0.0000000000 C 6.0 0.8889817762 1.0918015101 0.0000000000 C 6.0 -0.8889817762 -1.0918015101 -0.0000000000 H 1.0 -0.8841573857 2.3392626578 0.0000000000 H 1.0 0.8841573857 -2.3392626578 -0.0000000000 H 1.0 1.5702822430 1.9526640282 -0.0000000000 H 1.0 -1.5702822430 -1.9526640282 0.0000000000 C 6.0 2.8874914820 -0.5204285576 -0.0000000000 C 6.0 -2.8874914820 0.5204285576 0.0000000000 H 1.0 3.1353530493 -1.5928036693 0.0000000000 H 1.0 -3.1353530493 1.5928036693 -0.0000000000 C 6.0 3.8844452632 0.3807947154 0.0000000000 C 6.0 -3.8844452632 -0.3807947154 -0.0000000000 H 1.0 3.7053995287 1.4622793947 0.0000000000 H 1.0 -3.7053995287 -1.4622793947 -0.0000000000 H 1.0 4.9346556890 0.0663747197 0.0000000000 H 1.0 -4.9346556890 -0.0663747197 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8722028 * 1.4225936 * 2.4561112 * 2.4634789 * 2 C 2.8722028 * 0.0000000 2.4561112 * 1.4225936 * 1.4215077 * 3 C 1.4225936 * 2.4561112 * 0.0000000 2.8040971 * 1.4025421 * 4 C 2.4561112 * 1.4225936 * 2.8040971 * 0.0000000 2.4349526 * 5 C 2.4634789 * 1.4215077 * 1.4025421 * 2.4349526 * 0.0000000 6 C 1.4215077 * 2.4634789 * 2.4349526 * 1.4025421 * 2.8158971 * 7 H 2.1780626 * 3.4479829 1.0987285 * 3.9028251 2.1679903 * 8 H 3.4479829 2.1780626 * 3.9028251 1.0987285 * 3.4310676 9 H 3.4504037 2.1856017 * 2.1638082 * 3.4360996 1.0978409 * 10 H 2.1856017 * 3.4504037 3.4360996 2.1638082 * 3.9136620 11 C 4.3699411 1.4984308 * 3.8477348 2.5185955 * 2.5677474 * 12 C 1.4984308 * 4.3699411 2.5185955 * 3.8477348 3.8194525 13 H 4.9037228 2.1939010 * 4.6499946 2.6540450 * 3.5004698 14 H 2.1939010 * 4.9037228 2.6540450 * 4.6499946 4.0554006 15 C 5.3046047 2.5404296 * 4.4784557 3.7871829 3.0786900 16 C 2.5404296 * 5.3046047 3.7871829 4.4784557 4.9954124 17 H 5.2700155 2.8439769 * 4.2043939 4.2415852 2.8406800 * 18 H 2.8439769 * 5.2700155 4.2415852 4.2043939 5.2565834 19 H 6.3546494 3.5289758 5.5717916 4.6472663 4.1736049 20 H 3.5289758 6.3546494 4.6472663 5.5717916 5.9376869 6 C 7 H 8 H 9 H 10 H 1 C 1.4215077 * 2.1780626 * 3.4479829 3.4504037 2.1856017 * 2 C 2.4634789 * 3.4479829 2.1780626 * 2.1856017 * 3.4504037 3 C 2.4349526 * 1.0987285 * 3.9028251 2.1638082 * 3.4360996 4 C 1.4025421 * 3.9028251 1.0987285 * 3.4360996 2.1638082 * 5 C 2.8158971 * 2.1679903 * 3.4310676 1.0978409 * 3.9136620 6 C 0.0000000 3.4310676 2.1679903 * 3.9136620 1.0978409 * 7 H 3.4310676 0.0000000 5.0015534 2.4846997 * 4.3464240 8 H 2.1679903 * 5.0015534 0.0000000 4.3464240 2.4846997 * 9 H 3.9136620 2.4846997 * 4.3464240 0.0000000 5.0114601 10 H 1.0978409 * 4.3464240 2.4846997 * 5.0114601 0.0000000 11 C 3.8194525 4.7331986 2.7058280 * 2.8020041 * 4.6822051 12 C 2.5677474 * 2.7058280 * 4.7331986 4.6822051 2.8020041 * 13 H 4.0554006 5.6229538 2.3717257 * 3.8755371 4.7193753 14 H 3.5004698 2.3717257 * 5.6229538 4.7193753 3.8755371 15 C 4.9954124 5.1551109 4.0497456 2.7975210 * 5.9328814 16 C 3.0786900 4.0497456 5.1551109 5.9328814 2.7975210 * 17 H 5.2565834 4.6725937 4.7340394 2.1907083 * 6.2844774 18 H 2.8406800 * 4.7340394 4.6725937 6.2844774 2.1907083 * 19 H 5.9376869 6.2469677 4.7110113 3.8570839 6.8110744 20 H 4.1736049 4.7110113 6.2469677 6.8110744 3.8570839 11 C 12 C 13 H 14 H 15 C 1 C 4.3699411 1.4984308 * 4.9037228 2.1939010 * 5.3046047 2 C 1.4984308 * 4.3699411 2.1939010 * 4.9037228 2.5404296 * 3 C 3.8477348 2.5185955 * 4.6499946 2.6540450 * 4.4784557 4 C 2.5185955 * 3.8477348 2.6540450 * 4.6499946 3.7871829 5 C 2.5677474 * 3.8194525 3.5004698 4.0554006 3.0786900 6 C 3.8194525 2.5677474 * 4.0554006 3.5004698 4.9954124 7 H 4.7331986 2.7058280 * 5.6229538 2.3717257 * 5.1551109 8 H 2.7058280 * 4.7331986 2.3717257 * 5.6229538 4.0497456 9 H 2.8020041 * 4.6822051 3.8755371 4.7193753 2.7975210 * 10 H 4.6822051 2.8020041 * 4.7193753 3.8755371 5.9328814 11 C 0.0000000 5.8680330 1.1006470 * 6.3828212 1.3439197 * 12 C 5.8680330 0.0000000 6.3828212 1.1006470 * 6.7733762 13 H 1.1006470 * 6.3828212 0.0000000 7.0334806 2.1109784 * 14 H 6.3828212 1.1006470 * 7.0334806 0.0000000 7.1236602 15 C 1.3439197 * 6.7733762 2.1109784 * 7.1236602 0.0000000 16 C 6.7733762 1.3439197 * 7.1236602 2.1109784 * 7.8061308 17 H 2.1447854 * 6.6598269 3.1078104 6.8419977 1.0962055 * 18 H 6.6598269 2.1447854 * 6.8419977 3.1078104 7.8104204 19 H 2.1296055 * 7.8353144 2.4475218 * 8.2131009 1.0962672 * 20 H 7.8353144 2.1296055 * 8.2131009 2.4475218 * 8.8304305 16 C 17 H 18 H 19 H 20 H 1 C 2.5404296 * 5.2700155 2.8439769 * 6.3546494 3.5289758 2 C 5.3046047 2.8439769 * 5.2700155 3.5289758 6.3546494 3 C 3.7871829 4.2043939 4.2415852 5.5717916 4.6472663 4 C 4.4784557 4.2415852 4.2043939 4.6472663 5.5717916 5 C 4.9954124 2.8406800 * 5.2565834 4.1736049 5.9376869 6 C 3.0786900 5.2565834 2.8406800 * 5.9376869 4.1736049 7 H 4.0497456 4.6725937 4.7340394 6.2469677 4.7110113 8 H 5.1551109 4.7340394 4.6725937 4.7110113 6.2469677 9 H 5.9328814 2.1907083 * 6.2844774 3.8570839 6.8110744 10 H 2.7975210 * 6.2844774 2.1907083 * 6.8110744 3.8570839 11 C 6.7733762 2.1447854 * 6.6598269 2.1296055 * 7.8353144 12 C 1.3439197 * 6.6598269 2.1447854 * 7.8353144 2.1296055 * 13 H 7.1236602 3.1078104 6.8419977 2.4475218 * 8.2131009 14 H 2.1109784 * 6.8419977 3.1078104 8.2131009 2.4475218 * 15 C 7.8061308 1.0962055 * 7.8104204 1.0962672 * 8.8304305 16 C 0.0000000 7.8104204 1.0962055 * 8.8304305 1.0962672 * 17 H 7.8104204 0.0000000 7.9669936 1.8600055 * 8.7742428 18 H 1.0962055 * 7.9669936 0.0000000 8.7742428 1.8600055 * 19 H 8.8304305 1.8600055 * 8.7742428 0.0000000 9.8702041 20 H 1.0962672 * 8.7742428 1.8600055 * 9.8702041 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 217.5 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 217.8 SECONDS, CPU UTILIZATION IS 99.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347519 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 217.7 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 217.9 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0518112416 -382.0518112416 0.001744564 0.001214287 2 1 0 -382.0518219934 -0.0000107517 0.000447372 0.000129253 3 2 0 -382.0518219746 0.0000000188 0.000441580 0.000228888 4 3 0 -382.0518221269 -0.0000001523 0.000098053 0.000060271 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0506607651 0.0011613619 0.000364378 0.000429935 6 5 0 -382.0506614561 -0.0000006911 0.000184538 0.000077142 7 6 0 -382.0506614899 -0.0000000338 0.000185191 0.000084627 8 7 0 -382.0506615118 -0.0000000219 0.000077662 0.000043775 9 8 0 -382.0506615188 -0.0000000070 0.000006619 0.000005198 10 9 0 -382.0506615189 -0.0000000001 0.000000813 0.000000537 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.3 SECONDS ( 1.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506615189 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5257037235 TOTAL ELECTRON NUMBER = 69.9994237025 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 20.58 TOTAL CPU TIME = 238.3 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 238.5 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 238.3 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 238.6 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 247.4 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 247.6 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 247.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 247.9 SECONDS, CPU UTILIZATION IS 99.90% NSERCH= 7 ENERGY= -382.0506615 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001288 0.0002366 0.0000000 2 C 6.0 -0.0001288 -0.0002366 0.0000000 3 C 6.0 -0.0000388 0.0001446 0.0000000 4 C 6.0 0.0000388 -0.0001446 0.0000000 5 C 6.0 0.0000118 -0.0000500 0.0000000 6 C 6.0 -0.0000118 0.0000500 0.0000000 7 H 1.0 -0.0000839 -0.0001260 0.0000000 8 H 1.0 0.0000839 0.0001260 0.0000000 9 H 1.0 0.0000265 0.0000718 0.0000000 10 H 1.0 -0.0000265 -0.0000718 0.0000000 11 C 6.0 0.0009328 0.0003634 0.0000000 12 C 6.0 -0.0009328 -0.0003634 0.0000000 13 H 1.0 -0.0001555 -0.0001208 0.0000000 14 H 1.0 0.0001555 0.0001208 0.0000000 15 C 6.0 -0.0006402 -0.0002385 0.0000000 16 C 6.0 0.0006402 0.0002385 0.0000000 17 H 1.0 0.0001346 -0.0000393 0.0000000 18 H 1.0 -0.0001346 0.0000393 0.0000000 19 H 1.0 -0.0001053 0.0000373 0.0000000 20 H 1.0 0.0001053 -0.0000373 0.0000000 MAXIMUM GRADIENT = 0.0009328 RMS GRADIENT = 0.0002357 NSERCH: 7 E= -382.0506615189 GRAD. MAX= 0.0009328 R.M.S.= 0.0002357 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000297590 PREDICTED ENERGY CHANGE WAS -0.0000330684 RATIO= 0.900 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005102 RADIUS OF STEP TAKEN= 0.00510 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4179464887 -0.2271688772 -0.0000000000 C 6.0 0.4963430888 -1.3109355006 0.0000000000 C 6.0 -0.8890537773 -1.0922677731 0.0000000000 H 1.0 0.8833200456 -2.3394405976 -0.0000000000 H 1.0 -1.5707631260 -1.9526250247 0.0000000000 C 6.0 -2.8869934203 0.5201785284 0.0000000000 H 1.0 -3.1360217127 1.5921372265 -0.0000000000 C 6.0 -3.8850938528 -0.3807138494 -0.0000000000 H 1.0 -3.7052066595 -1.4621566071 -0.0000000000 H 1.0 -4.9352978644 -0.0661817388 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4179464887 0.2271688772 0.0000000000 C 6.0 1.4179464887 -0.2271688772 -0.0000000000 C 6.0 -0.4963430888 1.3109355006 -0.0000000000 C 6.0 0.4963430888 -1.3109355006 0.0000000000 C 6.0 0.8890537773 1.0922677731 -0.0000000000 C 6.0 -0.8890537773 -1.0922677731 0.0000000000 H 1.0 -0.8833200456 2.3394405976 0.0000000000 H 1.0 0.8833200456 -2.3394405976 -0.0000000000 H 1.0 1.5707631260 1.9526250247 -0.0000000000 H 1.0 -1.5707631260 -1.9526250247 0.0000000000 C 6.0 2.8869934203 -0.5201785284 -0.0000000000 C 6.0 -2.8869934203 0.5201785284 0.0000000000 H 1.0 3.1360217127 -1.5921372265 0.0000000000 H 1.0 -3.1360217127 1.5921372265 -0.0000000000 C 6.0 3.8850938528 0.3807138494 0.0000000000 C 6.0 -3.8850938528 -0.3807138494 -0.0000000000 H 1.0 3.7052066595 1.4621566071 0.0000000000 H 1.0 -3.7052066595 -1.4621566071 -0.0000000000 H 1.0 4.9352978644 0.0661817388 0.0000000000 H 1.0 -4.9352978644 -0.0661817388 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8720571 * 1.4226394 * 2.4556607 * 2.4638682 * 2 C 2.8720571 * 0.0000000 2.4556607 * 1.4226394 * 1.4214924 * 3 C 1.4226394 * 2.4556607 * 0.0000000 2.8035038 * 1.4025477 * 4 C 2.4556607 * 1.4226394 * 2.8035038 * 0.0000000 2.4350786 * 5 C 2.4638682 * 1.4214924 * 1.4025477 * 2.4350786 * 0.0000000 6 C 1.4214924 * 2.4638682 * 2.4350786 * 1.4025477 * 2.8167112 * 7 H 2.1788798 * 3.4472180 1.0988967 * 3.9023988 2.1671984 * 8 H 3.4472180 2.1788798 * 3.9023988 1.0988967 * 3.4317132 9 H 3.4510265 2.1851440 * 2.1644153 * 3.4358704 1.0976986 * 10 H 2.1851440 * 3.4510265 3.4358704 2.1644153 * 3.9143418 11 C 4.3693290 1.4979832 * 3.8470696 2.5180361 * 2.5674396 * 12 C 1.4979832 * 4.3693290 2.5180361 * 3.8470696 3.8191385 13 H 4.9039271 2.1942928 * 4.6499361 2.6546144 * 3.5006992 14 H 2.1942928 * 4.9039271 2.6546144 * 4.6499361 4.0559958 15 C 5.3052628 2.5409324 * 4.4790961 3.7875202 3.0793774 16 C 2.5409324 * 5.3052628 3.7875202 4.4790961 4.9962146 17 H 5.2699044 2.8434802 * 4.2042702 4.2410901 2.8403406 * 18 H 2.8434802 * 5.2699044 4.2410901 4.2042702 5.2566446 19 H 6.3552837 3.5295630 5.5724443 4.6476630 4.1743196 20 H 3.5295630 6.3552837 4.6476630 5.5724443 5.9384406 6 C 7 H 8 H 9 H 10 H 1 C 1.4214924 * 2.1788798 * 3.4472180 3.4510265 2.1851440 * 2 C 2.4638682 * 3.4472180 2.1788798 * 2.1851440 * 3.4510265 3 C 2.4350786 * 1.0988967 * 3.9023988 2.1644153 * 3.4358704 4 C 1.4025477 * 3.9023988 1.0988967 * 3.4358704 2.1644153 * 5 C 2.8167112 * 2.1671984 * 3.4317132 1.0976986 * 3.9143418 6 C 0.0000000 3.4317132 2.1671984 * 3.9143418 1.0976986 * 7 H 3.4317132 0.0000000 5.0012945 2.4843813 * 4.3467695 8 H 2.1671984 * 5.0012945 0.0000000 4.3467695 2.4843813 * 9 H 3.9143418 2.4843813 * 4.3467695 0.0000000 5.0120021 10 H 1.0976986 * 4.3467695 2.4843813 * 5.0120021 0.0000000 11 C 3.8191385 4.7320910 2.7063668 * 2.8012889 * 4.6822533 12 C 2.5674396 * 2.7063668 * 4.7320910 4.6822533 2.8012889 * 13 H 4.0559958 5.6224917 2.3734210 * 3.8749676 4.7205693 14 H 3.5006992 2.3734210 * 5.6224917 4.7205693 3.8749676 15 C 4.9962146 5.1550346 4.0509118 2.7976832 * 5.9338727 16 C 3.0793774 4.0509118 5.1550346 5.9338727 2.7976832 * 17 H 5.2566446 4.6716383 4.7344678 2.1900704 * 6.2846313 18 H 2.8403406 * 4.7344678 4.6716383 6.2846313 2.1900704 * 19 H 5.9384406 6.2469209 4.7122758 3.8572999 6.8120783 20 H 4.1743196 4.7122758 6.2469209 6.8120783 3.8572999 11 C 12 C 13 H 14 H 15 C 1 C 4.3693290 1.4979832 * 4.9039271 2.1942928 * 5.3052628 2 C 1.4979832 * 4.3693290 2.1942928 * 4.9039271 2.5409324 * 3 C 3.8470696 2.5180361 * 4.6499361 2.6546144 * 4.4790961 4 C 2.5180361 * 3.8470696 2.6546144 * 4.6499361 3.7875202 5 C 2.5674396 * 3.8191385 3.5006992 4.0559958 3.0793774 6 C 3.8191385 2.5674396 * 4.0559958 3.5006992 4.9962146 7 H 4.7320910 2.7063668 * 5.6224917 2.3734210 * 5.1550346 8 H 2.7063668 * 4.7320910 2.3734210 * 5.6224917 4.0509118 9 H 2.8012889 * 4.6822533 3.8749676 4.7205693 2.7976832 * 10 H 4.6822533 2.8012889 * 4.7205693 3.8749676 5.9338727 11 C 0.0000000 5.8669640 1.1005047 * 6.3826788 1.3445488 * 12 C 5.8669640 0.0000000 6.3826788 1.1005047 * 6.7735232 13 H 1.1005047 * 6.3826788 0.0000000 7.0340694 2.1102726 * 14 H 6.3826788 1.1005047 * 7.0340694 0.0000000 7.1248586 15 C 1.3445488 * 6.7735232 2.1102726 * 7.1248586 0.0000000 16 C 6.7735232 1.3445488 * 7.1248586 2.1102726 * 7.8074060 17 H 2.1445572 * 6.6591610 3.1068766 6.8424631 1.0963019 * 18 H 6.6591610 2.1445572 * 6.8424631 3.1068766 7.8108152 19 H 2.1305796 * 7.8354549 2.4469198 * 8.2143009 1.0962933 * 20 H 7.8354549 2.1305796 * 8.2143009 2.4469198 * 8.8317057 16 C 17 H 18 H 19 H 20 H 1 C 2.5409324 * 5.2699044 2.8434802 * 6.3552837 3.5295630 2 C 5.3052628 2.8434802 * 5.2699044 3.5295630 6.3552837 3 C 3.7875202 4.2042702 4.2410901 5.5724443 4.6476630 4 C 4.4790961 4.2410901 4.2042702 4.6476630 5.5724443 5 C 4.9962146 2.8403406 * 5.2566446 4.1743196 5.9384406 6 C 3.0793774 5.2566446 2.8403406 * 5.9384406 4.1743196 7 H 4.0509118 4.6716383 4.7344678 6.2469209 4.7122758 8 H 5.1550346 4.7344678 4.6716383 4.7122758 6.2469209 9 H 5.9338727 2.1900704 * 6.2846313 3.8572999 6.8120783 10 H 2.7976832 * 6.2846313 2.1900704 * 6.8120783 3.8572999 11 C 6.7735232 2.1445572 * 6.6591610 2.1305796 * 7.8354549 12 C 1.3445488 * 6.6591610 2.1445572 * 7.8354549 2.1305796 * 13 H 7.1248586 3.1068766 6.8424631 2.4469198 * 8.2143009 14 H 2.1102726 * 6.8424631 3.1068766 8.2143009 2.4469198 * 15 C 7.8074060 1.0963019 * 7.8108152 1.0962933 * 8.8317057 16 C 0.0000000 7.8108152 1.0963019 * 8.8317057 1.0962933 * 17 H 7.8108152 0.0000000 7.9665446 1.8606102 * 8.7746303 18 H 1.0963019 * 7.9665446 0.0000000 8.7746303 1.8606102 * 19 H 8.8317057 1.8606102 * 8.7746303 0.0000000 9.8714832 20 H 1.0962933 * 8.7746303 1.8606102 * 9.8714832 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 247.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 247.9 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347510 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 247.8 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 248.0 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0518403004 -382.0518403004 0.000503507 0.000445219 2 1 0 -382.0518414941 -0.0000011937 0.000417647 0.000132802 3 2 0 -382.0518415102 -0.0000000161 0.000339458 0.000176582 4 3 0 -382.0518416151 -0.0000001049 0.000096858 0.000051975 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -382.0506623388 0.0011792763 0.000369546 0.000433485 6 5 0 -382.0506630260 -0.0000006872 0.000181852 0.000083888 7 6 0 -382.0506630624 -0.0000000364 0.000157109 0.000082705 8 7 0 -382.0506630860 -0.0000000236 0.000073560 0.000039767 9 8 0 -382.0506630918 -0.0000000059 0.000010835 0.000008011 10 9 0 -382.0506630920 -0.0000000002 0.000000601 0.000000454 11 10 0 -382.0506630920 -0.0000000000 0.000000211 0.000000129 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 21.2 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506630920 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5254547676 TOTAL ELECTRON NUMBER = 69.9994190060 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.50 TOTAL CPU TIME = 271.3 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 271.5 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 271.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 271.6 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 280.4 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 280.7 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 280.7 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 280.9 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 8 ENERGY= -382.0506631 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000116 0.0000948 0.0000000 2 C 6.0 -0.0000116 -0.0000948 0.0000000 3 C 6.0 -0.0001921 -0.0002112 0.0000000 4 C 6.0 0.0001921 0.0002112 0.0000000 5 C 6.0 0.0001117 0.0002964 0.0000000 6 C 6.0 -0.0001117 -0.0002964 0.0000000 7 H 1.0 0.0000441 0.0000548 0.0000000 8 H 1.0 -0.0000441 -0.0000548 0.0000000 9 H 1.0 0.0000568 -0.0000754 0.0000000 10 H 1.0 -0.0000568 0.0000754 0.0000000 11 C 6.0 -0.0001650 -0.0000523 0.0000000 12 C 6.0 0.0001650 0.0000523 0.0000000 13 H 1.0 0.0000194 0.0000461 0.0000000 14 H 1.0 -0.0000194 -0.0000461 0.0000000 15 C 6.0 0.0002047 -0.0000187 0.0000000 16 C 6.0 -0.0002047 0.0000187 0.0000000 17 H 1.0 -0.0000304 -0.0000056 0.0000000 18 H 1.0 0.0000304 0.0000056 0.0000000 19 H 1.0 -0.0000509 0.0000416 0.0000000 20 H 1.0 0.0000509 -0.0000416 0.0000000 MAXIMUM GRADIENT = 0.0002964 RMS GRADIENT = 0.0000974 NSERCH: 8 E= -382.0506630920 GRAD. MAX= 0.0002964 R.M.S.= 0.0000974 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000015731 PREDICTED ENERGY CHANGE WAS -0.0000024742 RATIO= 0.636 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002445 RADIUS OF STEP TAKEN= 0.00245 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4179577040 -0.2273415454 -0.0000000000 C 6.0 0.4963067508 -1.3111903392 0.0000000000 C 6.0 -0.8888854510 -1.0919148375 0.0000000000 H 1.0 0.8836391986 -2.3395108037 -0.0000000000 H 1.0 -1.5701846599 -1.9527183725 0.0000000000 C 6.0 -2.8870239134 0.5202873959 0.0000000000 H 1.0 -3.1360766348 1.5922640465 -0.0000000000 C 6.0 -3.8849253636 -0.3807247990 -0.0000000000 H 1.0 -3.7052879273 -1.4622309832 -0.0000000000 H 1.0 -4.9351651251 -0.0659633191 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4179577040 0.2273415454 0.0000000000 C 6.0 1.4179577040 -0.2273415454 -0.0000000000 C 6.0 -0.4963067508 1.3111903392 -0.0000000000 C 6.0 0.4963067508 -1.3111903392 0.0000000000 C 6.0 0.8888854510 1.0919148375 -0.0000000000 C 6.0 -0.8888854510 -1.0919148375 0.0000000000 H 1.0 -0.8836391986 2.3395108037 0.0000000000 H 1.0 0.8836391986 -2.3395108037 -0.0000000000 H 1.0 1.5701846599 1.9527183725 -0.0000000000 H 1.0 -1.5701846599 -1.9527183725 0.0000000000 C 6.0 2.8870239134 -0.5202873959 -0.0000000000 C 6.0 -2.8870239134 0.5202873959 0.0000000000 H 1.0 3.1360766348 -1.5922640465 0.0000000000 H 1.0 -3.1360766348 1.5922640465 -0.0000000000 C 6.0 3.8849253636 0.3807247990 0.0000000000 C 6.0 -3.8849253636 -0.3807247990 -0.0000000000 H 1.0 3.7052879273 1.4622309832 0.0000000000 H 1.0 -3.7052879273 -1.4622309832 -0.0000000000 H 1.0 4.9351651251 0.0659633191 0.0000000000 H 1.0 -4.9351651251 -0.0659633191 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8721339 * 1.4227328 * 2.4559089 * 2.4635365 * 2 C 2.8721339 * 0.0000000 2.4559089 * 1.4227328 * 1.4213919 * 3 C 1.4227328 * 2.4559089 * 0.0000000 2.8039547 * 1.4024404 * 4 C 2.4559089 * 1.4227328 * 2.8039547 * 0.0000000 2.4349605 * 5 C 2.4635365 * 1.4213919 * 1.4024404 * 2.4349605 * 0.0000000 6 C 1.4213919 * 2.4635365 * 2.4349605 * 1.4024404 * 2.8159512 * 7 H 2.1787049 * 3.4476194 1.0988491 * 3.9028028 2.1675653 * 8 H 3.4476194 2.1787049 * 3.9028028 1.0988491 * 3.4314297 9 H 3.4504956 2.1853682 * 2.1637802 * 3.4360317 1.0977939 * 10 H 2.1853682 * 3.4504956 3.4360317 2.1637802 * 3.9136706 11 C 4.3694182 1.4979896 * 3.8472376 2.5181454 * 2.5674410 * 12 C 1.4979896 * 4.3694182 2.5181454 * 3.8472376 3.8189330 13 H 4.9040996 2.1942985 * 4.6501889 2.6546916 * 3.5006692 14 H 2.1942985 * 4.9040996 2.6546916 * 4.6501889 4.0559424 15 C 5.3051009 2.5408019 * 4.4789464 3.7875207 3.0792932 16 C 2.5408019 * 5.3051009 3.7875207 4.4789464 4.9957919 17 H 5.2699713 2.8436833 * 4.2043086 4.2413943 2.8406438 * 18 H 2.8436833 * 5.2699713 4.2413943 4.2043086 5.2564332 19 H 6.3551721 3.5294158 5.5723852 4.6475817 4.1743210 20 H 3.5294158 6.3551721 4.6475817 5.5723852 5.9380339 6 C 7 H 8 H 9 H 10 H 1 C 1.4213919 * 2.1787049 * 3.4476194 3.4504956 2.1853682 * 2 C 2.4635365 * 3.4476194 2.1787049 * 2.1853682 * 3.4504956 3 C 2.4349605 * 1.0988491 * 3.9028028 2.1637802 * 3.4360317 4 C 1.4024404 * 3.9028028 1.0988491 * 3.4360317 2.1637802 * 5 C 2.8159512 * 2.1675653 * 3.4314297 1.0977939 * 3.9136706 6 C 0.0000000 3.4314297 2.1675653 * 3.9136706 1.0977939 * 7 H 3.4314297 0.0000000 5.0016513 2.4841216 * 4.3467892 8 H 2.1675653 * 5.0016513 0.0000000 4.3467892 2.4841216 * 9 H 3.9136706 2.4841216 * 4.3467892 0.0000000 5.0114225 10 H 1.0977939 * 4.3467892 2.4841216 * 5.0114225 0.0000000 11 C 3.8189330 4.7324778 2.7061271 * 2.8017536 * 4.6817269 12 C 2.5674410 * 2.7061271 * 4.7324778 4.6817269 2.8017536 * 13 H 4.0559424 5.6228968 2.3731524 * 3.8754249 4.7200448 14 H 3.5006692 2.3731524 * 5.6228968 4.7200448 3.8754249 15 C 4.9957919 5.1551965 4.0506049 2.7980687 * 5.9332270 16 C 3.0792932 4.0506049 5.1551965 5.9332270 2.7980687 * 17 H 5.2564332 4.6720308 4.7344421 2.1907177 * 6.2843051 18 H 2.8406438 * 4.7344421 4.6720308 6.2843051 2.1907177 * 19 H 5.9380339 6.2471995 4.7118116 3.8578411 6.8113619 20 H 4.1743210 4.7118116 6.2471995 6.8113619 3.8578411 11 C 12 C 13 H 14 H 15 C 1 C 4.3694182 1.4979896 * 4.9040996 2.1942985 * 5.3051009 2 C 1.4979896 * 4.3694182 2.1942985 * 4.9040996 2.5408019 * 3 C 3.8472376 2.5181454 * 4.6501889 2.6546916 * 4.4789464 4 C 2.5181454 * 3.8472376 2.6546916 * 4.6501889 3.7875207 5 C 2.5674410 * 3.8189330 3.5006692 4.0559424 3.0792932 6 C 3.8189330 2.5674410 * 4.0559424 3.5006692 4.9957919 7 H 4.7324778 2.7061271 * 5.6228968 2.3731524 * 5.1551965 8 H 2.7061271 * 4.7324778 2.3731524 * 5.6228968 4.0506049 9 H 2.8017536 * 4.6817269 3.8754249 4.7200448 2.7980687 * 10 H 4.6817269 2.8017536 * 4.7200448 3.8754249 5.9332270 11 C 0.0000000 5.8670627 1.1005277 * 6.3828374 1.3444814 * 12 C 5.8670627 0.0000000 6.3828374 1.1005277 * 6.7733872 13 H 1.1005277 * 6.3828374 0.0000000 7.0342822 2.1103221 * 14 H 6.3828374 1.1005277 * 7.0342822 0.0000000 7.1247664 15 C 1.3444814 * 6.7733872 2.1103221 * 7.1247664 0.0000000 16 C 6.7733872 1.3444814 * 7.1247664 2.1103221 * 7.8070728 17 H 2.1447459 * 6.6592667 3.1070792 6.8426002 1.0963235 * 18 H 6.6592667 2.1447459 * 6.8426002 3.1070792 7.8107505 19 H 2.1303925 * 7.8353718 2.4467197 * 8.2142886 1.0963933 * 20 H 7.8353718 2.1303925 * 8.2142886 2.4467197 * 8.8313944 16 C 17 H 18 H 19 H 20 H 1 C 2.5408019 * 5.2699713 2.8436833 * 6.3551721 3.5294158 2 C 5.3051009 2.8436833 * 5.2699713 3.5294158 6.3551721 3 C 3.7875207 4.2043086 4.2413943 5.5723852 4.6475817 4 C 4.4789464 4.2413943 4.2043086 4.6475817 5.5723852 5 C 4.9957919 2.8406438 * 5.2564332 4.1743210 5.9380339 6 C 3.0792932 5.2564332 2.8406438 * 5.9380339 4.1743210 7 H 4.0506049 4.6720308 4.7344421 6.2471995 4.7118116 8 H 5.1551965 4.7344421 4.6720308 4.7118116 6.2471995 9 H 5.9332270 2.1907177 * 6.2843051 3.8578411 6.8113619 10 H 2.7980687 * 6.2843051 2.1907177 * 6.8113619 3.8578411 11 C 6.7733872 2.1447459 * 6.6592667 2.1303925 * 7.8353718 12 C 1.3444814 * 6.6592667 2.1447459 * 7.8353718 2.1303925 * 13 H 7.1247664 3.1070792 6.8426002 2.4467197 * 8.2142886 14 H 2.1103221 * 6.8426002 3.1070792 8.2142886 2.4467197 * 15 C 7.8070728 1.0963235 * 7.8107505 1.0963933 * 8.8313944 16 C 0.0000000 7.8107505 1.0963235 * 8.8313944 1.0963933 * 17 H 7.8107505 0.0000000 7.9667504 1.8606884 * 8.7745545 18 H 1.0963235 * 7.9667504 0.0000000 8.7745545 1.8606884 * 19 H 8.8313944 1.8606884 * 8.7745545 0.0000000 9.8712119 20 H 1.0963933 * 8.7745545 1.8606884 * 9.8712119 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 280.7 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 280.9 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347520 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 280.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 281.1 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0518389638 -382.0518389638 0.000411094 0.000393248 2 1 0 -382.0518397185 -0.0000007547 0.000257501 0.000073348 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -382.0506628124 0.0011769061 0.000380397 0.000404604 4 3 0 -382.0506634177 -0.0000006053 0.000566367 0.000152127 5 4 0 -382.0506633916 0.0000000261 0.000357400 0.000198959 6 5 0 -382.0506635163 -0.0000001247 0.000032529 0.000021840 7 6 0 -382.0506635193 -0.0000000030 0.000001496 0.000000856 8 7 0 -382.0506635193 0.0000000000 0.000000744 0.000000388 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.3 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506635193 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5255046539 TOTAL ELECTRON NUMBER = 69.9994194300 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 20.57 TOTAL CPU TIME = 301.4 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 301.6 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 301.5 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 301.7 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. STEP CPU TIME = 9.05 TOTAL CPU TIME = 310.5 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 310.8 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 310.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 311.0 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 9 ENERGY= -382.0506635 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000315 -0.0000276 0.0000000 2 C 6.0 0.0000315 0.0000276 0.0000000 3 C 6.0 0.0000140 0.0000585 0.0000000 4 C 6.0 -0.0000140 -0.0000585 0.0000000 5 C 6.0 -0.0000259 -0.0000559 0.0000000 6 C 6.0 0.0000259 0.0000559 0.0000000 7 H 1.0 -0.0000232 0.0000011 0.0000000 8 H 1.0 0.0000232 -0.0000011 0.0000000 9 H 1.0 0.0000189 0.0000326 0.0000000 10 H 1.0 -0.0000189 -0.0000326 0.0000000 11 C 6.0 -0.0000516 -0.0000464 0.0000000 12 C 6.0 0.0000516 0.0000464 0.0000000 13 H 1.0 0.0000133 0.0000214 0.0000000 14 H 1.0 -0.0000133 -0.0000214 0.0000000 15 C 6.0 0.0000053 -0.0000083 0.0000000 16 C 6.0 -0.0000053 0.0000083 0.0000000 17 H 1.0 -0.0000032 0.0000211 0.0000000 18 H 1.0 0.0000032 -0.0000211 0.0000000 19 H 1.0 0.0000114 -0.0000041 0.0000000 20 H 1.0 -0.0000114 0.0000041 0.0000000 MAXIMUM GRADIENT = 0.0000585 RMS GRADIENT = 0.0000240 NSERCH: 9 E= -382.0506635193 GRAD. MAX= 0.0000585 R.M.S.= 0.0000240 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 1.4179577040 -0.2273415454 -0.0000000000 C 6.0 0.4963067508 -1.3111903392 0.0000000000 C 6.0 -0.8888854510 -1.0919148375 0.0000000000 H 1.0 0.8836391986 -2.3395108037 -0.0000000000 H 1.0 -1.5701846599 -1.9527183725 0.0000000000 C 6.0 -2.8870239134 0.5202873959 0.0000000000 H 1.0 -3.1360766348 1.5922640465 -0.0000000000 C 6.0 -3.8849253636 -0.3807247990 -0.0000000000 H 1.0 -3.7052879273 -1.4622309832 -0.0000000000 H 1.0 -4.9351651251 -0.0659633191 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.4179577040 0.2273415454 0.0000000000 C 6.0 1.4179577040 -0.2273415454 -0.0000000000 C 6.0 -0.4963067508 1.3111903392 -0.0000000000 C 6.0 0.4963067508 -1.3111903392 0.0000000000 C 6.0 0.8888854510 1.0919148375 -0.0000000000 C 6.0 -0.8888854510 -1.0919148375 0.0000000000 H 1.0 -0.8836391986 2.3395108037 0.0000000000 H 1.0 0.8836391986 -2.3395108037 -0.0000000000 H 1.0 1.5701846599 1.9527183725 -0.0000000000 H 1.0 -1.5701846599 -1.9527183725 0.0000000000 C 6.0 2.8870239134 -0.5202873959 -0.0000000000 C 6.0 -2.8870239134 0.5202873959 0.0000000000 H 1.0 3.1360766348 -1.5922640465 0.0000000000 H 1.0 -3.1360766348 1.5922640465 -0.0000000000 C 6.0 3.8849253636 0.3807247990 0.0000000000 C 6.0 -3.8849253636 -0.3807247990 -0.0000000000 H 1.0 3.7052879273 1.4622309832 0.0000000000 H 1.0 -3.7052879273 -1.4622309832 -0.0000000000 H 1.0 4.9351651251 0.0659633191 0.0000000000 H 1.0 -4.9351651251 -0.0659633191 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8721339 * 1.4227328 * 2.4559089 * 2.4635365 * 2 C 2.8721339 * 0.0000000 2.4559089 * 1.4227328 * 1.4213919 * 3 C 1.4227328 * 2.4559089 * 0.0000000 2.8039547 * 1.4024404 * 4 C 2.4559089 * 1.4227328 * 2.8039547 * 0.0000000 2.4349605 * 5 C 2.4635365 * 1.4213919 * 1.4024404 * 2.4349605 * 0.0000000 6 C 1.4213919 * 2.4635365 * 2.4349605 * 1.4024404 * 2.8159512 * 7 H 2.1787049 * 3.4476194 1.0988491 * 3.9028028 2.1675653 * 8 H 3.4476194 2.1787049 * 3.9028028 1.0988491 * 3.4314297 9 H 3.4504956 2.1853682 * 2.1637802 * 3.4360317 1.0977939 * 10 H 2.1853682 * 3.4504956 3.4360317 2.1637802 * 3.9136706 11 C 4.3694182 1.4979896 * 3.8472376 2.5181454 * 2.5674410 * 12 C 1.4979896 * 4.3694182 2.5181454 * 3.8472376 3.8189330 13 H 4.9040996 2.1942985 * 4.6501889 2.6546916 * 3.5006692 14 H 2.1942985 * 4.9040996 2.6546916 * 4.6501889 4.0559424 15 C 5.3051009 2.5408019 * 4.4789464 3.7875207 3.0792932 16 C 2.5408019 * 5.3051009 3.7875207 4.4789464 4.9957919 17 H 5.2699713 2.8436833 * 4.2043086 4.2413943 2.8406438 * 18 H 2.8436833 * 5.2699713 4.2413943 4.2043086 5.2564332 19 H 6.3551721 3.5294158 5.5723852 4.6475817 4.1743210 20 H 3.5294158 6.3551721 4.6475817 5.5723852 5.9380339 6 C 7 H 8 H 9 H 10 H 1 C 1.4213919 * 2.1787049 * 3.4476194 3.4504956 2.1853682 * 2 C 2.4635365 * 3.4476194 2.1787049 * 2.1853682 * 3.4504956 3 C 2.4349605 * 1.0988491 * 3.9028028 2.1637802 * 3.4360317 4 C 1.4024404 * 3.9028028 1.0988491 * 3.4360317 2.1637802 * 5 C 2.8159512 * 2.1675653 * 3.4314297 1.0977939 * 3.9136706 6 C 0.0000000 3.4314297 2.1675653 * 3.9136706 1.0977939 * 7 H 3.4314297 0.0000000 5.0016513 2.4841216 * 4.3467892 8 H 2.1675653 * 5.0016513 0.0000000 4.3467892 2.4841216 * 9 H 3.9136706 2.4841216 * 4.3467892 0.0000000 5.0114225 10 H 1.0977939 * 4.3467892 2.4841216 * 5.0114225 0.0000000 11 C 3.8189330 4.7324778 2.7061271 * 2.8017536 * 4.6817269 12 C 2.5674410 * 2.7061271 * 4.7324778 4.6817269 2.8017536 * 13 H 4.0559424 5.6228968 2.3731524 * 3.8754249 4.7200448 14 H 3.5006692 2.3731524 * 5.6228968 4.7200448 3.8754249 15 C 4.9957919 5.1551965 4.0506049 2.7980687 * 5.9332270 16 C 3.0792932 4.0506049 5.1551965 5.9332270 2.7980687 * 17 H 5.2564332 4.6720308 4.7344421 2.1907177 * 6.2843051 18 H 2.8406438 * 4.7344421 4.6720308 6.2843051 2.1907177 * 19 H 5.9380339 6.2471995 4.7118116 3.8578411 6.8113619 20 H 4.1743210 4.7118116 6.2471995 6.8113619 3.8578411 11 C 12 C 13 H 14 H 15 C 1 C 4.3694182 1.4979896 * 4.9040996 2.1942985 * 5.3051009 2 C 1.4979896 * 4.3694182 2.1942985 * 4.9040996 2.5408019 * 3 C 3.8472376 2.5181454 * 4.6501889 2.6546916 * 4.4789464 4 C 2.5181454 * 3.8472376 2.6546916 * 4.6501889 3.7875207 5 C 2.5674410 * 3.8189330 3.5006692 4.0559424 3.0792932 6 C 3.8189330 2.5674410 * 4.0559424 3.5006692 4.9957919 7 H 4.7324778 2.7061271 * 5.6228968 2.3731524 * 5.1551965 8 H 2.7061271 * 4.7324778 2.3731524 * 5.6228968 4.0506049 9 H 2.8017536 * 4.6817269 3.8754249 4.7200448 2.7980687 * 10 H 4.6817269 2.8017536 * 4.7200448 3.8754249 5.9332270 11 C 0.0000000 5.8670627 1.1005277 * 6.3828374 1.3444814 * 12 C 5.8670627 0.0000000 6.3828374 1.1005277 * 6.7733872 13 H 1.1005277 * 6.3828374 0.0000000 7.0342822 2.1103221 * 14 H 6.3828374 1.1005277 * 7.0342822 0.0000000 7.1247664 15 C 1.3444814 * 6.7733872 2.1103221 * 7.1247664 0.0000000 16 C 6.7733872 1.3444814 * 7.1247664 2.1103221 * 7.8070728 17 H 2.1447459 * 6.6592667 3.1070792 6.8426002 1.0963235 * 18 H 6.6592667 2.1447459 * 6.8426002 3.1070792 7.8107505 19 H 2.1303925 * 7.8353718 2.4467197 * 8.2142886 1.0963933 * 20 H 7.8353718 2.1303925 * 8.2142886 2.4467197 * 8.8313944 16 C 17 H 18 H 19 H 20 H 1 C 2.5408019 * 5.2699713 2.8436833 * 6.3551721 3.5294158 2 C 5.3051009 2.8436833 * 5.2699713 3.5294158 6.3551721 3 C 3.7875207 4.2043086 4.2413943 5.5723852 4.6475817 4 C 4.4789464 4.2413943 4.2043086 4.6475817 5.5723852 5 C 4.9957919 2.8406438 * 5.2564332 4.1743210 5.9380339 6 C 3.0792932 5.2564332 2.8406438 * 5.9380339 4.1743210 7 H 4.0506049 4.6720308 4.7344421 6.2471995 4.7118116 8 H 5.1551965 4.7344421 4.6720308 4.7118116 6.2471995 9 H 5.9332270 2.1907177 * 6.2843051 3.8578411 6.8113619 10 H 2.7980687 * 6.2843051 2.1907177 * 6.8113619 3.8578411 11 C 6.7733872 2.1447459 * 6.6592667 2.1303925 * 7.8353718 12 C 1.3444814 * 6.6592667 2.1447459 * 7.8353718 2.1303925 * 13 H 7.1247664 3.1070792 6.8426002 2.4467197 * 8.2142886 14 H 2.1103221 * 6.8426002 3.1070792 8.2142886 2.4467197 * 15 C 7.8070728 1.0963235 * 7.8107505 1.0963933 * 8.8313944 16 C 0.0000000 7.8107505 1.0963235 * 8.8313944 1.0963933 * 17 H 7.8107505 0.0000000 7.9667504 1.8606884 * 8.7745545 18 H 1.0963235 * 7.9667504 0.0000000 8.7745545 1.8606884 * 19 H 8.8313944 1.8606884 * 8.7745545 0.0000000 9.8712119 20 H 1.0963933 * 8.7745545 1.8606884 * 9.8712119 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 445.7766154651 ELECTRONIC ENERGY = -827.8272789843 TOTAL ENERGY = -382.0506635193 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0041 -10.0041 -10.0028 BU AG BU AG BU 1 C 1 S 0.699287 -0.699285 -0.028127 -0.028333 -0.027376 2 C 1 S 0.031565 -0.031358 0.004119 0.004064 0.007810 3 C 1 X 0.000916 -0.000646 -0.004150 -0.004122 0.002840 4 C 1 Y -0.000022 -0.000031 0.000658 0.000651 -0.002099 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.699287 -0.699285 0.028127 -0.028333 0.027376 7 C 2 S -0.031565 -0.031358 -0.004119 0.004064 -0.007810 8 C 2 X 0.000916 0.000646 -0.004150 0.004122 0.002840 9 C 2 Y -0.000022 0.000031 0.000658 -0.000651 -0.002099 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.018595 0.019068 0.008656 0.011438 -0.317562 12 C 3 S -0.007725 0.006912 0.000530 0.000550 -0.019989 13 C 3 X 0.002615 -0.002986 0.000006 -0.000061 -0.004192 14 C 3 Y 0.003540 -0.003334 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-0.356236 0.287175 -0.344468 -0.246855 -0.327394 60 H 20 S -0.356236 -0.287175 0.344468 -0.246855 -0.327394 --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.3218752096 TWO ELECTRON ENERGY = 572.4945962253 NUCLEAR REPULSION ENERGY = 445.7766154651 ------------------ TOTAL ENERGY = -382.0506635193 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.4945962253 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.1619566426 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.7766154651 ------------------ TOTAL POTENTIAL ENERGY = -757.8907449523 TOTAL KINETIC ENERGY = 375.8400814330 VIRIAL RATIO (V/T) = 2.0165245337 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.998998 0.998892 0.000978 0.001007 0.000542 2 0.998998 0.998892 0.000978 0.001007 0.000542 3 -0.000039 0.000003 0.000151 0.000265 0.205929 4 -0.000039 0.000003 0.000151 0.000265 0.205929 5 0.000014 0.000042 0.000121 0.000218 0.793921 6 0.000014 0.000042 0.000121 0.000218 0.793921 7 0.000002 0.000001 0.000000 0.000000 -0.000113 8 0.000002 0.000001 0.000000 0.000000 -0.000113 9 0.000002 0.000001 -0.000000 -0.000000 -0.000479 10 0.000002 0.000001 -0.000000 -0.000000 -0.000479 11 0.001022 0.001060 1.000239 0.999998 0.000199 12 0.001022 0.001060 1.000239 0.999998 0.000199 13 0.000001 0.000001 -0.000626 -0.000626 -0.000000 14 0.000001 0.000001 -0.000626 -0.000626 -0.000000 15 0.000000 0.000000 -0.000866 -0.000866 0.000001 16 0.000000 0.000000 -0.000866 -0.000866 0.000001 17 -0.000000 -0.000000 0.000001 0.000001 0.000000 18 -0.000000 -0.000000 0.000001 0.000001 0.000000 19 0.000000 0.000000 0.000002 0.000002 -0.000000 20 0.000000 0.000000 0.000002 0.000002 -0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000486 -0.000508 0.000602 0.000001 0.000001 2 -0.000486 -0.000508 0.000602 0.000001 0.000001 3 0.245961 0.794563 0.754388 0.000000 0.000001 4 0.245961 0.794563 0.754388 0.000000 0.000001 5 0.755090 0.206559 0.245282 0.000001 0.000001 6 0.755090 0.206559 0.245282 0.000001 0.000001 7 -0.000132 -0.000504 -0.000497 -0.000000 -0.000000 8 -0.000132 -0.000504 -0.000497 -0.000000 -0.000000 9 -0.000453 -0.000141 -0.000178 0.000000 0.000000 10 -0.000453 -0.000141 -0.000178 0.000000 0.000000 11 0.000019 0.000031 0.000404 -0.000867 -0.000867 12 0.000019 0.000031 0.000404 -0.000867 -0.000867 13 0.000000 -0.000000 -0.000001 0.000000 0.000000 14 0.000000 -0.000000 -0.000001 0.000000 0.000000 15 0.000000 -0.000000 0.000002 1.002117 1.002116 16 0.000000 -0.000000 0.000002 1.002117 1.002116 17 0.000000 0.000000 0.000000 -0.000625 -0.000626 18 0.000000 0.000000 0.000000 -0.000625 -0.000626 19 0.000000 0.000000 -0.000000 -0.000627 -0.000627 20 0.000000 0.000000 -0.000000 -0.000627 -0.000627 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.315869 0.272194 0.059999 0.095974 0.228082 2 0.315869 0.272194 0.059999 0.095974 0.228082 3 0.272864 0.065192 0.058755 0.414250 0.089722 4 0.272864 0.065192 0.058755 0.414250 0.089722 5 0.272149 0.072642 0.053529 0.360760 0.142107 6 0.272149 0.072642 0.053529 0.360760 0.142107 7 0.017599 0.005673 0.003319 0.062616 0.006171 8 0.017599 0.005673 0.003319 0.062616 0.006171 9 0.017673 0.007363 0.001541 0.052961 0.015551 10 0.017673 0.007363 0.001541 0.052961 0.015551 11 0.074593 0.326265 0.356502 0.005786 0.151337 12 0.074593 0.326265 0.356502 0.005786 0.151337 13 0.006091 0.034590 0.039887 0.000816 0.008069 14 0.006091 0.034590 0.039887 0.000816 0.008069 15 0.020272 0.183486 0.350672 0.004814 0.275560 16 0.020272 0.183486 0.350672 0.004814 0.275560 17 0.001904 0.018064 0.037132 0.001543 0.034731 18 0.001904 0.018064 0.037132 0.001543 0.034731 19 0.000985 0.014530 0.038665 0.000479 0.048671 20 0.000985 0.014530 0.038665 0.000479 0.048671 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.195919 0.225757 0.087647 0.130286 0.093788 2 0.195919 0.225757 0.087647 0.130286 0.093788 3 0.124194 0.282585 0.048749 0.169658 0.144277 4 0.124194 0.282585 0.048749 0.169658 0.144277 5 0.156427 0.227134 0.048149 0.233378 0.097354 6 0.156427 0.227134 0.048149 0.233378 0.097354 7 0.001816 0.126361 0.009491 0.039258 0.063335 8 0.001816 0.126361 0.009491 0.039258 0.063335 9 0.053317 0.029941 0.012503 0.112732 0.030102 10 0.053317 0.029941 0.012503 0.112732 0.030102 11 0.173821 0.038885 0.260467 0.084203 0.201912 12 0.173821 0.038885 0.260467 0.084203 0.201912 13 0.031180 0.005382 0.118450 0.048984 0.078603 14 0.031180 0.005382 0.118450 0.048984 0.078603 15 0.164038 0.041722 0.242055 0.110011 0.177632 16 0.164038 0.041722 0.242055 0.110011 0.177632 17 0.052578 0.001949 0.107752 0.034713 0.111426 18 0.052578 0.001949 0.107752 0.034713 0.111426 19 0.046710 0.020283 0.064738 0.036776 0.001571 20 0.046710 0.020283 0.064738 0.036776 0.001571 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.125788 0.114515 0.214950 0.009169 0.036132 2 0.125788 0.114515 0.214950 0.009169 0.036132 3 0.125968 0.210438 0.044864 0.030121 0.353470 4 0.125968 0.210438 0.044864 0.030121 0.353470 5 0.097765 0.185759 0.203569 0.069211 0.257368 6 0.097765 0.185759 0.203569 0.069211 0.257368 7 0.033160 0.150483 0.004196 0.000053 0.180672 8 0.033160 0.150483 0.004196 0.000053 0.180672 9 0.011508 0.159102 0.053793 0.037361 0.131725 10 0.011508 0.159102 0.053793 0.037361 0.131725 11 0.212747 0.055727 0.107898 0.221370 0.013282 12 0.212747 0.055727 0.107898 0.221370 0.013282 13 0.082003 0.001982 0.000406 0.064104 0.000510 14 0.082003 0.001982 0.000406 0.064104 0.000510 15 0.190314 0.082240 0.210187 0.362918 0.018319 16 0.190314 0.082240 0.210187 0.362918 0.018319 17 0.016635 0.005677 0.138505 0.001255 0.007746 18 0.016635 0.005677 0.138505 0.001255 0.007746 19 0.104112 0.034076 0.021632 0.204438 0.000777 20 0.104112 0.034076 0.021632 0.204438 0.000777 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.164626 0.031003 0.343393 0.170745 0.212461 2 0.164626 0.031003 0.343393 0.170745 0.212461 3 0.170913 0.097021 0.269159 0.016564 0.223563 4 0.170913 0.097021 0.269159 0.016564 0.223563 5 0.119378 0.064032 0.268230 0.053865 0.150683 6 0.119378 0.064032 0.268230 0.053865 0.150683 7 0.000071 0.062169 0.000000 0.005288 0.000494 8 0.000071 0.062169 0.000000 0.005288 0.000494 9 0.005918 0.000106 0.000000 0.006247 0.128073 10 0.005918 0.000106 0.000000 0.006247 0.128073 11 0.201237 0.147913 0.093072 0.200047 0.167251 12 0.201237 0.147913 0.093072 0.200047 0.167251 13 0.056267 0.102608 0.000000 0.158819 0.011640 14 0.056267 0.102608 0.000000 0.158819 0.011640 15 0.207327 0.258083 0.026147 0.158281 0.054910 16 0.207327 0.258083 0.026147 0.158281 0.054910 17 0.007561 0.185997 0.000000 0.124398 0.007170 18 0.007561 0.185997 0.000000 0.124398 0.007170 19 0.066703 0.051069 0.000000 0.105746 0.043753 20 0.066703 0.051069 0.000000 0.105746 0.043753 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.226257 0.325180 0.000630 0.000044 0.324038 2 0.226257 0.325180 0.000630 0.000044 0.324038 3 0.130671 0.045892 0.078064 0.504688 0.103525 4 0.130671 0.045892 0.078064 0.504688 0.103525 5 0.209425 0.047318 0.076133 0.495132 0.114280 6 0.209425 0.047318 0.076133 0.495132 0.114280 7 0.151554 0.000000 0.000000 0.000000 0.000000 8 0.151554 0.000000 0.000000 0.000000 0.000000 9 0.054688 0.000000 0.000000 0.000000 0.000000 10 0.054688 0.000000 0.000000 0.000000 0.000000 11 0.075632 0.382139 0.415518 0.000011 0.107333 12 0.075632 0.382139 0.415518 0.000011 0.107333 13 0.074160 0.000000 0.000000 0.000000 0.000000 14 0.074160 0.000000 0.000000 0.000000 0.000000 15 0.032905 0.199471 0.429654 0.000124 0.350824 16 0.032905 0.199471 0.429654 0.000124 0.350824 17 0.028354 0.000000 0.000000 0.000000 0.000000 18 0.028354 0.000000 0.000000 0.000000 0.000000 19 0.016354 0.000000 0.000000 0.000000 0.000000 20 0.016354 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99065 1.98480 2 C 1 S 1.14630 1.04763 3 C 1 X 0.92959 0.97551 4 C 1 Y 0.94463 0.99601 5 C 1 Z 0.99328 0.99237 6 C 2 S 1.99065 1.98480 7 C 2 S 1.14630 1.04763 8 C 2 X 0.92959 0.97551 9 C 2 Y 0.94463 0.99601 10 C 2 Z 0.99328 0.99237 11 C 3 S 1.99080 1.98530 12 C 3 S 1.16034 1.04680 13 C 3 X 0.95082 1.00339 14 C 3 Y 0.97309 1.00661 15 C 3 Z 1.00133 1.00166 16 C 4 S 1.99080 1.98530 17 C 4 S 1.16034 1.04680 18 C 4 X 0.95082 1.00339 19 C 4 Y 0.97309 1.00661 20 C 4 Z 1.00133 1.00166 21 C 5 S 1.99077 1.98525 22 C 5 S 1.15796 1.04419 23 C 5 X 0.96151 1.00749 24 C 5 Y 0.96569 1.00572 25 C 5 Z 1.00109 1.00149 26 C 6 S 1.99077 1.98525 27 C 6 S 1.15796 1.04419 28 C 6 X 0.96151 1.00749 29 C 6 Y 0.96569 1.00572 30 C 6 Z 1.00109 1.00149 31 H 7 S 0.92254 0.95821 32 H 8 S 0.92254 0.95821 33 H 9 S 0.92096 0.95645 34 H 10 S 0.92096 0.95645 35 C 11 S 1.99088 1.98539 36 C 11 S 1.16293 1.04811 37 C 11 X 0.93544 0.98626 38 C 11 Y 0.98886 1.02160 39 C 11 Z 0.99807 0.99745 40 C 12 S 1.99088 1.98539 41 C 12 S 1.16293 1.04811 42 C 12 X 0.93544 0.98626 43 C 12 Y 0.98886 1.02160 44 C 12 Z 0.99807 0.99745 45 H 13 S 0.92330 0.95897 46 H 14 S 0.92330 0.95897 47 C 15 S 1.99097 1.98568 48 C 15 S 1.17802 1.04748 49 C 15 X 0.98796 1.02547 50 C 15 Y 0.99130 1.02568 51 C 15 Z 1.00622 1.00703 52 C 16 S 1.99097 1.98568 53 C 16 S 1.17802 1.04748 54 C 16 X 0.98796 1.02547 55 C 16 Y 0.99130 1.02568 56 C 16 Z 1.00622 1.00703 57 H 17 S 0.92384 0.95693 58 H 18 S 0.92384 0.95693 59 H 19 S 0.92082 0.95507 60 H 20 S 0.92082 0.95507 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7788595 2 -0.0097467 4.7788595 3 0.4886954 -0.0271340 4.8151359 4 -0.0271340 0.4886954 -0.0110732 4.8151359 5 -0.0269357 0.4882226 0.5088712 -0.0307097 4.8105613 6 0.4882226 -0.0269357 -0.0307097 0.5088712 -0.0104732 7 -0.0253170 0.0013328 0.3878725 0.0000395 -0.0251902 8 0.0013328 -0.0253170 0.0000395 0.3878725 0.0013415 9 0.0013283 -0.0245425 -0.0252699 0.0013453 0.3878068 10 -0.0245425 0.0013283 0.0013453 -0.0252699 0.0000321 11 0.0000154 0.4117484 0.0007465 -0.0288048 -0.0239808 12 0.4117484 0.0000154 -0.0288048 0.0007465 0.0008170 13 -0.0000007 -0.0261109 -0.0000170 -0.0039888 0.0010844 14 -0.0261109 -0.0000007 -0.0039888 -0.0000170 0.0000222 15 0.0000001 -0.0237390 0.0000143 0.0006794 -0.0039136 16 -0.0237390 0.0000001 0.0006794 0.0000143 -0.0000068 17 -0.0000002 -0.0035210 -0.0000119 0.0000124 -0.0005414 18 -0.0035210 -0.0000002 0.0000124 -0.0000119 -0.0000003 19 0.0000000 0.0013168 0.0000001 -0.0000157 0.0000172 20 0.0013168 0.0000000 -0.0000157 0.0000001 0.0000001 6 7 8 9 10 6 4.8105613 7 0.0013415 0.5891767 8 -0.0251902 0.0000019 0.5891767 9 0.0000321 -0.0038212 -0.0000340 0.5871650 10 0.3878068 -0.0000340 -0.0038212 0.0000019 0.5871650 11 0.0008170 -0.0000142 -0.0039208 -0.0030172 -0.0000151 12 -0.0239808 -0.0039208 -0.0000142 -0.0000151 -0.0030172 13 0.0000222 0.0000004 0.0010384 0.0000183 -0.0000017 14 0.0010844 0.0010384 0.0000004 -0.0000017 0.0000183 15 -0.0000068 0.0000001 0.0000297 -0.0005852 0.0000001 16 -0.0039136 0.0000297 0.0000001 0.0000001 -0.0005852 17 -0.0000003 0.0000022 0.0000008 0.0005617 0.0000000 18 -0.0005414 0.0000008 0.0000022 0.0000000 0.0005617 19 0.0000001 -0.0000000 -0.0000023 -0.0000168 -0.0000000 20 0.0000172 -0.0000023 -0.0000000 -0.0000000 -0.0000168 11 12 13 14 15 11 4.7982037 12 0.0000001 4.7982037 13 0.3862169 -0.0000000 0.5957093 14 -0.0000000 0.3862169 0.0000000 0.5957093 15 0.5860243 -0.0000000 -0.0276294 0.0000000 4.8495148 16 -0.0000000 0.5860243 0.0000000 -0.0276294 -0.0000000 17 -0.0238050 0.0000000 0.0020416 -0.0000000 0.3858662 18 0.0000000 -0.0238050 -0.0000000 0.0020416 0.0000000 19 -0.0240286 -0.0000000 -0.0050795 -0.0000000 0.3882170 20 -0.0000000 -0.0240286 -0.0000000 -0.0050795 0.0000000 16 17 18 19 20 16 4.8495148 17 0.0000000 0.5869614 18 0.3858662 -0.0000000 0.5869614 19 0.0000000 -0.0237233 0.0000000 0.5841349 20 0.3882170 0.0000000 -0.0237233 -0.0000000 0.5841349 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.004471 -0.004471 5.996320 0.003680 2 C 6.004471 -0.004471 5.996320 0.003680 3 C 6.076387 -0.076387 6.043761 -0.043761 4 C 6.076387 -0.076387 6.043761 -0.043761 5 C 6.077025 -0.077025 6.044136 -0.044136 6 C 6.077025 -0.077025 6.044136 -0.044136 7 H 0.922537 0.077463 0.958208 0.041792 8 H 0.922537 0.077463 0.958208 0.041792 9 H 0.920956 0.079044 0.956452 0.043548 10 H 0.920956 0.079044 0.956452 0.043548 11 C 6.076186 -0.076186 6.038803 -0.038803 12 C 6.076186 -0.076186 6.038803 -0.038803 13 H 0.923304 0.076696 0.958966 0.041034 14 H 0.923304 0.076696 0.958966 0.041034 15 C 6.154472 -0.154472 6.091351 -0.091351 16 C 6.154472 -0.154472 6.091351 -0.091351 17 H 0.923843 0.076157 0.956932 0.043068 18 H 0.923843 0.076157 0.956932 0.043068 19 H 0.920820 0.079180 0.955071 0.044929 20 H 0.920820 0.079180 0.955071 0.044929 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.872 0.099 1 3 1.423 1.363 1 6 1.421 1.365 1 12 1.498 1.066 2 4 1.423 1.363 2 5 1.421 1.365 2 11 1.498 1.066 3 4 2.804 0.099 3 5 1.402 1.465 3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961 5 6 2.816 0.102 5 9 1.098 0.960 6 10 1.098 0.960 11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959 12 16 1.344 1.901 15 17 1.096 0.967 15 19 1.096 0.969 16 18 1.096 0.967 16 20 1.096 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.973 3.973 -0.000 2 C 3.973 3.973 -0.000 3 C 3.969 3.969 0.000 4 C 3.969 3.969 0.000 5 C 3.970 3.970 0.000 6 C 3.970 3.970 0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.994 0.994 0.000 10 H 0.994 0.994 0.000 11 C 3.968 3.968 0.000 12 C 3.968 3.968 0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 C 3.965 3.965 0.000 16 C 3.965 3.965 -0.000 17 H 0.994 0.994 -0.000 18 H 0.994 0.994 -0.000 19 H 0.994 0.994 0.000 20 H 0.994 0.994 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 310.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 311.1 SECONDS, CPU UTILIZATION IS 99.92% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -382.0506635193 -3.152831514E-05-2.760570913E-05 0.000000000E+00 3.152831514E-05 2.760570913E-05 0.000000000E+00 1.400748414E-05 5.853902329E-05 0.000000000E+00-1.400748414E-05 -5.853902329E-05 0.000000000E+00-2.591919541E-05-5.593777766E-05 0.000000000E+00 2.591919541E-05 5.593777766E-05 0.000000000E+00-2.315792565E-05 1.102916353E-06 0.000000000E+00 2.315792565E-05-1.102916353E-06 0.000000000E+00 1.893316853E-05 3.257606351E-05 0.000000000E+00-1.893316853E-05-3.257606351E-05 0.000000000E+00 -5.162413572E-05-4.638547641E-05 0.000000000E+00 5.162413572E-05 4.638547641E-05 0.000000000E+00 1.332954165E-05 2.136991328E-05 0.000000000E+00-1.332954165E-05 -2.136991328E-05 0.000000000E+00 5.300843432E-06-8.322165913E-06 0.000000000E+00 -5.300843432E-06 8.322165913E-06 0.000000000E+00-3.157208516E-06 2.110676082E-05 0.000000000E+00 3.157208516E-06-2.110676082E-05 0.000000000E+00 1.140148813E-05 -4.061113186E-06 0.000000000E+00-1.140148813E-05 4.061113186E-06 0.000000000E+00 -2.889653388E-13-8.959618658E-15 2.279534587E-43 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 310.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 311.1 SECONDS, CPU UTILIZATION IS 99.92% 708917 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Nov 29 23:40:32 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 310.503 + 0.320 = 310.823 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 515078 Nov 29 23:40 /home/kml/dvb_gopt_a.dat -rw-r--r-- 1 kml kml 1424 Nov 29 23:35 /home/kml/dvb_gopt_a.F05 -rw-r--r-- 1 kml kml 4320384 Nov 29 23:40 /home/kml/dvb_gopt_a.F08 -rw-r--r-- 1 kml kml 1177920 Nov 29 23:40 /home/kml/dvb_gopt_a.F10 -rw-r--r-- 1 kml kml 5200544 Nov 29 23:40 /home/kml/dvb_gopt_a.F22 -rw-r--r-- 1 kml kml 1424 Nov 29 23:30 /home/kml/dvb_gopt_a.inp -rw-r--r-- 1 kml kml 313405 Nov 29 23:40 /home/kml/dvb_gopt_a.out Thu Nov 29 23:40:35 CET 2012 0.0u 0.0s 5:14.09 0.0% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/MoOCl4-sp.inp0000664000175000017500000001465112106006164020733 0ustar noelnoel00000000000000 $contrl coord=unique units=angs nprint=3 runtyp=energy scftyp=rhf dfttyp=b3lyp icharg=-2 mult=1 pp=read $end $data Mo4OCl4 - 6-31(d) for O; LANL2DZ ECP for Mo & Cl C1 1 Mo 42 0.000325 -0.000325 0.051810 S 3 1 2.3610000 -0.9121760 2 1.3090000 1.1477453 3 0.4500000 0.6097109 S 4 1 2.3610000 0.8139259 2 1.3090000 -1.1360084 3 0.4500000 -1.1611592 4 0.1681000 1.0064786 S 1 1 0.0423000 1.0000000 P 3 1 4.8950000 -0.0908258 2 1.0440000 0.7042899 3 0.3877000 0.3973179 P 2 1 0.4995000 -0.1081945 2 0.0780000 1.0368093 P 1 1 0.0247000 1.0000000 D 3 1 2.9930000 0.0527063 2 1.0630000 0.5003907 3 0.3721000 0.5794024 D 1 1 0.1178000 1.0000000 O 8 0.000206 -0.000206 1.741504 S 6 1 5484.6717000 0.0018311 2 825.2349500 0.0139501 3 188.0469600 0.0684451 4 52.9645000 0.2327143 5 16.8975700 0.4701930 6 5.7996353 0.3585209 L 3 1 15.5396160 -0.1107775 0.0708743 2 3.5999336 -0.1480263 0.3397528 3 1.0137618 1.1307670 0.7271586 L 1 1 0.2700058 1.0000000 1.0000000 D 1 1 0.8000000 1.0000000 Cl 17 1.711727 -1.711727 -0.659846 S 2 1 2.2310000 -0.4900589 2 0.4720000 1.2542684 S 1 1 0.1631000 1.0000000 P 2 1 6.2960000 -0.0635641 2 0.6333000 1.0141355 P 1 1 0.1819000 1.0000000 Cl 17 -1.710992 -1.711738 -0.660079 S 2 1 2.2310000 -0.4900589 2 0.4720000 1.2542684 S 1 1 0.1631000 1.0000000 P 2 1 6.2960000 -0.0635641 2 0.6333000 1.0141355 P 1 1 0.1819000 1.0000000 Cl 17 -1.711004 1.711004 -0.660311 S 2 1 2.2310000 -0.4900589 2 0.4720000 1.2542684 S 1 1 0.1631000 1.0000000 P 2 1 6.2960000 -0.0635641 2 0.6333000 1.0141355 P 1 1 0.1819000 1.0000000 Cl 17 1.711738 1.710992 -0.660079 S 2 1 2.2310000 -0.4900589 2 0.4720000 1.2542684 S 1 1 0.1631000 1.0000000 P 2 1 6.2960000 -0.0635641 2 0.6333000 1.0141355 P 1 1 0.1819000 1.0000000 $END $ECP MO-ECP GEN 28 3 5 ----- f potential ----- -0.0469492 0 537.9667807 -20.2080084 1 147.8982938 -106.2116302 2 45.7358898 -41.8107368 2 13.2911467 -4.2054103 2 4.7059961 3 ----- s-f potential ----- 2.8063717 0 110.2991760 44.5162012 1 23.2014645 82.7785227 2 5.3530131 4 ----- p-f potential ----- 4.9420876 0 63.2901397 25.8604976 1 23.3315302 132.4708742 2 24.6759423 57.3149794 2 4.6493040 5 ----- d-f potential ----- 3.0054591 0 104.4839977 26.3637851 1 66.2307245 183.3849199 2 39.1283176 98.4453068 2 13.1164437 22.4901377 2 3.6280263 O-ECP NONE CL-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 94.8130000 66.2729170 2 165.6440000 -28.9685950 2 30.8317000 -12.8663370 2 10.5841000 -1.7102170 2 3.7704000 5 ----- s-d potential ----- 3.0000000 0 128.8391000 12.8528510 1 120.3786000 275.6723980 2 63.5622000 115.6777120 2 18.0695000 35.0606090 2 3.8142000 6 ----- p-d potential ----- 5.0000000 0 216.5263000 7.4794860 1 46.5723000 613.0320000 2 147.4685000 280.8006850 2 48.9869000 107.8788240 2 13.2096000 15.3439560 2 3.1831000 CL-ECP GEN 10 2 CL-ECP GEN 10 2 CL-ECP GEN 10 2 $END cclib-1.1/data/GAMESS/basicGAMESS-US/water_ccsd.out0000664000175000017500000011176412106006164021420 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Sat Dec 1 00:00:50 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 256367808 50124672 84% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file water_ccsd.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x water_ccsd ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Sat Dec 1 00:00:50 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf cctyp=ccsd runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 1.000000000000 7 P 16 1.1000000 1.000000000000 H 8 S 17 18.7311370 0.033494604338 8 S 18 2.8253944 0.234726953484 8 S 19 0.6401217 0.813757326146 9 S 20 0.1612778 1.000000000000 10 P 21 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CCSD VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 25 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 25 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6979 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90451 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2365 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 9260 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =11894 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14964 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 25620 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 100 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 35125 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.7721462877 -75.7721462877 0.196992145 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.0063270323 -0.2341807447 0.066886660 0.050656767 3 2 0 -76.0179967055 -0.0116696732 0.030852913 0.011717167 4 3 0 -76.0191216531 -0.0011249476 0.004824152 0.002550245 5 4 0 -76.0191532961 -0.0000316430 0.002045299 0.001242992 6 5 0 -76.0191612048 -0.0000079087 0.000257412 0.000160046 7 6 0 -76.0191613929 -0.0000001881 0.000060099 0.000036812 8 7 0 -76.0191613980 -0.0000000051 0.000025969 0.000012141 9 8 0 -76.0191613986 -0.0000000006 0.000002302 0.000001313 10 9 0 -76.0191613986 -0.0000000000 0.000000556 0.000000347 11 10 0 -76.0191613986 -0.0000000000 0.000000035 0.000000026 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0191613986 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5655 -1.3229 -0.6887 -0.5599 -0.4943 A A A A A 1 O 1 S 0.994704 -0.211347 -0.000000 0.070899 0.000000 2 O 1 S 0.021002 0.477201 -0.000000 -0.158078 0.000000 3 O 1 X -0.000000 -0.000000 0.496612 0.000000 0.000000 4 O 1 Y 0.001425 0.076607 -0.000000 0.552199 0.000000 5 O 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.639574 6 O 1 S 0.004102 0.435551 -0.000000 -0.327468 0.000000 7 O 1 X -0.000000 -0.000000 0.282482 0.000000 0.000000 8 O 1 Y -0.000295 0.033630 -0.000000 0.393794 0.000000 9 O 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.500950 10 O 1 XX -0.003852 0.007598 -0.000000 0.000743 0.000000 11 O 1 YY -0.003845 0.008594 -0.000000 0.036562 0.000000 12 O 1 ZZ -0.003852 0.001263 -0.000000 -0.009240 0.000000 13 O 1 XY -0.000000 -0.000000 0.033309 0.000000 0.000000 14 O 1 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ -0.000000 -0.000000 -0.000000 0.000000 0.026598 16 H 2 S 0.000152 0.135166 0.236617 0.144885 0.000000 17 H 2 S -0.000291 0.014605 0.138337 0.100261 0.000000 18 H 2 X 0.000250 -0.020230 -0.011909 -0.014821 0.000000 19 H 2 Y 0.000181 -0.012751 -0.018106 0.005329 0.000000 20 H 2 Z -0.000000 -0.000000 -0.000000 0.000000 0.019545 21 H 3 S 0.000152 0.135166 -0.236617 0.144885 0.000000 22 H 3 S -0.000291 0.014605 -0.138337 0.100261 0.000000 23 H 3 X -0.000250 0.020230 -0.011909 0.014821 0.000000 24 H 3 Y 0.000181 -0.012751 0.018106 0.005329 0.000000 25 H 3 Z -0.000000 -0.000000 -0.000000 0.000000 0.019545 6 7 8 9 10 0.2049 0.2961 0.9956 1.0544 1.1316 A A A A A 1 O 1 S -0.099864 0.000000 0.000000 0.043318 -0.016301 2 O 1 S 0.061919 0.000000 0.000000 -0.268332 -0.879172 3 O 1 X 0.000000 -0.338418 0.185179 0.000000 0.000000 4 O 1 Y 0.226534 0.000000 0.000000 -0.449813 0.663014 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 1.352494 0.000000 0.000000 0.460252 1.629835 7 O 1 X 0.000000 -0.841257 0.249815 0.000000 0.000000 8 O 1 Y 0.509691 0.000000 0.000000 0.251380 -0.815142 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 XX -0.052111 0.000000 0.000000 0.241849 -0.297469 11 O 1 YY -0.040424 0.000000 0.000000 0.015432 -0.344705 12 O 1 ZZ -0.068448 0.000000 0.000000 -0.188440 -0.329188 13 O 1 XY 0.000000 -0.032696 -0.272182 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.063173 0.058634 -0.776958 0.696193 0.274635 17 H 2 S -1.016293 1.341369 0.691246 -0.622951 -0.277874 18 H 2 X 0.002497 -0.012964 -0.051924 0.174124 -0.038865 19 H 2 Y 0.001941 -0.005859 -0.103933 0.055321 -0.051435 20 H 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 3 S -0.063173 -0.058634 0.776958 0.696193 0.274635 22 H 3 S -1.016293 -1.341369 -0.691246 -0.622951 -0.277874 23 H 3 X -0.002497 -0.012964 -0.051924 -0.174124 0.038865 24 H 3 Y 0.001941 0.005859 0.103933 0.055321 -0.051435 25 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 1.1696 1.2954 1.4034 1.7972 1.8287 A A A A A 1 O 1 S -0.000000 -0.000000 -0.080198 0.000000 -0.027264 2 O 1 S -0.000000 -0.000000 -1.358997 0.000000 -0.294341 3 O 1 X -0.000000 -0.887852 -0.000000 0.000000 -0.000000 4 O 1 Y -0.000000 -0.000000 -0.452000 0.000000 -0.074769 5 O 1 Z -0.962854 -0.000000 -0.000000 0.000000 -0.000000 6 O 1 S -0.000000 -0.000000 3.393827 0.000000 0.814010 7 O 1 X -0.000000 1.746340 -0.000000 0.000000 -0.000000 8 O 1 Y -0.000000 -0.000000 1.058012 0.000000 0.489835 9 O 1 Z 1.035539 -0.000000 -0.000000 0.000000 -0.000000 10 O 1 XX -0.000000 -0.000000 -0.599111 0.000000 0.253746 11 O 1 YY -0.000000 -0.000000 -0.336569 0.000000 -0.796481 12 O 1 ZZ -0.000000 -0.000000 -0.298196 0.000000 0.263424 13 O 1 XY -0.000000 0.106732 -0.000000 0.000000 -0.000000 14 O 1 XZ -0.000000 -0.000000 -0.000000 0.672380 -0.000000 15 O 1 YZ 0.014566 -0.000000 -0.000000 0.000000 -0.000000 16 H 2 S -0.000000 -0.139312 -0.329371 0.000000 -0.229050 17 H 2 S -0.000000 -0.883415 -0.728280 0.000000 -0.130035 18 H 2 X -0.000000 0.176081 -0.006193 0.000000 0.179053 19 H 2 Y -0.000000 0.107127 0.120546 0.000000 -0.259142 20 H 2 Z 0.000746 -0.000000 -0.000000 0.361629 -0.000000 21 H 3 S -0.000000 0.139312 -0.329371 0.000000 -0.229050 22 H 3 S -0.000000 0.883415 -0.728280 0.000000 -0.130035 23 H 3 X -0.000000 0.176081 0.006193 0.000000 -0.179053 24 H 3 Y -0.000000 -0.107127 0.120546 0.000000 -0.259142 25 H 3 Z 0.000746 -0.000000 -0.000000 -0.361629 -0.000000 16 17 18 19 20 1.9291 2.5245 2.5294 2.7415 2.9402 A A A A A 1 O 1 S 0.000000 -0.044720 -0.000000 0.000000 0.000000 2 O 1 S 0.000000 -0.528673 -0.000000 0.000000 0.000000 3 O 1 X 0.000000 0.000000 -0.099685 -0.361646 0.000000 4 O 1 Y 0.000000 -0.227112 -0.000000 0.000000 0.000000 5 O 1 Z -0.008268 0.000000 -0.000000 0.000000 0.001618 6 O 1 S 0.000000 1.248596 -0.000000 0.000000 0.000000 7 O 1 X 0.000000 0.000000 0.548253 0.393369 0.000000 8 O 1 Y 0.000000 0.591548 -0.000000 0.000000 0.000000 9 O 1 Z -0.202069 0.000000 -0.000000 0.000000 -0.399445 10 O 1 XX 0.000000 0.486280 -0.000000 0.000000 0.000000 11 O 1 YY 0.000000 0.039657 -0.000000 0.000000 0.000000 12 O 1 ZZ 0.000000 -1.049779 -0.000000 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 -0.028465 0.775299 0.000000 14 O 1 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.784491 0.000000 -0.000000 0.000000 -0.716669 16 H 2 S 0.000000 -0.582692 -0.190962 -0.487992 0.000000 17 H 2 S 0.000000 -0.064865 -0.075819 0.204433 0.000000 18 H 2 X 0.000000 -0.153503 -0.497496 -0.265794 0.000000 19 H 2 Y 0.000000 -0.185923 0.554483 -0.317254 0.000000 20 H 2 Z 0.309220 0.000000 -0.000000 0.000000 0.745170 21 H 3 S 0.000000 -0.582692 0.190962 0.487992 0.000000 22 H 3 S 0.000000 -0.064865 0.075819 -0.204433 0.000000 23 H 3 X 0.000000 0.153503 -0.497496 -0.265794 0.000000 24 H 3 Y 0.000000 -0.185923 -0.554483 0.317254 0.000000 25 H 3 Z 0.309220 0.000000 -0.000000 0.000000 0.745170 21 22 23 24 25 2.9500 3.3141 3.6415 3.8760 4.0948 A A A A A 1 O 1 S 0.000000 0.011302 -0.229024 0.000000 -0.406100 2 O 1 S 0.000000 -0.140195 0.157098 0.000000 0.282673 3 O 1 X 0.000000 0.000000 -0.000000 0.641300 0.000000 4 O 1 Y 0.000000 -0.023398 0.418600 0.000000 -0.392426 5 O 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 6 O 1 S 0.000000 0.189577 2.604579 0.000000 2.622570 7 O 1 X 0.000000 0.000000 -0.000000 1.294811 0.000000 8 O 1 Y 0.000000 0.449680 0.786220 0.000000 -0.072865 9 O 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 10 O 1 XX 0.000000 -0.723947 0.135542 0.000000 -1.922024 11 O 1 YY 0.000000 0.899917 -0.319869 0.000000 -1.537358 12 O 1 ZZ 0.000000 -0.044389 -1.131163 0.000000 -1.174114 13 O 1 XY 0.000000 0.000000 -0.000000 1.449773 0.000000 14 O 1 XZ 0.873490 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.087468 -0.759477 -1.117747 0.575994 17 H 2 S 0.000000 -0.067837 -0.523868 -0.489859 -0.286667 18 H 2 X 0.000000 0.473777 0.754491 0.805135 -0.437674 19 H 2 Y 0.000000 -0.631189 0.493702 0.653004 -0.386402 20 H 2 Z -0.693737 0.000000 -0.000000 0.000000 0.000000 21 H 3 S 0.000000 -0.087468 -0.759477 1.117747 0.575994 22 H 3 S 0.000000 -0.067837 -0.523868 0.489859 -0.286667 23 H 3 X 0.000000 -0.473777 -0.754491 0.805135 0.437674 24 H 3 Y 0.000000 -0.631189 0.493702 -0.653004 -0.386402 25 H 3 Z 0.693737 0.000000 -0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99543 1.97763 2 O 1 S 0.90152 0.69606 3 O 1 X 0.78024 0.69765 4 O 1 Y 0.92965 0.86960 5 O 1 Z 1.14581 1.11476 6 O 1 S 0.90673 0.47763 7 O 1 X 0.48808 0.56541 8 O 1 Y 0.67131 0.71313 9 O 1 Z 0.83362 0.82762 10 O 1 XX 0.01023 0.18267 11 O 1 YY 0.00381 0.16995 12 O 1 ZZ 0.00468 0.16877 13 O 1 XY 0.01379 0.02010 14 O 1 XZ 0.00000 0.00000 15 O 1 YZ 0.00188 0.00086 16 H 2 S 0.46797 0.43052 17 H 2 S 0.15015 0.23231 18 H 2 X 0.01684 0.03794 19 H 2 Y 0.01230 0.02993 20 H 2 Z 0.00934 0.02838 21 H 3 S 0.46797 0.43052 22 H 3 S 0.15015 0.23231 23 H 3 X 0.01684 0.03794 24 H 3 Y 0.01230 0.02993 25 H 3 Z 0.00934 0.02838 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0927546 2 0.2970144 0.3822864 3 0.2970144 -0.0226926 0.3822864 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.686783 -0.686783 8.481849 -0.481849 2 H 0.656608 0.343392 0.759076 0.240924 3 H 0.656608 0.343392 0.759076 0.240924 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.875 1 3 0.990 0.875 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.750 1.750 -0.000 2 H 0.875 0.875 -0.000 3 H 0.875 0.875 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 2.184312 0.000000 2.184312 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CCSD TOTAL NUMBER OF MOS = 25 NUMBER OF OCCUPIED MOS = 5 NUMBER OF FROZEN CORE MOS = 1 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 25 TOTAL NUMBER OF MOLECULAR ORBITALS = 25 TOTAL NUMBER OF ATOMIC ORBITALS = 25 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -61.2388629230 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 258177 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 12419 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD THE AVAILABLE REPLICATED MEMORY IS 1000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 198000 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 70000 WORDS. 12419 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 22 [IJ|KL] TYPE, 228 [AJ|KL] TYPE, 609 [AB|IJ] TYPE, 898 [IA|BJ] TYPE, 4536 [AB|CI] TYPE, 6126 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 67792 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.2031895308 CONV.: -3.5035E-03 ITER: 2 CCSD CORR. ENERGY: -0.2059188839 CONV.: -1.7508E-03 ITER: 3 CCSD CORR. ENERGY: -0.2068257186 CONV.: -3.4129E-04 ITER: 4 CCSD CORR. ENERGY: -0.2069632023 CONV.: -7.5388E-03 ITER: 5 CCSD CORR. ENERGY: -0.2069660241 CONV.: -7.5142E-03 ITER: 6 CCSD CORR. ENERGY: -0.2070834543 CONV.: -6.6455E-03 ITER: 7 CCSD CORR. ENERGY: -0.2074176880 CONV.: -3.8212E-03 ITER: 8 CCSD CORR. ENERGY: -0.2078020698 CONV.: -3.6442E-04 ITER: 9 CCSD CORR. ENERGY: -0.2078335272 CONV.: 1.0341E-05 ITER: 10 CCSD CORR. ENERGY: -0.2078348553 CONV.: -1.6740E-06 ITER: 11 CCSD CORR. ENERGY: -0.2078352576 CONV.: -3.3332E-07 ITER: 12 CCSD CORR. ENERGY: -0.2078353679 CONV.: -1.4546E-07 ITER: 13 CCSD CORR. ENERGY: -0.2078353788 CONV.: -5.1674E-08 ITER: 14 CCSD CORR. ENERGY: -0.2078353783 CONV.: -5.1674E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.1988645057 CCSD CORRELATION ENERGY: -0.2078353783 T1 DIAGNOSTIC = 0.00681975 NORM OF THE T1 VECTOR= 0.01928918 NORM OF THE T2 VECTOR= 0.22159497 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.011946 FOR I= 4 -> A= 6 T1 AMPLITUDE IS -0.006726 FOR I= 5 -> A= 11 T1 AMPLITUDE IS -0.006067 FOR I= 3 -> A= 7 T1 AMPLITUDE IS 0.005511 FOR I= 3 -> A= 19 T1 AMPLITUDE IS -0.005357 FOR I= 3 -> A= 12 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.051994 FOR I,J= 5 5 -> A,B= 11 11 T2 AMPLITUDE IS -0.041043 FOR I,J= 3 3 -> A,B= 7 7 T2 AMPLITUDE IS -0.036030 FOR I,J= 4 4 -> A,B= 10 10 T2 AMPLITUDE IS -0.028963 FOR I,J= 3 3 -> A,B= 8 8 T2 AMPLITUDE IS -0.028623 FOR I,J= 5 4 -> A,B= 11 10 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.15% SUMMARY OF RESULTS REFERENCE ENERGY: -76.0191613986 MBPT(2) ENERGY: -76.2180259042 CORR.E= -0.1988645057 CCSD ENERGY: -76.2269967769 CORR.E= -0.2078353783 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E(CCSD) = -76.2269967769 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Dec 1 00:00:50 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.212 + 0.48 = 0.260 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 200 Dec 1 00:00 /home/kml/water_ccsd.F05 -rw-r--r-- 1 kml kml 360032 Dec 1 00:00 /home/kml/water_ccsd.F08 -rw-r--r-- 1 kml kml 182424 Dec 1 00:00 /home/kml/water_ccsd.F09 -rw-r--r-- 1 kml kml 1308800 Dec 1 00:00 /home/kml/water_ccsd.F10 -rw-r--r-- 1 kml kml 388608 Dec 1 00:00 /home/kml/water_ccsd.F70 -rw-r--r-- 1 kml kml 518400 Dec 1 00:00 /home/kml/water_ccsd.F71 -rw-r--r-- 1 kml kml 4032000 Dec 1 00:00 /home/kml/water_ccsd.F72 -rw-r--r-- 1 kml kml 1920 Dec 1 00:00 /home/kml/water_ccsd.F73 -rw-r--r-- 1 kml kml 102400 Dec 1 00:00 /home/kml/water_ccsd.F74 -rw-r--r-- 1 kml kml 0 Dec 1 00:00 /home/kml/water_ccsd.F75 -rw-r--r-- 1 kml kml 0 Dec 1 00:00 /home/kml/water_ccsd.F76 -rw-r--r-- 1 kml kml 0 Dec 1 00:00 /home/kml/water_ccsd.F77 Sat Dec 1 00:00:53 CET 2012 0.0u 0.0s 0:03.32 0.3% 0+0k 0+16io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_sp.out0000664000175000017500000065231312106006164020557 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Thu Nov 29 23:39:18 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 241773772 64718708 79% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml Copying input file dvb_sp.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x dvb_sp ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Nov 29 23:39:18 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS NPRINT=3 INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF DFTTYP=B3LYP $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000 INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000 INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000 INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000 INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000 INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000 INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000 INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000 INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000 INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000 INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000 INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000 INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000 INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000 INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000 INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000 INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000 INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000 INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 109.440 IYY= 736.960 IZZ= 846.400 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6723873767 -0.4474975755 0.0000000000 C 6.0 -2.6723873767 0.4474975755 0.0000000000 C 6.0 0.9240960654 -2.4882983238 0.0000000000 C 6.0 -0.9240960654 2.4882983238 0.0000000000 C 6.0 -1.6903153450 -2.0537513083 0.0000000000 C 6.0 1.6903153450 2.0537513083 0.0000000000 H 1.0 1.6414811999 -4.4367028535 0.0000000000 H 1.0 -1.6414811999 4.4367028535 0.0000000000 H 1.0 -2.9988792133 -3.6616122240 0.0000000000 H 1.0 2.9988792133 3.6616122240 0.0000000000 C 6.0 -5.4464326291 1.0100734457 0.0000000000 C 6.0 5.4464326291 -1.0100734457 0.0000000000 H 1.0 -5.9203094679 3.0359538093 0.0000000000 H 1.0 5.9203094679 -3.0359538093 0.0000000000 C 6.0 -7.3354999945 -0.6882242783 0.0000000000 C 6.0 7.3354999945 0.6882242783 0.0000000000 H 1.0 -6.9947119163 -2.7310867941 0.0000000000 H 1.0 6.9947119163 2.7310867941 0.0000000000 H 1.0 -9.3199827904 -0.0909969393 0.0000000000 H 1.0 9.3199827904 0.0909969393 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 * 2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 * 3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 * 4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 * 5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000 6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 * 7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 * 8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979 9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 * 10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171 11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 * 12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745 13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960 14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702 15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574 16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930 17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 * 18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500 19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036 20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114 6 C 7 H 8 H 9 H 10 H 1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 * 2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619 3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060 4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 * 5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171 6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 * 7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263 8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 * 9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238 10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000 11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588 12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 * 13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298 14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944 15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073 16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 * 17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013 18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 * 19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121 20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555 11 C 12 C 13 H 14 H 15 C 1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782 2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 * 3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852 4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509 5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574 6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930 7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260 8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821 9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 * 10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073 11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 * 12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519 13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 * 14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406 15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000 16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535 17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 * 18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057 19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 * 20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430 16 C 17 H 18 H 19 H 20 H 1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791 2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929 3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418 4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925 5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114 6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036 7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877 8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796 9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121 10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555 11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721 12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 * 13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051 14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 * 15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430 16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 * 17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745 18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 * 19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159 20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 H 14 S 19 3.4252509 0.154328967295 14 S 20 0.6239137 0.535328142282 14 S 21 0.1688554 0.444634542185 H 16 S 22 3.4252509 0.154328967295 16 S 23 0.6239137 0.535328142282 16 S 24 0.1688554 0.444634542185 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 C 25 S 34 71.6168373 0.154328967295 25 S 35 13.0450963 0.535328142282 25 S 36 3.5305122 0.444634542185 26 L 37 2.9412494 -0.099967229187 0.155916274999 26 L 38 0.6834831 0.399512826089 0.607683718598 26 L 39 0.2222899 0.700115468880 0.391957393099 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.9370123699 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 3 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 -0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000303 -0.000814 0.000136 0.000000 7 C 2 S 0.000303 0.021870 -0.035244 0.005902 0.000000 8 C 2 X 0.000814 0.035244 -0.052682 0.010215 0.000000 9 C 2 Y -0.000136 -0.005902 0.010215 0.006607 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.008318 11 C 3 S 0.000001 0.035571 -0.038393 -0.044817 0.000000 12 C 3 S 0.035571 0.353710 -0.247141 -0.288491 0.000000 13 C 3 X 0.038393 0.247141 -0.020320 -0.262610 0.000000 14 C 3 Y 0.044817 0.288491 -0.262610 -0.101898 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.204650 16 C 4 S 0.000000 0.001586 -0.002876 0.002347 0.000000 17 C 4 S 0.001586 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END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 877 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6372 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 6372 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 6372 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 8941 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 203 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 203 II,JST,KST,LST = 15 1 1 1 NREC = 3 INTLOC = 9729 II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC = 9729 II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 6449 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 6449 II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC = 6449 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 997 II,JST,KST,LST = 21 1 1 1 NREC = 9 INTLOC = 8406 II,JST,KST,LST = 22 1 1 1 NREC = 9 INTLOC = 8406 II,JST,KST,LST = 23 1 1 1 NREC = 11 INTLOC = 3665 II,JST,KST,LST = 24 1 1 1 NREC = 11 INTLOC = 3665 II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 3665 II,JST,KST,LST = 26 1 1 1 NREC = 12 INTLOC = 1746 II,JST,KST,LST = 27 1 1 1 NREC = 19 INTLOC = 2907 II,JST,KST,LST = 28 1 1 1 NREC = 19 INTLOC = 2907 II,JST,KST,LST = 29 1 1 1 NREC = 21 INTLOC =12224 II,JST,KST,LST = 30 1 1 1 NREC = 21 INTLOC =12224 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.21 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 93.10% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 445.9370123699 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708542 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4387732971 -379.4387732971 0.191911914 0.665502982 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7614509534 -0.3226776563 0.050332246 0.036502078 3 2 0 -379.7682857286 -0.0068347752 0.016935169 0.010715896 4 3 0 -379.7688447701 -0.0005590416 0.006148565 0.005596005 5 4 0 -379.7689589026 -0.0001141325 0.001361835 0.001078739 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0439700926 -2.2750111900 0.045542338 0.095737673 7 6 0 -382.0515864677 -0.0076163751 0.014678042 0.006138862 8 7 0 -382.0518251732 -0.0002387055 0.006628706 0.003081015 9 8 0 -382.0519124220 -0.0000872488 0.003369664 0.001952814 10 9 0 -382.0519243688 -0.0000119467 0.000448638 0.000326078 11 10 0 -382.0519245415 -0.0000001727 0.000181380 0.000111819 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -382.0506345809 0.0012899606 0.000365823 0.000421348 13 12 0 -382.0506352641 -0.0000006833 0.000203378 0.000077341 14 13 0 -382.0506352971 -0.0000000330 0.000194902 0.000091882 15 14 0 -382.0506353255 -0.0000000284 0.000078482 0.000043099 16 15 0 -382.0506353324 -0.0000000068 0.000008342 0.000006399 17 16 0 -382.0506353326 -0.0000000002 0.000000690 0.000000475 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 19.0 SECONDS ( 1.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0506353326 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262600805 TOTAL ELECTRON NUMBER = 69.9994041552 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 BU AG BU AG AG 1 C 1 S 0.699297 0.699293 -0.027509 0.027742 0.003166 2 C 1 S 0.031568 0.031360 0.004099 -0.004056 -0.000783 3 C 1 X -0.000908 -0.000632 0.004163 -0.004131 -0.000548 4 C 1 Y 0.000020 -0.000032 -0.000669 0.000654 -0.005256 5 C 1 Z 0.000000 0.000000 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END OF RHF CALCULATION ...... STEP CPU TIME = 21.34 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.6 SECONDS, CPU UTILIZATION IS 99.86% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.6402079571 TWO ELECTRON ENERGY = 572.6525602546 NUCLEAR REPULSION ENERGY = 445.9370123699 ------------------ TOTAL ENERGY = -382.0506353326 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525602546 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4835013626 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699 ------------------ TOTAL POTENTIAL ENERGY = -757.8939287380 TOTAL KINETIC ENERGY = 375.8432934055 VIRIAL RATIO (V/T) = 2.0165157714 MEMORY ASSIGNEMENT I10, I20, I21, I30, I31, I40, I41, I60 = **************************************************************** LAST = ******** --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = ******************************************************************************** LAST = ******** ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999028 0.998916 0.000911 0.000942 -0.000569 2 0.999028 0.998916 0.000911 0.000942 -0.000569 3 -0.000015 0.000027 0.000279 0.000439 0.394640 4 -0.000015 0.000027 0.000279 0.000439 0.394640 5 0.000014 0.000048 0.000186 0.000245 0.606507 6 0.000014 0.000048 0.000186 0.000245 0.606507 7 0.000002 0.000001 0.000000 -0.000000 -0.000222 8 0.000002 0.000001 0.000000 -0.000000 -0.000222 9 0.000002 0.000001 -0.000000 -0.000000 -0.000358 10 0.000002 0.000001 -0.000000 -0.000000 -0.000358 11 0.000968 0.001005 1.000113 0.999864 0.000002 12 0.000968 0.001005 1.000113 0.999864 0.000002 13 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0.000000 -0.000020 40 C 12 S -0.000000 0.000018 0.000036 0.000022 0.000000 41 C 12 S 0.000018 -0.002280 -0.003868 -0.001962 0.000000 42 C 12 X 0.000036 -0.003457 -0.003020 -0.003589 0.000000 43 C 12 Y 0.000024 -0.002590 -0.001493 -0.001160 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000841 45 H 13 S -0.000000 0.000008 0.000015 -0.000002 0.000000 46 H 14 S -0.000001 0.000341 0.000206 0.000533 0.000000 47 C 15 S -0.000000 0.000000 0.000000 -0.000000 0.000000 48 C 15 S 0.000000 -0.000000 -0.000001 0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 -0.000001 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000000 0.000001 0.000003 0.000000 0.000000 53 C 16 S 0.000001 -0.000454 -0.000767 -0.000020 0.000000 54 C 16 X 0.000003 -0.000658 -0.000720 -0.000079 0.000000 55 C 16 Y 0.000000 -0.000081 -0.000216 -0.000106 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000936 57 H 17 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000 58 H 18 S 0.000003 -0.000284 -0.000174 -0.000152 0.000000 59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S -0.000000 0.000009 0.000018 -0.000008 0.000000 31 32 33 34 35 31 H 7 S 0.588528 32 H 8 S 0.000002 0.588528 33 H 9 S -0.003766 -0.000034 0.586943 34 H 10 S -0.000034 -0.003766 0.000002 0.586943 35 C 11 S 0.000000 0.000017 0.000010 0.000000 2.067144 36 C 11 S -0.000004 -0.001860 -0.001243 -0.000005 -0.051121 37 C 11 X -0.000008 -0.001803 -0.000962 -0.000011 0.000000 38 C 11 Y -0.000002 -0.000236 -0.000904 0.000001 -0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000017 0.000000 0.000000 0.000010 0.000000 41 C 12 S -0.001860 -0.000004 -0.000005 -0.001243 -0.000000 42 C 12 X -0.001803 -0.000008 -0.000011 -0.000962 -0.000000 43 C 12 Y -0.000236 -0.000002 0.000001 -0.000904 -0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.001019 0.000019 -0.000002 -0.006757 46 H 14 S 0.001019 0.000000 -0.000002 0.000019 0.000000 47 C 15 S 0.000000 -0.000000 0.000004 -0.000000 0.000000 48 C 15 S -0.000000 0.000009 -0.000411 0.000000 -0.003175 49 C 15 X -0.000000 0.000018 0.000336 0.000000 -0.004966 50 C 15 Y 0.000000 0.000002 -0.000574 0.000000 -0.003773 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000000 0.000000 -0.000000 0.000004 0.000000 53 C 16 S 0.000009 -0.000000 0.000000 -0.000411 -0.000000 54 C 16 X 0.000018 -0.000000 0.000000 0.000336 0.000000 55 C 16 Y 0.000002 0.000000 0.000000 -0.000574 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000002 0.000001 0.000588 0.000000 0.000137 58 H 18 S 0.000001 0.000002 0.000000 0.000588 0.000000 59 H 19 S -0.000000 -0.000002 -0.000017 -0.000000 0.000167 60 H 20 S -0.000002 -0.000000 -0.000000 -0.000017 -0.000000 36 37 38 39 40 36 C 11 S 0.832138 37 C 11 X 0.000000 0.590866 38 C 11 Y 0.000000 0.000000 0.624183 39 C 11 Z 0.000000 0.000000 0.000000 0.786485 40 C 12 S -0.000000 -0.000000 -0.000000 0.000000 2.067144 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.051121 42 C 12 X 0.000000 0.000000 -0.000000 0.000000 0.000000 43 C 12 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.134816 0.013413 0.244624 0.000000 0.000000 46 H 14 S -0.000000 -0.000000 0.000000 0.000000 -0.006757 47 C 15 S -0.003173 -0.004625 -0.004126 0.000000 0.000000 48 C 15 S 0.036213 0.060461 0.059142 0.000000 -0.000000 49 C 15 X 0.069758 0.016980 0.068759 0.000000 0.000000 50 C 15 Y 0.050969 0.065429 0.003161 0.000000 -0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.179006 0.000000 52 C 16 S -0.000000 -0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 -0.003175 54 C 16 X -0.000000 -0.000000 -0.000000 0.000000 -0.004966 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 -0.003773 56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 57 H 17 S -0.007780 -0.001874 -0.014433 0.000000 0.000000 58 H 18 S -0.000000 0.000000 -0.000000 0.000000 0.000137 59 H 19 S -0.009723 -0.013614 -0.000816 0.000000 -0.000000 60 H 20 S 0.000000 -0.000000 -0.000000 0.000000 0.000167 41 42 43 44 45 41 C 12 S 0.832138 42 C 12 X 0.000000 0.590866 43 C 12 Y -0.000000 0.000000 0.624183 44 C 12 Z 0.000000 0.000000 0.000000 0.786485 45 H 13 S -0.000000 -0.000000 0.000000 0.000000 0.595914 46 H 14 S 0.134816 0.013413 0.244624 0.000000 0.000000 47 C 15 S -0.000000 -0.000000 0.000000 0.000000 0.000182 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 -0.011026 49 C 15 X -0.000000 -0.000000 -0.000000 0.000000 -0.001778 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 -0.015181 51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 52 C 16 S -0.003173 -0.004625 -0.004126 0.000000 -0.000000 53 C 16 S 0.036213 0.060461 0.059142 0.000000 0.000000 54 C 16 X 0.069758 0.016980 0.068759 0.000000 0.000000 55 C 16 Y 0.050969 0.065429 0.003161 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.179006 0.000000 57 H 17 S -0.000000 0.000000 -0.000000 0.000000 0.002055 58 H 18 S -0.007780 -0.001874 -0.014433 0.000000 -0.000000 59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 -0.005100 60 H 20 S -0.009723 -0.013614 -0.000816 0.000000 -0.000000 46 47 48 49 50 46 H 14 S 0.595914 47 C 15 S -0.000000 2.067113 48 C 15 S 0.000000 -0.050594 0.819310 49 C 15 X 0.000000 -0.000000 -0.000000 0.614678 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 0.620186 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000182 -0.000000 0.000000 0.000000 -0.000000 53 C 16 S -0.011026 0.000000 -0.000000 -0.000000 0.000000 54 C 16 X -0.001778 0.000000 -0.000000 -0.000000 0.000000 55 C 16 Y -0.015181 -0.000000 0.000000 0.000000 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.000000 -0.006918 0.136250 0.008075 0.248509 58 H 18 S 0.002055 0.000000 -0.000000 0.000000 0.000000 59 H 19 S -0.000000 -0.006981 0.139818 0.231973 0.023436 60 H 20 S -0.005100 -0.000000 0.000000 0.000000 -0.000000 51 52 53 54 55 51 C 15 Z 0.829778 52 C 16 S 0.000000 2.067113 53 C 16 S 0.000000 -0.050594 0.819310 54 C 16 X 0.000000 -0.000000 -0.000000 0.614678 55 C 16 Y 0.000000 -0.000000 0.000000 -0.000000 0.620186 56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006918 0.136250 0.008075 0.248509 59 H 19 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 60 H 20 S 0.000000 -0.006981 0.139818 0.231973 0.023436 56 57 58 59 60 56 C 16 Z 0.829778 57 H 17 S 0.000000 0.587244 58 H 18 S 0.000000 -0.000000 0.587244 59 H 19 S 0.000000 -0.023666 0.000000 0.584063 60 H 20 S 0.000000 0.000000 -0.023666 -0.000000 0.584063 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99065 1.98480 2 C 1 S 1.14616 1.04751 3 C 1 X 0.92951 0.97549 4 C 1 Y 0.94464 0.99596 5 C 1 Z 0.99338 0.99247 6 C 2 S 1.99065 1.98480 7 C 2 S 1.14616 1.04751 8 C 2 X 0.92951 0.97549 9 C 2 Y 0.94464 0.99596 10 C 2 Z 0.99338 0.99247 11 C 3 S 1.99080 1.98530 12 C 3 S 1.16016 1.04650 13 C 3 X 0.95074 1.00346 14 C 3 Y 0.97351 1.00689 15 C 3 Z 1.00137 1.00169 16 C 4 S 1.99080 1.98530 17 C 4 S 1.16016 1.04650 18 C 4 X 0.95074 1.00346 19 C 4 Y 0.97351 1.00689 20 C 4 Z 1.00137 1.00169 21 C 5 S 1.99077 1.98525 22 C 5 S 1.15797 1.04421 23 C 5 X 0.96190 1.00752 24 C 5 Y 0.96537 1.00576 25 C 5 Z 1.00095 1.00136 26 C 6 S 1.99077 1.98525 27 C 6 S 1.15797 1.04421 28 C 6 X 0.96190 1.00752 29 C 6 Y 0.96537 1.00576 30 C 6 Z 1.00095 1.00136 31 H 7 S 0.92217 0.95790 32 H 8 S 0.92217 0.95790 33 H 9 S 0.92084 0.95636 34 H 10 S 0.92084 0.95636 35 C 11 S 1.99088 1.98539 36 C 11 S 1.16299 1.04816 37 C 11 X 0.93566 0.98650 38 C 11 Y 0.98876 1.02154 39 C 11 Z 0.99792 0.99730 40 C 12 S 1.99088 1.98539 41 C 12 S 1.16299 1.04816 42 C 12 X 0.93566 0.98650 43 C 12 Y 0.98876 1.02154 44 C 12 Z 0.99792 0.99730 45 H 13 S 0.92346 0.95907 46 H 14 S 0.92346 0.95907 47 C 15 S 1.99097 1.98568 48 C 15 S 1.17796 1.04745 49 C 15 X 0.98787 1.02542 50 C 15 Y 0.99136 1.02578 51 C 15 Z 1.00637 1.00718 52 C 16 S 1.99097 1.98568 53 C 16 S 1.17796 1.04745 54 C 16 X 0.98787 1.02542 55 C 16 Y 0.99136 1.02578 56 C 16 Z 1.00637 1.00718 57 H 17 S 0.92403 0.95707 58 H 18 S 0.92403 0.95707 59 H 19 S 0.92086 0.95507 60 H 20 S 0.92086 0.95507 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7787493 2 -0.0098864 4.7787493 3 0.4889648 -0.0270723 4.8143390 4 -0.0270723 0.4889648 -0.0108679 4.8143390 5 -0.0271786 0.4881441 0.5088190 -0.0304962 4.8108121 6 0.4881441 -0.0271786 -0.0304962 0.5088190 -0.0105272 7 -0.0251579 0.0013313 0.3879203 0.0000372 -0.0251751 8 0.0013313 -0.0251579 0.0000372 0.3879203 0.0013319 9 0.0013298 -0.0247940 -0.0250499 0.0013459 0.3879991 10 -0.0247940 0.0013298 0.0013459 -0.0250499 0.0000328 11 0.0000161 0.4118140 0.0007473 -0.0288368 -0.0241071 12 0.4118140 0.0000161 -0.0288368 0.0007473 0.0008236 13 -0.0000007 -0.0258867 -0.0000168 -0.0039338 0.0010790 14 -0.0258867 -0.0000007 -0.0039338 -0.0000168 0.0000218 15 0.0000001 -0.0237839 0.0000151 0.0006811 -0.0040280 16 -0.0237839 0.0000001 0.0006811 0.0000151 -0.0000068 17 -0.0000003 -0.0035549 -0.0000120 0.0000126 -0.0006070 18 -0.0035549 -0.0000003 0.0000126 -0.0000120 -0.0000004 19 0.0000000 0.0013152 0.0000001 -0.0000156 0.0000186 20 0.0013152 0.0000000 -0.0000156 0.0000001 0.0000001 6 7 8 9 10 6 4.8108121 7 0.0013319 0.5885279 8 -0.0251751 0.0000019 0.5885279 9 0.0000328 -0.0037656 -0.0000339 0.5869434 10 0.3879991 -0.0000339 -0.0037656 0.0000019 0.5869434 11 0.0008236 -0.0000142 -0.0038827 -0.0031001 -0.0000152 12 -0.0241071 -0.0038827 -0.0000142 -0.0000152 -0.0031001 13 0.0000218 0.0000004 0.0010188 0.0000194 -0.0000016 14 0.0010790 0.0010188 0.0000004 -0.0000016 0.0000194 15 -0.0000068 0.0000001 0.0000293 -0.0006459 0.0000001 16 -0.0040280 0.0000293 0.0000001 0.0000001 -0.0006459 17 -0.0000004 0.0000023 0.0000008 0.0005878 0.0000000 18 -0.0006070 0.0000008 0.0000023 0.0000000 0.0005878 19 0.0000001 -0.0000000 -0.0000022 -0.0000172 -0.0000000 20 0.0000186 -0.0000022 -0.0000000 -0.0000000 -0.0000172 11 12 13 14 15 11 4.7985738 12 0.0000001 4.7985738 13 0.3860964 -0.0000000 0.5959140 14 -0.0000000 0.3860964 0.0000000 0.5959140 15 0.5860391 -0.0000000 -0.0278031 0.0000000 4.8498772 16 -0.0000000 0.5860391 0.0000000 -0.0278031 -0.0000000 17 -0.0239502 0.0000000 0.0020553 -0.0000000 0.3859174 18 0.0000000 -0.0239502 -0.0000000 0.0020553 0.0000000 19 -0.0239861 -0.0000000 -0.0051003 -0.0000000 0.3882467 20 -0.0000000 -0.0239861 -0.0000000 -0.0051003 0.0000000 16 17 18 19 20 16 4.8498772 17 0.0000000 0.5872443 18 0.3859174 -0.0000000 0.5872443 19 0.0000000 -0.0236655 0.0000000 0.5840635 20 0.3882467 0.0000000 -0.0236655 -0.0000000 0.5840635 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.004349 5.996228 1 C 6.004349 -0.004349 5.996228 0.003772 2 C 6.004349 5.996228 2 C 6.004349 -0.004349 5.996228 0.003772 3 C 6.076581 6.043828 3 C 6.076581 -0.076581 6.043828 -0.043828 4 C 6.076581 6.043828 4 C 6.076581 -0.076581 6.043828 -0.043828 5 C 6.076956 6.044093 5 C 6.076956 -0.076956 6.044093 -0.044093 6 C 6.076956 6.044093 6 C 6.076956 -0.076956 6.044093 -0.044093 7 H 0.922171 0.957898 7 H 0.922171 0.077829 0.957898 0.042102 8 H 0.922171 0.957898 8 H 0.922171 0.077829 0.957898 0.042102 9 H 0.920837 0.956362 9 H 0.920837 0.079163 0.956362 0.043638 10 H 0.920837 0.956362 10 H 0.920837 0.079163 0.956362 0.043638 11 C 6.076218 6.038886 11 C 6.076218 -0.076218 6.038886 -0.038886 12 C 6.076218 6.038886 12 C 6.076218 -0.076218 6.038886 -0.038886 13 H 0.923462 0.959068 13 H 0.923462 0.076538 0.959068 0.040932 14 H 0.923462 0.959068 14 H 0.923462 0.076538 0.959068 0.040932 15 C 6.154539 6.091501 15 C 6.154539 -0.154539 6.091501 -0.091501 16 C 6.154539 6.091501 16 C 6.154539 -0.154539 6.091501 -0.091501 17 H 0.924030 0.957067 17 H 0.924030 0.075970 0.957067 0.042933 18 H 0.924030 0.957067 18 H 0.924030 0.075970 0.957067 0.042933 19 H 0.920857 0.955068 19 H 0.920857 0.079143 0.955068 0.044932 20 H 0.920857 0.955068 20 H 0.920857 0.079143 0.955068 0.044932 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.868 0.099 1 3 1.422 1.363 1 6 1.422 1.365 1 12 1.498 1.066 2 4 1.422 1.363 2 5 1.422 1.365 2 11 1.498 1.066 3 4 2.809 0.099 3 5 1.402 1.465 3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961 5 6 2.815 0.102 5 9 1.097 0.959 6 10 1.097 0.959 11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959 12 16 1.344 1.901 15 17 1.096 0.966 15 19 1.097 0.969 16 18 1.096 0.966 16 20 1.097 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.973 3.973 0.000 2 C 3.973 3.973 0.000 3 C 3.969 3.969 0.000 4 C 3.969 3.969 0.000 5 C 3.970 3.970 -0.000 6 C 3.970 3.970 -0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.994 0.994 -0.000 10 H 0.994 0.994 -0.000 11 C 3.968 3.968 -0.000 12 C 3.968 3.968 -0.000 13 H 0.994 0.994 -0.000 14 H 0.994 0.994 -0.000 15 C 3.965 3.965 0.000 16 C 3.965 3.965 0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 -0.000 20 H 0.994 0.994 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 99.86% 708617 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Nov 29 23:39:40 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 21.585 + 0.44 = 21.629 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 60734 Nov 29 23:39 /home/kml/dvb_sp.dat -rw-r--r-- 1 kml kml 1433 Nov 29 23:39 /home/kml/dvb_sp.F05 -rw-r--r-- 1 kml kml 4320384 Nov 29 23:39 /home/kml/dvb_sp.F08 -rw-r--r-- 1 kml kml 1014320 Nov 29 23:39 /home/kml/dvb_sp.F10 -rw-r--r-- 1 kml kml 1433 Nov 29 23:39 /home/kml/dvb_sp.inp -rw-r--r-- 1 kml kml 217866 Nov 29 23:39 /home/kml/dvb_sp.out Thu Nov 29 23:39:43 CET 2012 0.0u 0.0s 0:24.72 0.0% 0+0k 0+16io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/water_mp2.out0000664000175000017500000006747412106006164021212 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Sat Dec 1 00:01:03 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 256368024 50124456 84% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file water_mp2.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x water_mp2 ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Sat Dec 1 00:01:03 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf mplevl=2 INPUT CARD> runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $mp2 mp2prp=.t. $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 H 3 S 7 3.4252509 0.154328967295 3 S 8 0.6239137 0.535328142282 3 S 9 0.1688554 0.444634542185 H 4 S 10 3.4252509 0.154328967295 4 S 11 0.6239137 0.535328142282 4 S 12 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 7 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 1 NBCORE = 1 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = T OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO CODE = IMS NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.7981539269 -74.7981539269 0.585814622 0.000000000 2 1 0 -74.9499878493 -0.1518339224 0.180197673 0.000000000 3 2 0 -74.9626905270 -0.0127026777 0.060203035 0.000000000 4 3 0 -74.9640834596 -0.0013929326 0.020782027 0.000000000 5 4 0 -74.9642853920 -0.0002019324 0.007719362 0.000000000 6 0 0 -74.9643205282 -0.0000351362 0.005106732 0.000000000 7 1 0 -74.9643287842 -0.0000082560 0.000126896 0.000000000 8 2 0 -74.9643287911 -0.0000000069 0.000045747 0.000000000 9 3 0 -74.9643287923 -0.0000000011 0.000017697 0.000000000 10 4 0 -74.9643287925 -0.0000000002 0.000007301 0.000000000 11 5 0 -74.9643287925 -0.0000000000 0.000003237 0.000000000 12 6 0 -74.9643287925 -0.0000000000 0.000001437 0.000000000 13 7 0 -74.9643287925 -0.0000000000 0.000000639 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.9643287925 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521395 0.000000 3 O 1 X -0.000000 -0.000000 0.603305 -0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774267 0.000000 5 O 1 Z -0.000000 -0.000000 0.000000 -0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289064 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289064 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732626 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808916 7 H 3 S -0.775801 0.808916 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401708405 TWO ELECTRON ENERGY = 37.9888351394 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287925 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888351394 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570310799 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811890320 TOTAL KINETIC ENERGY = 74.5168602395 VIRIAL RATIO (V/T) = 2.0060049303 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8625003844 BARE H ENERGY= -121.8401708405 ELECTRONIC ENERGY = -83.8513356124 KINETIC ENERGY= 74.5168602395 N-N REPULSION= 8.8870069086 TOTAL ENERGY= -74.9643287039 SIGMA PART(1+2)= -76.0328766679 (K,V1,2)= 69.4593977875 -176.4390799391 30.9468054838 PI PART(1+2)= -7.8184589445 (K,V1,2)= 5.0574624520 -19.9179511408 7.0420297443 SIGMA SKELETON, ERROR= -67.1458697593 -0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001247 1.630155 1.056438 1.651375 2.000000 2 -0.000623 0.184922 0.471781 0.174313 0.000000 3 -0.000623 0.184922 0.471781 0.174313 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69744 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244434 2 0.2573856 0.6146366 3 0.2573856 -0.0416294 0.6146366 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.958 1 3 0.990 0.958 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.917 1.917 -0.000 2 H 0.971 0.971 0.000 3 H 0.971 0.971 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673510 0.000000 1.673510 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50% ------------------------------- ----------------------------- MP2 ENERGY GRADIENT CALCULATION PROGRAM WRITTEN BY K.ISHIMURA ------------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF VIRTUAL ORBITALS = 2 NUMBER OF ACTIVE OCCUPIED ORBITALS = 4 NUMBER OF ACTIVE VIRTUAL ORBITALS = 2 NUMBER OF BASIS FUNCTIONS = 7 NUMBER OF BASIS SHELLS = 4 AO INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 REQUIRED DISK = 0 MBYTES/PROCESSOR MAXIMUM MEMORY USED DURING MP2 GRADIENT= 14690 WORDS, OR 1 MWORDS. BEGINNING 1ST SHELL LOOP... .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -74.9643287925 E(1)= 0.0 E(2)= -0.0379533247 E(MP2)= -75.0022821173 .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% CYCLE 1 Z-VECTOR ERROR= -0.753735E-03 CYCLE 2 Z-VECTOR ERROR= 0.953587E-04 CYCLE 3 Z-VECTOR ERROR= -0.580159E-07 CYCLE 4 Z-VECTOR ERROR= 0.111271E-17 .... DONE WITH RESPONSE EQUATIONS AND DENSITY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9990 1.9984 1.9878 1.9857 0.0151 0.0141 THERE ARE 9.9708 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.0292 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION USING THE RESPONSE (OR RELAXED) DENSITY ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.7630269691 TWO ELECTRON ENERGY = 37.8737379433 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -75.0022821173 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8737379433 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3002738429 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.5395289911 TOTAL KINETIC ENERGY = 74.5372468738 VIRIAL RATIO (V/T) = 2.0062389646 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99782 1.99619 2 O 1 S 1.84194 1.70460 3 O 1 X 1.05406 1.08051 4 O 1 Y 1.42710 1.44088 5 O 1 Z 1.99898 1.99898 6 H 2 S 0.84006 0.88942 7 H 3 S 0.84006 0.88942 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8363628 2 0.2417630 0.6382746 3 0.2417630 -0.0399819 0.6382746 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.319889 -0.319889 8.221155 -0.221155 2 H 0.840056 0.159944 0.889422 0.110578 3 H 0.840056 0.159944 0.889422 0.110578 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.935 1 3 0.990 0.935 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.929 1.870 0.060 2 H 0.974 0.946 0.028 3 H 0.974 0.946 0.028 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.599447 0.000000 1.599447 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Dec 1 00:01:03 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.32 + 0.16 = 0.48 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 216 Dec 1 00:01 /home/kml/water_mp2.F05 -rw-r--r-- 1 kml kml 180016 Dec 1 00:01 /home/kml/water_mp2.F08 -rw-r--r-- 1 kml kml 1374240 Dec 1 00:01 /home/kml/water_mp2.F10 Sat Dec 1 00:01:06 CET 2012 0.0u 0.0s 0:03.15 0.3% 0+0k 0+16io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_td_trplet.out0000664000175000017500000035100112106006164022124 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Fri Nov 30 09:55:01 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 251105988 55386492 82% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file dvb_td_trplet.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x dvb_td_trplet ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Fri Nov 30 09:55:01 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE $END INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=50 $END INPUT CARD> $BASIS GBASIS=STO ngauss=3 $END INPUT CARD> $TDDFT NSTATE=5 MULT=3 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cn 1 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END INPUT CARD> 50000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.6342558126 0.4183391645 0.0000000000 C 6.0 2.6342558126 -0.4183391645 0.0000000000 C 6.0 -0.9296895742 2.4317763291 0.0000000000 C 6.0 0.9296895742 -2.4317763291 0.0000000000 C 6.0 1.6503839025 2.0279539280 0.0000000000 C 6.0 -1.6503839025 -2.0279539280 0.0000000000 H 1.0 -1.6470561691 4.3477886536 0.0000000000 H 1.0 1.6470561691 -4.3477886536 0.0000000000 H 1.0 2.9081526423 3.6383222683 0.0000000000 H 1.0 -2.9081526423 -3.6383222683 0.0000000000 C 6.0 5.4085998200 -0.9633443865 0.0000000000 C 6.0 -5.4085998200 0.9633443865 0.0000000000 H 1.0 5.8714880510 -2.9597278051 0.0000000000 H 1.0 -5.8714880510 2.9597278051 0.0000000000 C 6.0 7.2518537171 0.6992826814 0.0000000000 C 6.0 -7.2518537171 -0.6992826814 0.0000000000 H 1.0 6.9331987726 2.7158507354 0.0000000000 H 1.0 -6.9331987726 -2.7158507354 0.0000000000 H 1.0 9.2093629065 0.1142817145 0.0000000000 H 1.0 -9.2093629065 -0.1142817145 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2.4220482 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 1.3952984 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 1.3819382 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 2.3906044 * 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 0.0000000 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 2.7672204 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 2.1334931 * 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 3.3738984 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 1.0812929 * 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 3.8483573 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 2.5418170 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 3.7776972 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 3.4577062 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 4.0108270 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 3.0464175 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 4.9269685 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 2.8191460 * 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 5.1897580 19 H 6.2694386 3.4907942 5.5037275 4.5838909 4.1262358 20 H 3.4907942 6.2694386 4.5838909 5.5037275 5.8574752 6 C 7 H 8 H 9 H 10 H 1 C 1.3952984 * 2.1439932 * 3.3902717 3.3919635 2.1515804 * 2 C 2.4220482 * 3.3902717 2.1439932 * 2.1515804 * 3.3919635 3 C 2.3906044 * 1.0826452 * 3.8379807 2.1288970 * 3.3784730 4 C 1.3819382 * 3.8379807 1.0826452 * 3.3784730 2.1288970 * 5 C 2.7672204 * 2.1334931 * 3.3738984 1.0812929 * 3.8483573 6 C 0.0000000 3.3738984 2.1334931 * 3.8483573 1.0812929 * 7 H 3.3738984 0.0000000 4.9206155 2.4395743 * 4.2784343 8 H 2.1334931 * 4.9206155 0.0000000 4.2784343 2.4395743 * 9 H 3.8483573 2.4395743 * 4.2784343 0.0000000 4.9295627 10 H 1.0812929 * 4.2784343 2.4395743 * 4.9295627 0.0000000 11 C 3.7776972 4.6732798 2.6776407 * 2.7713721 * 4.6230797 12 C 2.5418170 * 2.6776407 * 4.6732798 4.6230797 2.7713721 * 13 H 4.0108270 5.5482488 2.3530566 * 3.8275146 4.6598431 14 H 3.4577062 2.3530566 * 5.5482488 4.6598431 3.8275146 15 C 4.9269685 5.0895241 3.9912274 2.7753161 * 5.8459249 16 C 3.0464175 3.9912274 5.0895241 5.8459249 2.7753161 * 17 H 5.1897580 4.6218717 4.6687202 2.1851849 * 6.1990063 18 H 2.8191460 * 4.6687202 4.6218717 6.1990063 2.1851849 * 19 H 5.8574752 6.1663210 4.6464823 3.8205026 6.7127593 20 H 4.1262358 4.6464823 6.1663210 6.7127593 3.8205026 11 C 12 C 13 H 14 H 15 C 1 C 4.3184422 1.4961793 * 4.8430276 2.1778925 * 5.2336163 2 C 1.4961793 * 4.3184422 2.1778925 * 4.8430276 2.5140815 * 3 C 3.8049558 2.4942684 * 4.5927078 2.6299686 * 4.4254909 4 C 2.4942684 * 3.8049558 2.6299686 * 4.5927078 3.7333554 5 C 2.5418170 * 3.7776972 3.4577062 4.0108270 3.0464175 6 C 3.7776972 2.5418170 * 4.0108270 3.4577062 4.9269685 7 H 4.6732798 2.6776407 * 5.5482488 2.3530566 * 5.0895241 8 H 2.6776407 * 4.6732798 2.3530566 * 5.5482488 3.9912274 9 H 2.7713721 * 4.6230797 3.8275146 4.6598431 2.7753161 * 10 H 4.6230797 2.7713721 * 4.6598431 3.8275146 5.8459249 11 C 0.0000000 5.8143057 1.0844664 * 6.3198670 1.3135874 * 12 C 5.8143057 0.0000000 6.3198670 1.0844664 * 6.7010811 13 H 1.0844664 * 6.3198670 0.0000000 6.9589815 2.0694665 * 14 H 6.3198670 1.0844664 * 6.9589815 0.0000000 7.0468393 15 C 1.3135874 * 6.7010811 2.0694665 * 7.0468393 0.0000000 16 C 6.7010811 1.3135874 * 7.0468393 2.0694665 * 7.7106321 17 H 2.1074864 * 6.5965138 3.0554853 6.7771778 1.0803627 * 18 H 6.5965138 2.1074864 * 6.7771778 3.0554853 7.7208910 19 H 2.0905568 * 7.7485309 2.4012605 * 8.1212526 1.0811375 * 20 H 7.7485309 2.0905568 * 8.1212526 2.4012605 * 8.7215337 16 C 17 H 18 H 19 H 20 H 1 C 2.5140815 * 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 5.2336163 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 3.7333554 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.4254909 4.1848583 4.1635763 4.5838909 5.5037275 5 C 4.9269685 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 3.0464175 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 3.9912274 4.6218717 4.6687202 6.1663210 4.6464823 8 H 5.0895241 4.6687202 4.6218717 4.6464823 6.1663210 9 H 5.8459249 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 2.7753161 * 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 6.7010811 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 1.3135874 * 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 7.0468393 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 2.0694665 * 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 7.7106321 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 0.0000000 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 7.7208910 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 1.0803627 * 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 8.7215337 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 1.0811375 * 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 71.6168373 0.154328967295 1 S 2 13.0450963 0.535328142282 1 S 3 3.5305122 0.444634542185 2 L 4 2.9412494 -0.099967229187 0.155916274999 2 L 5 0.6834831 0.399512826089 0.607683718598 2 L 6 0.2222899 0.700115468880 0.391957393099 C 3 S 7 71.6168373 0.154328967295 3 S 8 13.0450963 0.535328142282 3 S 9 3.5305122 0.444634542185 4 L 10 2.9412494 -0.099967229187 0.155916274999 4 L 11 0.6834831 0.399512826089 0.607683718598 4 L 12 0.2222899 0.700115468880 0.391957393099 C 5 S 13 71.6168373 0.154328967295 5 S 14 13.0450963 0.535328142282 5 S 15 3.5305122 0.444634542185 6 L 16 2.9412494 -0.099967229187 0.155916274999 6 L 17 0.6834831 0.399512826089 0.607683718598 6 L 18 0.2222899 0.700115468880 0.391957393099 C 7 S 19 71.6168373 0.154328967295 7 S 20 13.0450963 0.535328142282 7 S 21 3.5305122 0.444634542185 8 L 22 2.9412494 -0.099967229187 0.155916274999 8 L 23 0.6834831 0.399512826089 0.607683718598 8 L 24 0.2222899 0.700115468880 0.391957393099 C 9 S 25 71.6168373 0.154328967295 9 S 26 13.0450963 0.535328142282 9 S 27 3.5305122 0.444634542185 10 L 28 2.9412494 -0.099967229187 0.155916274999 10 L 29 0.6834831 0.399512826089 0.607683718598 10 L 30 0.2222899 0.700115468880 0.391957393099 C 11 S 31 71.6168373 0.154328967295 11 S 32 13.0450963 0.535328142282 11 S 33 3.5305122 0.444634542185 12 L 34 2.9412494 -0.099967229187 0.155916274999 12 L 35 0.6834831 0.399512826089 0.607683718598 12 L 36 0.2222899 0.700115468880 0.391957393099 H 13 S 37 3.4252509 0.154328967295 13 S 38 0.6239137 0.535328142282 13 S 39 0.1688554 0.444634542185 H 14 S 40 3.4252509 0.154328967295 14 S 41 0.6239137 0.535328142282 14 S 42 0.1688554 0.444634542185 H 15 S 43 3.4252509 0.154328967295 15 S 44 0.6239137 0.535328142282 15 S 45 0.1688554 0.444634542185 H 16 S 46 3.4252509 0.154328967295 16 S 47 0.6239137 0.535328142282 16 S 48 0.1688554 0.444634542185 C 17 S 49 71.6168373 0.154328967295 17 S 50 13.0450963 0.535328142282 17 S 51 3.5305122 0.444634542185 18 L 52 2.9412494 -0.099967229187 0.155916274999 18 L 53 0.6834831 0.399512826089 0.607683718598 18 L 54 0.2222899 0.700115468880 0.391957393099 C 19 S 55 71.6168373 0.154328967295 19 S 56 13.0450963 0.535328142282 19 S 57 3.5305122 0.444634542185 20 L 58 2.9412494 -0.099967229187 0.155916274999 20 L 59 0.6834831 0.399512826089 0.607683718598 20 L 60 0.2222899 0.700115468880 0.391957393099 H 21 S 61 3.4252509 0.154328967295 21 S 62 0.6239137 0.535328142282 21 S 63 0.1688554 0.444634542185 H 22 S 64 3.4252509 0.154328967295 22 S 65 0.6239137 0.535328142282 22 S 66 0.1688554 0.444634542185 C 23 S 67 71.6168373 0.154328967295 23 S 68 13.0450963 0.535328142282 23 S 69 3.5305122 0.444634542185 24 L 70 2.9412494 -0.099967229187 0.155916274999 24 L 71 0.6834831 0.399512826089 0.607683718598 24 L 72 0.2222899 0.700115468880 0.391957393099 C 25 S 73 71.6168373 0.154328967295 25 S 74 13.0450963 0.535328142282 25 S 75 3.5305122 0.444634542185 26 L 76 2.9412494 -0.099967229187 0.155916274999 26 L 77 0.6834831 0.399512826089 0.607683718598 26 L 78 0.2222899 0.700115468880 0.391957393099 H 27 S 79 3.4252509 0.154328967295 27 S 80 0.6239137 0.535328142282 27 S 81 0.1688554 0.444634542185 H 28 S 82 3.4252509 0.154328967295 28 S 83 0.6239137 0.535328142282 28 S 84 0.1688554 0.444634542185 H 29 S 85 3.4252509 0.154328967295 29 S 86 0.6239137 0.535328142282 29 S 87 0.1688554 0.444634542185 H 30 S 88 3.4252509 0.154328967295 30 S 89 0.6239137 0.535328142282 30 S 90 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =EXCITE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 50000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 50000000 WORDS. TIMLIM= 3000.00 MINUTES, OR 2.1 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 5 IROOT= 1 MULT= 3 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS CN , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 60 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 12.50% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1789 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 92 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 789 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1153 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3921 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4971 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =11985 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14421 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =13728 II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC = 3198 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC =13557 II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 7526 II,JST,KST,LST = 15 1 1 1 NREC = 6 INTLOC = 2506 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC =13588 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC =10838 II,JST,KST,LST = 18 1 1 1 NREC = 8 INTLOC = 5036 II,JST,KST,LST = 19 1 1 1 NREC = 12 INTLOC = 1393 II,JST,KST,LST = 20 1 1 1 NREC = 12 INTLOC =12598 II,JST,KST,LST = 21 1 1 1 NREC = 17 INTLOC =12105 II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 6366 II,JST,KST,LST = 23 1 1 1 NREC = 21 INTLOC = 2033 II,JST,KST,LST = 24 1 1 1 NREC = 21 INTLOC =14726 II,JST,KST,LST = 25 1 1 1 NREC = 28 INTLOC = 6689 II,JST,KST,LST = 26 1 1 1 NREC = 29 INTLOC = 6133 II,JST,KST,LST = 27 1 1 1 NREC = 36 INTLOC =11311 II,JST,KST,LST = 28 1 1 1 NREC = 39 INTLOC = 4316 II,JST,KST,LST = 29 1 1 1 NREC = 41 INTLOC =13582 II,JST,KST,LST = 30 1 1 1 NREC = 44 INTLOC = 3174 SCHWARZ INEQUALITY TEST SKIPPED 44844 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 683632 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.42 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 55.56% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 708542 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4532437429 -379.4532437429 0.186948681 0.659294139 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7713460235 -0.3181022806 0.046313822 0.033930455 3 2 0 -379.7774092281 -0.0060632046 0.014234289 0.009647954 4 3 0 -379.7778719501 -0.0004627220 0.005030812 0.004733051 5 4 0 -379.7779517218 -0.0000797717 0.001210163 0.001009455 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0359982971 -2.2580465754 0.043443080 0.095372950 7 6 0 -382.0435449377 -0.0075466406 0.014283099 0.006141192 8 7 0 -382.0437724291 -0.0002274914 0.006708517 0.003004456 9 8 0 -382.0438540816 -0.0000816524 0.003224975 0.001933782 10 9 0 -382.0438656092 -0.0000115276 0.000367235 0.000272885 11 10 0 -382.0438657299 -0.0000001207 0.000153932 0.000097085 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -382.0426716358 0.0011940941 0.000287135 0.000423161 13 12 0 -382.0426723133 -0.0000006775 0.000192406 0.000079371 14 13 0 -382.0426723248 -0.0000000114 0.000167476 0.000092494 15 14 0 -382.0426723572 -0.0000000325 0.000056907 0.000030112 16 15 0 -382.0426723606 -0.0000000034 0.000008019 0.000005960 17 16 0 -382.0426723608 -0.0000000002 0.000000658 0.000000401 18 17 0 -382.0426723608 0.0000000000 0.000000194 0.000000123 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 44.0 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0426723608 AFTER 18 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.6314785528 TOTAL ELECTRON NUMBER = 69.9994431686 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.0165 -10.0164 -10.0045 -10.0045 -10.0028 A A A A A 1 C 1 S 0.705361 0.693304 -0.025904 0.031004 0.023327 2 C 1 S 0.032482 0.031725 0.003782 -0.004406 -0.008429 3 C 1 X 0.001185 0.000879 -0.003787 0.004468 -0.002891 4 C 1 Y -0.000062 -0.000005 0.000571 -0.000670 0.002222 5 C 1 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C 2 S -0.693321 0.705344 0.030790 0.026163 -0.023299 7 C 2 S -0.031931 0.032280 -0.004474 -0.003701 0.008420 8 C 2 X 0.001169 -0.000899 -0.004490 -0.003761 -0.002892 9 C 2 Y -0.000062 0.000006 0.000676 0.000564 0.002198 10 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 3 S -0.015982 -0.016560 0.005506 -0.010360 0.306737 12 C 3 S -0.008079 -0.007115 0.000374 -0.000551 0.020199 13 C 3 X 0.002683 0.003007 -0.000008 0.000051 0.004253 14 C 3 Y 0.003650 0.003420 -0.000112 0.000214 -0.001129 15 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C 4 S 0.015696 -0.016834 -0.007184 -0.009277 -0.308343 17 C 4 S 0.007955 -0.007253 -0.000462 -0.000479 -0.020297 18 C 4 X 0.002631 -0.003052 -0.000016 -0.000049 0.004271 19 C 4 Y 0.003590 -0.003482 -0.000147 -0.000192 -0.001133 20 C 4 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 C 5 S 0.016276 -0.017180 -0.005913 -0.008083 -0.627064 22 C 5 S 0.007935 -0.007207 -0.000343 -0.000338 -0.031518 23 C 5 X 0.001368 -0.001814 0.000060 0.000016 0.002773 24 C 5 Y -0.004212 0.004204 0.000155 0.000202 0.000430 25 C 5 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C 6 S -0.016568 -0.016896 0.004456 -0.008968 0.629769 27 C 6 S -0.008058 -0.007069 0.000281 -0.000392 0.031656 28 C 6 X 0.001399 0.001791 0.000057 -0.000026 0.002786 29 C 6 Y -0.004284 -0.004131 0.000118 -0.000226 0.000431 30 C 6 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 7 S 0.000338 0.000204 -0.000049 0.000071 -0.003029 32 H 8 S -0.000334 0.000210 0.000061 0.000062 0.003045 33 H 9 S -0.000334 0.000213 -0.000098 -0.000078 0.005906 34 H 10 S 0.000337 0.000208 0.000083 -0.000093 -0.005932 35 C 11 S 0.027425 -0.028320 0.756881 0.637656 -0.006607 36 C 11 S 0.006726 -0.006921 0.033901 0.028545 -0.000480 37 C 11 X -0.003935 0.004046 0.001447 0.001230 -0.000003 38 C 11 Y 0.000885 -0.000908 0.000894 0.000751 -0.000051 39 C 11 Z 0.000000 0.000000 -0.000000 0.000000 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0.348590 -0.037297 -0.011285 -0.345314 60 H 20 S -0.245954 -0.348598 -0.037303 0.011287 0.345318 56 57 58 59 60 0.6660 0.7184 0.7595 0.8199 0.8344 A A A A A 1 C 1 S 0.014678 0.011465 0.022153 0.004732 -0.052720 2 C 1 S -0.084821 -0.072104 -0.161035 -0.031540 0.406771 3 C 1 X 0.407997 0.319489 -0.145345 -0.048678 0.666801 4 C 1 Y -0.110983 0.192959 -0.437818 -0.713192 -0.169238 5 C 1 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C 2 S 0.014679 0.011465 -0.022153 0.004731 0.052720 7 C 2 S -0.084827 -0.072104 0.161033 -0.031528 -0.406769 8 C 2 X -0.407998 -0.319491 -0.145340 0.048658 0.666797 9 C 2 Y 0.110982 -0.192958 -0.437820 0.713194 -0.169216 10 C 2 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 3 S 0.025423 -0.020343 -0.046430 -0.008643 0.055053 12 C 3 S -0.183998 0.150346 0.348094 0.063881 -0.412450 13 C 3 X -0.334768 0.451762 -0.118575 -0.531801 -0.237551 14 C 3 Y 0.251596 0.117939 -0.203669 -0.248961 0.588149 15 C 3 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 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15 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 52 C 16 S 0.026650 -0.056884 -0.075409 -0.045224 -0.010857 53 C 16 S -0.200151 0.443611 0.596966 0.371437 0.097110 54 C 16 X -0.518123 0.273772 0.552572 0.341096 0.017131 55 C 16 Y 0.252311 0.574056 0.431094 0.281012 0.215812 56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 57 H 17 S 0.337837 0.219458 -0.019113 0.035062 -0.127605 58 H 18 S 0.337834 0.219458 0.019112 0.035058 0.127607 59 H 19 S -0.349333 -0.088594 -0.076330 0.043265 0.058786 60 H 20 S -0.349329 -0.088593 0.076330 0.043267 -0.058786 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 48.55 TOTAL CPU TIME = 49.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.4 SECONDS, CPU UTILIZATION IS 99.27% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.5792808349 TWO ELECTRON ENERGY = 578.4106069673 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -382.0426723608 ELECTRON-ELECTRON POTENTIAL ENERGY = 578.4106069673 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.8745557814 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -758.3379473073 TOTAL KINETIC ENERGY = 376.2952749465 VIRIAL RATIO (V/T) = 2.0152736369 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.016766 0.982206 0.000836 0.001217 0.000039 2 0.982352 1.016620 0.001185 0.000869 0.000040 3 -0.000326 -0.000258 0.000060 0.000216 0.192118 4 -0.000315 -0.000268 0.000103 0.000174 0.194136 5 -0.000274 -0.000236 0.000069 0.000131 0.803895 6 -0.000283 -0.000227 0.000039 0.000162 0.810845 7 0.000002 0.000001 0.000000 0.000000 -0.000111 8 0.000002 0.000001 0.000000 0.000000 -0.000112 9 0.000002 0.000001 -0.000000 -0.000000 -0.000516 10 0.000002 0.000001 -0.000000 -0.000000 -0.000520 11 0.001016 0.001096 1.170344 0.830668 0.000092 12 0.001052 0.001059 0.830907 1.170105 0.000092 13 0.000001 0.000001 -0.000780 -0.000553 -0.000000 14 0.000001 0.000001 -0.000554 -0.000779 -0.000000 15 0.000000 0.000000 -0.001297 -0.000921 0.000001 16 0.000000 0.000000 -0.000921 -0.001297 0.000001 17 -0.000000 -0.000000 0.000002 0.000001 0.000000 18 -0.000000 -0.000000 0.000001 0.000002 0.000000 19 0.000000 0.000000 0.000002 0.000002 0.000000 20 0.000000 0.000000 0.000002 0.000002 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000566 -0.000596 0.000131 0.000000 0.000002 2 -0.000568 -0.000596 0.000131 0.000002 0.000000 3 0.239507 0.806696 0.763280 -0.000000 0.000001 4 0.237723 0.808810 0.760931 0.000001 0.000000 5 0.766150 0.193134 0.238454 0.000002 0.000000 6 0.758972 0.193880 0.237936 0.000000 0.000003 7 -0.000135 -0.000543 -0.000536 0.000000 -0.000000 8 -0.000134 -0.000545 -0.000534 -0.000000 -0.000000 9 -0.000489 -0.000141 -0.000186 0.000000 0.000000 10 -0.000485 -0.000142 -0.000186 0.000000 0.000000 11 0.000012 0.000021 0.000289 -0.001981 -0.000238 12 0.000012 0.000021 0.000289 -0.000238 -0.001980 13 0.000000 -0.000000 -0.000001 0.000002 0.000000 14 0.000000 -0.000000 -0.000001 0.000000 0.000002 15 0.000000 -0.000000 0.000001 1.789715 0.215153 16 0.000000 -0.000000 0.000001 0.215154 1.789714 17 0.000000 0.000000 0.000000 -0.001185 -0.000142 18 0.000000 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0.032462 18 0.001728 0.018921 0.037699 0.001567 0.032462 19 0.000880 0.015392 0.039293 0.000504 0.046379 20 0.000880 0.015392 0.039293 0.000504 0.046380 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.200507 0.230707 0.084594 0.126481 0.091425 2 0.200507 0.230707 0.084595 0.126480 0.091425 3 0.136905 0.275292 0.043617 0.172280 0.140346 4 0.136905 0.275293 0.043617 0.172280 0.140346 5 0.161318 0.226943 0.045191 0.238633 0.090656 6 0.161318 0.226944 0.045191 0.238633 0.090657 7 0.003326 0.124766 0.007850 0.041413 0.058601 8 0.003326 0.124767 0.007850 0.041414 0.058601 9 0.057688 0.023660 0.010799 0.116918 0.025544 10 0.057688 0.023660 0.010799 0.116917 0.025544 11 0.170676 0.043043 0.260246 0.078265 0.204991 12 0.170677 0.043043 0.260244 0.078267 0.204991 13 0.032924 0.004477 0.122472 0.043959 0.080398 14 0.032924 0.004477 0.122471 0.043959 0.080399 15 0.145731 0.046112 0.247849 0.109960 0.190016 16 0.145732 0.046112 0.247847 0.109962 0.190016 17 0.049127 0.002523 0.112429 0.033466 0.117307 18 0.049127 0.002523 0.112428 0.033467 0.117307 19 0.041797 0.022477 0.064956 0.038623 0.000716 20 0.041797 0.022477 0.064955 0.038623 0.000716 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.130498 0.113227 0.214249 0.008646 0.041152 2 0.130499 0.113228 0.214248 0.008645 0.041152 3 0.126972 0.220082 0.045420 0.028516 0.353029 4 0.126972 0.220081 0.045419 0.028516 0.353028 5 0.097182 0.182429 0.214994 0.068015 0.255871 6 0.097183 0.182431 0.214995 0.068012 0.255870 7 0.022881 0.161445 0.008578 0.000119 0.175022 8 0.022881 0.161444 0.008578 0.000119 0.175021 9 0.007239 0.152233 0.066215 0.035446 0.130295 10 0.007239 0.152235 0.066216 0.035444 0.130294 11 0.208049 0.062973 0.097951 0.224854 0.015222 12 0.208048 0.062972 0.097952 0.224855 0.015222 13 0.073389 0.003135 0.000293 0.066089 0.000073 14 0.073389 0.003135 0.000293 0.066089 0.000073 15 0.206413 0.073181 0.199759 0.366088 0.020621 16 0.206412 0.073179 0.199759 0.366092 0.020620 17 0.012585 0.012263 0.128171 0.000695 0.008520 18 0.012585 0.012263 0.128171 0.000696 0.008520 19 0.114793 0.019032 0.024369 0.201530 0.000197 20 0.114792 0.019031 0.024368 0.201533 0.000197 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154581 0.029834 0.342677 0.174541 0.235111 2 0.154581 0.029835 0.342675 0.174543 0.235109 3 0.165519 0.102529 0.272924 0.015353 0.235858 4 0.165521 0.102528 0.272924 0.015353 0.235857 5 0.124045 0.069696 0.271835 0.046669 0.163191 6 0.124048 0.069693 0.271836 0.046669 0.163191 7 0.001199 0.062429 0.000000 0.004110 0.031228 8 0.001199 0.062429 0.000000 0.004110 0.031228 9 0.007111 0.000014 0.000000 0.004577 0.179910 10 0.007111 0.000014 0.000000 0.004578 0.179910 11 0.208253 0.148256 0.087327 0.199998 0.091245 12 0.208249 0.148260 0.087327 0.199996 0.091247 13 0.062013 0.101671 0.000000 0.155181 -0.000000 14 0.062011 0.101673 0.000000 0.155181 -0.000000 15 0.205509 0.255065 0.025238 0.162905 0.042110 16 0.205507 0.255067 0.025238 0.162905 0.042110 17 0.009193 0.179666 0.000000 0.124939 0.000509 18 0.009192 0.179667 0.000000 0.124939 0.000509 19 0.062578 0.050839 0.000000 0.111728 0.020838 20 0.062579 0.050838 0.000000 0.111727 0.020838 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.202712 0.316940 0.000782 0.000079 0.332088 2 0.202712 0.316941 0.000782 0.000079 0.332088 3 0.113006 0.045954 0.072970 0.506245 0.103644 4 0.113007 0.045955 0.072971 0.506244 0.103644 5 0.191567 0.047524 0.070832 0.493501 0.117650 6 0.191566 0.047524 0.070832 0.493499 0.117649 7 0.122321 0.000000 0.000000 0.000000 0.000000 8 0.122322 0.000000 0.000000 0.000000 0.000000 9 0.006066 0.000000 0.000000 0.000000 0.000000 10 0.006066 0.000000 0.000000 0.000000 0.000000 11 0.153431 0.381837 0.419834 0.000006 0.107821 12 0.153432 0.381836 0.419834 0.000006 0.107821 13 0.085645 0.000000 0.000000 0.000000 0.000000 14 0.085645 0.000000 0.000000 0.000000 0.000000 15 0.044938 0.207745 0.435581 0.000170 0.338797 16 0.044938 0.207744 0.435582 0.000170 0.338798 17 0.038211 0.000000 0.000000 0.000000 0.000000 18 0.038212 0.000000 0.000000 0.000000 0.000000 19 0.042102 0.000000 0.000000 0.000000 0.000000 20 0.042102 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99056 1.98501 2 C 1 S 1.13042 1.03038 3 C 1 X 0.93585 0.98119 4 C 1 Y 0.95400 1.00658 5 C 1 Z 0.99257 0.99161 6 C 2 S 1.99056 1.98501 7 C 2 S 1.13042 1.03038 8 C 2 X 0.93585 0.98119 9 C 2 Y 0.95400 1.00658 10 C 2 Z 0.99256 0.99161 11 C 3 S 1.99071 1.98555 12 C 3 S 1.14355 1.02818 13 C 3 X 0.96030 1.01344 14 C 3 Y 0.98312 1.01648 15 C 3 Z 1.00174 1.00208 16 C 4 S 1.99071 1.98555 17 C 4 S 1.14355 1.02818 18 C 4 X 0.96030 1.01344 19 C 4 Y 0.98312 1.01648 20 C 4 Z 1.00174 1.00208 21 C 5 S 1.99068 1.98550 22 C 5 S 1.14141 1.02578 23 C 5 X 0.97099 1.01723 24 C 5 Y 0.97589 1.01598 25 C 5 Z 1.00134 1.00176 26 C 6 S 1.99068 1.98550 27 C 6 S 1.14141 1.02578 28 C 6 X 0.97099 1.01723 29 C 6 Y 0.97589 1.01598 30 C 6 Z 1.00134 1.00176 31 H 7 S 0.91966 0.95666 32 H 8 S 0.91966 0.95666 33 H 9 S 0.91799 0.95484 34 H 10 S 0.91799 0.95484 35 C 11 S 1.99084 1.98565 36 C 11 S 1.14952 1.03283 37 C 11 X 0.94274 0.99332 38 C 11 Y 0.99830 1.03128 39 C 11 Z 0.99683 0.99619 40 C 12 S 1.99084 1.98565 41 C 12 S 1.14952 1.03283 42 C 12 X 0.94274 0.99332 43 C 12 Y 0.99830 1.03128 44 C 12 Z 0.99683 0.99619 45 H 13 S 0.92033 0.95735 46 H 14 S 0.92033 0.95735 47 C 15 S 1.99091 1.98599 48 C 15 S 1.16224 1.02925 49 C 15 X 0.99920 1.03689 50 C 15 Y 1.00243 1.03656 51 C 15 Z 1.00753 1.00836 52 C 16 S 1.99091 1.98599 53 C 16 S 1.16224 1.02925 54 C 16 X 0.99920 1.03689 55 C 16 Y 1.00243 1.03656 56 C 16 Z 1.00753 1.00836 57 H 17 S 0.92066 0.95493 58 H 18 S 0.92066 0.95493 59 H 19 S 0.91770 0.95313 60 H 20 S 0.91770 0.95313 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7676576 2 -0.0114174 4.7676611 3 0.4991082 -0.0290867 4.8054858 4 -0.0290865 0.4991081 -0.0131436 4.8054849 5 -0.0289033 0.4983079 0.5155602 -0.0333682 4.8012138 6 0.4983079 -0.0289032 -0.0333680 0.5155601 -0.0124884 7 -0.0265410 0.0015315 0.3927368 0.0000521 -0.0264663 8 0.0015315 -0.0265410 0.0000521 0.3927368 0.0015580 9 0.0015298 -0.0256305 -0.0265919 0.0015593 0.3926151 10 -0.0256305 0.0015298 0.0015593 -0.0265919 0.0000435 11 0.0000187 0.4109712 0.0008656 -0.0302317 -0.0251101 12 0.4109713 0.0000187 -0.0302318 0.0008656 0.0009457 13 -0.0000008 -0.0267780 -0.0000200 -0.0042732 0.0011741 14 -0.0267780 -0.0000008 -0.0042732 -0.0000200 0.0000241 15 0.0000001 -0.0247997 0.0000165 0.0007686 -0.0042549 16 -0.0247997 0.0000001 0.0007686 0.0000165 -0.0000086 17 -0.0000003 -0.0040720 -0.0000155 0.0000172 -0.0005556 18 -0.0040720 -0.0000003 0.0000172 -0.0000155 -0.0000005 19 0.0000000 0.0015020 0.0000002 -0.0000186 0.0000177 20 0.0015020 0.0000000 -0.0000186 0.0000002 0.0000001 6 7 8 9 10 6 4.8012146 7 0.0015580 0.5846784 8 -0.0264663 0.0000025 0.5846784 9 0.0000435 -0.0044285 -0.0000407 0.5824530 10 0.3926150 -0.0000407 -0.0044285 0.0000025 0.5824530 11 0.0009457 -0.0000169 -0.0044812 -0.0035006 -0.0000180 12 -0.0251101 -0.0044812 -0.0000169 -0.0000180 -0.0035006 13 0.0000241 0.0000004 0.0010367 0.0000258 -0.0000019 14 0.0011741 0.0010367 0.0000004 -0.0000019 0.0000258 15 -0.0000086 0.0000001 0.0000395 -0.0006139 0.0000001 16 -0.0042549 0.0000395 0.0000001 0.0000001 -0.0006138 17 -0.0000005 0.0000027 0.0000013 0.0006118 0.0000000 18 -0.0005556 0.0000013 0.0000027 0.0000000 0.0006118 19 0.0000001 -0.0000000 -0.0000032 -0.0000220 -0.0000000 20 0.0000177 -0.0000032 -0.0000000 -0.0000000 -0.0000220 11 12 13 14 15 11 4.7882855 12 0.0000001 4.7882860 13 0.3906498 -0.0000000 0.5915259 14 -0.0000000 0.3906498 0.0000000 0.5915259 15 0.5997832 -0.0000000 -0.0293749 0.0000000 4.8388641 16 -0.0000000 0.5997832 0.0000000 -0.0293749 -0.0000000 17 -0.0247680 -0.0000000 0.0023422 -0.0000000 0.3897169 18 -0.0000000 -0.0247680 -0.0000000 0.0023422 0.0000000 19 -0.0251693 -0.0000000 -0.0060002 -0.0000000 0.3921776 20 -0.0000000 -0.0251693 -0.0000000 -0.0060002 0.0000000 16 17 18 19 20 16 4.8388641 17 0.0000000 0.5819521 18 0.3897169 -0.0000000 0.5819522 19 0.0000000 -0.0245759 0.0000000 0.5797867 20 0.3921776 0.0000000 -0.0245759 -0.0000000 0.5797868 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.003398 -0.003398 5.994757 0.005243 2 C 6.003400 -0.003400 5.994759 0.005241 3 C 6.079421 -0.079421 6.045732 -0.045732 4 C 6.079420 -0.079420 6.045731 -0.045731 5 C 6.080304 -0.080304 6.046260 -0.046260 6 C 6.080305 -0.080305 6.046261 -0.046261 7 H 0.919662 0.080338 0.956659 0.043341 8 H 0.919662 0.080338 0.956659 0.043341 9 H 0.917993 0.082007 0.954839 0.045161 10 H 0.917993 0.082007 0.954839 0.045161 11 C 6.078224 -0.078224 6.039276 -0.039276 12 C 6.078225 -0.078225 6.039277 -0.039277 13 H 0.920330 0.079670 0.957355 0.042645 14 H 0.920330 0.079670 0.957355 0.042645 15 C 6.162315 -0.162315 6.097057 -0.097057 16 C 6.162315 -0.162315 6.097057 -0.097057 17 H 0.920656 0.079344 0.954931 0.045069 18 H 0.920656 0.079344 0.954931 0.045069 19 H 0.917695 0.082305 0.953132 0.046868 20 H 0.917695 0.082305 0.953132 0.046868 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.099 1 3 1.396 1.374 1 6 1.395 1.376 1 12 1.496 1.056 2 4 1.396 1.374 2 5 1.395 1.376 2 11 1.496 1.056 3 4 2.755 0.101 3 5 1.382 1.464 3 7 1.083 0.962 4 6 1.382 1.464 4 8 1.083 0.962 5 6 2.767 0.105 5 9 1.081 0.960 6 10 1.081 0.960 11 13 1.084 0.959 11 15 1.314 1.919 12 14 1.084 0.959 12 16 1.314 1.919 15 17 1.080 0.966 15 19 1.081 0.969 16 18 1.080 0.966 16 20 1.081 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.979 0.000 2 C 3.979 3.979 0.000 3 C 3.975 3.975 0.000 4 C 3.975 3.975 0.000 5 C 3.976 3.976 0.000 6 C 3.976 3.976 0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.993 0.993 0.000 10 H 0.993 0.993 0.000 11 C 3.973 3.973 0.000 12 C 3.973 3.973 0.000 13 H 0.994 0.994 -0.000 14 H 0.994 0.994 -0.000 15 C 3.970 3.970 0.000 16 C 3.970 3.970 0.000 17 H 0.994 0.994 -0.000 18 H 0.994 0.994 -0.000 19 H 0.993 0.993 0.000 20 H 0.993 0.993 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000003 -0.000002 0.000000 0.000003 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 49.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.4 SECONDS, CPU UTILIZATION IS 99.27% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = T NONEQ = T NSTATE = 5 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 87056 NRAD = 48 NLEB = 110 COMPUTING GAS PHASE SPECTRUM FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 1115185 MEM2 = 12720 MEMGRID= 849454 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 1977360 WORDS. INITIAL VECTORS / MXVEC 5 / 250 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.815409 EV STATE NUMBER 2 ENERGY = 5.021519 EV STATE NUMBER 3 ENERGY = 5.063442 EV STATE NUMBER 4 ENERGY = 5.604861 EV STATE NUMBER 5 ENERGY = 6.638401 EV MAX ERROR = 1.073E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 15 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 3.075453 EV STATE NUMBER 2 ENERGY = 4.246640 EV STATE NUMBER 3 ENERGY = 4.940216 EV STATE NUMBER 4 ENERGY = 5.552030 EV STATE NUMBER 5 ENERGY = 6.090276 EV MAX ERROR = 1.407E-02 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 16 TO 25 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 3.028158 EV STATE NUMBER 2 ENERGY = 4.228779 EV STATE NUMBER 3 ENERGY = 4.872089 EV STATE NUMBER 4 ENERGY = 4.959096 EV STATE NUMBER 5 ENERGY = 5.559001 EV MAX ERROR = 4.650E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 26 TO 35 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 3.027306 EV STATE NUMBER 2 ENERGY = 4.227738 EV STATE NUMBER 3 ENERGY = 4.861169 EV STATE NUMBER 4 ENERGY = 4.956464 EV STATE NUMBER 5 ENERGY = 5.558911 EV MAX ERROR = 8.242E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 36 TO 45 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 3.027297 EV STATE NUMBER 2 ENERGY = 4.227716 EV STATE NUMBER 3 ENERGY = 4.861051 EV STATE NUMBER 4 ENERGY = 4.956438 EV STATE NUMBER 5 ENERGY = 5.558909 EV MAX ERROR = 1.396E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 46 TO 49 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.027297 EV STATE NUMBER 2 ENERGY = 4.227714 EV STATE NUMBER 3 ENERGY = 4.861049 EV STATE NUMBER 4 ENERGY = 4.956438 EV STATE NUMBER 5 ENERGY = 5.558909 EV MAX ERROR = 3.073E-09 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 49 / 250 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 875 NUMBER OF ATOMIC ORBITALS = 60 NUMBER OF ELECTRONS = 70.0012222 ------------------- TRIPLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.027297 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.925 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 35 36 -0.929190 -0.176167 34 37 -0.279823 -0.109414 33 38 -0.292072 -0.113012 32 39 -0.166435 -0.086045 28 40 -0.099180 -0.059251 STATE # 2 ENERGY = 4.227714 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.786 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 28 36 -0.045231 -0.015678 33 36 0.715060 0.111909 32 38 0.280474 0.089063 35 38 0.609736 0.108514 28 39 -0.070243 -0.030767 33 39 0.255834 0.087493 32 40 -0.066797 -0.031155 35 40 -0.039123 -0.016118 STATE # 3 ENERGY = 4.861049 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.865 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 0.335689 0.065536 34 36 0.371055 0.021640 35 36 0.150701 -0.012282 34 37 -0.755940 -0.114252 35 37 0.167664 0.010900 28 38 -0.122929 -0.039078 33 38 0.222165 0.043911 32 39 0.045697 0.012051 34 39 -0.051335 -0.009267 35 39 0.256349 0.062875 28 40 -0.088952 -0.037651 33 40 -0.101425 -0.036935 STATE # 4 ENERGY = 4.956438 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.598 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 -0.142669 -0.026737 34 36 0.750354 0.034870 35 36 -0.061274 0.007868 32 37 -0.104128 -0.014744 34 37 0.346066 0.049536 35 37 0.502624 0.031006 28 38 0.050614 0.016304 33 38 -0.088930 -0.015624 34 39 -0.104570 -0.016620 35 39 -0.107506 -0.025507 28 40 0.040103 0.016529 33 40 0.041282 0.015173 STATE # 5 ENERGY = 5.558909 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.532 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 -0.037536 -0.004128 34 36 0.534880 0.008751 32 37 0.106491 0.014534 34 37 0.044146 0.004336 35 37 -0.834912 -0.025087 34 39 -0.034827 -0.006500 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR HARTREE EV X Y Z STRENGTH 0 A -382.0426723608 0.000 1 A -381.9314212240 3.027 0.0000 0.0000 0.0000 0.000 2 A -381.8873067313 4.228 0.0000 0.0000 0.0000 0.000 3 A -381.8640320715 4.861 0.0000 0.0000 0.0000 0.000 4 A -381.8605266028 4.956 0.0000 0.0000 0.0000 0.000 5 A -381.8383862125 5.559 0.0000 0.0000 0.0000 0.000 SELECTING EXCITED STATE IROOT= 1 AT E= -381.9314212240 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 104.20 TOTAL CPU TIME = 153.2 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 153.6 SECONDS, CPU UTILIZATION IS 99.75% 1977507 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Nov 30 09:57:34 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 153.129 + 0.100 = 153.229 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 1427 Nov 30 09:55 /home/kml/dvb_td_trplet.F05 -rw-r--r-- 1 kml kml 8280736 Nov 30 09:55 /home/kml/dvb_td_trplet.F08 -rw-r--r-- 1 kml kml 1145200 Nov 30 09:57 /home/kml/dvb_td_trplet.F10 -rw-r--r-- 1 kml kml 3482280 Nov 30 09:55 /home/kml/dvb_td_trplet.F22 Fri Nov 30 09:57:37 CET 2012 0.0u 0.0s 2:36.65 0.0% 0+0k 0+16io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_td.out0000664000175000017500000075376112106006164020555 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Fri Nov 30 19:48:44 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 251086132 55406348 82% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml Copying input file dvb_td.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x dvb_td ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Fri Nov 30 19:48:44 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=PRINAXIS SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE $END INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=50 $END INPUT CARD> $BASIS GBASIS=N21 ngauss=3 NDFUNC=1 $END INPUT CARD> $TDDFT NSTATE=10 $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END INPUT CARD> 50000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=COMMON NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.330 IYY= 721.564 IZZ= 826.894 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.6326754828 -0.4281718636 0.0000000000 C 6.0 -2.6326754828 0.4281718636 0.0000000000 C 6.0 0.9206034836 -2.4352305938 0.0000000000 C 6.0 -0.9206034836 2.4352305938 0.0000000000 C 6.0 -1.6579442427 -2.0217776949 0.0000000000 C 6.0 1.6579442427 2.0217776949 0.0000000000 H 1.0 1.6308111945 -4.3539080202 0.0000000000 H 1.0 -1.6308111945 4.3539080202 0.0000000000 H 1.0 -2.9217169051 -3.6274386342 0.0000000000 H 1.0 2.9217169051 3.6274386342 0.0000000000 C 6.0 -5.4049652465 0.9835319540 0.0000000000 C 6.0 5.4049652465 -0.9835319540 0.0000000000 H 1.0 -5.8603962828 2.9816297594 0.0000000000 H 1.0 5.8603962828 -2.9816297594 0.0000000000 C 6.0 -7.2544141054 -0.6722013017 0.0000000000 C 6.0 7.2544141054 0.6722013017 0.0000000000 H 1.0 -6.9432907143 -2.6899450727 0.0000000000 H 1.0 6.9432907143 2.6899450727 0.0000000000 H 1.0 -9.2097254111 -0.0798955904 0.0000000000 H 1.0 9.2097254111 0.0798955904 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2.4220482 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 1.3952984 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 1.3819382 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 2.3906044 * 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 0.0000000 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 2.7672204 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 2.1334931 * 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 3.3738984 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 1.0812929 * 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 3.8483573 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 2.5418170 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 3.7776972 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 3.4577062 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 4.0108270 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 3.0464175 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 4.9269685 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 2.8191460 * 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 5.1897580 19 H 6.2694386 3.4907942 5.5037275 4.5838909 4.1262358 20 H 3.4907942 6.2694386 4.5838909 5.5037275 5.8574752 6 C 7 H 8 H 9 H 10 H 1 C 1.3952984 * 2.1439932 * 3.3902717 3.3919635 2.1515804 * 2 C 2.4220482 * 3.3902717 2.1439932 * 2.1515804 * 3.3919635 3 C 2.3906044 * 1.0826452 * 3.8379807 2.1288970 * 3.3784730 4 C 1.3819382 * 3.8379807 1.0826452 * 3.3784730 2.1288970 * 5 C 2.7672204 * 2.1334931 * 3.3738984 1.0812929 * 3.8483573 6 C 0.0000000 3.3738984 2.1334931 * 3.8483573 1.0812929 * 7 H 3.3738984 0.0000000 4.9206155 2.4395743 * 4.2784343 8 H 2.1334931 * 4.9206155 0.0000000 4.2784343 2.4395743 * 9 H 3.8483573 2.4395743 * 4.2784343 0.0000000 4.9295627 10 H 1.0812929 * 4.2784343 2.4395743 * 4.9295627 0.0000000 11 C 3.7776972 4.6732798 2.6776407 * 2.7713721 * 4.6230797 12 C 2.5418170 * 2.6776407 * 4.6732798 4.6230797 2.7713721 * 13 H 4.0108270 5.5482488 2.3530566 * 3.8275146 4.6598431 14 H 3.4577062 2.3530566 * 5.5482488 4.6598431 3.8275146 15 C 4.9269685 5.0895241 3.9912274 2.7753161 * 5.8459249 16 C 3.0464175 3.9912274 5.0895241 5.8459249 2.7753161 * 17 H 5.1897580 4.6218717 4.6687202 2.1851849 * 6.1990063 18 H 2.8191460 * 4.6687202 4.6218717 6.1990063 2.1851849 * 19 H 5.8574752 6.1663210 4.6464823 3.8205026 6.7127593 20 H 4.1262358 4.6464823 6.1663210 6.7127593 3.8205026 11 C 12 C 13 H 14 H 15 C 1 C 4.3184422 1.4961793 * 4.8430276 2.1778925 * 5.2336163 2 C 1.4961793 * 4.3184422 2.1778925 * 4.8430276 2.5140815 * 3 C 3.8049558 2.4942684 * 4.5927078 2.6299686 * 4.4254909 4 C 2.4942684 * 3.8049558 2.6299686 * 4.5927078 3.7333554 5 C 2.5418170 * 3.7776972 3.4577062 4.0108270 3.0464175 6 C 3.7776972 2.5418170 * 4.0108270 3.4577062 4.9269685 7 H 4.6732798 2.6776407 * 5.5482488 2.3530566 * 5.0895241 8 H 2.6776407 * 4.6732798 2.3530566 * 5.5482488 3.9912274 9 H 2.7713721 * 4.6230797 3.8275146 4.6598431 2.7753161 * 10 H 4.6230797 2.7713721 * 4.6598431 3.8275146 5.8459249 11 C 0.0000000 5.8143057 1.0844664 * 6.3198670 1.3135874 * 12 C 5.8143057 0.0000000 6.3198670 1.0844664 * 6.7010811 13 H 1.0844664 * 6.3198670 0.0000000 6.9589815 2.0694665 * 14 H 6.3198670 1.0844664 * 6.9589815 0.0000000 7.0468393 15 C 1.3135874 * 6.7010811 2.0694665 * 7.0468393 0.0000000 16 C 6.7010811 1.3135874 * 7.0468393 2.0694665 * 7.7106321 17 H 2.1074864 * 6.5965138 3.0554853 6.7771778 1.0803627 * 18 H 6.5965138 2.1074864 * 6.7771778 3.0554853 7.7208910 19 H 2.0905568 * 7.7485309 2.4012605 * 8.1212526 1.0811375 * 20 H 7.7485309 2.0905568 * 8.1212526 2.4012605 * 8.7215337 16 C 17 H 18 H 19 H 20 H 1 C 2.5140815 * 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 5.2336163 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 3.7333554 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.4254909 4.1848583 4.1635763 4.5838909 5.5037275 5 C 4.9269685 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 3.0464175 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 3.9912274 4.6218717 4.6687202 6.1663210 4.6464823 8 H 5.0895241 4.6687202 4.6218717 4.6464823 6.1663210 9 H 5.8459249 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 2.7753161 * 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 6.7010811 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 1.3135874 * 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 7.0468393 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 2.0694665 * 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 7.7106321 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 0.0000000 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 7.7208910 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 1.0803627 * 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 8.7215337 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 1.0811375 * 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 4 S 1 172.2560000 0.061766907377 4 S 2 25.9109000 0.358794042852 4 S 3 5.5333500 0.700713083689 5 L 4 3.6649800 -0.395895162119 0.236459946619 5 L 5 0.7705450 1.215834355681 0.860618805716 6 L 6 0.1958570 1.000000000000 1.000000000000 C 10 S 7 172.2560000 0.061766907377 10 S 8 25.9109000 0.358794042852 10 S 9 5.5333500 0.700713083689 11 L 10 3.6649800 -0.395895162119 0.236459946619 11 L 11 0.7705450 1.215834355681 0.860618805716 12 L 12 0.1958570 1.000000000000 1.000000000000 C 16 S 13 172.2560000 0.061766907377 16 S 14 25.9109000 0.358794042852 16 S 15 5.5333500 0.700713083689 17 L 16 3.6649800 -0.395895162119 0.236459946619 17 L 17 0.7705450 1.215834355681 0.860618805716 18 L 18 0.1958570 1.000000000000 1.000000000000 H 21 S 19 5.4471780 0.156284978695 21 S 20 0.8245472 0.904690876670 22 S 21 0.1831916 1.000000000000 H 25 S 22 5.4471780 0.156284978695 25 S 23 0.8245472 0.904690876670 26 S 24 0.1831916 1.000000000000 C 30 S 25 172.2560000 0.061766907377 30 S 26 25.9109000 0.358794042852 30 S 27 5.5333500 0.700713083689 31 L 28 3.6649800 -0.395895162119 0.236459946619 31 L 29 0.7705450 1.215834355681 0.860618805716 32 L 30 0.1958570 1.000000000000 1.000000000000 H 35 S 31 5.4471780 0.156284978695 35 S 32 0.8245472 0.904690876670 36 S 33 0.1831916 1.000000000000 C 40 S 34 172.2560000 0.061766907377 40 S 35 25.9109000 0.358794042852 40 S 36 5.5333500 0.700713083689 41 L 37 3.6649800 -0.395895162119 0.236459946619 41 L 38 0.7705450 1.215834355681 0.860618805716 42 L 39 0.1958570 1.000000000000 1.000000000000 H 45 S 40 5.4471780 0.156284978695 45 S 41 0.8245472 0.904690876670 46 S 42 0.1831916 1.000000000000 H 49 S 43 5.4471780 0.156284978695 49 S 44 0.8245472 0.904690876670 50 S 45 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 50 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =EXCITE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 50000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 50000000 WORDS. TIMLIM= 3000.00 MINUTES, OR 2.1 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 10 IROOT= 1 MULT= 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 45 AU = 10 BU = 45 BG = 10 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 116680 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=AG 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90631 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5711 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 325 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3663 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3663 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3663 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3663 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 5373 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 5715 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC =12845 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =12845 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =12845 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =12845 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC =10135 II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =14047 II,JST,KST,LST = 19 1 1 1 NREC = 20 INTLOC = 1918 II,JST,KST,LST = 20 1 1 1 NREC = 20 INTLOC = 1918 II,JST,KST,LST = 21 1 1 1 NREC = 20 INTLOC = 1918 II,JST,KST,LST = 22 1 1 1 NREC = 22 INTLOC =10548 II,JST,KST,LST = 23 1 1 1 NREC = 26 INTLOC = 4854 II,JST,KST,LST = 24 1 1 1 NREC = 26 INTLOC = 4854 II,JST,KST,LST = 25 1 1 1 NREC = 26 INTLOC = 4854 II,JST,KST,LST = 26 1 1 1 NREC = 29 INTLOC = 7931 II,JST,KST,LST = 27 1 1 1 NREC = 34 INTLOC = 231 II,JST,KST,LST = 28 1 1 1 NREC = 34 INTLOC = 231 II,JST,KST,LST = 29 1 1 1 NREC = 34 INTLOC = 231 II,JST,KST,LST = 30 1 1 1 NREC = 34 INTLOC = 231 II,JST,KST,LST = 31 1 1 1 NREC = 36 INTLOC = 8998 II,JST,KST,LST = 32 1 1 1 NREC = 51 INTLOC = 7121 II,JST,KST,LST = 33 1 1 1 NREC = 78 INTLOC = 7030 II,JST,KST,LST = 34 1 1 1 NREC = 78 INTLOC = 7030 II,JST,KST,LST = 35 1 1 1 NREC = 78 INTLOC = 7030 II,JST,KST,LST = 36 1 1 1 NREC = 83 INTLOC =12864 II,JST,KST,LST = 37 1 1 1 NREC = 92 INTLOC =13330 II,JST,KST,LST = 38 1 1 1 NREC = 92 INTLOC =13330 II,JST,KST,LST = 39 1 1 1 NREC = 92 INTLOC =13330 II,JST,KST,LST = 40 1 1 1 NREC = 92 INTLOC =13330 II,JST,KST,LST = 41 1 1 1 NREC = 96 INTLOC = 8031 II,JST,KST,LST = 42 1 1 1 NREC = 118 INTLOC =13576 II,JST,KST,LST = 43 1 1 1 NREC = 161 INTLOC = 851 II,JST,KST,LST = 44 1 1 1 NREC = 161 INTLOC = 851 II,JST,KST,LST = 45 1 1 1 NREC = 161 INTLOC = 851 II,JST,KST,LST = 46 1 1 1 NREC = 169 INTLOC = 4597 II,JST,KST,LST = 47 1 1 1 NREC = 183 INTLOC = 3582 II,JST,KST,LST = 48 1 1 1 NREC = 183 INTLOC = 3582 II,JST,KST,LST = 49 1 1 1 NREC = 183 INTLOC = 3582 II,JST,KST,LST = 50 1 1 1 NREC = 189 INTLOC =13885 SCHWARZ INEQUALITY TEST SKIPPED 215908 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3019414 202 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.51 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.36% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 773717 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1831915800 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 172.2560000000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -381.6221382717 -381.6221382717 0.289165514 0.607072946 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -382.2980146871 -0.6758764155 0.078420937 0.088604211 3 2 0 -382.3218295512 -0.0238148641 0.034266586 0.014085209 4 3 0 -382.3241211197 -0.0022915685 0.009705772 0.007979060 5 4 0 -382.3245001300 -0.0003790104 0.002443599 0.001808362 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -384.6314683412 -2.3069682112 0.112764680 0.095618083 7 6 0 -384.6620436926 -0.0305753514 0.028334018 0.026378192 8 7 0 -384.6653159483 -0.0032722558 0.016535298 0.017758337 9 8 0 -384.6676876845 -0.0023717361 0.003769553 0.005345183 10 9 0 -384.6678094407 -0.0001217562 0.000700910 0.000852061 11 10 0 -384.6678126108 -0.0000031701 0.000220488 0.000170381 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -384.6649061402 0.0029064705 0.001524034 0.001935615 13 12 0 -384.6649218188 -0.0000156785 0.000432672 0.000174105 14 13 0 -384.6649217360 0.0000000828 0.000321137 0.000233764 15 14 0 -384.6649220970 -0.0000003610 0.000050754 0.000067557 16 15 0 -384.6649221113 -0.0000000143 0.000019903 0.000026904 17 16 0 -384.6649221142 -0.0000000029 0.000003359 0.000002044 18 17 0 -384.6649221142 -0.0000000000 0.000002073 0.000001319 19 18 0 -384.6649221142 -0.0000000000 0.000000134 0.000000123 20 19 0 -384.6649221142 -0.0000000000 0.000000041 0.000000035 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 45.1 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -384.6649221142 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5199474282 TOTAL ELECTRON NUMBER = 69.9993067284 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.1362 -10.1361 -10.1274 -10.1274 -10.1251 BU AG BU AG AG 1 C 1 S -0.694616 0.694121 -0.036855 0.037050 0.011843 2 C 1 S 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0.007534 -0.007164 0.002696 -0.006382 0.065049 21 C 3 X 0.001241 -0.000308 0.000450 -0.000142 -0.000972 22 C 3 Y 0.001172 -0.001306 -0.000176 -0.000269 0.001336 23 C 3 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 24 C 3 S -0.037138 0.020701 -0.008217 0.011670 -0.070826 25 C 3 X -0.004094 0.005596 -0.001566 0.002509 0.006243 26 C 3 Y -0.021878 0.007758 -0.001876 0.006692 -0.017883 27 C 3 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 28 C 4 S -0.036729 -0.038658 -0.021093 -0.046716 0.565238 29 C 4 S -0.007534 -0.007164 -0.002696 -0.006382 0.065049 30 C 4 X 0.001241 0.000308 0.000450 0.000142 0.000972 31 C 4 Y 0.001172 0.001306 -0.000176 0.000269 -0.001336 32 C 4 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 33 C 4 S 0.037138 0.020701 0.008217 0.011670 -0.070826 34 C 4 X -0.004094 -0.005596 -0.001566 -0.002509 -0.006243 35 C 4 Y -0.021878 -0.007758 -0.001876 -0.006692 0.017883 36 C 4 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 37 C 5 S -0.034876 -0.035721 -0.019430 -0.022198 -0.407634 38 C 5 S -0.007377 -0.006726 -0.002263 -0.002737 -0.048797 39 C 5 X 0.000822 -0.000065 0.000710 0.000335 -0.001570 40 C 5 Y -0.001520 -0.001380 -0.000387 -0.000343 -0.001156 41 C 5 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 42 C 5 S 0.037636 0.019719 0.000029 -0.002795 0.061614 43 C 5 X 0.002856 -0.004080 0.001833 0.003099 0.012404 44 C 5 Y 0.022598 0.010149 -0.000025 -0.001683 0.013979 45 C 5 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 46 C 6 S 0.034876 -0.035721 0.019430 -0.022198 -0.407634 47 C 6 S 0.007377 -0.006726 0.002263 -0.002737 -0.048797 48 C 6 X 0.000822 0.000065 0.000710 -0.000335 0.001570 49 C 6 Y -0.001520 0.001380 -0.000387 0.000343 0.001156 50 C 6 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 51 C 6 S -0.037636 0.019719 -0.000029 -0.002795 0.061614 52 C 6 X 0.002856 0.004080 0.001833 -0.003099 -0.012404 53 C 6 Y 0.022598 -0.010149 -0.000025 0.001683 -0.013979 54 C 6 Z -0.000000 0.000000 -0.000000 0.000000 0.000000 55 H 7 S -0.000205 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END OF RHF CALCULATION ...... STEP CPU TIME = 47.63 TOTAL CPU TIME = 48.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.6 SECONDS, CPU UTILIZATION IS 99.16% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1412.9865256535 TWO ELECTRON ENERGY = 576.1956020326 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = -384.6649221142 ELECTRON-ELECTRON POTENTIAL ENERGY = 576.1956020326 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1794.7122982397 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -766.3906947003 TOTAL KINETIC ENERGY = 381.7257725861 VIRIAL RATIO (V/T) = 2.0076996361 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- 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18 0.030802 0.001176 0.088540 0.024133 0.115531 19 0.028846 0.014740 0.055407 0.032146 0.000691 20 0.028846 0.014740 0.055407 0.032146 0.000691 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.173167 0.188329 0.136876 0.008049 0.048883 2 0.173167 0.188329 0.136876 0.008049 0.048883 3 0.165024 0.127202 0.140158 0.024103 0.359040 4 0.165024 0.127202 0.140158 0.024103 0.359040 5 0.130313 0.127722 0.270768 0.059240 0.242946 6 0.130313 0.127722 0.270768 0.059240 0.242946 7 0.011732 0.053441 0.113124 0.000504 0.170736 8 0.011732 0.053441 0.113124 0.000504 0.170736 9 0.002448 0.011474 0.201823 0.029433 0.120008 10 0.002448 0.011474 0.201823 0.029433 0.120008 11 0.190709 0.171113 0.010449 0.242700 0.022277 12 0.190709 0.171113 0.010449 0.242700 0.022277 13 0.058214 0.011063 0.001191 0.081178 0.000368 14 0.058214 0.011063 0.001191 0.081178 0.000368 15 0.175042 0.207656 0.066877 0.362616 0.027422 16 0.175042 0.207656 0.066877 0.362616 0.027422 17 0.003223 0.101533 0.031839 0.000490 0.007732 18 0.003223 0.101533 0.031839 0.000490 0.007732 19 0.090128 0.000467 0.026895 0.191686 0.000588 20 0.090128 0.000467 0.026895 0.191686 0.000588 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.123478 0.037109 0.345027 0.140065 0.216382 2 0.123478 0.037109 0.345027 0.140065 0.216382 3 0.139025 0.138808 0.273798 0.011534 0.208382 4 0.139025 0.138808 0.273798 0.011534 0.208382 5 0.122127 0.092465 0.271668 0.038262 0.172332 6 0.122127 0.092465 0.271668 0.038262 0.172332 7 0.004864 0.071227 0.000000 0.002895 0.016667 8 0.004864 0.071227 0.000000 0.002895 0.016667 9 0.012502 0.000656 0.000000 0.003297 0.168152 10 0.012502 0.000656 0.000000 0.003297 0.168152 11 0.210812 0.142575 0.085014 0.187901 0.109210 12 0.210812 0.142575 0.085014 0.187901 0.109210 13 0.065457 0.068699 0.000000 0.152264 0.006225 14 0.065457 0.068699 0.000000 0.152264 0.006225 15 0.227752 0.252210 0.024493 0.207966 0.054318 16 0.227752 0.252210 0.024493 0.207966 0.054318 17 0.007701 0.156759 0.000000 0.139578 0.009443 18 0.007701 0.156759 0.000000 0.139578 0.009443 19 0.086282 0.039493 0.000000 0.116237 0.038889 20 0.086282 0.039493 0.000000 0.116237 0.038889 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.189881 0.318490 0.000408 0.000388 0.320766 2 0.189881 0.318490 0.000408 0.000388 0.320766 3 0.117020 0.048640 0.075966 0.515688 0.091158 4 0.117020 0.048640 0.075966 0.515688 0.091158 5 0.169606 0.052397 0.068476 0.482887 0.124290 6 0.169606 0.052397 0.068476 0.482887 0.124290 7 0.131176 0.000000 0.000000 0.000000 0.000000 8 0.131176 0.000000 0.000000 0.000000 0.000000 9 0.022266 0.000000 0.000000 0.000000 0.000000 10 0.022266 0.000000 0.000000 0.000000 0.000000 11 0.116966 0.381694 0.421451 0.000035 0.104960 12 0.116966 0.381694 0.421451 0.000035 0.104960 13 0.096524 0.000000 0.000000 0.000000 0.000000 14 0.096524 0.000000 0.000000 0.000000 0.000000 15 0.066854 0.198779 0.433699 0.001002 0.358826 16 0.066854 0.198779 0.433699 0.001002 0.358826 17 0.049261 0.000000 0.000000 0.000000 0.000000 18 0.049261 0.000000 0.000000 0.000000 0.000000 19 0.040445 0.000000 0.000000 0.000000 0.000000 20 0.040445 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98664 1.97406 2 C 1 S 0.40539 0.41451 3 C 1 X 0.60354 0.57322 4 C 1 Y 0.63624 0.60537 5 C 1 Z 0.44833 0.42314 6 C 1 S 0.84438 0.50859 7 C 1 X 0.29324 0.48457 8 C 1 Y 0.25498 0.48424 9 C 1 Z 0.53675 0.55963 10 C 2 S 1.98664 1.97406 11 C 2 S 0.40539 0.41451 12 C 2 X 0.60354 0.57322 13 C 2 Y 0.63624 0.60537 14 C 2 Z 0.44833 0.42314 15 C 2 S 0.84438 0.50859 16 C 2 X 0.29324 0.48457 17 C 2 Y 0.25498 0.48424 18 C 2 Z 0.53675 0.55963 19 C 3 S 1.98656 1.97466 20 C 3 S 0.40610 0.42123 21 C 3 X 0.63590 0.60493 22 C 3 Y 0.60626 0.56702 23 C 3 Z 0.44623 0.42695 24 C 3 S 0.90202 0.52664 25 C 3 X 0.25229 0.47362 26 C 3 Y 0.38799 0.51496 27 C 3 Z 0.55902 0.57811 28 C 4 S 1.98656 1.97466 29 C 4 S 0.40610 0.42123 30 C 4 X 0.63590 0.60493 31 C 4 Y 0.60626 0.56702 32 C 4 Z 0.44623 0.42695 33 C 4 S 0.90202 0.52664 34 C 4 X 0.25229 0.47362 35 C 4 Y 0.38799 0.51496 36 C 4 Z 0.55902 0.57811 37 C 5 S 1.98663 1.97459 38 C 5 S 0.40496 0.41946 39 C 5 X 0.62703 0.59237 40 C 5 Y 0.61620 0.58051 41 C 5 Z 0.44854 0.42889 42 C 5 S 0.91415 0.52584 43 C 5 X 0.29700 0.49008 44 C 5 Y 0.34767 0.50122 45 C 5 Z 0.55117 0.57334 46 C 6 S 1.98663 1.97459 47 C 6 S 0.40496 0.41946 48 C 6 X 0.62703 0.59237 49 C 6 Y 0.61620 0.58051 50 C 6 Z 0.44854 0.42889 51 C 6 S 0.91415 0.52584 52 C 6 X 0.29700 0.49008 53 C 6 Y 0.34767 0.50122 54 C 6 Z 0.55117 0.57334 55 H 7 S 0.48078 0.47300 56 H 7 S 0.33608 0.43160 57 H 8 S 0.48078 0.47300 58 H 8 S 0.33608 0.43160 59 H 9 S 0.48212 0.47302 60 H 9 S 0.33287 0.43059 61 H 10 S 0.48212 0.47302 62 H 10 S 0.33287 0.43059 63 C 11 S 1.98607 1.97495 64 C 11 S 0.40696 0.42241 65 C 11 X 0.61212 0.57899 66 C 11 Y 0.61616 0.57333 67 C 11 Z 0.44498 0.42295 68 C 11 S 0.89798 0.53741 69 C 11 X 0.25121 0.47971 70 C 11 Y 0.40573 0.52707 71 C 11 Z 0.54818 0.56627 72 C 12 S 1.98607 1.97495 73 C 12 S 0.40696 0.42241 74 C 12 X 0.61212 0.57899 75 C 12 Y 0.61616 0.57333 76 C 12 Z 0.44498 0.42295 77 C 12 S 0.89798 0.53741 78 C 12 X 0.25121 0.47971 79 C 12 Y 0.40573 0.52707 80 C 12 Z 0.54818 0.56627 81 H 13 S 0.48134 0.47541 82 H 13 S 0.33414 0.43172 83 H 14 S 0.48134 0.47541 84 H 14 S 0.33414 0.43172 85 C 15 S 1.98522 1.97541 86 C 15 S 0.40467 0.42586 87 C 15 X 0.61750 0.57513 88 C 15 Y 0.60979 0.56739 89 C 15 Z 0.44679 0.43313 90 C 15 S 0.95272 0.56702 91 C 15 X 0.37994 0.52391 92 C 15 Y 0.40701 0.53332 93 C 15 Z 0.57001 0.58758 94 C 16 S 1.98522 1.97541 95 C 16 S 0.40467 0.42586 96 C 16 X 0.61750 0.57513 97 C 16 Y 0.60979 0.56739 98 C 16 Z 0.44679 0.43313 99 C 16 S 0.95272 0.56702 100 C 16 X 0.37994 0.52391 101 C 16 Y 0.40701 0.53332 102 C 16 Z 0.57001 0.58758 103 H 17 S 0.47946 0.46858 104 H 17 S 0.33527 0.44018 105 H 18 S 0.47946 0.46858 106 H 18 S 0.33527 0.44018 107 H 19 S 0.47790 0.46746 108 H 19 S 0.33182 0.43482 109 H 20 S 0.47790 0.46746 110 H 20 S 0.33182 0.43482 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1337372 2 -0.0189127 5.1337372 3 0.4432663 -0.0817529 5.1679076 4 -0.0817529 0.4432663 -0.0262327 5.1679076 5 -0.0826090 0.4586368 0.4669354 -0.0844176 5.1553809 6 0.4586368 -0.0826090 -0.0844176 0.4669354 -0.0207489 7 -0.0472126 0.0040397 0.3902787 -0.0000845 -0.0379035 8 0.0040397 -0.0472126 -0.0000845 0.3902787 0.0040336 9 0.0039263 -0.0420138 -0.0392545 0.0040136 0.3887464 10 -0.0420138 0.0039263 0.0040136 -0.0392545 -0.0001111 11 0.0000626 0.3658257 0.0036222 -0.0635011 -0.0570830 12 0.3658257 0.0000626 -0.0635011 0.0036222 0.0034352 13 0.0000044 -0.0482998 -0.0000807 -0.0013950 0.0030766 14 -0.0482998 0.0000044 -0.0013950 -0.0000807 0.0001223 15 0.0000049 -0.0761634 0.0000559 0.0030176 -0.0062135 16 -0.0761634 0.0000049 0.0030176 0.0000559 -0.0001119 17 0.0000009 -0.0068960 -0.0000633 0.0001322 0.0021413 18 -0.0068960 0.0000009 0.0001322 -0.0000633 -0.0000006 19 0.0000000 0.0038424 -0.0000003 -0.0000771 0.0000431 20 0.0038424 0.0000000 -0.0000771 -0.0000003 0.0000005 6 7 8 9 10 6 5.1553809 7 0.0040336 0.5057921 8 -0.0379035 0.0000034 0.5057921 9 -0.0001111 -0.0040022 -0.0000595 0.5012628 10 0.3887464 -0.0000595 -0.0040022 0.0000029 0.5012628 11 0.0034352 -0.0000614 -0.0030301 -0.0064643 -0.0000596 12 -0.0570830 -0.0030301 -0.0000614 -0.0000596 -0.0064643 13 0.0001223 0.0000005 0.0049527 0.0000615 -0.0000019 14 0.0030766 0.0049527 0.0000005 -0.0000019 0.0000615 15 -0.0001119 0.0000035 0.0001138 0.0027884 0.0000004 16 -0.0062135 0.0001138 0.0000035 0.0000004 0.0027884 17 -0.0000006 0.0000016 0.0000044 0.0062075 0.0000000 18 0.0021413 0.0000044 0.0000016 0.0000000 0.0062075 19 0.0000005 -0.0000000 -0.0000056 -0.0000523 -0.0000000 20 0.0000431 -0.0000056 -0.0000000 -0.0000000 -0.0000523 11 12 13 14 15 11 5.0733071 12 0.0000001 5.0733071 13 0.3883151 -0.0000000 0.5175266 14 -0.0000000 0.3883151 0.0000000 0.5175266 15 0.5573716 -0.0000000 -0.0467559 0.0000000 5.1786557 16 -0.0000000 0.5573716 0.0000000 -0.0467559 0.0000000 17 -0.0501882 -0.0000000 0.0035365 0.0000000 0.3817250 18 -0.0000000 -0.0501882 0.0000000 0.0035365 0.0000000 19 -0.0421783 -0.0000000 -0.0055895 -0.0000000 0.3791520 20 -0.0000000 -0.0421783 -0.0000000 -0.0055895 -0.0000000 16 17 18 19 20 16 5.1786557 17 0.0000000 0.5086046 18 0.3817250 0.0000000 0.5086046 19 -0.0000000 -0.0304839 -0.0000000 0.5050714 20 0.3791520 -0.0000000 -0.0304839 -0.0000000 0.5050714 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.009487 -0.009487 6.027332 -0.027332 2 C 6.009487 -0.009487 6.027332 -0.027332 3 C 6.182370 -0.182370 6.088119 -0.088119 4 C 6.182370 -0.182370 6.088119 -0.088119 5 C 6.193353 -0.193353 6.086305 -0.086305 6 C 6.193353 -0.193353 6.086305 -0.086305 7 H 0.816864 0.183136 0.904597 0.095403 8 H 0.816864 0.183136 0.904597 0.095403 9 H 0.814991 0.185009 0.903607 0.096393 10 H 0.814991 0.185009 0.903607 0.096393 11 C 6.169374 -0.169374 6.083099 -0.083099 12 C 6.169374 -0.169374 6.083099 -0.083099 13 H 0.815473 0.184527 0.907136 0.092864 14 H 0.815473 0.184527 0.907136 0.092864 15 C 6.373644 -0.373644 6.188765 -0.188765 16 C 6.373644 -0.373644 6.188765 -0.188765 17 H 0.814722 0.185278 0.908756 0.091244 18 H 0.814722 0.185278 0.908756 0.091244 19 H 0.809722 0.190278 0.902283 0.097717 20 H 0.809722 0.190278 0.902283 0.097717 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.084 1 3 1.396 1.330 1 6 1.395 1.350 1 12 1.496 1.044 2 4 1.396 1.330 2 5 1.395 1.350 2 11 1.496 1.044 3 4 2.755 0.090 3 5 1.382 1.432 3 7 1.083 0.929 4 6 1.382 1.432 4 8 1.083 0.929 5 6 2.767 0.098 5 9 1.081 0.923 6 10 1.081 0.923 11 13 1.084 0.923 11 15 1.314 1.853 12 14 1.084 0.923 12 16 1.314 1.853 15 17 1.080 0.925 15 19 1.081 0.927 16 18 1.080 0.925 16 20 1.081 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.746 3.746 -0.000 2 C 3.746 3.746 -0.000 3 C 3.764 3.764 -0.000 4 C 3.764 3.764 -0.000 5 C 3.776 3.776 0.000 6 C 3.776 3.776 0.000 7 H 0.935 0.935 0.000 8 H 0.935 0.935 0.000 9 H 0.937 0.937 0.000 10 H 0.937 0.937 0.000 11 C 3.787 3.787 -0.000 12 C 3.787 3.787 -0.000 13 H 0.930 0.930 -0.000 14 H 0.930 0.930 -0.000 15 C 3.783 3.783 -0.000 16 C 3.783 3.783 -0.000 17 H 0.933 0.933 0.000 18 H 0.933 0.933 0.000 19 H 0.928 0.928 0.000 20 H 0.928 0.928 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 48.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.7 SECONDS, CPU UTILIZATION IS 99.16% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- REGENERATING AO INTEGRAL LIST IN C1 SYMMETRY FOR TDDFT ITERATIONS... -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90631 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5711 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 379 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2222 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 6624 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 8210 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 3498 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 5853 II,JST,KST,LST = 11 1 1 1 NREC = 3 INTLOC =10361 II,JST,KST,LST = 12 1 1 1 NREC = 5 INTLOC = 8769 II,JST,KST,LST = 13 1 1 1 NREC = 8 INTLOC = 6779 II,JST,KST,LST = 14 1 1 1 NREC = 9 INTLOC = 3445 II,JST,KST,LST = 15 1 1 1 NREC = 13 INTLOC = 6941 II,JST,KST,LST = 16 1 1 1 NREC = 19 INTLOC = 3904 II,JST,KST,LST = 17 1 1 1 NREC = 20 INTLOC = 9586 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 4748 II,JST,KST,LST = 19 1 1 1 NREC = 38 INTLOC = 7236 II,JST,KST,LST = 20 1 1 1 NREC = 40 INTLOC =14335 II,JST,KST,LST = 21 1 1 1 NREC = 44 INTLOC = 4162 II,JST,KST,LST = 22 1 1 1 NREC = 46 INTLOC =14821 II,JST,KST,LST = 23 1 1 1 NREC = 50 INTLOC =10298 II,JST,KST,LST = 24 1 1 1 NREC = 53 INTLOC =11636 II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC =13685 II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 4161 II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =12779 II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 4623 II,JST,KST,LST = 29 1 1 1 NREC = 81 INTLOC =14986 II,JST,KST,LST = 30 1 1 1 NREC = 104 INTLOC = 2026 II,JST,KST,LST = 31 1 1 1 NREC = 107 INTLOC = 1901 II,JST,KST,LST = 32 1 1 1 NREC = 124 INTLOC = 950 II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 8572 II,JST,KST,LST = 34 1 1 1 NREC = 157 INTLOC =11148 II,JST,KST,LST = 35 1 1 1 NREC = 166 INTLOC = 4314 II,JST,KST,LST = 36 1 1 1 NREC = 171 INTLOC =10094 II,JST,KST,LST = 37 1 1 1 NREC = 180 INTLOC = 9783 II,JST,KST,LST = 38 1 1 1 NREC = 184 INTLOC = 1205 II,JST,KST,LST = 39 1 1 1 NREC = 204 INTLOC =13253 II,JST,KST,LST = 40 1 1 1 NREC = 242 INTLOC = 2510 II,JST,KST,LST = 41 1 1 1 NREC = 246 INTLOC = 806 II,JST,KST,LST = 42 1 1 1 NREC = 269 INTLOC = 9064 II,JST,KST,LST = 43 1 1 1 NREC = 311 INTLOC =12618 II,JST,KST,LST = 44 1 1 1 NREC = 319 INTLOC =11240 II,JST,KST,LST = 45 1 1 1 NREC = 332 INTLOC =14071 II,JST,KST,LST = 46 1 1 1 NREC = 341 INTLOC = 1457 II,JST,KST,LST = 47 1 1 1 NREC = 354 INTLOC =10662 II,JST,KST,LST = 48 1 1 1 NREC = 361 INTLOC = 1257 II,JST,KST,LST = 49 1 1 1 NREC = 372 INTLOC =12008 II,JST,KST,LST = 50 1 1 1 NREC = 379 INTLOC = 4936 SCHWARZ INEQUALITY TEST SKIPPED 442149 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5854882 391 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.80 TOTAL CPU TIME = 49.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.8 SECONDS, CPU UTILIZATION IS 98.45% -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 10 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 87072 NRAD = 48 NLEB = 110 COMPUTING GAS PHASE SPECTRUM FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1831915800 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 172.2560000000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 5956160 MEM2 = 42575 MEMGRID= 893973 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 6892709 WORDS. INITIAL VECTORS / MXVEC 10 / 500 ITERATION # 1 CURRENT VECTORS 1 TO 10 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 4.929442 EV STATE NUMBER 2 ENERGY = 5.331268 EV STATE NUMBER 3 ENERGY = 5.825959 EV STATE NUMBER 4 ENERGY = 6.834337 EV STATE NUMBER 5 ENERGY = 7.072622 EV STATE NUMBER 6 ENERGY = 7.096325 EV STATE NUMBER 7 ENERGY = 7.341167 EV STATE NUMBER 8 ENERGY = 7.774632 EV STATE NUMBER 9 ENERGY = 7.827159 EV STATE NUMBER 10 ENERGY = 8.790375 EV MAX ERROR = 1.357E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 11 TO 30 ( 20 VECTORS) STATE NUMBER 1 ENERGY = 4.741067 EV STATE NUMBER 2 ENERGY = 4.931035 EV STATE NUMBER 3 ENERGY = 5.792158 EV STATE NUMBER 4 ENERGY = 6.056655 EV STATE NUMBER 5 ENERGY = 6.696060 EV STATE NUMBER 6 ENERGY = 6.859523 EV STATE NUMBER 7 ENERGY = 7.003956 EV STATE NUMBER 8 ENERGY = 7.040490 EV STATE NUMBER 9 ENERGY = 7.120704 EV STATE NUMBER 10 ENERGY = 7.260958 EV MAX ERROR = 6.861E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 31 TO 50 ( 20 VECTORS) STATE NUMBER 1 ENERGY = 4.726109 EV STATE NUMBER 2 ENERGY = 4.928788 EV STATE NUMBER 3 ENERGY = 5.789869 EV STATE NUMBER 4 ENERGY = 6.042060 EV STATE NUMBER 5 ENERGY = 6.615522 EV STATE NUMBER 6 ENERGY = 6.846646 EV STATE NUMBER 7 ENERGY = 7.000030 EV STATE NUMBER 8 ENERGY = 7.018461 EV STATE NUMBER 9 ENERGY = 7.099832 EV STATE NUMBER 10 ENERGY = 7.171672 EV MAX ERROR = 5.655E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 51 TO 70 ( 20 VECTORS) STATE NUMBER 1 ENERGY = 4.725786 EV STATE NUMBER 2 ENERGY = 4.928733 EV STATE NUMBER 3 ENERGY = 5.789737 EV STATE NUMBER 4 ENERGY = 6.041484 EV STATE NUMBER 5 ENERGY = 6.606976 EV STATE NUMBER 6 ENERGY = 6.845731 EV STATE NUMBER 7 ENERGY = 6.999167 EV STATE NUMBER 8 ENERGY = 7.017517 EV STATE NUMBER 9 ENERGY = 7.098058 EV STATE NUMBER 10 ENERGY = 7.168286 EV MAX ERROR = 1.953E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 71 TO 88 ( 18 VECTORS) STATE NUMBER 1 ENERGY = 4.725780 EV STATE NUMBER 2 ENERGY = 4.928732 EV STATE NUMBER 3 ENERGY = 5.789734 EV STATE NUMBER 4 ENERGY = 6.041467 EV STATE NUMBER 5 ENERGY = 6.606713 EV STATE NUMBER 6 ENERGY = 6.845701 EV STATE NUMBER 7 ENERGY = 6.999055 EV STATE NUMBER 8 ENERGY = 7.017468 EV STATE NUMBER 9 ENERGY = 7.097986 EV STATE NUMBER 10 ENERGY = 7.168104 EV MAX ERROR = 1.096E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 89 TO 102 ( 14 VECTORS) STATE NUMBER 1 ENERGY = 4.725780 EV STATE NUMBER 2 ENERGY = 4.928732 EV STATE NUMBER 3 ENERGY = 5.789734 EV STATE NUMBER 4 ENERGY = 6.041467 EV STATE NUMBER 5 ENERGY = 6.606702 EV STATE NUMBER 6 ENERGY = 6.845700 EV STATE NUMBER 7 ENERGY = 6.999040 EV STATE NUMBER 8 ENERGY = 7.017465 EV STATE NUMBER 9 ENERGY = 7.097982 EV STATE NUMBER 10 ENERGY = 7.168095 EV MAX ERROR = 1.319E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 103 TO 108 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.725780 EV STATE NUMBER 2 ENERGY = 4.928732 EV STATE NUMBER 3 ENERGY = 5.789734 EV STATE NUMBER 4 ENERGY = 6.041467 EV STATE NUMBER 5 ENERGY = 6.606701 EV STATE NUMBER 6 ENERGY = 6.845700 EV STATE NUMBER 7 ENERGY = 6.999038 EV STATE NUMBER 8 ENERGY = 7.017465 EV STATE NUMBER 9 ENERGY = 7.097981 EV STATE NUMBER 10 ENERGY = 7.168095 EV MAX ERROR = 2.597E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 108 / 500 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 2625 NUMBER OF ATOMIC ORBITALS = 110 NUMBER OF ELECTRONS = 70.0060085 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.725780 EV OSCILLATOR STRENGTH = 0.650922 LAMBDA DIAGNOSTIC = 0.853 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 34 36 -0.142272 -0.006482 35 36 0.959590 -0.099084 34 37 -0.115067 -0.020837 35 37 -0.220037 -0.006904 STATE # 2 ENERGY = 4.928732 EV OSCILLATOR STRENGTH = 0.051614 LAMBDA DIAGNOSTIC = 0.565 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 34 36 -0.747272 -0.002434 35 36 -0.252200 0.031725 32 37 -0.060183 -0.010087 35 37 -0.610849 -0.014406 34 39 -0.032907 -0.000757 STATE # 3 ENERGY = 5.789734 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.785 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 33 36 0.794998 -0.009064 32 38 0.039572 -0.003250 35 38 0.601782 0.017067 33 39 0.062698 0.007233 STATE # 4 ENERGY = 6.041467 EV OSCILLATOR STRENGTH = 0.230685 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 34 36 0.627291 -0.070070 35 36 -0.073494 0.013097 32 37 0.164291 0.039326 34 37 0.047907 0.001621 35 37 -0.744375 0.069537 33 38 -0.031647 -0.003000 34 39 -0.135292 -0.039074 STATE # 5 ENERGY = 6.606701 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.729 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 28 36 0.048709 -0.000214 33 36 0.560372 -0.073923 33 37 -0.323425 -0.003035 32 38 -0.113622 -0.023182 34 38 -0.070143 -0.000245 35 38 -0.742454 0.069410 33 39 0.069154 0.020642 25 41 -0.033443 -0.011133 STATE # 6 ENERGY = 6.845700 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.419 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 33 36 -0.137989 0.020591 33 37 -0.791033 0.005535 32 38 0.030560 0.006099 34 38 0.566801 0.000805 35 38 0.176656 -0.019849 STATE # 7 ENERGY = 6.999038 EV OSCILLATOR STRENGTH = 0.000001 LAMBDA DIAGNOSTIC = 0.507 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 30 36 -0.137024 -0.001721 31 36 0.981505 -0.003851 29 38 0.100332 -0.002914 27 39 0.035082 -0.000530 31 39 0.039480 0.000000 STATE # 8 ENERGY = 7.017465 EV OSCILLATOR STRENGTH = 0.201956 LAMBDA DIAGNOSTIC = 0.885 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 -0.747350 0.009272 34 36 -0.039761 0.007328 35 36 0.077145 -0.024486 34 37 0.619005 -0.054055 33 38 0.042510 0.010968 32 39 -0.041478 -0.007416 35 39 0.202623 0.011500 33 46 0.053317 0.014106 STATE # 9 ENERGY = 7.097981 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.424 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = AG EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 33 36 0.140985 -0.022782 28 37 -0.092078 -0.022420 33 37 0.514310 -0.012840 32 38 -0.037188 -0.005879 34 38 0.815822 -0.013434 35 38 -0.184241 0.023017 33 39 0.030156 0.006471 34 46 0.044110 0.018491 STATE # 10 ENERGY = 7.168095 EV OSCILLATOR STRENGTH = 0.341451 LAMBDA DIAGNOSTIC = 0.894 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = BU EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 32 36 -0.484978 0.009966 34 36 0.032588 -0.006833 35 36 -0.088125 0.038157 34 37 -0.715791 0.072176 28 38 0.089600 0.014876 33 38 0.241848 0.005136 32 39 0.037792 0.012044 35 39 0.416223 0.014370 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR HARTREE EV X Y Z STRENGTH 0 AG -384.6649221142 0.000 1 BU -384.4912528807 4.726 -2.3706 -0.0486 -0.0000 0.651 2 BU -384.4837945225 4.929 0.6497 -0.0731 0.0000 0.052 3 AG -384.4521533024 5.790 -0.0000 -0.0000 0.0000 0.000 4 BU -384.4429022936 6.041 0.8315 0.9312 0.0000 0.231 5 AG -384.4221302935 6.607 -0.0000 -0.0000 0.0000 0.000 6 AG -384.4133472646 6.846 0.0000 0.0000 0.0000 0.000 7 AU -384.4077121884 6.999 -0.0000 -0.0000 -0.0018 0.000 8 BU -384.4070350224 7.017 -1.0835 -0.0278 -0.0000 0.202 9 AG -384.4040760879 7.098 -0.0000 -0.0000 -0.0000 0.000 10 BU -384.4014994659 7.168 1.3883 -0.1303 -0.0000 0.341 SELECTING EXCITED STATE IROOT= 1 AT E= -384.4912528807 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 437.13 TOTAL CPU TIME = 486.2 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 487.3 SECONDS, CPU UTILIZATION IS 99.76% 6913376 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Nov 30 19:56:52 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 484.766 + 1.432 = 486.198 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 198434 Nov 30 19:49 /home/kml/dvb_td.dat -rw-r--r-- 1 kml kml 1446 Nov 30 19:48 /home/kml/dvb_td.F05 -rw-r--r-- 1 kml kml 70386256 Nov 30 19:49 /home/kml/dvb_td.F08 -rw-r--r-- 1 kml kml 1930480 Nov 30 19:56 /home/kml/dvb_td.F10 -rw-r--r-- 1 kml kml 3482920 Nov 30 19:49 /home/kml/dvb_td.F22 -rw-r--r-- 1 kml kml 1446 Nov 30 19:47 /home/kml/dvb_td.inp -rw-r--r-- 1 kml kml 251368 Nov 30 19:56 /home/kml/dvb_td.out Fri Nov 30 19:56:55 CET 2012 0.0u 0.0s 8:10.45 0.0% 0+0k 120+16io 3pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_un_sp.out0000664000175000017500000323473112106006164021264 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Fri Nov 30 19:57:01 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 251607280 54885200 83% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file dvb_un_sp.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x dvb_un_sp ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Fri Nov 30 19:57:01 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=UNIQUE UNITS=ANGS NPRINT=3 INPUT CARD> RUNTYP=ENERGY SCFTYP=UHF DFTTYP=B3LYP INPUT CARD> MULT=2 ICHARG=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cn 1 INPUT CARD> INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 INPUT CARD> C 6.0 1.3939882447 -0.2213755683 0.0000000000 INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.4919705715 -1.2868407086 0.0000000000 INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 INPUT CARD> C 6.0 -0.8733456137 -1.0731470812 0.0000000000 INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 INPUT CARD> H 1.0 0.8715846529 -2.3007508400 0.0000000000 INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 INPUT CARD> H 1.0 -1.5389282156 -1.9253173698 0.0000000000 INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 INPUT CARD> C 6.0 -2.8621079750 0.5097799325 0.0000000000 INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 INPUT CARD> H 1.0 -3.1070578958 1.5662206184 0.0000000000 INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 INPUT CARD> C 6.0 -3.8375160019 -0.3700444858 0.0000000000 INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 INPUT CARD> H 1.0 -3.6688910549 -1.4371664215 0.0000000000 INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 INPUT CARD> H 1.0 -4.8733853301 -0.0604752833 0.0000000000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.6342558126 0.4183391645 0.0000000000 C 6.0 2.6342558126 -0.4183391645 0.0000000000 C 6.0 -0.9296895742 2.4317763291 0.0000000000 C 6.0 0.9296895742 -2.4317763291 0.0000000000 C 6.0 1.6503839025 2.0279539280 0.0000000000 C 6.0 -1.6503839025 -2.0279539280 0.0000000000 H 1.0 -1.6470561691 4.3477886536 0.0000000000 H 1.0 1.6470561691 -4.3477886536 0.0000000000 H 1.0 2.9081526423 3.6383222683 0.0000000000 H 1.0 -2.9081526423 -3.6383222683 0.0000000000 C 6.0 5.4085998200 -0.9633443865 0.0000000000 C 6.0 -5.4085998200 0.9633443865 0.0000000000 H 1.0 5.8714880510 -2.9597278051 0.0000000000 H 1.0 -5.8714880510 2.9597278051 0.0000000000 C 6.0 7.2518537171 0.6992826814 0.0000000000 C 6.0 -7.2518537171 -0.6992826814 0.0000000000 H 1.0 6.9331987726 2.7158507354 0.0000000000 H 1.0 -6.9331987726 -2.7158507354 0.0000000000 H 1.0 9.2093629065 0.1142817145 0.0000000000 H 1.0 -9.2093629065 -0.1142817145 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * 2.4220482 * 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * 1.3952984 * 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * 1.3819382 * 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 2.3906044 * 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * 0.0000000 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * 2.7672204 * 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 2.1334931 * 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * 3.3738984 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 1.0812929 * 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * 3.8483573 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * 2.5418170 * 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 3.7776972 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * 3.4577062 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 4.0108270 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 3.0464175 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 4.9269685 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 2.8191460 * 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 5.1897580 19 H 6.2694386 3.4907942 5.5037275 4.5838909 4.1262358 20 H 3.4907942 6.2694386 4.5838909 5.5037275 5.8574752 6 C 7 H 8 H 9 H 10 H 1 C 1.3952984 * 2.1439932 * 3.3902717 3.3919635 2.1515804 * 2 C 2.4220482 * 3.3902717 2.1439932 * 2.1515804 * 3.3919635 3 C 2.3906044 * 1.0826452 * 3.8379807 2.1288970 * 3.3784730 4 C 1.3819382 * 3.8379807 1.0826452 * 3.3784730 2.1288970 * 5 C 2.7672204 * 2.1334931 * 3.3738984 1.0812929 * 3.8483573 6 C 0.0000000 3.3738984 2.1334931 * 3.8483573 1.0812929 * 7 H 3.3738984 0.0000000 4.9206155 2.4395743 * 4.2784343 8 H 2.1334931 * 4.9206155 0.0000000 4.2784343 2.4395743 * 9 H 3.8483573 2.4395743 * 4.2784343 0.0000000 4.9295627 10 H 1.0812929 * 4.2784343 2.4395743 * 4.9295627 0.0000000 11 C 3.7776972 4.6732798 2.6776407 * 2.7713721 * 4.6230797 12 C 2.5418170 * 2.6776407 * 4.6732798 4.6230797 2.7713721 * 13 H 4.0108270 5.5482488 2.3530566 * 3.8275146 4.6598431 14 H 3.4577062 2.3530566 * 5.5482488 4.6598431 3.8275146 15 C 4.9269685 5.0895241 3.9912274 2.7753161 * 5.8459249 16 C 3.0464175 3.9912274 5.0895241 5.8459249 2.7753161 * 17 H 5.1897580 4.6218717 4.6687202 2.1851849 * 6.1990063 18 H 2.8191460 * 4.6687202 4.6218717 6.1990063 2.1851849 * 19 H 5.8574752 6.1663210 4.6464823 3.8205026 6.7127593 20 H 4.1262358 4.6464823 6.1663210 6.7127593 3.8205026 11 C 12 C 13 H 14 H 15 C 1 C 4.3184422 1.4961793 * 4.8430276 2.1778925 * 5.2336163 2 C 1.4961793 * 4.3184422 2.1778925 * 4.8430276 2.5140815 * 3 C 3.8049558 2.4942684 * 4.5927078 2.6299686 * 4.4254909 4 C 2.4942684 * 3.8049558 2.6299686 * 4.5927078 3.7333554 5 C 2.5418170 * 3.7776972 3.4577062 4.0108270 3.0464175 6 C 3.7776972 2.5418170 * 4.0108270 3.4577062 4.9269685 7 H 4.6732798 2.6776407 * 5.5482488 2.3530566 * 5.0895241 8 H 2.6776407 * 4.6732798 2.3530566 * 5.5482488 3.9912274 9 H 2.7713721 * 4.6230797 3.8275146 4.6598431 2.7753161 * 10 H 4.6230797 2.7713721 * 4.6598431 3.8275146 5.8459249 11 C 0.0000000 5.8143057 1.0844664 * 6.3198670 1.3135874 * 12 C 5.8143057 0.0000000 6.3198670 1.0844664 * 6.7010811 13 H 1.0844664 * 6.3198670 0.0000000 6.9589815 2.0694665 * 14 H 6.3198670 1.0844664 * 6.9589815 0.0000000 7.0468393 15 C 1.3135874 * 6.7010811 2.0694665 * 7.0468393 0.0000000 16 C 6.7010811 1.3135874 * 7.0468393 2.0694665 * 7.7106321 17 H 2.1074864 * 6.5965138 3.0554853 6.7771778 1.0803627 * 18 H 6.5965138 2.1074864 * 6.7771778 3.0554853 7.7208910 19 H 2.0905568 * 7.7485309 2.4012605 * 8.1212526 1.0811375 * 20 H 7.7485309 2.0905568 * 8.1212526 2.4012605 * 8.7215337 16 C 17 H 18 H 19 H 20 H 1 C 2.5140815 * 5.2068123 2.8153054 * 6.2694386 3.4907942 2 C 5.2336163 2.8153054 * 5.2068123 3.4907942 6.2694386 3 C 3.7333554 4.1635763 4.1848583 5.5037275 4.5838909 4 C 4.4254909 4.1848583 4.1635763 4.5838909 5.5037275 5 C 4.9269685 2.8191460 * 5.1897580 4.1262358 5.8574752 6 C 3.0464175 5.1897580 2.8191460 * 5.8574752 4.1262358 7 H 3.9912274 4.6218717 4.6687202 6.1663210 4.6464823 8 H 5.0895241 4.6687202 4.6218717 4.6464823 6.1663210 9 H 5.8459249 2.1851849 * 6.1990063 3.8205026 6.7127593 10 H 2.7753161 * 6.1990063 2.1851849 * 6.7127593 3.8205026 11 C 6.7010811 2.1074864 * 6.5965138 2.0905568 * 7.7485309 12 C 1.3135874 * 6.5965138 2.1074864 * 7.7485309 2.0905568 * 13 H 7.0468393 3.0554853 6.7771778 2.4012605 * 8.1212526 14 H 2.0694665 * 6.7771778 3.0554853 8.1212526 2.4012605 * 15 C 7.7106321 1.0803627 * 7.7208910 1.0811375 * 8.7215337 16 C 0.0000000 7.7208910 1.0803627 * 8.7215337 1.0811375 * 17 H 7.7208910 0.0000000 7.8806621 1.8292307 * 8.6725669 18 H 1.0803627 * 7.8806621 0.0000000 8.6725669 1.8292307 * 19 H 8.7215337 1.8292307 * 8.6725669 0.0000000 9.7475211 20 H 1.0811375 * 8.6725669 1.8292307 * 9.7475211 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 71.6168373 0.154328967295 1 S 2 13.0450963 0.535328142282 1 S 3 3.5305122 0.444634542185 2 L 4 2.9412494 -0.099967229187 0.155916274999 2 L 5 0.6834831 0.399512826089 0.607683718598 2 L 6 0.2222899 0.700115468880 0.391957393099 C 3 S 7 71.6168373 0.154328967295 3 S 8 13.0450963 0.535328142282 3 S 9 3.5305122 0.444634542185 4 L 10 2.9412494 -0.099967229187 0.155916274999 4 L 11 0.6834831 0.399512826089 0.607683718598 4 L 12 0.2222899 0.700115468880 0.391957393099 C 5 S 13 71.6168373 0.154328967295 5 S 14 13.0450963 0.535328142282 5 S 15 3.5305122 0.444634542185 6 L 16 2.9412494 -0.099967229187 0.155916274999 6 L 17 0.6834831 0.399512826089 0.607683718598 6 L 18 0.2222899 0.700115468880 0.391957393099 C 7 S 19 71.6168373 0.154328967295 7 S 20 13.0450963 0.535328142282 7 S 21 3.5305122 0.444634542185 8 L 22 2.9412494 -0.099967229187 0.155916274999 8 L 23 0.6834831 0.399512826089 0.607683718598 8 L 24 0.2222899 0.700115468880 0.391957393099 C 9 S 25 71.6168373 0.154328967295 9 S 26 13.0450963 0.535328142282 9 S 27 3.5305122 0.444634542185 10 L 28 2.9412494 -0.099967229187 0.155916274999 10 L 29 0.6834831 0.399512826089 0.607683718598 10 L 30 0.2222899 0.700115468880 0.391957393099 C 11 S 31 71.6168373 0.154328967295 11 S 32 13.0450963 0.535328142282 11 S 33 3.5305122 0.444634542185 12 L 34 2.9412494 -0.099967229187 0.155916274999 12 L 35 0.6834831 0.399512826089 0.607683718598 12 L 36 0.2222899 0.700115468880 0.391957393099 H 13 S 37 3.4252509 0.154328967295 13 S 38 0.6239137 0.535328142282 13 S 39 0.1688554 0.444634542185 H 14 S 40 3.4252509 0.154328967295 14 S 41 0.6239137 0.535328142282 14 S 42 0.1688554 0.444634542185 H 15 S 43 3.4252509 0.154328967295 15 S 44 0.6239137 0.535328142282 15 S 45 0.1688554 0.444634542185 H 16 S 46 3.4252509 0.154328967295 16 S 47 0.6239137 0.535328142282 16 S 48 0.1688554 0.444634542185 C 17 S 49 71.6168373 0.154328967295 17 S 50 13.0450963 0.535328142282 17 S 51 3.5305122 0.444634542185 18 L 52 2.9412494 -0.099967229187 0.155916274999 18 L 53 0.6834831 0.399512826089 0.607683718598 18 L 54 0.2222899 0.700115468880 0.391957393099 C 19 S 55 71.6168373 0.154328967295 19 S 56 13.0450963 0.535328142282 19 S 57 3.5305122 0.444634542185 20 L 58 2.9412494 -0.099967229187 0.155916274999 20 L 59 0.6834831 0.399512826089 0.607683718598 20 L 60 0.2222899 0.700115468880 0.391957393099 H 21 S 61 3.4252509 0.154328967295 21 S 62 0.6239137 0.535328142282 21 S 63 0.1688554 0.444634542185 H 22 S 64 3.4252509 0.154328967295 22 S 65 0.6239137 0.535328142282 22 S 66 0.1688554 0.444634542185 C 23 S 67 71.6168373 0.154328967295 23 S 68 13.0450963 0.535328142282 23 S 69 3.5305122 0.444634542185 24 L 70 2.9412494 -0.099967229187 0.155916274999 24 L 71 0.6834831 0.399512826089 0.607683718598 24 L 72 0.2222899 0.700115468880 0.391957393099 C 25 S 73 71.6168373 0.154328967295 25 S 74 13.0450963 0.535328142282 25 S 75 3.5305122 0.444634542185 26 L 76 2.9412494 -0.099967229187 0.155916274999 26 L 77 0.6834831 0.399512826089 0.607683718598 26 L 78 0.2222899 0.700115468880 0.391957393099 H 27 S 79 3.4252509 0.154328967295 27 S 80 0.6239137 0.535328142282 27 S 81 0.1688554 0.444634542185 H 28 S 82 3.4252509 0.154328967295 28 S 83 0.6239137 0.535328142282 28 S 84 0.1688554 0.444634542185 H 29 S 85 3.4252509 0.154328967295 29 S 86 0.6239137 0.535328142282 29 S 87 0.1688554 0.444634542185 H 30 S 88 3.4252509 0.154328967295 30 S 89 0.6239137 0.535328142282 30 S 90 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 69 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 34 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 452.1260015068 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 2 ICHARG= 1 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 3 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CN , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 60 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y -0.000000 -0.000000 -0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000367 0.000973 -0.000155 0.000000 7 C 2 S 0.000367 0.024378 0.038956 -0.006186 0.000000 8 C 2 X -0.000973 -0.038956 -0.057665 0.010643 0.000000 9 C 2 Y 0.000155 0.006186 0.010643 0.007662 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009352 11 C 3 S 0.000001 0.037871 0.040569 0.047920 0.000000 12 C 3 S 0.037871 0.366643 0.251565 0.297149 0.000000 13 C 3 X -0.040569 -0.251565 -0.011976 -0.267598 0.000000 14 C 3 Y -0.047920 -0.297149 -0.267598 -0.101516 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.214571 16 C 4 S 0.000000 0.001852 0.003328 -0.002661 0.000000 17 C 4 S 0.001852 0.061451 0.070578 -0.056441 0.000000 18 C 4 X -0.003328 -0.070578 -0.063767 0.071582 0.000000 19 C 4 Y 0.002661 0.056441 0.071582 -0.031502 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.025743 21 C 5 S 0.000000 0.001804 0.003896 0.001464 0.000000 22 C 5 S 0.001804 0.060520 0.083466 0.031356 0.000000 23 C 5 X -0.003896 -0.083466 -0.101734 -0.047727 0.000000 24 C 5 Y -0.001464 -0.031356 -0.047727 0.007380 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.025310 26 C 6 S 0.000001 0.037936 0.023468 -0.058351 0.000000 27 C 6 S 0.037936 0.367002 0.145373 -0.361455 0.000000 28 C 6 X -0.023468 -0.145373 0.139254 0.187959 0.000000 29 C 6 Y 0.058351 0.361455 0.187959 -0.252491 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.214849 31 H 7 S 0.005586 0.099400 0.031159 0.124024 0.000000 32 H 8 S 0.000101 0.006823 0.007529 -0.008382 0.000000 33 H 9 S 0.000100 0.006794 0.009704 0.005638 0.000000 34 H 10 S 0.005480 0.098036 -0.008512 -0.126063 0.000000 35 C 11 S 0.000000 0.000000 0.000000 -0.000000 0.000000 36 C 11 S 0.000000 0.000305 0.000661 -0.000113 0.000000 37 C 11 X -0.000000 -0.000661 -0.001350 0.000249 0.000000 38 C 11 Y 0.000000 0.000113 0.000249 0.000056 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000098 40 C 12 S 0.000000 0.029672 -0.048556 0.009539 0.000000 41 C 12 S 0.029672 0.318374 -0.345991 0.067968 0.000000 42 C 12 X 0.048556 0.345991 -0.301574 0.094300 0.000000 43 C 12 Y -0.009539 -0.067968 0.094300 0.159936 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.178460 45 H 13 S 0.000000 0.000101 0.000200 -0.000079 0.000000 46 H 14 S 0.005125 0.093428 -0.095301 0.074816 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000009 0.000024 0.000001 0.000000 49 C 15 X -0.000000 -0.000024 -0.000061 -0.000002 0.000000 50 C 15 Y -0.000000 -0.000001 -0.000002 0.000003 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000003 52 C 16 S 0.000000 0.001278 -0.002974 -0.000720 0.000000 53 C 16 S 0.001278 0.049609 -0.072660 -0.017586 0.000000 54 C 16 X 0.002974 0.072660 -0.096376 -0.028242 0.000000 55 C 16 Y 0.000720 0.017586 -0.028242 0.013473 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.020309 57 H 17 S 0.000000 0.000029 0.000063 0.000015 0.000000 58 H 18 S 0.000801 0.025998 -0.031257 -0.022788 0.000000 59 H 19 S 0.000000 0.000000 0.000001 -0.000000 0.000000 60 H 20 S 0.000067 0.005303 -0.008881 -0.000719 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X -0.000000 -0.000000 1.000000 9 C 2 Y 0.000000 0.000000 -0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001852 -0.003328 0.002661 0.000000 12 C 3 S 0.001852 0.061451 -0.070578 0.056441 0.000000 13 C 3 X 0.003328 0.070578 -0.063767 0.071582 0.000000 14 C 3 Y -0.002661 -0.056441 0.071582 -0.031502 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.025743 16 C 4 S 0.000001 0.037871 -0.040569 -0.047920 0.000000 17 C 4 S 0.037871 0.366643 -0.251565 -0.297149 0.000000 18 C 4 X 0.040569 0.251565 -0.011976 -0.267598 0.000000 19 C 4 Y 0.047920 0.297149 -0.267598 -0.101516 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.214571 21 C 5 S 0.000001 0.037936 -0.023468 0.058351 0.000000 22 C 5 S 0.037936 0.367002 -0.145373 0.361455 0.000000 23 C 5 X 0.023468 0.145373 0.139254 0.187959 0.000000 24 C 5 Y -0.058351 -0.361455 0.187959 -0.252491 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.214849 26 C 6 S 0.000000 0.001804 -0.003896 -0.001464 0.000000 27 C 6 S 0.001804 0.060520 -0.083466 -0.031356 0.000000 28 C 6 X 0.003896 0.083466 -0.101734 -0.047727 0.000000 29 C 6 Y 0.001464 0.031356 -0.047727 0.007380 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.025310 31 H 7 S 0.000101 0.006823 -0.007529 0.008382 0.000000 32 H 8 S 0.005586 0.099400 -0.031159 -0.124024 0.000000 33 H 9 S 0.005480 0.098036 0.008512 0.126063 0.000000 34 H 10 S 0.000100 0.006794 -0.009704 -0.005638 0.000000 35 C 11 S 0.000000 0.029672 0.048556 -0.009539 0.000000 36 C 11 S 0.029672 0.318374 0.345991 -0.067968 0.000000 37 C 11 X -0.048556 -0.345991 -0.301574 0.094300 0.000000 38 C 11 Y 0.009539 0.067968 0.094300 0.159936 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.178460 40 C 12 S 0.000000 0.000000 -0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000305 -0.000661 0.000113 0.000000 42 C 12 X 0.000000 0.000661 -0.001350 0.000249 0.000000 43 C 12 Y -0.000000 -0.000113 0.000249 0.000056 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000098 45 H 13 S 0.005125 0.093428 0.095301 -0.074816 0.000000 46 H 14 S 0.000000 0.000101 -0.000200 0.000079 0.000000 47 C 15 S 0.000000 0.001278 0.002974 0.000720 0.000000 48 C 15 S 0.001278 0.049609 0.072660 0.017586 0.000000 49 C 15 X -0.002974 -0.072660 -0.096376 -0.028242 0.000000 50 C 15 Y -0.000720 -0.017586 -0.028242 0.013473 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.020309 52 C 16 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 53 C 16 S 0.000000 0.000009 -0.000024 -0.000001 0.000000 54 C 16 X 0.000000 0.000024 -0.000061 -0.000002 0.000000 55 C 16 Y 0.000000 0.000001 -0.000002 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000003 57 H 17 S 0.000801 0.025998 0.031257 0.022788 0.000000 58 H 18 S 0.000000 0.000029 -0.000063 -0.000015 0.000000 59 H 19 S 0.000067 0.005303 0.008881 0.000719 0.000000 60 H 20 S 0.000000 0.000000 -0.000001 0.000000 0.000000 11 12 13 14 15 11 C 3 S 1.000000 12 C 3 S 0.248362 1.000000 13 C 3 X 0.000000 0.000000 1.000000 14 C 3 Y -0.000000 -0.000000 -0.000000 1.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000 16 C 4 S 0.000000 0.000488 0.000457 -0.001195 0.000000 17 C 4 S 0.000488 0.028639 0.016301 -0.042639 0.000000 18 C 4 X -0.000457 -0.016301 0.001109 0.026224 0.000000 19 C 4 Y 0.001195 0.042639 0.026224 -0.057459 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.011135 21 C 5 S 0.000001 0.039168 0.064147 -0.010040 0.000000 22 C 5 S 0.039168 0.373748 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END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 34 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1789 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 92 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 789 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1153 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3921 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 4971 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =11985 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14421 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =13728 II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC = 3198 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC =13557 II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 7526 II,JST,KST,LST = 15 1 1 1 NREC = 6 INTLOC = 2506 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC =13588 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC =10838 II,JST,KST,LST = 18 1 1 1 NREC = 8 INTLOC = 5036 II,JST,KST,LST = 19 1 1 1 NREC = 12 INTLOC = 1393 II,JST,KST,LST = 20 1 1 1 NREC = 12 INTLOC =12598 II,JST,KST,LST = 21 1 1 1 NREC = 17 INTLOC =12105 II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 6366 II,JST,KST,LST = 23 1 1 1 NREC = 21 INTLOC = 2033 II,JST,KST,LST = 24 1 1 1 NREC = 21 INTLOC =14726 II,JST,KST,LST = 25 1 1 1 NREC = 28 INTLOC = 6689 II,JST,KST,LST = 26 1 1 1 NREC = 29 INTLOC = 6133 II,JST,KST,LST = 27 1 1 1 NREC = 36 INTLOC =11311 II,JST,KST,LST = 28 1 1 1 NREC = 39 INTLOC = 4316 II,JST,KST,LST = 29 1 1 1 NREC = 41 INTLOC =13582 II,JST,KST,LST = 30 1 1 1 NREC = 44 INTLOC = 3174 SCHWARZ INEQUALITY TEST SKIPPED 44844 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 683632 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.41 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- U-B3LYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 452.1260015068 MAXIT = 30 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR UHF/ROHF ITERS= 721292 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -378.9725355019 -378.9725355019 0.222233631 0.651685425 * * * INITIATING DIIS PROCEDURE * * * 2 1 -379.3627794662 -0.3902439643 0.074647983 0.046370953 3 2 -379.3747070427 -0.0119275764 0.043160204 0.027473013 4 3 -379.3774998040 -0.0027927614 0.007997822 0.008208489 5 4 -379.3780651345 -0.0005653304 0.007907194 0.005113541 6 5 -379.3782671850 -0.0002020505 0.008107474 0.003941996 7 6 -379.3784206792 -0.0001534942 0.006641058 0.003830527 8 7 -379.3785292029 -0.0001085236 0.014240912 0.003858193 NEXT ENERGY RISES: SWITCHING DIIS OFF FOR 5 ITERS, NEW ETHRSH= 3.47E-03 9 8 -379.3783153389 0.0002138640 0.021039666 0.011727638 10 9 -379.3786379246 -0.0003225858 0.007157675 0.003907487 11 10 -379.3787527960 -0.0001148714 0.007520747 0.003979936 12 0 -379.3788746136 -0.0001218175 0.256574562 0.004054866 13 1 -379.3751783925 0.0036962210 0.051314381 0.023366370 * * * INITIATING DIIS PROCEDURE * * * 14 2 -379.3766156129 -0.0014372204 0.015786074 0.010522807 15 3 -379.3769891467 -0.0003735338 0.009726787 0.006493848 16 4 -379.3771400597 -0.0001509130 0.005178956 0.002152646 17 5 -379.3771907334 -0.0000506737 0.005101665 0.001959017 18 6 -379.3772303379 -0.0000396046 0.003590500 0.001904292 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 19 7 -381.6530783172 -2.2758479793 0.207389767 0.096871323 20 8 -381.7992911463 -0.1462128291 0.108779757 0.060511994 21 9 -381.8025843676 -0.0032932213 0.062411077 0.053844318 22 10 -381.8114098666 -0.0088254990 0.011486815 0.007572693 23 11 -381.8116121664 -0.0002022998 0.007761680 0.004233372 24 12 -381.8117115010 -0.0000993346 0.002898933 0.001159423 25 13 -381.8117219335 -0.0000104324 0.002229792 0.000659266 26 14 -381.8117260848 -0.0000041513 0.001137951 0.000304238 27 15 -381.8117271618 -0.0000010770 0.000585723 0.000096461 28 16 -381.8117273772 -0.0000002155 0.000381897 0.000104274 29 17 -381.8117274732 -0.0000000959 0.000166203 0.000027862 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 30 18 -381.8104746992 0.0012527740 0.000267901 0.000420859 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 17.8 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL U-B3LYP ENERGY IS 0.0000000000 AFTER 30 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.2416565377 TOTAL ELECTRON NUMBER = 68.9994415429 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.771 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.2536 -10.2536 -10.2184 -10.2184 -10.2169 A A A A A 1 C 1 S 0.712044 0.688245 0.008358 0.005701 0.005406 2 C 1 S 0.032467 0.031189 -0.007940 -0.004582 -0.005427 3 C 1 X 0.001338 0.001009 -0.002375 -0.000988 -0.002731 4 C 1 Y -0.000093 -0.000035 0.003508 0.004796 -0.003986 5 C 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C 2 S -0.688219 0.712070 -0.008217 0.005901 -0.005327 7 C 2 S -0.031388 0.032275 0.007826 -0.004773 0.005360 8 C 2 X 0.001303 -0.001054 -0.002350 0.001046 -0.002699 9 C 2 Y -0.000092 0.000038 0.003393 -0.004878 -0.003966 10 C 2 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 C 3 S -0.006014 -0.006321 0.123159 -0.152746 0.692205 12 C 3 S -0.007608 -0.006719 0.012517 -0.013559 0.030135 13 C 3 X 0.002783 0.002927 0.004374 -0.004506 -0.000290 14 C 3 Y 0.003681 0.003420 -0.001036 0.001019 -0.001097 15 C 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 C 4 S 0.005795 -0.006522 -0.126593 -0.149544 -0.685952 17 C 4 S 0.007375 -0.006974 -0.012830 -0.013246 -0.029869 18 C 4 X 0.002682 -0.003020 0.004481 0.004400 -0.000283 19 C 4 Y 0.003563 -0.003543 -0.001060 -0.000993 -0.001092 20 C 4 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 C 5 S 0.006095 -0.006742 -0.680691 0.691881 0.126651 22 C 5 S 0.007350 -0.006923 -0.032180 0.032694 -0.001279 23 C 5 X 0.001426 -0.001768 0.001658 -0.001662 0.004237 24 C 5 Y -0.004205 0.004256 0.000910 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-0.065785 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 22.54 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 99.44% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (UHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1398.4017086895 TWO ELECTRON ENERGY = 946.2757071828 NUCLEAR REPULSION ENERGY = 452.1260015068 ------------------ TOTAL ENERGY = 0.0000000000 ELECTRON-ELECTRON POTENTIAL ENERGY = 946.2757071828 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1773.7435218876 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1260015068 ------------------ TOTAL POTENTIAL ENERGY = -375.3418131981 TOTAL KINETIC ENERGY = 375.3418131981 VIRIAL RATIO (V/T) = 1.0000000000 MEMORY ASSIGNEMENT I10, I20, I21, I30, I31, I40, I41, I60 = **************************************************************** LAST = ******** --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = ******************************************************************************** LAST = ******** ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.518032 0.483939 -0.000413 -0.000347 -0.000373 2 0.483946 0.518025 -0.000396 -0.000364 -0.000366 3 -0.000406 -0.000376 0.015204 0.023512 0.489397 4 -0.000380 -0.000402 0.016065 0.022537 0.480596 5 -0.000375 -0.000396 0.473509 0.489148 0.015827 6 -0.000401 -0.000369 0.496653 0.466116 0.015425 7 0.000001 0.000000 -0.000006 -0.000009 -0.000320 8 0.000001 0.000000 -0.000006 -0.000009 -0.000314 9 0.000001 0.000000 -0.000305 -0.000318 -0.000013 10 0.000001 0.000000 -0.000320 -0.000303 -0.000013 11 -0.000204 -0.000219 0.000002 0.000015 0.000074 12 -0.000218 -0.000205 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0.093836 10 0.009183 0.000000 0.000116 0.001203 0.093836 11 0.101088 0.039681 0.077244 0.096686 0.039372 12 0.101086 0.039683 0.077242 0.096693 0.039370 13 0.029702 0.000000 0.039299 0.082970 0.000342 14 0.029702 0.000000 0.039300 0.082974 0.000342 15 0.118478 0.011975 0.120762 0.103478 0.022090 16 0.118473 0.011976 0.120762 0.103482 0.022089 17 0.002129 0.000000 0.073506 0.067804 0.001065 18 0.002129 0.000000 0.073506 0.067806 0.001065 19 0.044669 0.000000 0.016583 0.055518 0.013215 20 0.044666 0.000000 0.016584 0.055521 0.013213 31 32 33 34 35 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.088971 0.189220 0.000709 0.000029 0.151144 2 0.088978 0.189225 0.000708 0.000029 0.151145 3 0.053384 0.025085 0.032945 0.250666 0.043391 4 0.053383 0.025087 0.032943 0.250664 0.043393 5 0.077020 0.027599 0.032276 0.249249 0.045635 6 0.077017 0.027597 0.032279 0.249249 0.045633 7 0.054846 0.000000 0.000000 0.000000 0.000000 8 0.054847 0.000000 0.000000 0.000000 0.000000 9 0.003513 0.000000 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0.000009 -0.001079 -0.002127 -0.000731 0.000000 37 C 11 X 0.000020 -0.001849 -0.001771 -0.001695 0.000000 38 C 11 Y 0.000014 -0.001469 -0.000929 -0.000630 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000389 40 C 12 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 C 12 S -0.000000 0.000041 0.000127 -0.000002 0.000000 42 C 12 X -0.000000 0.000093 0.000233 -0.000004 0.000000 43 C 12 Y -0.000000 0.000001 -0.000002 0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 45 H 13 S -0.000001 0.000181 0.000112 0.000274 0.000000 46 H 14 S -0.000000 0.000004 0.000009 -0.000001 0.000000 47 C 15 S -0.000000 0.000001 0.000002 0.000000 0.000000 48 C 15 S 0.000001 -0.000227 -0.000385 -0.000012 0.000000 49 C 15 X 0.000002 -0.000341 -0.000397 -0.000037 0.000000 50 C 15 Y 0.000000 -0.000040 -0.000107 -0.000060 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000472 52 C 16 S -0.000000 0.000000 0.000000 -0.000000 0.000000 53 C 16 S 0.000000 -0.000000 -0.000001 -0.000000 0.000000 54 C 16 X 0.000000 -0.000001 -0.000002 0.000000 0.000000 55 C 16 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000000 57 H 17 S 0.000001 -0.000088 -0.000037 -0.000075 0.000000 58 H 18 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000 59 H 19 S -0.000000 0.000003 0.000007 -0.000004 0.000000 60 H 20 S -0.000000 0.000000 0.000000 -0.000000 0.000000 26 27 28 29 30 26 C 6 S 1.033749 27 C 6 S -0.025040 0.408076 28 C 6 X 0.000000 -0.000000 0.315012 29 C 6 Y 0.000000 -0.000000 0.000000 0.313584 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.380708 31 H 7 S -0.000001 0.000232 -0.000000 0.000532 0.000000 32 H 8 S 0.000079 -0.005192 -0.004521 -0.002681 0.000000 33 H 9 S -0.000000 0.000008 0.000007 0.000002 0.000000 34 H 10 S -0.003651 0.073684 0.048522 0.078227 0.000000 35 C 11 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 C 11 S -0.000000 0.000041 0.000127 -0.000002 0.000000 37 C 11 X -0.000000 0.000093 0.000233 -0.000004 0.000000 38 C 11 Y -0.000000 0.000001 -0.000002 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 40 C 12 S -0.000000 0.000009 0.000021 0.000009 0.000000 41 C 12 S 0.000009 -0.001079 -0.002127 -0.000731 0.000000 42 C 12 X 0.000020 -0.001849 -0.001771 -0.001695 0.000000 43 C 12 Y 0.000014 -0.001469 -0.000929 -0.000630 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000389 45 H 13 S -0.000000 0.000004 0.000009 -0.000001 0.000000 46 H 14 S -0.000001 0.000181 0.000112 0.000274 0.000000 47 C 15 S -0.000000 0.000000 0.000000 -0.000000 0.000000 48 C 15 S 0.000000 -0.000000 -0.000001 -0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000002 0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000000 52 C 16 S -0.000000 0.000001 0.000002 0.000000 0.000000 53 C 16 S 0.000001 -0.000227 -0.000385 -0.000012 0.000000 54 C 16 X 0.000002 -0.000341 -0.000397 -0.000037 0.000000 55 C 16 Y 0.000000 -0.000040 -0.000107 -0.000060 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000472 57 H 17 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000 58 H 18 S 0.000001 -0.000088 -0.000037 -0.000075 0.000000 59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S -0.000000 0.000003 0.000007 -0.000004 0.000000 31 32 33 34 35 31 H 7 S 0.264962 32 H 8 S 0.000001 0.264962 33 H 9 S -0.002171 -0.000019 0.266450 34 H 10 S -0.000019 -0.002171 0.000001 0.266450 35 C 11 S 0.000000 0.000009 0.000005 0.000000 1.033810 36 C 11 S -0.000002 -0.001013 -0.000673 -0.000002 -0.025026 37 C 11 X -0.000005 -0.001044 -0.000554 -0.000006 -0.000000 38 C 11 Y -0.000001 -0.000080 -0.000494 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000009 0.000000 0.000000 0.000005 0.000000 41 C 12 S -0.001013 -0.000002 -0.000002 -0.000673 -0.000000 42 C 12 X -0.001044 -0.000005 -0.000006 -0.000554 -0.000000 43 C 12 Y -0.000080 -0.000001 0.000000 -0.000494 -0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000471 0.000013 -0.000001 -0.003554 46 H 14 S 0.000471 0.000000 -0.000001 0.000013 0.000000 47 C 15 S 0.000000 -0.000000 0.000002 -0.000000 0.000000 48 C 15 S -0.000000 0.000006 -0.000184 0.000000 -0.001706 49 C 15 X -0.000000 0.000013 0.000187 0.000000 -0.002806 50 C 15 Y 0.000000 0.000001 -0.000249 0.000000 -0.002097 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000000 0.000000 -0.000000 0.000002 0.000000 53 C 16 S 0.000006 -0.000000 0.000000 -0.000184 -0.000000 54 C 16 X 0.000013 -0.000000 0.000000 0.000187 0.000000 55 C 16 Y 0.000001 0.000000 0.000000 -0.000249 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000001 0.000001 0.000310 0.000000 0.000068 58 H 18 S 0.000001 0.000001 0.000000 0.000310 0.000000 59 H 19 S -0.000000 -0.000002 -0.000012 -0.000000 0.000094 60 H 20 S -0.000002 -0.000000 -0.000000 -0.000012 -0.000000 36 37 38 39 40 36 C 11 S 0.407152 37 C 11 X 0.000000 0.286519 38 C 11 Y -0.000000 -0.000000 0.331047 39 C 11 Z 0.000000 0.000000 0.000000 0.352043 40 C 12 S -0.000000 -0.000000 -0.000000 0.000000 1.033810 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.025026 42 C 12 X 0.000000 0.000000 0.000000 0.000000 -0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.071827 0.006388 0.121679 0.000000 0.000000 46 H 14 S -0.000000 -0.000000 0.000000 0.000000 -0.003554 47 C 15 S -0.001665 -0.002456 -0.002271 0.000000 0.000000 48 C 15 S 0.015260 0.029074 0.029981 0.000000 -0.000000 49 C 15 X 0.036497 0.007666 0.036505 0.000000 0.000000 50 C 15 Y 0.025643 0.033533 0.000961 0.000000 -0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.093924 0.000000 52 C 16 S -0.000000 -0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 -0.001706 54 C 16 X -0.000000 -0.000000 -0.000000 0.000000 -0.002806 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 -0.002097 56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 57 H 17 S -0.003509 -0.000937 -0.007950 0.000000 0.000000 58 H 18 S -0.000000 -0.000000 -0.000000 0.000000 0.000068 59 H 19 S -0.005343 -0.006620 -0.000261 0.000000 -0.000000 60 H 20 S 0.000000 -0.000000 -0.000000 0.000000 0.000094 41 42 43 44 45 41 C 12 S 0.407152 42 C 12 X 0.000000 0.286519 43 C 12 Y -0.000000 -0.000000 0.331048 44 C 12 Z 0.000000 0.000000 0.000000 0.352043 45 H 13 S -0.000000 -0.000000 0.000000 0.000000 0.271129 46 H 14 S 0.071827 0.006388 0.121679 0.000000 0.000000 47 C 15 S -0.000000 -0.000000 0.000000 0.000000 0.000096 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 -0.005569 49 C 15 X -0.000000 -0.000000 -0.000000 0.000000 -0.000545 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 -0.008455 51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000 52 C 16 S -0.001665 -0.002456 -0.002271 0.000000 -0.000000 53 C 16 S 0.015260 0.029074 0.029981 0.000000 0.000000 54 C 16 X 0.036497 0.007666 0.036505 0.000000 0.000000 55 C 16 Y 0.025643 0.033533 0.000961 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.093924 0.000000 57 H 17 S -0.000000 -0.000000 -0.000000 0.000000 0.001125 58 H 18 S -0.003509 -0.000937 -0.007950 0.000000 -0.000000 59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 -0.002903 60 H 20 S -0.005343 -0.006620 -0.000261 0.000000 -0.000000 46 47 48 49 50 46 H 14 S 0.271129 47 C 15 S -0.000000 1.035555 48 C 15 S 0.000000 -0.026724 0.432388 49 C 15 X 0.000000 0.000000 0.000000 0.338115 50 C 15 Y 0.000000 0.000000 0.000000 -0.000000 0.337757 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000096 -0.000000 0.000000 0.000000 -0.000000 53 C 16 S -0.005569 0.000000 -0.000000 -0.000000 0.000000 54 C 16 X -0.000545 0.000000 -0.000000 -0.000000 0.000000 55 C 16 Y -0.008455 -0.000000 0.000000 0.000000 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.000000 -0.003457 0.067806 0.004044 0.124611 58 H 18 S 0.001125 0.000000 -0.000000 0.000000 0.000000 59 H 19 S -0.000000 -0.003523 0.071173 0.114794 0.012031 60 H 20 S -0.002903 -0.000000 0.000000 0.000000 -0.000000 51 52 53 54 55 51 C 15 Z 0.450540 52 C 16 S 0.000000 1.035555 53 C 16 S 0.000000 -0.026724 0.432388 54 C 16 X 0.000000 0.000000 0.000000 0.338116 55 C 16 Y 0.000000 0.000000 -0.000000 -0.000000 0.337757 56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.003457 0.067806 0.004044 0.124610 59 H 19 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 60 H 20 S 0.000000 -0.003523 0.071173 0.114794 0.012031 56 57 58 59 60 56 C 16 Z 0.450541 57 H 17 S 0.000000 0.260961 58 H 18 S 0.000000 -0.000000 0.260961 59 H 19 S 0.000000 -0.010926 0.000000 0.251647 60 H 20 S 0.000000 0.000000 -0.010926 -0.000000 0.251647 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. 1 C 3.078154 3.060283 2 C 3.078155 3.060283 3 C 3.031662 3.013681 4 C 3.031659 3.013678 5 C 3.036390 3.017871 6 C 3.036393 3.017873 7 H 0.434292 0.458929 8 H 0.434292 0.458930 9 H 0.435869 0.459923 10 H 0.435869 0.459923 11 C 3.001042 2.984574 12 C 3.001043 2.984575 13 H 0.437099 0.461343 14 H 0.437099 0.461342 15 C 3.194693 3.140301 16 C 3.194694 3.140301 17 H 0.429902 0.454949 18 H 0.429902 0.454949 19 H 0.420896 0.448146 20 H 0.420896 0.448146 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 C 1 S 1.033510 2 C 1 S -0.025369 0.415892 3 C 1 X 0.000000 -0.000000 0.313300 4 C 1 Y -0.000000 -0.000000 -0.000000 0.312113 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.237870 6 C 2 S -0.000000 0.000003 0.000006 0.000000 0.000000 7 C 2 S 0.000003 -0.000632 -0.000947 -0.000026 0.000000 8 C 2 X 0.000006 -0.000947 -0.001280 -0.000087 0.000000 9 C 2 Y 0.000000 -0.000026 -0.000087 -0.000226 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000150 11 C 3 S 0.000000 -0.001236 -0.001478 -0.002122 0.000000 12 C 3 S -0.001232 0.015125 0.022353 0.032460 0.000000 13 C 3 X -0.001485 0.022558 0.001065 0.032883 0.000000 14 C 3 Y -0.002118 0.033918 0.032459 0.014261 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.031323 16 C 4 S -0.000000 0.000013 0.000026 0.000019 0.000000 17 C 4 S 0.000012 -0.000886 -0.002201 -0.001259 0.000000 18 C 4 X 0.000035 -0.002563 -0.001995 -0.002166 0.000000 19 C 4 Y 0.000020 -0.001813 -0.000769 -0.000874 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.001270 21 C 5 S -0.000000 0.000012 0.000039 0.000007 0.000000 22 C 5 S 0.000012 -0.000844 -0.003112 -0.000374 0.000000 23 C 5 X 0.000047 -0.003614 -0.004514 -0.001208 0.000000 24 C 5 Y 0.000006 -0.000610 -0.000304 0.000119 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.001315 26 C 6 S 0.000000 -0.001236 -0.000467 -0.003124 0.000000 27 C 6 S -0.001237 0.014906 0.006881 0.047600 0.000000 28 C 6 X -0.000509 0.007601 -0.002681 0.015986 0.000000 29 C 6 Y -0.003094 0.048286 0.015215 0.052420 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.030893 31 H 7 S 0.000071 -0.004811 -0.000438 -0.007579 0.000000 32 H 8 S -0.000001 0.000234 0.000137 0.000378 0.000000 33 H 9 S -0.000001 0.000233 0.000307 0.000211 0.000000 34 H 10 S 0.000068 -0.004587 -0.000053 -0.007887 0.000000 35 C 11 S -0.000000 0.000000 -0.000000 0.000000 0.000000 36 C 11 S 0.000000 -0.000001 -0.000001 -0.000000 0.000000 37 C 11 X -0.000000 0.000002 0.000005 0.000000 0.000000 38 C 11 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000008 40 C 12 S 0.000000 -0.000865 -0.002487 -0.000089 0.000000 41 C 12 S -0.000866 0.015524 0.048152 0.001515 0.000000 42 C 12 X -0.002515 0.050021 0.068741 0.003644 0.000000 43 C 12 Y -0.000132 0.003235 0.005861 -0.001254 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.035341 45 H 13 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000071 -0.005311 -0.005288 -0.002471 0.000000 47 C 15 S -0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000 49 C 15 X 0.000000 -0.000000 -0.000000 0.000000 0.000000 50 C 15 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000000 52 C 16 S -0.000000 0.000010 0.000033 0.000002 0.000000 53 C 16 S 0.000008 -0.000830 -0.002383 -0.000278 0.000000 54 C 16 X 0.000036 -0.003618 -0.005109 -0.000100 0.000000 55 C 16 Y -0.000000 0.000116 -0.000251 0.000075 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.002367 57 H 17 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000 58 H 18 S 0.000006 -0.000873 -0.001223 0.000031 0.000000 59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S -0.000001 0.000247 0.000502 -0.000004 0.000000 6 7 8 9 10 6 C 2 S 1.033510 7 C 2 S -0.025369 0.415894 8 C 2 X 0.000000 -0.000000 0.313301 9 C 2 Y -0.000000 -0.000000 -0.000000 0.312113 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.237870 11 C 3 S -0.000000 0.000013 0.000026 0.000019 0.000000 12 C 3 S 0.000012 -0.000886 -0.002201 -0.001259 0.000000 13 C 3 X 0.000035 -0.002563 -0.001995 -0.002166 0.000000 14 C 3 Y 0.000020 -0.001813 -0.000769 -0.000874 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.001270 16 C 4 S 0.000000 -0.001236 -0.001478 -0.002122 0.000000 17 C 4 S -0.001232 0.015125 0.022353 0.032460 0.000000 18 C 4 X -0.001485 0.022558 0.001065 0.032883 0.000000 19 C 4 Y -0.002118 0.033918 0.032459 0.014261 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.031322 21 C 5 S 0.000000 -0.001236 -0.000467 -0.003124 0.000000 22 C 5 S -0.001237 0.014906 0.006881 0.047600 0.000000 23 C 5 X -0.000509 0.007601 -0.002681 0.015986 0.000000 24 C 5 Y -0.003094 0.048286 0.015215 0.052420 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.030893 26 C 6 S -0.000000 0.000012 0.000039 0.000007 0.000000 27 C 6 S 0.000012 -0.000844 -0.003112 -0.000374 0.000000 28 C 6 X 0.000047 -0.003614 -0.004514 -0.001208 0.000000 29 C 6 Y 0.000006 -0.000610 -0.000304 0.000119 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.001315 31 H 7 S -0.000001 0.000234 0.000137 0.000378 0.000000 32 H 8 S 0.000071 -0.004811 -0.000438 -0.007579 0.000000 33 H 9 S 0.000068 -0.004587 -0.000053 -0.007887 0.000000 34 H 10 S -0.000001 0.000233 0.000307 0.000211 0.000000 35 C 11 S 0.000000 -0.000865 -0.002487 -0.000089 0.000000 36 C 11 S -0.000866 0.015524 0.048152 0.001515 0.000000 37 C 11 X -0.002515 0.050021 0.068741 0.003644 0.000000 38 C 11 Y -0.000132 0.003235 0.005861 -0.001254 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.035341 40 C 12 S -0.000000 0.000000 -0.000000 0.000000 0.000000 41 C 12 S 0.000000 -0.000001 -0.000001 -0.000000 0.000000 42 C 12 X -0.000000 0.000002 0.000005 0.000000 0.000000 43 C 12 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000008 45 H 13 S 0.000071 -0.005311 -0.005288 -0.002471 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0.327014 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.353447 16 C 4 S -0.000000 0.000004 0.000001 0.000008 0.000000 17 C 4 S 0.000004 -0.000741 -0.000131 -0.001012 0.000000 18 C 4 X 0.000001 -0.000131 -0.000024 -0.000450 0.000000 19 C 4 Y 0.000008 -0.001012 -0.000450 -0.000908 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.001176 21 C 5 S 0.000000 -0.001313 -0.003704 -0.000114 0.000000 22 C 5 S -0.001316 0.015805 0.055638 0.002043 0.000000 23 C 5 X -0.003734 0.056460 0.072217 0.003422 0.000000 24 C 5 Y -0.000069 0.000709 0.002811 0.000484 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.069888 26 C 6 S -0.000000 0.000016 0.000002 0.000054 0.000000 27 C 6 S 0.000016 -0.001370 -0.000083 -0.004310 0.000000 28 C 6 X 0.000001 -0.000146 0.000212 0.000118 0.000000 29 C 6 Y 0.000055 -0.004276 -0.000459 -0.006139 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.001921 31 H 7 S -0.003628 0.073448 0.015604 0.111343 0.000000 32 H 8 S -0.000000 0.000010 0.000004 0.000008 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11 Z 0.000000 0.000000 0.000000 0.000000 0.000369 40 C 12 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 C 12 S -0.000000 0.000040 0.000125 -0.000002 0.000000 42 C 12 X -0.000000 0.000094 0.000232 -0.000004 0.000000 43 C 12 Y -0.000000 0.000001 -0.000002 0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000048 45 H 13 S -0.000001 0.000180 0.000112 0.000273 0.000000 46 H 14 S -0.000000 0.000005 0.000009 -0.000001 0.000000 47 C 15 S -0.000000 0.000001 0.000002 0.000000 0.000000 48 C 15 S 0.000001 -0.000229 -0.000382 -0.000013 0.000000 49 C 15 X 0.000002 -0.000347 -0.000398 -0.000040 0.000000 50 C 15 Y 0.000000 -0.000040 -0.000106 -0.000060 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000051 52 C 16 S -0.000000 0.000000 0.000000 -0.000000 0.000000 53 C 16 S 0.000000 -0.000000 -0.000001 -0.000000 0.000000 54 C 16 X 0.000000 -0.000001 -0.000002 0.000000 0.000000 55 C 16 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 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0.000009 0.000000 41 C 12 S 0.000009 -0.001098 -0.002130 -0.000732 0.000000 42 C 12 X 0.000020 -0.001807 -0.001739 -0.001645 0.000000 43 C 12 Y 0.000014 -0.001470 -0.000931 -0.000626 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000369 45 H 13 S -0.000000 0.000005 0.000009 -0.000001 0.000000 46 H 14 S -0.000001 0.000180 0.000112 0.000273 0.000000 47 C 15 S -0.000000 0.000000 0.000000 -0.000000 0.000000 48 C 15 S 0.000000 -0.000000 -0.000001 -0.000000 0.000000 49 C 15 X 0.000000 -0.000001 -0.000002 0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000001 52 C 16 S -0.000000 0.000001 0.000002 0.000000 0.000000 53 C 16 S 0.000001 -0.000229 -0.000382 -0.000013 0.000000 54 C 16 X 0.000002 -0.000347 -0.000398 -0.000040 0.000000 55 C 16 Y 0.000000 -0.000040 -0.000106 -0.000060 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000051 57 H 17 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000 58 H 18 S 0.000001 -0.000107 -0.000062 -0.000076 0.000000 59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S -0.000000 0.000003 0.000007 -0.000004 0.000000 31 32 33 34 35 31 H 7 S 0.266306 32 H 8 S 0.000001 0.266307 33 H 9 S -0.002202 -0.000019 0.268045 34 H 10 S -0.000019 -0.002202 0.000001 0.268045 35 C 11 S 0.000000 0.000009 0.000005 0.000000 1.034272 36 C 11 S -0.000002 -0.001025 -0.000683 -0.000002 -0.025556 37 C 11 X -0.000005 -0.001061 -0.000561 -0.000006 -0.000000 38 C 11 Y -0.000001 -0.000086 -0.000500 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000009 0.000000 0.000000 0.000005 0.000000 41 C 12 S -0.001025 -0.000002 -0.000002 -0.000683 -0.000000 42 C 12 X -0.001061 -0.000005 -0.000006 -0.000561 -0.000000 43 C 12 Y -0.000086 -0.000001 0.000000 -0.000500 -0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000471 0.000014 -0.000001 -0.003522 46 H 14 S 0.000471 0.000000 -0.000001 0.000014 0.000000 47 C 15 S 0.000000 -0.000000 0.000002 -0.000000 0.000000 48 C 15 S -0.000000 0.000006 -0.000179 0.000000 -0.001695 49 C 15 X -0.000000 0.000013 0.000186 0.000000 -0.002774 50 C 15 Y 0.000000 0.000001 -0.000249 0.000000 -0.002082 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.000000 0.000000 -0.000000 0.000002 0.000000 53 C 16 S 0.000006 -0.000000 0.000000 -0.000179 -0.000000 54 C 16 X 0.000013 -0.000000 0.000000 0.000186 0.000000 55 C 16 Y 0.000001 0.000000 0.000000 -0.000249 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000001 0.000001 0.000294 0.000000 0.000067 58 H 18 S 0.000001 0.000001 0.000000 0.000294 0.000000 59 H 19 S -0.000000 -0.000002 -0.000012 -0.000000 0.000092 60 H 20 S -0.000002 -0.000000 -0.000000 -0.000012 -0.000000 36 37 38 39 40 36 C 11 S 0.415034 37 C 11 X 0.000000 0.295502 38 C 11 Y -0.000000 -0.000000 0.335999 39 C 11 Z 0.000000 0.000000 0.000000 0.374209 40 C 12 S -0.000000 -0.000000 -0.000000 0.000000 1.034272 41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.025556 42 C 12 X 0.000000 0.000000 0.000000 0.000000 -0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.070655 0.006438 0.122093 0.000000 0.000000 46 H 14 S -0.000000 -0.000000 0.000000 0.000000 -0.003522 47 C 15 S -0.001722 -0.002505 -0.002301 0.000000 0.000000 48 C 15 S 0.016432 0.029371 0.029936 0.000000 -0.000000 49 C 15 X 0.036266 0.007691 0.036323 0.000000 0.000000 50 C 15 Y 0.025727 0.033475 0.000955 0.000000 -0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.068125 0.000000 52 C 16 S -0.000000 -0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 -0.001695 54 C 16 X -0.000000 -0.000000 -0.000000 0.000000 -0.002774 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 -0.002082 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.003537 -0.000863 -0.007854 0.000000 0.000000 58 H 18 S -0.000000 -0.000000 -0.000000 0.000000 0.000067 59 H 19 S -0.005222 -0.006616 -0.000212 0.000000 -0.000000 60 H 20 S 0.000000 -0.000000 -0.000000 0.000000 0.000092 41 42 43 44 45 41 C 12 S 0.415034 42 C 12 X 0.000000 0.295502 43 C 12 Y -0.000000 -0.000000 0.335999 44 C 12 Z 0.000000 0.000000 0.000000 0.374210 45 H 13 S -0.000000 -0.000000 0.000000 0.000000 0.269995 46 H 14 S 0.070655 0.006438 0.122093 0.000000 0.000000 47 C 15 S -0.000000 -0.000000 0.000000 0.000000 0.000095 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 -0.005414 49 C 15 X -0.000000 -0.000000 -0.000000 0.000000 -0.000549 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 -0.008257 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.001722 -0.002505 -0.002301 0.000000 -0.000000 53 C 16 S 0.016432 0.029371 0.029936 0.000000 0.000000 54 C 16 X 0.036266 0.007691 0.036323 0.000000 0.000000 55 C 16 Y 0.025727 0.033475 0.000955 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.068126 0.000000 57 H 17 S -0.000000 -0.000000 -0.000000 0.000000 0.001125 58 H 18 S -0.003537 -0.000863 -0.007854 0.000000 -0.000000 59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 -0.002960 60 H 20 S -0.005222 -0.006616 -0.000212 0.000000 -0.000000 46 47 48 49 50 46 H 14 S 0.269995 47 C 15 S -0.000000 1.034316 48 C 15 S 0.000000 -0.025217 0.406642 49 C 15 X 0.000000 0.000000 0.000000 0.328805 50 C 15 Y 0.000000 0.000000 0.000000 -0.000000 0.328142 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000095 -0.000000 0.000000 0.000000 -0.000000 53 C 16 S -0.005414 0.000000 -0.000000 -0.000000 0.000000 54 C 16 X -0.000549 0.000000 -0.000000 -0.000000 0.000000 55 C 16 Y -0.008257 -0.000000 0.000000 0.000000 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.000000 -0.003548 0.069000 0.004036 0.124975 58 H 18 S 0.001125 0.000000 -0.000000 0.000000 0.000000 59 H 19 S -0.000000 -0.003611 0.072221 0.115355 0.012016 60 H 20 S -0.002960 -0.000000 0.000000 0.000000 -0.000000 51 52 53 54 55 51 C 15 Z 0.206927 52 C 16 S 0.000000 1.034316 53 C 16 S 0.000000 -0.025217 0.406642 54 C 16 X 0.000000 0.000000 0.000000 0.328805 55 C 16 Y 0.000000 0.000000 -0.000000 -0.000000 0.328142 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.003548 0.069000 0.004036 0.124975 59 H 19 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 60 H 20 S 0.000000 -0.003611 0.072221 0.115355 0.012016 56 57 58 59 60 56 C 16 Z 0.206928 57 H 17 S 0.000000 0.272702 58 H 18 S 0.000000 -0.000000 0.272702 59 H 19 S 0.000000 -0.010905 0.000000 0.263674 60 H 20 S 0.000000 0.000000 -0.010905 -0.000000 0.263674 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. 1 C 2.863451 2.855537 2 C 2.863452 2.855537 3 C 3.010172 2.988965 4 C 3.010168 2.988962 5 C 3.007693 2.986426 6 C 3.007697 2.986429 7 H 0.435644 0.459914 8 H 0.435644 0.459914 9 H 0.437495 0.461102 10 H 0.437495 0.461101 11 C 3.041527 3.014421 12 C 3.041530 3.014424 13 H 0.435692 0.460273 14 H 0.435691 0.460273 15 C 2.890570 2.850905 16 C 2.890572 2.850907 17 H 0.443190 0.464468 18 H 0.443190 0.464467 19 H 0.434563 0.457988 20 H 0.434563 0.457988 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.214703 0.204747 2 C 0.214703 0.204746 3 C 0.021490 0.024716 4 C 0.021491 0.024717 5 C 0.028697 0.031445 6 C 0.028696 0.031444 7 H -0.001352 -0.000985 8 H -0.001352 -0.000985 9 H -0.001627 -0.001178 10 H -0.001627 -0.001178 11 C -0.040486 -0.029847 12 C -0.040488 -0.029849 13 H 0.001407 0.001070 14 H 0.001407 0.001070 15 C 0.304123 0.289396 16 C 0.304122 0.289394 17 H -0.013288 -0.009518 18 H -0.013288 -0.009518 19 H -0.013667 -0.009842 20 H -0.013667 -0.009842 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99073 1.98532 2 C 1 S 1.14802 1.04198 3 C 1 X 0.96247 1.00236 4 C 1 Y 0.96900 1.01770 5 C 1 Z 0.87138 0.86845 6 C 2 S 1.99073 1.98532 7 C 2 S 1.14803 1.04198 8 C 2 X 0.96248 1.00236 9 C 2 Y 0.96900 1.01770 10 C 2 Z 0.87138 0.86845 11 C 3 S 1.99078 1.98567 12 C 3 S 1.15124 1.03314 13 C 3 X 0.95765 1.01166 14 C 3 Y 1.00832 1.03707 15 C 3 Z 0.93385 0.93510 16 C 4 S 1.99078 1.98567 17 C 4 S 1.15124 1.03314 18 C 4 X 0.95765 1.01166 19 C 4 Y 1.00832 1.03707 20 C 4 Z 0.93385 0.93510 21 C 5 S 1.99075 1.98563 22 C 5 S 1.14909 1.03081 23 C 5 X 0.98474 1.02820 24 C 5 Y 0.98416 1.02327 25 C 5 Z 0.93535 0.93638 26 C 6 S 1.99075 1.98563 27 C 6 S 1.14909 1.03081 28 C 6 X 0.98474 1.02820 29 C 6 Y 0.98416 1.02327 30 C 6 Z 0.93535 0.93638 31 H 7 S 0.86994 0.91884 32 H 8 S 0.86994 0.91884 33 H 9 S 0.87336 0.92102 34 H 10 S 0.87336 0.92102 35 C 11 S 1.99090 1.98575 36 C 11 S 1.15447 1.03593 37 C 11 X 0.92713 0.98104 38 C 11 Y 1.03114 1.05755 39 C 11 Z 0.93893 0.93873 40 C 12 S 1.99090 1.98575 41 C 12 S 1.15447 1.03593 42 C 12 X 0.92713 0.98104 43 C 12 Y 1.03114 1.05755 44 C 12 Z 0.93893 0.93873 45 H 13 S 0.87279 0.92162 46 H 14 S 0.87279 0.92162 47 C 15 S 1.99116 1.98647 48 C 15 S 1.19459 1.04897 49 C 15 X 1.04092 1.06994 50 C 15 Y 1.03810 1.06448 51 C 15 Z 0.82049 0.82134 52 C 16 S 1.99116 1.98647 53 C 16 S 1.19459 1.04897 54 C 16 X 1.04092 1.06994 55 C 16 Y 1.03810 1.06448 56 C 16 Z 0.82049 0.82134 57 H 17 S 0.87309 0.91942 58 H 18 S 0.87309 0.91942 59 H 19 S 0.85546 0.90613 60 H 20 S 0.85546 0.90613 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7319424 2 -0.0101398 4.7319448 3 0.4755278 -0.0282592 4.7781621 4 -0.0282590 0.4755275 -0.0125691 4.7781557 5 -0.0280499 0.4734356 0.5261849 -0.0360166 4.7764314 6 0.4734358 -0.0280498 -0.0360164 0.5261847 -0.0119023 7 -0.0256919 0.0014982 0.3936469 0.0000433 -0.0246193 8 0.0014982 -0.0256919 0.0000433 0.3936469 0.0015221 9 0.0015019 -0.0250896 -0.0248240 0.0015268 0.3934790 10 -0.0250896 0.0015019 0.0015268 -0.0248240 0.0000352 11 0.0000045 0.4269618 0.0008473 -0.0291555 -0.0243120 12 0.4269617 0.0000045 -0.0291556 0.0008473 0.0009147 13 -0.0000008 -0.0261472 -0.0000200 -0.0040795 0.0011296 14 -0.0261472 -0.0000008 -0.0040795 -0.0000200 0.0000246 15 -0.0000003 -0.0232797 0.0000086 0.0008294 -0.0037328 16 -0.0232798 -0.0000003 0.0008294 0.0000086 -0.0000100 17 -0.0000003 -0.0041038 -0.0000166 0.0000144 -0.0004435 18 -0.0041037 -0.0000003 0.0000144 -0.0000166 -0.0000005 19 0.0000000 0.0014951 0.0000002 -0.0000172 0.0000129 20 0.0014951 0.0000000 -0.0000172 0.0000002 0.0000001 6 7 8 9 10 6 4.7764376 7 0.0015221 0.5312683 8 -0.0246193 0.0000024 0.5312687 9 0.0000352 -0.0043731 -0.0000387 0.5344949 10 0.3934789 -0.0000387 -0.0043732 0.0000025 0.5344945 11 0.0009147 -0.0000158 -0.0042912 -0.0034547 -0.0000164 12 -0.0243120 -0.0042912 -0.0000158 -0.0000164 -0.0034547 13 0.0000246 0.0000004 0.0009424 0.0000269 -0.0000019 14 0.0011296 0.0009424 0.0000004 -0.0000019 0.0000269 15 -0.0000100 0.0000002 0.0000405 -0.0004847 0.0000001 16 -0.0037328 0.0000405 0.0000002 0.0000001 -0.0004847 17 -0.0000005 0.0000026 0.0000014 0.0006037 0.0000000 18 -0.0004435 0.0000014 0.0000026 0.0000000 0.0006037 19 0.0000001 -0.0000000 -0.0000032 -0.0000235 -0.0000000 20 0.0000129 -0.0000032 -0.0000000 -0.0000000 -0.0000235 11 12 13 14 15 11 4.7644200 12 0.0000001 4.7644243 13 0.3920050 -0.0000000 0.5411247 14 -0.0000000 0.3920049 0.0000000 0.5411239 15 0.5672631 0.0000000 -0.0285997 0.0000000 4.7953057 16 0.0000000 0.5672633 0.0000000 -0.0285997 0.0000000 17 -0.0245142 -0.0000000 0.0022497 -0.0000000 0.3874673 18 -0.0000000 -0.0245143 -0.0000000 0.0022497 0.0000000 19 -0.0240878 0.0000000 -0.0058633 -0.0000000 0.3904556 20 0.0000000 -0.0240878 -0.0000000 -0.0058633 0.0000000 16 17 18 19 20 16 4.7953086 17 0.0000000 0.5336633 18 0.3874673 -0.0000000 0.5336627 19 0.0000000 -0.0218310 0.0000000 0.5153215 20 0.3904556 0.0000000 -0.0218310 -0.0000000 0.5153209 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.941605 5.915820 1 C 5.941605 0.058395 5.915820 0.084180 2 C 5.941607 5.915821 2 C 5.941607 0.058393 5.915821 0.084179 3 C 6.041834 6.002645 3 C 6.041834 -0.041834 6.002645 -0.002645 4 C 6.041827 6.002640 4 C 6.041827 -0.041827 6.002640 -0.002640 5 C 6.044083 6.004296 5 C 6.044083 -0.044083 6.004296 -0.004296 6 C 6.044089 6.004301 6 C 6.044089 -0.044089 6.004301 -0.004301 7 H 0.869935 0.918844 7 H 0.869935 0.130065 0.918844 0.081156 8 H 0.869936 0.918844 8 H 0.869936 0.130064 0.918844 0.081156 9 H 0.873364 0.921025 9 H 0.873364 0.126636 0.921025 0.078975 10 H 0.873364 0.921024 10 H 0.873364 0.126636 0.921024 0.078976 11 C 6.042569 5.998995 11 C 6.042569 -0.042569 5.998995 0.001005 12 C 6.042573 5.998998 12 C 6.042573 -0.042573 5.998998 0.001002 13 H 0.872791 0.921616 13 H 0.872791 0.127209 0.921616 0.078384 14 H 0.872790 0.921615 14 H 0.872790 0.127210 0.921615 0.078385 15 C 6.085263 5.991206 15 C 6.085263 -0.085263 5.991206 0.008794 16 C 6.085266 5.991209 16 C 6.085266 -0.085266 5.991209 0.008791 17 H 0.873092 0.919417 17 H 0.873092 0.126908 0.919417 0.080583 18 H 0.873092 0.919417 18 H 0.873092 0.126908 0.919417 0.080583 19 H 0.855459 0.906134 19 H 0.855459 0.144541 0.906134 0.093866 20 H 0.855459 0.906134 20 H 0.855459 0.144541 0.906134 0.093866 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.823 0.050 1 3 1.396 1.272 1 6 1.395 1.272 1 12 1.496 1.154 1 16 2.514 0.058 2 4 1.396 1.272 2 5 1.395 1.272 2 11 1.496 1.154 2 15 2.514 0.058 3 4 2.755 0.073 3 5 1.382 1.551 3 7 1.083 0.953 4 6 1.382 1.551 4 8 1.083 0.953 5 6 2.767 0.075 5 9 1.081 0.952 6 10 1.081 0.952 11 13 1.084 0.950 11 15 1.314 1.727 12 14 1.084 0.950 12 16 1.314 1.727 15 17 1.080 0.957 15 19 1.081 0.955 16 18 1.080 0.957 16 20 1.081 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.962 3.925 0.037 2 C 3.962 3.925 0.037 3 C 3.961 3.961 0.001 4 C 3.961 3.961 0.001 5 C 3.963 3.962 0.001 6 C 3.963 3.962 0.001 7 H 0.983 0.983 0.000 8 H 0.983 0.983 0.000 9 H 0.984 0.984 0.000 10 H 0.984 0.984 0.000 11 C 3.960 3.959 0.001 12 C 3.960 3.959 0.001 13 H 0.984 0.984 0.000 14 H 0.984 0.984 0.000 15 C 3.916 3.845 0.071 16 C 3.916 3.845 0.071 17 H 0.984 0.984 0.000 18 H 0.984 0.984 0.000 19 H 0.979 0.979 0.000 20 H 0.979 0.979 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- ---------------------- SPIN DENSITY INTEGRALS ATOM 1 ---------------------- 1 2 3 4 5 1 C 1 S 37.735039 2 C 1 S 1.324129 0.046464 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.001776 0.000062 0.000000 0.000000 0.000000 8 C 2 X -0.004939 -0.000173 0.000000 0.000000 0.000000 9 C 2 Y 0.000784 0.000028 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.222541 0.007809 0.000000 0.000000 0.000000 13 C 3 X -0.238528 -0.008370 0.000000 0.000000 0.000000 14 C 3 Y -0.281750 -0.009887 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.009689 0.000340 0.000000 0.000000 0.000000 18 C 4 X -0.018235 -0.000640 0.000000 0.000000 0.000000 19 C 4 Y 0.014582 0.000512 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.009425 0.000331 0.000000 0.000000 0.000000 23 C 5 X -0.021325 -0.000748 0.000000 0.000000 0.000000 24 C 5 Y -0.008011 -0.000281 0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.222931 0.007823 0.000000 0.000000 0.000000 28 C 6 X -0.137988 -0.004842 0.000000 0.000000 0.000000 29 C 6 Y 0.343092 0.012039 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.032133 0.001128 0.000000 0.000000 0.000000 32 H 8 S 0.000501 0.000018 0.000000 0.000000 0.000000 33 H 9 S 0.000498 0.000017 0.000000 0.000000 0.000000 34 H 10 S 0.031504 0.001105 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000002 -0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.173415 0.006085 0.000000 0.000000 0.000000 42 C 12 X 0.284700 0.009990 0.000000 0.000000 0.000000 43 C 12 Y -0.055928 -0.001963 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.029404 0.001032 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 0.000000 0.000000 0.000000 50 C 15 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.006571 0.000231 0.000000 0.000000 0.000000 54 C 16 X 0.016021 0.000562 0.000000 0.000000 0.000000 55 C 16 Y 0.003878 0.000136 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.004308 0.000151 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000330 0.000012 0.000000 0.000000 0.000000 6 7 8 9 10 6 C 2 S 0.000000 7 C 2 S 0.000000 0.000000 8 C 2 X 0.000000 -0.000000 0.000001 9 C 2 Y 0.000000 0.000000 -0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 -0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000010 -0.000029 0.000005 0.000000 13 C 3 X 0.000000 -0.000011 0.000031 -0.000005 0.000000 14 C 3 Y 0.000000 -0.000013 0.000037 -0.000006 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 -0.000001 0.000000 0.000000 18 C 4 X 0.000000 -0.000001 0.000002 -0.000000 0.000000 19 C 4 Y 0.000000 0.000001 -0.000002 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 -0.000001 0.000000 0.000000 23 C 5 X 0.000000 -0.000001 0.000003 -0.000000 0.000000 24 C 5 Y 0.000000 -0.000000 0.000001 -0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 -0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000010 -0.000029 0.000005 0.000000 28 C 6 X 0.000000 -0.000006 0.000018 -0.000003 0.000000 29 C 6 Y 0.000000 0.000016 -0.000045 0.000007 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000002 -0.000004 0.000001 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000001 -0.000004 0.000001 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 0.000000 0.000000 37 C 11 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 -0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000008 -0.000023 0.000004 0.000000 42 C 12 X 0.000000 0.000013 -0.000037 0.000006 0.000000 43 C 12 Y 0.000000 -0.000003 0.000007 -0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000001 -0.000004 0.000001 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 0.000000 49 C 15 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 0.000000 -0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000001 0.000000 0.000000 54 C 16 X 0.000000 0.000001 -0.000002 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000001 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000001 0.000000 0.000000 59 H 19 S 0.000000 0.000000 -0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 11 12 13 14 15 11 C 3 S 0.000000 12 C 3 S 0.000000 0.001312 13 C 3 X -0.000000 -0.001407 0.001508 14 C 3 Y -0.000000 -0.001662 0.001781 0.002104 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000057 -0.000061 -0.000072 0.000000 18 C 4 X -0.000000 -0.000108 0.000115 0.000136 0.000000 19 C 4 Y 0.000000 0.000086 -0.000092 -0.000109 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000056 -0.000060 -0.000070 0.000000 23 C 5 X -0.000000 -0.000126 0.000135 0.000159 0.000000 24 C 5 Y -0.000000 -0.000047 0.000051 0.000060 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 6 S 0.000000 0.001315 -0.001409 -0.001665 0.000000 28 C 6 X -0.000000 -0.000814 0.000872 0.001030 0.000000 29 C 6 Y 0.000000 0.002023 -0.002169 -0.002562 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000190 -0.000203 -0.000240 0.000000 32 H 8 S 0.000000 0.000003 -0.000003 -0.000004 0.000000 33 H 9 S 0.000000 0.000003 -0.000003 -0.000004 0.000000 34 H 10 S 0.000000 0.000186 -0.000199 -0.000235 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 37 C 11 X -0.000000 -0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 41 C 12 S 0.000000 0.001023 -0.001096 -0.001295 0.000000 42 C 12 X 0.000000 0.001679 -0.001800 -0.002126 0.000000 43 C 12 Y -0.000000 -0.000330 0.000354 0.000418 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 46 H 14 S 0.000000 0.000173 -0.000186 -0.000220 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 49 C 15 X 0.000000 -0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000039 -0.000042 -0.000049 0.000000 54 C 16 X 0.000000 0.000094 -0.000101 -0.000120 0.000000 55 C 16 Y 0.000000 0.000023 -0.000025 -0.000029 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 58 H 18 S 0.000000 0.000025 -0.000027 -0.000032 0.000000 59 H 19 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 60 H 20 S 0.000000 0.000002 -0.000002 -0.000002 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000002 18 C 4 X 0.000000 -0.000005 0.000009 19 C 4 Y 0.000000 0.000004 -0.000007 0.000006 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000002 -0.000005 0.000004 0.000000 23 C 5 X 0.000000 -0.000005 0.000010 -0.000008 0.000000 24 C 5 Y 0.000000 -0.000002 0.000004 -0.000003 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 -0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000057 -0.000108 0.000086 0.000000 28 C 6 X 0.000000 -0.000035 0.000067 -0.000053 0.000000 29 C 6 Y 0.000000 0.000088 -0.000166 0.000133 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000008 -0.000016 0.000012 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000008 -0.000015 0.000012 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 0.000000 0.000000 37 C 11 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 -0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000045 -0.000084 0.000067 0.000000 42 C 12 X 0.000000 0.000073 -0.000138 0.000110 0.000000 43 C 12 Y 0.000000 -0.000014 0.000027 -0.000022 0.000000 44 C 12 Z 0.000000 0.000000 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32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000027 0.000000 0.000000 0.000026 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000148 0.000002 0.000002 0.000145 0.000000 42 C 12 X 0.000242 0.000004 0.000004 0.000238 0.000000 43 C 12 Y -0.000048 -0.000001 -0.000001 -0.000047 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000025 0.000000 0.000000 0.000025 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 50 C 15 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000006 0.000000 0.000000 0.000005 0.000000 54 C 16 X 0.000014 0.000000 0.000000 0.000013 0.000000 55 C 16 Y 0.000003 0.000000 0.000000 0.000003 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000004 0.000000 0.000000 0.000004 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X -0.000000 0.000000 38 C 11 Y 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 -0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 -0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 -0.000000 0.000000 0.000000 0.000000 43 C 12 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 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0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000135 0.000222 -0.000044 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 0.000000 0.000000 -0.000000 50 C 15 Y -0.000000 -0.000000 0.000000 0.000000 -0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000030 0.000050 -0.000010 0.000000 0.000000 54 C 16 X 0.000074 0.000121 -0.000024 0.000000 0.000000 55 C 16 Y 0.000018 0.000029 -0.000006 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000020 0.000033 -0.000006 0.000000 0.000000 59 H 19 S 0.000000 0.000000 -0.000000 0.000000 0.000000 60 H 20 S 0.000002 0.000002 -0.000000 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.000023 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 49 C 15 X -0.000000 0.000000 -0.000000 0.000000 50 C 15 Y -0.000000 0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000005 0.000000 0.000000 -0.000000 -0.000000 54 C 16 X 0.000012 0.000000 0.000000 -0.000000 -0.000000 55 C 16 Y 0.000003 0.000000 0.000000 -0.000000 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 58 H 18 S 0.000003 0.000000 0.000000 -0.000000 -0.000000 59 H 19 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 60 H 20 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000001 54 C 16 X 0.000000 0.000000 0.000003 0.000007 55 C 16 Y 0.000000 0.000000 0.000001 0.000002 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 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16 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000001 0.000002 -0.000002 0.000000 58 H 18 S 0.000000 0.000000 0.000000 -0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 -0.000000 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.001312 18 C 4 X 0.000000 0.001407 0.001508 19 C 4 Y 0.000000 0.001662 0.001781 0.002104 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.001315 0.001409 0.001665 0.000000 23 C 5 X 0.000000 0.000814 0.000872 0.001030 0.000000 24 C 5 Y -0.000000 -0.002023 -0.002169 -0.002562 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000056 0.000060 0.000070 0.000000 28 C 6 X 0.000000 0.000126 0.000135 0.000159 0.000000 29 C 6 Y 0.000000 0.000047 0.000051 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13 S 0.000000 0.000174 0.000108 -0.000267 0.000000 46 H 14 S 0.000000 0.000000 0.000000 -0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000039 0.000024 -0.000060 0.000000 49 C 15 X -0.000000 -0.000095 -0.000059 0.000146 0.000000 50 C 15 Y -0.000000 -0.000023 -0.000014 0.000035 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 -0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 -0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000025 0.000016 -0.000039 0.000000 58 H 18 S 0.000000 0.000000 0.000000 -0.000000 0.000000 59 H 19 S 0.000000 0.000002 0.000001 -0.000003 0.000000 60 H 20 S 0.000000 0.000000 0.000000 -0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.000002 28 C 6 X 0.000000 0.000005 0.000012 29 C 6 Y 0.000000 0.000002 0.000005 0.000002 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000008 0.000018 0.000007 0.000000 33 H 9 S 0.000000 0.000008 0.000018 0.000007 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000043 0.000098 0.000037 0.000000 37 C 11 X 0.000000 -0.000071 -0.000161 -0.000060 0.000000 38 C 11 Y 0.000000 0.000014 0.000032 0.000012 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 -0.000000 -0.000000 -0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000007 0.000017 0.000006 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000002 0.000004 0.000001 0.000000 49 C 15 X 0.000000 -0.000004 -0.000009 -0.000003 0.000000 50 C 15 Y 0.000000 -0.000001 -0.000002 -0.000001 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000001 0.000002 0.000001 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.000027 33 H 9 S 0.000000 0.000027 0.000026 34 H 10 S 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000002 0.000148 0.000145 0.000002 0.000000 37 C 11 X -0.000004 -0.000242 -0.000238 -0.000004 -0.000000 38 C 11 Y 0.000001 0.000048 0.000047 0.000001 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000025 0.000025 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000006 0.000005 0.000000 0.000000 49 C 15 X -0.000000 -0.000014 -0.000013 -0.000000 -0.000000 50 C 15 Y -0.000000 -0.000003 -0.000003 -0.000000 -0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 17 C 4 S 0.000000 0.000014 0.000015 0.000018 0.000000 18 C 4 X -0.000000 -0.000014 -0.000015 -0.000018 0.000000 19 C 4 Y 0.000000 0.000036 0.000039 0.000046 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.001358 0.001456 0.001720 0.000000 23 C 5 X -0.000000 -0.002226 -0.002386 -0.002818 0.000000 24 C 5 Y 0.000000 0.000348 0.000373 0.000441 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000063 0.000067 0.000079 0.000000 28 C 6 X 0.000000 0.000024 0.000026 0.000030 0.000000 29 C 6 Y 0.000000 0.000148 0.000158 0.000187 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.002204 0.002362 0.002790 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000001 0.000000 33 H 9 S 0.000000 0.000197 0.000211 0.000249 0.000000 34 H 10 S 0.000000 0.000003 0.000003 0.000004 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000042 0.000045 0.000053 0.000000 42 C 12 X 0.000000 0.000099 0.000106 0.000126 0.000000 43 C 12 Y 0.000000 0.000033 0.000035 0.000041 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000047 0.000050 0.000059 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 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0.000000 18 C 4 X 0.000000 -0.000001 0.000001 -0.000001 0.000000 19 C 4 Y 0.000000 0.000002 -0.000003 0.000002 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 -0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000059 -0.000111 0.000089 0.000000 23 C 5 X 0.000000 -0.000097 0.000182 -0.000146 0.000000 24 C 5 Y 0.000000 0.000015 -0.000029 0.000023 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000003 -0.000005 0.000004 0.000000 28 C 6 X 0.000000 0.000001 -0.000002 0.000002 0.000000 29 C 6 Y 0.000000 0.000006 -0.000012 0.000010 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000096 -0.000181 0.000144 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000009 -0.000016 0.000013 0.000000 34 H 10 S 0.000000 0.000000 -0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 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34 H 10 S 0.000005 0.000328 0.000001 0.003726 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C 11 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000005 0.000000 0.000058 0.000000 42 C 12 X 0.000000 0.000010 0.000000 0.000116 0.000000 43 C 12 Y -0.000000 -0.000008 -0.000000 -0.000092 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000004 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 50 C 15 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000001 0.000000 0.000006 0.000000 54 C 16 X 0.000000 0.000002 0.000000 0.000018 0.000000 55 C 16 Y -0.000000 -0.000000 -0.000000 -0.000004 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000004 0.000000 0.000042 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X -0.000000 0.000000 38 C 11 Y -0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 42 C 12 X 0.000000 -0.000000 -0.000000 0.000000 0.000000 43 C 12 Y -0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 14 S 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0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 -0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 0.000000 0.000000 -0.000000 50 C 15 Y -0.000000 -0.000000 0.000000 0.000000 -0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000001 -0.000000 0.000000 0.000000 55 C 16 Y -0.000000 -0.000000 0.000000 0.000000 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000001 0.000001 -0.000001 0.000000 0.000000 59 H 19 S 0.000000 0.000000 -0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.000000 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 49 C 15 X -0.000000 0.000000 -0.000000 0.000000 50 C 15 Y -0.000000 0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 54 C 16 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 55 C 16 Y -0.000000 0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 58 H 18 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 59 H 19 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 60 H 20 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000000 -0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 -0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 -0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 -0.000000 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 ---------------------- SPIN DENSITY INTEGRALS ATOM 7 ---------------------- 1 2 3 4 5 1 C 1 S 0.000000 2 C 1 S 0.000000 0.000018 3 C 1 X 0.000000 0.000009 0.000005 4 C 1 Y 0.000000 0.000037 0.000019 0.000077 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 2 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000319 0.000167 0.000664 0.000000 13 C 3 X 0.000000 -0.000194 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0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000001 -0.000001 0.000003 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 -0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 0.000000 0.000000 37 C 11 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 -0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 -0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 -0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 0.000000 49 C 15 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 -0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 -0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 0.000000 22 C 5 S 0.000000 0.000019 23 C 5 X 0.000000 -0.000033 0.000058 24 C 5 Y 0.000000 0.000023 -0.000041 0.000029 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 -0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 -0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.002738 -0.004780 0.003363 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000010 -0.000018 0.000012 0.000000 34 H 10 S 0.000000 0.000000 -0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 0.000000 0.000000 37 C 11 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000002 -0.000004 0.000003 0.000000 42 C 12 X 0.000000 0.000005 -0.000008 0.000006 0.000000 43 C 12 Y 0.000000 0.000004 -0.000007 0.000005 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000013 -0.000023 0.000016 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 -0.000000 0.000000 0.000000 49 C 15 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 -0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 -0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000012 0.000000 0.000041 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.394694 32 H 8 S 0.000000 0.000000 33 H 9 S 0.001449 0.000000 0.000005 34 H 10 S 0.000001 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000342 0.000000 0.000001 0.000000 0.000000 42 C 12 X 0.000680 0.000000 0.000002 0.000000 0.000000 43 C 12 Y 0.000612 0.000000 0.000002 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.001862 0.000000 0.000007 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000001 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000001 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X -0.000000 0.000000 38 C 11 Y 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 -0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 -0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 -0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 -0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 0.000000 -0.000000 0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 -0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 -0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.000000 0.000000 0.000000 0.000000 41 42 43 44 45 41 C 12 S 0.000000 42 C 12 X 0.000001 0.000001 43 C 12 Y 0.000001 0.000001 0.000001 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000002 0.000003 0.000003 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 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0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000002 -0.000001 -0.000003 58 H 18 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 59 H 19 S 0.000000 0.000000 0.000014 -0.000010 -0.000027 60 H 20 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 -0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000001 0.000000 0.000007 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 ---------------------- SPIN DENSITY INTEGRALS ATOM 14 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0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 -0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 -0.000000 0.000000 0.000000 42 C 12 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 C 12 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 -0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 -0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 21 22 23 24 25 21 C 5 S 0.000000 22 C 5 S 0.000000 0.000000 23 C 5 X 0.000000 -0.000000 0.000000 24 C 5 Y 0.000000 0.000000 -0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 -0.000000 0.000000 0.000000 28 C 6 X 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 6 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 -0.000000 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0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 -0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.000000 28 C 6 X 0.000000 -0.000000 0.000000 29 C 6 Y 0.000000 0.000000 -0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 -0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 0.000000 0.000000 37 C 11 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16 Y 0.000000 0.000000 -0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.000000 31 32 33 34 35 31 H 7 S 0.000009 32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000224 0.000000 0.000000 0.000001 0.000000 42 C 12 X -0.000088 -0.000000 -0.000000 -0.000000 0.000000 43 C 12 Y 0.000379 0.000000 0.000000 0.000002 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.001862 0.000000 0.000000 0.000008 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X -0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000016 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000012 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000031 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000001 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000008 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000001 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000359 0.000000 0.000000 49 C 15 X -0.000000 -0.000000 -0.000097 -0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000615 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.002950 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000053 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 36 C 11 S 0.000023 37 C 11 X 0.000018 0.000015 38 C 11 Y 0.000044 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0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 42 C 12 X 0.000000 -0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 53 C 16 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 54 C 16 X 0.000000 0.000000 -0.000000 -0.000000 0.000000 55 C 16 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 27 28 29 30 26 C 6 S 0.000000 27 C 6 S 0.000000 0.000000 28 C 6 X 0.000000 -0.000000 0.000001 29 C 6 Y 0.000000 -0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H 8 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H 9 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 10 S 0.000000 0.000001 -0.000004 -0.000001 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 37 C 11 X 0.000000 -0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 -0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000001 -0.000004 -0.000001 0.000000 42 C 12 X 0.000000 -0.000001 0.000003 0.000000 0.000000 43 C 12 Y 0.000000 -0.000003 0.000008 0.000001 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 46 H 14 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 53 C 16 S 0.000000 0.000022 -0.000063 -0.000008 0.000000 54 C 16 X 0.000000 0.000006 -0.000017 -0.000002 0.000000 55 C 16 Y 0.000000 -0.000039 0.000107 0.000014 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 -0.000000 -0.000000 0.000000 58 H 18 S 0.000000 0.000185 -0.000515 -0.000067 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000003 -0.000009 -0.000001 0.000000 31 32 33 34 35 31 H 7 S 0.000000 32 H 8 S 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000022 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000022 0.000000 42 C 12 X -0.000000 -0.000000 -0.000000 -0.000018 0.000000 43 C 12 Y -0.000000 -0.000000 -0.000000 -0.000044 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000001 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000359 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000097 0.000000 55 C 16 Y -0.000000 -0.000000 -0.000000 -0.000615 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.002950 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000053 0.000000 36 37 38 39 40 36 C 11 S 0.000000 37 C 11 X 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 42 C 12 X 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0.000000 -0.000000 -0.000000 0.000000 0.000000 41 42 43 44 45 41 C 12 S 0.000023 42 C 12 X -0.000018 0.000015 43 C 12 Y -0.000044 0.000036 0.000086 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 14 S 0.000001 -0.000001 -0.000003 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 53 C 16 S 0.000363 -0.000293 -0.000708 0.000000 0.000000 54 C 16 X 0.000098 -0.000080 -0.000192 0.000000 0.000000 55 C 16 Y -0.000623 0.000503 0.001214 0.000000 -0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.000000 -0.000000 0.000000 0.000000 58 H 18 S 0.002989 -0.002414 -0.005826 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000054 -0.000043 -0.000104 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.000000 47 C 15 S 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 0.000000 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000023 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000006 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.000039 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000188 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000003 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.005830 54 C 16 X 0.000000 0.000000 0.001580 0.000428 55 C 16 Y 0.000000 -0.000000 -0.009999 -0.002710 0.017151 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 -0.000000 58 H 18 S 0.000000 0.000000 0.047967 0.013001 -0.082275 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000859 0.000233 -0.001474 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.394694 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.007070 0.000000 0.000127 ---------------------- SPIN DENSITY INTEGRALS ATOM 19 ---------------------- 1 2 3 4 5 1 C 1 S 0.000000 2 C 1 S 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 -0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 -0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 -0.000000 0.000000 24 C 5 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 -0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 -0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 -0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 -0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 -0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 6 C 2 S 0.000000 7 C 2 S 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000001 0.000003 0.000000 0.000000 49 C 15 X 0.000000 0.000001 0.000004 0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 -0.000001 -0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000006 0.000022 0.000002 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 11 C 3 S 0.000000 12 C 3 S 0.000000 0.000000 13 C 3 X 0.000000 0.000000 0.000000 14 C 3 Y 0.000000 0.000000 0.000000 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 4 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0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 -0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 -0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 -0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000000 -0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000000 -0.000000 0.000000 50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 -0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 -0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 16 C 4 S 0.000000 17 C 4 S 0.000000 0.000000 18 C 4 X 0.000000 0.000000 0.000000 19 C 4 Y 0.000000 0.000000 0.000000 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 5 Y 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 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0.000000 0.000000 26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 6 S 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 6 X 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 6 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 8 S 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H 9 S 0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 10 S 0.000000 0.000000 0.000000 -0.000000 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000000 0.000000 -0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 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0.000000 36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000000 0.000001 0.000000 0.000000 49 C 15 X 0.000000 0.000000 0.000002 0.000000 0.000000 50 C 15 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 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57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000029 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.001621 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.000000 52 C 16 S 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.005809 54 C 16 X 0.000000 -0.000000 -0.009663 0.016075 55 C 16 Y 0.000000 0.000000 0.002888 -0.004804 0.001436 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000858 -0.001427 0.000426 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.047882 -0.079654 0.023805 56 57 58 59 60 56 C 16 Z 0.000000 57 H 17 S 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000127 59 H 19 S 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.007070 0.000000 0.394694 SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.0248837 38.63696 38.61208 2 C 6.0 0.0248837 38.63696 38.61208 3 C 6.0 -0.0015804 38.62183 38.62341 4 C 6.0 -0.0015804 38.62183 38.62341 5 C 6.0 -0.0006143 38.61807 38.61868 6 C 6.0 -0.0006142 38.61807 38.61868 7 H 1.0 -0.0005379 0.16991 0.17045 8 H 1.0 -0.0005379 0.16991 0.17045 9 H 1.0 -0.0006370 0.17066 0.17130 10 H 1.0 -0.0006370 0.17066 0.17130 11 C 6.0 -0.0132810 38.62017 38.63345 12 C 6.0 -0.0132809 38.62017 38.63345 13 H 1.0 0.0004411 0.17189 0.17145 14 H 1.0 0.0004411 0.17189 0.17145 15 C 6.0 0.0352338 38.67020 38.63497 16 C 6.0 0.0352338 38.67020 38.63497 17 H 1.0 -0.0046797 0.16828 0.17296 18 H 1.0 -0.0046797 0.16828 0.17296 19 H 1.0 -0.0048212 0.16459 0.16941 20 H 1.0 -0.0048212 0.16459 0.16941 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000104 -0.000010 0.000000 0.000104 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 23.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.44% 721472 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Nov 30 19:57:24 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 22.929 + 0.140 = 23.69 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 1455 Nov 30 19:57 /home/kml/dvb_un_sp.F05 -rw-r--r-- 1 kml kml 8280736 Nov 30 19:57 /home/kml/dvb_un_sp.F08 -rw-r--r-- 1 kml kml 1406960 Nov 30 19:57 /home/kml/dvb_un_sp.F10 Fri Nov 30 19:57:27 CET 2012 0.0u 0.0s 0:26.28 0.0% 0+0k 16+24io 1pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_ir.out0000664000175000017500000173556212106006164020560 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host sandwi under operating system Linux at Tue Apr 4 16:23:45 BST 2006 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda6 28834716 5128808 22241184 19% / Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/no228/Tools/gamess/gamess/gamess.01.x dvb_ir ****************************************************** * GAMESS VERSION = 22 FEB 2006 (R2) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Tue Apr 4 16:23:45 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $DATA INPUT CARD>divinylbenzene INPUT CARD>cnh 2 INPUT CARD> INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000 INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000 INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000 INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000 INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000 INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000 INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000 INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000 INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000 INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000 INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000 INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000 INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000 INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000 INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000 INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000 INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000 INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000 INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F GRID-BASED DFT OPTIONS ---------------------- DFTTYP=B3LYP QOP = 0.000 PFTYP =NONE NRAD = 96 NTHE = 12 NPHI = 24 NRAD0 = 96 NTHE0 = 12 NPHI0 = 24 SWOFF= 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 RUN TITLE --------- divinylbenzene THE POINT GROUP OF THE MOLECULE IS CNH THE ORDER OF THE PRINCIPAL AXIS IS 2 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 109.440 IYY= 736.960 IZZ= 846.400 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -2.6723873767 0.4474975755 0.0000000000 C 6.0 2.6723873767 -0.4474975755 0.0000000000 C 6.0 -0.9240960654 2.4882983238 0.0000000000 C 6.0 0.9240960654 -2.4882983238 0.0000000000 C 6.0 1.6903153450 2.0537513083 0.0000000000 C 6.0 -1.6903153450 -2.0537513083 0.0000000000 H 1.0 -1.6414811999 4.4367028535 0.0000000000 H 1.0 1.6414811999 -4.4367028535 0.0000000000 H 1.0 2.9988792133 3.6616122240 0.0000000000 H 1.0 -2.9988792133 -3.6616122240 0.0000000000 C 6.0 5.4464326291 -1.0100734457 0.0000000000 C 6.0 -5.4464326291 1.0100734457 0.0000000000 H 1.0 5.9203094679 -3.0359538093 0.0000000000 H 1.0 -5.9203094679 3.0359538093 0.0000000000 C 6.0 7.3354999945 0.6882242783 0.0000000000 C 6.0 -7.3354999945 -0.6882242783 0.0000000000 H 1.0 6.9947119163 2.7310867941 0.0000000000 H 1.0 -6.9947119163 -2.7310867941 0.0000000000 H 1.0 9.3199827904 0.0909969393 0.0000000000 H 1.0 -9.3199827904 -0.0909969393 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 19 H 6.3488929 3.5292791 5.5673925 4.6478418 20 H 3.5292791 6.3488929 4.6478418 5.5673925 C C H H 1 C 2.4601465 * 1.4219724 * 2.1803468 * 3.4483878 2 C 1.4219724 * 2.4601465 * 3.4483878 2.1803468 * 3 C 1.4024673 * 2.4375094 * 1.0987180 * 3.9079598 4 C 2.4375094 * 1.4024673 * 3.9079598 1.0987180 * 5 C 0.0000000 2.8151156 * 2.1676463 * 3.4346979 6 C 2.8151156 * 0.0000000 3.4346979 2.1676463 * 7 H 2.1676463 * 3.4346979 0.0000000 5.0066760 8 H 3.4346979 2.1676463 * 5.0066760 0.0000000 9 H 1.0970134 * 3.9121171 2.4895925 * 4.3452263 10 H 3.9121171 1.0970134 * 4.3452263 2.4895925 * 11 C 2.5650329 * 3.8167745 4.7303206 2.7096482 * 12 C 3.8167745 2.5650329 * 2.7096482 * 4.7303206 13 H 3.5020960 4.0607702 5.6257609 2.3825009 * 14 H 4.0607702 3.5020960 2.3825009 * 5.6257609 15 C 3.0734574 4.9917930 5.1479260 4.0538821 16 C 4.9917930 3.0734574 4.0538821 5.1479260 17 H 2.8297580 * 5.2472500 4.6583518 4.7341194 18 H 5.2472500 2.8297580 * 4.7341194 4.6583518 19 H 4.1689036 5.9359114 6.2397796 4.7170877 20 H 5.9359114 4.1689036 4.7170877 6.2397796 H H C C 1 C 3.4495619 2.1813005 * 4.3649827 1.4978445 * 2 C 2.1813005 * 3.4495619 1.4978445 * 4.3649827 3 C 2.1668113 * 3.4346060 3.8460026 2.5177204 * 4 C 3.4346060 2.1668113 * 2.5177204 * 3.8460026 5 C 1.0970134 * 3.9121171 2.5650329 * 3.8167745 6 C 3.9121171 1.0970134 * 3.8167745 2.5650329 * 7 H 2.4895925 * 4.3452263 4.7303206 2.7096482 * 8 H 4.3452263 2.4895925 * 2.7096482 * 4.7303206 9 H 0.0000000 5.0091238 2.7908853 * 4.6841588 10 H 5.0091238 0.0000000 4.6841588 2.7908853 * 11 C 2.7908853 * 4.6841588 0.0000000 5.8625462 12 C 4.6841588 2.7908853 * 5.8625462 0.0000000 13 H 3.8666944 4.7314298 1.1009876 * 6.3847195 14 H 4.7314298 3.8666944 6.3847195 1.1009876 * 15 C 2.7824518 * 5.9334073 1.3442342 * 6.7660519 16 C 5.9334073 2.7824518 * 6.7660519 1.3442342 * 17 H 2.1710819 * 6.2778013 2.1425765 * 6.6462633 18 H 6.2778013 2.1710819 * 6.6462633 2.1425765 * 19 H 3.8417555 6.8146121 2.1309980 * 7.8291721 20 H 6.8146121 3.8417555 7.8291721 2.1309980 * H H C C 1 C 4.9064997 2.1977811 * 5.2974782 2.5397467 * 2 C 2.1977811 * 4.9064997 2.5397467 * 5.2974782 3 C 4.6544515 2.6597185 * 4.4733852 3.7863509 4 C 2.6597185 * 4.6544515 3.7863509 4.4733852 5 C 3.5020960 4.0607702 3.0734574 4.9917930 6 C 4.0607702 3.5020960 4.9917930 3.0734574 7 H 5.6257609 2.3825009 * 5.1479260 4.0538821 8 H 2.3825009 * 5.6257609 4.0538821 5.1479260 9 H 3.8666944 4.7314298 2.7824518 * 5.9334073 10 H 4.7314298 3.8666944 5.9334073 2.7824518 * 11 C 1.1009876 * 6.3847195 1.3442342 * 6.7660519 12 C 6.3847195 1.1009876 * 6.7660519 1.3442342 * 13 H 0.0000000 7.0416040 2.1082429 * 7.1238406 14 H 7.0416040 0.0000000 7.1238406 2.1082429 * 15 C 2.1082429 * 7.1238406 0.0000000 7.7976535 16 C 7.1238406 2.1082429 * 7.7976535 0.0000000 17 H 3.1042955 6.8362394 1.0959750 * 7.7961057 18 H 6.8362394 3.1042955 7.7961057 1.0959750 * 19 H 2.4442948 * 8.2140051 1.0966683 * 8.8233430 20 H 8.2140051 2.4442948 * 8.8233430 1.0966683 * H H H H 1 C 5.2564002 2.8391673 * 6.3488929 3.5292791 2 C 2.8391673 * 5.2564002 3.5292791 6.3488929 3 C 4.1924221 4.2365376 5.5673925 4.6478418 4 C 4.2365376 4.1924221 4.6478418 5.5673925 5 C 2.8297580 * 5.2472500 4.1689036 5.9359114 6 C 5.2472500 2.8297580 * 5.9359114 4.1689036 7 H 4.6583518 4.7341194 6.2397796 4.7170877 8 H 4.7341194 4.6583518 4.7170877 6.2397796 9 H 2.1710819 * 6.2778013 3.8417555 6.8146121 10 H 6.2778013 2.1710819 * 6.8146121 3.8417555 11 C 2.1425765 * 6.6462633 2.1309980 * 7.8291721 12 C 6.6462633 2.1425765 * 7.8291721 2.1309980 * 13 H 3.1042955 6.8362394 2.4442948 * 8.2140051 14 H 6.8362394 3.1042955 8.2140051 2.4442948 * 15 C 1.0959750 * 7.7961057 1.0966683 * 8.8233430 16 C 7.7961057 1.0959750 * 8.8233430 1.0966683 * 17 H 0.0000000 7.9471662 1.8616933 * 8.7615745 18 H 7.9471662 0.0000000 8.7615745 1.8616933 * 19 H 1.8616933 * 8.7615745 0.0000000 9.8643159 20 H 8.7615745 1.8616933 * 9.8643159 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 3 S 1 71.6168373 0.154328967295 3 S 2 13.0450963 0.535328142282 3 S 3 3.5305122 0.444634542185 4 L 4 2.9412494 -0.099967229187 0.155916274999 4 L 5 0.6834831 0.399512826089 0.607683718598 4 L 6 0.2222899 0.700115468880 0.391957393099 C 7 S 7 71.6168373 0.154328967295 7 S 8 13.0450963 0.535328142282 7 S 9 3.5305122 0.444634542185 8 L 10 2.9412494 -0.099967229187 0.155916274999 8 L 11 0.6834831 0.399512826089 0.607683718598 8 L 12 0.2222899 0.700115468880 0.391957393099 C 11 S 13 71.6168373 0.154328967295 11 S 14 13.0450963 0.535328142282 11 S 15 3.5305122 0.444634542185 12 L 16 2.9412494 -0.099967229187 0.155916274999 12 L 17 0.6834831 0.399512826089 0.607683718598 12 L 18 0.2222899 0.700115468880 0.391957393099 H 14 S 19 3.4252509 0.154328967295 14 S 20 0.6239137 0.535328142282 14 S 21 0.1688554 0.444634542185 H 16 S 22 3.4252509 0.154328967295 16 S 23 0.6239137 0.535328142282 16 S 24 0.1688554 0.444634542185 C 19 S 25 71.6168373 0.154328967295 19 S 26 13.0450963 0.535328142282 19 S 27 3.5305122 0.444634542185 20 L 28 2.9412494 -0.099967229187 0.155916274999 20 L 29 0.6834831 0.399512826089 0.607683718598 20 L 30 0.2222899 0.700115468880 0.391957393099 H 22 S 31 3.4252509 0.154328967295 22 S 32 0.6239137 0.535328142282 22 S 33 0.1688554 0.444634542185 C 25 S 34 71.6168373 0.154328967295 25 S 35 13.0450963 0.535328142282 25 S 36 3.5305122 0.444634542185 26 L 37 2.9412494 -0.099967229187 0.155916274999 26 L 38 0.6834831 0.399512826089 0.607683718598 26 L 39 0.2222899 0.700115468880 0.391957393099 H 28 S 40 3.4252509 0.154328967295 28 S 41 0.6239137 0.535328142282 28 S 42 0.1688554 0.444634542185 H 30 S 43 3.4252509 0.154328967295 30 S 44 0.6239137 0.535328142282 30 S 45 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 70 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 TOTAL NUMBER OF ATOMS = 20 THE NUCLEAR REPULSION ENERGY IS 445.9370123699 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =CART PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 3 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 25 AU = 5 BU = 25 BG = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 C 1 S 1.000000 2 C 1 S 0.248362 1.000000 3 C 1 X 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 C 2 S 0.000000 0.000303 0.000814 -0.000136 0.000000 7 C 2 S 0.000303 0.021870 0.035244 -0.005902 0.000000 8 C 2 X -0.000814 -0.035244 -0.052682 0.010215 0.000000 9 C 2 Y 0.000136 0.005902 0.010215 0.006607 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.008318 11 C 3 S 0.000001 0.035571 0.038393 0.044817 0.000000 12 C 3 S 0.035571 0.353710 0.247141 0.288491 0.000000 13 C 3 X -0.038393 -0.247141 -0.020320 -0.262610 0.000000 14 C 3 Y -0.044817 -0.288491 -0.262610 -0.101898 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.204650 16 C 4 S 0.000000 0.001586 0.002876 -0.002347 0.000000 17 C 4 S 0.001586 0.056188 0.064682 -0.052800 0.000000 18 C 4 X -0.002876 -0.064682 -0.058660 0.066910 0.000000 19 C 4 Y 0.002347 0.052800 0.066910 -0.031311 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.023307 21 C 5 S 0.000000 0.001566 0.003444 0.001268 0.000000 22 C 5 S 0.001566 0.055779 0.077848 0.028662 0.000000 23 C 5 X -0.003444 -0.077848 -0.096456 -0.044025 0.000000 24 C 5 Y -0.001268 -0.028662 -0.044025 0.006910 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.023119 26 C 6 S 0.000001 0.035577 0.021571 -0.054940 0.000000 27 C 6 S 0.035577 0.353743 0.138843 -0.353620 0.000000 28 C 6 X -0.021571 -0.138843 0.133677 0.180827 0.000000 29 C 6 Y 0.054940 0.353620 0.180827 -0.255874 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.204675 31 H 7 S 0.005093 0.093008 0.030196 0.116846 0.000000 32 H 8 S 0.000080 0.005902 0.006517 -0.007378 0.000000 33 H 9 S 0.000079 0.005884 0.008541 0.004840 0.000000 34 H 10 S 0.005080 0.092845 -0.009544 -0.120122 0.000000 35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 11 S 0.000000 0.000260 0.000566 -0.000102 0.000000 37 C 11 X 0.000000 -0.000566 -0.001167 0.000224 0.000000 38 C 11 Y 0.000000 0.000102 0.000224 0.000043 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000083 40 C 12 S 0.000000 0.029550 -0.048306 0.009796 0.000000 41 C 12 S 0.029550 0.317606 -0.344966 0.069959 0.000000 42 C 12 X 0.048306 0.344966 -0.300232 0.096966 0.000000 43 C 12 Y -0.009796 -0.069959 0.096966 0.158241 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.177906 45 H 13 S 0.000000 0.000082 0.000163 -0.000066 0.000000 46 H 14 S 0.004869 0.090067 -0.091769 0.073136 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 48 C 15 S 0.000000 0.000007 0.000019 0.000000 0.000000 49 C 15 X 0.000000 -0.000019 -0.000048 -0.000001 0.000000 50 C 15 Y 0.000000 0.000000 -0.000001 0.000002 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000002 52 C 16 S 0.000000 0.001159 -0.002722 -0.000663 0.000000 53 C 16 S 0.001159 0.046884 -0.069070 -0.016822 0.000000 54 C 16 X 0.002722 0.069070 -0.092295 -0.027126 0.000000 55 C 16 Y 0.000663 0.016822 -0.027126 0.012475 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.019082 57 H 17 S 0.000000 0.000024 0.000053 0.000013 0.000000 58 H 18 S 0.000741 0.024680 -0.029719 -0.021855 0.000000 59 H 19 S 0.000000 0.000000 0.000001 0.000000 0.000000 60 H 20 S 0.000058 0.004808 -0.008106 -0.000657 0.000000 6 7 8 9 10 6 C 2 S 1.000000 7 C 2 S 0.248362 1.000000 8 C 2 X 0.000000 0.000000 1.000000 9 C 2 Y 0.000000 0.000000 0.000000 1.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 11 C 3 S 0.000000 0.001586 -0.002876 0.002347 0.000000 12 C 3 S 0.001586 0.056188 -0.064682 0.052800 0.000000 13 C 3 X 0.002876 0.064682 -0.058660 0.066910 0.000000 14 C 3 Y -0.002347 -0.052800 0.066910 -0.031311 0.000000 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.023307 16 C 4 S 0.000001 0.035571 -0.038393 -0.044817 0.000000 17 C 4 S 0.035571 0.353710 -0.247141 -0.288491 0.000000 18 C 4 X 0.038393 0.247141 -0.020320 -0.262610 0.000000 19 C 4 Y 0.044817 0.288491 -0.262610 -0.101898 0.000000 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.204650 21 C 5 S 0.000001 0.035577 -0.021571 0.054940 0.000000 22 C 5 S 0.035577 0.353743 -0.138843 0.353620 0.000000 23 C 5 X 0.021571 0.138843 0.133677 0.180827 0.000000 24 C 5 Y -0.054940 -0.353620 0.180827 -0.255874 0.000000 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.204675 26 C 6 S 0.000000 0.001566 -0.003444 -0.001268 0.000000 27 C 6 S 0.001566 0.055779 -0.077848 -0.028662 0.000000 28 C 6 X 0.003444 0.077848 -0.096456 -0.044025 0.000000 29 C 6 Y 0.001268 0.028662 -0.044025 0.006910 0.000000 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.023119 31 H 7 S 0.000080 0.005902 -0.006517 0.007378 0.000000 32 H 8 S 0.005093 0.093008 -0.030196 -0.116846 0.000000 33 H 9 S 0.005080 0.092845 0.009544 0.120122 0.000000 34 H 10 S 0.000079 0.005884 -0.008541 -0.004840 0.000000 35 C 11 S 0.000000 0.029550 0.048306 -0.009796 0.000000 36 C 11 S 0.029550 0.317606 0.344966 -0.069959 0.000000 37 C 11 X -0.048306 -0.344966 -0.300232 0.096966 0.000000 38 C 11 Y 0.009796 0.069959 0.096966 0.158241 0.000000 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.177906 40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 12 S 0.000000 0.000260 -0.000566 0.000102 0.000000 42 C 12 X 0.000000 0.000566 -0.001167 0.000224 0.000000 43 C 12 Y 0.000000 -0.000102 0.000224 0.000043 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000083 45 H 13 S 0.004869 0.090067 0.091769 -0.073136 0.000000 46 H 14 S 0.000000 0.000082 -0.000163 0.000066 0.000000 47 C 15 S 0.000000 0.001159 0.002722 0.000663 0.000000 48 C 15 S 0.001159 0.046884 0.069070 0.016822 0.000000 49 C 15 X -0.002722 -0.069070 -0.092295 -0.027126 0.000000 50 C 15 Y -0.000663 -0.016822 -0.027126 0.012475 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.019082 52 C 16 S 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END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 53480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 15.63% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 877 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6372 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 6372 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 6372 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 8941 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 203 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 203 II,JST,KST,LST = 15 1 1 1 NREC = 3 INTLOC = 9729 II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC = 9729 II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 6449 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 6449 II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC = 6449 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 997 II,JST,KST,LST = 21 1 1 1 NREC = 9 INTLOC = 8406 II,JST,KST,LST = 22 1 1 1 NREC = 9 INTLOC = 8406 II,JST,KST,LST = 23 1 1 1 NREC = 11 INTLOC = 3665 II,JST,KST,LST = 24 1 1 1 NREC = 11 INTLOC = 3665 II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 3665 II,JST,KST,LST = 26 1 1 1 NREC = 12 INTLOC = 1746 II,JST,KST,LST = 27 1 1 1 NREC = 19 INTLOC = 2907 II,JST,KST,LST = 28 1 1 1 NREC = 19 INTLOC = 2907 II,JST,KST,LST = 29 1 1 1 NREC = 21 INTLOC =12224 II,JST,KST,LST = 30 1 1 1 NREC = 21 INTLOC =12224 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.42 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 81.25% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 445.9370123699 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 MEMORY REQUIRED FOR RHF STEP= 678496 WORDS. EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -379.4387732971 -379.4387732971 0.191911914 0.665502982 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -379.7614509534 -0.3226776563 0.050332246 0.036502078 3 2 0 -379.7682857286 -0.0068347752 0.016935169 0.010715896 4 3 0 -379.7688447701 -0.0005590416 0.006148565 0.005596005 5 4 0 -379.7689589026 -0.0001141325 0.001361835 0.001078739 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -382.0431568035 -2.2741979009 0.045497403 0.095964018 7 6 0 -382.0508319875 -0.0076751840 0.014769722 0.006174777 8 7 0 -382.0510772557 -0.0002452682 0.006387119 0.003087867 9 8 0 -382.0511655942 -0.0000883385 0.003271413 0.001882825 10 9 0 -382.0511766645 -0.0000110703 0.000455626 0.000329537 11 10 0 -382.0511768454 -0.0000001809 0.000181465 0.000116043 12 11 0 -382.0511769101 -0.0000000647 0.000010068 0.000006497 13 12 0 -382.0511769104 -0.0000000003 0.000004010 0.000002896 14 13 0 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0.000000 0.000000 0.000000 0.000000 11 C 3 S -0.018967 -0.019439 0.011797 -0.014882 -0.452419 12 C 3 S -0.007748 -0.006932 0.000680 -0.000695 -0.024920 13 C 3 X 0.002628 0.002997 0.000018 0.000061 -0.003607 14 C 3 Y 0.003534 0.003322 -0.000133 0.000190 0.001018 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 4 S 0.018967 -0.019439 -0.011797 -0.014882 -0.452419 17 C 4 S 0.007748 -0.006932 -0.000680 -0.000695 -0.024920 18 C 4 X 0.002628 -0.002997 0.000018 -0.000061 0.003607 19 C 4 Y 0.003534 -0.003322 -0.000133 -0.000190 -0.001018 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 5 S 0.019221 -0.019547 -0.009416 -0.010736 0.534129 22 C 5 S 0.007710 -0.006872 -0.000541 -0.000408 0.027757 23 C 5 X 0.001323 -0.001754 0.000096 -0.000007 -0.003310 24 C 5 Y -0.004168 0.004069 0.000129 0.000211 0.000090 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 6 S -0.019221 -0.019547 0.009416 -0.010736 0.534129 27 C 6 S -0.007710 -0.006872 0.000541 -0.000408 0.027757 28 C 6 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END OF RHF CALCULATION ...... STEP CPU TIME = 32.25 TOTAL CPU TIME = 32.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.9 SECONDS, CPU UTILIZATION IS 96.61% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1400.6405423020 TWO ELECTRON ENERGY = 572.6523530216 NUCLEAR REPULSION ENERGY = 445.9370123699 ------------------ TOTAL ENERGY = -382.0511769104 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6523530216 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4836620277 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699 ------------------ TOTAL POTENTIAL ENERGY = -757.8942966361 TOTAL KINETIC ENERGY = 375.8431197257 VIRIAL RATIO (V/T) = 2.0165176821 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -221.9746441500 BARE H ENERGY= -1400.6405423020 ELECTRONIC ENERGY = -811.3075932260 KINETIC ENERGY= 375.8431197257 N-N REPULSION= 445.9370123699 TOTAL ENERGY= -365.3705808560 SIGMA PART(1+2)= -729.9698752540 (K,V1,2)= 363.3226026896 -1603.5484943068 510.2560163632 PI PART(1+2)= -81.3377179719 (K,V1,2)= 12.5205170361 -172.9351677208 79.0769327128 SIGMA SKELETON, ERROR= -284.0328628841 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... MEMORY ASSIGNEMENT I10, I20, I21, I30, I31, I40, I41, I60 = **************************************************************** LAST = ******** --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = ******************************************************************************** LAST = ******** MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999019 0.998907 0.000918 0.000948 -0.000576 2 0.999019 0.998907 0.000918 0.000948 -0.000576 3 -0.000012 0.000031 0.000282 0.000450 0.418181 4 -0.000012 0.000031 0.000282 0.000450 0.418181 5 0.000013 0.000047 0.000179 0.000233 0.582969 6 0.000013 0.000047 0.000179 0.000233 0.582969 7 0.000002 0.000001 0.000000 0.000000 -0.000236 8 0.000002 0.000001 0.000000 0.000000 -0.000236 9 0.000002 0.000001 0.000000 0.000000 -0.000343 10 0.000002 0.000001 0.000000 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0.001453 0.052614 0.015933 10 0.017752 0.007550 0.001453 0.052614 0.015933 11 0.074493 0.326175 0.356465 0.005893 0.151327 12 0.074493 0.326175 0.356465 0.005893 0.151327 13 0.006026 0.034411 0.039853 0.000782 0.008218 14 0.006026 0.034411 0.039853 0.000782 0.008218 15 0.020296 0.183770 0.350743 0.005039 0.275060 16 0.020296 0.183770 0.350743 0.005039 0.275060 17 0.001925 0.018200 0.037246 0.001611 0.034583 18 0.001925 0.018200 0.037246 0.001611 0.034583 19 0.000982 0.014508 0.038580 0.000503 0.048593 20 0.000982 0.014508 0.038580 0.000503 0.048593 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.196404 0.225239 0.086774 0.130373 0.093359 2 0.196404 0.225239 0.086774 0.130373 0.093359 3 0.124646 0.281552 0.048564 0.170722 0.144560 4 0.124646 0.281552 0.048564 0.170722 0.144560 5 0.157440 0.226960 0.048327 0.232824 0.096747 6 0.157440 0.226960 0.048327 0.232824 0.096747 7 0.001875 0.125443 0.009544 0.040498 0.063403 8 0.001875 0.125443 0.009544 0.040498 0.063403 9 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0.178525 9 0.010686 0.157710 0.053544 0.037479 0.132993 10 0.010686 0.157710 0.053544 0.037479 0.132993 11 0.212332 0.054361 0.106932 0.220300 0.014508 12 0.212332 0.054361 0.106932 0.220300 0.014508 13 0.081484 0.002389 0.000452 0.063587 0.000677 14 0.081484 0.002389 0.000452 0.063587 0.000677 15 0.191988 0.080412 0.208311 0.363148 0.018602 16 0.191988 0.080412 0.208311 0.363148 0.018602 17 0.016900 0.005427 0.137617 0.001357 0.007703 18 0.016900 0.005427 0.137617 0.001357 0.007703 19 0.105215 0.033702 0.021594 0.205082 0.000613 20 0.105215 0.033702 0.021594 0.205082 0.000613 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.163464 0.031809 0.343515 0.170324 0.213559 2 0.163464 0.031809 0.343515 0.170324 0.213559 3 0.169416 0.096354 0.269242 0.015831 0.225701 4 0.169416 0.096354 0.269242 0.015831 0.225701 5 0.117840 0.063500 0.268079 0.055326 0.151249 6 0.117840 0.063500 0.268079 0.055326 0.151249 7 0.000111 0.062618 0.000000 0.005048 0.000855 8 0.000111 0.062618 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0.000000 0.000000 -0.051120 42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 13 S 0.134819 0.013412 0.244623 0.000000 0.000000 46 H 14 S 0.000000 0.000000 0.000000 0.000000 -0.006757 47 C 15 S -0.003174 -0.004625 -0.004126 0.000000 0.000000 48 C 15 S 0.036217 0.060457 0.059145 0.000000 0.000000 49 C 15 X 0.069760 0.016981 0.068754 0.000000 0.000000 50 C 15 Y 0.050970 0.065427 0.003161 0.000000 0.000000 51 C 15 Z 0.000000 0.000000 0.000000 0.179006 0.000000 52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 16 S 0.000000 0.000000 0.000000 0.000000 -0.003175 54 C 16 X 0.000000 0.000000 0.000000 0.000000 -0.004966 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.003773 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S -0.007782 -0.001875 -0.014436 0.000000 0.000000 58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000137 59 H 19 S -0.009721 -0.013613 -0.000815 0.000000 0.000000 60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000167 41 42 43 44 45 41 C 12 S 0.832120 42 C 12 X 0.000000 0.590889 43 C 12 Y 0.000000 0.000000 0.624158 44 C 12 Z 0.000000 0.000000 0.000000 0.786496 45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.595909 46 H 14 S 0.134819 0.013412 0.244623 0.000000 0.000000 47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000182 48 C 15 S 0.000000 0.000000 0.000000 0.000000 -0.011027 49 C 15 X 0.000000 0.000000 0.000000 0.000000 -0.001779 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 -0.015182 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S -0.003174 -0.004625 -0.004126 0.000000 0.000000 53 C 16 S 0.036217 0.060457 0.059145 0.000000 0.000000 54 C 16 X 0.069760 0.016981 0.068754 0.000000 0.000000 55 C 16 Y 0.050970 0.065427 0.003161 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.179006 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.002055 58 H 18 S -0.007782 -0.001875 -0.014436 0.000000 0.000000 59 H 19 S 0.000000 0.000000 0.000000 0.000000 -0.005099 60 H 20 S -0.009721 -0.013613 -0.000815 0.000000 0.000000 46 47 48 49 50 46 H 14 S 0.595909 47 C 15 S 0.000000 2.067114 48 C 15 S 0.000000 -0.050595 0.819324 49 C 15 X 0.000000 0.000000 0.000000 0.614692 50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.620150 51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 C 16 S 0.000182 0.000000 0.000000 0.000000 0.000000 53 C 16 S -0.011027 0.000000 0.000000 0.000000 0.000000 54 C 16 X -0.001779 0.000000 0.000000 0.000000 0.000000 55 C 16 Y -0.015182 0.000000 0.000000 0.000000 0.000000 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 -0.006917 0.136247 0.008075 0.248510 58 H 18 S 0.002055 0.000000 0.000000 0.000000 0.000000 59 H 19 S 0.000000 -0.006981 0.139818 0.231975 0.023437 60 H 20 S -0.005099 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 51 C 15 Z 0.829775 52 C 16 S 0.000000 2.067114 53 C 16 S 0.000000 -0.050595 0.819324 54 C 16 X 0.000000 0.000000 0.000000 0.614692 55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.620150 56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 18 S 0.000000 -0.006917 0.136247 0.008075 0.248510 59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 20 S 0.000000 -0.006981 0.139818 0.231975 0.023437 56 57 58 59 60 56 C 16 Z 0.829775 57 H 17 S 0.000000 0.587231 58 H 18 S 0.000000 0.000000 0.587231 59 H 19 S 0.000000 -0.023667 0.000000 0.584082 60 H 20 S 0.000000 0.000000 -0.023667 0.000000 0.584082 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99065 1.98480 2 C 1 S 1.14613 1.04749 3 C 1 X 0.92956 0.97553 4 C 1 Y 0.94469 0.99599 5 C 1 Z 0.99337 0.99247 6 C 2 S 1.99065 1.98480 7 C 2 S 1.14613 1.04749 8 C 2 X 0.92956 0.97553 9 C 2 Y 0.94469 0.99599 10 C 2 Z 0.99337 0.99247 11 C 3 S 1.99080 1.98530 12 C 3 S 1.16013 1.04648 13 C 3 X 0.95068 1.00341 14 C 3 Y 0.97355 1.00692 15 C 3 Z 1.00140 1.00171 16 C 4 S 1.99080 1.98530 17 C 4 S 1.16013 1.04648 18 C 4 X 0.95068 1.00341 19 C 4 Y 0.97355 1.00692 20 C 4 Z 1.00140 1.00171 21 C 5 S 1.99077 1.98525 22 C 5 S 1.15791 1.04417 23 C 5 X 0.96199 1.00759 24 C 5 Y 0.96541 1.00578 25 C 5 Z 1.00093 1.00134 26 C 6 S 1.99077 1.98525 27 C 6 S 1.15791 1.04417 28 C 6 X 0.96199 1.00759 29 C 6 Y 0.96541 1.00578 30 C 6 Z 1.00093 1.00134 31 H 7 S 0.92217 0.95790 32 H 8 S 0.92217 0.95790 33 H 9 S 0.92080 0.95633 34 H 10 S 0.92080 0.95633 35 C 11 S 1.99088 1.98539 36 C 11 S 1.16298 1.04815 37 C 11 X 0.93568 0.98651 38 C 11 Y 0.98873 1.02152 39 C 11 Z 0.99793 0.99731 40 C 12 S 1.99088 1.98539 41 C 12 S 1.16298 1.04815 42 C 12 X 0.93568 0.98651 43 C 12 Y 0.98873 1.02152 44 C 12 Z 0.99793 0.99731 45 H 13 S 0.92346 0.95907 46 H 14 S 0.92346 0.95907 47 C 15 S 1.99097 1.98568 48 C 15 S 1.17798 1.04745 49 C 15 X 0.98789 1.02543 50 C 15 Y 0.99133 1.02575 51 C 15 Z 1.00637 1.00718 52 C 16 S 1.99097 1.98568 53 C 16 S 1.17798 1.04745 54 C 16 X 0.98789 1.02543 55 C 16 Y 0.99133 1.02575 56 C 16 Z 1.00637 1.00718 57 H 17 S 0.92401 0.95705 58 H 18 S 0.92401 0.95705 59 H 19 S 0.92088 0.95509 60 H 20 S 0.92088 0.95509 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7787829 2 -0.0098866 4.7787829 3 0.4889666 -0.0270650 4.8142687 4 -0.0270650 0.4889666 -0.0108673 4.8142687 5 -0.0271792 0.4881536 0.5088297 -0.0304873 4.8108404 6 0.4881536 -0.0271792 -0.0304873 0.5088297 -0.0105209 7 -0.0251512 0.0013320 0.3879216 0.0000374 -0.0251830 8 0.0013320 -0.0251512 0.0000374 0.3879216 0.0013319 9 0.0013304 -0.0247939 -0.0250414 0.0013467 0.3879861 10 -0.0247939 0.0013304 0.0013467 -0.0250414 0.0000330 11 0.0000162 0.4118067 0.0007477 -0.0288371 -0.0241036 12 0.4118067 0.0000162 -0.0288371 0.0007477 0.0008237 13 -0.0000007 -0.0258854 -0.0000168 -0.0039349 0.0010790 14 -0.0258854 -0.0000007 -0.0039349 -0.0000168 0.0000218 15 0.0000001 -0.0237805 0.0000151 0.0006811 -0.0040275 16 -0.0237805 0.0000001 0.0006811 0.0000151 -0.0000068 17 -0.0000003 -0.0035545 -0.0000120 0.0000126 -0.0006066 18 -0.0035545 -0.0000003 0.0000126 -0.0000120 -0.0000004 19 0.0000000 0.0013150 0.0000001 -0.0000156 0.0000186 20 0.0013150 0.0000000 -0.0000156 0.0000001 0.0000001 6 7 8 9 10 6 4.8108404 7 0.0013319 0.5885264 8 -0.0251830 0.0000019 0.5885264 9 0.0000330 -0.0037682 -0.0000339 0.5869167 10 0.3879861 -0.0000339 -0.0037682 0.0000019 0.5869167 11 0.0008237 -0.0000142 -0.0038831 -0.0031027 -0.0000152 12 -0.0241036 -0.0038831 -0.0000142 -0.0000152 -0.0031027 13 0.0000218 0.0000004 0.0010199 0.0000194 -0.0000016 14 0.0010790 0.0010199 0.0000004 -0.0000016 0.0000194 15 -0.0000068 0.0000001 0.0000293 -0.0006468 0.0000001 16 -0.0040275 0.0000293 0.0000001 0.0000001 -0.0006468 17 -0.0000004 0.0000023 0.0000008 0.0005868 0.0000000 18 -0.0006066 0.0000008 0.0000023 0.0000000 0.0005868 19 0.0000001 0.0000000 -0.0000022 -0.0000172 0.0000000 20 0.0000186 -0.0000022 0.0000000 0.0000000 -0.0000172 11 12 13 14 15 11 4.7985665 12 0.0000001 4.7985665 13 0.3860975 0.0000000 0.5959086 14 0.0000000 0.3860975 0.0000000 0.5959086 15 0.5860387 0.0000000 -0.0278067 0.0000000 4.8498645 16 0.0000000 0.5860387 0.0000000 -0.0278067 0.0000000 17 -0.0239557 0.0000000 0.0020553 0.0000000 0.3859146 18 0.0000000 -0.0239557 0.0000000 0.0020553 0.0000000 19 -0.0239827 0.0000000 -0.0050990 0.0000000 0.3882497 20 0.0000000 -0.0239827 0.0000000 -0.0050990 0.0000000 16 17 18 19 20 16 4.8498645 17 0.0000000 0.5872309 18 0.3859146 0.0000000 0.5872309 19 0.0000000 -0.0236672 0.0000000 0.5840822 20 0.3882497 0.0000000 -0.0236672 0.0000000 0.5840822 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.004406 5.996269 1 C 6.004406 -0.004406 5.996269 0.003731 2 C 6.004406 5.996269 2 C 6.004406 -0.004406 5.996269 0.003731 3 C 6.076550 6.043804 3 C 6.076550 -0.076550 6.043804 -0.043804 4 C 6.076550 6.043804 4 C 6.076550 -0.076550 6.043804 -0.043804 5 C 6.077003 6.044128 5 C 6.077003 -0.077003 6.044128 -0.044128 6 C 6.077003 6.044128 6 C 6.077003 -0.077003 6.044128 -0.044128 7 H 0.922168 0.957897 7 H 0.922168 0.077832 0.957897 0.042103 8 H 0.922168 0.957897 8 H 0.922168 0.077832 0.957897 0.042103 9 H 0.920800 0.956334 9 H 0.920800 0.079200 0.956334 0.043666 10 H 0.920800 0.956334 10 H 0.920800 0.079200 0.956334 0.043666 11 C 6.076203 6.038877 11 C 6.076203 -0.076203 6.038877 -0.038877 12 C 6.076203 6.038877 12 C 6.076203 -0.076203 6.038877 -0.038877 13 H 0.923457 0.959065 13 H 0.923457 0.076543 0.959065 0.040935 14 H 0.923457 0.959065 14 H 0.923457 0.076543 0.959065 0.040935 15 C 6.154525 6.091489 15 C 6.154525 -0.154525 6.091489 -0.091489 16 C 6.154525 6.091489 16 C 6.154525 -0.154525 6.091489 -0.091489 17 H 0.924007 0.957052 17 H 0.924007 0.075993 0.957052 0.042948 18 H 0.924007 0.957052 18 H 0.924007 0.075993 0.957052 0.042948 19 H 0.920882 0.955086 19 H 0.920882 0.079118 0.955086 0.044914 20 H 0.920882 0.955086 20 H 0.920882 0.079118 0.955086 0.044914 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.868 0.099 1 3 1.422 1.363 1 6 1.422 1.365 1 12 1.498 1.066 2 4 1.422 1.363 2 5 1.422 1.365 2 11 1.498 1.066 3 4 2.809 0.099 3 5 1.402 1.465 3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961 5 6 2.815 0.102 5 9 1.097 0.959 6 10 1.097 0.959 11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959 12 16 1.344 1.901 15 17 1.096 0.966 15 19 1.097 0.969 16 18 1.096 0.966 16 20 1.097 0.969 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.973 3.973 0.000 2 C 3.973 3.973 0.000 3 C 3.969 3.969 0.000 4 C 3.969 3.969 0.000 5 C 3.970 3.970 0.000 6 C 3.970 3.970 0.000 7 H 0.994 0.994 0.000 8 H 0.994 0.994 0.000 9 H 0.994 0.994 0.000 10 H 0.994 0.994 0.000 11 C 3.968 3.968 0.000 12 C 3.968 3.968 0.000 13 H 0.994 0.994 0.000 14 H 0.994 0.994 0.000 15 C 3.965 3.965 0.000 16 C 3.965 3.965 0.000 17 H 0.994 0.994 0.000 18 H 0.994 0.994 0.000 19 H 0.994 0.994 0.000 20 H 0.994 0.994 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 32.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.9 SECONDS, CPU UTILIZATION IS 96.70% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 33.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.9 SECONDS, CPU UTILIZATION IS 97.26% ---------------------- GRADIENT OF THE ENERGY ---------------------- GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 28.36 TOTAL CPU TIME = 61.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 93.07% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 23038/ 6963 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 24309 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.71 TOTAL CPU TIME = 62.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 92.35% THE VIB 0 GRADIENT RMS = 5.51541740E-05 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 C 0.000090339 0.000038904 0.000000000 2 C -0.000090339 -0.000038904 0.000000000 3 C 0.000038666 0.000101555 0.000000000 4 C -0.000038666 -0.000101555 0.000000000 5 C 0.000098242 -0.000075047 0.000000000 6 C -0.000098242 0.000075047 0.000000000 7 H -0.000019887 -0.000010585 0.000000000 8 H 0.000019887 0.000010585 0.000000000 9 H -0.000040026 -0.000064665 0.000000000 10 H 0.000040026 0.000064665 0.000000000 11 C 0.000060216 0.000135013 0.000000000 12 C -0.000060216 -0.000135013 0.000000000 13 H -0.000070974 0.000010190 0.000000000 14 H 0.000070974 -0.000010190 0.000000000 15 C -0.000115776 -0.000040279 0.000000000 16 C 0.000115776 0.000040279 0.000000000 17 H 0.000028161 0.000068873 0.000000000 18 H -0.000028161 -0.000068873 0.000000000 19 H -0.000007444 -0.000024241 0.000000000 20 H 0.000007444 0.000024241 0.000000000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -382.0511769104 9.033875712E-05 3.890414022E-05 0.000000000E+00-9.033875712E-05-3.890414022E-05 0.000000000E+00 3.866619505E-05 1.015550693E-04 0.000000000E+00-3.866619505E-05 -1.015550693E-04 0.000000000E+00 9.824207630E-05-7.504738426E-05 0.000000000E+00 -9.824207630E-05 7.504738426E-05 0.000000000E+00-1.988720428E-05-1.058484919E-05 0.000000000E+00 1.988720428E-05 1.058484919E-05 0.000000000E+00-4.002645848E-05 -6.466476352E-05 0.000000000E+00 4.002645848E-05 6.466476352E-05 0.000000000E+00 6.021550473E-05 1.350125968E-04 0.000000000E+00-6.021550473E-05-1.350125968E-04 0.000000000E+00-7.097407502E-05 1.018961844E-05 0.000000000E+00 7.097407502E-05 -1.018961844E-05 0.000000000E+00-1.157763591E-04-4.027856389E-05 0.000000000E+00 1.157763591E-04 4.027856389E-05 0.000000000E+00 2.816061532E-05 6.887331673E-05 0.000000000E+00-2.816061532E-05-6.887331673E-05 0.000000000E+00-7.443930788E-06 -2.424052316E-05 0.000000000E+00 7.443930788E-06 2.424052316E-05 0.000000000E+00 4.367373170E-15-9.735889752E-15 2.188876560E-17 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.682387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 62.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 92.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673544 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 62.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 67.8 SECONDS, CPU UTILIZATION IS 92.59% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511337701 -382.0511337701 0.002674109 0.000639607 2 1 0 -382.0511417184 -0.0000079483 0.001963356 0.000386579 3 2 0 -382.0511413140 0.0000004043 0.001291394 0.000481048 4 3 0 -382.0511425106 -0.0000011966 0.000165573 0.000071365 5 4 0 -382.0511425281 -0.0000000175 0.000040216 0.000027457 6 5 0 -382.0511425298 -0.0000000017 0.000008480 0.000006829 7 6 0 -382.0511425300 -0.0000000002 0.000004004 0.000001791 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.9 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511425300 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5264284202 TOTAL ELECTRON NUMBER = 70.0028695717 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.66 TOTAL CPU TIME = 163.5 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 173.4 SECONDS, CPU UTILIZATION IS 94.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 163.7 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 174.1 SECONDS, CPU UTILIZATION IS 94.01% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.75 TOTAL CPU TIME = 213.4 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 224.6 SECONDS, CPU UTILIZATION IS 95.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 214.7 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 225.9 SECONDS, CPU UTILIZATION IS 95.06% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.004689 0.000060 0.000000 0.004690 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -382.0511425300 1.942060476E-04-1.164110824E-04 0.000000000E+00 7.058459528E-03-6.892542745E-05 0.000000000E+00-1.211781157E-04 4.509164574E-04 0.000000000E+00-2.115541249E-03 -1.472927800E-03 0.000000000E+00-1.513167294E-03 8.922204649E-04 0.000000000E+00 -6.458690152E-04-1.920193354E-05 0.000000000E+00-7.214802876E-05-1.072398243E-05 0.000000000E+00 1.253548630E-04 1.497422226E-04 0.000000000E+00 8.677453330E-05 -2.871970451E-04 0.000000000E+00-8.190129507E-08 8.323297042E-05 0.000000000E+00 -2.346929123E-03 6.952789943E-04 0.000000000E+00-1.209016504E-04-1.454120399E-04 0.000000000E+00-1.449258417E-04-2.730431590E-05 0.000000000E+00 7.283029774E-05 -1.016393504E-05 0.000000000E+00-6.086322880E-04-1.840804331E-04 0.000000000E+00 1.335793543E-04 6.597799598E-05 0.000000000E+00 4.605543180E-05 8.416837938E-05 0.000000000E+00-2.872093299E-05-6.717090373E-05 0.000000000E+00-7.797440795E-06 -3.767331914E-05 0.000000000E+00 8.632825055E-06 2.565473253E-05 0.000000000E+00 4.689253341E-03 5.969366690E-05 2.188720646E-17 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.437498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 214.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 225.9 SECONDS, CPU UTILIZATION IS 95.06% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673619 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.72 TOTAL CPU TIME = 215.5 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 226.6 SECONDS, CPU UTILIZATION IS 95.11% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511322107 -382.0511322107 0.002768691 0.001038360 2 1 0 -382.0511419633 -0.0000097527 0.001812362 0.000486614 3 2 0 -382.0511418239 0.0000001395 0.000992662 0.000538640 4 3 0 -382.0511430236 -0.0000011997 0.000187330 0.000066174 5 4 0 -382.0511430417 -0.0000000181 0.000071535 0.000028546 6 5 0 -382.0511430454 -0.0000000037 0.000016919 0.000009906 7 6 0 -382.0511430458 -0.0000000004 0.000002123 0.000001356 8 7 0 -382.0511430458 0.0000000000 0.000001327 0.000000598 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 106.6 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511430458 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5268642056 TOTAL ELECTRON NUMBER = 70.0028961727 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 113.42 TOTAL CPU TIME = 328.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 343.0 SECONDS, CPU UTILIZATION IS 95.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 329.1 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 343.0 SECONDS, CPU UTILIZATION IS 95.94% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.65 TOTAL CPU TIME = 378.8 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 393.0 SECONDS, CPU UTILIZATION IS 96.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 380.1 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 394.2 SECONDS, CPU UTILIZATION IS 96.41% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001863 -0.003829 0.000000 0.004258 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -382.0511430458 -6.743225881E-05-8.005469045E-04 0.000000000E+00-1.437018973E-04 7.327589567E-03 0.000000000E+00 1.133736436E-03 3.123866366E-04 0.000000000E+00-5.407735789E-04 -2.769601899E-03 0.000000000E+00 2.603065603E-04-3.338500119E-03 0.000000000E+00 -9.115820336E-04 6.812142248E-04 0.000000000E+00-3.454326544E-05 1.866475822E-06 0.000000000E+00-2.192718263E-04-1.386630713E-04 0.000000000E+00 1.046339110E-04 -2.194979061E-04 0.000000000E+00 7.373322003E-05 6.629697552E-05 0.000000000E+00 3.185413580E-04-1.108492528E-03 0.000000000E+00-5.718539994E-05-1.340189071E-04 0.000000000E+00 2.592752471E-04-1.370062046E-05 0.000000000E+00 7.042140096E-05 -8.042682773E-06 0.000000000E+00-3.365086207E-04 1.263014608E-04 0.000000000E+00 1.063096127E-04 4.462419223E-05 0.000000000E+00 4.154909140E-05 7.316308861E-05 0.000000000E+00-2.818580599E-05-6.941403799E-05 0.000000000E+00-3.518814526E-05 -5.825830260E-05 0.000000000E+00 5.865994737E-06 2.529435713E-05 0.000000000E+00 1.863047928E-03-3.828540617E-03 2.188873487E-17 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.010000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 380.1 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 394.2 SECONDS, CPU UTILIZATION IS 96.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 780232 53 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 380.8 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 394.9 SECONDS, CPU UTILIZATION IS 96.45% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511569281 -382.0511569281 0.002972987 0.001024703 2 1 0 -382.0511688707 -0.0000119426 0.000227135 0.000113163 3 2 0 -382.0511689895 -0.0000001188 0.000024503 0.000007450 4 3 0 -382.0511689901 -0.0000000006 0.000016954 0.000005918 5 4 0 -382.0511689902 -0.0000000001 0.000006088 0.000003287 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.6 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511689902 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267869310 TOTAL ELECTRON NUMBER = 70.0029042142 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.39 TOTAL CPU TIME = 454.2 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 468.5 SECONDS, CPU UTILIZATION IS 96.96% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 454.4 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 468.5 SECONDS, CPU UTILIZATION IS 97.00% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.65 TOTAL CPU TIME = 504.1 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 518.4 SECONDS, CPU UTILIZATION IS 97.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 505.4 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 519.7 SECONDS, CPU UTILIZATION IS 97.26% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000066 0.000006 0.000697 0.000700 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -382.0511689902 9.104559891E-05 3.887907090E-05-8.928706316E-05-8.970418104E-05-3.924158118E-05 1.583878039E-03 3.910879444E-05 1.013404172E-04 6.822998310E-05-4.118345623E-05 -1.052862586E-04-6.655629686E-04 9.727195203E-05-7.037478531E-05-6.793325577E-04 -9.817743333E-05 7.498840780E-05 6.823524608E-05-2.000860008E-05-1.045909310E-05 8.834040277E-05 1.998937018E-05 1.095007270E-05 2.500590149E-05-4.015587839E-05 -6.512681778E-05 2.932766970E-05 4.008015743E-05 6.462238246E-05 8.824228615E-05 6.347882340E-05 1.342360230E-04-6.357699305E-04-6.130493598E-05-1.347709440E-04 -9.056625928E-06-7.104579290E-05 1.030921804E-05 2.380611970E-05 7.100541298E-05 -9.998844513E-06 1.144198245E-06-1.162476216E-04-4.009254723E-05 5.547072935E-05 1.158400170E-04 4.000031592E-05-3.281624344E-07 2.805565682E-05 6.893183207E-05 -8.205008825E-05-2.809616183E-05-6.882202208E-05-8.617119759E-07-7.494275201E-06 -2.438248103E-05 1.290119118E-04 7.542553450E-06 2.429763479E-05 1.556620989E-06 -6.641835682E-05 5.958285110E-06 6.970050050E-04 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.934096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 505.4 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 519.7 SECONDS, CPU UTILIZATION IS 97.26% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673544 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 506.2 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 520.3 SECONDS, CPU UTILIZATION IS 97.28% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511320565 -382.0511320565 0.002731704 0.000872074 2 1 0 -382.0511409900 -0.0000089335 0.001788832 0.000384849 3 2 0 -382.0511408712 0.0000001188 0.001042224 0.000553931 4 3 0 -382.0511418251 -0.0000009539 0.000125369 0.000067923 5 4 0 -382.0511418418 -0.0000000167 0.000050738 0.000022485 6 5 0 -382.0511418447 -0.0000000030 0.000019727 0.000009702 7 6 0 -382.0511418451 -0.0000000003 0.000003332 0.000002166 8 7 0 -382.0511418451 0.0000000000 0.000001257 0.000000521 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 106.8 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511418451 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5265921610 TOTAL ELECTRON NUMBER = 70.0029999582 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 113.64 TOTAL CPU TIME = 619.8 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 640.0 SECONDS, CPU UTILIZATION IS 96.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 620.0 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 640.0 SECONDS, CPU UTILIZATION IS 96.88% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.79 TOTAL CPU TIME = 669.8 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 693.1 SECONDS, CPU UTILIZATION IS 96.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 671.2 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 695.7 SECONDS, CPU UTILIZATION IS 96.47% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.004629 -0.002119 0.000000 0.005091 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -382.0511418451 -6.890271068E-05 1.128374402E-03 0.000000000E+00-2.195598938E-03-5.843156285E-04 0.000000000E+00-7.195813322E-04-1.737263557E-04 0.000000000E+00 7.506023738E-03 -6.648858196E-04 0.000000000E+00 8.354985978E-04-6.152160770E-04 0.000000000E+00 -3.842731564E-03-7.680559000E-05 0.000000000E+00-2.496004755E-05-1.829373849E-05 0.000000000E+00-1.031147054E-03 1.143252438E-03 0.000000000E+00-5.513794383E-05 -2.382116944E-05 0.000000000E+00-1.013680851E-04 1.812644375E-04 0.000000000E+00 -3.775065292E-04-1.848279462E-04 0.000000000E+00 3.997812127E-05-1.233028325E-04 0.000000000E+00-4.865676730E-05-1.007108437E-05 0.000000000E+00 7.379222931E-05 -1.159583913E-05 0.000000000E+00-8.660597645E-05 2.744095321E-05 0.000000000E+00 9.875066755E-05 1.381515774E-05 0.000000000E+00 2.843072816E-05 7.015831042E-05 0.000000000E+00-2.639651649E-05-6.835129092E-05 0.000000000E+00-1.139839516E-05 -3.392369384E-05 0.000000000E+00 7.517777637E-06 2.483136743E-05 0.000000000E+00 -4.629012954E-03-2.119090076E-03 2.188700709E-17 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.478298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 671.2 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 695.7 SECONDS, CPU UTILIZATION IS 96.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673710 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 671.9 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 697.0 SECONDS, CPU UTILIZATION IS 96.41% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511324106 -382.0511324106 0.001324876 0.000515498 2 1 0 -382.0511371101 -0.0000046995 0.001316112 0.000240157 3 2 0 -382.0511369646 0.0000001455 0.000819534 0.000344639 4 3 0 -382.0511374722 -0.0000005076 0.000081735 0.000044840 5 4 0 -382.0511374795 -0.0000000073 0.000037452 0.000021385 6 5 0 -382.0511374808 -0.0000000013 0.000010870 0.000005418 7 6 0 -382.0511374809 -0.0000000001 0.000003583 0.000001838 8 7 0 -382.0511374809 0.0000000000 0.000000985 0.000000450 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 106.6 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511374809 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5274513910 TOTAL ELECTRON NUMBER = 70.0028987929 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 113.40 TOTAL CPU TIME = 785.3 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 819.8 SECONDS, CPU UTILIZATION IS 95.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 785.5 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 819.8 SECONDS, CPU UTILIZATION IS 95.81% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 50.01 TOTAL CPU TIME = 835.5 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 873.6 SECONDS, CPU UTILIZATION IS 95.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.36 TOTAL CPU TIME = 836.9 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 874.9 SECONDS, CPU UTILIZATION IS 95.66% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001920 0.000762 0.000000 0.002066 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -382.0511374809 4.415973919E-04 2.533704662E-04 0.000000000E+00-1.506315338E-03-2.748651116E-03 0.000000000E+00-2.362264545E-04 1.344382309E-05 0.000000000E+00-5.854587030E-04 8.153445511E-03 0.000000000E+00 1.828786253E-04-6.715832410E-04 0.000000000E+00 7.831243214E-04-1.525219717E-03 0.000000000E+00-2.569327001E-05 1.040347359E-07 0.000000000E+00 1.150438353E-03-3.561272472E-03 0.000000000E+00-1.416677983E-05 -1.025755997E-04 0.000000000E+00-2.483017975E-04 1.572619600E-04 0.000000000E+00 -3.809774755E-06 1.956363332E-04 0.000000000E+00-4.290641756E-05-1.932199675E-04 0.000000000E+00-5.017919084E-05 2.394917554E-05 0.000000000E+00 8.840058562E-05 -1.121416220E-05 0.000000000E+00-4.455901238E-05-3.767545571E-05 0.000000000E+00 1.008015619E-04 4.128333223E-05 0.000000000E+00 2.901196305E-05 6.720129446E-05 0.000000000E+00-2.585747042E-05-6.440880674E-05 0.000000000E+00-2.478687033E-06 -1.712651404E-05 0.000000000E+00 9.700093020E-06 2.725112218E-05 0.000000000E+00 -1.920452320E-03 7.624826462E-04 2.189137717E-17 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.010000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 836.9 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 874.9 SECONDS, CPU UTILIZATION IS 95.66% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 779359 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 837.6 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 875.5 SECONDS, CPU UTILIZATION IS 95.67% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511592095 -382.0511592095 0.003323114 0.001313646 2 1 0 -382.0511697239 -0.0000105143 0.000269861 0.000122208 3 2 0 -382.0511698250 -0.0000001012 0.000023248 0.000008796 4 3 0 -382.0511698255 -0.0000000004 0.000012956 0.000004673 5 4 0 -382.0511698255 -0.0000000001 0.000005349 0.000003256 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.8 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511698255 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267866839 TOTAL ELECTRON NUMBER = 70.0029041370 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.65 TOTAL CPU TIME = 911.3 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 954.2 SECONDS, CPU UTILIZATION IS 95.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 911.5 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 954.2 SECONDS, CPU UTILIZATION IS 95.52% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 50.51 TOTAL CPU TIME = 962.0 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 1007.4 SECONDS, CPU UTILIZATION IS 95.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.36 TOTAL CPU TIME = 963.3 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1009.3 SECONDS, CPU UTILIZATION IS 95.45% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000013 0.000047 -0.002309 0.002309 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -382.0511698255 9.140463046E-05 3.903416347E-05 6.763889962E-05-8.805136701E-05-3.609550427E-05 -6.649682878E-04 3.881504302E-05 1.017182683E-04-6.905759486E-05-3.959510906E-05 -9.725617682E-05 1.414883550E-03 9.829328551E-05-7.536930187E-05 6.372735301E-05 -1.030563927E-04 7.444429701E-05-6.291275444E-04-2.010324243E-05-1.042875216E-05 -8.624020546E-06 2.237407368E-05 3.856424906E-06-3.959141786E-04-3.999916850E-05 -6.475477174E-05 7.750131310E-05 4.037473547E-05 6.487927850E-05 3.740555585E-05 6.083809719E-05 1.346983014E-04 3.762485606E-05-6.117591268E-05-1.348149840E-04 7.014785739E-05-7.098089192E-05 1.021462625E-05-9.989952741E-06 7.102242894E-05 -9.951097294E-06 2.789386657E-07-1.161152544E-04-4.019134697E-05 1.450748416E-05 1.158116386E-04 3.988704743E-05-4.772957525E-06 2.810374754E-05 6.891383264E-05 4.916331112E-07-2.809935020E-05-6.877022194E-05 1.220668340E-06-7.426750516E-06 -2.431858856E-05 2.326940342E-07 7.565758996E-06 2.430450562E-05-3.206266524E-06 1.283894527E-05 4.651446059E-05-2.308919640E-03 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.680315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 963.4 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1009.3 SECONDS, CPU UTILIZATION IS 95.45% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673676 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 964.1 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1009.9 SECONDS, CPU UTILIZATION IS 95.46% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511312374 -382.0511312374 0.002287182 0.000722327 2 1 0 -382.0511385459 -0.0000073085 0.001788833 0.000371505 3 2 0 -382.0511384293 0.0000001166 0.001050870 0.000548547 4 3 0 -382.0511392169 -0.0000007876 0.000104954 0.000071907 5 4 0 -382.0511392329 -0.0000000160 0.000043834 0.000028384 6 5 0 -382.0511392357 -0.0000000028 0.000012562 0.000006013 7 6 0 -382.0511392360 -0.0000000003 0.000001969 0.000001258 8 7 0 -382.0511392360 0.0000000000 0.000000931 0.000000357 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 107.4 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511392360 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5272530992 TOTAL ELECTRON NUMBER = 70.0029372182 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 114.31 TOTAL CPU TIME = 1078.4 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1133.4 SECONDS, CPU UTILIZATION IS 95.15% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1078.6 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1134.1 SECONDS, CPU UTILIZATION IS 95.11% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.74 TOTAL CPU TIME = 1128.4 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1187.2 SECONDS, CPU UTILIZATION IS 95.04% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 1129.7 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1189.1 SECONDS, CPU UTILIZATION IS 95.00% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.002952 0.002451 0.000000 0.003837 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -382.0511392360 -1.522616021E-03 1.798827818E-04 0.000000000E+00-6.432871547E-04-8.560379757E-04 0.000000000E+00 7.782984967E-04 1.861675641E-04 0.000000000E+00-3.912496147E-03 7.996064306E-04 0.000000000E+00-4.181069617E-04 3.441339329E-04 0.000000000E+00 8.040843775E-03 7.216697694E-04 0.000000000E+00-5.585976336E-05-5.078244633E-05 0.000000000E+00-3.551595569E-05-5.163522617E-05 0.000000000E+00-3.905236508E-05 -5.437639952E-05 0.000000000E+00-1.950418376E-03-1.592749644E-03 0.000000000E+00 1.288066938E-04 1.193637473E-04 0.000000000E+00-3.080482120E-04 2.047917189E-04 0.000000000E+00-6.982733639E-05 1.000794270E-05 0.000000000E+00 1.791072225E-05 -1.069757231E-05 0.000000000E+00-1.474233091E-04-6.254213051E-05 0.000000000E+00 1.450320530E-04 9.915388160E-05 0.000000000E+00 2.882855219E-05 6.802103368E-05 0.000000000E+00-3.973521241E-05-5.501646009E-05 0.000000000E+00-9.424484635E-06 -2.564872365E-05 0.000000000E+00 1.209100623E-05 2.668777533E-05 0.000000000E+00 -2.951511396E-03 2.451480441E-03 2.189119620E-17 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.043751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1129.7 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1189.1 SECONDS, CPU UTILIZATION IS 95.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673685 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 1130.5 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1189.8 SECONDS, CPU UTILIZATION IS 95.01% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511279982 -382.0511279982 0.001961732 0.000501511 2 1 0 -382.0511343297 -0.0000063315 0.001577109 0.000233242 3 2 0 -382.0511341900 0.0000001397 0.000955179 0.000370666 4 3 0 -382.0511348497 -0.0000006597 0.000094951 0.000064040 5 4 0 -382.0511348626 -0.0000000128 0.000047474 0.000023219 6 5 0 -382.0511348644 -0.0000000018 0.000016216 0.000008803 7 6 0 -382.0511348647 -0.0000000003 0.000003907 0.000001939 8 7 0 -382.0511348647 0.0000000000 0.000001210 0.000000522 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 106.6 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511348647 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5273240623 TOTAL ELECTRON NUMBER = 70.0028057321 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 113.51 TOTAL CPU TIME = 1244.0 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1303.7 SECONDS, CPU UTILIZATION IS 95.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1244.2 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1304.3 SECONDS, CPU UTILIZATION IS 95.39% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.61 TOTAL CPU TIME = 1293.8 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1354.2 SECONDS, CPU UTILIZATION IS 95.53% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.36 TOTAL CPU TIME = 1295.1 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1355.5 SECONDS, CPU UTILIZATION IS 95.54% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.002819 -0.001010 0.000000 0.002994 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -382.0511348647 1.087341557E-03-3.222399727E-03 0.000000000E+00-1.865544225E-04 5.691787397E-04 0.000000000E+00-5.032091360E-04-4.932677238E-04 0.000000000E+00-1.743868650E-04 -1.702499526E-03 0.000000000E+00 5.191899292E-04-3.871064381E-04 0.000000000E+00 5.259935325E-04 8.018571503E-03 0.000000000E+00-4.488413761E-05-2.612571159E-05 0.000000000E+00 3.402198528E-04 2.767236722E-05 0.000000000E+00-3.048009233E-05 -6.018395509E-05 0.000000000E+00-1.599007061E-03-2.655554726E-03 0.000000000E+00 -1.579643136E-06 8.728746235E-05 0.000000000E+00 1.535829989E-04-1.271706617E-04 0.000000000E+00-7.203280578E-05 9.178196758E-06 0.000000000E+00 5.285686604E-05 -3.587017869E-06 0.000000000E+00-1.073564489E-04-1.730236047E-05 0.000000000E+00 5.434896254E-05-1.320594856E-05 0.000000000E+00 2.930977517E-05 6.743523299E-05 0.000000000E+00-3.707459965E-05-6.258002188E-05 0.000000000E+00-1.164486137E-05 -2.665499900E-05 0.000000000E+00 5.366599548E-06 1.831531499E-05 0.000000000E+00 2.818998292E-03-1.009521992E-03 2.189067199E-17 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.010000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1295.1 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1355.5 SECONDS, CPU UTILIZATION IS 95.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 779988 52 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.77 TOTAL CPU TIME = 1295.9 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1356.8 SECONDS, CPU UTILIZATION IS 95.51% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511592426 -382.0511592426 0.003328548 0.001064515 2 1 0 -382.0511696949 -0.0000104523 0.000268864 0.000111582 3 2 0 -382.0511697951 -0.0000001002 0.000023379 0.000007720 4 3 0 -382.0511697955 -0.0000000004 0.000013497 0.000003521 5 4 0 -382.0511697956 -0.0000000001 0.000004674 0.000001889 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.6 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511697956 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267866567 TOTAL ELECTRON NUMBER = 70.0029040231 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.53 TOTAL CPU TIME = 1369.4 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1433.0 SECONDS, CPU UTILIZATION IS 95.57% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 1369.6 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1433.0 SECONDS, CPU UTILIZATION IS 95.58% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.63 TOTAL CPU TIME = 1419.3 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1482.9 SECONDS, CPU UTILIZATION IS 95.71% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 1420.6 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1484.2 SECONDS, CPU UTILIZATION IS 95.72% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000005 0.000023 -0.002109 0.002109 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -382.0511697956 8.901944788E-05 4.250557473E-05-6.799563603E-04-9.133511316E-05-3.867087331E-05 6.884927481E-05 3.900674126E-05 1.013586881E-04 6.436057769E-05-3.430452595E-05 -1.028312778E-04-6.297601350E-04 9.861257141E-05-7.489573063E-05-6.222432110E-05 -9.600910706E-05 7.799959972E-05 1.421023684E-03-2.014718349E-05-1.054874013E-05 7.429232888E-05 1.973973633E-05 1.078222832E-05 3.255207361E-05-4.002902689E-05 -6.465777119E-05-8.945365356E-06 3.535439405E-05 5.936328124E-05-4.015302330E-04 6.107481403E-05 1.346622182E-04 7.352904476E-05-6.121903181E-05-1.350551250E-04 2.838998863E-05-7.098840768E-05 1.001036874E-05-4.560790789E-07 7.110371657E-05 -1.008113584E-05 2.471517067E-05-1.158306843E-04-3.993495527E-05 2.128735803E-07 1.159644911E-04 3.999225183E-05 4.162582837E-06 2.809127098E-05 6.880633360E-05 2.908986971E-06-2.812938607E-05-6.878463763E-05 1.250378203E-06-7.558200409E-06 -2.429836727E-05-8.925443948E-06 7.583483213E-06 2.427806962E-05-4.449027170E-06 5.240698813E-06 2.282270974E-05-2.109110781E-03 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.651481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1420.6 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1484.2 SECONDS, CPU UTILIZATION IS 95.72% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673609 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 1421.4 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1484.8 SECONDS, CPU UTILIZATION IS 95.73% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511711138 -382.0511711138 0.000863364 0.000171754 2 1 0 -382.0511717094 -0.0000005956 0.000569324 0.000117542 3 2 0 -382.0511716891 0.0000000204 0.000333799 0.000166455 4 3 0 -382.0511717621 -0.0000000730 0.000033601 0.000021439 5 4 0 -382.0511717634 -0.0000000014 0.000010993 0.000007005 6 5 0 -382.0511717636 -0.0000000001 0.000002653 0.000001308 7 6 0 -382.0511717636 0.0000000000 0.000000875 0.000000353 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.5 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511717636 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5264470314 TOTAL ELECTRON NUMBER = 70.0028975678 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.35 TOTAL CPU TIME = 1521.7 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1588.5 SECONDS, CPU UTILIZATION IS 95.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1521.9 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1588.5 SECONDS, CPU UTILIZATION IS 95.81% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.78 TOTAL CPU TIME = 1571.7 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1641.6 SECONDS, CPU UTILIZATION IS 95.74% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 1573.0 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1642.9 SECONDS, CPU UTILIZATION IS 95.75% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000925 0.000317 0.000000 0.000978 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -382.0511717636 3.821999214E-05 2.319873454E-05 0.000000000E+00 1.501554066E-05-2.786090093E-04 0.000000000E+00 3.311123579E-05 9.555450895E-05 0.000000000E+00-1.095816785E-03 1.051365450E-03 0.000000000E+00 6.167812587E-05-9.884336682E-05 0.000000000E+00 -1.517120406E-04 3.944847889E-04 0.000000000E+00-1.898853247E-05-8.835931622E-06 0.000000000E+00 1.081466946E-03-1.159382185E-03 0.000000000E+00-3.403652714E-05 -7.586576312E-05 0.000000000E+00 6.213079464E-05 6.275810905E-05 0.000000000E+00 7.228798022E-05 1.107118062E-04 0.000000000E+00-5.920367887E-05-1.208581303E-04 0.000000000E+00-7.042059208E-05 1.094599857E-05 0.000000000E+00 6.623639244E-05 -9.796659247E-06 0.000000000E+00-1.167973885E-04-3.482094904E-05 0.000000000E+00 1.167076666E-04 3.795334435E-05 0.000000000E+00 2.888746243E-05 6.937538661E-05 0.000000000E+00-2.836233212E-05-6.885731850E-05 0.000000000E+00-7.664693658E-06 -2.408258379E-05 0.000000000E+00 7.260433545E-06 2.360376974E-05 0.000000000E+00 9.248642852E-04 3.168999347E-04 2.188876510E-17 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.426703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1573.1 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1642.9 SECONDS, CPU UTILIZATION IS 95.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673657 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 1573.8 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1643.5 SECONDS, CPU UTILIZATION IS 95.76% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511574381 -382.0511574381 0.001163298 0.000274188 2 1 0 -382.0511577999 -0.0000003619 0.001142049 0.000290861 3 2 0 -382.0511579737 -0.0000001738 0.000506992 0.000226049 4 3 0 -382.0511581337 -0.0000001599 0.000082151 0.000050769 5 4 0 -382.0511581419 -0.0000000083 0.000014434 0.000007705 6 5 0 -382.0511581422 -0.0000000003 0.000004247 0.000002240 7 6 0 -382.0511581422 0.0000000000 0.000001261 0.000000728 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.5 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511581422 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5277319199 TOTAL ELECTRON NUMBER = 70.0029064272 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.05 TOTAL CPU TIME = 1673.8 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1748.5 SECONDS, CPU UTILIZATION IS 95.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1674.0 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1748.5 SECONDS, CPU UTILIZATION IS 95.74% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.95 TOTAL CPU TIME = 1724.0 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1801.0 SECONDS, CPU UTILIZATION IS 95.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 1725.3 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1802.2 SECONDS, CPU UTILIZATION IS 95.73% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000469 0.001575 0.000000 0.001643 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -382.0511581422 9.015348737E-05 4.988148779E-05 0.000000000E+00 4.908256032E-05-1.892686782E-04 0.000000000E+00 2.989976346E-05 1.119449810E-04 0.000000000E+00 1.115711674E-03 -3.765773660E-03 0.000000000E+00 5.717600702E-05-8.930238254E-05 0.000000000E+00 -1.602143782E-04 9.109769623E-05 0.000000000E+00-1.851162898E-05-1.257745039E-05 0.000000000E+00-1.174460436E-03 3.785474471E-03 0.000000000E+00-3.343848867E-05 -7.260637538E-05 0.000000000E+00 3.707621109E-05 7.654712911E-05 0.000000000E+00 8.085050914E-05 1.506380563E-04 0.000000000E+00-6.238508375E-05-1.364850273E-04 0.000000000E+00-8.285100896E-05 8.834426501E-06 0.000000000E+00 7.073410054E-05 -1.007056109E-05 0.000000000E+00-1.152722125E-04-3.470296903E-05 0.000000000E+00 1.164254451E-04 3.630512400E-05 0.000000000E+00 2.876908394E-05 6.879722750E-05 0.000000000E+00-2.773861621E-05-6.917952548E-05 0.000000000E+00-8.364275281E-06 -2.354042832E-05 0.000000000E+00 7.357286537E-06 2.398645866E-05 0.000000000E+00 4.689365703E-04 1.574802809E-03 2.188877730E-17 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.010000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1725.4 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1802.2 SECONDS, CPU UTILIZATION IS 95.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 690697 47 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 1726.1 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1802.9 SECONDS, CPU UTILIZATION IS 95.74% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511739421 -382.0511739421 0.001885518 0.000303973 2 1 0 -382.0511754932 -0.0000015511 0.000232461 0.000040586 3 2 0 -382.0511755144 -0.0000000212 0.000008400 0.000002079 4 3 0 -382.0511755144 0.0000000000 0.000005339 0.000002849 5 4 0 -382.0511755144 -0.0000000001 0.000002054 0.000000792 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.9 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511755144 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267912987 TOTAL ELECTRON NUMBER = 70.0029044971 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.74 TOTAL CPU TIME = 1799.8 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1878.4 SECONDS, CPU UTILIZATION IS 95.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1800.0 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1878.4 SECONDS, CPU UTILIZATION IS 95.83% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.64 TOTAL CPU TIME = 1849.7 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 1928.3 SECONDS, CPU UTILIZATION IS 95.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 1851.0 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 1929.6 SECONDS, CPU UTILIZATION IS 95.93% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000003 0.000003 0.001980 0.001980 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -382.0511755144 9.084243729E-05 3.901734501E-05 8.809633031E-05-9.107545206E-05-3.968123410E-05 2.525711965E-05 3.889699825E-05 1.017686559E-04-9.842740616E-06-4.199536660E-05 -9.262974897E-05-3.947075341E-04 9.842407209E-05-7.477204686E-05 7.313491956E-05 -9.792691866E-05 7.434011522E-05 3.371195430E-05-2.006675354E-05-1.050635330E-05 -1.091613706E-05 2.281542069E-05 2.465257999E-06 2.795488968E-04-4.003749214E-05 -6.468364581E-05 1.380212360E-06 4.006939766E-05 6.465506435E-05-5.125218812E-05 6.101588352E-05 1.347456341E-04-3.750344720E-05-6.100092007E-05-1.346743552E-04 1.391568592E-06-7.094909308E-05 1.009753990E-05-4.779401478E-08 7.101088130E-05 -1.007962193E-05-2.339298527E-06-1.158777106E-04-3.996281757E-05 7.386782683E-07 1.158741421E-04 3.991735114E-05 7.695751466E-07 2.809384464E-05 6.885254367E-05 -9.816936247E-07-2.809082051E-05-6.888170327E-05 2.371869466E-07-7.497112812E-06 -2.429694820E-05 3.248443902E-06 7.474562530E-06 2.430896787E-05 7.594742320E-08 -2.626357847E-06 3.029185778E-06 1.979963302E-03 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.988879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1851.0 ( 30.9 MIN) TOTAL WALL CLOCK TIME= 1929.6 SECONDS, CPU UTILIZATION IS 95.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673647 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 1851.7 ( 30.9 MIN) TOTAL WALL CLOCK TIME= 1930.2 SECONDS, CPU UTILIZATION IS 95.93% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511657327 -382.0511657327 0.000834002 0.000225645 2 1 0 -382.0511662952 -0.0000005625 0.000887096 0.000195515 3 2 0 -382.0511663401 -0.0000000449 0.000441394 0.000198921 4 3 0 -382.0511664636 -0.0000001235 0.000048056 0.000025344 5 4 0 -382.0511664663 -0.0000000027 0.000011841 0.000007064 6 5 0 -382.0511664665 -0.0000000002 0.000004214 0.000002566 7 6 0 -382.0511664665 0.0000000000 0.000001207 0.000000730 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.5 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511664665 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5274094548 TOTAL ELECTRON NUMBER = 70.0028945798 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.35 TOTAL CPU TIME = 1952.1 ( 32.5 MIN) TOTAL WALL CLOCK TIME= 2035.8 SECONDS, CPU UTILIZATION IS 95.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1952.3 ( 32.5 MIN) TOTAL WALL CLOCK TIME= 2036.5 SECONDS, CPU UTILIZATION IS 95.87% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.43 TOTAL CPU TIME = 2001.7 ( 33.4 MIN) TOTAL WALL CLOCK TIME= 2089.6 SECONDS, CPU UTILIZATION IS 95.79% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 2003.1 ( 33.4 MIN) TOTAL WALL CLOCK TIME= 2090.9 SECONDS, CPU UTILIZATION IS 95.80% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000906 -0.000263 0.000000 0.000944 $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -382.0511664665 2.177577848E-04 1.833136958E-04 0.000000000E+00-1.308515574E-04-4.774803245E-06 0.000000000E+00 2.319417975E-05 1.273375057E-04 0.000000000E+00-1.823597120E-04 -3.909513064E-04 0.000000000E+00 9.873923835E-05-6.472306141E-05 0.000000000E+00 -2.101123356E-03-1.609895303E-03 0.000000000E+00-1.399093926E-05-3.792036690E-06 0.000000000E+00 4.217671237E-05 7.360048967E-06 0.000000000E+00-4.028872536E-05 -6.702455907E-05 0.000000000E+00 2.110059614E-03 1.828970608E-03 0.000000000E+00 5.784878427E-05 1.219590420E-04 0.000000000E+00-6.012671027E-05-1.498734956E-04 0.000000000E+00-7.096065802E-05 9.976847943E-06 0.000000000E+00 7.096416829E-05 -1.075757244E-05 0.000000000E+00-1.195677479E-04-3.549435508E-05 0.000000000E+00 1.085663284E-04 6.117324161E-05 0.000000000E+00 2.803875190E-05 6.906725393E-05 0.000000000E+00-3.873050663E-05-6.823408907E-05 0.000000000E+00-8.064400641E-06 -2.528868103E-05 0.000000000E+00 8.718751639E-06 2.165101894E-05 0.000000000E+00 9.061041012E-04-2.630838205E-04 2.188877045E-17 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.651612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2003.1 ( 33.4 MIN) TOTAL WALL CLOCK TIME= 2090.9 SECONDS, CPU UTILIZATION IS 95.80% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673640 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 2003.8 ( 33.4 MIN) TOTAL WALL CLOCK TIME= 2092.2 SECONDS, CPU UTILIZATION IS 95.78% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511612732 -382.0511612732 0.000958590 0.000262712 2 1 0 -382.0511617439 -0.0000004707 0.001002210 0.000224257 3 2 0 -382.0511618397 -0.0000000958 0.000473223 0.000191356 4 3 0 -382.0511619779 -0.0000001383 0.000055632 0.000023178 5 4 0 -382.0511619812 -0.0000000032 0.000011040 0.000004691 6 5 0 -382.0511619813 -0.0000000002 0.000003956 0.000001829 7 6 0 -382.0511619814 0.0000000000 0.000001747 0.000000848 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.6 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511619814 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5275817997 TOTAL ELECTRON NUMBER = 70.0029514419 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.40 TOTAL CPU TIME = 2104.2 ( 35.1 MIN) TOTAL WALL CLOCK TIME= 2192.6 SECONDS, CPU UTILIZATION IS 95.97% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2104.4 ( 35.1 MIN) TOTAL WALL CLOCK TIME= 2193.3 SECONDS, CPU UTILIZATION IS 95.95% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 50.09 TOTAL CPU TIME = 2154.5 ( 35.9 MIN) TOTAL WALL CLOCK TIME= 2245.1 SECONDS, CPU UTILIZATION IS 95.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 2155.9 ( 35.9 MIN) TOTAL WALL CLOCK TIME= 2246.4 SECONDS, CPU UTILIZATION IS 95.97% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000246 0.001592 0.000000 0.001611 $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -382.0511619814 -1.319218878E-04-1.148569693E-04 0.000000000E+00-7.220154956E-05-3.711552125E-05 0.000000000E+00 7.930546353E-05 6.415204514E-05 0.000000000E+00 7.924434466E-05 -8.170699424E-06 0.000000000E+00 1.086099390E-04-6.994831169E-05 0.000000000E+00 -1.800660255E-03-2.695223321E-03 0.000000000E+00-3.142493887E-05-1.864192747E-05 0.000000000E+00 1.815438843E-05 2.253268804E-05 0.000000000E+00-4.250840917E-05 -6.520900704E-05 0.000000000E+00 1.808939678E-03 2.882077365E-03 0.000000000E+00 6.366758351E-05 1.408239647E-04 0.000000000E+00-8.203188606E-05-1.120415087E-04 0.000000000E+00-7.110488787E-05 1.033055765E-05 0.000000000E+00 7.090084745E-05 -8.971799277E-06 0.000000000E+00-1.148151854E-04-3.905656162E-05 0.000000000E+00 1.082883173E-04 3.498515789E-05 0.000000000E+00 2.799494252E-05 6.898538020E-05 0.000000000E+00-1.834849962E-05-5.843747873E-05 0.000000000E+00-7.109248307E-06 -2.375183202E-05 0.000000000E+00 7.021243549E-06 2.753777872E-05 0.000000000E+00 -2.459464745E-04 1.592176069E-03 2.188878070E-17 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.010000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2155.9 ( 35.9 MIN) TOTAL WALL CLOCK TIME= 2246.4 SECONDS, CPU UTILIZATION IS 95.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 691094 47 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 2156.6 ( 35.9 MIN) TOTAL WALL CLOCK TIME= 2247.7 SECONDS, CPU UTILIZATION IS 95.95% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511739658 -382.0511739658 0.001880883 0.000370475 2 1 0 -382.0511755192 -0.0000015534 0.000233335 0.000041316 3 2 0 -382.0511755407 -0.0000000215 0.000008842 0.000002103 4 3 0 -382.0511755407 0.0000000000 0.000005874 0.000002881 5 4 0 -382.0511755407 -0.0000000001 0.000001797 0.000000753 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.6 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511755407 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267912655 TOTAL ELECTRON NUMBER = 70.0029044404 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.44 TOTAL CPU TIME = 2230.1 ( 37.2 MIN) TOTAL WALL CLOCK TIME= 2323.8 SECONDS, CPU UTILIZATION IS 95.96% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2230.2 ( 37.2 MIN) TOTAL WALL CLOCK TIME= 2324.5 SECONDS, CPU UTILIZATION IS 95.95% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.66 TOTAL CPU TIME = 2279.9 ( 38.0 MIN) TOTAL WALL CLOCK TIME= 2373.8 SECONDS, CPU UTILIZATION IS 96.05% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 2281.2 ( 38.0 MIN) TOTAL WALL CLOCK TIME= 2375.7 SECONDS, CPU UTILIZATION IS 96.03% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000006 0.000003 0.002009 0.002009 $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -382.0511755407 9.089777373E-05 3.837250351E-05 2.915395693E-05-9.080349131E-05-3.902372647E-05 8.842255119E-05 3.900638484E-05 1.017763093E-04 7.651896104E-05-3.944637496E-05 -1.015204893E-04 3.839785918E-05 9.854261646E-05-7.484299892E-05-9.948771364E-06 -9.229959906E-05 8.159275697E-05-4.005479480E-04-2.008360479E-05-1.049688851E-05 1.391291274E-06 1.998587476E-05 1.052624076E-05-5.126154946E-05-4.004683170E-05 -6.466885366E-05-1.178090925E-05 3.443119645E-05 5.830134596E-05 2.742591408E-04 6.092267569E-05 1.347226788E-04 4.911146841E-07-6.111038909E-05-1.346998202E-04 -4.004840698E-05-7.098998594E-05 1.010602493E-05 2.160837263E-07 7.100360051E-05 -1.006271165E-05-7.282366607E-07-1.158918677E-04-3.995266911E-05-1.535212105E-06 1.159007985E-04 3.989743704E-05 2.351347803E-06 2.809546778E-05 6.887578933E-05 -1.260320596E-07-2.812643468E-05-6.889952908E-05 3.379301056E-06-7.471618392E-06 -2.429903469E-05 4.418006655E-08 7.483808885E-06 2.429563506E-05 1.351278137E-06 5.892066834E-06 3.464098054E-06 2.008768701E-03 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.436433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 2281.3 ( 38.0 MIN) TOTAL WALL CLOCK TIME= 2375.7 SECONDS, CPU UTILIZATION IS 96.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673819 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 2282.0 ( 38.0 MIN) TOTAL WALL CLOCK TIME= 2376.3 SECONDS, CPU UTILIZATION IS 96.03% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511300908 -382.0511300908 0.002840935 0.000808298 2 1 0 -382.0511374969 -0.0000074061 0.001524300 0.000416729 3 2 0 -382.0511370207 0.0000004762 0.001093562 0.000525209 4 3 0 -382.0511380698 -0.0000010491 0.000151386 0.000069122 5 4 0 -382.0511380917 -0.0000000218 0.000037432 0.000013300 6 5 0 -382.0511380925 -0.0000000008 0.000014295 0.000006874 7 6 0 -382.0511380926 -0.0000000002 0.000005619 0.000001704 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.7 SECONDS ( 13.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511380926 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5265502386 TOTAL ELECTRON NUMBER = 70.0029259866 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.52 TOTAL CPU TIME = 2382.5 ( 39.7 MIN) TOTAL WALL CLOCK TIME= 2480.0 SECONDS, CPU UTILIZATION IS 96.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2382.7 ( 39.7 MIN) TOTAL WALL CLOCK TIME= 2480.0 SECONDS, CPU UTILIZATION IS 96.08% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.78 TOTAL CPU TIME = 2432.5 ( 40.5 MIN) TOTAL WALL CLOCK TIME= 2531.8 SECONDS, CPU UTILIZATION IS 96.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 2433.8 ( 40.6 MIN) TOTAL WALL CLOCK TIME= 2533.1 SECONDS, CPU UTILIZATION IS 96.08% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.004904 -0.000450 0.000000 0.004925 $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -382.0511380926 -2.316503859E-03 3.083196238E-04 0.000000000E+00-1.521672799E-04-3.760778808E-05 0.000000000E+00-3.995137030E-04 3.768612394E-05 0.000000000E+00 6.149931900E-05 -8.547734442E-05 0.000000000E+00 1.691770161E-04-1.393701005E-04 0.000000000E+00 -3.506172560E-04 2.914819408E-04 0.000000000E+00-8.627932203E-06 8.944983368E-06 0.000000000E+00 2.186499745E-05 9.591744950E-06 0.000000000E+00-4.319982827E-05 -6.251221337E-05 0.000000000E+00 4.098735580E-05 4.436395225E-05 0.000000000E+00 9.363027089E-05 1.399283559E-04 0.000000000E+00 7.637782921E-03 1.274745121E-03 0.000000000E+00-7.087900464E-05 9.606608131E-06 0.000000000E+00-7.846841810E-04 7.238327873E-04 0.000000000E+00-1.256296052E-04-5.722416427E-05 0.000000000E+00 -3.726797845E-03-2.251589767E-03 0.000000000E+00 2.837888546E-05 6.767226448E-05 0.000000000E+00 8.807256659E-05 1.067323410E-05 0.000000000E+00-8.014072929E-06 -2.437389572E-05 0.000000000E+00-1.547587647E-04-2.686914669E-04 0.000000000E+00 4.904090900E-03-4.496639553E-04 2.188650994E-17 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.020073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 2433.9 ( 40.6 MIN) TOTAL WALL CLOCK TIME= 2533.1 SECONDS, CPU UTILIZATION IS 96.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673576 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.72 TOTAL CPU TIME = 2434.6 ( 40.6 MIN) TOTAL WALL CLOCK TIME= 2533.8 SECONDS, CPU UTILIZATION IS 96.09% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511245267 -382.0511245267 0.001646628 0.000682362 2 1 0 -382.0511282885 -0.0000037618 0.002098132 0.000288446 3 2 0 -382.0511277859 0.0000005026 0.001339459 0.000461235 4 3 0 -382.0511287472 -0.0000009613 0.000082372 0.000031167 5 4 0 -382.0511287529 -0.0000000056 0.000020579 0.000011734 6 5 0 -382.0511287536 -0.0000000008 0.000006341 0.000002798 7 6 0 -382.0511287537 0.0000000000 0.000002455 0.000001219 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.4 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511287537 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5262204722 TOTAL ELECTRON NUMBER = 70.0028445069 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 100.24 TOTAL CPU TIME = 2534.9 ( 42.2 MIN) TOTAL WALL CLOCK TIME= 2635.5 SECONDS, CPU UTILIZATION IS 96.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2535.0 ( 42.3 MIN) TOTAL WALL CLOCK TIME= 2635.5 SECONDS, CPU UTILIZATION IS 96.19% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.71 TOTAL CPU TIME = 2584.7 ( 43.1 MIN) TOTAL WALL CLOCK TIME= 2686.7 SECONDS, CPU UTILIZATION IS 96.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 2586.1 ( 43.1 MIN) TOTAL WALL CLOCK TIME= 2688.0 SECONDS, CPU UTILIZATION IS 96.21% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.008516 -0.000176 0.000000 0.008518 $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -382.0511287537 6.474298135E-04-1.200590785E-03 0.000000000E+00-1.065166717E-04-4.298939328E-05 0.000000000E+00-2.760433099E-04 1.689932126E-04 0.000000000E+00-3.212799769E-05 -1.662654609E-04 0.000000000E+00 9.020178162E-05-1.253462387E-04 0.000000000E+00 2.351413474E-04 8.564320133E-05 0.000000000E+00-4.508779730E-05 2.674809393E-06 0.000000000E+00 3.522032457E-05 1.126519267E-05 0.000000000E+00-5.362186380E-05 -6.005244743E-05 0.000000000E+00 2.554425990E-05 8.850602805E-05 0.000000000E+00 6.959516403E-05 1.295839107E-04 0.000000000E+00 1.347868075E-03 8.747962344E-03 0.000000000E+00-7.255202207E-05 1.015931124E-05 0.000000000E+00 8.251880956E-04 -3.903583425E-03 0.000000000E+00-1.199340013E-04-4.453647596E-05 0.000000000E+00 -2.412082938E-03-3.676828389E-03 0.000000000E+00 2.852895354E-05 7.029369217E-05 0.000000000E+00-3.141534636E-04-1.963434605E-04 0.000000000E+00-6.518911156E-06 -2.541131224E-05 0.000000000E+00 1.339211615E-04 1.268656858E-04 0.000000000E+00 -8.515954603E-03-1.759869488E-04 2.188507831E-17 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.010000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 2586.1 ( 43.1 MIN) TOTAL WALL CLOCK TIME= 2688.0 SECONDS, CPU UTILIZATION IS 96.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 755444 51 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 2586.9 ( 43.1 MIN) TOTAL WALL CLOCK TIME= 2688.6 SECONDS, CPU UTILIZATION IS 96.21% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511593994 -382.0511593994 0.004491903 0.001264598 2 1 0 -382.0511698879 -0.0000104885 0.000331389 0.000129007 3 2 0 -382.0511699957 -0.0000001078 0.000029486 0.000010057 4 3 0 -382.0511699964 -0.0000000007 0.000025323 0.000006660 5 4 0 -382.0511699966 -0.0000000001 0.000009404 0.000003750 6 5 0 -382.0511699966 -0.0000000001 0.000001933 0.000000764 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 80.0 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511699966 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267866235 TOTAL ELECTRON NUMBER = 70.0029043236 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 86.82 TOTAL CPU TIME = 2673.7 ( 44.6 MIN) TOTAL WALL CLOCK TIME= 2777.6 SECONDS, CPU UTILIZATION IS 96.26% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2673.9 ( 44.6 MIN) TOTAL WALL CLOCK TIME= 2777.6 SECONDS, CPU UTILIZATION IS 96.27% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.75 TOTAL CPU TIME = 2723.6 ( 45.4 MIN) TOTAL WALL CLOCK TIME= 2827.5 SECONDS, CPU UTILIZATION IS 96.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 2725.0 ( 45.4 MIN) TOTAL WALL CLOCK TIME= 2828.8 SECONDS, CPU UTILIZATION IS 96.33% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000056 -0.000028 -0.002006 0.002006 $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -382.0511699966 9.327171226E-05 3.913761715E-05-6.350577576E-04-9.081701414E-05-3.915340778E-05 -9.793000158E-06 3.881558549E-05 1.018002094E-04 3.917615576E-05-3.887783150E-05 -1.014025025E-04 6.861407899E-05 9.853470189E-05-7.482694367E-05 7.438853464E-05 -9.864251582E-05 7.462864069E-05 2.754238251E-05-2.007904327E-05-1.054676536E-05 -3.764081646E-05 1.996824270E-05 1.057567400E-05 1.527781308E-06-4.006472711E-05 -6.468937659E-05 3.928517557E-07 3.999091586E-05 6.476207449E-05-3.995251047E-05 6.098904959E-05 1.346431428E-04-9.862065299E-06-5.669382152E-05-1.372465043E-04 1.382955764E-03-7.100512448E-05 1.014777050E-05-5.600948782E-08 6.976812421E-05 -3.412180171E-06-4.456177480E-04-1.159496319E-04-4.003170947E-05 1.187141862E-06 1.101343422E-04 3.512137855E-05-5.231148936E-04 2.809567602E-05 6.891743767E-05 6.532254104E-07-2.788866265E-05-6.837197486E-05 4.761527534E-05-7.433809323E-06 -2.431220735E-05-5.739622233E-08 7.883831489E-06 2.425962679E-05 5.709900568E-05 -5.561053467E-05-2.775854605E-05-2.005500803E-03 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.910309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2725.0 ( 45.4 MIN) TOTAL WALL CLOCK TIME= 2828.8 SECONDS, CPU UTILIZATION IS 96.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673662 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 2725.7 ( 45.4 MIN) TOTAL WALL CLOCK TIME= 2830.1 SECONDS, CPU UTILIZATION IS 96.31% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511708999 -382.0511708999 0.000935493 0.000157289 2 1 0 -382.0511715098 -0.0000006099 0.000389479 0.000053327 3 2 0 -382.0511714876 0.0000000222 0.000249235 0.000098352 4 3 0 -382.0511715263 -0.0000000387 0.000016386 0.000006452 5 4 0 -382.0511715265 -0.0000000002 0.000008461 0.000003808 6 5 0 -382.0511715266 -0.0000000001 0.000002133 0.000001673 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 79.9 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511715266 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5270234228 TOTAL ELECTRON NUMBER = 70.0028691735 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 86.70 TOTAL CPU TIME = 2812.4 ( 46.9 MIN) TOTAL WALL CLOCK TIME= 2916.5 SECONDS, CPU UTILIZATION IS 96.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2812.6 ( 46.9 MIN) TOTAL WALL CLOCK TIME= 2916.5 SECONDS, CPU UTILIZATION IS 96.44% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.89 TOTAL CPU TIME = 2862.5 ( 47.7 MIN) TOTAL WALL CLOCK TIME= 2967.0 SECONDS, CPU UTILIZATION IS 96.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 2863.9 ( 47.7 MIN) TOTAL WALL CLOCK TIME= 2968.3 SECONDS, CPU UTILIZATION IS 96.48% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000781 -0.000497 0.000000 0.000926 $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -382.0511715266 1.606111579E-05 3.713063072E-04 0.000000000E+00-8.899338151E-05-3.899310939E-05 0.000000000E+00 6.021858013E-05 1.230252329E-04 0.000000000E+00-3.533891804E-05 -8.401000155E-05 0.000000000E+00 9.928867119E-05-7.547175177E-05 0.000000000E+00 -1.513224500E-04 5.598263681E-05 0.000000000E+00-1.990961621E-05-2.263057936E-05 0.000000000E+00 1.539696150E-05 1.045758716E-05 0.000000000E+00-4.018886942E-05 -6.478812931E-05 0.000000000E+00 4.010520783E-05 6.454403242E-05 0.000000000E+00 6.149466891E-05 1.350794831E-04 0.000000000E+00-9.007329497E-04 5.954619877E-04 0.000000000E+00-7.091625957E-05 1.033961054E-05 0.000000000E+00 9.557980393E-04 -7.519002091E-04 0.000000000E+00-1.168899071E-04-3.732356546E-05 0.000000000E+00 1.993441881E-04-2.674786974E-04 0.000000000E+00 2.797507732E-05 6.937118209E-05 0.000000000E+00-6.543388669E-05-9.174663299E-05 0.000000000E+00-7.289656687E-06 -2.425241927E-05 0.000000000E+00 2.133338483E-05 2.302703565E-05 0.000000000E+00 -7.808411827E-04-4.972525622E-04 2.188877707E-17 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.045954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2863.9 ( 47.7 MIN) TOTAL WALL CLOCK TIME= 2968.3 SECONDS, CPU UTILIZATION IS 96.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673604 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 2864.6 ( 47.7 MIN) TOTAL WALL CLOCK TIME= 2969.0 SECONDS, CPU UTILIZATION IS 96.49% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511561321 -382.0511561321 0.001164690 0.000275697 2 1 0 -382.0511564669 -0.0000003348 0.001287590 0.000278764 3 2 0 -382.0511565786 -0.0000001117 0.000730275 0.000257273 4 3 0 -382.0511568289 -0.0000002503 0.000071820 0.000032606 5 4 0 -382.0511568378 -0.0000000089 0.000016143 0.000011425 6 5 0 -382.0511568381 -0.0000000003 0.000003859 0.000004038 7 6 0 -382.0511568381 0.0000000000 0.000002471 0.000000798 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.1 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511568381 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5258286163 TOTAL ELECTRON NUMBER = 70.0029122639 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 99.92 TOTAL CPU TIME = 2964.5 ( 49.4 MIN) TOTAL WALL CLOCK TIME= 3069.4 SECONDS, CPU UTILIZATION IS 96.58% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2964.7 ( 49.4 MIN) TOTAL WALL CLOCK TIME= 3069.4 SECONDS, CPU UTILIZATION IS 96.59% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.59 TOTAL CPU TIME = 3014.3 ( 50.2 MIN) TOTAL WALL CLOCK TIME= 3118.7 SECONDS, CPU UTILIZATION IS 96.65% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 3015.7 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3120.0 SECONDS, CPU UTILIZATION IS 96.66% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001674 0.000461 0.000000 0.001736 $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -382.0511568381 5.355677980E-05 1.368566799E-05 0.000000000E+00-9.111216212E-05-3.674322772E-05 0.000000000E+00 1.808578783E-05 1.158949778E-04 0.000000000E+00-3.993606720E-05 -1.029258553E-04 0.000000000E+00 9.829186266E-05-7.547005034E-05 0.000000000E+00 -9.879389979E-05 8.108237396E-05 0.000000000E+00-1.935053176E-05-1.207532835E-05 0.000000000E+00 2.058066514E-05 1.088062501E-05 0.000000000E+00-4.035799620E-05 -6.452751636E-05 0.000000000E+00 3.960834319E-05 6.590548040E-05 0.000000000E+00 6.103026563E-05 1.363389000E-04 0.000000000E+00 6.533435703E-04-3.922569552E-03 0.000000000E+00-7.094715322E-05 1.023130867E-05 0.000000000E+00-6.592512867E-04 3.912707905E-03 0.000000000E+00-1.159178867E-04-3.837481932E-05 0.000000000E+00 2.124090752E-04-1.071015867E-04 0.000000000E+00 2.802350137E-05 6.906623328E-05 0.000000000E+00-4.948696546E-05-7.487659829E-05 0.000000000E+00-7.380462801E-06 -2.407949761E-05 0.000000000E+00 7.604560904E-06 4.295055939E-05 0.000000000E+00 1.673722803E-03 4.605281677E-04 2.188879606E-17 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.010000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3015.7 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3120.6 SECONDS, CPU UTILIZATION IS 96.64% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 687591 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 3016.4 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3121.3 SECONDS, CPU UTILIZATION IS 96.64% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511738576 -382.0511738576 0.001833528 0.000264104 2 1 0 -382.0511753593 -0.0000015017 0.000239017 0.000036533 3 2 0 -382.0511753823 -0.0000000230 0.000010790 0.000002461 4 3 0 -382.0511753822 0.0000000000 0.000007123 0.000003392 5 4 0 -382.0511753823 -0.0000000001 0.000002340 0.000000715 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.5 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511753823 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267912492 TOTAL ELECTRON NUMBER = 70.0029042323 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.27 TOTAL CPU TIME = 3089.7 ( 51.5 MIN) TOTAL WALL CLOCK TIME= 3194.2 SECONDS, CPU UTILIZATION IS 96.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3089.9 ( 51.5 MIN) TOTAL WALL CLOCK TIME= 3194.9 SECONDS, CPU UTILIZATION IS 96.71% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.62 TOTAL CPU TIME = 3139.5 ( 52.3 MIN) TOTAL WALL CLOCK TIME= 3244.8 SECONDS, CPU UTILIZATION IS 96.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 3140.8 ( 52.3 MIN) TOTAL WALL CLOCK TIME= 3246.1 SECONDS, CPU UTILIZATION IS 96.76% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000002 -0.000005 0.002041 0.002041 $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -382.0511753823 9.038123513E-05 3.916036931E-05 2.371967181E-05-9.072982643E-05-3.916182571E-05 1.244342554E-06 3.887616293E-05 1.018877901E-04-1.073924679E-05-3.882116499E-05 -1.014656269E-04 1.022238936E-06 9.859403744E-05-7.481066240E-05-1.017256238E-06 -9.851850413E-05 7.456981827E-05 2.527483115E-05-2.008278794E-05-1.045366985E-05 -2.744704225E-07 1.999829383E-05 1.052456922E-05-2.113000096E-06-4.004226098E-05 -6.466012308E-05 3.876531222E-08 4.001936199E-05 6.467392713E-05-5.508557421E-07 6.094075714E-05 1.347058157E-04 4.941306934E-07-5.911885814E-05-1.438176923E-04 -4.461746762E-04-7.099655962E-05 1.011209365E-05 1.086852078E-07 6.894406977E-05 -1.964113995E-06 3.057341796E-04-1.158991537E-04-3.999672721E-05-1.389417562E-07 1.163060687E-04 4.050495432E-05 5.527784666E-05 2.809747168E-05 6.887588088E-05 -4.835330245E-08-2.803503326E-05-6.872081328E-05 1.405946336E-04-7.472576021E-06 -2.430111751E-05 4.464264904E-08 7.559266489E-06 2.433715384E-05-9.249716765E-05 1.843807228E-06-5.061276496E-06 2.041067463E-03 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.325500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3140.9 ( 52.3 MIN) TOTAL WALL CLOCK TIME= 3246.1 SECONDS, CPU UTILIZATION IS 96.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673786 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.72 TOTAL CPU TIME = 3141.6 ( 52.4 MIN) TOTAL WALL CLOCK TIME= 3246.7 SECONDS, CPU UTILIZATION IS 96.76% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511287323 -382.0511287323 0.001456763 0.000668964 2 1 0 -382.0511317666 -0.0000030342 0.001636635 0.000237593 3 2 0 -382.0511314368 0.0000003297 0.001105979 0.000381650 4 3 0 -382.0511320779 -0.0000006411 0.000067826 0.000029118 5 4 0 -382.0511320827 -0.0000000048 0.000025691 0.000016076 6 5 0 -382.0511320834 -0.0000000008 0.000007133 0.000004394 7 6 0 -382.0511320835 -0.0000000001 0.000002376 0.000000785 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.2 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511320835 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5274972103 TOTAL ELECTRON NUMBER = 70.0029144866 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 99.94 TOTAL CPU TIME = 3241.5 ( 54.0 MIN) TOTAL WALL CLOCK TIME= 3346.6 SECONDS, CPU UTILIZATION IS 96.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3241.7 ( 54.0 MIN) TOTAL WALL CLOCK TIME= 3347.2 SECONDS, CPU UTILIZATION IS 96.85% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.61 TOTAL CPU TIME = 3291.3 ( 54.9 MIN) TOTAL WALL CLOCK TIME= 3396.5 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 3292.7 ( 54.9 MIN) TOTAL WALL CLOCK TIME= 3397.8 SECONDS, CPU UTILIZATION IS 96.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000923 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.006430 -0.001145 0.000000 0.006531 $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -382.0511320835 -4.002929531E-04-1.860888726E-04 0.000000000E+00-7.236663252E-05-4.618323710E-05 0.000000000E+00 6.559338128E-05 1.712814692E-04 0.000000000E+00-5.380663849E-05 -1.152659494E-04 0.000000000E+00 6.473167680E-05-6.460879117E-05 0.000000000E+00 -6.779358402E-05 1.150345903E-05 0.000000000E+00-2.103657863E-05-9.687625324E-06 0.000000000E+00 2.092824252E-05 1.080670304E-05 0.000000000E+00-4.378910133E-05 -6.320422985E-05 0.000000000E+00 3.258138846E-05 5.651569677E-05 0.000000000E+00 5.192921322E-05 1.347809512E-04 0.000000000E+00-3.963762648E-03-2.739486235E-03 0.000000000E+00-7.143101856E-05 1.065847377E-05 0.000000000E+00 1.535851367E-04 8.588918445E-05 0.000000000E+00-1.143412399E-04-2.869009225E-05 0.000000000E+00 8.971686153E-03 1.180980070E-03 0.000000000E+00 2.796147775E-05 7.033024047E-05 0.000000000E+00-8.420245106E-04 5.034313001E-04 0.000000000E+00-7.083843379E-06 -2.408118220E-05 0.000000000E+00-3.731267921E-03 1.041118666E-03 0.000000000E+00 -6.429827056E-03-1.144909652E-03 2.189194030E-17 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.678224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3292.7 ( 54.9 MIN) TOTAL WALL CLOCK TIME= 3397.8 SECONDS, CPU UTILIZATION IS 96.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673623 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.72 TOTAL CPU TIME = 3293.4 ( 54.9 MIN) TOTAL WALL CLOCK TIME= 3398.4 SECONDS, CPU UTILIZATION IS 96.91% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511223374 -382.0511223374 0.001631252 0.000571004 2 1 0 -382.0511257031 -0.0000033656 0.001298765 0.000193441 3 2 0 -382.0511254444 0.0000002586 0.000935491 0.000334752 4 3 0 -382.0511259053 -0.0000004609 0.000065462 0.000028457 5 4 0 -382.0511259106 -0.0000000053 0.000021611 0.000012996 6 5 0 -382.0511259111 -0.0000000005 0.000005330 0.000004832 7 6 0 -382.0511259112 -0.0000000001 0.000002540 0.000000793 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.1 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511259112 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5273240083 TOTAL ELECTRON NUMBER = 70.0028691988 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 99.92 TOTAL CPU TIME = 3393.3 ( 56.6 MIN) TOTAL WALL CLOCK TIME= 3498.9 SECONDS, CPU UTILIZATION IS 96.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3393.5 ( 56.6 MIN) TOTAL WALL CLOCK TIME= 3498.9 SECONDS, CPU UTILIZATION IS 96.99% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.68 TOTAL CPU TIME = 3443.2 ( 57.4 MIN) TOTAL WALL CLOCK TIME= 3548.8 SECONDS, CPU UTILIZATION IS 97.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 3444.5 ( 57.4 MIN) TOTAL WALL CLOCK TIME= 3550.1 SECONDS, CPU UTILIZATION IS 97.03% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000923 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.001428 -0.000898 0.000000 0.001687 $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -382.0511259112 -4.504040057E-05 2.059736873E-04 0.000000000E+00-7.104701422E-05-3.609555906E-05 0.000000000E+00 1.079955070E-04 1.109466326E-04 0.000000000E+00-6.667289586E-05 -1.070602207E-04 0.000000000E+00 8.200548056E-05-5.358310909E-05 0.000000000E+00 -4.450306229E-05 2.318556534E-05 0.000000000E+00-1.743366775E-05-8.963063216E-06 0.000000000E+00 2.057082553E-05 1.058479346E-05 0.000000000E+00-3.726058289E-05 -6.528258335E-05 0.000000000E+00 6.330099762E-05 6.173563785E-05 0.000000000E+00 5.013727902E-05 1.393923991E-04 0.000000000E+00-2.433241942E-03-3.894715959E-03 0.000000000E+00-7.047704158E-05 1.031661641E-05 0.000000000E+00-2.355801322E-04 -1.577833345E-04 0.000000000E+00-1.114336260E-04-3.125860459E-05 0.000000000E+00 1.244581326E-03 8.742949194E-03 0.000000000E+00 2.793149334E-05 6.858903797E-05 0.000000000E+00 5.432926894E-04-4.024796108E-03 0.000000000E+00-7.941414403E-06 -2.330477852E-05 0.000000000E+00 1.000816181E-03-9.708302438E-04 0.000000000E+00 1.428361789E-03-8.976212521E-04 2.189191335E-17 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.010000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3444.6 ( 57.4 MIN) TOTAL WALL CLOCK TIME= 3550.1 SECONDS, CPU UTILIZATION IS 97.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 735374 50 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 3445.3 ( 57.4 MIN) TOTAL WALL CLOCK TIME= 3550.7 SECONDS, CPU UTILIZATION IS 97.03% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511622172 -382.0511622172 0.004596652 0.001232483 2 1 0 -382.0511711440 -0.0000089269 0.000378092 0.000127797 3 2 0 -382.0511712345 -0.0000000904 0.000029176 0.000009970 4 3 0 -382.0511712351 -0.0000000006 0.000021928 0.000005522 5 4 0 -382.0511712353 -0.0000000002 0.000008009 0.000002732 6 5 0 -382.0511712353 0.0000000000 0.000000932 0.000000500 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 79.9 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511712353 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267863577 TOTAL ELECTRON NUMBER = 70.0029044492 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 86.61 TOTAL CPU TIME = 3531.9 ( 58.9 MIN) TOTAL WALL CLOCK TIME= 3637.1 SECONDS, CPU UTILIZATION IS 97.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3532.1 ( 58.9 MIN) TOTAL WALL CLOCK TIME= 3637.8 SECONDS, CPU UTILIZATION IS 97.10% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.57 TOTAL CPU TIME = 3581.7 ( 59.7 MIN) TOTAL WALL CLOCK TIME= 3687.0 SECONDS, CPU UTILIZATION IS 97.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 3583.0 ( 59.7 MIN) TOTAL WALL CLOCK TIME= 3688.3 SECONDS, CPU UTILIZATION IS 97.14% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000923 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000105 0.000024 -0.005202 0.005204 $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -382.0511712353 9.138998978E-05 3.859754193E-05 5.564399177E-05-9.081512815E-05-3.917574176E-05 -5.019134384E-07 3.869943229E-05 1.017116515E-04 1.456990756E-05-3.883268149E-05 -1.014604702E-04-4.835602374E-06 9.847353938E-05-7.481401410E-05-9.291128266E-07 -9.863504072E-05 7.481351422E-05 5.307059893E-06-2.004487019E-05-1.058689105E-05 1.273356867E-06 2.001633111E-05 1.053494847E-05 2.358587338E-07-4.004445348E-05 -6.469009292E-05-1.087222457E-06 4.010588289E-05 6.471362383E-05 1.906132766E-06 6.103063437E-05 1.347052654E-04 7.123766264E-07-5.726606475E-05-1.301166193E-04 -5.226411331E-04-7.099521621E-05 1.011392088E-05-7.572799084E-08 7.093586525E-05 -1.061199000E-05 5.522641566E-05-1.158969067E-04-4.001984639E-05 1.090046535E-08 1.181774886E-04 4.183771279E-05 1.135351546E-03 2.809262270E-05 6.890134196E-05 -2.104172201E-08-2.729629428E-05-7.593950895E-05-3.867321875E-04-7.448127150E-06 -2.430347070E-05-1.649961039E-07 3.529967695E-07 2.578912438E-05-3.532486086E-04 1.049095339E-04 2.438847919E-05-5.202456374E-03 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.984712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3583.0 ( 59.7 MIN) TOTAL WALL CLOCK TIME= 3688.3 SECONDS, CPU UTILIZATION IS 97.15% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673663 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 3583.8 ( 59.7 MIN) TOTAL WALL CLOCK TIME= 3689.0 SECONDS, CPU UTILIZATION IS 97.15% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511730695 -382.0511730695 0.001022862 0.000182628 2 1 0 -382.0511737466 -0.0000006771 0.000463792 0.000058285 3 2 0 -382.0511737179 0.0000000287 0.000279622 0.000104385 4 3 0 -382.0511737662 -0.0000000483 0.000016619 0.000004413 5 4 0 -382.0511737663 -0.0000000001 0.000008405 0.000004099 6 5 0 -382.0511737664 -0.0000000001 0.000001339 0.000000603 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 79.8 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511737664 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5266846311 TOTAL ELECTRON NUMBER = 70.0029279941 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 86.61 TOTAL CPU TIME = 3670.4 ( 61.2 MIN) TOTAL WALL CLOCK TIME= 3776.0 SECONDS, CPU UTILIZATION IS 97.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3670.6 ( 61.2 MIN) TOTAL WALL CLOCK TIME= 3776.0 SECONDS, CPU UTILIZATION IS 97.21% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.57 TOTAL CPU TIME = 3720.1 ( 62.0 MIN) TOTAL WALL CLOCK TIME= 3825.9 SECONDS, CPU UTILIZATION IS 97.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 3721.5 ( 62.0 MIN) TOTAL WALL CLOCK TIME= 3827.2 SECONDS, CPU UTILIZATION IS 97.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000358 0.000511 0.000000 0.000624 $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -382.0511737664 1.083765042E-04 5.301840916E-05 0.000000000E+00-9.127116698E-05-4.007911473E-05 0.000000000E+00 3.985480522E-05 1.028575336E-04 0.000000000E+00-3.772056187E-05 -9.928891019E-05 0.000000000E+00 9.969919035E-05-7.401454696E-05 0.000000000E+00 -1.107296571E-04 6.579130936E-05 0.000000000E+00-1.909208699E-05-9.667721181E-06 0.000000000E+00 1.950500575E-05 1.081190336E-05 0.000000000E+00-3.994426867E-05 -6.476593465E-05 0.000000000E+00 2.943445279E-05 7.488632876E-05 0.000000000E+00 6.069335734E-05 1.332378100E-04 0.000000000E+00 5.581592211E-05-4.200029498E-04 0.000000000E+00-7.113158853E-05 1.004543297E-05 0.000000000E+00 3.361302117E-05 -3.150260563E-05 0.000000000E+00-1.156893049E-04-4.226660624E-05 0.000000000E+00 -7.105598296E-04 6.281325702E-04 0.000000000E+00 2.814333855E-05 6.882864893E-05 0.000000000E+00 7.028465793E-04-6.652993442E-04 0.000000000E+00-7.331335524E-06 -2.453747299E-05 0.000000000E+00 2.548762346E-05 3.238152602E-04 0.000000000E+00 3.584844825E-04 5.112697282E-04 2.188876602E-17 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.721087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3721.5 ( 62.0 MIN) TOTAL WALL CLOCK TIME= 3827.2 SECONDS, CPU UTILIZATION IS 97.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673626 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 3722.2 ( 62.0 MIN) TOTAL WALL CLOCK TIME= 3827.8 SECONDS, CPU UTILIZATION IS 97.24% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511554601 -382.0511554601 0.001421289 0.000314617 2 1 0 -382.0511556480 -0.0000001879 0.001595931 0.000315198 3 2 0 -382.0511558813 -0.0000002333 0.000725090 0.000255856 4 3 0 -382.0511561537 -0.0000002724 0.000059588 0.000031772 5 4 0 -382.0511561593 -0.0000000056 0.000020002 0.000013759 6 5 0 -382.0511561599 -0.0000000006 0.000003483 0.000002350 7 6 0 -382.0511561599 0.0000000000 0.000002366 0.000000799 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.2 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511561599 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5277834827 TOTAL ELECTRON NUMBER = 70.0029153999 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 99.92 TOTAL CPU TIME = 3822.2 ( 63.7 MIN) TOTAL WALL CLOCK TIME= 3927.7 SECONDS, CPU UTILIZATION IS 97.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3822.3 ( 63.7 MIN) TOTAL WALL CLOCK TIME= 3927.7 SECONDS, CPU UTILIZATION IS 97.32% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.57 TOTAL CPU TIME = 3871.9 ( 64.5 MIN) TOTAL WALL CLOCK TIME= 3977.6 SECONDS, CPU UTILIZATION IS 97.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 3873.3 ( 64.6 MIN) TOTAL WALL CLOCK TIME= 3978.9 SECONDS, CPU UTILIZATION IS 97.35% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.003985 0.000969 0.000000 0.004101 $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -382.0511561599 1.066767735E-04 4.450326364E-05 0.000000000E+00-8.960119227E-05-4.081859911E-05 0.000000000E+00 4.134269966E-05 1.010428591E-04 0.000000000E+00-3.930907818E-05 -9.785878982E-05 0.000000000E+00 9.876836802E-05-7.706623809E-05 0.000000000E+00 -8.543096774E-05 8.157948201E-05 0.000000000E+00-1.966550550E-05-1.090151670E-05 0.000000000E+00 2.014471582E-05 1.052565184E-05 0.000000000E+00-3.987671030E-05 -6.479319217E-05 0.000000000E+00 4.087661807E-05 7.574325693E-05 0.000000000E+00 5.976131012E-05 1.347884471E-04 0.000000000E+00 1.852117093E-05-2.620185130E-04 0.000000000E+00-7.082995856E-05 9.956762515E-06 0.000000000E+00 4.839566574E-05 -1.604726459E-05 0.000000000E+00-1.147689766E-04-4.308413441E-05 0.000000000E+00 7.043158085E-04-4.030334165E-03 0.000000000E+00 2.819832049E-05 6.820975485E-05 0.000000000E+00-6.318617264E-04 4.127154560E-03 0.000000000E+00-7.686364003E-06 -2.424208792E-05 0.000000000E+00-6.797097126E-05 1.366046314E-05 0.000000000E+00 3.985158664E-03 9.693456268E-04 2.188880212E-17 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.010000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3873.3 ( 64.6 MIN) TOTAL WALL CLOCK TIME= 3978.9 SECONDS, CPU UTILIZATION IS 97.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 685689 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 3874.0 ( 64.6 MIN) TOTAL WALL CLOCK TIME= 3979.5 SECONDS, CPU UTILIZATION IS 97.35% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511739945 -382.0511739945 0.001970765 0.000311249 2 1 0 -382.0511756358 -0.0000016413 0.000254654 0.000036331 3 2 0 -382.0511756607 -0.0000000250 0.000010461 0.000002185 4 3 0 -382.0511756607 0.0000000000 0.000007128 0.000002990 5 4 0 -382.0511756608 -0.0000000001 0.000001711 0.000000475 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.5 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511756608 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267911891 TOTAL ELECTRON NUMBER = 70.0029043904 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.31 TOTAL CPU TIME = 3947.3 ( 65.8 MIN) TOTAL WALL CLOCK TIME= 4053.1 SECONDS, CPU UTILIZATION IS 97.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 3947.5 ( 65.8 MIN) TOTAL WALL CLOCK TIME= 4053.1 SECONDS, CPU UTILIZATION IS 97.39% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.57 TOTAL CPU TIME = 3997.1 ( 66.6 MIN) TOTAL WALL CLOCK TIME= 4103.0 SECONDS, CPU UTILIZATION IS 97.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.35 TOTAL CPU TIME = 3998.4 ( 66.6 MIN) TOTAL WALL CLOCK TIME= 4104.3 SECONDS, CPU UTILIZATION IS 97.42% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000002 0.000002 0.002500 0.002500 $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -382.0511756608 9.084142071E-05 3.889494381E-05-8.213750587E-05-9.078785846E-05-3.912747420E-05 -7.797730422E-07 3.893660469E-05 1.018346747E-04 1.201221176E-07-3.879050669E-05 -1.014782274E-04 1.594358917E-06 9.856303713E-05-7.480835554E-05 2.443542831E-06 -9.849507523E-05 7.460856252E-05 1.715932405E-06-2.007334047E-05-1.051183801E-05 -9.094072664E-07 2.000769636E-05 1.050767638E-05 1.636739549E-07-4.005680630E-05 -6.468680842E-05-6.809872136E-08 4.006181919E-05 6.466173567E-05 3.320563817E-06 6.099804901E-05 1.347379124E-04 6.397840952E-07-6.174823829E-05-1.351605903E-04 4.762590789E-05-7.099458642E-05 1.008973949E-05 4.480387535E-08 7.095094704E-05 -1.021055986E-05 1.405040512E-04-1.158898690E-04-3.998022899E-05-1.603923152E-07 1.145984170E-04 4.936424257E-05-3.865989215E-04 2.810152734E-05 6.883523214E-05 1.634762305E-07-2.637919698E-05-7.744468017E-05 2.501789881E-04-7.506724723E-06 -2.429458782E-05-2.148570635E-07 7.662684068E-06 2.416863068E-05 2.235375039E-05 -2.263010807E-06 1.645735687E-06 2.500234147E-03 1 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.309983 -0.090997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3998.5 ( 66.6 MIN) TOTAL WALL CLOCK TIME= 4104.3 SECONDS, CPU UTILIZATION IS 97.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673666 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.74 TOTAL CPU TIME = 3999.2 ( 66.7 MIN) TOTAL WALL CLOCK TIME= 4105.0 SECONDS, CPU UTILIZATION IS 97.42% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511564323 -382.0511564323 0.001370298 0.000285226 2 1 0 -382.0511566069 -0.0000001746 0.001530467 0.000305394 3 2 0 -382.0511568120 -0.0000002051 0.000710461 0.000251360 4 3 0 -382.0511570702 -0.0000002582 0.000054435 0.000030582 5 4 0 -382.0511570753 -0.0000000051 0.000018620 0.000013034 6 5 0 -382.0511570758 -0.0000000005 0.000003288 0.000002392 7 6 0 -382.0511570758 0.0000000000 0.000002367 0.000000836 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.1 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511570758 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5277570515 TOTAL ELECTRON NUMBER = 70.0028903630 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 99.94 TOTAL CPU TIME = 4099.1 ( 68.3 MIN) TOTAL WALL CLOCK TIME= 4204.8 SECONDS, CPU UTILIZATION IS 97.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 4099.3 ( 68.3 MIN) TOTAL WALL CLOCK TIME= 4204.8 SECONDS, CPU UTILIZATION IS 97.49% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.58 TOTAL CPU TIME = 4148.9 ( 69.1 MIN) TOTAL WALL CLOCK TIME= 4254.7 SECONDS, CPU UTILIZATION IS 97.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 4150.3 ( 69.2 MIN) TOTAL WALL CLOCK TIME= 4256.0 SECONDS, CPU UTILIZATION IS 97.52% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000077 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.003006 0.001103 0.000000 0.003202 $VIB IVIB= 1 IATOM= 20 ICOORD= 1 E= -382.0511570758 9.047280440E-05 1.176560116E-05 0.000000000E+00-8.957318837E-05-4.123487800E-05 0.000000000E+00 3.548294690E-05 1.069087512E-04 0.000000000E+00-3.918779671E-05 -9.934237311E-05 0.000000000E+00 9.679450322E-05-7.931368467E-05 0.000000000E+00 -9.401485934E-05 7.280483745E-05 0.000000000E+00-2.021711684E-05-1.145114170E-05 0.000000000E+00 1.977467467E-05 1.042911816E-05 0.000000000E+00-4.058200869E-05 -6.436692687E-05 0.000000000E+00 4.128571843E-05 6.434218462E-05 0.000000000E+00 6.016777753E-05 1.347164096E-04 0.000000000E+00-2.256264170E-04-6.996892703E-06 0.000000000E+00-7.093266178E-05 1.007914868E-05 0.000000000E+00 8.502147331E-05 -1.003293102E-05 0.000000000E+00-1.154095024E-04-4.174901490E-05 0.000000000E+00 -3.722910898E-03 1.056670538E-03 0.000000000E+00 2.818524791E-05 6.854154543E-05 0.000000000E+00-9.667336422E-06-1.443691107E-04 0.000000000E+00-7.607298153E-06 -2.427195495E-05 0.000000000E+00 3.978543937E-03-1.013129226E-03 0.000000000E+00 3.005898044E-03 1.103137947E-03 2.188880005E-17 1 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.080997 0.000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 4150.3 ( 69.2 MIN) TOTAL WALL CLOCK TIME= 4256.0 SECONDS, CPU UTILIZATION IS 97.52% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 673623 45 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.72 TOTAL CPU TIME = 4151.0 ( 69.2 MIN) TOTAL WALL CLOCK TIME= 4256.6 SECONDS, CPU UTILIZATION IS 97.52% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511706725 -382.0511706725 0.000975560 0.000194201 2 1 0 -382.0511712786 -0.0000006061 0.000670560 0.000087651 3 2 0 -382.0511712238 0.0000000548 0.000399047 0.000146891 4 3 0 -382.0511713185 -0.0000000948 0.000020866 0.000008578 5 4 0 -382.0511713188 -0.0000000003 0.000010783 0.000006581 6 5 0 -382.0511713190 -0.0000000001 0.000002372 0.000001670 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 79.8 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511713190 AFTER 6 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5265582584 TOTAL ELECTRON NUMBER = 70.0029047668 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 86.59 TOTAL CPU TIME = 4237.6 ( 70.6 MIN) TOTAL WALL CLOCK TIME= 4343.7 SECONDS, CPU UTILIZATION IS 97.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 4237.8 ( 70.6 MIN) TOTAL WALL CLOCK TIME= 4343.7 SECONDS, CPU UTILIZATION IS 97.56% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.57 TOTAL CPU TIME = 4287.4 ( 71.5 MIN) TOTAL WALL CLOCK TIME= 4393.0 SECONDS, CPU UTILIZATION IS 97.60% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 4288.7 ( 71.5 MIN) TOTAL WALL CLOCK TIME= 4394.2 SECONDS, CPU UTILIZATION IS 97.60% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000077 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.001423 0.000680 0.000000 0.001577 $VIB IVIB= 1 IATOM= 20 ICOORD= 2 E= -382.0511713190 7.817014467E-05 5.907744558E-06 0.000000000E+00-9.008386559E-05-3.909010561E-05 0.000000000E+00 3.015743182E-05 1.100356447E-04 0.000000000E+00-3.905935315E-05 -9.954417864E-05 0.000000000E+00 9.839065482E-05-7.773767314E-05 0.000000000E+00 -9.720617330E-05 6.921820062E-05 0.000000000E+00-2.000141894E-05-1.013796615E-05 0.000000000E+00 1.943561179E-05 1.059601952E-05 0.000000000E+00-4.114046265E-05 -6.436448277E-05 0.000000000E+00 3.743711618E-05 6.808669446E-05 0.000000000E+00 6.118021586E-05 1.330259900E-04 0.000000000E+00-3.559970691E-04-3.195075545E-05 0.000000000E+00-7.125169216E-05 1.016994234E-05 0.000000000E+00 6.965891742E-05 8.782330680E-06 0.000000000E+00-1.163222803E-04-4.099671852E-05 0.000000000E+00 1.156799051E-03-9.640591526E-04 0.000000000E+00 2.814750039E-05 6.919086917E-05 0.000000000E+00 2.700950393E-04-7.963806896E-05 0.000000000E+00-7.199499874E-06 -2.459339283E-05 0.000000000E+00-1.011209868E-03 9.470990586E-04 0.000000000E+00 -1.422970762E-03 6.802535830E-04 2.188876273E-17 1 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -2.672387 0.447498 0.000000 2 C 2.672387 -0.447498 0.000000 3 C -0.924096 2.488298 0.000000 4 C 0.924096 -2.488298 0.000000 5 C 1.690315 2.053751 0.000000 6 C -1.690315 -2.053751 0.000000 7 H -1.641481 4.436703 0.000000 8 H 1.641481 -4.436703 0.000000 9 H 2.998879 3.661612 0.000000 10 H -2.998879 -3.661612 0.000000 11 C 5.446433 -1.010073 0.000000 12 C -5.446433 1.010073 0.000000 13 H 5.920309 -3.035954 0.000000 14 H -5.920309 3.035954 0.000000 15 C 7.335500 0.688224 0.000000 16 C -7.335500 -0.688224 0.000000 17 H 6.994712 2.731087 0.000000 18 H -6.994712 -2.731087 0.000000 19 H 9.319983 0.090997 0.000000 20 H -9.319983 -0.090997 0.010000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 4288.7 ( 71.5 MIN) TOTAL WALL CLOCK TIME= 4394.2 SECONDS, CPU UTILIZATION IS 97.60% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 682268 46 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.73 TOTAL CPU TIME = 4289.5 ( 71.5 MIN) TOTAL WALL CLOCK TIME= 4395.5 SECONDS, CPU UTILIZATION IS 97.59% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.181E-08 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -382.0511739702 -382.0511739702 0.001998629 0.000298205 2 1 0 -382.0511756488 -0.0000016786 0.000256344 0.000033259 3 2 0 -382.0511756741 -0.0000000253 0.000010874 0.000002229 4 3 0 -382.0511756741 0.0000000000 0.000007472 0.000003030 5 4 0 -382.0511756742 -0.0000000001 0.000001766 0.000000517 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 66.5 SECONDS ( 13.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -382.0511756742 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -46.5267912139 TOTAL ELECTRON NUMBER = 70.0029044553 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 73.32 TOTAL CPU TIME = 4362.8 ( 72.7 MIN) TOTAL WALL CLOCK TIME= 4468.5 SECONDS, CPU UTILIZATION IS 97.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 4363.0 ( 72.7 MIN) TOTAL WALL CLOCK TIME= 4468.5 SECONDS, CPU UTILIZATION IS 97.64% GRID DFT GRADIENT REQUIRES 639821 WORDS OF MEMORY. STEP CPU TIME = 49.57 TOTAL CPU TIME = 4412.5 ( 73.5 MIN) TOTAL WALL CLOCK TIME= 4518.4 SECONDS, CPU UTILIZATION IS 97.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 4413.9 ( 73.6 MIN) TOTAL WALL CLOCK TIME= 4519.7 SECONDS, CPU UTILIZATION IS 97.66% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000077 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000008 -0.000004 0.002396 0.002396 $VIB IVIB= 1 IATOM= 20 ICOORD= 3 E= -382.0511756742 9.079600474E-05 3.885806631E-05 1.290823795E-04-9.078883105E-05-3.910710323E-05 1.494535263E-06 3.891663800E-05 1.018202463E-04 1.635976548E-07-3.875681700E-05 -1.014539632E-04-3.138523377E-06 9.857574598E-05-7.482601073E-05-9.134802846E-06 -9.850459140E-05 7.461056209E-05-4.242063061E-06-2.007602238E-05-1.050468019E-05 3.261136896E-06 2.000808875E-05 1.050364691E-05 6.313518355E-08-4.006287655E-05 -6.468943468E-05 4.954850846E-08 4.001123784E-05 6.465336383E-05 1.345744179E-06 6.098960090E-05 1.347599146E-04-1.256207522E-07-6.196481432E-05-1.350845847E-04 5.716466440E-05-7.099230014E-05 1.009087097E-05 3.264660273E-08 7.099633894E-05 -1.011373759E-05-9.248973117E-05-1.158932648E-04-3.996493208E-05-3.173603036E-07 1.255272710E-04 3.775257627E-05-3.531002175E-04 2.810179527E-05 6.883282836E-05 -2.286307555E-07-2.831363146E-05-6.864887843E-05 2.236630885E-05-7.507289939E-06 -2.429177963E-05 2.650715339E-07-1.062282415E-06 2.680302228E-05 2.474881811E-04 7.633898930E-06-4.305314075E-06 2.396185460E-03 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4413.9 ( 73.6 MIN) TOTAL WALL CLOCK TIME= 4519.7 SECONDS, CPU UTILIZATION IS 97.66% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C 0.000090339 0.000038904 0.000000000 2 C -0.000090339 -0.000038904 0.000000000 3 C 0.000038666 0.000101555 0.000000000 4 C -0.000038666 -0.000101555 0.000000000 5 C 0.000098242 -0.000075047 0.000000000 6 C -0.000098242 0.000075047 0.000000000 7 H -0.000019887 -0.000010585 0.000000000 8 H 0.000019887 0.000010585 0.000000000 9 H -0.000040026 -0.000064665 0.000000000 10 H 0.000040026 0.000064665 0.000000000 11 C 0.000060216 0.000135013 0.000000000 12 C -0.000060216 -0.000135013 0.000000000 13 H -0.000070974 0.000010190 0.000000000 14 H 0.000070974 -0.000010190 0.000000000 15 C -0.000115776 -0.000040279 0.000000000 16 C 0.000115776 0.000040279 0.000000000 17 H 0.000028161 0.000068873 0.000000000 18 H -0.000028161 -0.000068873 0.000000000 19 H -0.000007444 -0.000024241 0.000000000 20 H 0.000007444 0.000024241 0.000000000 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X 0.714880-0.004169-0.000032 0.010387-0.015654 0.000035 Y-0.004169 0.736649 0.000017-0.015654-0.083945-0.000001 Z-0.000032 0.000017 0.158388-0.000035 0.000001-0.008929 2 C X 0.010387-0.015654-0.000035 0.714880-0.004169 0.000032 Y-0.015654-0.083945 0.000001-0.004169 0.736649-0.000017 Z 0.000035-0.000001-0.008929 0.000032-0.000017 0.158388 3 C X-0.209107-0.052376 0.000126-0.015954 0.109227 0.000022 Y-0.139367-0.268890 0.000187 0.035031 0.021265-0.000011 Z-0.000114-0.000140-0.066527-0.000053-0.000007 0.006793 4 C X-0.015954 0.109227-0.000022-0.209107-0.052376-0.000126 Y 0.035031 0.021265 0.000011-0.139367-0.268890-0.000187 Z 0.000053 0.000007 0.006793 0.000114 0.000140-0.066527 5 C X-0.055029-0.081524-0.000003-0.161218 0.015152-0.000049 Y-0.009523 0.060712 0.000003 0.098214-0.326238 0.000234 Z 0.000050-0.000012 0.006854 0.000066-0.000180-0.067964 6 C X-0.161218 0.015152 0.000049-0.055029-0.081524 0.000003 Y 0.098214-0.326238-0.000234-0.009523 0.060712-0.000003 Z-0.000066 0.000180-0.067964-0.000050 0.000012 0.006854 7 H X 0.010541-0.023943-0.000005-0.005219-0.001518-0.000006 Y 0.013929-0.014981-0.000018-0.000016 0.001171 0.000006 Z 0.000037 0.000039 0.002513-0.000025-0.000006 0.008822 8 H X-0.005219-0.001518 0.000006 0.010541-0.023943 0.000005 Y-0.000016 0.001171-0.000006 0.013929-0.014981 0.000018 Z 0.000025 0.000006 0.008822-0.000037-0.000039 0.002513 9 H X-0.004031 0.003392-0.000003 0.012711 0.014453-0.000006 Y 0.001835 0.000171 0.000002-0.022240-0.015430-0.000023 Z 0.000023 0.000006 0.008833-0.000028 0.000027 0.002924 10 H X 0.012711 0.014453 0.000006-0.004031 0.003392 0.000003 Y-0.022240-0.015430 0.000023 0.001835 0.000171-0.000002 Z 0.000028-0.000027 0.002924-0.000023-0.000006 0.008833 11 C X-0.006126 0.000216 0.000054-0.240699 0.026387 0.000163 Y-0.001329-0.000155-0.000012 0.055868-0.124150-0.000039 Z 0.000024 0.000012-0.000942-0.000147-0.000012-0.063541 12 C X-0.240699 0.026387-0.000163-0.006126 0.000216-0.000054 Y 0.055868-0.124150 0.000039-0.001329-0.000155 0.000012 Z 0.000147 0.000012-0.063541-0.000024-0.000012-0.000942 13 H X 0.000160-0.000032-0.000002-0.007411 0.033133-0.000004 Y-0.000037 0.000215-0.000010-0.003714-0.002455 0.000006 Z 0.000020 0.000013 0.000119-0.000002-0.000013 0.002376 14 H X-0.007411 0.033133 0.000004 0.000160-0.000032 0.000002 Y-0.003714-0.002455-0.000006-0.000037 0.000215 0.000010 Z 0.000002 0.000013 0.002376-0.000020-0.000013 0.000119 15 C X 0.001789-0.000837-0.000003-0.049174-0.022286-0.000024 Y 0.002250 0.000358 0.000014-0.013959 0.016682 0.000009 Z 0.000024 0.000014-0.000042-0.000053 0.000015 0.005556 16 C X-0.049174-0.022286 0.000024 0.001789-0.000837 0.000003 Y-0.013959 0.016682-0.000009 0.002250 0.000358-0.000014 Z 0.000053-0.000015 0.005556-0.000024-0.000014-0.000042 17 H X-0.000075-0.000060-0.000003 0.001797 0.001375-0.000005 Y 0.000122-0.000123-0.000003 0.001582 0.000494 0.000003 Z 0.000022 0.000011-0.000082-0.000025 0.000000-0.008209 18 H X 0.001797 0.001375 0.000005-0.000075-0.000060 0.000003 Y 0.001582 0.000494-0.000003 0.000122-0.000123 0.000003 Z 0.000025 0.000000-0.008209-0.000022-0.000011-0.000082 19 H X 0.000098-0.000195-0.000005-0.000011-0.002744-0.000003 Y 0.000083 0.000043-0.000003-0.001280-0.003351-0.000007 Z 0.000023 0.000010 0.000153-0.000023 0.000002 0.012905 20 H X-0.000011-0.002744 0.000003 0.000098-0.000195 0.000005 Y-0.001280-0.003351 0.000007 0.000083 0.000043 0.000003 Z 0.000023-0.000002 0.012905-0.000023-0.000010 0.000153 3 4 C C X Y Z X Y Z 3 C X 0.754469-0.055506 0.000046-0.075825-0.027509 0.000007 Y-0.055506 0.825500-0.000215-0.027509-0.008811 0.000008 Z 0.000046-0.000215 0.141488-0.000007-0.000008-0.006906 4 C X-0.075825-0.027509-0.000007 0.754469-0.055506-0.000046 Y-0.027509-0.008811-0.000008-0.055506 0.825500 0.000215 Z 0.000007 0.000008-0.006906-0.000046 0.000215 0.141488 5 C X-0.380916 0.089126 0.000241 0.073844 0.008462 0.000003 Y-0.014379-0.160061 0.000030-0.054102-0.059568-0.000016 Z-0.000218 0.000064-0.062944-0.000017 0.000010 0.006404 6 C X 0.073844 0.008462-0.000003-0.380916 0.089126-0.000241 Y-0.054102-0.059568 0.000016-0.014379-0.160061-0.000030 Z 0.000017-0.000010 0.006404 0.000218-0.000064-0.062944 7 H X-0.105409 0.114174-0.000124-0.000531-0.000590-0.000011 Y 0.114352-0.361804 0.000336-0.000824 0.001054 0.000008 Z 0.000166-0.000446-0.039531-0.000012-0.000011-0.000923 8 H X-0.000531-0.000590 0.000011-0.105409 0.114174 0.000124 Y-0.000824 0.001054-0.000008 0.114352-0.361804-0.000336 Z 0.000012 0.000011-0.000923-0.000166 0.000446-0.039531 9 H X-0.014254-0.028886-0.000017-0.001529 0.002582 0.000001 Y 0.011726 0.009299-0.000011 0.004074-0.003766-0.000005 Z 0.000039-0.000002 0.003790-0.000017-0.000011 0.007701 10 H X-0.001529 0.002582-0.000001-0.014254-0.028886 0.000017 Y 0.004074-0.003766 0.000005 0.011726 0.009299 0.000011 Z 0.000017 0.000011 0.007701-0.000039 0.000002 0.003790 11 C X 0.010018 0.001669 0.000048-0.043795-0.006395 0.000031 Y 0.000912-0.006146-0.000010-0.031728 0.006403-0.000016 Z 0.000011-0.000008 0.006938-0.000007-0.000012 0.003840 12 C X-0.043795-0.006395-0.000031 0.010018 0.001669-0.000048 Y-0.031728 0.006403 0.000016 0.000912-0.006146 0.000010 Z 0.000007 0.000012 0.003840-0.000011 0.000008 0.006938 13 H X 0.000307 0.001749-0.000002 0.002193 0.002113 0.000000 Y-0.000134-0.000120-0.000012-0.002042 0.001405 0.000001 Z 0.000008-0.000004 0.000065-0.000010-0.000017-0.001036 14 H X 0.002193 0.002113 0.000000 0.000307 0.001749 0.000002 Y-0.002042 0.001405-0.000001-0.000134-0.000120 0.000012 Z 0.000010 0.000017-0.001036-0.000008 0.000004 0.000065 15 C X-0.001608-0.001434-0.000002 0.002805 0.007047-0.000017 Y-0.002724-0.000225 0.000020 0.006852 0.000600 0.000004 Z 0.000008-0.000005-0.000480-0.000002-0.000008 0.001454 16 C X 0.002805 0.007047 0.000017-0.001608-0.001434 0.000002 Y 0.006852 0.000600-0.000004-0.002724-0.000225-0.000020 Z 0.000002 0.000008 0.001454-0.000008 0.000005-0.000480 17 H X 0.000135 0.000228-0.000003 0.000073 0.000108-0.000003 Y-0.000006 0.000408-0.000005 0.000198-0.000109 0.000002 Z 0.000006-0.000004 0.000141-0.000014-0.000014 0.000031 18 H X 0.000073 0.000108 0.000003 0.000135 0.000228 0.000003 Y 0.000198-0.000109-0.000002-0.000006 0.000408 0.000005 Z 0.000014 0.000014 0.000031-0.000006 0.000004 0.000141 19 H X-0.000022 0.000223-0.000006-0.000357 0.000516 0.000001 Y 0.000010 0.000251-0.000003-0.000910 0.000780-0.000004 Z 0.000005-0.000005-0.000317-0.000013-0.000013 0.000020 20 H X-0.000357 0.000516-0.000001-0.000022 0.000223 0.000006 Y-0.000910 0.000780 0.000004 0.000010 0.000251 0.000003 Z 0.000013 0.000013 0.000020-0.000005 0.000005-0.000317 5 6 C C X Y Z X Y Z 5 C X 0.813909 0.063543-0.000112-0.051635 0.042006 0.000019 Y 0.063543 0.794352-0.000148 0.042006-0.031206 0.000008 Z-0.000112-0.000148 0.142102-0.000019-0.000008-0.006222 6 C X-0.051635 0.042006-0.000019 0.813909 0.063543 0.000112 Y 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0.006976-0.006306-0.000043-0.025010 0.021512-0.000050 Y-0.001184-0.004901 0.000018 0.033659 0.000922-0.000002 Z 0.000015 0.000011 0.007396-0.000020-0.000021 0.002797 13 H X-0.005307-0.001859-0.000006 0.000110-0.000074-0.000001 Y-0.000053 0.000632-0.000005-0.000007-0.000072-0.000009 Z 0.000014 0.000024 0.002500-0.000018-0.000012-0.000074 14 H X 0.000110-0.000074 0.000001-0.005307-0.001859 0.000006 Y-0.000007-0.000072 0.000009-0.000053 0.000632 0.000005 Z 0.000018 0.000012-0.000074-0.000014-0.000024 0.002500 15 C X 0.002985-0.006249-0.000009-0.003258 0.000943-0.000003 Y 0.005631-0.005267 0.000014-0.001925 0.002222 0.000017 Z 0.000020 0.000012 0.000473-0.000012-0.000012-0.000036 16 C X-0.003258 0.000943 0.000003 0.002985-0.006249 0.000009 Y-0.001925 0.002222-0.000017 0.005631-0.005267-0.000014 Z 0.000012 0.000012-0.000036-0.000020-0.000012 0.000473 17 H X-0.001203-0.000909-0.000002 0.000106 0.000109-0.000003 Y 0.001333 0.000641-0.000004-0.000016-0.000173-0.000003 Z 0.000013 0.000022 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X-0.000907-0.000219 0.000009-0.387306-0.256617-0.000282 Y-0.001351 0.000006-0.000012-0.233245-0.373841-0.000258 Z 0.000041-0.000015 0.000095 0.000147 0.000245-0.052288 17 H X 0.011613-0.028549-0.000014 0.000035-0.000070-0.000003 Y 0.007914-0.012724-0.000025-0.000083 0.000060 0.000002 Z 0.000077 0.000007 0.004762-0.000039 0.000014 0.000065 18 H X 0.000035-0.000070 0.000003 0.011613-0.028549 0.000014 Y-0.000083 0.000060-0.000002 0.007914-0.012724 0.000025 Z 0.000039-0.000014 0.000065-0.000077-0.000007 0.004762 19 H X-0.016381 0.012725-0.000022-0.000031 0.000031 0.000001 Y-0.029436 0.010284-0.000001 0.000042-0.000158-0.000004 Z 0.000087 0.000004 0.005713-0.000039 0.000013-0.000009 20 H X-0.000031 0.000031-0.000001-0.016381 0.012725 0.000022 Y 0.000042-0.000158 0.000004-0.029436 0.010284 0.000001 Z 0.000039-0.000013-0.000009-0.000087-0.000004 0.005713 13 14 H H X Y Z X Y Z 13 H X 0.088482-0.073597 0.000102 0.000006 0.000009-0.000001 Y-0.073597 0.392290-0.000411 0.000009 0.000004-0.000004 Z 0.000102-0.000411 0.030573 0.000001 0.000004 0.000011 14 H X 0.000006 0.000009 0.000001 0.088482-0.073597-0.000102 Y 0.000009 0.000004 0.000004-0.073597 0.392290 0.000411 Z-0.000001-0.000004 0.000011-0.000102 0.000411 0.030573 15 C X 0.008309 0.009636-0.000026-0.000079 0.000016-0.000006 Y-0.030716-0.014749-0.000011 0.000173 0.000102 0.000014 Z 0.000002 0.000021 0.005525 0.000001 0.000004-0.000011 16 C X-0.000079 0.000016 0.000006 0.008309 0.009636 0.000026 Y 0.000173 0.000102-0.000014-0.030716-0.014749 0.000011 Z-0.000001-0.000004-0.000011-0.000002-0.000021 0.005525 17 H X-0.003732-0.002132-0.000006-0.000017-0.000014-0.000003 Y-0.002273-0.000593-0.000008 0.000032-0.000002 0.000000 Z 0.000001 0.000001 0.014055 0.000001 0.000005 0.000000 18 H X-0.000017-0.000014 0.000003-0.003732-0.002132 0.000006 Y 0.000032-0.000002 0.000000-0.002273-0.000593 0.000008 Z-0.000001-0.000005 0.000000-0.000001-0.000001 0.014055 19 H X 0.001397 0.000016-0.000006 0.000010-0.000002-0.000001 Y-0.000126 0.001884-0.000005-0.000014 0.000007-0.000003 Z-0.000001-0.000004-0.009249 0.000001 0.000005 0.000004 20 H X 0.000010-0.000002 0.000001 0.001397 0.000016 0.000006 Y-0.000014 0.000007 0.000003-0.000126 0.001884 0.000005 Z-0.000001-0.000005 0.000004 0.000001 0.000004-0.009249 15 16 C C X Y Z X Y Z 15 C X 0.885591 0.113475-0.000120 0.000144 0.000797-0.000006 Y 0.113475 0.870267-0.000078 0.000797 0.000902 0.000013 Z-0.000120-0.000078 0.113535 0.000006-0.000013 0.000001 16 C X 0.000144 0.000797 0.000006 0.885591 0.113475 0.000120 Y 0.000797 0.000902-0.000013 0.113475 0.870267 0.000078 Z-0.000006 0.000013 0.000001 0.000120 0.000078 0.113535 17 H X-0.082010 0.057965-0.000043-0.000006-0.000111-0.000003 Y 0.058042-0.401327 0.000353 0.000123-0.000154 0.000001 Z 0.000059-0.000454-0.038667 0.000006-0.000015-0.000009 18 H X-0.000006-0.000111 0.000003-0.082010 0.057965 0.000043 Y 0.000123-0.000154-0.000001 0.058042-0.401327-0.000353 Z-0.000006 0.000015-0.000009-0.000059 0.000454-0.038667 19 H X-0.378870 0.100488 0.000355 0.000036-0.000098 0.000000 Y 0.102895-0.099970-0.000077-0.000019 0.000011-0.000003 Z-0.000488 0.000126-0.035317 0.000006-0.000016-0.000024 20 H X 0.000036-0.000098 0.000000-0.378870 0.100488-0.000355 Y-0.000019 0.000011 0.000003 0.102895-0.099970 0.000077 Z-0.000006 0.000016-0.000024 0.000488-0.000126-0.035317 17 18 H H X Y Z X Y Z 17 H X 0.073101-0.060006-0.000089-0.000002 0.000000-0.000003 Y-0.060006 0.419603 0.000429 0.000000-0.000066-0.000002 Z-0.000089 0.000429 0.025018 0.000003 0.000002 0.000016 18 H X-0.000002 0.000000 0.000003 0.073101-0.060006 0.000089 Y 0.000000-0.000066 0.000002-0.060006 0.419603-0.000429 Z-0.000003-0.000002 0.000016 0.000089-0.000429 0.025018 19 H X 0.001827-0.007546-0.000011 0.000007-0.000029-0.000003 Y 0.029892-0.001067 0.000004-0.000016 0.000016-0.000003 Z 0.000008-0.000011 0.002236 0.000003 0.000002-0.000022 20 H X 0.000007-0.000029 0.000003 0.001827-0.007546 0.000011 Y-0.000016 0.000016 0.000003 0.029892-0.001067-0.000004 Z-0.000003-0.000002-0.000022-0.000008 0.000011 0.002236 19 20 H H X Y Z X Y Z 19 H X 0.397110-0.102801 0.000425-0.000016 0.000011-0.000003 Y-0.102801 0.092286-0.000128 0.000011-0.000035-0.000003 Z 0.000425-0.000128 0.024749 0.000003 0.000003 0.000027 20 H X-0.000016 0.000011 0.000003 0.397110-0.102801-0.000425 Y 0.000011-0.000035 0.000003-0.102801 0.092286 0.000128 Z-0.000003-0.000003 0.000027-0.000425 0.000128 0.024749 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 0.886140390 0.011280467 0.000000000 D/DY 0.352065009 -0.723489270 0.000000000 D/DZ 0.012551249 -0.001125953 0.131714847 C D/DX 0.886140390 0.011280467 0.000000000 D/DY 0.352065009 -0.723489270 0.000000000 D/DZ -0.012551249 0.001125953 0.131714847 C D/DX -0.874756608 -0.400449959 0.000000000 D/DY -0.362912866 0.144088327 0.000000000 D/DZ -0.002426209 -0.008789958 -0.436322545 C D/DX -0.874756608 -0.400449959 0.000000000 D/DY -0.362912866 0.144088327 0.000000000 D/DZ 0.002426209 0.008789958 -0.436322545 C D/DX -0.557754779 0.463262630 0.000000000 D/DY 0.532713433 -0.190771994 0.000000000 D/DZ -0.000990348 -0.004312867 -0.398564145 C D/DX -0.557754779 0.463262630 0.000000000 D/DY 0.532713433 -0.190771994 0.000000000 D/DZ 0.000990348 0.004312867 -0.398564145 H D/DX 0.174774007 0.059885404 0.000000000 D/DY 0.088616162 0.297594579 0.000000000 D/DZ 0.000496310 -0.000572433 0.374158811 H D/DX 0.174774007 0.059885404 0.000000000 D/DY 0.088616162 0.297594579 0.000000000 D/DZ -0.000496310 0.000572433 0.374158811 H D/DX 0.171228847 -0.049715633 0.000000000 D/DY -0.046477144 0.300877649 0.000000000 D/DZ -0.001113439 -0.000654620 0.379602242 H D/DX 0.171228847 -0.049715633 0.000000000 D/DY -0.046477144 0.300877649 0.000000000 D/DZ 0.001113439 0.000654620 0.379602242 C D/DX 0.926738802 -0.084974166 0.000000000 D/DY -1.609282072 -0.033256711 0.000000000 D/DZ 0.010508867 0.005245605 -0.378984699 C D/DX 0.926738802 -0.084974166 0.000000000 D/DY -1.609282072 -0.033256711 0.000000000 D/DZ -0.010508867 -0.005245605 -0.378984699 H D/DX -0.147557588 -0.093967109 0.000000000 D/DY 0.316287748 0.087027205 0.000000000 D/DZ -0.000348429 0.000956443 0.385705823 H D/DX -0.147557588 -0.093967109 0.000000000 D/DY 0.316287748 0.087027205 0.000000000 D/DZ 0.000348429 -0.000956443 0.385705823 C D/DX -1.215061128 -0.216356552 0.000000000 D/DY 0.269921239 -0.169625821 0.000000000 D/DZ -0.019825027 -0.004608754 -0.983121701 C D/DX -1.215061128 -0.216356552 0.000000000 D/DY 0.269921239 -0.169625821 0.000000000 D/DZ 0.019825027 0.004608754 -0.983121701 H D/DX 0.067743744 0.096615969 0.000000000 D/DY 0.753085789 0.183179762 0.000000000 D/DZ 0.000427647 -0.000310999 0.472475744 H D/DX 0.067743744 0.096615969 0.000000000 D/DY 0.753085789 0.183179762 0.000000000 D/DZ -0.000427647 0.000310999 0.472475744 H D/DX 0.568032365 0.208462845 0.000000000 D/DY -0.268902483 0.128549287 0.000000000 D/DZ -0.001442598 0.000813586 0.452813393 H D/DX 0.568032365 0.208462845 0.000000000 D/DY -0.268902483 0.128549287 0.000000000 D/DZ 0.001442598 -0.000813586 0.452813393 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 H 1.00782 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 C 12.00000 12 C 12.00000 13 H 1.00782 14 H 1.00782 15 C 12.00000 16 C 12.00000 17 H 1.00782 18 H 1.00782 19 H 1.00782 20 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 18.98 11.74 10.41 7.02 3.24 REDUCED MASS: 4.46948 6.39543 6.51357 3.84174 3.82152 IR INTENSITY: 0.00000 0.00003 0.00002 0.00002 0.00007 1 C X -0.00778672 0.01203539 0.08672891 -0.00131830 0.00805477 Y -0.04790011 0.08580943 -0.01327100 0.00122320 0.01162680 Z 0.00147599 -0.00318133 -0.00262210 -0.04840249 0.02514267 2 C X 0.00778672 0.01203539 0.08672891 -0.00131830 0.00805477 Y 0.04790011 0.08580943 -0.01327100 0.00122320 0.01162680 Z 0.00147599 0.00318133 0.00262210 0.04840249 -0.02514267 3 C X -0.04460397 0.01152634 0.08729108 -0.00133176 0.00799987 Y -0.01597835 0.08523551 -0.01376606 0.00126867 0.01150560 Z 0.00141804 0.01102572 0.00299241 -0.10885027 -0.06644723 4 C X 0.04460397 0.01152634 0.08729108 -0.00133176 0.00799987 Y 0.01597835 0.08523551 -0.01376606 0.00126867 0.01150560 Z 0.00141804 -0.01102572 -0.00299241 0.10885027 0.06644723 5 C X -0.03632464 0.01166645 0.08597588 -0.00126586 0.00796127 Y 0.03046545 0.08553644 -0.01326476 0.00123995 0.01162512 Z 0.00143414 0.01413564 0.00555123 -0.06178605 -0.09101340 6 C X 0.03632464 0.01166645 0.08597588 -0.00126586 0.00796127 Y -0.03046545 0.08553644 -0.01326476 0.00123995 0.01162512 Z 0.00143414 -0.01413564 -0.00555123 0.06178605 0.09101340 7 H X -0.08105163 0.01255831 0.08662086 -0.00137113 0.00811299 Y -0.02933041 0.08445115 -0.01386045 0.00153965 0.01157654 Z 0.00139930 0.01985493 0.00539327 -0.19526468 -0.11962373 8 H X 0.08105163 0.01255831 0.08662086 -0.00137113 0.00811299 Y 0.02933041 0.08445115 -0.01386045 0.00153965 0.01157654 Z 0.00139930 -0.01985493 -0.00539327 0.19526468 0.11962373 9 H X -0.06600282 0.01041422 0.08655370 -0.00117504 0.00800455 Y 0.05427462 0.08553051 -0.01416150 0.00136892 0.01171655 Z 0.00142318 0.02537867 0.00994552 -0.11154762 -0.16325032 10 H X 0.06600282 0.01041422 0.08655370 -0.00117504 0.00800455 Y -0.05427462 0.08553051 -0.01416150 0.00136892 0.01171655 Z 0.00142318 -0.02537867 -0.00994552 0.11154762 0.16325032 11 C X 0.01839909 0.01217919 0.08696882 -0.00136058 0.00814374 Y 0.09936599 0.08626047 -0.01181081 0.00111829 0.01181948 Z 0.00162448 0.00602090 0.00524297 0.10364460 -0.04843276 12 C X -0.01839909 0.01217919 0.08696882 -0.00136058 0.00814374 Y -0.09936599 0.08626047 -0.01181081 0.00111829 0.01181948 Z 0.00162448 -0.00602090 -0.00524297 -0.10364460 0.04843276 13 H X 0.05465372 0.01234752 0.08861967 -0.00155066 0.00835923 Y 0.10917377 0.08750950 -0.01172733 0.00136228 0.01200155 Z 0.00128361 -0.00299543 0.00246081 0.18051511 0.00749815 14 H X -0.05465372 0.01234752 0.08861967 -0.00155066 0.00835923 Y -0.10917377 0.08750950 -0.01172733 0.00136228 0.01200155 Z 0.00128361 0.00299543 -0.00246081 -0.18051511 -0.00749815 15 C X -0.01390726 0.01084750 0.08577069 -0.00132527 0.00780566 Y 0.13402696 0.08689601 -0.01130352 0.00100543 0.01208533 Z 0.00221268 0.01829350 0.01059240 0.06919201 -0.12963949 16 C X 0.01390726 0.01084750 0.08577069 -0.00132527 0.00780566 Y -0.13402696 0.08689601 -0.01130352 0.00100543 0.01208533 Z 0.00221268 -0.01829350 -0.01059240 -0.06919201 0.12963949 17 H X -0.04886199 0.01052448 0.08349931 -0.00120334 0.00741523 Y 0.12638077 0.08555565 -0.01141085 0.00096420 0.01215865 Z 0.00264811 0.02770994 0.01360108 -0.00606439 -0.18836773 18 H X 0.04886199 0.01052448 0.08349931 -0.00120334 0.00741523 Y -0.12638077 0.08555565 -0.01141085 0.00096420 0.01215865 Z 0.00264811 -0.02770994 -0.01360108 0.00606439 0.18836773 19 H X -0.00300038 0.01081348 0.08538599 -0.00151834 0.00809236 Y 0.16916127 0.08716618 -0.00863250 0.00090715 0.01247751 Z 0.00230014 0.01942888 0.01220467 0.11569135 -0.14074429 20 H X 0.00300038 0.01081348 0.08538599 -0.00151834 0.00809236 Y -0.16916127 0.08716618 -0.00863250 0.00090715 0.01247751 Z 0.00230014 -0.01942888 -0.01220467 -0.11569135 0.14074429 TRANS. SAYVETZ X 0.00000000 1.51231946 11.25374827 -0.17218631 1.03976162 Y 0.00000000 11.18086749 -1.64250838 0.15291335 1.52869532 Z 0.21421833 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.21421833 11.28268177 11.37298043 0.23028378 1.84878706 ROT. SAYVETZ X 0.00000000 2.01653164 0.65571024-15.12169305-12.53470198 Y 0.00000000 -5.34821887 -3.36982542-32.95502422 38.78653813 Z 54.96379398 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 54.96379398 5.71575410 3.43302771 36.25878131 40.76167678 6 7 8 9 10 FREQUENCY: 2.38 49.87 86.74 156.76 184.71 REDUCED MASS: 6.49972 3.31379 2.50071 2.07363 3.43641 IR INTENSITY: 0.00000 0.00114 0.00002 0.00760 0.00688 1 C X 0.00013348 -0.00001543 0.00002686 -0.00007148 0.00937132 Y 0.00066058 0.00010081 0.00000137 -0.00008113 -0.05755561 Z 0.08762476 -0.04594285 -0.05753351 -0.01874821 -0.00008124 2 C X -0.00013348 0.00001543 0.00002686 0.00007148 0.00937132 Y -0.00066058 -0.00010081 0.00000137 0.00008113 -0.05755561 Z 0.08762476 -0.04594285 0.05753351 -0.01874821 0.00008124 3 C X 0.00065167 0.00008371 0.00005819 -0.00009188 0.01311347 Y 0.00013096 0.00005226 -0.00000672 -0.00003895 -0.06218835 Z 0.08761480 -0.05951612 0.02046614 -0.05447786 -0.00006915 4 C X -0.00065167 -0.00008371 0.00005819 0.00009188 0.01311347 Y -0.00013096 -0.00005226 -0.00000672 0.00003895 -0.06218835 Z 0.08761480 -0.05951612 -0.02046614 -0.05447786 0.00006915 5 C X 0.00046151 0.00008717 0.00004079 -0.00004517 0.00561676 Y -0.00053149 -0.00005311 -0.00003385 0.00004566 -0.06169119 Z 0.08761743 -0.05586905 0.08101052 -0.06309362 0.00001423 6 C X -0.00046151 -0.00008717 0.00004079 0.00004517 0.00561676 Y 0.00053149 0.00005311 -0.00003385 -0.00004566 -0.06169119 Z 0.08761743 -0.05586905 -0.08101052 -0.06309362 -0.00001423 7 H X 0.00140294 0.00017629 0.00005778 -0.00012711 0.01423498 Y 0.00021615 0.00019986 -0.00006683 0.00003606 -0.06125992 Z 0.08761748 -0.06358853 0.04397431 -0.04273579 -0.00013803 8 H X -0.00140294 -0.00017629 0.00005778 0.00012711 0.01423498 Y -0.00021615 -0.00019986 -0.00006683 -0.00003606 -0.06125992 Z 0.08761748 -0.06358853 -0.04397431 -0.04273579 0.00013803 9 H X 0.00075168 0.00025396 -0.00016063 -0.00004195 0.00488178 Y -0.00094635 -0.00005119 -0.00015014 0.00017774 -0.06211870 Z 0.08762029 -0.05918699 0.15373577 -0.05421817 0.00000629 10 H X -0.00075168 -0.00025396 -0.00016063 0.00004195 0.00488178 Y 0.00094635 0.00005119 -0.00015014 -0.00017774 -0.06211870 Z 0.08762029 -0.05918699 -0.15373577 -0.05421817 -0.00000629 11 C X -0.00056647 -0.00006890 -0.00000289 0.00003317 0.02740187 Y -0.00164167 -0.00024687 -0.00011331 -0.00001969 0.03054923 Z 0.08766090 -0.00840505 0.09231242 0.12678009 0.00014352 12 C X 0.00056647 0.00006890 -0.00000289 -0.00003317 0.02740187 Y 0.00164167 0.00024687 -0.00011331 0.00001969 0.03054923 Z 0.08766090 -0.00840505 -0.09231242 0.12678009 -0.00014352 13 H X -0.00146075 -0.00027309 -0.00009121 -0.00017349 0.11289080 Y -0.00169770 -0.00042332 0.00022099 0.00042309 0.05063466 Z 0.08759866 -0.10144115 0.25286069 0.35924251 0.00014703 14 H X 0.00146075 0.00027309 -0.00009121 0.00017349 0.11289080 Y 0.00169770 0.00042332 0.00022099 -0.00042309 0.05063466 Z 0.08759866 -0.10144115 -0.25286069 0.35924251 -0.00014703 15 C X 0.00043162 0.00020358 -0.00004766 0.00006676 -0.05835240 Y -0.00279113 -0.00058443 -0.00008934 -0.00012763 0.12561939 Z 0.08778254 0.15102172 -0.09133268 -0.00245660 0.00016408 16 C X -0.00043162 -0.00020358 -0.00004766 -0.00006676 -0.05835240 Y 0.00279113 0.00058443 -0.00008934 0.00012763 0.12561939 Z 0.08778254 0.15102172 0.09133268 -0.00245660 -0.00016408 17 H X 0.00169647 0.00063834 -0.00019007 0.00003495 -0.15675177 Y -0.00269518 -0.00090495 0.00026777 0.00014884 0.10767238 Z 0.08786146 0.26382521 -0.28155603 -0.25574817 0.00013639 18 H X -0.00169647 -0.00063834 -0.00019007 -0.00003495 -0.15675177 Y 0.00269518 0.00090495 0.00026777 -0.00014884 0.10767238 Z 0.08786146 0.26382521 0.28155603 -0.25574817 -0.00013639 19 H X -0.00008268 -0.00025266 0.00015723 -0.00005684 -0.02559168 Y -0.00392547 -0.00099681 0.00006735 -0.00006377 0.23105914 Z 0.08781317 0.17829271 -0.06330565 0.13606864 0.00017477 20 H X 0.00008268 0.00025266 0.00015723 0.00005684 -0.02559168 Y 0.00392547 0.00099681 0.00006735 0.00006377 0.23105914 Z 0.08781317 0.17829271 0.06330565 0.13606864 -0.00017477 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00134955 0.00000000 -0.16983522 Y 0.00000000 0.00000000 -0.00512082 0.00000000 -0.07025900 Z 11.40309517 -0.00985982 0.00000000 -0.00045877 0.00000000 TOTAL 11.40309517 0.00985982 0.00529566 0.00045877 0.18379426 ROT. SAYVETZ X 0.00000000 0.00000000 -0.73007540 0.00000000 -0.00637417 Y 0.00000000 0.00000000 -1.15216759 0.00000000 -0.06242328 Z -1.03156009 -0.20519843 0.00000000 -0.00183374 0.00000000 TOTAL 1.03156009 0.20519843 1.36400156 0.00183374 0.06274788 11 12 13 14 15 FREQUENCY: 270.52 302.92 409.09 425.82 466.82 REDUCED MASS: 3.21814 2.32309 4.72795 3.00019 2.21063 IR INTENSITY: 0.00000 0.00001 0.00000 0.00205 0.14292 1 C X -0.02386251 0.00003493 0.06193756 -0.00010215 0.00004085 Y -0.06593582 -0.00001433 -0.06226954 0.00004131 -0.00023726 Z -0.00029609 0.11804640 -0.00036878 -0.00936657 0.13164533 2 C X 0.02386251 0.00003493 -0.06193756 0.00010215 -0.00004085 Y 0.06593582 -0.00001433 0.06226954 -0.00004131 0.00023726 Z -0.00029609 -0.11804640 -0.00036878 -0.00936657 0.13164533 3 C X -0.05503699 -0.00005579 -0.02541386 0.00010450 -0.00012757 Y -0.03346958 0.00000256 -0.00028294 -0.00008742 -0.00013875 Z -0.00010613 0.07783797 -0.00015692 -0.12099372 -0.06031523 4 C X 0.05503699 -0.00005579 0.02541386 -0.00010450 0.00012757 Y 0.03346958 0.00000256 0.00028294 0.00008742 0.00013875 Z -0.00010613 -0.07783797 -0.00015692 -0.12099372 -0.06031523 5 C X -0.03662652 -0.00005356 -0.03054735 0.00012680 -0.00003615 Y 0.04406631 0.00001561 0.07025399 -0.00006055 0.00023344 Z -0.00003909 -0.06362978 0.00010030 0.12438390 -0.04101195 6 C X 0.03662652 -0.00005356 0.03054735 -0.00012680 0.00003615 Y -0.04406631 0.00001561 -0.07025399 0.00006055 -0.00023344 Z -0.00003909 0.06362978 0.00010030 0.12438390 -0.04101195 7 H X -0.10476110 -0.00004449 -0.12197660 0.00015444 -0.00059785 Y -0.05147899 -0.00018803 -0.03775994 0.00030896 0.00001864 Z 0.00020557 0.12030270 0.00015543 -0.23611163 -0.22957569 8 H X 0.10476110 -0.00004449 0.12197660 -0.00015444 0.00059785 Y 0.05147899 -0.00018803 0.03775994 -0.00030896 -0.00001864 Z 0.00020557 -0.12030270 0.00015543 -0.23611163 -0.22957569 9 H X -0.08438129 0.00005898 -0.03461180 -0.00025397 -0.00001268 Y 0.08411574 0.00009629 0.07229424 -0.00026636 0.00051951 Z 0.00035777 -0.08154074 0.00069087 0.28168662 -0.19734713 10 H X 0.08438129 0.00005898 0.03461180 0.00025397 0.00001268 Y -0.08411574 0.00009629 -0.07229424 0.00026636 -0.00051951 Z 0.00035777 0.08154074 0.00069087 0.28168662 -0.19734713 11 C X 0.02472699 0.00005803 -0.11076094 0.00012965 -0.00008204 Y 0.03214613 -0.00004949 -0.00170924 -0.00003265 -0.00007378 Z -0.00039434 0.03663549 -0.00020927 0.00265581 0.04222926 12 C X -0.02472699 0.00005803 0.11076094 -0.00012965 0.00008204 Y -0.03214613 -0.00004949 0.00170924 0.00003265 0.00007378 Z -0.00039434 -0.03663549 -0.00020927 0.00265581 0.04222926 13 H X -0.04243923 -0.00002890 -0.16392030 0.00020917 -0.00026025 Y 0.01658541 0.00024593 -0.01175166 0.00000027 -0.00023467 Z -0.00020961 0.26073847 0.00009296 0.01143374 -0.13586337 14 H X 0.04243923 -0.00002890 0.16392030 -0.00020917 0.00026025 Y -0.01658541 0.00024593 0.01175166 -0.00000027 0.00023467 Z -0.00020961 -0.26073847 0.00009296 0.01143374 -0.13586337 15 C X 0.11435163 0.00001615 -0.08778382 0.00005264 -0.00010030 Y -0.06458052 -0.00002050 -0.03981398 0.00006363 -0.00012655 Z -0.00046085 0.01920264 -0.00013656 -0.00111319 -0.01776477 16 C X -0.11435163 0.00001615 0.08778382 -0.00005264 0.00010030 Y 0.06458052 -0.00002050 0.03981398 -0.00006363 0.00012655 Z -0.00046085 -0.01920264 -0.00013656 -0.00111319 -0.01776477 17 H X 0.22824177 -0.00019101 -0.06227880 -0.00009556 0.00002921 Y -0.04431997 0.00016407 -0.03631996 0.00007027 -0.00027200 Z -0.00042287 -0.21323402 -0.00032195 -0.02673211 0.16422529 18 H X -0.22824177 -0.00019101 0.06227880 0.00009556 -0.00002921 Y 0.04431997 0.00016407 0.03631996 -0.00007027 0.00027200 Z -0.00042287 0.21323402 -0.00032195 -0.02673211 0.16422529 19 H X 0.07689062 -0.00019421 -0.09814646 0.00007742 0.00013892 Y -0.18509283 0.00018088 -0.07345546 0.00021834 -0.00032419 Z -0.00025714 0.23431127 0.00029059 0.02252382 -0.25367173 20 H X -0.07689062 -0.00019421 0.09814646 -0.00007742 -0.00013892 Y 0.18509283 0.00018088 0.07345546 -0.00021834 0.00032419 Z -0.00025714 -0.23431127 0.00029059 0.02252382 -0.25367173 TRANS. SAYVETZ X 0.00000000 -0.00081116 0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.00058155 0.00000000 0.00000000 0.00000000 Z -0.03177356 0.00000000 -0.01667931 0.00001650 0.00011046 TOTAL 0.03177356 0.00099809 0.01667931 0.00001650 0.00011046 ROT. SAYVETZ X 0.00000000 -0.04340834 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.09344677 0.00000000 0.00000000 0.00000000 Z 0.45443884 0.00000000 -0.02583946 -0.00060334 -0.00151498 TOTAL 0.45443884 0.10303680 0.02583946 0.00060334 0.00151498 16 17 18 19 20 FREQUENCY: 487.76 583.60 656.56 686.09 703.86 REDUCED MASS: 3.23470 2.79471 2.05203 6.97909 1.46121 IR INTENSITY: 0.04565 0.00000 0.00001 0.00000 0.01236 1 C X -0.03312972 -0.06794908 -0.00005238 0.00039469 0.00009512 Y -0.02354758 -0.03970643 0.00000637 0.04243930 0.00002701 Z -0.00004937 -0.00008467 0.02611184 -0.00001854 0.06705685 2 C X -0.03312972 0.06794908 -0.00005238 -0.00039469 -0.00009512 Y -0.02354758 0.03970643 0.00000637 -0.04243930 -0.00002701 Z 0.00004937 -0.00008467 -0.02611184 -0.00001854 0.06705685 3 C X -0.04764596 -0.04027559 -0.00002038 -0.09961117 -0.00010679 Y -0.04147300 -0.07652112 -0.00001259 0.09021509 0.00009646 Z -0.00002374 0.00017825 -0.08203072 -0.00013174 0.01451371 4 C X -0.04764596 0.04027559 -0.00002038 0.09961117 0.00010679 Y -0.04147300 0.07652112 -0.00001259 -0.09021509 -0.00009646 Z 0.00002374 0.00017825 0.08203072 -0.00013174 0.01451371 5 C X -0.05606212 -0.01430577 -0.00000784 -0.12049389 -0.00018489 Y -0.04385484 0.01678017 0.00002494 -0.06198712 -0.00006854 Z 0.00001013 0.00005339 0.07882415 -0.00000983 0.01780319 6 C X -0.05606212 0.01430577 -0.00000784 0.12049389 0.00018489 Y -0.04385484 -0.01678017 0.00002494 0.06198712 0.00006854 Z -0.00001013 0.00005339 -0.07882415 -0.00000983 0.01780319 7 H X -0.05150035 -0.05251735 -0.00008770 -0.05828398 -0.00021457 Y -0.04391560 -0.08086631 0.00017351 0.10558184 0.00034302 Z -0.00008240 0.00015785 -0.11292085 0.00018336 -0.26058399 8 H X -0.05150035 0.05251735 -0.00008770 0.05828398 0.00021457 Y -0.04391560 0.08086631 0.00017351 -0.10558184 -0.00034302 Z 0.00008240 0.00015785 0.11292085 0.00018336 -0.26058399 9 H X -0.05528990 -0.11707603 -0.00022527 -0.09017958 0.00009812 Y -0.04471072 0.10128391 -0.00007964 -0.08567911 0.00002366 Z -0.00004285 0.00002875 0.13626940 0.00051015 -0.25471035 10 H X -0.05528990 0.11707603 -0.00022527 0.09017958 -0.00009812 Y -0.04471072 -0.10128391 -0.00007964 0.08567911 -0.00002366 Z 0.00004285 0.00002875 -0.13626940 0.00051015 -0.25471035 11 C X 0.01317892 0.05595434 0.00003717 0.00558127 -0.00002613 Y 0.09795205 -0.10190701 -0.00004779 -0.02029166 -0.00002018 Z 0.00008699 -0.00005080 -0.09634265 0.00008014 -0.09439938 12 C X 0.01317892 -0.05595434 0.00003717 -0.00558127 0.00002613 Y 0.09795205 0.10190701 -0.00004779 0.02029166 0.00002018 Z -0.00008699 -0.00005080 0.09634265 0.00008014 -0.09439938 13 H X 0.03082525 0.02855741 -0.00004096 0.00238911 -0.00016364 Y 0.10151241 -0.10966071 -0.00001799 -0.02149016 0.00001799 Z 0.00024874 -0.00005595 0.12836963 -0.00024361 0.14762410 14 H X 0.03082525 -0.02855741 -0.00004096 -0.00238911 0.00016364 Y 0.10151241 0.10966071 -0.00001799 0.02149016 -0.00001799 Z -0.00024874 -0.00005595 -0.12836963 -0.00024361 0.14762410 15 C X 0.10246064 -0.03468255 0.00010259 -0.00741296 0.00008555 Y 0.01843370 -0.01439035 -0.00000459 -0.01402992 -0.00003391 Z -0.00003887 0.00018713 0.01551235 -0.00007555 0.01334467 16 C X 0.10246064 0.03468255 0.00010259 0.00741296 -0.00008555 Y 0.01843370 0.01439035 -0.00000459 0.01402992 0.00003391 Z 0.00003887 0.00018713 -0.01551235 -0.00007555 0.01334467 17 H X 0.27413047 -0.24928591 -0.00026066 -0.04060899 -0.00016579 Y 0.04783333 -0.04976516 0.00014922 -0.01905077 0.00014548 Z -0.00015325 -0.00015736 -0.20919197 0.00038252 -0.21009476 18 H X 0.27413047 0.24928591 -0.00026066 0.04060899 0.00016579 Y 0.04783333 0.04976516 0.00014922 0.01905077 -0.00014548 Z 0.00015325 -0.00015736 0.20919197 0.00038252 -0.21009476 19 H X 0.05249728 0.02816658 -0.00023954 0.00121947 -0.00029706 Y -0.14891460 0.19572605 0.00028550 0.01499111 0.00011598 Z 0.00007973 0.00021445 0.35910109 -0.00046737 0.35965950 20 H X 0.05249728 -0.02816658 -0.00023954 -0.00121947 0.00029706 Y -0.14891460 -0.19572605 0.00028550 -0.01499111 -0.00011598 Z -0.00007973 0.00021445 -0.35910109 -0.00046737 0.35965950 TRANS. SAYVETZ X -0.00350930 0.00000000 -0.00030208 0.00000000 0.00000000 Y 0.00247725 0.00000000 0.00022125 0.00000000 0.00000000 Z 0.00000000 0.00717784 0.00000000 -0.00299662 0.00003293 TOTAL 0.00429557 0.00717784 0.00037444 0.00299662 0.00003293 ROT. SAYVETZ X -0.00760360 0.00000000 -0.01674102 0.00000000 0.00000000 Y -0.01095039 0.00000000 -0.00569952 0.00000000 0.00000000 Z 0.00000000 0.26180441 0.00000000 0.09559490 0.00177523 TOTAL 0.01333138 0.26180441 0.01768463 0.09559490 0.00177523 21 22 23 24 25 FREQUENCY: 735.65 810.04 866.49 888.99 893.70 REDUCED MASS: 3.14128 3.26190 4.39938 1.26018 1.73126 IR INTENSITY: 0.10012 0.00004 0.00015 0.00000 0.61539 1 C X 0.01051809 0.00000762 -0.03675464 0.00000852 0.00034337 Y -0.00218494 -0.00000301 0.00602566 -0.00008989 -0.00006939 Z -0.00010752 -0.14271548 0.00105093 -0.00185341 0.09788500 2 C X 0.01051809 0.00000762 0.03675464 0.00000852 -0.00034337 Y -0.00218494 -0.00000301 -0.00602566 -0.00008989 0.00006939 Z 0.00010752 0.14271548 0.00105093 0.00185341 0.09788500 3 C X -0.07666416 0.00001532 -0.00010598 -0.00003926 -0.00000419 Y 0.03719363 0.00010674 -0.11715855 0.00007768 0.00136941 Z -0.00001109 0.05801723 -0.00077809 -0.06490142 -0.05736689 4 C X -0.07666416 0.00001532 0.00010598 -0.00003926 0.00000419 Y 0.03719363 0.00010674 0.11715855 0.00007768 -0.00136941 Z 0.00001109 -0.05801723 -0.00077809 0.06490142 -0.05736689 5 C X -0.07234748 -0.00001604 -0.03662349 0.00010089 0.00055249 Y 0.01321995 -0.00009988 -0.11616583 0.00002426 0.00134715 Z -0.00001367 -0.05663692 -0.00086407 -0.06992614 -0.06156279 6 C X -0.07234748 -0.00001604 0.03662349 0.00010089 -0.00055249 Y 0.01321995 -0.00009988 0.11616583 0.00002426 -0.00134715 Z 0.00001367 0.05663692 -0.00086407 0.06992614 -0.06156279 7 H X -0.13335792 0.00010723 0.10769313 -0.00012382 -0.00094051 Y 0.01546910 -0.00010800 -0.08260972 -0.00039545 0.00072239 Z 0.00012338 0.15856310 0.00378940 0.43823874 0.34915292 8 H X -0.13335792 0.00010723 -0.10769313 -0.00012382 0.00094051 Y 0.01546910 -0.00010800 0.08260972 -0.00039545 -0.00072239 Z -0.00012338 -0.15856310 0.00378940 -0.43823874 0.34915292 9 H X -0.11486067 0.00026454 -0.10832559 -0.00018215 0.00110203 Y 0.05108264 -0.00003303 -0.06671430 -0.00027337 0.00061039 Z 0.00011001 -0.15880795 0.00383002 0.44175779 0.34852085 10 H X -0.11486067 0.00026454 0.10832559 -0.00018215 -0.00110203 Y 0.05108264 -0.00003303 0.06671430 -0.00027337 -0.00061039 Z -0.00011001 0.15880795 0.00383002 -0.44175779 0.34852085 11 C X 0.10303920 -0.00004084 -0.05128274 -0.00003193 0.00052085 Y -0.07052248 0.00000045 0.03454382 0.00002945 -0.00037836 Z 0.00006450 -0.06677810 -0.00064152 -0.00069508 -0.04836463 12 C X 0.10303920 -0.00004084 0.05128274 -0.00003193 -0.00052085 Y -0.07052248 0.00000045 -0.03454382 0.00002945 0.00037836 Z -0.00006450 0.06677810 -0.00064152 0.00069508 -0.04836463 13 H X 0.10851143 -0.00012232 -0.05283180 0.00007987 0.00053939 Y -0.07488781 0.00001193 0.03838239 0.00005564 -0.00042392 Z -0.00011836 0.08562616 0.00062872 -0.00122692 0.02710731 14 H X 0.10851143 -0.00012232 0.05283180 0.00007987 -0.00053939 Y -0.07488781 0.00001193 -0.03838239 0.00005564 0.00042392 Z 0.00011836 -0.08562616 0.00062872 0.00122692 0.02710731 15 C X 0.04966557 0.00003811 -0.03590745 -0.00002546 0.00045684 Y 0.00713736 -0.00000818 -0.00137622 0.00001342 -0.00000306 Z 0.00007296 0.00566596 -0.00041858 0.00172771 0.00107328 16 C X 0.04966557 0.00003811 0.03590745 -0.00002546 -0.00045684 Y 0.00713736 -0.00000818 0.00137622 0.00001342 0.00000306 Z -0.00007296 -0.00566596 -0.00041858 -0.00172771 0.00107328 17 H X -0.14068748 -0.00013180 0.09489836 0.00015863 -0.00142023 Y -0.02220707 0.00008432 0.01898281 0.00002319 -0.00022817 Z 0.00018654 -0.11495405 0.00067391 0.01192781 -0.05973772 18 H X -0.14068748 -0.00013180 -0.09489836 0.00015863 0.00142023 Y -0.02220707 0.00008432 -0.01898281 0.00002319 0.00022817 Z -0.00018654 0.11495405 0.00067391 -0.01192781 -0.05973772 19 H X 0.11212225 -0.00019509 -0.08260116 -0.00006769 0.00097184 Y 0.21026404 0.00012629 -0.15325956 -0.00018110 0.00225959 Z -0.00031608 0.22570584 0.00256724 -0.01771414 0.14869432 20 H X 0.11212225 -0.00019509 0.08260116 -0.00006769 -0.00097184 Y 0.21026404 0.00012629 0.15325956 -0.00018110 -0.00225959 Z 0.00031608 -0.22570584 0.00256724 0.01771414 0.14869432 TRANS. SAYVETZ X 0.00189099 -0.00005605 0.00000000 0.00003369 0.00000000 Y -0.00150086 0.00007122 0.00000000 -0.00023653 0.00000000 Z 0.00000000 0.00000000 -0.01647336 0.00000000 0.00014546 TOTAL 0.00241421 0.00009063 0.01647336 0.00023892 0.00014546 ROT. SAYVETZ X 0.00075909 -0.01672364 0.00000000 -0.04761256 0.00000000 Y -0.02340065 0.00574608 0.00000000 0.02408361 0.00000000 Z 0.00000000 0.00000000 0.05106609 0.00000000 -0.00016414 TOTAL 0.02341296 0.01768326 0.05106609 0.05335707 0.00016414 26 27 28 29 30 FREQUENCY: 978.57 978.67 1014.31 1033.28 1081.34 REDUCED MASS: 1.36728 1.37023 1.26849 1.34076 2.72631 IR INTENSITY: 0.00001 0.85146 0.00001 0.00063 0.02184 1 C X 0.00003796 0.00000895 -0.00001915 -0.00000657 0.02504280 Y -0.00004128 -0.00003713 -0.00003609 -0.00006610 -0.01262018 Z 0.00384302 -0.00512317 0.01896196 -0.00015320 0.00009384 2 C X 0.00003796 -0.00000895 -0.00001915 0.00000657 0.02504280 Y -0.00004128 0.00003713 -0.00003609 0.00006610 -0.01262018 Z -0.00384302 -0.00512317 -0.01896196 -0.00015320 -0.00009384 3 C X -0.00001743 0.00001977 -0.00001338 -0.00001131 -0.00465732 Y 0.00010528 0.00030922 0.00020690 0.00000787 0.12531868 Z 0.00005681 -0.00032673 -0.06692691 -0.07541477 0.00006000 4 C X -0.00001743 -0.00001977 -0.00001338 0.00001131 -0.00465732 Y 0.00010528 -0.00030922 0.00020690 -0.00000787 0.12531868 Z -0.00005681 -0.00032673 0.06692691 -0.07541477 -0.00006000 5 C X -0.00001811 0.00012800 -0.00003481 -0.00003267 -0.03296313 Y -0.00004164 0.00033120 -0.00012758 -0.00010199 -0.10236162 Z -0.00093761 0.00372405 0.06638894 0.07483973 -0.00003240 6 C X -0.00001811 -0.00012800 -0.00003481 0.00003267 -0.03296313 Y -0.00004164 -0.00033120 -0.00012758 0.00010199 -0.10236162 Z 0.00093761 0.00372405 -0.06638894 0.07483973 0.00003240 7 H X -0.00012516 0.00004045 0.00005490 -0.00001993 0.14043301 Y 0.00007361 0.00030684 -0.00021723 -0.00042886 0.18506341 Z -0.00202437 0.00571237 0.44298075 0.42920277 -0.00074701 8 H X -0.00012516 -0.00004045 0.00005490 0.00001993 0.14043301 Y 0.00007361 -0.00030684 -0.00021723 0.00042886 0.18506341 Z 0.00202437 0.00571237 -0.44298075 0.42920277 0.00074701 9 H X 0.00004793 0.00031253 0.00070607 0.00041404 0.14149127 Y -0.00011263 0.00024416 -0.00020035 0.00003412 -0.24779659 Z 0.01123367 -0.01977565 -0.43199105 -0.42064163 0.00062918 10 H X 0.00004793 -0.00031253 0.00070607 -0.00041404 0.14149127 Y -0.00011263 -0.00024416 -0.00020035 -0.00003412 -0.24779659 Z -0.01123367 -0.01977565 0.43199105 -0.42064163 -0.00062918 11 C X -0.00000546 0.00007246 0.00001858 -0.00000148 0.00462376 Y -0.00006448 -0.00012912 -0.00001878 0.00000665 -0.00786485 Z 0.03638015 0.03698752 0.00991809 -0.00005759 -0.00013279 12 C X -0.00000546 -0.00007246 0.00001858 0.00000148 0.00462376 Y -0.00006448 0.00012912 -0.00001878 -0.00000665 -0.00786485 Z -0.03638015 0.03698752 -0.00991809 -0.00005759 0.00013279 13 H X 0.00007664 0.00007405 0.00008019 -0.00011048 0.04519831 Y -0.00003742 -0.00011659 0.00002404 -0.00002142 0.00187104 Z -0.01766443 -0.01778747 0.02127144 -0.00397284 0.00086318 14 H X 0.00007664 -0.00007405 0.00008019 0.00011048 0.04519831 Y -0.00003742 0.00011659 0.00002404 0.00002142 0.00187104 Z 0.01766443 -0.01778747 -0.02127144 -0.00397284 -0.00086318 15 C X 0.00001839 0.00016029 -0.00002656 0.00000962 -0.02085679 Y 0.00006335 0.00001854 0.00001506 -0.00001675 0.00873625 Z -0.10305002 -0.10306285 -0.00161395 0.00263154 0.00004734 16 C X 0.00001839 -0.00016029 -0.00002656 -0.00000962 -0.02085679 Y 0.00006335 -0.00001854 0.00001506 0.00001675 0.00873625 Z 0.10305002 -0.10306285 0.00161395 0.00263154 -0.00004734 17 H X 0.00016063 -0.00047016 0.00011959 -0.00010329 0.07485751 Y -0.00028902 -0.00044159 0.00000834 -0.00001114 0.02389932 Z 0.42377327 0.42374034 0.02705629 -0.02044950 0.00021922 18 H X 0.00016063 0.00047016 0.00011959 0.00010329 0.07485751 Y -0.00028902 0.00044159 0.00000834 0.00001114 0.02389932 Z -0.42377327 0.42374034 -0.02705629 -0.02044950 -0.00021922 19 H X -0.00036706 0.00009491 -0.00002622 0.00005329 -0.05173805 Y 0.00006899 0.00104444 -0.00009446 0.00010772 -0.09183127 Z 0.41677773 0.41542118 -0.02806913 -0.00611906 -0.00064407 20 H X -0.00036706 -0.00009491 -0.00002622 -0.00005329 -0.05173805 Y 0.00006899 -0.00104444 -0.00009446 -0.00010772 -0.09183127 Z -0.41677773 0.41542118 0.02806913 -0.00611906 0.00064407 TRANS. SAYVETZ X -0.00004890 0.00000000 0.00007604 0.00000000 0.01450895 Y -0.00008834 0.00000000 -0.00001857 0.00000000 0.00939479 Z 0.00000000 0.00002771 0.00000000 -0.00000746 0.00000000 TOTAL 0.00010097 0.00002771 0.00007827 0.00000746 0.01728502 ROT. SAYVETZ X -0.00340041 0.00000000 -0.00113702 0.00000000 0.00076505 Y 0.00447726 0.00000000 -0.00476994 0.00000000 0.01012056 Z 0.00000000 -0.00031131 0.00000000 0.00025173 0.00000000 TOTAL 0.00562215 0.00031131 0.00490359 0.00025173 0.01014943 31 32 33 34 35 FREQUENCY: 1106.66 1109.76 1109.92 1117.28 1187.33 REDUCED MASS: 1.44354 1.09093 1.09241 1.52616 1.25720 IR INTENSITY: 0.17731 0.32127 0.00003 0.00004 0.06263 1 C X -0.02793941 0.00043141 -0.00042049 -0.05401480 -0.02960149 Y 0.04535824 -0.00019242 0.00057903 0.01924366 -0.02397796 Z 0.00003838 -0.00046078 0.00152560 0.00006781 0.00000731 2 C X -0.02793941 -0.00043141 -0.00042049 0.05401480 -0.02960149 Y 0.04535824 0.00019242 0.00057903 -0.01924366 -0.02397796 Z -0.00003838 -0.00046078 -0.00152560 0.00006781 -0.00000731 3 C X 0.02006605 0.00022996 0.00026162 -0.02619870 -0.03947905 Y -0.01291626 -0.00007141 -0.00036530 0.02165265 0.02315121 Z -0.00008469 -0.00332988 0.00290513 -0.00003982 0.00007513 4 C X 0.02006605 -0.00022996 0.00026162 0.02619870 -0.03947905 Y -0.01291626 0.00007141 -0.00036530 -0.02165265 0.02315121 Z 0.00008469 -0.00332988 -0.00290513 -0.00003982 -0.00007513 5 C X -0.01262233 -0.00013030 -0.00007373 0.01990845 0.06469108 Y -0.05334512 -0.00022515 -0.00049516 0.04027723 0.01425635 Z -0.00007798 0.00312206 0.00214207 0.00007965 0.00002401 6 C X -0.01262233 0.00013030 -0.00007373 -0.01990845 0.06469108 Y -0.05334512 0.00022515 -0.00049516 -0.04027723 0.01425635 Z 0.00007798 0.00312206 -0.00214207 0.00007965 -0.00002401 7 H X 0.23313474 0.00076871 0.00259230 -0.05564152 -0.37992678 Y 0.06416363 0.00008106 0.00050040 0.01445825 -0.09702392 Z 0.00059372 0.00638234 -0.02580021 0.00042982 -0.00043220 8 H X 0.23313474 -0.00076871 0.00259230 0.05564152 -0.37992678 Y 0.06416363 -0.00008106 0.00050040 -0.01445825 -0.09702392 Z -0.00059372 0.00638234 0.02580021 0.00042982 0.00043220 9 H X -0.00546497 0.00032887 -0.00025263 -0.03209936 0.38764663 Y -0.06594961 -0.00064345 -0.00045350 0.08906140 -0.23970471 Z -0.00006726 0.00341044 0.01774839 0.00005237 0.00018592 10 H X -0.00546497 -0.00032887 -0.00025263 0.03209936 0.38764663 Y -0.06594961 0.00064345 -0.00045350 -0.08906140 -0.23970471 Z 0.00006726 0.00341044 -0.01774839 0.00005237 -0.00018592 11 C X -0.02601006 -0.00019705 -0.00032597 0.02509557 -0.01386368 Y 0.04252672 0.00024922 0.00044494 -0.04392242 0.01593130 Z 0.00079124 -0.05853216 -0.05905059 -0.00054006 0.00002215 12 C X -0.02601006 0.00019705 -0.00032597 -0.02509557 -0.01386368 Y 0.04252672 -0.00024922 0.00044494 0.04392242 0.01593130 Z -0.00079124 -0.05853216 0.05905059 -0.00054006 -0.00002215 13 H X -0.25773052 -0.00236829 -0.00362291 0.25145646 -0.06296186 Y -0.00875987 0.00035495 0.00030189 0.00734346 0.00460218 Z -0.00694465 0.55463692 0.55399594 0.00493040 -0.00013462 14 H X -0.25773052 0.00236829 -0.00362291 -0.25145646 -0.06296186 Y -0.00875987 -0.00035495 0.00030189 -0.00734346 0.00460218 Z 0.00694465 0.55463692 -0.55399594 0.00493040 0.00013462 15 C X 0.05798454 0.00062101 0.00074438 -0.07134095 0.02380543 Y -0.03833114 -0.00025240 -0.00040960 0.03658445 -0.00871134 Z -0.00006767 0.00412420 0.00421904 -0.00001929 0.00001395 16 C X 0.05798454 -0.00062101 0.00074438 0.07134095 0.02380543 Y -0.03833114 0.00025240 -0.00040960 -0.03658445 -0.00871134 Z 0.00006767 0.00412420 -0.00421904 -0.00001929 -0.00001395 17 H X -0.27671370 -0.00232068 -0.00331222 0.28148714 -0.06707569 Y -0.08993620 -0.00105249 -0.00139146 0.09009545 -0.02167136 Z -0.00355295 0.31305584 0.31217971 0.00275901 -0.00008391 18 H X -0.27671370 0.00232068 -0.00331222 -0.28148714 -0.06707569 Y -0.08993620 0.00105249 -0.00139146 -0.09009545 -0.02167136 Z 0.00355295 0.31305584 -0.31217971 0.00275901 0.00008391 19 H X 0.16111460 0.00195620 0.00232594 -0.18541831 0.06300107 Y 0.30431247 0.00322333 0.00391980 -0.33889844 0.11949131 Z 0.00269493 -0.22170943 -0.22085773 -0.00136187 -0.00006214 20 H X 0.16111460 -0.00195620 0.00232594 0.18541831 0.06300107 Y 0.30431247 -0.00322333 0.00391980 0.33889844 0.11949131 Z -0.00269493 -0.22170943 0.22085773 -0.00136187 0.00006214 TRANS. SAYVETZ X -0.01810821 0.00000000 -0.00011523 0.00000000 0.01369345 Y 0.00986954 0.00000000 -0.00010691 0.00000000 0.02330929 Z 0.00000000 -0.00002206 0.00000000 0.00288538 0.00000000 TOTAL 0.02062317 0.00002206 0.00015719 0.00288538 0.02703393 ROT. SAYVETZ X -0.00054192 0.00000000 -0.01521756 0.00000000 0.00329983 Y -0.00305695 0.00000000 -0.00465210 0.00000000 -0.00278681 Z 0.00000000 0.00036948 0.00000000 -0.19129285 0.00000000 TOTAL 0.00310461 0.00036948 0.01591277 0.19129285 0.00431917 36 37 38 39 40 FREQUENCY: 1239.75 1283.17 1298.96 1355.07 1388.30 REDUCED MASS: 1.14109 2.35529 3.36564 5.76354 1.41732 IR INTENSITY: 0.00000 0.00219 0.00000 0.23418 0.00000 1 C X 0.03921783 0.13209843 -0.13657244 -0.02432997 -0.01856234 Y 0.00055090 0.03990343 -0.00520879 0.11986434 0.08170232 Z 0.00000058 0.00002146 -0.00003908 -0.00001488 -0.00001261 2 C X -0.03921783 0.13209843 0.13657244 -0.02432997 0.01856234 Y -0.00055090 0.03990343 0.00520879 0.11986434 -0.08170232 Z 0.00000058 -0.00002146 -0.00003908 0.00001488 -0.00001261 3 C X -0.02659182 -0.03245677 -0.05353075 -0.09185027 0.02020788 Y -0.03145928 0.00339439 0.04015361 -0.05360012 0.01322665 Z 0.00001560 -0.00004800 0.00007247 0.00000275 -0.00000762 4 C X 0.02659182 -0.03245677 0.05353075 -0.09185027 -0.02020788 Y 0.03145928 0.00339439 -0.04015361 -0.05360012 -0.01322665 Z 0.00001560 0.00004800 0.00007247 -0.00000275 -0.00000762 5 C X 0.01941466 0.00535047 0.06611342 0.07304021 0.03585075 Y -0.03403390 -0.06230138 0.00208205 -0.04521186 -0.01488537 Z -0.00001075 0.00002293 0.00004395 -0.00001176 0.00002136 6 C X -0.01941466 0.00535047 -0.06611342 0.07304021 -0.03585075 Y 0.03403390 -0.06230138 -0.00208205 -0.04521186 0.01488537 Z -0.00001075 -0.00002293 0.00004395 0.00001176 0.00002136 7 H X -0.46912721 -0.29066606 -0.02505329 0.13094719 -0.34037460 Y -0.19904677 -0.09811473 0.06494117 0.03020665 -0.12200669 Z -0.00003174 -0.00004438 -0.00032042 0.00012855 -0.00001242 8 H X 0.46912721 -0.29066606 0.02505329 0.13094719 0.34037460 Y 0.19904677 -0.09811473 -0.06494117 0.03020665 0.12200669 Z -0.00003174 0.00004438 -0.00032042 -0.00012855 -0.00001242 9 H X 0.30697611 -0.17546925 0.19962743 0.07203882 -0.30492288 Y -0.26821249 0.08305205 -0.09409073 -0.04547638 0.26577954 Z 0.00042881 -0.00015362 -0.00015627 0.00004609 -0.00020448 10 H X -0.30697611 -0.17546925 -0.19962743 0.07203882 0.30492288 Y 0.26821249 0.08305205 0.09409073 -0.04547638 -0.26577954 Z 0.00042881 0.00015362 -0.00015627 -0.00004609 -0.00020448 11 C X 0.01621830 -0.02174623 -0.03460718 0.03133925 -0.02813407 Y -0.01595117 0.03393121 0.04985012 -0.04438487 0.04602619 Z 0.00000255 -0.00004333 -0.00004078 0.00002227 -0.00002723 12 C X -0.01621830 -0.02174623 0.03460718 0.03133925 0.02813407 Y 0.01595117 0.03393121 -0.04985012 -0.04438487 -0.04602619 Z 0.00000255 0.00004333 -0.00004078 -0.00002227 -0.00002723 13 H X 0.07403430 -0.21415337 -0.22075881 0.00396074 0.11629642 Y -0.00520013 -0.00190808 0.01730397 -0.05596426 0.08521564 Z 0.00036541 -0.00000010 -0.00016517 -0.00006315 0.00019075 14 H X -0.07403430 -0.21415337 0.22075881 0.00396074 -0.11629642 Y 0.00520013 -0.00190808 -0.01730397 -0.05596426 -0.08521564 Z 0.00036541 0.00000010 -0.00016517 0.00006315 0.00019075 15 C X -0.00184516 -0.01757955 -0.01465846 -0.01175048 0.00852742 Y 0.00460334 -0.00851642 -0.02088411 0.02819362 -0.03239474 Z -0.00001411 -0.00001736 -0.00001501 0.00000871 -0.00001507 16 C X 0.00184516 -0.01757955 0.01465846 -0.01175048 -0.00852742 Y -0.00460334 -0.00851642 0.02088411 0.02819362 0.03239474 Z -0.00001411 0.00001736 -0.00001501 -0.00000871 -0.00001507 17 H X 0.03653859 -0.06736439 -0.11063957 0.12085982 -0.14140419 Y 0.01188803 -0.01936047 -0.03972064 0.05183213 -0.06052950 Z 0.00039536 -0.00002884 -0.00024522 -0.00000871 0.00014145 18 H X -0.03653859 -0.06736439 0.11063957 0.12085982 0.14140419 Y -0.01188803 -0.01936047 0.03972064 0.05183213 0.06052950 Z 0.00039536 0.00002884 -0.00024522 0.00000871 0.00014145 19 H X -0.00247174 -0.03420056 -0.01560137 -0.03283391 0.02143641 Y 0.00002512 -0.05016673 -0.00697263 -0.04881181 0.01937249 Z 0.00019903 -0.00008206 -0.00023696 0.00013107 -0.00006425 20 H X 0.00247174 -0.03420056 0.01560137 -0.03283391 -0.02143641 Y -0.00002512 -0.05016673 0.00697263 -0.04881181 -0.01937249 Z 0.00019903 0.00008206 -0.00023696 -0.00013107 -0.00006425 TRANS. SAYVETZ X 0.00000000 0.00004921 0.00000000 0.02933138 0.00000000 Y 0.00000000 -0.02048013 0.00000000 -0.02082852 0.00000000 Z 0.00258788 0.00000000 -0.00174841 0.00000000 -0.00088503 TOTAL 0.00258788 0.02048019 0.00174841 0.03597440 0.00088503 ROT. SAYVETZ X 0.00000000 -0.00244600 0.00000000 0.00088078 0.00000000 Y 0.00000000 0.01083277 0.00000000 -0.00630069 0.00000000 Z -0.03399864 0.00000000 -0.08094918 0.00000000 -0.10341769 TOTAL 0.03399864 0.01110548 0.08094918 0.00636195 0.10341769 41 42 43 44 45 FREQUENCY: 1429.49 1432.50 1517.60 1568.20 1577.77 REDUCED MASS: 1.35346 1.25401 2.72871 1.30254 1.31014 IR INTENSITY: 0.15857 0.00000 0.44577 0.00000 0.01563 1 C X 0.00945399 -0.00493611 0.00153378 0.02617605 0.01022997 Y 0.01723335 0.02657230 -0.09001450 -0.02011108 0.04623715 Z -0.00000212 0.00000840 0.00001491 0.00003532 0.00001662 2 C X 0.00945399 0.00493611 0.00153378 -0.02617605 0.01022997 Y 0.01723335 -0.02657230 -0.09001450 0.02011108 0.04623715 Z 0.00000212 0.00000840 -0.00001491 0.00003532 -0.00001662 3 C X -0.03774198 0.01577512 -0.07780860 0.02672427 0.03936218 Y -0.00140252 0.01262144 0.04543550 0.01187513 0.00039251 Z 0.00000504 0.00000318 0.00005648 0.00000639 -0.00002242 4 C X -0.03774198 -0.01577512 -0.07780860 -0.02672427 0.03936218 Y -0.00140252 -0.01262144 0.04543550 -0.01187513 0.00039251 Z -0.00000504 0.00000318 -0.00005648 0.00000639 0.00002242 5 C X 0.02948090 0.01132685 0.09773342 -0.00563833 -0.02094532 Y -0.01386178 -0.01319062 -0.00629108 -0.01523407 -0.02657743 Z 0.00001251 0.00000552 0.00005912 -0.00000488 -0.00002582 6 C X 0.02948090 -0.01132685 0.09773342 0.00563833 -0.02094532 Y -0.01386178 0.01319062 -0.00629108 0.01523407 -0.02657743 Z -0.00001251 0.00000552 -0.00005912 -0.00000488 0.00002582 7 H X 0.02761828 -0.15295305 0.12208384 -0.03760509 -0.12149918 Y 0.02679756 -0.04852117 0.13603853 -0.01223250 -0.06354619 Z -0.00001721 0.00009241 -0.00001831 0.00018564 -0.00001924 8 H X 0.02761828 0.15295305 0.12208384 0.03760509 -0.12149918 Y 0.02679756 0.04852117 0.13603853 0.01223250 -0.06354619 Z 0.00001721 0.00009241 0.00001831 0.00018564 0.00001924 9 H X -0.02073045 -0.12664283 -0.16834319 -0.02951598 -0.04729737 Y 0.02962399 0.09892405 0.22583559 0.00093832 -0.01540984 Z -0.00005787 0.00007162 -0.00018979 0.00021382 0.00000262 10 H X -0.02073045 0.12664283 -0.16834319 0.02951598 -0.04729737 Y 0.02962399 -0.09892405 0.22583559 -0.00093832 -0.01540984 Z 0.00005787 0.00007162 0.00018979 0.00021382 -0.00000262 11 C X -0.00608263 -0.00110329 -0.04849715 0.08439196 -0.06375038 Y 0.06095309 -0.05230595 -0.00148345 0.02253293 -0.02695079 Z -0.00006136 0.00005565 0.00001577 0.00000492 -0.00000697 12 C X -0.00608263 0.00110329 -0.04849715 -0.08439196 -0.06375038 Y 0.06095309 0.05230595 -0.00148345 -0.02253293 -0.02695079 Z 0.00006136 0.00005565 -0.00001577 0.00000492 0.00000697 13 H X 0.48566836 -0.48628528 -0.04249383 -0.19703410 0.24416414 Y 0.18504871 -0.17371774 -0.00256837 -0.03930461 0.04130663 Z 0.00026906 -0.00008353 -0.00006787 0.00025120 -0.00002141 14 H X 0.48566836 0.48628528 -0.04249383 0.19703410 0.24416414 Y 0.18504871 0.17371774 -0.00256837 0.03930461 0.04130663 Z -0.00026906 -0.00008353 0.00006787 0.00025120 0.00002141 15 C X -0.01384597 0.01610294 0.02148666 0.00151009 -0.01149917 Y -0.06926833 0.06702746 0.00747706 0.02124292 -0.02522443 Z -0.00004133 0.00003680 0.00002689 -0.00004710 0.00003923 16 C X -0.01384597 -0.01610294 0.02148666 -0.00151009 -0.01149917 Y -0.06926833 -0.06702746 0.00747706 -0.02124292 -0.02522443 Z 0.00004133 0.00003680 -0.00002689 -0.00004710 -0.00003923 17 H X -0.25992437 0.23682216 0.10674143 -0.36518157 0.35471558 Y -0.11958453 0.11242450 0.02651556 -0.04852527 0.04279389 Z 0.00020485 -0.00002261 -0.00006865 0.00032059 -0.00005328 18 H X -0.25992437 -0.23682216 0.10674143 0.36518157 0.35471558 Y -0.11958453 -0.11242450 0.02651556 0.04852527 0.04279389 Z -0.00020485 -0.00002261 0.00006865 0.00032059 0.00005328 19 H X -0.01763472 0.01933949 0.07080618 -0.14130082 0.12005151 Y -0.05224020 0.04966983 0.15124684 -0.41843905 0.38272555 Z -0.00006290 0.00014756 -0.00002552 0.00013736 0.00005503 20 H X -0.01763472 -0.01933949 0.07080618 0.14130082 0.12005151 Y -0.05224020 -0.04966983 0.15124684 0.41843905 0.38272555 Z 0.00006290 0.00014756 0.00002552 0.00013736 -0.00005503 TRANS. SAYVETZ X -0.01629769 0.00000000 0.04573311 0.00000000 -0.00958650 Y -0.01192759 0.00000000 0.00550624 0.00000000 0.01085859 Z 0.00000000 0.00304322 0.00000000 0.00210624 0.00000000 TOTAL 0.02019609 0.00304322 0.04606340 0.00210624 0.01448482 ROT. SAYVETZ X 0.00058811 0.00000000 0.00497740 0.00000000 -0.00192084 Y 0.01014074 0.00000000 -0.00364115 0.00000000 -0.00448592 Z 0.00000000 -0.07307638 0.00000000 -0.06771913 0.00000000 TOTAL 0.01015778 0.07307638 0.00616705 0.06771913 0.00487987 46 47 48 49 50 FREQUENCY: 1639.52 1698.75 1742.73 1821.26 1821.80 REDUCED MASS: 2.68395 5.49004 5.99510 3.87923 3.84099 IR INTENSITY: 0.35201 0.00000 0.00000 0.00000 0.03548 1 C X 0.10714019 -0.02426103 0.07984718 -0.00984259 -0.02506594 Y -0.02391655 -0.13364304 -0.02117130 -0.03509114 -0.01555086 Z -0.00004005 0.00000504 -0.00003252 -0.00002379 -0.00001021 2 C X 0.10714019 0.02426103 -0.07984718 0.00984259 -0.02506594 Y -0.02391655 0.13364304 0.02117130 0.03509114 -0.01555086 Z 0.00004005 0.00000504 -0.00003252 -0.00002379 0.00001021 3 C X -0.06731213 0.06780819 -0.11620762 -0.01589520 -0.00545501 Y -0.05122893 0.07560339 -0.00605281 0.01265511 0.00533143 Z -0.00002847 0.00003305 0.00002893 0.00001034 0.00000902 4 C X -0.06731213 -0.06780819 0.11620762 0.01589520 -0.00545501 Y -0.05122893 -0.07560339 0.00605281 -0.01265511 0.00533143 Z 0.00002847 0.00003305 0.00002893 0.00001034 -0.00000902 5 C X -0.04959848 0.01157274 0.11557684 0.02209921 0.01109439 Y 0.07483720 -0.08276576 -0.05654805 -0.02512790 0.00017438 Z 0.00003792 -0.00004424 0.00002340 -0.00000576 0.00000478 6 C X -0.04959848 -0.01157274 -0.11557684 -0.02209921 0.01109439 Y 0.07483720 0.08276576 0.05654805 0.02512790 0.00017438 Z -0.00003792 -0.00004424 0.00002340 -0.00000576 -0.00000478 7 H X 0.24762901 -0.12168529 0.10357676 -0.00066606 0.00407833 Y 0.05832508 0.01298575 0.08460331 0.02193770 0.01101959 Z 0.00007683 -0.00012458 0.00001807 -0.00005873 -0.00001338 8 H X 0.24762901 0.12168529 -0.10357676 0.00066606 0.00407833 Y 0.05832508 -0.01298575 -0.08460331 -0.02193770 0.01101959 Z -0.00007683 -0.00012458 0.00001807 -0.00005873 0.00001338 9 H X 0.23456459 -0.12267097 -0.09993469 -0.01787891 -0.01950963 Y -0.14452918 0.01176532 0.12514271 0.00563071 0.02803247 Z 0.00009466 0.00003456 -0.00005870 -0.00004832 0.00000526 10 H X 0.23456459 0.12267097 0.09993469 0.01787891 -0.01950963 Y -0.14452918 -0.01176532 -0.12514271 -0.00563071 0.02803247 Z -0.00009466 0.00003456 -0.00005870 -0.00004832 -0.00000526 11 C X -0.02467853 0.01480122 0.02564048 -0.10782441 0.11308897 Y 0.01184944 -0.00125262 0.00540580 -0.07157686 0.07098380 Z -0.00002163 -0.00001955 0.00000412 0.00005264 -0.00005387 12 C X -0.02467853 -0.01480122 -0.02564048 0.10782441 0.11308897 Y 0.01184944 0.00125262 -0.00540580 0.07157686 0.07098380 Z 0.00002163 -0.00001955 0.00000412 0.00005264 0.00005387 13 H X -0.01903210 0.07751453 -0.01623534 0.16022239 -0.15484120 Y 0.01750711 0.01656839 -0.00344944 -0.02834926 0.02780180 Z 0.00007184 -0.00003561 0.00001473 -0.00003925 -0.00001012 14 H X -0.01903210 -0.07751453 0.01623534 -0.16022239 -0.15484120 Y 0.01750711 -0.01656839 0.00344944 0.02834926 0.02780180 Z -0.00007184 -0.00003561 0.00001473 -0.00003925 0.00001012 15 C X -0.01332816 -0.02766804 -0.01259901 0.09123563 -0.09344612 Y -0.01457739 -0.02008893 -0.00862919 0.07573145 -0.07707337 Z -0.00000289 -0.00000565 -0.00000514 0.00004952 -0.00005091 16 C X -0.01332816 0.02766804 0.01259901 -0.09123563 -0.09344612 Y -0.01457739 0.02008893 0.00862919 -0.07573145 -0.07707337 Z 0.00000289 -0.00000565 -0.00000514 0.00004952 0.00005091 17 H X 0.07970487 0.10507143 0.03587267 -0.19424352 0.19967225 Y 0.00088914 -0.00034585 -0.00304436 0.04700138 -0.04764225 Z 0.00003278 -0.00001974 0.00004684 -0.00006314 0.00000884 18 H X 0.07970487 -0.10507143 -0.03587267 0.19424352 0.19967225 Y 0.00088914 0.00034585 0.00304436 -0.04700138 -0.04764225 Z -0.00003278 -0.00001974 0.00004684 -0.00006314 -0.00000884 19 H X 0.02012693 0.00044627 -0.00514613 0.03656960 -0.03843144 Y 0.09913274 0.08032094 0.02072705 -0.16320843 0.16417709 Z 0.00005217 0.00002790 0.00005914 -0.00014234 0.00009978 20 H X 0.02012693 -0.00044627 0.00514613 -0.03656960 -0.03843144 Y 0.09913274 -0.08032094 -0.02072705 0.16320843 0.16417709 Z -0.00005217 0.00002790 0.00005914 -0.00014234 -0.00009978 TRANS. SAYVETZ X -0.01185314 0.00000000 0.00000000 0.00000000 -0.01301368 Y -0.00972966 0.00000000 0.00000000 0.00000000 -0.01758328 Z 0.00000000 -0.00098919 0.00061207 0.00128167 0.00000000 TOTAL 0.01533503 0.00098919 0.00061207 0.00128167 0.02187527 ROT. SAYVETZ X 0.00135087 0.00000000 0.00000000 0.00000000 0.00117748 Y -0.00401966 0.00000000 0.00000000 0.00000000 0.01340222 Z 0.00000000 -0.08745570 -0.10208874 0.17279166 0.00000000 TOTAL 0.00424058 0.08745570 0.10208874 0.17279166 0.01345385 51 52 53 54 55 FREQUENCY: 3405.76 3406.27 3426.57 3426.69 3458.80 REDUCED MASS: 1.06895 1.06924 1.09254 1.09215 1.09045 IR INTENSITY: 2.25757 0.00000 0.22048 0.00000 0.02693 1 C X -0.00075225 0.00073597 -0.00150676 0.00148865 0.00211945 Y -0.00000017 0.00001264 0.00040681 -0.00032811 0.00097924 Z -0.00000353 0.00000131 -0.00000064 0.00000020 -0.00000822 2 C X -0.00075225 -0.00073597 -0.00150676 -0.00148865 0.00211945 Y -0.00000017 -0.00001264 0.00040681 0.00032811 0.00097924 Z 0.00000353 0.00000131 0.00000064 0.00000020 0.00000822 3 C X 0.00014430 -0.00002404 0.00004517 -0.00034038 0.01783705 Y -0.00074059 0.00033286 0.00039593 0.00057781 -0.05013454 Z -0.00000163 -0.00000097 -0.00000064 -0.00000088 0.00003968 4 C X 0.00014430 0.00002404 0.00004517 0.00034038 0.01783705 Y -0.00074059 -0.00033286 0.00039593 -0.00057781 -0.05013454 Z 0.00000163 -0.00000097 0.00000064 -0.00000088 -0.00003968 5 C X 0.00069225 0.00043822 -0.00120523 -0.00108832 0.01320294 Y 0.00118755 0.00099319 -0.00112172 -0.00118080 0.02082086 Z -0.00000101 -0.00000306 0.00000117 0.00000097 -0.00002268 6 C X 0.00069225 -0.00043822 -0.00120523 0.00108832 0.01320294 Y 0.00118755 -0.00099319 -0.00112172 0.00118080 0.02082086 Z 0.00000101 -0.00000306 -0.00000117 0.00000097 0.00002268 7 H X -0.00291117 0.00104756 0.00193330 0.00275499 -0.21305682 Y 0.00884505 -0.00326891 -0.00414002 -0.00824104 0.56971497 Z 0.00001287 -0.00001096 -0.00000678 -0.00001388 0.00066580 8 H X -0.00291117 -0.00104756 0.00193330 -0.00275499 -0.21305682 Y 0.00884505 0.00326891 -0.00414002 0.00824104 0.56971497 Z -0.00001287 -0.00001096 0.00000678 -0.00001388 -0.00066580 9 H X -0.00834497 -0.00626646 0.01067511 0.00923006 -0.18229784 Y -0.01042362 -0.00755400 0.01234765 0.01103305 -0.22698570 Z -0.00001618 -0.00001622 0.00001611 0.00000959 -0.00032325 10 H X -0.00834497 0.00626646 0.01067511 -0.00923006 -0.18229784 Y -0.01042362 0.00755400 0.01234765 -0.01103305 -0.22698570 Z 0.00001618 -0.00001622 -0.00001611 0.00000959 0.00032325 11 C X 0.01122339 0.01124908 0.00469581 0.00461202 -0.00000153 Y -0.03759553 -0.03805479 -0.04643847 -0.04609373 0.00014740 Z -0.00003318 -0.00003261 -0.00002344 -0.00002355 0.00000084 12 C X 0.01122339 -0.01124908 0.00469581 -0.00461202 -0.00000153 Y -0.03759553 0.03805479 -0.04643847 0.04609373 0.00014740 Z 0.00003318 -0.00003261 0.00002344 -0.00002355 -0.00000084 13 H X -0.10343931 -0.10447459 -0.10903888 -0.10812220 -0.00190208 Y 0.45132328 0.45542364 0.47428393 0.47020613 -0.00180720 Z -0.00051633 -0.00052454 -0.00053934 -0.00053852 -0.00000269 14 H X -0.10343931 0.10447459 -0.10903888 0.10812220 -0.00190208 Y 0.45132328 -0.45542364 0.47428393 -0.47020613 -0.00180720 Z 0.00051633 -0.00052454 0.00053934 -0.00053852 0.00000269 15 C X -0.02619477 -0.02597669 0.02641552 0.02664252 0.00116936 Y -0.01929563 -0.01901048 0.02540202 0.02551324 0.00045033 Z 0.00004762 0.00004756 -0.00003721 -0.00003822 -0.00000111 16 C X -0.02619477 0.02597669 0.02641552 -0.02664252 0.00116936 Y -0.01929563 0.01901048 0.02540202 -0.02551324 0.00045033 Z -0.00004762 0.00004756 0.00003721 -0.00003822 0.00000111 17 H X -0.05665531 -0.05613607 0.05985826 0.06040398 0.00164692 Y 0.33159931 0.32875678 -0.33430595 -0.33736056 -0.01013861 Z 0.00034818 0.00033219 -0.00038194 -0.00038559 -0.00001049 18 H X -0.05665531 0.05613607 0.05985826 -0.06040398 0.00164692 Y 0.33159931 -0.32875678 -0.33430595 0.33736056 -0.01013861 Z -0.00034818 0.00033219 0.00038194 -0.00038559 0.00001049 19 H X 0.35345158 0.35085995 -0.30424996 -0.30739818 -0.01500698 Y -0.11133486 -0.11063115 0.09533740 0.09632960 0.00440934 Z 0.00042244 0.00040659 -0.00033831 -0.00034228 -0.00001883 20 H X 0.35345158 -0.35085995 -0.30424996 0.30739818 -0.01500698 Y -0.11133486 0.11063115 0.09533740 -0.09632960 0.00440934 Z -0.00042244 0.00040659 0.00033831 -0.00034228 0.00001883 TRANS. SAYVETZ X 0.00976164 0.00000000 -0.00431035 0.00000000 -0.00380529 Y -0.00416088 0.00000000 -0.02167311 0.00000000 0.00995051 Z 0.00000000 0.00067032 0.00000000 -0.00403662 0.00000000 TOTAL 0.01061144 0.00067032 0.02209757 0.00403662 0.01065330 ROT. SAYVETZ X 0.00655544 0.00000000 0.00116050 0.00000000 0.00464870 Y -0.01081073 0.00000000 0.02756805 0.00000000 0.00604908 Z 0.00000000 -0.01646362 0.00000000 -0.11567250 0.00000000 TOTAL 0.01264301 0.01646362 0.02759246 0.11567250 0.00762901 56 57 58 59 60 FREQUENCY: 3462.39 3479.57 3482.45 3564.02 3564.03 REDUCED MASS: 1.09062 1.09719 1.09780 1.11553 1.11549 IR INTENSITY: 0.00000 0.14547 0.00000 0.00046 0.00000 1 C X -0.00147520 0.00015330 -0.00200601 -0.00028330 -0.00028963 Y -0.00262069 0.00381878 0.00142122 -0.00013367 -0.00014144 Z -0.00000053 0.00000270 0.00000334 0.00000181 0.00000189 2 C X 0.00147520 0.00015330 0.00200601 -0.00028330 0.00028963 Y 0.00262069 0.00381878 -0.00142122 -0.00013367 0.00014144 Z -0.00000053 -0.00000270 0.00000334 -0.00000181 0.00000189 3 C X -0.01835999 0.01220683 -0.01160596 0.00004815 -0.00008240 Y 0.05043104 -0.02411478 0.02379408 0.00001485 0.00009327 Z -0.00004086 0.00001275 -0.00001490 -0.00000013 0.00000026 4 C X 0.01835999 0.01220683 0.01160596 0.00004815 0.00008240 Y -0.05043104 -0.02411478 -0.02379408 0.00001485 -0.00009327 Z -0.00004086 -0.00001275 -0.00001490 0.00000013 0.00000026 5 C X -0.01303168 -0.03537739 0.03557856 -0.00039305 0.00049899 Y -0.01980855 -0.04130217 0.04187253 -0.00051501 0.00061030 Z 0.00001816 0.00003502 -0.00003633 0.00000049 -0.00000068 6 C X 0.01303168 -0.03537739 -0.03557856 -0.00039305 -0.00049899 Y 0.01980855 -0.04130217 -0.04187253 -0.00051501 -0.00061030 Z 0.00001816 -0.00003502 -0.00003633 -0.00000049 -0.00000068 7 H X 0.21489510 -0.10256838 0.09872348 -0.00006834 0.00024234 Y -0.57335065 0.27011400 -0.26194676 0.00034404 -0.00068576 Z -0.00068516 0.00030450 -0.00029526 0.00000066 0.00000202 8 H X -0.21489510 -0.10256838 -0.09872348 -0.00006834 -0.00024234 Y 0.57335065 0.27011400 0.26194676 0.00034404 0.00068576 Z -0.00068516 -0.00030450 -0.00029526 -0.00000066 0.00000202 9 H X 0.17756691 0.38213928 -0.38447184 0.00503676 -0.00601998 Y 0.21988104 0.47136338 -0.47458689 0.00775932 -0.00891161 Z 0.00028695 0.00064445 -0.00064749 0.00001056 -0.00000933 10 H X -0.17756691 0.38213928 0.38447184 0.00503676 0.00601998 Y -0.21988104 0.47136338 0.47458689 0.00775932 0.00891161 Z 0.00028695 -0.00064445 -0.00064749 -0.00001056 -0.00000933 11 C X -0.00014625 -0.00014981 0.00006673 0.00065805 -0.00065529 Y 0.00088430 0.00021729 0.00011419 -0.00231647 0.00231902 Z -0.00000053 -0.00000038 0.00000124 -0.00000208 0.00000220 12 C X 0.00014625 -0.00014981 -0.00006673 0.00065805 0.00065529 Y -0.00088430 0.00021729 -0.00011419 -0.00231647 -0.00231902 Z -0.00000053 0.00000038 0.00000124 0.00000208 0.00000220 13 H X 0.00053501 0.00097349 -0.00179956 -0.00452130 0.00452122 Y -0.00950720 -0.00418501 0.00000303 0.02772053 -0.02778284 Z -0.00001265 0.00000133 -0.00000230 -0.00000448 0.00000670 14 H X -0.00053501 0.00097349 0.00179956 -0.00452130 -0.00452122 Y 0.00950720 -0.00418501 -0.00000303 0.02772053 0.02778284 Z -0.00001265 -0.00000133 -0.00000230 0.00000448 0.00000670 15 C X -0.00094797 -0.00146517 0.00146304 0.04318975 -0.04318514 Y -0.00011386 0.00015053 -0.00022105 -0.05019931 0.05018774 Z -0.00000022 0.00000111 -0.00000067 -0.00000008 0.00000016 16 C X 0.00094797 -0.00146517 -0.00146304 0.04318975 0.04318514 Y 0.00011386 0.00015053 0.00022105 -0.05019931 -0.05018774 Z -0.00000022 -0.00000111 -0.00000067 0.00000008 0.00000016 17 H X -0.00059585 -0.00035150 0.00007375 -0.07643512 0.07643240 Y 0.00515368 0.00511794 -0.00338841 0.47010504 -0.47011616 Z -0.00001689 0.00000572 -0.00000162 0.00051914 -0.00051599 18 H X 0.00059585 -0.00035150 -0.00007375 -0.07643512 -0.07643240 Y -0.00515368 0.00511794 0.00338841 0.47010504 0.47011616 Z -0.00001689 -0.00000572 -0.00000162 -0.00051914 -0.00051599 19 H X 0.00919842 0.01555854 -0.01655424 -0.44521961 0.44518903 Y -0.00286241 -0.00472475 0.00481666 0.13375584 -0.13375241 Z -0.00001097 0.00002156 -0.00002038 -0.00051730 0.00052082 20 H X -0.00919842 0.01555854 0.01655424 -0.44521961 -0.44518903 Y 0.00286241 -0.00472475 -0.00481666 0.13375584 0.13375241 Z -0.00001097 -0.00002156 -0.00002038 0.00051730 0.00052082 TRANS. SAYVETZ X 0.00000000 0.00495753 0.00000000 -0.01330180 0.00000000 Y 0.00000000 0.01738741 0.00000000 0.01378979 0.00000000 Z -0.00145976 0.00000000 -0.00308475 0.00000000 0.00010025 TOTAL 0.00145976 0.01808036 0.00308475 0.01915976 0.00010025 ROT. SAYVETZ X 0.00000000 0.01005069 0.00000000 0.00295915 0.00000000 Y 0.00000000 -0.00449945 0.00000000 0.00276921 0.00000000 Z 0.01242394 0.00000000 -0.01869925 0.00000000 -0.10498364 TOTAL 0.01242394 0.01101188 0.01869925 0.00405278 0.10498364 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 390.81900 2631.73138 3022.55038 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.61361 0.68513 0.59655 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.177411 HARTREE/MOLECULE 38937.239442 CM**-1/MOLECULE 111.327266 KCAL/MOL 465.793280 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 5.83124E+07 17.881325 ROT. 3.15578E+05 12.662161 VIB. 1.80516E+02 5.195820 TOT. 3.32188E+15 35.739307 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -44.327 12.472 20.786 169.459 ROT. 3.718 3.718 -31.389 12.472 12.472 117.750 VIB. 481.570 481.570 452.913 115.208 115.208 96.115 TOTAL 489.007 491.486 377.198 140.151 148.466 383.324 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.594 2.981 4.968 40.502 ROT. 0.889 0.889 -7.502 2.981 2.981 28.143 VIB. 115.098 115.098 108.249 27.535 27.535 22.972 TOTAL 116.875 117.468 90.152 33.497 35.484 91.617 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4413.9 ( 73.6 MIN) TOTAL WALL CLOCK TIME= 4519.7 SECONDS, CPU UTILIZATION IS 97.66% 686297 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Apr 4 17:39:05 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4410.869445 + 3.054535 = 4413.923980 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Tue Apr 4 17:39:08 BST 2006 Files used on the master node sandwi were: -rwxr-xr-x 1 no228 no228 1432 2006-04-04 16:23 /tmp/dvb_ir.F05* -rw-r--r-- 1 no228 no228 8280552 2006-04-04 17:37 /tmp/dvb_ir.F08 -rw-r--r-- 1 no228 no228 1243840 2006-04-04 17:39 /tmp/dvb_ir.F10 -rw-r--r-- 1 no228 no228 4959696 2006-04-04 17:37 /tmp/dvb_ir.F22 0.028u 0.027s 1:15:23.30 0.0% 0+0k 0+0io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/MoOCl4-sp.out0000664000175000017500000122446312106006164020761 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Thu Nov 29 20:17:33 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 241763228 64729252 79% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml Copying input file MoOCl4-sp.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x MoOCl4-sp ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Nov 29 20:17:33 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl coord=unique units=angs nprint=3 INPUT CARD> runtyp=energy scftyp=rhf dfttyp=b3lyp INPUT CARD> icharg=-2 mult=1 INPUT CARD> pp=read $end INPUT CARD> $data INPUT CARD>Mo4OCl4 - 6-31(d) for O; LANL2DZ ECP for Mo & Cl INPUT CARD>C1 1 INPUT CARD> Mo 42 0.000325 -0.000325 0.051810 INPUT CARD> S 3 INPUT CARD> 1 2.3610000 -0.9121760 INPUT CARD> 2 1.3090000 1.1477453 INPUT CARD> 3 0.4500000 0.6097109 INPUT CARD> S 4 INPUT CARD> 1 2.3610000 0.8139259 INPUT CARD> 2 1.3090000 -1.1360084 INPUT CARD> 3 0.4500000 -1.1611592 INPUT CARD> 4 0.1681000 1.0064786 INPUT CARD> S 1 INPUT CARD> 1 0.0423000 1.0000000 INPUT CARD> P 3 INPUT CARD> 1 4.8950000 -0.0908258 INPUT CARD> 2 1.0440000 0.7042899 INPUT CARD> 3 0.3877000 0.3973179 INPUT CARD> P 2 INPUT CARD> 1 0.4995000 -0.1081945 INPUT CARD> 2 0.0780000 1.0368093 INPUT CARD> P 1 INPUT CARD> 1 0.0247000 1.0000000 INPUT CARD> D 3 INPUT CARD> 1 2.9930000 0.0527063 INPUT CARD> 2 1.0630000 0.5003907 INPUT CARD> 3 0.3721000 0.5794024 INPUT CARD> D 1 INPUT CARD> 1 0.1178000 1.0000000 INPUT CARD> INPUT CARD> O 8 0.000206 -0.000206 1.741504 INPUT CARD> S 6 INPUT CARD> 1 5484.6717000 0.0018311 INPUT CARD> 2 825.2349500 0.0139501 INPUT CARD> 3 188.0469600 0.0684451 INPUT CARD> 4 52.9645000 0.2327143 INPUT CARD> 5 16.8975700 0.4701930 INPUT CARD> 6 5.7996353 0.3585209 INPUT CARD> L 3 INPUT CARD> 1 15.5396160 -0.1107775 0.0708743 INPUT CARD> 2 3.5999336 -0.1480263 0.3397528 INPUT CARD> 3 1.0137618 1.1307670 0.7271586 INPUT CARD> L 1 INPUT CARD> 1 0.2700058 1.0000000 1.0000000 INPUT CARD> D 1 1000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Mo4OCl4 - 6-31(d) for O; LANL2DZ ECP for Mo & Cl THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z MO 42.0 0.0006141609 -0.0006141609 0.0979067034 O 8.0 0.0003892836 -0.0003892836 3.2909653665 CL 17.0 3.2346949958 -3.2346949958 -1.2469281341 CL 17.0 -3.2333060472 -3.2347157828 -1.2473684402 CL 17.0 -3.2333287239 3.2333287239 -1.2478068567 CL 17.0 3.2347157828 3.2333060472 -1.2473684402 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 MO 2 O 3 CL 4 CL 5 CL 1 MO 0.0000000 1.6896940 * 2.5227461 * 2.5227616 * 2.5227783 * 2 O 1.6896940 * 0.0000000 3.4095586 3.4095661 3.4095740 3 CL 2.5227461 * 3.4095586 0.0000000 3.4227190 4.8404726 4 CL 2.5227616 * 3.4095661 3.4227190 0.0000000 3.4227420 5 CL 2.5227783 * 3.4095740 4.8404726 3.4227420 0.0000000 6 CL 2.5227616 * 3.4095661 3.4227190 4.8404712 3.4227420 6 CL 1 MO 2.5227616 * 2 O 3.4095661 3 CL 3.4227190 4 CL 4.8404712 5 CL 3.4227420 6 CL 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) MO 1 S 1 2.3610000 -0.912175978668 1 S 2 1.3090000 1.147745273160 1 S 3 0.4500000 0.609710885742 2 S 4 2.3610000 0.813925841506 2 S 5 1.3090000 -1.136008318359 2 S 6 0.4500000 -1.161159116552 2 S 7 0.1681000 1.006478527668 3 S 8 0.0423000 1.000000000000 4 P 9 4.8950000 -0.090825799574 4 P 10 1.0440000 0.704289896698 4 P 11 0.3877000 0.397317898137 5 P 12 0.4995000 -0.108194499250 5 P 13 0.0780000 1.036809292817 6 P 14 0.0247000 1.000000000000 7 D 15 2.9930000 0.052706300090 7 D 16 1.0630000 0.500390700852 7 D 17 0.3721000 0.579402400987 8 D 18 0.1178000 1.000000000000 O 9 S 19 5484.6717000 0.001831099806 9 S 20 825.2349500 0.013950098518 9 S 21 188.0469600 0.068445092731 9 S 22 52.9645000 0.232714275284 9 S 23 16.8975700 0.470192950063 9 S 24 5.7996353 0.358520861923 10 L 25 15.5396160 -0.110777503825 0.070874299543 10 L 26 3.5999336 -0.148026305111 0.339752797811 10 L 27 1.0137618 1.130767039045 0.727158595314 11 L 28 0.2700058 1.000000000000 1.000000000000 12 D 29 0.8000000 1.000000000000 CL 13 S 30 2.2310000 -0.490058908885 13 S 31 0.4720000 1.254268422740 14 S 32 0.1631000 1.000000000000 15 P 33 6.2960000 -0.063564097920 15 P 34 0.6333000 1.014135466809 16 P 35 0.1819000 1.000000000000 CL 17 S 36 2.2310000 -0.490058908885 17 S 37 0.4720000 1.254268422740 18 S 38 0.1631000 1.000000000000 19 P 39 6.2960000 -0.063564097920 19 P 40 0.6333000 1.014135466809 20 P 41 0.1819000 1.000000000000 CL 21 S 42 2.2310000 -0.490058908885 21 S 43 0.4720000 1.254268422740 22 S 44 0.1631000 1.000000000000 23 P 45 6.2960000 -0.063564097920 23 P 46 0.6333000 1.014135466809 24 P 47 0.1819000 1.000000000000 CL 25 S 48 2.2310000 -0.490058908885 25 S 49 0.4720000 1.254268422740 26 S 50 0.1631000 1.000000000000 27 P 51 6.2960000 -0.063564097920 27 P 52 0.6333000 1.014135466809 28 P 53 0.1819000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 28 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 71 NUMBER OF ELECTRONS = 120 CHARGE OF MOLECULE = -2 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 60 NUMBER OF OCCUPIED ORBITALS (BETA ) = 60 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 1030.6510713211 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= -2 NZVAR = 0 COORD =UNIQUE PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 3 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 -------------- ECP POTENTIALS -------------- PARAMETERS FOR "MO-ECP " ON ATOM 1 WITH ZCORE 28 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -0.04695 0 537.96678 2 -20.20801 1 147.89829 3 -106.21163 2 45.73589 4 -41.81074 2 13.29115 5 -4.20541 2 4.70600 FOR L= 0 COEFF N ZETA 1 2.80637 0 110.29918 2 44.51620 1 23.20146 3 82.77852 2 5.35301 FOR L= 1 COEFF N ZETA 1 4.94209 0 63.29014 2 25.86050 1 23.33153 3 132.47087 2 24.67594 4 57.31498 2 4.64930 FOR L= 2 COEFF N ZETA 1 3.00546 0 104.48400 2 26.36379 1 66.23072 3 183.38492 2 39.12832 4 98.44531 2 13.11644 5 22.49014 2 3.62803 PARAMETERS FOR "CL-ECP " ON ATOM 3 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -10.00000 1 94.81300 2 66.27292 2 165.64400 3 -28.96860 2 30.83170 4 -12.86634 2 10.58410 5 -1.71022 2 3.77040 FOR L= 0 COEFF N ZETA 1 3.00000 0 128.83910 2 12.85285 1 120.37860 3 275.67240 2 63.56220 4 115.67771 2 18.06950 5 35.06061 2 3.81420 FOR L= 1 COEFF N ZETA 1 5.00000 0 216.52630 2 7.47949 1 46.57230 3 613.03200 2 147.46850 4 280.80068 2 48.98690 5 107.87882 2 13.20960 6 15.34396 2 3.18310 PARAMETERS FOR "CL-ECP " ON ATOM 4 ARE THE SAME AS ATOM 3 PARAMETERS FOR "CL-ECP " ON ATOM 5 ARE THE SAME AS ATOM 3 PARAMETERS FOR "CL-ECP " ON ATOM 6 ARE THE SAME AS ATOM 3 THE ECP RUN REMOVES 68 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 52 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 26 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 26 THE ADJUSTED NUCLEAR REPULSION ENERGY= 193.0846777663 ECP ANGULAR INTS......... 0.00 SECONDS ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 71 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 71 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ******************** 1 ELECTRON INTEGRALS ******************** OVERLAP MATRIX 1 2 3 4 5 1 MO 1 S 1.000000 2 MO 1 S -0.803643 1.000000 3 MO 1 S 0.368726 0.111323 1.000000 4 MO 1 X 0.000000 0.000000 0.000000 1.000000 5 MO 1 Y -0.000000 -0.000000 0.000000 -0.000000 1.000000 6 MO 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000 7 MO 1 X 0.000000 -0.000000 -0.000000 0.226252 0.000000 8 MO 1 Y -0.000000 0.000000 0.000000 0.000000 0.226252 9 MO 1 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 MO 1 X 0.000000 -0.000000 0.000000 0.095833 0.000000 11 MO 1 Y -0.000000 0.000000 0.000000 0.000000 0.095833 12 MO 1 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 13 MO 1 XX 0.660336 -0.340876 0.421930 0.000000 0.000000 14 MO 1 YY 0.660336 -0.340876 0.421930 -0.000000 0.000000 15 MO 1 ZZ 0.660336 -0.340876 0.421930 -0.000000 0.000000 16 MO 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 MO 1 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 MO 1 YZ -0.000000 0.000000 0.000000 0.000000 -0.000000 19 MO 1 XX 0.137467 0.232708 0.703551 0.000000 0.000000 20 MO 1 YY 0.137467 0.232708 0.703551 0.000000 0.000000 21 MO 1 ZZ 0.137467 0.232708 0.703551 0.000000 0.000000 22 MO 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000 23 MO 1 XZ -0.000000 0.000000 0.000000 0.000000 0.000000 24 MO 1 YZ 0.000000 -0.000000 0.000000 0.000000 0.000000 25 O 2 S 0.001876 0.018822 0.028236 -0.000001 0.000001 26 O 2 S 0.027693 0.093226 0.171561 -0.000005 0.000005 27 O 2 X 0.000003 0.000002 0.000002 0.016332 0.000000 28 O 2 Y -0.000003 -0.000002 -0.000002 0.000000 0.016332 29 O 2 Z -0.041797 -0.026319 -0.033604 0.000008 -0.000008 30 O 2 S 0.144042 0.094484 0.389968 -0.000014 0.000014 31 O 2 X 0.000022 -0.000007 0.000012 0.120805 0.000000 32 O 2 Y -0.000022 0.000007 -0.000012 0.000000 0.120805 33 O 2 Z -0.317595 0.094722 -0.175272 0.000031 -0.000031 34 O 2 XX 0.025041 0.108243 0.210192 0.000001 0.000004 35 O 2 YY 0.025041 0.108243 0.210192 -0.000004 -0.000001 36 O 2 ZZ 0.132154 0.024015 0.219297 -0.000022 0.000022 37 O 2 XY -0.000000 0.000000 -0.000000 -0.000005 0.000005 38 O 2 XZ -0.000013 0.000010 -0.000001 -0.065858 -0.000000 39 O 2 YZ 0.000013 -0.000010 0.000001 -0.000000 -0.065858 40 CL 3 S 0.004384 0.049118 0.184618 0.009450 -0.009450 41 CL 3 S 0.044670 0.077671 0.339008 0.044590 -0.044590 42 CL 3 X -0.003466 -0.033009 -0.044590 -0.006986 0.008652 43 CL 3 Y 0.003466 0.033009 0.044590 0.008652 -0.006986 44 CL 3 Z 0.001441 0.013726 0.018542 0.003598 -0.003598 45 CL 3 X -0.074784 -0.057347 -0.165152 -0.051321 0.080064 46 CL 3 Y 0.074784 0.057347 0.165152 0.080064 -0.051321 47 CL 3 Z 0.031098 0.023847 0.068675 0.033293 -0.033293 48 CL 4 S 0.004383 0.049117 0.184616 -0.009449 -0.009449 49 CL 4 S 0.044668 0.077670 0.339005 -0.044586 -0.044588 50 CL 4 X 0.003466 0.033006 0.044588 -0.006985 -0.008651 51 CL 4 Y 0.003466 0.033008 0.044590 -0.008651 -0.006986 52 CL 4 Z 0.001442 0.013730 0.018548 -0.003599 -0.003599 53 CL 4 X 0.074778 0.057344 0.165142 -0.051312 -0.080057 54 CL 4 Y 0.074782 0.057348 0.165151 -0.080057 -0.051321 55 CL 4 Z 0.031107 0.023855 0.068697 -0.033301 -0.033303 56 CL 5 S 0.004383 0.049115 0.184614 -0.009448 0.009448 57 CL 5 S 0.044667 0.077669 0.339001 -0.044584 0.044584 58 CL 5 X 0.003465 0.033005 0.044587 -0.006984 0.008650 59 CL 5 Y -0.003465 -0.033005 -0.044587 0.008650 -0.006984 60 CL 5 Z 0.001442 0.013734 0.018554 -0.003600 0.003600 61 CL 5 X 0.074775 0.057345 0.165141 -0.051311 0.080051 62 CL 5 Y -0.074775 -0.057345 -0.165141 0.080051 -0.051311 63 CL 5 Z 0.031116 0.023863 0.068719 -0.033311 0.033311 64 CL 6 S 0.004383 0.049117 0.184616 0.009449 0.009449 65 CL 6 S 0.044668 0.077670 0.339005 0.044588 0.044586 66 CL 6 X -0.003466 -0.033008 -0.044590 -0.006986 -0.008651 67 CL 6 Y -0.003466 -0.033006 -0.044588 -0.008651 -0.006985 68 CL 6 Z 0.001442 0.013730 0.018548 0.003599 0.003599 69 CL 6 X -0.074782 -0.057348 -0.165151 -0.051321 -0.080057 70 CL 6 Y -0.074778 -0.057344 -0.165142 -0.080057 -0.051312 71 CL 6 Z 0.031107 0.023855 0.068697 0.033303 0.033301 6 7 8 9 10 6 MO 1 Z 1.000000 7 MO 1 X -0.000000 1.000000 8 MO 1 Y 0.000000 -0.000000 1.000000 9 MO 1 Z 0.226252 0.000000 -0.000000 1.000000 10 MO 1 X 0.000000 0.687736 0.000000 0.000000 1.000000 11 MO 1 Y 0.000000 0.000000 0.687736 0.000000 0.000000 12 MO 1 Z 0.095833 0.000000 0.000000 0.687736 0.000000 13 MO 1 XX -0.000000 0.000000 -0.000000 0.000000 0.000000 14 MO 1 YY -0.000000 0.000000 0.000000 0.000000 0.000000 15 MO 1 ZZ -0.000000 0.000000 -0.000000 0.000000 0.000000 16 MO 1 XY 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 MO 1 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000 18 MO 1 YZ 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 MO 1 XX 0.000000 0.000000 0.000000 -0.000000 0.000000 20 MO 1 YY 0.000000 -0.000000 0.000000 -0.000000 0.000000 21 MO 1 ZZ 0.000000 -0.000000 0.000000 0.000000 0.000000 22 MO 1 XY 0.000000 0.000000 -0.000000 0.000000 0.000000 23 MO 1 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 MO 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.000000 25 O 2 S 0.007565 -0.000004 0.000004 0.055846 -0.000002 26 O 2 S 0.072707 -0.000022 0.000022 0.308449 -0.000010 27 O 2 X 0.000008 0.073697 0.000000 0.000007 0.032161 28 O 2 Y -0.000008 0.000000 0.073697 -0.000007 0.000000 29 O 2 Z -0.091844 0.000007 -0.000007 -0.022727 0.000001 30 O 2 S 0.200436 -0.000040 0.000040 0.562858 -0.000021 31 O 2 X 0.000031 0.339239 0.000000 0.000027 0.181547 32 O 2 Y -0.000031 0.000000 0.339239 -0.000027 0.000000 33 O 2 Z -0.321906 0.000027 -0.000027 -0.041654 0.000006 34 O 2 XX 0.062163 -0.000021 0.000025 0.359754 -0.000011 35 O 2 YY 0.062163 -0.000025 0.000021 0.359754 -0.000012 36 O 2 ZZ 0.237444 -0.000027 0.000027 0.316175 -0.000012 37 O 2 XY -0.000000 -0.000004 0.000004 -0.000000 -0.000001 38 O 2 XZ -0.000026 -0.052614 -0.000000 0.000002 -0.009092 39 O 2 YZ 0.000026 -0.000000 -0.052614 -0.000002 -0.000000 40 CL 3 S -0.003930 0.220702 -0.220702 -0.091775 0.176888 41 CL 3 S -0.018542 0.339693 -0.339693 -0.141255 0.301316 42 CL 3 X 0.003598 -0.029248 0.095774 0.039826 0.026367 43 CL 3 Y -0.003598 0.095774 -0.029248 -0.039826 0.026076 44 CL 3 Z 0.000170 0.039826 -0.039826 0.049965 0.010843 45 CL 3 X 0.033293 -0.027356 0.264688 0.110066 0.112778 46 CL 3 Y -0.033293 0.264688 -0.027356 -0.110066 0.094123 47 CL 3 Z 0.014898 0.110066 -0.110066 0.191563 0.039139 48 CL 4 S -0.003931 -0.220687 -0.220699 -0.091803 -0.176878 49 CL 4 S -0.018547 -0.339672 -0.339691 -0.141300 -0.301299 50 CL 4 X -0.003599 -0.029238 -0.095768 -0.039836 0.026370 51 CL 4 Y -0.003599 -0.095768 -0.029248 -0.039839 -0.026075 52 CL 4 Z 0.000169 -0.039836 -0.039839 0.049954 -0.010846 53 CL 4 X -0.033301 -0.027329 -0.264672 -0.110095 0.112787 54 CL 4 Y -0.033303 -0.264672 -0.027359 -0.110101 -0.094118 55 CL 4 Z 0.014888 -0.110095 -0.110101 0.191530 -0.039150 56 CL 5 S -0.003932 -0.220684 0.220684 -0.091832 -0.176878 57 CL 5 S -0.018553 -0.339669 0.339669 -0.141344 -0.301299 58 CL 5 X -0.003600 -0.029239 0.095762 -0.039849 0.026369 59 CL 5 Y 0.003600 0.095762 -0.029239 0.039849 0.026074 60 CL 5 Z 0.000168 -0.039849 0.039849 0.049942 -0.010850 61 CL 5 X -0.033311 -0.027332 0.264657 -0.110130 0.112785 62 CL 5 Y 0.033311 0.264657 -0.027332 0.110130 0.094113 63 CL 5 Z 0.014879 -0.110130 0.110130 0.191497 -0.039163 64 CL 6 S -0.003931 0.220699 0.220687 -0.091803 0.176888 65 CL 6 S -0.018547 0.339691 0.339672 -0.141300 0.301316 66 CL 6 X 0.003599 -0.029248 -0.095768 0.039839 0.026367 67 CL 6 Y 0.003599 -0.095768 -0.029238 0.039836 -0.026075 68 CL 6 Z 0.000169 0.039839 0.039836 0.049954 0.010847 69 CL 6 X 0.033303 -0.027359 -0.264672 0.110101 0.112777 70 CL 6 Y 0.033301 -0.264672 -0.027329 0.110095 -0.094118 71 CL 6 Z 0.014888 0.110101 0.110095 0.191530 0.039152 11 12 13 14 15 11 MO 1 Y 1.000000 12 MO 1 Z 0.000000 1.000000 13 MO 1 XX 0.000000 0.000000 1.000000 14 MO 1 YY 0.000000 0.000000 0.333333 1.000000 15 MO 1 ZZ 0.000000 0.000000 0.333333 0.333333 1.000000 16 MO 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000 17 MO 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 18 MO 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 MO 1 XX 0.000000 0.000000 0.419703 0.139901 0.139901 20 MO 1 YY 0.000000 0.000000 0.139901 0.419703 0.139901 21 MO 1 ZZ 0.000000 0.000000 0.139901 0.139901 0.419703 22 MO 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 23 MO 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 24 MO 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 2 S 0.000002 0.022622 0.000164 0.000164 0.026169 26 O 2 S 0.000010 0.136163 0.012126 0.012126 0.177779 27 O 2 X 0.000000 0.000001 -0.000004 0.000001 0.000018 28 O 2 Y 0.032161 -0.000001 -0.000001 0.000004 -0.000018 29 O 2 Z -0.000001 0.016322 -0.015723 -0.015723 -0.176643 30 O 2 S 0.000021 0.301218 0.115945 0.115945 0.336619 31 O 2 X 0.000000 0.000006 -0.000001 0.000018 0.000050 32 O 2 Y 0.181547 -0.000006 -0.000018 0.000001 -0.000050 33 O 2 Z -0.000006 0.097772 -0.251744 -0.251744 -0.440843 34 O 2 XX 0.000012 0.170016 0.038504 0.012835 0.149299 35 O 2 YY 0.000011 0.170016 0.012835 0.038504 0.149299 36 O 2 ZZ 0.000012 0.162082 0.059655 0.059655 0.368038 37 O 2 XY 0.000001 -0.000000 0.000000 0.000000 -0.000000 38 O 2 XZ -0.000000 0.000000 0.000012 -0.000006 -0.000041 39 O 2 YZ -0.009092 -0.000000 0.000006 -0.000012 0.000041 40 CL 3 S -0.176888 -0.073556 0.021367 0.021367 0.006575 41 CL 3 S -0.301316 -0.125297 0.080669 0.080669 0.049515 42 CL 3 X 0.026076 0.010843 -0.013735 -0.021398 -0.005638 43 CL 3 Y 0.026367 -0.010843 0.021398 0.013735 0.005638 44 CL 3 Z -0.010843 0.047935 0.008898 0.008898 -0.000842 45 CL 3 X 0.094123 0.039139 -0.085585 -0.138744 -0.080526 46 CL 3 Y 0.112778 -0.039139 0.138744 0.085585 0.080526 47 CL 3 Z -0.039139 0.190626 0.057694 0.057694 0.011380 48 CL 4 S -0.176888 -0.073579 0.021363 0.021365 0.006577 49 CL 4 S -0.301316 -0.125337 0.080663 0.080667 0.049517 50 CL 4 X -0.026075 -0.010846 0.013731 0.021396 0.005639 51 CL 4 Y 0.026367 -0.010847 0.021395 0.013734 0.005640 52 CL 4 Z -0.010847 0.047931 0.008900 0.008901 -0.000842 53 CL 4 X -0.094118 -0.039150 0.085571 0.138733 0.080527 54 CL 4 Y 0.112777 -0.039152 0.138733 0.085584 0.080532 55 CL 4 Z -0.039152 0.190614 0.057708 0.057711 0.011387 56 CL 5 S 0.176878 -0.073603 0.021362 0.021362 0.006578 57 CL 5 S 0.301299 -0.125377 0.080660 0.080660 0.049520 58 CL 5 X 0.026074 -0.010850 0.013731 0.021393 0.005641 59 CL 5 Y 0.026369 0.010850 -0.021393 -0.013731 -0.005641 60 CL 5 Z 0.010850 0.047928 0.008902 0.008902 -0.000841 61 CL 5 X 0.094113 -0.039163 0.085569 0.138721 0.080533 62 CL 5 Y 0.112785 0.039163 -0.138721 -0.085569 -0.080533 63 CL 5 Z 0.039163 0.190602 0.057725 0.057725 0.011394 64 CL 6 S 0.176878 -0.073579 0.021365 0.021363 0.006577 65 CL 6 S 0.301299 -0.125337 0.080667 0.080663 0.049517 66 CL 6 X -0.026075 0.010847 -0.013734 -0.021395 -0.005640 67 CL 6 Y 0.026370 0.010846 -0.021396 -0.013731 -0.005639 68 CL 6 Z 0.010846 0.047931 0.008901 0.008900 -0.000842 69 CL 6 X -0.094118 0.039152 -0.085584 -0.138733 -0.080532 70 CL 6 Y 0.112787 0.039150 -0.138733 -0.085571 -0.080527 71 CL 6 Z 0.039150 0.190614 0.057711 0.057708 0.011387 16 17 18 19 20 16 MO 1 XY 1.000000 17 MO 1 XZ 0.000000 1.000000 18 MO 1 YZ 0.000000 -0.000000 1.000000 19 MO 1 XX 0.000000 0.000000 0.000000 1.000000 20 MO 1 YY 0.000000 0.000000 0.000000 0.333333 1.000000 21 MO 1 ZZ 0.000000 0.000000 0.000000 0.333333 0.333333 22 MO 1 XY 0.419703 0.000000 0.000000 0.000000 0.000000 23 MO 1 XZ 0.000000 0.419703 0.000000 0.000000 0.000000 24 MO 1 YZ 0.000000 0.000000 0.419703 0.000000 0.000000 25 O 2 S -0.000000 -0.000003 0.000003 0.000457 0.000457 26 O 2 S -0.000000 -0.000020 0.000020 0.021751 0.021751 27 O 2 X 0.000005 0.067390 0.000000 -0.000012 0.000001 28 O 2 Y -0.000005 0.000000 0.067390 -0.000001 0.000012 29 O 2 Z 0.000000 0.000024 -0.000024 -0.009835 -0.009835 30 O 2 S -0.000000 -0.000027 0.000027 0.134075 0.134075 31 O 2 X 0.000016 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0.6670633 65 0.0061583 -0.0018104 0.0007536 0.2587012 1.1186308 66 -0.0016396 0.0000015 -0.0000008 -0.0000000 -0.0000019 67 -0.0000018 0.0001225 -0.0000006 -0.0000000 -0.0000019 68 0.0000006 -0.0000006 0.0001213 0.0000000 0.0000008 69 -0.0048891 0.0035931 -0.0014953 -0.0000140 -0.0021871 70 -0.0035929 0.0035103 -0.0014150 -0.0000140 -0.0021870 71 0.0014945 -0.0014145 0.0006985 0.0000058 0.0009066 66 67 68 69 70 66 0.5441095 67 0.0000000 0.5441095 68 -0.0000000 -0.0000000 0.5441095 69 0.1732577 0.0000035 -0.0000015 0.0633995 70 0.0000035 0.1732577 -0.0000015 0.0041727 0.0633990 71 -0.0000015 -0.0000015 0.1732548 -0.0017358 -0.0017357 71 71 0.0599276 1E INTEGRALS, WITH ECP CHANGES 1 2 3 4 5 1 -19.0912576 2 15.7886172 -17.7026244 3 -6.7052059 0.1697979 -11.8654843 4 0.0000181 -0.0000097 0.0000108 -17.7624852 5 -0.0000181 0.0000097 -0.0000108 -0.0000000 -17.7624852 6 -0.2977222 0.1583430 -0.1773147 0.0000121 -0.0000121 7 0.0000046 0.0000097 0.0000165 -3.5450022 -0.0000000 8 -0.0000046 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END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 84.21% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 45705 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 26 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 85.71% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90802 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 2556 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 571 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2257 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =12171 II,JST,KST,LST = 11 1 1 1 NREC = 3 INTLOC =14465 II,JST,KST,LST = 12 1 1 1 NREC = 7 INTLOC = 2857 II,JST,KST,LST = 13 1 1 1 NREC = 14 INTLOC = 6443 II,JST,KST,LST = 14 1 1 1 NREC = 16 INTLOC = 7507 II,JST,KST,LST = 15 1 1 1 NREC = 18 INTLOC =11938 II,JST,KST,LST = 16 1 1 1 NREC = 26 INTLOC = 6020 II,JST,KST,LST = 17 1 1 1 NREC = 36 INTLOC = 1020 II,JST,KST,LST = 18 1 1 1 NREC = 39 INTLOC = 8165 II,JST,KST,LST = 19 1 1 1 NREC = 43 INTLOC = 6402 II,JST,KST,LST = 20 1 1 1 NREC = 55 INTLOC = 7929 II,JST,KST,LST = 21 1 1 1 NREC = 70 INTLOC =14080 II,JST,KST,LST = 22 1 1 1 NREC = 75 INTLOC =14101 II,JST,KST,LST = 23 1 1 1 NREC = 81 INTLOC =13493 II,JST,KST,LST = 24 1 1 1 NREC = 98 INTLOC =11723 II,JST,KST,LST = 25 1 1 1 NREC = 121 INTLOC = 5078 II,JST,KST,LST = 26 1 1 1 NREC = 128 INTLOC = 8733 II,JST,KST,LST = 27 1 1 1 NREC = 137 INTLOC = 3610 II,JST,KST,LST = 28 1 1 1 NREC = 160 INTLOC =13552 SCHWARZ INEQUALITY TEST SKIPPED 6476 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2874447 192 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 95.89% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 193.0846777663 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 294375 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.230E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0247000000 OF TYPE -P- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6717000000 OF TYPE -S- ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -200.1281721785 -200.1281721785 0.375008763 0.646722102 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -200.5606557137 -0.4324835352 0.389146391 0.262955069 3 2 0 -200.5054350073 0.0552207064 0.225964488 0.359027679 4 3 0 -200.7708867349 -0.2654517276 0.029508346 0.015591964 5 4 0 -200.7728885036 -0.0020017687 0.019533203 0.011600033 6 5 0 -200.7734048240 -0.0005163204 0.017114881 0.004101069 7 6 0 -200.7736698743 -0.0002650503 0.013837584 0.002637921 8 7 0 -200.7737378011 -0.0000679268 0.002448267 0.000517451 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 9 8 0 -202.6347724326 -1.8610346315 0.234730015 0.066394283 10 9 0 -202.5658245741 0.0689478586 0.170997037 0.175058458 11 10 0 -202.6611971131 -0.0953725390 0.075373307 0.070984716 12 11 0 -202.6663103787 -0.0051132656 0.029319405 0.044264211 13 12 0 -202.6721856266 -0.0058752478 0.003010610 0.003942200 14 13 0 -202.6722790222 -0.0000933957 0.001058993 0.000730391 15 14 0 -202.6722813528 -0.0000023306 0.000152935 0.000073141 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 16 15 0 -202.6283950441 0.0438863087 0.035627796 0.019768737 17 16 0 -202.6288070726 -0.0004120285 0.018242157 0.010736332 18 17 0 -202.6282558536 0.0005512190 0.014836292 0.017807377 19 18 0 -202.6290959031 -0.0008400495 0.000910085 0.000824565 20 19 0 -202.6290973353 -0.0000014322 0.000604365 0.000444648 21 20 0 -202.6290981932 -0.0000008579 0.000205656 0.000185191 22 21 0 -202.6290983044 -0.0000001113 0.000048240 0.000020384 23 22 0 -202.6290983070 -0.0000000026 0.000003746 0.000001448 24 23 0 -202.6290983070 -0.0000000000 0.000000549 0.000000409 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 20.7 SECONDS ( 0.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -202.6290983070 AFTER 24 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -23.0447352403 TOTAL ELECTRON NUMBER = 51.9999104324 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -18.8889 -2.2169 -1.2825 -1.2192 -1.2192 A A A A A 1 MO 1 S 0.000370 1.049629 -0.023475 -0.000000 -0.000000 2 MO 1 S 0.000248 0.013576 0.005668 -0.000000 0.000001 3 MO 1 S -0.000035 0.003219 0.001659 -0.000000 0.000001 4 MO 1 X 0.000000 -0.000000 -0.000069 0.684050 0.724309 5 MO 1 Y -0.000000 0.000000 0.000069 0.724309 -0.684050 6 MO 1 Z -0.000294 0.009275 0.968357 -0.000003 0.000101 7 MO 1 X 0.000000 0.000000 -0.000000 0.000824 0.000873 8 MO 1 Y -0.000000 -0.000000 0.000000 0.000873 -0.000824 9 MO 1 Z -0.002443 -0.005385 0.003225 -0.000000 0.000000 10 MO 1 X -0.000000 -0.000000 0.000000 0.000244 0.000258 11 MO 1 Y 0.000000 0.000000 -0.000000 0.000258 -0.000244 12 MO 1 Z 0.000211 0.000853 -0.000010 0.000000 0.000000 13 MO 1 XX -0.000570 -0.029525 -0.008594 0.000000 -0.000000 14 MO 1 YY -0.000570 -0.029525 -0.008594 -0.000000 -0.000000 15 MO 1 ZZ -0.000084 -0.007105 0.017715 0.000000 -0.000000 16 MO 1 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 MO 1 XZ -0.000000 -0.000002 -0.000002 0.000593 0.000628 18 MO 1 YZ 0.000000 0.000002 0.000002 0.000628 -0.000593 19 MO 1 XX 0.000270 0.004694 -0.001958 0.000000 -0.000000 20 MO 1 YY 0.000270 0.004694 -0.001958 -0.000000 -0.000000 21 MO 1 ZZ -0.001830 -0.006023 -0.001828 0.000000 -0.000001 22 MO 1 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 MO 1 XZ 0.000000 0.000001 0.000000 -0.001298 -0.001375 24 MO 1 YZ -0.000000 -0.000001 -0.000000 -0.001375 0.001298 25 O 2 S 0.992721 -0.006278 -0.034434 -0.000000 -0.000000 26 O 2 S 0.025581 0.010541 0.078903 0.000000 0.000000 27 O 2 X 0.000000 0.000001 0.000004 0.007907 0.008372 28 O 2 Y -0.000000 -0.000001 -0.000004 0.008372 -0.007907 29 O 2 Z -0.000451 -0.011586 -0.058361 -0.000000 0.000001 30 O 2 S 0.013065 0.010808 0.027674 0.000000 0.000000 31 O 2 X 0.000000 0.000000 0.000000 0.003531 0.003739 32 O 2 Y -0.000000 -0.000000 -0.000000 0.003739 -0.003531 33 O 2 Z -0.000371 -0.001711 -0.005315 -0.000000 0.000001 34 O 2 XX -0.008203 -0.001246 0.001075 0.000000 0.000000 35 O 2 YY -0.008203 -0.001246 0.001075 -0.000000 0.000000 36 O 2 ZZ -0.008242 0.002014 0.015316 0.000000 -0.000001 37 O 2 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000 38 O 2 XZ 0.000000 -0.000000 -0.000001 -0.002144 -0.002271 39 O 2 YZ -0.000000 0.000000 0.000001 -0.002271 0.002144 40 CL 3 S 0.000027 0.000917 -0.002451 -0.000255 0.008921 41 CL 3 S -0.000273 -0.001958 -0.000491 -0.000133 0.004664 42 CL 3 X -0.000016 -0.000450 0.001863 0.000553 -0.005530 43 CL 3 Y 0.000016 0.000450 -0.001863 0.000236 0.005553 44 CL 3 Z -0.000053 0.000189 0.000041 -0.000071 0.002493 45 CL 3 X 0.000134 -0.000174 0.000068 0.000884 -0.001799 46 CL 3 Y -0.000134 0.000174 -0.000068 0.000780 0.001846 47 CL 3 Z 0.000122 -0.000119 0.000770 -0.000042 0.001471 48 CL 4 S 0.000027 0.000917 -0.002451 -0.008921 -0.000255 49 CL 4 S -0.000272 -0.001958 -0.000491 -0.004664 -0.000133 50 CL 4 X 0.000016 0.000450 -0.001863 -0.005552 0.000236 51 CL 4 Y 0.000016 0.000450 -0.001863 -0.005530 -0.000553 52 CL 4 Z -0.000053 0.000189 0.000041 -0.002494 -0.000071 53 CL 4 X -0.000134 0.000174 -0.000068 -0.001846 0.000780 54 CL 4 Y -0.000134 0.000174 -0.000068 -0.001799 -0.000884 55 CL 4 Z 0.000122 -0.000119 0.000770 -0.001472 -0.000042 56 CL 5 S 0.000027 0.000917 -0.002451 0.000255 -0.008920 57 CL 5 S -0.000272 -0.001958 -0.000491 0.000133 -0.004664 58 CL 5 X 0.000016 0.000450 -0.001863 0.000553 -0.005529 59 CL 5 Y -0.000016 -0.000450 0.001863 0.000236 0.005552 60 CL 5 Z -0.000053 0.000189 0.000041 0.000071 -0.002495 61 CL 5 X -0.000134 0.000174 -0.000068 0.000884 -0.001798 62 CL 5 Y 0.000134 -0.000174 0.000068 0.000780 0.001846 63 CL 5 Z 0.000122 -0.000119 0.000770 0.000042 -0.001472 64 CL 6 S 0.000027 0.000917 -0.002451 0.008921 0.000255 65 CL 6 S -0.000272 -0.001958 -0.000491 0.004664 0.000133 66 CL 6 X -0.000016 -0.000450 0.001863 -0.005552 0.000236 67 CL 6 Y -0.000016 -0.000450 0.001863 -0.005529 -0.000553 68 CL 6 Z -0.000053 0.000189 0.000041 0.002494 0.000071 69 CL 6 X 0.000134 -0.000174 0.000068 -0.001846 0.000780 70 CL 6 Y 0.000134 -0.000174 0.000068 -0.001798 -0.000884 71 CL 6 Z 0.000122 -0.000119 0.000770 0.001472 0.000042 6 7 8 9 10 -0.6190 -0.4455 -0.4342 -0.4342 -0.4319 A A A A A 1 MO 1 S -0.054396 -0.040325 0.000000 0.000004 0.000000 2 MO 1 S 0.082269 0.050389 -0.000001 -0.000005 0.000001 3 MO 1 S 0.022896 0.046405 -0.000000 -0.000006 0.000001 4 MO 1 X 0.000020 -0.000012 -0.057300 -0.057247 0.000026 5 MO 1 Y -0.000020 0.000011 -0.057247 0.057300 -0.000031 6 MO 1 Z -0.285491 0.041016 -0.000000 -0.000012 0.000000 7 MO 1 X 0.000002 0.000007 0.033596 0.033568 -0.000019 8 MO 1 Y -0.000002 -0.000008 0.033568 -0.033596 0.000019 9 MO 1 Z -0.021225 -0.030222 -0.000001 0.000010 0.000002 10 MO 1 X -0.000001 0.000000 0.002907 0.002904 -0.000001 11 MO 1 Y 0.000001 -0.000000 0.002904 -0.002907 0.000002 12 MO 1 Z 0.011908 0.001809 0.000000 -0.000000 -0.000000 13 MO 1 XX -0.069014 0.029438 0.000002 -0.000000 0.000000 14 MO 1 YY -0.069014 0.029438 -0.000003 -0.000000 0.000000 15 MO 1 ZZ 0.123704 -0.025919 0.000000 -0.000002 -0.000000 16 MO 1 XY -0.000000 0.000001 0.000003 -0.000039 -0.066616 17 MO 1 XZ -0.000016 0.000001 -0.021424 -0.021404 0.000014 18 MO 1 YZ 0.000016 -0.000001 -0.021404 0.021424 -0.000016 19 MO 1 XX -0.010393 0.008917 0.000003 -0.000002 -0.000002 20 MO 1 YY -0.010393 0.008917 -0.000001 -0.000002 -0.000002 21 MO 1 ZZ -0.035273 -0.023201 -0.000001 0.000000 0.000001 22 MO 1 XY -0.000000 -0.000002 -0.000000 -0.000025 -0.040368 23 MO 1 XZ 0.000002 0.000000 -0.014225 -0.014213 0.000011 24 MO 1 YZ -0.000002 0.000000 -0.014213 0.014225 -0.000011 25 O 2 S -0.227524 0.005580 -0.000000 -0.000000 0.000000 26 O 2 S 0.501842 -0.014780 -0.000000 0.000002 0.000000 27 O 2 X 0.000004 -0.000000 -0.002094 -0.002092 0.000001 28 O 2 Y -0.000004 0.000000 -0.002092 0.002094 -0.000001 29 O 2 Z -0.056681 -0.000519 -0.000000 -0.000000 0.000000 30 O 2 S 0.566603 -0.001414 0.000001 -0.000002 -0.000002 31 O 2 X 0.000003 -0.000000 -0.000359 -0.000359 0.000000 32 O 2 Y -0.000003 0.000000 -0.000359 0.000359 -0.000000 33 O 2 Z -0.043680 0.003633 -0.000000 -0.000000 0.000000 34 O 2 XX -0.008798 0.000435 -0.000000 0.000000 0.000000 35 O 2 YY -0.008798 0.000435 -0.000000 0.000000 0.000000 36 O 2 ZZ 0.015494 -0.001761 -0.000000 0.000000 0.000000 37 O 2 XY 0.000000 0.000000 0.000000 0.000000 0.000358 38 O 2 XZ -0.000002 0.000000 0.000099 0.000099 -0.000000 39 O 2 YZ 0.000002 -0.000000 0.000099 -0.000099 0.000000 40 CL 3 S 0.005144 0.291514 0.000181 0.421094 0.299052 41 CL 3 S 0.002125 0.196942 0.000123 0.287246 0.205332 42 CL 3 X -0.001220 -0.013830 0.004301 -0.013803 -0.009975 43 CL 3 Y 0.001220 0.013830 0.004312 0.013799 0.009976 44 CL 3 Z -0.000273 0.004952 0.000002 0.004526 0.006081 45 CL 3 X -0.000229 -0.004127 -0.002551 -0.003041 -0.000824 46 CL 3 Y 0.000229 0.004128 -0.002548 0.003043 0.000824 47 CL 3 Z -0.000900 0.001733 0.000001 0.003400 -0.001755 48 CL 4 S 0.005144 0.291462 -0.420964 0.000001 -0.299287 49 CL 4 S 0.002125 0.196908 -0.287156 0.000003 -0.205489 50 CL 4 X 0.001220 0.013827 -0.013794 0.004306 -0.009985 51 CL 4 Y 0.001220 0.013827 -0.013799 -0.004307 -0.009981 52 CL 4 Z -0.000273 0.004953 -0.004525 -0.000001 -0.006085 53 CL 4 X 0.000229 0.004127 -0.003042 -0.002548 -0.000822 54 CL 4 Y 0.000229 0.004128 -0.003040 0.002551 -0.000825 55 CL 4 Z -0.000900 0.001734 -0.003401 0.000003 0.001753 56 CL 5 S 0.005143 0.291407 -0.000212 -0.420855 0.299495 57 CL 5 S 0.002125 0.196870 -0.000147 -0.287080 0.205632 58 CL 5 X 0.001220 0.013824 0.004299 -0.013794 0.009989 59 CL 5 Y -0.001220 -0.013825 0.004313 0.013791 -0.009989 60 CL 5 Z -0.000273 0.004955 -0.000002 -0.004524 0.006088 61 CL 5 X 0.000229 0.004126 -0.002552 -0.003039 0.000825 62 CL 5 Y -0.000229 -0.004126 -0.002547 0.003041 -0.000825 63 CL 5 Z -0.000900 0.001733 -0.000002 -0.003402 -0.001751 64 CL 6 S 0.005144 0.291469 0.420985 -0.000391 -0.299251 65 CL 6 S 0.002125 0.196914 0.287170 -0.000267 -0.205463 66 CL 6 X -0.001220 -0.013827 -0.013795 0.004320 0.009980 67 CL 6 Y -0.001220 -0.013828 -0.013799 -0.004293 0.009984 68 CL 6 Z -0.000273 0.004953 0.004525 -0.000005 -0.006084 69 CL 6 X -0.000229 -0.004129 -0.003042 -0.002547 0.000824 70 CL 6 Y -0.000229 -0.004127 -0.003040 0.002552 0.000821 71 CL 6 Z -0.000900 0.001734 0.003401 -0.000001 0.001754 11 12 13 14 15 -0.1023 -0.0815 -0.0815 -0.0438 -0.0286 A A A A A 1 MO 1 S 0.100192 0.000000 -0.000003 0.205931 0.000001 2 MO 1 S -0.048810 0.000000 0.000001 -0.098456 -0.000001 3 MO 1 S 0.104870 0.000000 -0.000001 0.032933 -0.000000 4 MO 1 X -0.000012 -0.044475 0.044330 0.000009 0.000010 5 MO 1 Y 0.000012 -0.044330 -0.044475 -0.000008 -0.000011 6 MO 1 Z 0.156726 -0.000000 0.000009 -0.028832 -0.000000 7 MO 1 X -0.000005 0.033853 -0.033742 -0.000009 -0.000008 8 MO 1 Y 0.000005 0.033742 0.033852 0.000010 0.000009 9 MO 1 Z 0.067660 0.000000 -0.000007 0.059032 -0.000000 10 MO 1 X -0.000002 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0.000000 -0.000000 17 MO 1 XZ -0.000005 0.000006 -0.054413 0.055758 0.000013 18 MO 1 YZ 0.000005 -0.000006 0.055759 0.054413 -0.000013 19 MO 1 XX -0.164754 0.000000 -0.000046 0.000068 -1.526735 20 MO 1 YY -0.164754 -0.000000 -0.000047 -0.000068 -1.526735 21 MO 1 ZZ -1.099739 0.000000 0.000071 -0.000001 1.317745 22 MO 1 XY -0.000000 1.575097 0.000138 -0.000003 -0.000000 23 MO 1 XZ 0.000074 -0.000120 0.541400 -0.554785 -0.000191 24 MO 1 YZ -0.000074 0.000119 -0.554784 -0.541401 0.000191 25 O 2 S -0.524878 -0.000000 -0.000000 -0.000000 0.042862 26 O 2 S -0.120124 -0.000000 -0.000005 -0.000000 0.204970 27 O 2 X -0.000008 0.000002 -0.051667 0.052944 -0.000006 28 O 2 Y 0.000008 -0.000002 0.052944 0.051667 0.000006 29 O 2 Z 0.119248 -0.000000 -0.000009 0.000000 0.077075 30 O 2 S 5.130740 0.000001 0.000035 0.000000 -1.572603 31 O 2 X 0.000033 -0.000006 0.147324 -0.150966 0.000005 32 O 2 Y -0.000033 0.000006 -0.150966 -0.147324 -0.000005 33 O 2 Z -0.465226 0.000000 0.000020 -0.000000 -0.060862 34 O 2 XX -1.768479 -0.000000 0.000001 -0.000002 0.093236 35 O 2 YY -1.768479 -0.000000 0.000002 0.000002 0.093236 36 O 2 ZZ -1.665495 -0.000000 -0.000004 -0.000000 0.137499 37 O 2 XY 0.000000 -0.131956 -0.000007 0.000000 0.000000 38 O 2 XZ -0.000008 0.000011 -0.017094 0.017516 -0.000003 39 O 2 YZ 0.000008 -0.000011 0.017516 0.017093 0.000003 40 CL 3 S -0.020019 -1.071508 -1.626089 0.019855 -1.213779 41 CL 3 S -0.057233 1.725306 2.777517 -0.033914 2.422448 42 CL 3 X 0.006605 0.109889 0.174345 0.039604 0.115555 43 CL 3 Y -0.006605 -0.109888 -0.173326 0.043849 -0.115555 44 CL 3 Z -0.039646 -0.073610 -0.053273 0.000651 -0.050765 45 CL 3 X 0.023291 -0.435065 -0.676017 -0.212030 -0.633223 46 CL 3 Y -0.023291 0.435065 0.670639 -0.228473 0.633223 47 CL 3 Z 0.092039 0.304170 0.183820 -0.002245 0.281106 48 CL 4 S -0.020018 1.071560 -0.019776 -1.626088 -1.213721 49 CL 4 S -0.057230 -1.725377 0.033778 2.777506 2.422316 50 CL 4 X -0.006599 0.109885 -0.043842 -0.173318 -0.115545 51 CL 4 Y -0.006605 0.109891 0.039613 -0.174344 -0.115548 52 CL 4 Z -0.039647 0.073627 -0.000652 -0.053295 -0.050779 53 CL 4 X -0.023304 -0.435046 0.228438 0.670610 0.633164 54 CL 4 Y -0.023290 -0.435073 -0.212063 0.676014 0.633181 55 CL 4 Z 0.092036 -0.304230 0.002256 0.183906 0.281181 56 CL 5 S -0.020018 -1.071617 1.626082 -0.019855 -1.213661 57 CL 5 S -0.057227 1.725454 -2.777485 0.033914 2.422180 58 CL 5 X -0.006599 -0.109888 0.174335 0.039606 -0.115538 59 CL 5 Y 0.006599 0.109888 -0.173317 0.043851 0.115538 60 CL 5 Z -0.039648 -0.073644 0.053316 -0.000651 -0.050793 61 CL 5 X -0.023303 0.435055 -0.675983 -0.212028 0.633121 62 CL 5 Y 0.023303 -0.435055 0.670604 -0.228470 -0.633121 63 CL 5 Z 0.092033 0.304291 -0.183991 0.002246 0.281255 64 CL 6 S -0.020019 1.071561 0.019935 1.626084 -1.213723 65 CL 6 S -0.057230 -1.725379 -0.034050 -2.777499 2.422317 66 CL 6 X 0.006605 -0.109891 -0.043858 -0.173325 0.115549 67 CL 6 Y 0.006599 -0.109885 0.039597 -0.174336 0.115545 68 CL 6 Z -0.039647 0.073627 0.000649 0.053295 -0.050779 69 CL 6 X 0.023290 0.435073 0.228506 0.670634 -0.633181 70 CL 6 Y 0.023304 0.435047 -0.211996 0.675987 -0.633164 71 CL 6 Z 0.092036 -0.304230 -0.002235 -0.183905 0.281181 71 20.6519 A 1 MO 1 S 14.799322 2 MO 1 S 9.271130 3 MO 1 S 0.632763 4 MO 1 X -0.000018 5 MO 1 Y 0.000018 6 MO 1 Z 0.238563 7 MO 1 X -0.000094 8 MO 1 Y 0.000094 9 MO 1 Z 1.382242 10 MO 1 X 0.000016 11 MO 1 Y -0.000016 12 MO 1 Z -0.234894 13 MO 1 XX -3.442608 14 MO 1 YY -3.442608 15 MO 1 ZZ -3.418707 16 MO 1 XY -0.000000 17 MO 1 XZ -0.000002 18 MO 1 YZ 0.000002 19 MO 1 XX -2.032101 20 MO 1 YY -2.032101 21 MO 1 ZZ -0.487886 22 MO 1 XY 0.000000 23 MO 1 XZ -0.000123 24 MO 1 YZ 0.000123 25 O 2 S 0.098405 26 O 2 S 0.301746 27 O 2 X 0.000004 28 O 2 Y -0.000004 29 O 2 Z -0.053575 30 O 2 S -2.182207 31 O 2 X -0.000036 32 O 2 Y 0.000036 33 O 2 Z 0.472272 34 O 2 XX 0.274605 35 O 2 YY 0.274605 36 O 2 ZZ 0.390055 37 O 2 XY -0.000000 38 O 2 XZ -0.000009 39 O 2 YZ 0.000009 40 CL 3 S -0.213197 41 CL 3 S 0.733730 42 CL 3 X 0.031287 43 CL 3 Y -0.031287 44 CL 3 Z 0.000774 45 CL 3 X -0.172941 46 CL 3 Y 0.172941 47 CL 3 Z 0.037080 48 CL 4 S -0.213199 49 CL 4 S 0.733729 50 CL 4 X -0.031287 51 CL 4 Y -0.031287 52 CL 4 Z 0.000771 53 CL 4 X 0.172941 54 CL 4 Y 0.172947 55 CL 4 Z 0.037104 56 CL 5 S -0.213202 57 CL 5 S 0.733729 58 CL 5 X -0.031287 59 CL 5 Y 0.031287 60 CL 5 Z 0.000767 61 CL 5 X 0.172948 62 CL 5 Y -0.172948 63 CL 5 Z 0.037128 64 CL 6 S -0.213200 65 CL 6 S 0.733731 66 CL 6 X 0.031288 67 CL 6 Y 0.031287 68 CL 6 Z 0.000771 69 CL 6 X -0.172948 70 CL 6 Y -0.172942 71 CL 6 Z 0.037104 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 20.91 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.8 SECONDS, CPU UTILIZATION IS 94.70% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -720.5536250848 TWO ELECTRON ENERGY = 324.8398490115 NUCLEAR REPULSION ENERGY = 193.0846777663 ------------------ TOTAL ENERGY = -202.6290983070 ELECTRON-ELECTRON POTENTIAL ENERGY = 324.8398490115 NUCLEUS-ELECTRON POTENTIAL ENERGY = -840.3057212843 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 193.0846777663 ------------------ TOTAL POTENTIAL ENERGY = -322.3811945065 TOTAL KINETIC ENERGY = 119.7520961995 VIRIAL RATIO (V/T) = 2.6920714103 MEMORY ASSIGNEMENT I10, I20, I21, I30, I31, I40, I41, I60 = **************************************************************** LAST = ******** --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MEMORY ASSIGNMENT I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = ******************************************************************************** LAST = ******** ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000585 1.993312 1.924087 1.992356 1.992356 2 2.000586 0.007145 0.075369 0.002481 0.002481 3 -0.000000 -0.000114 0.000136 0.000081 0.002501 4 -0.000000 -0.000114 0.000136 0.002501 0.000081 5 -0.000000 -0.000114 0.000136 0.000081 0.002501 6 -0.000000 -0.000114 0.000136 0.002501 0.000081 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.148595 0.106843 0.078754 0.078754 0.079987 2 1.850583 0.000459 0.000028 0.000028 -0.000005 3 0.000206 0.473337 -0.000247 0.961397 0.479300 4 0.000206 0.473171 0.960810 -0.000247 0.480055 5 0.000206 0.472995 -0.000247 0.960315 0.480727 6 0.000206 0.473196 0.960902 -0.000246 0.479936 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.595468 0.568068 0.568068 0.270254 0.470938 2 1.359603 1.314567 1.314568 0.043763 0.000212 3 0.011233 0.001774 0.056916 0.421535 0.382298 4 0.011232 0.056908 0.001774 0.421497 0.382202 5 0.011231 0.001773 0.056901 0.421446 0.382138 6 0.011232 0.056909 0.001774 0.421505 0.382212 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.438847 0.177298 0.177299 0.158115 0.023822 2 0.000136 0.121042 0.121041 0.078070 0.084121 3 0.390343 0.155205 0.695458 0.441035 0.029263 4 0.390250 0.695576 0.155268 0.440951 0.916761 5 0.390163 0.155319 0.695672 0.440866 0.029264 6 0.390261 0.695560 0.155261 0.440964 0.916771 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.023822 0.007172 0.060211 0.060210 0.000000 2 0.084120 0.000015 0.025213 0.025213 0.000000 3 0.916777 0.498127 0.178670 0.778579 0.499964 4 0.029265 0.498208 0.778567 0.178716 0.500006 5 0.916752 0.498287 0.178760 0.778577 0.500038 6 0.029265 0.498191 0.778578 0.178706 0.499991 26 2.000000 1 1.594766 2 0.000973 3 0.101069 4 0.101066 5 0.101062 6 0.101065 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 MO 1 S 2.321125 2 MO 1 S 0.029038 0.043614 3 MO 1 S 0.014272 -0.001076 0.034933 4 MO 1 X -0.000000 0.000000 -0.000000 2.063289 5 MO 1 Y -0.000000 0.000000 0.000000 -0.000000 2.063289 6 MO 1 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 MO 1 X -0.000000 -0.000000 0.000000 -0.015948 0.000000 8 MO 1 Y -0.000000 -0.000000 0.000000 -0.000000 -0.015948 9 MO 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000 10 MO 1 X 0.000000 0.000000 0.000000 0.002233 -0.000000 11 MO 1 Y 0.000000 0.000000 -0.000000 0.000000 0.002233 12 MO 1 Z -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 MO 1 XX -0.046133 0.001132 0.012633 -0.000000 0.000000 14 MO 1 YY -0.046132 0.001132 0.012633 0.000000 0.000000 15 MO 1 ZZ -0.076794 -0.020895 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-0.000000 -0.008607 33 O 2 Z -0.032521 -0.005246 -0.014780 -0.000000 -0.000000 34 O 2 XX -0.000036 -0.000170 0.000003 -0.000000 0.000000 35 O 2 YY -0.000036 -0.000170 0.000003 0.000000 -0.000000 36 O 2 ZZ -0.000856 0.000160 -0.001716 0.000000 0.000000 37 O 2 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000 38 O 2 XZ -0.000000 -0.000000 -0.000000 0.000030 0.000000 39 O 2 YZ -0.000000 -0.000000 -0.000000 0.000000 0.000030 40 CL 3 S -0.000015 0.001045 0.005277 -0.000272 -0.000272 41 CL 3 S 0.000161 0.000681 0.007254 -0.000551 -0.000551 42 CL 3 X -0.000200 0.000967 -0.000086 -0.000238 -0.000454 43 CL 3 Y -0.000200 0.000967 -0.000086 -0.000454 -0.000238 44 CL 3 Z -0.000044 0.000191 -0.000363 -0.000075 -0.000075 45 CL 3 X -0.004527 0.001702 -0.000163 -0.002331 -0.004657 46 CL 3 Y -0.004527 0.001702 -0.000163 -0.004657 -0.002331 47 CL 3 Z -0.001110 0.000372 -0.001596 -0.000799 -0.000799 48 CL 4 S -0.000015 0.001045 0.005276 -0.000272 -0.000272 49 CL 4 S 0.000161 0.000681 0.007254 -0.000551 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-0.000453 67 CL 6 Y -0.000200 0.000967 -0.000086 -0.000453 -0.000238 68 CL 6 Z -0.000044 0.000191 -0.000363 -0.000075 -0.000075 69 CL 6 X -0.004527 0.001702 -0.000163 -0.002331 -0.004657 70 CL 6 Y -0.004527 0.001702 -0.000162 -0.004657 -0.002330 71 CL 6 Z -0.001110 0.000373 -0.001596 -0.000799 -0.000800 6 7 8 9 10 6 MO 1 Z 2.117159 7 MO 1 X 0.000000 0.071218 8 MO 1 Y 0.000000 0.000000 0.071218 9 MO 1 Z 0.004914 0.000000 0.000000 0.024725 10 MO 1 X 0.000000 -0.016190 -0.000000 -0.000000 0.038496 11 MO 1 Y -0.000000 -0.000000 -0.016191 0.000000 -0.000000 12 MO 1 Z -0.001159 -0.000000 0.000000 0.007280 0.000000 13 MO 1 XX -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 MO 1 YY -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 MO 1 ZZ 0.000000 0.000000 0.000000 -0.000000 0.000000 16 MO 1 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 MO 1 XZ -0.000000 0.000000 0.000000 0.000000 0.000000 18 MO 1 YZ -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 MO 1 XX -0.000000 0.000000 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0.000000 0.352885 0.000000 0.000000 71 71 CL 6 Z 0.623181 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 MO 1 S 2.10299 0.76725 2 MO 1 S 0.10148 0.69363 3 MO 1 S 0.05391 0.15685 4 MO 1 X 2.00199 1.97584 5 MO 1 Y 2.00199 1.97584 6 MO 1 Z 2.00533 1.90412 7 MO 1 X 0.21429 0.32587 8 MO 1 Y 0.21429 0.32587 9 MO 1 Z 0.08845 0.23273 10 MO 1 X 0.06933 0.14133 11 MO 1 Y 0.06933 0.14133 12 MO 1 Z 0.07799 0.11203 13 MO 1 XX 0.94626 1.14701 14 MO 1 YY 0.94626 1.14701 15 MO 1 ZZ 0.46900 0.63194 16 MO 1 XY 0.40634 0.36646 17 MO 1 XZ 0.45144 0.40451 18 MO 1 YZ 0.45144 0.40451 19 MO 1 XX 0.22375 0.37654 20 MO 1 YY 0.22375 0.37654 21 MO 1 ZZ -0.00947 0.16030 22 MO 1 XY 0.15175 0.41268 23 MO 1 XZ 0.16347 0.30273 24 MO 1 YZ 0.16347 0.30273 25 O 2 S 1.99269 1.97719 26 O 2 S 0.93796 0.75932 27 O 2 X 0.91564 0.87446 28 O 2 Y 0.91564 0.87446 29 O 2 Z 0.96083 0.93897 30 O 2 S 1.05050 0.48927 31 O 2 X 0.62525 0.63615 32 O 2 Y 0.62525 0.63615 33 O 2 Z 0.47187 0.59422 34 O 2 XX -0.01090 0.17634 35 O 2 YY -0.01090 0.17634 36 O 2 ZZ 0.02463 0.21583 37 O 2 XY 0.00022 0.00033 38 O 2 XZ 0.00656 0.00992 39 O 2 YZ 0.00656 0.00992 40 CL 3 S 1.15813 1.01953 41 CL 3 S 0.77442 0.73545 42 CL 3 X 0.84917 0.85610 43 CL 3 Y 0.84917 0.85610 44 CL 3 Z 0.86046 0.87070 45 CL 3 X 0.98099 0.94693 46 CL 3 Y 0.98099 0.94693 47 CL 3 Z 1.02151 0.97964 48 CL 4 S 1.15813 1.01953 49 CL 4 S 0.77442 0.73545 50 CL 4 X 0.84917 0.85610 51 CL 4 Y 0.84917 0.85610 52 CL 4 Z 0.86046 0.87070 53 CL 4 X 0.98099 0.94694 54 CL 4 Y 0.98099 0.94693 55 CL 4 Z 1.02151 0.97964 56 CL 5 S 1.15813 1.01953 57 CL 5 S 0.77442 0.73545 58 CL 5 X 0.84917 0.85610 59 CL 5 Y 0.84917 0.85610 60 CL 5 Z 0.86045 0.87069 61 CL 5 X 0.98100 0.94694 62 CL 5 Y 0.98100 0.94694 63 CL 5 Z 1.02151 0.97964 64 CL 6 S 1.15813 1.01953 65 CL 6 S 0.77442 0.73545 66 CL 6 X 0.84917 0.85609 67 CL 6 Y 0.84918 0.85610 68 CL 6 Z 0.86046 0.87070 69 CL 6 X 0.98099 0.94693 70 CL 6 Y 0.98099 0.94694 71 CL 6 Z 1.02151 0.97964 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 12.3549121 2 0.3106648 8.2009872 3 0.2308049 0.0000397 7.2739091 4 0.2308093 0.0000397 -0.0148705 7.2739069 5 0.2308117 0.0000397 -0.0001724 -0.0148695 7.2739079 6 0.2308129 0.0000398 -0.0148706 -0.0001725 -0.0148696 6 6 7.2739019 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. LOW.POP. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 MO 13.588816 14.785636 1 MO 13.588816 0.411184 14.785636 -0.785636 2 O 8.511811 8.368842 2 O 8.511811 -0.511811 8.368842 -0.368842 3 CL 7.474840 7.211373 3 CL 7.474840 -0.474840 7.211373 -0.211373 4 CL 7.474844 7.211380 4 CL 7.474844 -0.474844 7.211380 -0.211380 5 CL 7.474848 7.211389 5 CL 7.474848 -0.474848 7.211389 -0.211389 6 CL 7.474842 7.211380 6 CL 7.474842 -0.474842 7.211380 -0.211380 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.690 2.040 1 3 2.523 0.825 1 4 2.523 0.825 1 5 2.523 0.824 1 6 2.523 0.825 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 MO 5.338 5.338 -0.000 2 O 2.180 2.180 0.000 3 CL 0.881 0.881 0.000 4 CL 0.881 0.881 -0.000 5 CL 0.881 0.881 0.000 6 CL 0.881 0.881 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000644 -0.000644 -0.442327 -2.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000013 0.000004 1.364628 1.364628 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.8 SECONDS, CPU UTILIZATION IS 94.66% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Nov 29 20:17:55 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 21.309 + 0.328 = 21.637 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 86055 Nov 29 20:17 /home/kml/MoOCl4-sp.dat -rw-r--r-- 1 kml kml 6569 Nov 29 20:17 /home/kml/MoOCl4-sp.F05 -rw-r--r-- 1 kml kml 34563072 Nov 29 20:17 /home/kml/MoOCl4-sp.F08 -rw-r--r-- 1 kml kml 1276080 Nov 29 20:17 /home/kml/MoOCl4-sp.F10 -rw-r--r-- 1 kml kml 6569 Nov 29 20:17 /home/kml/MoOCl4-sp.inp -rw-r--r-- 1 kml kml 337754 Nov 29 20:17 /home/kml/MoOCl4-sp.out Thu Nov 29 20:17:58 CET 2012 0.0u 0.0s 0:25.90 0.1% 0+0k 0+32io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/metadata.txt0000664000175000017500000000077112106006164021065 0ustar noelnoel00000000000000GAMESS VERSION = 22 FEB 2006 (R2) Debian Sarge Pentium 4 Original input file taken from ../basicPCGAMESS/dvb_gopt_a.in After GeoOpt of this, the final coordinates were used as the input for a single point energy calculations (unrestricted, no sym) and an IR calculation. For the Raman calculation, the $GRAD and $HESS sections were cut from the PUNCH file of the IR calc and pasted into the Raman calc input file. To get aonames right, I did a calculation on a C atom with a big basis set, aug-cc-pCVQZ. cclib-1.1/data/GAMESS/basicGAMESS-US/water_ccsd.inp0000664000175000017500000000031012106006164021357 0ustar noelnoel00000000000000 $contrl scftyp=rhf cctyp=ccsd runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_ir.inp0000664000175000017500000000263012106006164020515 0ustar noelnoel00000000000000 $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DFT DFTTYP=B3LYP $END $DATA divinylbenzene cnh 2 C 6.0 -1.4152533224 0.2302217854 0.0000000000 C 6.0 1.4152533224 -0.2302217854 0.0000000000 C 6.0 -0.4951331558 1.3144608674 0.0000000000 C 6.0 0.4951331558 -1.3144608674 0.0000000000 C 6.0 0.8894090436 1.0909493743 0.0000000000 C 6.0 -0.8894090436 -1.0909493743 0.0000000000 H 1.0 -0.8795511985 2.3437343748 0.0000000000 H 1.0 0.8795511985 -2.3437343748 0.0000000000 H 1.0 1.5779041557 1.9450061275 0.0000000000 H 1.0 -1.5779041557 -1.9450061275 0.0000000000 C 6.0 2.8845844962 -0.5210893778 0.0000000000 C 6.0 -2.8845844962 0.5210893778 0.0000000000 H 1.0 3.1403356810 -1.5919605685 0.0000000000 H 1.0 -3.1403356810 1.5919605685 0.0000000000 C 6.0 3.8800428103 0.3822535424 0.0000000000 C 6.0 -3.8800428103 -0.3822535424 0.0000000000 H 1.0 3.6946765858 1.4624389570 0.0000000000 H 1.0 -3.6946765858 -1.4624389570 0.0000000000 H 1.0 4.9316453546 0.0711049543 0.0000000000 H 1.0 -4.9316453546 -0.0711049543 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_gopt_a.inp0000664000175000017500000000262012106006164021353 0ustar noelnoel00000000000000 $CONTRL COORD=PRINAXIS UNITS=ANGS RUNTYP=OPTIMIZE SCFTYP=RHF DFTTYP=B3LYP $END $STATPT OPTTOL=1.0E-4 NSTEP=40 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DATA divinylbenzene cnh 2 C 6 -0.29126593 -1.36424454 0.00000000 C 6 -1.32704602 -0.42995272 0.00000000 C 6 -1.03575481 0.93441021 0.00000000 C 6 0.29126593 1.36424454 0.00000000 C 6 1.32704602 0.42995272 0.00000000 C 6 1.03575481 -0.93441021 0.00000000 H 1 -2.37312674 -0.76885967 0.00000000 H 1 -1.85222338 1.67097105 0.00000000 H 1 2.37312674 0.76885967 0.00000000 H 1 1.85222338 -1.67097105 0.00000000 C 6 0.61280896 2.87030233 0.00000000 H 1 1.63138838 3.19801551 0.00000000 C 6 -0.61280896 -2.87030233 0.00000000 H 1 -1.63138838 -3.19801551 0.00000000 C 6 -0.38987895 3.78199526 0.00000000 H 1 -1.41038749 3.46033966 0.00000000 H 1 -0.16025589 4.82706619 0.00000000 C 6 0.38987895 -3.78199526 0.00000000 H 1 1.41038749 -3.46033966 0.00000000 H 1 0.16025589 -4.82706619 0.00000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/water_cis_dets.out0000664000175000017500000021521412106006164022274 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host slim under operating system Linux at Tue Aug 7 01:37:51 EDT 2007 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem Size Used Avail Use% Mounted on /dev/hda5 20G 16G 3.7G 81% /home cp water_cis_dets.inp /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F05 unset echo setenv ERICFMT /home/langner/apps/gamess/gamess-2005.06.27.r3/ericfmt.dat setenv MCPPATH /home/langner/apps/gamess/gamess-2005.06.27.r3/mcpdata setenv EXTBAS /dev/null setenv IRCDATA /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.irc setenv INPUT /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F05 setenv PUNCH /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.dat setenv AOINTS /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F08 setenv MOINTS /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F09 setenv DICTNRY /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F10 setenv DRTFILE /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F11 setenv CIVECTR /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F12 setenv CASINTS /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F13 setenv CIINTS /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F14 setenv WORK15 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F15 setenv WORK16 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F16 setenv CSFSAVE /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F17 setenv FOCKDER /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F18 setenv WORK19 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F19 setenv DASORT /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F20 setenv DFTINTS /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F21 setenv DFTGRID /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F22 setenv JKFILE /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F23 setenv ORDINT /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F24 setenv EFPIND /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F25 setenv PCMDATA /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F26 setenv PCMINTS /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F27 setenv SVPWRK1 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F26 setenv SVPWRK2 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F27 setenv MLTPL /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F28 setenv MLTPLT /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F29 setenv DAFL30 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F30 setenv SOINTX /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F31 setenv SOINTY /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F32 setenv SOINTZ /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F33 setenv SORESC /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F34 setenv SIMEN /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.simen setenv SIMCOR /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.simcor setenv GCILIST /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F37 setenv HESSIAN /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F38 setenv SOCCDAT /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F40 setenv AABB41 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F41 setenv BBAA42 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F42 setenv BBBB43 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F43 setenv MCQD50 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F50 setenv MCQD51 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F51 setenv MCQD52 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F52 setenv MCQD53 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F53 setenv MCQD54 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F54 setenv MCQD55 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F55 setenv MCQD56 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F56 setenv MCQD57 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F57 setenv MCQD58 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F58 setenv MCQD59 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F59 setenv MCQD60 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F60 setenv MCQD61 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F61 setenv MCQD62 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F62 setenv MCQD63 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F63 setenv MCQD64 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F64 setenv NMRINT1 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F61 setenv NMRINT2 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F62 setenv NMRINT3 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F63 setenv NMRINT4 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F64 setenv NMRINT5 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F65 setenv NMRINT6 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F66 setenv DCPHFH2 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F67 setenv DCPHF21 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F68 setenv GVVPT /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F69 unset echo Hostlist information: nodes=1 cpus=1 hostlist=slim GAMESS and DDI executables found. Commencing calculation. /home/langner/apps/gamess/gamess-2005.06.27.r3/ddi/ddikick.slim.x /home/langner/apps/gamess/gamess-2005.06.27.r3/gamess.00.slim.x water_cis_dets -ddi 1 1 slim -scr /home/langner/tmp/gms-water_cis_dets Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/langner/apps/gamess/gamess-2005.06.27.r3/gamess.00.slim.x water_cis_dets ****************************************************** * GAMESS VERSION = 27 JUN 2005 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Tue Aug 7 01:37:54 2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf cityp=cis runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $cis hamtyp=dets nstate=10 istate=1 cisprp=.t. $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 H 3 S 7 3.4252509 0.154328967295 3 S 8 0.6239137 0.535328142282 3 S 9 0.1688554 0.444634542185 H 4 S 10 3.4252509 0.154328967295 4 S 11 0.6239137 0.535328142282 4 S 12 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------ CI-SINGLES CONTROL INFORMATION ------------------------------ NACORE = 1 NBCORE = 1 NSTATE = 10 ISTATE = 1 HAMTYP = DETS SAP MULT = 1 DIAGZN = DAVID MXVEC = 80 NDAVIT = 50 DAVCVG = 1.00E-05 CISPRP = T NGSVEC = 20 MNMEDG = F MNMEOP = F CHFSLV = CONJG RDCISV = F DGAPRX = T NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 7.03% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR RHF STEP= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.7981539269 -74.7981539269 0.585814622 0.000000000 2 1 0 -74.9499878493 -0.1518339224 0.180197673 0.000000000 3 2 0 -74.9626905270 -0.0127026777 0.060203035 0.000000000 4 3 0 -74.9640834596 -0.0013929326 0.020782027 0.000000000 5 4 0 -74.9642853920 -0.0002019324 0.007719362 0.000000000 6 0 0 -74.9643205282 -0.0000351362 0.005106732 0.000000000 7 1 0 -74.9643287842 -0.0000082560 0.000126896 0.000000000 8 2 0 -74.9643287911 -0.0000000069 0.000045747 0.000000000 9 3 0 -74.9643287923 -0.0000000011 0.000017697 0.000000000 10 4 0 -74.9643287925 -0.0000000002 0.000007301 0.000000000 11 5 0 -74.9643287925 0.0000000000 0.000003237 0.000000000 12 6 0 -74.9643287925 0.0000000000 0.000001437 0.000000000 13 7 0 -74.9643287925 0.0000000000 0.000000639 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.9643287925 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521395 0.000000 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774267 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289064 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289064 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732626 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808916 7 H 3 S -0.775801 0.808916 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 7.81% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401708405 TWO ELECTRON ENERGY = 37.9888351394 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287925 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888351394 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570310799 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811890320 TOTAL KINETIC ENERGY = 74.5168602395 VIRIAL RATIO (V/T) = 2.0060049303 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69744 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244434 2 0.2573856 0.6146366 3 0.2573856 -0.0416294 0.6146366 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673510 0.000000 1.673510 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 8.59% MXVEC CANNOT BE BIGGER THAN THE NUMBER OF CIS CONFIGS SETTING MXVEC = NCFG --------------------------------------------------- ATOMIC ORBITAL BASIS CI-SINGLES ENERGY + PROPERTIES PROGRAM WRITTEN BY SIMON P. WEBB --------------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 7 # BASIS FUNCTIONS = 7 NUMBER OF CIS DETERMINANTS IS 16 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES -CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 196 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 3136 WORDS MEMORY AVAILABLE = 968315 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED UNIT VECTOR GUESS AT CIS COEFICIENTS ... USING IN MEMORY DIAGONALIZTION TO FIND CIS EIGENVALUES AND EIGENVECTORS ... STATE 1 ENERGY= -74.5903204612 STATE 2 ENERGY= -74.5150077880 STATE 3 ENERGY= -74.5132556738 STATE 4 ENERGY= -74.4901150383 STATE 5 ENERGY= -74.4450051378 STATE 6 ENERGY= -74.4407758359 STATE 7 ENERGY= -74.3813542595 STATE 8 ENERGY= -74.3378201364 STATE 9 ENERGY= -74.2969138850 STATE 10 ENERGY= -74.2593564521 -------------------------------------------------------- RESULTS FROM DETERMINANT BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN 0.050000 RHF REFERENCE ENERGY = -74.9643287925 EXCITED STATE 1 ENERGY= -74.5903204612 S = 1.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 5 6 0.70710678 BETA 5 6 -0.70710678 ----------------------------------------------------- EXCITED STATE 2 ENERGY= -74.5150077880 S = 0.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 5 6 0.70710678 BETA 5 6 0.70710678 ----------------------------------------------------- EXCITED STATE 3 ENERGY= -74.5132556738 S = 1.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 2 6 -0.07179490 ALPHA 3 7 -0.16333506 ALPHA 4 6 -0.68422741 BETA 2 6 0.07179490 BETA 3 7 0.16333506 BETA 4 6 0.68422741 ----------------------------------------------------- EXCITED STATE 4 ENERGY= -74.4901150383 S = 1.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 5 7 0.70710678 BETA 5 7 -0.70710678 ----------------------------------------------------- EXCITED STATE 5 ENERGY= -74.4450051378 S = 1.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 3 6 -0.37899667 ALPHA 4 7 -0.59602876 BETA 3 6 0.37899667 BETA 4 7 0.59602876 ----------------------------------------------------- EXCITED STATE 6 ENERGY= -74.4407758359 S = 0.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 5 7 -0.70710678 BETA 5 7 -0.70710678 ----------------------------------------------------- EXCITED STATE 7 ENERGY= -74.3813542595 S = 0.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 3 7 -0.17519635 ALPHA 4 6 0.68368723 BETA 3 7 -0.17519635 BETA 4 6 0.68368723 ----------------------------------------------------- EXCITED STATE 8 ENERGY= -74.3378201364 S = 1.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 2 7 -0.08862261 ALPHA 3 6 -0.58973243 ALPHA 4 7 0.37994960 BETA 2 7 0.08862261 BETA 3 6 0.58973243 BETA 4 7 -0.37994960 ----------------------------------------------------- EXCITED STATE 9 ENERGY= -74.2969138850 S = 0.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 3 6 0.31163855 ALPHA 4 7 -0.63471970 BETA 3 6 0.31163855 BETA 4 7 -0.63471970 ----------------------------------------------------- EXCITED STATE 10 ENERGY= -74.2593564521 S = 1.0 SPACE SYM = A ----------------------------------------------------- SINGLE EXCITATION COEFFICENT FROM SPIN ORB TO SPIN ORB ----------------------------------------------------- ALPHA 2 6 0.10939888 ALPHA 3 7 0.67682119 ALPHA 4 6 -0.17304614 BETA 2 6 -0.10939888 BETA 3 7 -0.67682119 BETA 4 6 0.17304614 ----------------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 3A 0.3740083314 10.1773 234.6938 82085.34 121.82 1A 0.4493210046 12.2266 281.9532 98614.56 101.40 3A 0.4510731187 12.2743 283.0527 98999.11 101.01 3A 0.4742137543 12.9040 297.5737 104077.89 96.08 3A 0.5193236547 14.1315 325.8806 113978.37 87.74 1A 0.5235529566 14.2466 328.5345 114906.59 87.03 1A 0.5829745330 15.8635 365.8221 127948.12 78.16 3A 0.6265086562 17.0482 393.1402 137502.76 72.73 1A 0.6674149075 18.1613 418.8092 146480.64 68.27 3A 0.7049723405 19.1833 442.3769 154723.54 64.63 -CIS- ENERGY TOOK 0.000 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= 0.000000 1.673510 0.000000 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 3 STATE ENERGIES = -74.9643287925 -74.5903204612 TRANSITION ENERGY = 2.4609E+15 [1/SEC] = 82085.34 [1/CM] = 10.18 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.105812 0.105812 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.268948 0.268948 DEBYE OSCILLATOR STRENGTH = 0.002792 EINSTEIN COEFFICIENTS: A= 1.2547E+07 1/SEC; B= 4.5438E+06 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.5150077880 TRANSITION ENERGY = 2.9564E+15 [1/SEC] = 98614.56 [1/CM] = 12.23 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.074820 0.074820 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.190175 0.190175 DEBYE OSCILLATOR STRENGTH = 0.001677 EINSTEIN COEFFICIENTS: A= 1.0878E+07 1/SEC; B= 2.2719E+06 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 STATE MULTIPLICITIES = 1 3 STATE ENERGIES = -74.9643287925 -74.5132556738 TRANSITION ENERGY = 2.9679E+15 [1/SEC] = 98999.11 [1/CM] = 12.27 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.630974 0.000000 0.630974 E*BOHR TRANSITION DIPOLE = 0.000000 1.603789 0.000000 1.603789 DEBYE OSCILLATOR STRENGTH = 0.119723 EINSTEIN COEFFICIENTS: A= 7.8269E+08 1/SEC; B= 1.6158E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4 STATE MULTIPLICITIES = 1 3 STATE ENERGIES = -74.9643287925 -74.4901150383 TRANSITION ENERGY = 3.1202E+15 [1/SEC] = 104077.89 [1/CM] = 12.90 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 4.7795E-22 1/SEC; B= 8.4917E-23 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5 STATE MULTIPLICITIES = 1 3 STATE ENERGIES = -74.9643287925 -74.4450051378 TRANSITION ENERGY = 3.4170E+15 [1/SEC] = 113978.37 [1/CM] = 14.13 [EV] X Y Z NORM TRANSITION DIPOLE = 1.050243 0.000000 0.000000 1.050243 E*BOHR TRANSITION DIPOLE = 2.669471 0.000000 0.000000 2.669471 DEBYE OSCILLATOR STRENGTH = 0.381879 EINSTEIN COEFFICIENTS: A= 3.3092E+09 1/SEC; B= 4.4765E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 6 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.4407758359 TRANSITION ENERGY = 3.4448E+15 [1/SEC] = 114906.59 [1/CM] = 14.25 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 3.6168E-21 1/SEC; B= 4.7750E-22 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 7 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.3813542595 TRANSITION ENERGY = 3.8358E+15 [1/SEC] = 127948.12 [1/CM] = 15.86 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.307549 0.000000 0.307549 E*BOHR TRANSITION DIPOLE = 0.000000 -0.781716 0.000000 0.781716 DEBYE OSCILLATOR STRENGTH = 0.036761 EINSTEIN COEFFICIENTS: A= 4.0142E+08 1/SEC; B= 3.8387E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 8 STATE MULTIPLICITIES = 1 3 STATE ENERGIES = -74.9643287925 -74.3378201364 TRANSITION ENERGY = 4.1222E+15 [1/SEC] = 137502.76 [1/CM] = 17.05 [EV] X Y Z NORM TRANSITION DIPOLE = 0.367149 0.000000 0.000000 0.367149 E*BOHR TRANSITION DIPOLE = 0.933207 0.000000 0.000000 0.933207 DEBYE OSCILLATOR STRENGTH = 0.056302 EINSTEIN COEFFICIENTS: A= 7.1006E+08 1/SEC; B= 5.4707E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 9 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.2969138850 TRANSITION ENERGY = 4.3914E+15 [1/SEC] = 146480.64 [1/CM] = 18.16 [EV] X Y Z NORM TRANSITION DIPOLE = 0.238116 0.000000 0.000000 0.238116 E*BOHR TRANSITION DIPOLE = 0.605236 0.000000 0.000000 0.605236 DEBYE OSCILLATOR STRENGTH = 0.025228 EINSTEIN COEFFICIENTS: A= 3.6107E+08 1/SEC; B= 2.3011E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 10 STATE MULTIPLICITIES = 1 3 STATE ENERGIES = -74.9643287925 -74.2593564521 TRANSITION ENERGY = 4.6385E+15 [1/SEC] = 154723.54 [1/CM] = 19.18 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.510341 0.000000 0.510341 E*BOHR TRANSITION DIPOLE = 0.000000 -1.297166 0.000000 1.297166 DEBYE OSCILLATOR STRENGTH = 0.122406 EINSTEIN COEFFICIENTS: A= 1.9546E+09 1/SEC; B= 1.0570E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 3 STATE ENERGY = -74.5903204612 X Y Z NORM STATE DIPOLE = 0.000000 -0.300932 0.000000 0.300932 E*BOHR STATE DIPOLE = 0.000000 -0.764898 0.000000 0.764898 DEBYE TRANSITION BETWEEN EXCITED STATES 1 AND 2 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5903204612 -74.5150077880 TRANSITION ENERGY = 4.9553E+14 [1/SEC] = 16529.22 [1/CM] = 2.05 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.678353 0.000000 0.678353 E*BOHR TRANSITION DIPOLE = 0.000000 1.724215 0.000000 1.724215 DEBYE OSCILLATOR STRENGTH = 0.023104 EINSTEIN COEFFICIENTS: A= 4.2106E+06 1/SEC; B= 1.8675E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 3 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5903204612 -74.5132556738 TRANSITION ENERGY = 5.0706E+14 [1/SEC] = 16913.77 [1/CM] = 2.10 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.065264 0.065264 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.165885 0.165885 DEBYE OSCILLATOR STRENGTH = 0.000219 EINSTEIN COEFFICIENTS: A= 4.1758E+04 1/SEC; B= 1.7286E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 4 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5903204612 -74.4901150383 TRANSITION ENERGY = 6.5932E+14 [1/SEC] = 21992.55 [1/CM] = 2.73 [EV] X Y Z NORM TRANSITION DIPOLE = 0.766274 0.000000 0.000000 0.766274 E*BOHR TRANSITION DIPOLE = 1.947690 0.000000 0.000000 1.947690 DEBYE OSCILLATOR STRENGTH = 0.039225 EINSTEIN COEFFICIENTS: A= 1.2655E+07 1/SEC; B= 2.3830E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 5 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5903204612 -74.4450051378 TRANSITION ENERGY = 9.5613E+14 [1/SEC] = 31893.03 [1/CM] = 3.95 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 7.2627E-23 1/SEC; B= 4.4843E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 6 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5903204612 -74.4407758359 TRANSITION ENERGY = 9.8396E+14 [1/SEC] = 32821.25 [1/CM] = 4.07 [EV] X Y Z NORM TRANSITION DIPOLE = -0.766274 0.000000 0.000000 0.766274 E*BOHR TRANSITION DIPOLE = -1.947690 0.000000 0.000000 1.947690 DEBYE OSCILLATOR STRENGTH = 0.058539 EINSTEIN COEFFICIENTS: A= 4.2064E+07 1/SEC; B= 2.3830E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 7 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5903204612 -74.3813542595 TRANSITION ENERGY = 1.3749E+15 [1/SEC] = 45862.78 [1/CM] = 5.69 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.136754 0.136754 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.347597 0.347597 DEBYE OSCILLATOR STRENGTH = 0.002605 EINSTEIN COEFFICIENTS: A= 3.6554E+06 1/SEC; B= 7.5899E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 8 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5903204612 -74.3378201364 TRANSITION ENERGY = 1.6614E+15 [1/SEC] = 55417.42 [1/CM] = 6.87 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 5.7850E-21 1/SEC; B= 6.8085E-21 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 9 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5903204612 -74.2969138850 TRANSITION ENERGY = 1.9305E+15 [1/SEC] = 64395.30 [1/CM] = 7.98 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 1.5700E-21 1/SEC; B= 1.1777E-21 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 10 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5903204612 -74.2593564521 TRANSITION ENERGY = 2.1776E+15 [1/SEC] = 72638.20 [1/CM] = 9.01 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.095808 0.095808 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.243521 0.243521 DEBYE OSCILLATOR STRENGTH = 0.002025 EINSTEIN COEFFICIENTS: A= 7.1280E+06 1/SEC; B= 3.7253E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 STATE MULTIPLICITY = 1 STATE ENERGY = -74.5150077880 X Y Z NORM STATE DIPOLE = 0.000000 0.178736 0.000000 0.178736 E*BOHR STATE DIPOLE = 0.000000 0.454306 0.000000 0.454306 DEBYE TRANSITION BETWEEN EXCITED STATES 2 AND 3 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.5150077880 -74.5132556738 TRANSITION ENERGY = 1.1528E+13 [1/SEC] = 384.54 [1/CM] = 0.05 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.046148 0.046148 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.117298 0.117298 DEBYE OSCILLATOR STRENGTH = 0.000002 EINSTEIN COEFFICIENTS: A= 2.4537E-01 1/SEC; B= 8.6431E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 4 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.5150077880 -74.4901150383 TRANSITION ENERGY = 1.6379E+14 [1/SEC] = 5463.33 [1/CM] = 0.68 [EV] X Y Z NORM TRANSITION DIPOLE = 0.541838 0.000000 0.000000 0.541838 E*BOHR TRANSITION DIPOLE = 1.377225 0.000000 0.000000 1.377225 DEBYE OSCILLATOR STRENGTH = 0.004872 EINSTEIN COEFFICIENTS: A= 9.7003E+04 1/SEC; B= 1.1915E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 5 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.5150077880 -74.4450051378 TRANSITION ENERGY = 4.6060E+14 [1/SEC] = 15363.81 [1/CM] = 1.90 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 4.2808E-24 1/SEC; B= 2.3643E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.4407758359 TRANSITION ENERGY = 4.8842E+14 [1/SEC] = 16292.03 [1/CM] = 2.02 [EV] X Y Z NORM TRANSITION DIPOLE = -0.541838 0.000000 0.000000 0.541838 E*BOHR TRANSITION DIPOLE = -1.377225 0.000000 0.000000 1.377225 DEBYE OSCILLATOR STRENGTH = 0.014529 EINSTEIN COEFFICIENTS: A= 2.5724E+06 1/SEC; B= 1.1915E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.3813542595 TRANSITION ENERGY = 8.7940E+14 [1/SEC] = 29333.56 [1/CM] = 3.64 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.096700 0.096700 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.245788 0.245788 DEBYE OSCILLATOR STRENGTH = 0.000833 EINSTEIN COEFFICIENTS: A= 4.7821E+05 1/SEC; B= 3.7950E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 8 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.5150077880 -74.3378201364 TRANSITION ENERGY = 1.1658E+15 [1/SEC] = 38888.19 [1/CM] = 4.82 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 1.0261E-21 1/SEC; B= 3.4947E-21 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.2969138850 TRANSITION ENERGY = 1.4350E+15 [1/SEC] = 47866.08 [1/CM] = 5.93 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 2.9915E-22 1/SEC; B= 5.4638E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 10 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.5150077880 -74.2593564521 TRANSITION ENERGY = 1.6821E+15 [1/SEC] = 56108.98 [1/CM] = 6.96 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.067746 0.067746 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.172195 0.172195 DEBYE OSCILLATOR STRENGTH = 0.000782 EINSTEIN COEFFICIENTS: A= 1.6426E+06 1/SEC; B= 1.8626E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 STATE MULTIPLICITY = 3 STATE ENERGY = -74.5132556738 X Y Z NORM STATE DIPOLE = 0.000000 0.247967 0.000000 0.247967 E*BOHR STATE DIPOLE = 0.000000 0.630274 0.000000 0.630274 DEBYE TRANSITION BETWEEN EXCITED STATES 3 AND 4 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5132556738 -74.4901150383 TRANSITION ENERGY = 1.5226E+14 [1/SEC] = 5078.78 [1/CM] = 0.63 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 3.6282E-25 1/SEC; B= 5.5474E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 5 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5132556738 -74.4450051378 TRANSITION ENERGY = 4.4907E+14 [1/SEC] = 14979.26 [1/CM] = 1.86 [EV] X Y Z NORM TRANSITION DIPOLE = 0.366818 0.000000 0.000000 0.366818 E*BOHR TRANSITION DIPOLE = 0.932365 0.000000 0.000000 0.932365 DEBYE OSCILLATOR STRENGTH = 0.006122 EINSTEIN COEFFICIENTS: A= 9.1632E+05 1/SEC; B= 5.4608E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 6 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5132556738 -74.4407758359 TRANSITION ENERGY = 4.7689E+14 [1/SEC] = 15907.49 [1/CM] = 1.97 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 1.3473E-23 1/SEC; B= 6.7044E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 7 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5132556738 -74.3813542595 TRANSITION ENERGY = 8.6787E+14 [1/SEC] = 28949.01 [1/CM] = 3.59 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.450850 0.000000 0.450850 E*BOHR TRANSITION DIPOLE = 0.000000 -1.145956 0.000000 1.145956 DEBYE OSCILLATOR STRENGTH = 0.017874 EINSTEIN COEFFICIENTS: A= 9.9917E+06 1/SEC; B= 8.2494E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 8 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5132556738 -74.3378201364 TRANSITION ENERGY = 1.1543E+15 [1/SEC] = 38503.65 [1/CM] = 4.77 [EV] X Y Z NORM TRANSITION DIPOLE = -0.330874 0.000000 0.000000 0.330874 E*BOHR TRANSITION DIPOLE = -0.841005 0.000000 0.000000 0.841005 DEBYE OSCILLATOR STRENGTH = 0.012804 EINSTEIN COEFFICIENTS: A= 1.2662E+07 1/SEC; B= 4.4431E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 9 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.5132556738 -74.2969138850 TRANSITION ENERGY = 1.4235E+15 [1/SEC] = 47481.53 [1/CM] = 5.89 [EV] X Y Z NORM TRANSITION DIPOLE = 0.470267 0.000000 0.000000 0.470267 E*BOHR TRANSITION DIPOLE = 1.195309 0.000000 0.000000 1.195309 DEBYE OSCILLATOR STRENGTH = 0.031896 EINSTEIN COEFFICIENTS: A= 4.7966E+07 1/SEC; B= 8.9752E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 10 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.5132556738 -74.2593564521 TRANSITION ENERGY = 1.6706E+15 [1/SEC] = 55724.44 [1/CM] = 6.91 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.140168 0.000000 0.140168 E*BOHR TRANSITION DIPOLE = 0.000000 0.356275 0.000000 0.356275 DEBYE OSCILLATOR STRENGTH = 0.003326 EINSTEIN COEFFICIENTS: A= 6.8883E+06 1/SEC; B= 7.9736E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4 STATE MULTIPLICITY = 3 STATE ENERGY = -74.4901150383 X Y Z NORM STATE DIPOLE = 0.000000 0.326242 0.000000 0.326242 E*BOHR STATE DIPOLE = 0.000000 0.829230 0.000000 0.829230 DEBYE TRANSITION BETWEEN EXCITED STATES 4 AND 5 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.4901150383 -74.4450051378 TRANSITION ENERGY = 2.9681E+14 [1/SEC] = 9900.48 [1/CM] = 1.23 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.053039 0.053039 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.134812 0.134812 DEBYE OSCILLATOR STRENGTH = 0.000085 EINSTEIN COEFFICIENTS: A= 5.5313E+03 1/SEC; B= 1.1417E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 6 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.4901150383 -74.4407758359 TRANSITION ENERGY = 3.2464E+14 [1/SEC] = 10828.70 [1/CM] = 1.34 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.332163 0.000000 0.332163 E*BOHR TRANSITION DIPOLE = 0.000000 -0.844280 0.000000 0.844280 DEBYE OSCILLATOR STRENGTH = 0.003629 EINSTEIN COEFFICIENTS: A= 2.8386E+05 1/SEC; B= 4.4777E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 7 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.4901150383 -74.3813542595 TRANSITION ENERGY = 7.1561E+14 [1/SEC] = 23870.23 [1/CM] = 2.96 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 5.5779E-23 1/SEC; B= 8.2145E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 8 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.4901150383 -74.3378201364 TRANSITION ENERGY = 1.0021E+15 [1/SEC] = 33424.87 [1/CM] = 4.14 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.082112 0.082112 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.208709 0.208709 DEBYE OSCILLATOR STRENGTH = 0.000685 EINSTEIN COEFFICIENTS: A= 5.1014E+05 1/SEC; B= 2.7363E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 9 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.4901150383 -74.2969138850 TRANSITION ENERGY = 1.2712E+15 [1/SEC] = 42402.75 [1/CM] = 5.26 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.070545 0.070545 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.179308 0.179308 DEBYE OSCILLATOR STRENGTH = 0.000641 EINSTEIN COEFFICIENTS: A= 7.6875E+05 1/SEC; B= 2.0197E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 10 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.4901150383 -74.2593564521 TRANSITION ENERGY = 1.5183E+15 [1/SEC] = 50645.66 [1/CM] = 6.28 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 2.0727E-22 1/SEC; B= 3.1959E-22 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5 STATE MULTIPLICITY = 3 STATE ENERGY = -74.4450051378 X Y Z NORM STATE DIPOLE = 0.000000 0.367979 0.000000 0.367979 E*BOHR STATE DIPOLE = 0.000000 0.935317 0.000000 0.935317 DEBYE TRANSITION BETWEEN EXCITED STATES 5 AND 6 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.4450051378 -74.4407758359 TRANSITION ENERGY = 2.7827E+13 [1/SEC] = 928.22 [1/CM] = 0.12 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.053039 0.053039 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.134812 0.134812 DEBYE OSCILLATOR STRENGTH = 0.000008 EINSTEIN COEFFICIENTS: A= 4.5584E+00 1/SEC; B= 1.1417E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 7 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.4450051378 -74.3813542595 TRANSITION ENERGY = 4.1880E+14 [1/SEC] = 13969.75 [1/CM] = 1.73 [EV] X Y Z NORM TRANSITION DIPOLE = -0.336354 0.000000 0.000000 0.336354 E*BOHR TRANSITION DIPOLE = -0.854934 0.000000 0.000000 0.854934 DEBYE OSCILLATOR STRENGTH = 0.004801 EINSTEIN COEFFICIENTS: A= 6.2493E+05 1/SEC; B= 4.5915E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 8 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.4450051378 -74.3378201364 TRANSITION ENERGY = 7.0524E+14 [1/SEC] = 23524.39 [1/CM] = 2.92 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.086933 0.000000 0.086933 E*BOHR TRANSITION DIPOLE = 0.000000 -0.220964 0.000000 0.220964 DEBYE OSCILLATOR STRENGTH = 0.000540 EINSTEIN COEFFICIENTS: A= 1.9934E+05 1/SEC; B= 3.0671E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 9 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.4450051378 -74.2969138850 TRANSITION ENERGY = 9.7439E+14 [1/SEC] = 32502.27 [1/CM] = 4.03 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.199644 0.000000 0.199644 E*BOHR TRANSITION DIPOLE = 0.000000 0.507449 0.000000 0.507449 DEBYE OSCILLATOR STRENGTH = 0.003935 EINSTEIN COEFFICIENTS: A= 2.7729E+06 1/SEC; B= 1.6176E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 10 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.4450051378 -74.2593564521 TRANSITION ENERGY = 1.2215E+15 [1/SEC] = 40745.18 [1/CM] = 5.05 [EV] X Y Z NORM TRANSITION DIPOLE = -0.004769 0.000000 0.000000 0.004769 E*BOHR TRANSITION DIPOLE = -0.012122 0.000000 0.000000 0.012122 DEBYE OSCILLATOR STRENGTH = 0.000003 EINSTEIN COEFFICIENTS: A= 3.1174E+03 1/SEC; B= 9.2310E+03 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 6 STATE MULTIPLICITY = 1 STATE ENERGY = -74.4407758359 X Y Z NORM STATE DIPOLE = 0.000000 0.326242 0.000000 0.326242 E*BOHR STATE DIPOLE = 0.000000 0.829230 0.000000 0.829230 DEBYE TRANSITION BETWEEN EXCITED STATES 6 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4407758359 -74.3813542595 TRANSITION ENERGY = 3.9098E+14 [1/SEC] = 13041.53 [1/CM] = 1.62 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 9.4376E-24 1/SEC; B= 8.5223E-22 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 8 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.4407758359 -74.3378201364 TRANSITION ENERGY = 6.7742E+14 [1/SEC] = 22596.16 [1/CM] = 2.80 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.082112 0.082112 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.208709 0.208709 DEBYE OSCILLATOR STRENGTH = 0.000463 EINSTEIN COEFFICIENTS: A= 1.5761E+05 1/SEC; B= 2.7363E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4407758359 -74.2969138850 TRANSITION ENERGY = 9.4657E+14 [1/SEC] = 31574.05 [1/CM] = 3.91 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.070545 0.070545 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.179308 0.179308 DEBYE OSCILLATOR STRENGTH = 0.000477 EINSTEIN COEFFICIENTS: A= 3.1739E+05 1/SEC; B= 2.0197E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 10 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.4407758359 -74.2593564521 TRANSITION ENERGY = 1.1937E+15 [1/SEC] = 39816.95 [1/CM] = 4.94 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 1.0744E-22 1/SEC; B= 3.4091E-22 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 7 STATE MULTIPLICITY = 1 STATE ENERGY = -74.3813542595 X Y Z NORM STATE DIPOLE = 0.000000 0.140983 0.000000 0.140983 E*BOHR STATE DIPOLE = 0.000000 0.358347 0.000000 0.358347 DEBYE TRANSITION BETWEEN EXCITED STATES 7 AND 8 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.3813542595 -74.3378201364 TRANSITION ENERGY = 2.8644E+14 [1/SEC] = 9554.64 [1/CM] = 1.18 [EV] X Y Z NORM TRANSITION DIPOLE = 0.516589 0.000000 0.000000 0.516589 E*BOHR TRANSITION DIPOLE = 1.313048 0.000000 0.000000 1.313048 DEBYE OSCILLATOR STRENGTH = 0.007745 EINSTEIN COEFFICIENTS: A= 4.7164E+05 1/SEC; B= 1.0830E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.3813542595 -74.2969138850 TRANSITION ENERGY = 5.5559E+14 [1/SEC] = 18532.52 [1/CM] = 2.30 [EV] X Y Z NORM TRANSITION DIPOLE = -0.624577 0.000000 0.000000 0.624577 E*BOHR TRANSITION DIPOLE = -1.587528 0.000000 0.000000 1.587528 DEBYE OSCILLATOR STRENGTH = 0.021960 EINSTEIN COEFFICIENTS: A= 5.0309E+06 1/SEC; B= 1.5832E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 10 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.3813542595 -74.2593564521 TRANSITION ENERGY = 8.0271E+14 [1/SEC] = 26775.42 [1/CM] = 3.32 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.197638 0.000000 0.197638 E*BOHR TRANSITION DIPOLE = 0.000000 -0.502349 0.000000 0.502349 DEBYE OSCILLATOR STRENGTH = 0.003177 EINSTEIN COEFFICIENTS: A= 1.5192E+06 1/SEC; B= 1.5852E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 8 STATE MULTIPLICITY = 3 STATE ENERGY = -74.3378201364 X Y Z NORM STATE DIPOLE = 0.000000 0.349315 0.000000 0.349315 E*BOHR STATE DIPOLE = 0.000000 0.887877 0.000000 0.887877 DEBYE TRANSITION BETWEEN EXCITED STATES 8 AND 9 STATE MULTIPLICITIES= 3 1 STATE ENERGIES = -74.3378201364 -74.2969138850 TRANSITION ENERGY = 2.6915E+14 [1/SEC] = 8977.88 [1/CM] = 1.11 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.292538 0.000000 0.292538 E*BOHR TRANSITION DIPOLE = 0.000000 -0.743564 0.000000 0.743564 DEBYE OSCILLATOR STRENGTH = 0.002334 EINSTEIN COEFFICIENTS: A= 1.2548E+05 1/SEC; B= 3.4731E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 8 AND 10 STATE MULTIPLICITIES= 3 3 STATE ENERGIES = -74.3378201364 -74.2593564521 TRANSITION ENERGY = 5.1627E+14 [1/SEC] = 17220.79 [1/CM] = 2.14 [EV] X Y Z NORM TRANSITION DIPOLE = -0.525838 0.000000 0.000000 0.525838 E*BOHR TRANSITION DIPOLE = -1.336557 0.000000 0.000000 1.336557 DEBYE OSCILLATOR STRENGTH = 0.014464 EINSTEIN COEFFICIENTS: A= 2.8611E+06 1/SEC; B= 1.1222E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 9 STATE MULTIPLICITY = 1 STATE ENERGY = -74.2969138850 X Y Z NORM STATE DIPOLE = 0.000000 0.331043 0.000000 0.331043 E*BOHR STATE DIPOLE = 0.000000 0.841433 0.000000 0.841433 DEBYE TRANSITION BETWEEN EXCITED STATES 9 AND 10 STATE MULTIPLICITIES= 1 3 STATE ENERGIES = -74.2969138850 -74.2593564521 TRANSITION ENERGY = 2.4712E+14 [1/SEC] = 8242.90 [1/CM] = 1.02 [EV] X Y Z NORM TRANSITION DIPOLE = 0.478646 0.000000 0.000000 0.478646 E*BOHR TRANSITION DIPOLE = 1.216607 0.000000 0.000000 1.216607 DEBYE OSCILLATOR STRENGTH = 0.005736 EINSTEIN COEFFICIENTS: A= 2.5998E+05 1/SEC; B= 9.2979E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 10 STATE MULTIPLICITY = 3 STATE ENERGY = -74.2593564521 X Y Z NORM STATE DIPOLE = 0.000000 0.522707 0.000000 0.522707 E*BOHR STATE DIPOLE = 0.000000 1.328598 0.000000 1.328598 DEBYE -CIS- LAGRANGIAN TOOK 0.010 SECONDS ------------------------------------------------------------- SOLVE THE COUPLED-PERTURBED HARTREE-FOCK EQUATIONS IN THE ATOMIC-ORBITAL BASIS ------------------------------------------------------------- PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 1.76890E-01 1 2 3.43982E-02 1 3 6.17060E-03 1 4 4.14598E-05 1 THE CPHF HAS CONVERGED AFTER 4 ITERATIONS. IT REQUIRED 4 FOCK-LIKE BUILDS TO FIND THE 1 SYMMETRY UNIQUE RESPONSES. -CIS- CPHF EQUATIONS TOOK 0.000 SECONDS -CIS- ENERGY WEIGHTED DENSITY TOOK 0.000 SECONDS CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0158 2.0036 2.0000 2.0000 1.0000 0.9964-0.0158 THERE ARE 9.0194 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. THERE ARE 0.9806 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS. -------------------- CIS NATURAL ORBITALS -------------------- 1 2 3 4 5 2.0158 2.0036 2.0000 2.0000 1.0000 1 O 1 S 0.000000 -0.157316 0.861706 0.532468 0.000000 2 O 1 S 0.000000 0.754402 0.225360 -0.536584 0.000000 3 O 1 X -0.687074 0.000000 0.000000 0.000000 0.000000 4 O 1 Y 0.000000 -0.713072 0.163339 -0.370404 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.373296 -0.160298 0.092011 -0.238030 0.000000 7 H 3 S 0.373296 -0.160298 0.092011 -0.238030 0.000000 6 7 0.9964 -0.0158 1 O 1 S -0.138039 0.000000 2 O 1 S 0.879379 0.000000 3 O 1 X 0.000000 0.919472 4 O 1 Y 0.691083 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.786837 -0.845131 7 H 3 S -0.786837 0.845131 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. .... DONE WITH CIS ENERGY + 1-PARTICLE DENSITY .... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 9.38% ----------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 (USING THE RESPONSE (OR RELAXED) DENSITY) ----------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -120.4049045298 TWO ELECTRON ENERGY = 36.9275771601 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.5903204612 ELECTRON-ELECTRON POTENTIAL ENERGY = 36.9275771601 NUCLEUS-ELECTRON POTENTIAL ENERGY = -195.4060503478 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.5914662791 TOTAL KINETIC ENERGY = 75.0011458180 VIRIAL RATIO (V/T) = 1.9945224123 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99883 1.99766 2 O 1 S 1.88419 1.81777 3 O 1 X 1.26105 1.26089 4 O 1 Y 1.77352 1.77646 5 O 1 Z 1.00000 1.00000 6 H 2 S 1.04121 1.07361 7 H 3 S 1.04121 1.07361 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.2130928 2 -0.1477554 1.0682150 3 -0.1477554 0.1207493 1.0682150 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 7.917582 0.082418 7.852789 0.147211 2 H 1.041209 -0.041209 1.073606 -0.073606 3 H 1.041209 -0.041209 1.073606 -0.073606 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.053669 0.000000 0.053669 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 9.38% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Aug 7 01:37:54 2007 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.112007 + 0.044002 = 0.156009 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Tue Aug 7 01:37:57 EDT 2007 Files used on the master node slim were: -rw-r--r-- 1 langner langner 237 2007-08-07 01:37 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F05 -rw-r--r-- 1 langner langner 180012 2007-08-07 01:37 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F08 -rw-r--r-- 1 langner langner 1276304 2007-08-07 01:37 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F10 -rw-r--r-- 1 langner langner 1360 2007-08-07 01:37 /home/langner/tmp/gms-water_cis_dets/water_cis_dets.F12 Removing scratch catalog /home/langner/tmp/gms-water_cis_dets... removed directory: `/home/langner/tmp/gms-water_cis_dets' Finished with calculation. 0.0u 0.0s 0:06.21 1.1% 0+0k 0+0io 10pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/C_bigbasis.inp0000664000175000017500000000035412106006164021276 0ustar noelnoel00000000000000 $CONTRL COORD=PRINAXIS UNITS=ANGS SCFTYP=RHF RUNTYP=ENERGY ISPHER=1 NPRINT=3 $END $BASIS GBASIS=ACCQC $END $GUESS GUESS=HUCKEL $END $DATA c atom dnh 2 C 6.0 -1.4152533224 0.2302217854 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/nh3_ts_ir.inp0000664000175000017500000000060512106006164021140 0ustar noelnoel00000000000000 $CONTRL SCFTYP=RHF RUNTYP=HESSIAN $END $SYSTEM timlim=1 $END $BASIS GBASIS=AM1 $END $DATA ammonia...at the planar transition state C1 NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 -0.4882960784 0.8457536168 0.0000000000 HYDROGEN 1.0 -0.4882960784 -0.8457536168 0.0000000000 HYDROGEN 1.0 0.9765921567 0.0000000000 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/water_ccd.inp0000664000175000017500000000030712106006164021202 0ustar noelnoel00000000000000 $contrl scftyp=rhf cctyp=ccd runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_td.inp0000664000175000017500000000264612106006164020521 0ustar noelnoel00000000000000 $CONTRL COORD=PRINAXIS SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE $END $SYSTEM TIMLIM=3000 MWORDS=50 $END $BASIS GBASIS=N21 ngauss=3 NDFUNC=1 $END $TDDFT NSTATE=10 $END $DATA divinylbenzene cnh 2 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_un_sp.inp0000664000175000017500000000265712106006164021240 0ustar noelnoel00000000000000 $CONTRL COORD=UNIQUE UNITS=ANGS NPRINT=3 RUNTYP=ENERGY SCFTYP=UHF DFTTYP=B3LYP MULT=2 ICHARG=1 $END $BASIS GBASIS=STO NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DATA divinylbenzene cn 1 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS/basicGAMESS-US/water_cis_dets.inp0000664000175000017500000000035512106006164022251 0ustar noelnoel00000000000000 $contrl scftyp=rhf cityp=cis runtyp=energy exetyp=run units=angs coord=zmt $end $basis gbasis=sto ngauss=3 $end $cis hamtyp=dets nstate=10 istate=1 cisprp=.t. $end $data water C1 1 O H 1 0.99 H 1 0.99 2 106.0 $end cclib-1.1/data/GAMESS/basicGAMESS-US/water_ccsd(t).out0000664000175000017500000011307312106006164021720 0ustar noelnoel00000000000000----- GAMESS execution script 'rungms' ----- This job is running on host fwnc7111 under operating system Linux at Sat Dec 1 00:00:53 CET 2012 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/vg1-home 309637120 256367860 50124620 84% /home GAMESS temporary binary files will be written to /home/kml GAMESS supplementary output files will be written to /home/kml/tmp/cclib-gamess2012 Copying input file water_ccsd(t).inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x water_ccsd(t) ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Sat Dec 1 00:00:53 2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf cctyp=ccsd(t) runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 1.000000000000 7 P 16 1.1000000 1.000000000000 H 8 S 17 18.7311370 0.033494604338 8 S 18 2.8253944 0.234726953484 8 S 19 0.6401217 0.813757326146 9 S 20 0.1612778 1.000000000000 10 P 21 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CCSD(T) VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 25 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 25 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6979 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90451 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2365 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 9260 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =11894 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14964 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 25620 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 100 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 35125 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.7721462877 -75.7721462877 0.196992145 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.0063270323 -0.2341807447 0.066886660 0.050656767 3 2 0 -76.0179967055 -0.0116696732 0.030852913 0.011717167 4 3 0 -76.0191216531 -0.0011249476 0.004824152 0.002550245 5 4 0 -76.0191532961 -0.0000316430 0.002045299 0.001242992 6 5 0 -76.0191612048 -0.0000079087 0.000257412 0.000160046 7 6 0 -76.0191613929 -0.0000001881 0.000060099 0.000036812 8 7 0 -76.0191613980 -0.0000000051 0.000025969 0.000012141 9 8 0 -76.0191613986 -0.0000000006 0.000002302 0.000001313 10 9 0 -76.0191613986 -0.0000000000 0.000000556 0.000000347 11 10 0 -76.0191613986 -0.0000000000 0.000000035 0.000000026 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0191613986 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5655 -1.3229 -0.6887 -0.5599 -0.4943 A A A A A 1 O 1 S 0.994704 -0.211347 -0.000000 0.070899 0.000000 2 O 1 S 0.021002 0.477201 -0.000000 -0.158078 0.000000 3 O 1 X -0.000000 -0.000000 0.496612 0.000000 0.000000 4 O 1 Y 0.001425 0.076607 -0.000000 0.552199 0.000000 5 O 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.639574 6 O 1 S 0.004102 0.435551 -0.000000 -0.327468 0.000000 7 O 1 X -0.000000 -0.000000 0.282482 0.000000 0.000000 8 O 1 Y -0.000295 0.033630 -0.000000 0.393794 0.000000 9 O 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.500950 10 O 1 XX -0.003852 0.007598 -0.000000 0.000743 0.000000 11 O 1 YY -0.003845 0.008594 -0.000000 0.036562 0.000000 12 O 1 ZZ -0.003852 0.001263 -0.000000 -0.009240 0.000000 13 O 1 XY -0.000000 -0.000000 0.033309 0.000000 0.000000 14 O 1 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ -0.000000 -0.000000 -0.000000 0.000000 0.026598 16 H 2 S 0.000152 0.135166 0.236617 0.144885 0.000000 17 H 2 S -0.000291 0.014605 0.138337 0.100261 0.000000 18 H 2 X 0.000250 -0.020230 -0.011909 -0.014821 0.000000 19 H 2 Y 0.000181 -0.012751 -0.018106 0.005329 0.000000 20 H 2 Z -0.000000 -0.000000 -0.000000 0.000000 0.019545 21 H 3 S 0.000152 0.135166 -0.236617 0.144885 0.000000 22 H 3 S -0.000291 0.014605 -0.138337 0.100261 0.000000 23 H 3 X -0.000250 0.020230 -0.011909 0.014821 0.000000 24 H 3 Y 0.000181 -0.012751 0.018106 0.005329 0.000000 25 H 3 Z -0.000000 -0.000000 -0.000000 0.000000 0.019545 6 7 8 9 10 0.2049 0.2961 0.9956 1.0544 1.1316 A A A A A 1 O 1 S -0.099864 0.000000 0.000000 0.043318 -0.016301 2 O 1 S 0.061919 0.000000 0.000000 -0.268332 -0.879172 3 O 1 X 0.000000 -0.338418 0.185179 0.000000 0.000000 4 O 1 Y 0.226534 0.000000 0.000000 -0.449813 0.663014 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 1.352494 0.000000 0.000000 0.460252 1.629835 7 O 1 X 0.000000 -0.841257 0.249815 0.000000 0.000000 8 O 1 Y 0.509691 0.000000 0.000000 0.251380 -0.815142 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 XX -0.052111 0.000000 0.000000 0.241849 -0.297469 11 O 1 YY -0.040424 0.000000 0.000000 0.015432 -0.344705 12 O 1 ZZ -0.068448 0.000000 0.000000 -0.188440 -0.329188 13 O 1 XY 0.000000 -0.032696 -0.272182 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.063173 0.058634 -0.776958 0.696193 0.274635 17 H 2 S -1.016293 1.341369 0.691246 -0.622951 -0.277874 18 H 2 X 0.002497 -0.012964 -0.051924 0.174124 -0.038865 19 H 2 Y 0.001941 -0.005859 -0.103933 0.055321 -0.051435 20 H 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 3 S -0.063173 -0.058634 0.776958 0.696193 0.274635 22 H 3 S -1.016293 -1.341369 -0.691246 -0.622951 -0.277874 23 H 3 X -0.002497 -0.012964 -0.051924 -0.174124 0.038865 24 H 3 Y 0.001941 0.005859 0.103933 0.055321 -0.051435 25 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 1.1696 1.2954 1.4034 1.7972 1.8287 A A A A A 1 O 1 S -0.000000 -0.000000 -0.080198 0.000000 -0.027264 2 O 1 S -0.000000 -0.000000 -1.358997 0.000000 -0.294341 3 O 1 X -0.000000 -0.887852 -0.000000 0.000000 -0.000000 4 O 1 Y -0.000000 -0.000000 -0.452000 0.000000 -0.074769 5 O 1 Z -0.962854 -0.000000 -0.000000 0.000000 -0.000000 6 O 1 S -0.000000 -0.000000 3.393827 0.000000 0.814010 7 O 1 X -0.000000 1.746340 -0.000000 0.000000 -0.000000 8 O 1 Y -0.000000 -0.000000 1.058012 0.000000 0.489835 9 O 1 Z 1.035539 -0.000000 -0.000000 0.000000 -0.000000 10 O 1 XX -0.000000 -0.000000 -0.599111 0.000000 0.253746 11 O 1 YY -0.000000 -0.000000 -0.336569 0.000000 -0.796481 12 O 1 ZZ -0.000000 -0.000000 -0.298196 0.000000 0.263424 13 O 1 XY -0.000000 0.106732 -0.000000 0.000000 -0.000000 14 O 1 XZ -0.000000 -0.000000 -0.000000 0.672380 -0.000000 15 O 1 YZ 0.014566 -0.000000 -0.000000 0.000000 -0.000000 16 H 2 S -0.000000 -0.139312 -0.329371 0.000000 -0.229050 17 H 2 S -0.000000 -0.883415 -0.728280 0.000000 -0.130035 18 H 2 X -0.000000 0.176081 -0.006193 0.000000 0.179053 19 H 2 Y -0.000000 0.107127 0.120546 0.000000 -0.259142 20 H 2 Z 0.000746 -0.000000 -0.000000 0.361629 -0.000000 21 H 3 S -0.000000 0.139312 -0.329371 0.000000 -0.229050 22 H 3 S -0.000000 0.883415 -0.728280 0.000000 -0.130035 23 H 3 X -0.000000 0.176081 0.006193 0.000000 -0.179053 24 H 3 Y -0.000000 -0.107127 0.120546 0.000000 -0.259142 25 H 3 Z 0.000746 -0.000000 -0.000000 -0.361629 -0.000000 16 17 18 19 20 1.9291 2.5245 2.5294 2.7415 2.9402 A A A A A 1 O 1 S 0.000000 -0.044720 -0.000000 0.000000 0.000000 2 O 1 S 0.000000 -0.528673 -0.000000 0.000000 0.000000 3 O 1 X 0.000000 0.000000 -0.099685 -0.361646 0.000000 4 O 1 Y 0.000000 -0.227112 -0.000000 0.000000 0.000000 5 O 1 Z -0.008268 0.000000 -0.000000 0.000000 0.001618 6 O 1 S 0.000000 1.248596 -0.000000 0.000000 0.000000 7 O 1 X 0.000000 0.000000 0.548253 0.393369 0.000000 8 O 1 Y 0.000000 0.591548 -0.000000 0.000000 0.000000 9 O 1 Z -0.202069 0.000000 -0.000000 0.000000 -0.399445 10 O 1 XX 0.000000 0.486280 -0.000000 0.000000 0.000000 11 O 1 YY 0.000000 0.039657 -0.000000 0.000000 0.000000 12 O 1 ZZ 0.000000 -1.049779 -0.000000 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 -0.028465 0.775299 0.000000 14 O 1 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.784491 0.000000 -0.000000 0.000000 -0.716669 16 H 2 S 0.000000 -0.582692 -0.190962 -0.487992 0.000000 17 H 2 S 0.000000 -0.064865 -0.075819 0.204433 0.000000 18 H 2 X 0.000000 -0.153503 -0.497496 -0.265794 0.000000 19 H 2 Y 0.000000 -0.185923 0.554483 -0.317254 0.000000 20 H 2 Z 0.309220 0.000000 -0.000000 0.000000 0.745170 21 H 3 S 0.000000 -0.582692 0.190962 0.487992 0.000000 22 H 3 S 0.000000 -0.064865 0.075819 -0.204433 0.000000 23 H 3 X 0.000000 0.153503 -0.497496 -0.265794 0.000000 24 H 3 Y 0.000000 -0.185923 -0.554483 0.317254 0.000000 25 H 3 Z 0.309220 0.000000 -0.000000 0.000000 0.745170 21 22 23 24 25 2.9500 3.3141 3.6415 3.8760 4.0948 A A A A A 1 O 1 S 0.000000 0.011302 -0.229024 0.000000 -0.406100 2 O 1 S 0.000000 -0.140195 0.157098 0.000000 0.282673 3 O 1 X 0.000000 0.000000 -0.000000 0.641300 0.000000 4 O 1 Y 0.000000 -0.023398 0.418600 0.000000 -0.392426 5 O 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 6 O 1 S 0.000000 0.189577 2.604579 0.000000 2.622570 7 O 1 X 0.000000 0.000000 -0.000000 1.294811 0.000000 8 O 1 Y 0.000000 0.449680 0.786220 0.000000 -0.072865 9 O 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 10 O 1 XX 0.000000 -0.723947 0.135542 0.000000 -1.922024 11 O 1 YY 0.000000 0.899917 -0.319869 0.000000 -1.537358 12 O 1 ZZ 0.000000 -0.044389 -1.131163 0.000000 -1.174114 13 O 1 XY 0.000000 0.000000 -0.000000 1.449773 0.000000 14 O 1 XZ 0.873490 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.087468 -0.759477 -1.117747 0.575994 17 H 2 S 0.000000 -0.067837 -0.523868 -0.489859 -0.286667 18 H 2 X 0.000000 0.473777 0.754491 0.805135 -0.437674 19 H 2 Y 0.000000 -0.631189 0.493702 0.653004 -0.386402 20 H 2 Z -0.693737 0.000000 -0.000000 0.000000 0.000000 21 H 3 S 0.000000 -0.087468 -0.759477 1.117747 0.575994 22 H 3 S 0.000000 -0.067837 -0.523868 0.489859 -0.286667 23 H 3 X 0.000000 -0.473777 -0.754491 0.805135 0.437674 24 H 3 Y 0.000000 -0.631189 0.493702 -0.653004 -0.386402 25 H 3 Z 0.693737 0.000000 -0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99543 1.97763 2 O 1 S 0.90152 0.69606 3 O 1 X 0.78024 0.69765 4 O 1 Y 0.92965 0.86960 5 O 1 Z 1.14581 1.11476 6 O 1 S 0.90673 0.47763 7 O 1 X 0.48808 0.56541 8 O 1 Y 0.67131 0.71313 9 O 1 Z 0.83362 0.82762 10 O 1 XX 0.01023 0.18267 11 O 1 YY 0.00381 0.16995 12 O 1 ZZ 0.00468 0.16877 13 O 1 XY 0.01379 0.02010 14 O 1 XZ 0.00000 0.00000 15 O 1 YZ 0.00188 0.00086 16 H 2 S 0.46797 0.43052 17 H 2 S 0.15015 0.23231 18 H 2 X 0.01684 0.03794 19 H 2 Y 0.01230 0.02993 20 H 2 Z 0.00934 0.02838 21 H 3 S 0.46797 0.43052 22 H 3 S 0.15015 0.23231 23 H 3 X 0.01684 0.03794 24 H 3 Y 0.01230 0.02993 25 H 3 Z 0.00934 0.02838 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0927546 2 0.2970144 0.3822864 3 0.2970144 -0.0226926 0.3822864 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.686783 -0.686783 8.481849 -0.481849 2 H 0.656608 0.343392 0.759076 0.240924 3 H 0.656608 0.343392 0.759076 0.240924 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.990 0.875 1 3 0.990 0.875 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.750 1.750 -0.000 2 H 0.875 0.875 -0.000 3 H 0.875 0.875 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000000 2.184312 0.000000 2.184312 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CCSD(T) TOTAL NUMBER OF MOS = 25 NUMBER OF OCCUPIED MOS = 5 NUMBER OF FROZEN CORE MOS = 1 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 25 TOTAL NUMBER OF MOLECULAR ORBITALS = 25 TOTAL NUMBER OF ATOMIC ORBITALS = 25 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -61.2388629230 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 258177 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 12419 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD CCSD[T] CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD(T) THE AVAILABLE REPLICATED MEMORY IS 1000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 198000 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 70000 WORDS. 12419 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 22 [IJ|KL] TYPE, 228 [AJ|KL] TYPE, 609 [AB|IJ] TYPE, 898 [IA|BJ] TYPE, 4536 [AB|CI] TYPE, 6126 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 67792 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.2031895308 CONV.: -3.5035E-03 ITER: 2 CCSD CORR. ENERGY: -0.2059188839 CONV.: -1.7508E-03 ITER: 3 CCSD CORR. ENERGY: -0.2068257186 CONV.: -3.4129E-04 ITER: 4 CCSD CORR. ENERGY: -0.2069632023 CONV.: -7.5388E-03 ITER: 5 CCSD CORR. ENERGY: -0.2069660241 CONV.: -7.5142E-03 ITER: 6 CCSD CORR. ENERGY: -0.2070834543 CONV.: -6.6455E-03 ITER: 7 CCSD CORR. ENERGY: -0.2074176880 CONV.: -3.8212E-03 ITER: 8 CCSD CORR. ENERGY: -0.2078020698 CONV.: -3.6442E-04 ITER: 9 CCSD CORR. ENERGY: -0.2078335272 CONV.: 1.0341E-05 ITER: 10 CCSD CORR. ENERGY: -0.2078348553 CONV.: -1.6740E-06 ITER: 11 CCSD CORR. ENERGY: -0.2078352576 CONV.: -3.3332E-07 ITER: 12 CCSD CORR. ENERGY: -0.2078353679 CONV.: -1.4546E-07 ITER: 13 CCSD CORR. ENERGY: -0.2078353788 CONV.: -5.1674E-08 ITER: 14 CCSD CORR. ENERGY: -0.2078353783 CONV.: -5.1674E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.1988645057 CCSD CORRELATION ENERGY: -0.2078353783 T1 DIAGNOSTIC = 0.00681975 NORM OF THE T1 VECTOR= 0.01928918 NORM OF THE T2 VECTOR= 0.22159497 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.011946 FOR I= 4 -> A= 6 T1 AMPLITUDE IS -0.006726 FOR I= 5 -> A= 11 T1 AMPLITUDE IS -0.006067 FOR I= 3 -> A= 7 T1 AMPLITUDE IS 0.005511 FOR I= 3 -> A= 19 T1 AMPLITUDE IS -0.005357 FOR I= 3 -> A= 12 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.051994 FOR I,J= 5 5 -> A,B= 11 11 T2 AMPLITUDE IS -0.041043 FOR I,J= 3 3 -> A,B= 7 7 T2 AMPLITUDE IS -0.036030 FOR I,J= 4 4 -> A,B= 10 10 T2 AMPLITUDE IS -0.028963 FOR I,J= 3 3 -> A,B= 8 8 T2 AMPLITUDE IS -0.028623 FOR I,J= 5 4 -> A,B= 11 10 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 62240 WORDS. SUMMARY OF RESULTS REFERENCE ENERGY: -76.0191613986 MBPT(2) ENERGY: -76.2180259042 CORR.E= -0.1988645057 CCSD ENERGY: -76.2269967769 CORR.E= -0.2078353783 CCSD[T] ENERGY: -76.2300223420 CORR.E= -0.2108609435 CCSD(T) ENERGY: -76.2299053323 CORR.E= -0.2107439337 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CCSD(T)) = -76.2299053323 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Dec 1 00:00:54 2012 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.244 + 0.36 = 0.280 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node fwnc7111 were: -rw-r--r-- 1 kml kml 203 Dec 1 00:00 /home/kml/water_ccsd(t).F05 -rw-r--r-- 1 kml kml 360032 Dec 1 00:00 /home/kml/water_ccsd(t).F08 -rw-r--r-- 1 kml kml 182424 Dec 1 00:00 /home/kml/water_ccsd(t).F09 -rw-r--r-- 1 kml kml 1308800 Dec 1 00:00 /home/kml/water_ccsd(t).F10 -rw-r--r-- 1 kml kml 388608 Dec 1 00:00 /home/kml/water_ccsd(t).F70 -rw-r--r-- 1 kml kml 518400 Dec 1 00:00 /home/kml/water_ccsd(t).F71 -rw-r--r-- 1 kml kml 4032000 Dec 1 00:00 /home/kml/water_ccsd(t).F72 -rw-r--r-- 1 kml kml 2560 Dec 1 00:00 /home/kml/water_ccsd(t).F73 -rw-r--r-- 1 kml kml 102400 Dec 1 00:00 /home/kml/water_ccsd(t).F74 -rw-r--r-- 1 kml kml 0 Dec 1 00:00 /home/kml/water_ccsd(t).F75 -rw-r--r-- 1 kml kml 0 Dec 1 00:00 /home/kml/water_ccsd(t).F76 -rw-r--r-- 1 kml kml 0 Dec 1 00:00 /home/kml/water_ccsd(t).F77 Sat Dec 1 00:00:57 CET 2012 0.0u 0.0s 0:03.35 0.2% 0+0k 0+24io 0pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/water_cis_saps.out0000664000175000017500000012545412106006164022311 0ustar noelnoel00000000000000----- GAMESS execution script ----- This job is running on host slim under operating system Linux at czw mar 29 22:02:54 CEST 2007 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem Size Used Avail Use% Mounted on /dev/hda6 20G 11G 8,5G 56% /home cp water_cis_saps.inp /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F05 unset echo setenv ERICFMT /home/langner/apps/gamess/gamess-2005.06.27.r3/ericfmt.dat setenv MCPPATH /home/langner/apps/gamess/gamess-2005.06.27.r3/mcpdata setenv EXTBAS /dev/null setenv IRCDATA /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.irc setenv INPUT /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F05 setenv PUNCH /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.dat setenv AOINTS /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F08 setenv MOINTS /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F09 setenv DICTNRY /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F10 setenv DRTFILE /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F11 setenv CIVECTR /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F12 setenv CASINTS /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F13 setenv CIINTS /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F14 setenv WORK15 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F15 setenv WORK16 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F16 setenv CSFSAVE /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F17 setenv FOCKDER /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F18 setenv WORK19 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F19 setenv DASORT /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F20 setenv DFTINTS /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F21 setenv DFTGRID /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F22 setenv JKFILE /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F23 setenv ORDINT /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F24 setenv EFPIND /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F25 setenv PCMDATA /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F26 setenv PCMINTS /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F27 setenv SVPWRK1 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F26 setenv SVPWRK2 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F27 setenv MLTPL /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F28 setenv MLTPLT /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F29 setenv DAFL30 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F30 setenv SOINTX /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F31 setenv SOINTY /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F32 setenv SOINTZ /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F33 setenv SORESC /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F34 setenv SIMEN /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.simen setenv SIMCOR /home/langner/tmp/python/cclib/trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.simcor setenv GCILIST /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F37 setenv HESSIAN /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F38 setenv SOCCDAT /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F40 setenv AABB41 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F41 setenv BBAA42 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F42 setenv BBBB43 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F43 setenv MCQD50 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F50 setenv MCQD51 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F51 setenv MCQD52 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F52 setenv MCQD53 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F53 setenv MCQD54 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F54 setenv MCQD55 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F55 setenv MCQD56 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F56 setenv MCQD57 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F57 setenv MCQD58 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F58 setenv MCQD59 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F59 setenv MCQD60 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F60 setenv MCQD61 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F61 setenv MCQD62 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F62 setenv MCQD63 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F63 setenv MCQD64 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F64 setenv NMRINT1 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F61 setenv NMRINT2 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F62 setenv NMRINT3 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F63 setenv NMRINT4 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F64 setenv NMRINT5 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F65 setenv NMRINT6 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F66 setenv DCPHFH2 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F67 setenv DCPHF21 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F68 setenv GVVPT /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F69 unset echo Hostlist information: nodes=1 cpus=1 hostlist=slim GAMESS and DDI executables found. Commencing calculation. /home/langner/apps/gamess/gamess-2005.06.27.r3/ddi/ddikick.slim.x /home/langner/apps/gamess/gamess-2005.06.27.r3/gamess.00.slim.x water_cis_saps -ddi 1 1 slim -scr /home/langner/tmp/gms-water_cis_saps Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/langner/apps/gamess/gamess-2005.06.27.r3/gamess.00.slim.x water_cis_saps ****************************************************** * GAMESS VERSION = 27 JUN 2005 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Thu Mar 29 22:02:54 2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf cityp=cis runtyp=energy exetyp=run INPUT CARD> units=angs coord=zmt $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $cis hamtyp=saps nstate=5 $end INPUT CARD> $data INPUT CARD>water INPUT CARD>C1 1 INPUT CARD> O INPUT CARD> H 1 0.99 INPUT CARD> H 1 0.99 2 106.0 INPUT CARD> $end INPUT CARD> ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- water THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9900000 H 1 0.9900000 2 106.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.635 IYY= 1.260 IZZ= 1.895 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1260041826 0.0000000000 H 1.0 1.4941102553 0.9998886515 0.0000000000 H 1.0 -1.4941102553 0.9998886515 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9900000 * 0.9900000 * 2 H 0.9900000 * 0.0000000 1.5812983 * 3 H 0.9900000 * 1.5812983 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 H 3 S 7 3.4252509 0.154328967295 3 S 8 0.6239137 0.535328142282 3 S 9 0.1688554 0.444634542185 H 4 S 10 3.4252509 0.154328967295 4 S 11 0.6239137 0.535328142282 4 S 12 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------ CI-SINGLES CONTROL INFORMATION ------------------------------ NACORE = 1 NBCORE = 1 NSTATE = 5 ISTATE = 1 HAMTYP = SAPS SAP MULT = 1 DIAGZN = DAVID MXVEC = 40 NDAVIT = 50 DAVCVG = 1.00E-05 CISPRP = F NGSVEC = 10 MNMEDG = F MNMEOP = F CHFSLV = CONJG RDCISV = F DGAPRX = T NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 7 NUMBER OF BASIS FUNCTIONS = 7 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8870069086 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR RHF STEP= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.7981539269 -74.7981539269 0.585814622 0.000000000 2 1 0 -74.9499878493 -0.1518339224 0.180197673 0.000000000 3 2 0 -74.9626905270 -0.0127026777 0.060203035 0.000000000 4 3 0 -74.9640834596 -0.0013929326 0.020782027 0.000000000 5 4 0 -74.9642853920 -0.0002019324 0.007719362 0.000000000 6 0 0 -74.9643205282 -0.0000351362 0.005106732 0.000000000 7 1 0 -74.9643287842 -0.0000082560 0.000126896 0.000000000 8 2 0 -74.9643287911 -0.0000000069 0.000045747 0.000000000 9 3 0 -74.9643287923 -0.0000000011 0.000017697 0.000000000 10 4 0 -74.9643287925 -0.0000000002 0.000007301 0.000000000 11 5 0 -74.9643287925 0.0000000000 0.000003237 0.000000000 12 6 0 -74.9643287925 0.0000000000 0.000001437 0.000000000 13 7 0 -74.9643287925 0.0000000000 0.000000639 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.9643287925 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 A A A A A 1 O 1 S 0.994203 -0.234218 0.000000 0.100458 0.000000 2 O 1 S 0.025916 0.845882 0.000000 -0.521395 0.000000 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 4 O 1 Y 0.003993 0.117048 0.000000 0.774267 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 6 H 2 S -0.005627 0.156449 0.446377 0.289064 0.000000 7 H 3 S -0.005627 0.156449 -0.446377 0.289064 0.000000 6 7 0.5707 0.7086 A A 1 O 1 S -0.128351 0.000000 2 O 1 S 0.832526 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.732626 0.000000 5 O 1 Z 0.000000 0.000000 6 H 2 S -0.775801 -0.808916 7 H 3 S -0.775801 0.808916 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8401708405 TWO ELECTRON ENERGY = 37.9888351394 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.9643287925 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888351394 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570310799 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.4811890320 TOTAL KINETIC ENERGY = 74.5168602395 VIRIAL RATIO (V/T) = 2.0060049303 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99775 1.99609 2 O 1 S 1.83608 1.69744 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.44894 1.46130 5 O 1 Z 2.00000 2.00000 6 H 2 S 0.83039 0.88107 7 H 3 S 0.83039 0.88107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8244434 2 0.2573856 0.6146366 3 0.2573856 -0.0416294 0.6146366 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.339215 -0.339215 8.237863 -0.237863 2 H 0.830393 0.169607 0.881068 0.118932 3 H 0.830393 0.169607 0.881068 0.118932 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.673510 0.000000 1.673510 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% MXVEC CANNOT BE BIGGER THAN THE NUMBER OF CIS CONFIGS SETTING MXVEC = NCFG --------------------------------------------- ATOMIC ORBITAL BASIS CI-SINGLES ENERGY PROGRAM WRITTEN BY SIMON P. WEBB --------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 7 # BASIS FUNCTIONS = 7 NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 8 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES -CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 98 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 784 WORDS MEMORY AVAILABLE = 969195 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED UNIT VECTOR GUESS AT CIS COEFICIENTS ... USING IN MEMORY DIAGONALIZTION TO FIND CIS EIGENVALUES AND EIGENVECTORS ... STATE 1 ENERGY= -74.5150077880 STATE 2 ENERGY= -74.4407758359 STATE 3 ENERGY= -74.3813542595 STATE 4 ENERGY= -74.2969138850 STATE 5 ENERGY= -74.1904032965 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN 0.050000 RHF REFERENCE ENERGY = -74.9643287925 EXCITED STATE 1 ENERGY= -74.5150077880 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 5 6 1.00000000 ---------------------------------------------- EXCITED STATE 2 ENERGY= -74.4407758359 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 5 7 -1.00000000 ---------------------------------------------- EXCITED STATE 3 ENERGY= -74.3813542595 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 2 6 0.06128646 3 7 0.24776506 4 6 -0.96687975 ---------------------------------------------- EXCITED STATE 4 ENERGY= -74.2969138850 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 3 6 0.44072347 4 7 -0.89762921 ---------------------------------------------- EXCITED STATE 5 ENERGY= -74.1904032965 S = 0.0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 3 6 0.89668441 4 7 0.43999069 ---------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 1A 0.4493210046 12.2266 281.9532 98614.56 101.40 1A 0.5235529566 14.2466 328.5345 114906.59 87.03 1A 0.5829745330 15.8635 365.8221 127948.12 78.16 1A 0.6674149075 18.1613 418.8092 146480.64 68.27 1A 0.7739254960 21.0596 485.6456 169857.01 58.87 -CIS- ENERGY TOOK 0.000 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= 0.000000 1.673510 0.000000 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.5150077880 TRANSITION ENERGY = 2.9564E+15 [1/SEC] = 98614.56 [1/CM] = 12.23 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.105812 0.105812 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.268948 0.268948 DEBYE OSCILLATOR STRENGTH = 0.003354 EINSTEIN COEFFICIENTS: A= 2.1755E+07 1/SEC; B= 4.5438E+06 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.4407758359 TRANSITION ENERGY = 3.4448E+15 [1/SEC] = 114906.59 [1/CM] = 14.25 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 9.7097E-22 1/SEC; B= 1.2819E-22 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.3813542595 TRANSITION ENERGY = 3.8358E+15 [1/SEC] = 127948.12 [1/CM] = 15.86 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.434939 0.000000 0.434939 E*BOHR TRANSITION DIPOLE = 0.000000 1.105514 0.000000 1.105514 DEBYE OSCILLATOR STRENGTH = 0.073522 EINSTEIN COEFFICIENTS: A= 8.0285E+08 1/SEC; B= 7.6774E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.2969138850 TRANSITION ENERGY = 4.3914E+15 [1/SEC] = 146480.64 [1/CM] = 18.16 [EV] X Y Z NORM TRANSITION DIPOLE = 0.336747 0.000000 0.000000 0.336747 E*BOHR TRANSITION DIPOLE = 0.855932 0.000000 0.000000 0.855932 DEBYE OSCILLATOR STRENGTH = 0.050456 EINSTEIN COEFFICIENTS: A= 7.2214E+08 1/SEC; B= 4.6022E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -74.9643287925 -74.1904032965 TRANSITION ENERGY = 5.0922E+15 [1/SEC] = 169857.01 [1/CM] = 21.06 [EV] X Y Z NORM TRANSITION DIPOLE = -1.533912 0.000000 0.000000 1.533912 E*BOHR TRANSITION DIPOLE = -3.898846 0.000000 0.000000 3.898846 DEBYE OSCILLATOR STRENGTH = 1.213973 EINSTEIN COEFFICIENTS: A= 2.3363E+10 1/SEC; B= 9.5490E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 1 STATE ENERGY = -74.5150077880 X Y Z NORM STATE DIPOLE = 0.000000 -0.300932 0.000000 0.300932 E*BOHR STATE DIPOLE = 0.000000 -0.764898 0.000000 0.764898 DEBYE TRANSITION BETWEEN EXCITED STATES 1 AND 2 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.4407758359 TRANSITION ENERGY = 4.8842E+14 [1/SEC] = 16292.03 [1/CM] = 2.02 [EV] X Y Z NORM TRANSITION DIPOLE = -1.083675 0.000000 0.000000 1.083675 E*BOHR TRANSITION DIPOLE = -2.754449 0.000000 0.000000 2.754449 DEBYE OSCILLATOR STRENGTH = 0.058116 EINSTEIN COEFFICIENTS: A= 1.0290E+07 1/SEC; B= 4.7660E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.3813542595 TRANSITION ENERGY = 8.7940E+14 [1/SEC] = 29333.56 [1/CM] = 3.64 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.193400 0.193400 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.491576 0.491576 DEBYE OSCILLATOR STRENGTH = 0.003333 EINSTEIN COEFFICIENTS: A= 1.9128E+06 1/SEC; B= 1.5180E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.2969138850 TRANSITION ENERGY = 1.4350E+15 [1/SEC] = 47866.08 [1/CM] = 5.93 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 1.0971E-21 1/SEC; B= 2.0038E-21 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.5150077880 -74.1904032965 TRANSITION ENERGY = 2.1358E+15 [1/SEC] = 71242.45 [1/CM] = 8.83 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 5.2617E-21 1/SEC; B= 2.9147E-21 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 STATE MULTIPLICITY = 1 STATE ENERGY = -74.4407758359 X Y Z NORM STATE DIPOLE = 0.000000 -0.005921 0.000000 0.005921 E*BOHR STATE DIPOLE = 0.000000 -0.015050 0.000000 0.015050 DEBYE TRANSITION BETWEEN EXCITED STATES 2 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4407758359 -74.3813542595 TRANSITION ENERGY = 3.9098E+14 [1/SEC] = 13041.53 [1/CM] = 1.62 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE OSCILLATOR STRENGTH = 0.000000 EINSTEIN COEFFICIENTS: A= 3.7428E-23 1/SEC; B= 3.3798E-21 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4407758359 -74.2969138850 TRANSITION ENERGY = 9.4657E+14 [1/SEC] = 31574.05 [1/CM] = 3.91 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.141089 0.141089 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.358616 0.358616 DEBYE OSCILLATOR STRENGTH = 0.001909 EINSTEIN COEFFICIENTS: A= 1.2696E+06 1/SEC; B= 8.0788E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.4407758359 -74.1904032965 TRANSITION ENERGY = 1.6474E+15 [1/SEC] = 54950.42 [1/CM] = 6.81 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 -0.040434 0.040434 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.102774 0.102774 DEBYE OSCILLATOR STRENGTH = 0.000273 EINSTEIN COEFFICIENTS: A= 5.4965E+05 1/SEC; B= 6.6352E+05 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 STATE MULTIPLICITY = 1 STATE ENERGY = -74.3813542595 X Y Z NORM STATE DIPOLE = 0.000000 -0.376438 0.000000 0.376438 E*BOHR STATE DIPOLE = 0.000000 -0.956817 0.000000 0.956817 DEBYE TRANSITION BETWEEN EXCITED STATES 3 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.3813542595 -74.2969138850 TRANSITION ENERGY = 5.5559E+14 [1/SEC] = 18532.52 [1/CM] = 2.30 [EV] X Y Z NORM TRANSITION DIPOLE = 1.249154 0.000000 0.000000 1.249154 E*BOHR TRANSITION DIPOLE = 3.175056 0.000000 0.000000 3.175056 DEBYE OSCILLATOR STRENGTH = 0.087840 EINSTEIN COEFFICIENTS: A= 2.0124E+07 1/SEC; B= 6.3327E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.3813542595 -74.1904032965 TRANSITION ENERGY = 1.2564E+15 [1/SEC] = 41908.89 [1/CM] = 5.20 [EV] X Y Z NORM TRANSITION DIPOLE = -0.025692 0.000000 0.000000 0.025692 E*BOHR TRANSITION DIPOLE = -0.065304 0.000000 0.000000 0.065304 DEBYE OSCILLATOR STRENGTH = 0.000084 EINSTEIN COEFFICIENTS: A= 9.8445E+04 1/SEC; B= 2.6789E+05 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4 STATE MULTIPLICITY = 1 STATE ENERGY = -74.2969138850 X Y Z NORM STATE DIPOLE = 0.000000 0.003681 0.000000 0.003681 E*BOHR STATE DIPOLE = 0.000000 0.009356 0.000000 0.009356 DEBYE TRANSITION BETWEEN EXCITED STATES 4 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -74.2969138850 -74.1904032965 TRANSITION ENERGY = 7.0081E+14 [1/SEC] = 23376.37 [1/CM] = 2.90 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 -0.070656 0.000000 0.070656 E*BOHR TRANSITION DIPOLE = 0.000000 -0.179591 0.000000 0.179591 DEBYE OSCILLATOR STRENGTH = 0.000354 EINSTEIN COEFFICIENTS: A= 1.2921E+05 1/SEC; B= 2.0261E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5 STATE MULTIPLICITY = 1 STATE ENERGY = -74.1904032965 X Y Z NORM STATE DIPOLE = 0.000000 0.186241 0.000000 0.186241 E*BOHR STATE DIPOLE = 0.000000 0.473382 0.000000 0.473382 DEBYE CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 0.0000 THERE ARE 9.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. THERE ARE 1.0000 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS. -------------------- CIS NATURAL ORBITALS -------------------- 1 2 3 4 5 2.0000 2.0000 2.0000 2.0000 1.0000 1 O 1 S 0.026814 0.268618 0.866189 0.479825 -0.128350 2 O 1 S -0.036773 -0.985441 0.093278 -0.083023 0.832524 3 O 1 X 0.602724 -0.023680 -0.011791 0.000859 0.000000 4 O 1 Y 0.021657 0.387258 0.284311 -0.618009 0.732624 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.002238 6 H 2 S 0.451136 0.038456 0.122543 -0.295464 -0.775799 7 H 3 S -0.440758 0.073497 0.139990 -0.296735 -0.775799 6 7 1.0000 0.0000 1 O 1 S -0.000287 0.000000 2 O 1 S 0.001863 0.000000 3 O 1 X 0.000000 0.976485 4 O 1 Y 0.001640 0.000000 5 O 1 Z -0.999997 0.000000 6 H 2 S -0.001737 -0.808916 7 H 3 S -0.001737 0.808916 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH CIS ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 (USING THE EXPECTATION VALUE DENSITY) ----------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -119.7240495636 TWO ELECTRON ENERGY = 36.3220348670 NUCLEAR REPULSION ENERGY = 8.8870069086 ------------------ TOTAL ENERGY = -74.5150077880 ELECTRON-ELECTRON POTENTIAL ENERGY = 36.3220348670 NUCLEUS-ELECTRON POTENTIAL ENERGY = -194.4123652818 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 ------------------ TOTAL POTENTIAL ENERGY = -149.2033235062 TOTAL KINETIC ENERGY = 74.6883157182 VIRIAL RATIO (V/T) = 1.9976795844 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99888 1.99805 2 O 1 S 1.91804 1.84872 3 O 1 X 1.05644 1.08303 4 O 1 Y 1.72447 1.73065 5 O 1 Z 1.00000 1.00000 6 H 2 S 1.15109 1.16978 7 H 3 S 1.15109 1.16978 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0201711 2 -0.1611725 1.2165032 3 -0.1611725 0.0957563 1.2165032 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 7.697826 0.302174 7.660447 0.339553 2 H 1.151087 -0.151087 1.169776 -0.169776 3 H 1.151087 -0.151087 1.169776 -0.169776 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.764898 0.000000 0.764898 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 71.87% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Mar 29 22:02:55 2007 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.214967 + 0.024996 = 0.239963 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- czw mar 29 22:02:58 CEST 2007 Files used on the master node slim were: -rw-r--r-- 1 langner langner 216 2007-03-29 22:02 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F05 -rw-r--r-- 1 langner langner 180012 2007-03-29 22:02 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F08 -rw-r--r-- 1 langner langner 1243584 2007-03-29 22:02 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F10 -rw-r--r-- 1 langner langner 360 2007-03-29 22:02 /home/langner/tmp/gms-water_cis_saps/water_cis_saps.F12 Removing scratch catalog /home/langner/tmp/gms-water_cis_saps... removed directory: `/home/langner/tmp/gms-water_cis_saps' Finished with calculation. 0.0u 0.0s 0:04.34 1.6% 0+0k 0+0io 4pf+0w cclib-1.1/data/GAMESS/basicGAMESS-US/dvb_td_trplet.inp0000664000175000017500000000262312106006164022106 0ustar noelnoel00000000000000 $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE $END $SYSTEM TIMLIM=3000 MWORDS=50 $END $BASIS GBASIS=STO ngauss=3 $END $TDDFT NSTATE=5 MULT=3 $END $DATA divinylbenzene cn 1 C 6.0 -1.3939882447 0.2213755683 0.0000000000 C 6.0 1.3939882447 -0.2213755683 0.0000000000 C 6.0 -0.4919705715 1.2868407086 0.0000000000 C 6.0 0.4919705715 -1.2868407086 0.0000000000 C 6.0 0.8733456137 1.0731470812 0.0000000000 C 6.0 -0.8733456137 -1.0731470812 0.0000000000 H 1.0 -0.8715846529 2.3007508400 0.0000000000 H 1.0 0.8715846529 -2.3007508400 0.0000000000 H 1.0 1.5389282156 1.9253173698 0.0000000000 H 1.0 -1.5389282156 -1.9253173698 0.0000000000 C 6.0 2.8621079750 -0.5097799325 0.0000000000 C 6.0 -2.8621079750 0.5097799325 0.0000000000 H 1.0 3.1070578958 -1.5662206184 0.0000000000 H 1.0 -3.1070578958 1.5662206184 0.0000000000 C 6.0 3.8375160019 0.3700444858 0.0000000000 C 6.0 -3.8375160019 -0.3700444858 0.0000000000 H 1.0 3.6688910549 1.4371664215 0.0000000000 H 1.0 -3.6688910549 -1.4371664215 0.0000000000 H 1.0 4.8733853301 0.0604752833 0.0000000000 H 1.0 -4.8733853301 -0.0604752833 0.0000000000 $END cclib-1.1/data/GAMESS-UK/0000775000175000017500000000000012106006317014546 5ustar noelnoel00000000000000cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/0000775000175000017500000000000012106006317017044 5ustar noelnoel00000000000000cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.in0000664000175000017500000000266512106006202021355 0ustar noelnoel00000000000000TITLE Divinylbenzene unrestricted singlepoint CHARGE 1 MULT 2 GEOMETRY BOHR 0.1166458 -2.7143888 0.0000000 6.00 c -0.1166458 2.7143888 0.0000000 6.00 c -2.2392860 -1.4172706 0.0000000 6.00 c 2.2392860 1.4172706 0.0000000 6.00 c -2.3567551 1.2310707 0.0000000 6.00 c 2.3567551 -1.2310707 0.0000000 6.00 c -4.0009447 -2.5162963 0.0000000 1.00 h 4.0009447 2.5162963 0.0000000 1.00 h -4.2068094 2.1695281 0.0000000 1.00 h 4.2068094 -2.1695281 0.0000000 1.00 h -0.1454108 5.5477077 0.0000000 6.00 c 0.1454108 -5.5477077 0.0000000 6.00 c 1.7354085 6.4378523 0.0000000 1.00 h -1.7354085 -6.4378523 0.0000000 1.00 h -2.2010031 7.0417896 0.0000000 6.00 c 2.2010031 -7.0417896 0.0000000 6.00 c -4.1327529 6.2955339 0.0000000 1.00 h 4.1327529 -6.2955339 0.0000000 1.00 h -2.0287924 9.1061355 0.0000000 1.00 h 2.0287924 -9.1061355 0.0000000 1.00 h END IPRINT S BASIS STO3G RUNTYPE SCF SCFTYPE UHF DFT B3LYP ENTER cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt.out0000664000175000017500000072124212106006202021402 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/Tools/cclib/cclib/data/GAMESS/basicGAMESS-UK/./dvb_gopt_a.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene optimisiation >>>>> GEOMETRY ANGSTROM >>>>> -0.29126593 -1.36424454 0.00000000 6 C >>>>> -1.32704602 -0.42995272 0.00000000 6 C >>>>> -1.03575481 0.93441021 0.00000000 6 C >>>>> 0.29126593 1.36424454 0.00000000 6 C >>>>> 1.32704602 0.42995272 0.00000000 6 C >>>>> 1.03575481 -0.93441021 0.00000000 6 C >>>>> -2.37312674 -0.76885967 0.00000000 1 H >>>>> -1.85222338 1.67097105 0.00000000 1 H >>>>> 2.37312674 0.76885967 0.00000000 1 H >>>>> 1.85222338 -1.67097105 0.00000000 1 H >>>>> 0.61280896 2.87030233 0.00000000 6 C >>>>> 1.63138838 3.19801551 0.00000000 1 H >>>>> -0.61280896 -2.87030233 0.00000000 6 C >>>>> -1.63138838 -3.19801551 0.00000000 1 H >>>>> -0.38987895 3.78199526 0.00000000 6 C >>>>> -1.41038749 3.46033966 0.00000000 1 H >>>>> -0.16025589 4.82706619 0.00000000 1 H >>>>> 0.38987895 -3.78199526 0.00000000 6 C >>>>> 1.41038749 -3.46033966 0.00000000 1 H >>>>> 0.16025589 -4.82706619 0.00000000 1 H >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE OPTXYZ >>>>> SCFTYPE RHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Apr 10 2006 time 14:03:36 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS/basicGAMESS-UK/./dvb_gopt_a.pun ****************************************************************************************** * * * divinylbenzene optimisiation * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c -0.550413 -2.578048 0.000000 optimise 2 c -2.507753 -0.812493 0.000000 optimise 3 c -1.957293 1.765779 0.000000 optimise 4 c 0.550413 2.578048 0.000000 optimise 5 c 2.507753 0.812493 0.000000 optimise 6 c 1.957293 -1.765779 0.000000 optimise 7 h -4.484559 -1.452934 0.000000 optimise 8 h -3.500195 3.157677 0.000000 optimise 9 h 4.484559 1.452934 0.000000 optimise 10 h 3.500195 -3.157677 0.000000 optimise 11 c 1.158041 5.424085 0.000000 optimise 12 h 3.082877 6.043373 0.000000 optimise 13 c -1.158041 -5.424085 0.000000 optimise 14 h -3.082877 -6.043373 0.000000 optimise 15 c -0.736764 7.146935 0.000000 optimise 16 h -2.665246 6.539094 0.000000 optimise 17 h -0.302840 9.121832 0.000000 optimise 18 c 0.736764 -7.146935 0.000000 optimise 19 h 2.665246 -6.539094 0.000000 optimise 20 h 0.302840 -9.121832 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 0.0000000 -2.6361501 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 2.6361501 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 -1.3181895 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 1.3181895 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 1.3181894 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 -1.3181894 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.0823536 -2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823536 2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 -4.0823537 2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823537 -2.3572607 0.0000000 1 * * 1s * * * * * * c 6.0 0.0000000 5.5463282 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 -5.5463282 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 1.7531081 6.5538615 0.0000000 1 * * 1s * * * * * * h 1.0 -1.7531081 -6.5538615 0.0000000 1 * * 1s * * * * * * c 6.0 -2.2127642 6.8355814 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2127642 -6.8355814 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -3.9718275 5.8384818 0.0000000 1 * * 1s * * * * * * h 1.0 3.9718275 -5.8384818 0.0000000 1 * * 1s * * * * * * h 1.0 -2.2007505 8.8575525 0.0000000 1 * * 1s * * * * * * h 1.0 2.2007505 -8.8575525 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE optxyz * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** ********************************************************** * optimisation options in effect * ********************************************************** * convergence threshold in optimization run 0.001 * ********************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6359758 1--6 2.6359758 1-12 2.9101780 2--4 2.6359758 2--5 2.6359758 2-11 2.9101780 3--5 2.6363789 (1.3948984) (1.3948984) (1.5400000) (1.3948984) (1.3948984) (1.5400000) (1.3951117) 3--7 2.0779621 4--6 2.6363789 4--8 2.0779621 5--9 2.0779621 6-10 2.0779621 11-13 2.0220068 11-15 2.5609567 (1.0996103) (1.3951117) (1.0996103) (1.0996103) (1.0996103) (1.0700000) (1.3552000) 12-14 2.0220068 12-16 2.5609567 15-17 2.0220068 15-19 2.0220068 16-18 2.0220068 16-20 2.0220068 (1.0700000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--3--5 119.999317 1--3--7 119.997812 1--6--4 119.999317 1--6-10 119.997812 1-12-14 119.886525 1-12-16 120.226949 2--4--6 119.999317 2--4--8 119.997812 2--5--3 119.999317 2--5--9 119.997812 2-11-13 119.886525 2-11-15 120.226949 3--1--6 120.001366 3--1-12 119.999317 3--5--9 120.002871 4--2--5 120.001366 4--2-11 119.999317 4--6-10 120.002871 5--2-11 119.999317 5--3--7 120.002872 6--1-12 119.999317 6--4--8 120.002872 11-15-17 120.226946 11-15-19 119.886527 12-16-18 120.226946 12-16-20 119.886527 13-11-15 119.886526 14-12-16 119.886526 17-15-19 119.886527 18-16-20 119.886527 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ********************* geometry optimization ********************* convergence threshold on gradient = 0.00100 maximum number of calculations = 200 restriction distance on coordinates = 0.20000 Updating hessian with BFGS ======================================================================================================== commence scf/gradient treatment at 0.02 seconds search 0 ******************* point 0 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0000000 -2.6361501 0.0000000 6.00 c 0.0000000 2.6361501 0.0000000 6.00 c -2.2828377 -1.3181895 0.0000000 6.00 c 2.2828377 1.3181895 0.0000000 6.00 c -2.2828377 1.3181894 0.0000000 6.00 c 2.2828377 -1.3181894 0.0000000 6.00 c -4.0823536 -2.3572607 0.0000000 1.00 h 4.0823536 2.3572607 0.0000000 1.00 h -4.0823537 2.3572607 0.0000000 1.00 h 4.0823537 -2.3572607 0.0000000 1.00 h 0.0000000 5.5463282 0.0000000 6.00 c 0.0000000 -5.5463282 0.0000000 6.00 c 1.7531081 6.5538615 0.0000000 1.00 h -1.7531081 -6.5538615 0.0000000 1.00 h -2.2127642 6.8355814 0.0000000 6.00 c 2.2127642 -6.8355814 0.0000000 6.00 c -3.9718275 5.8384818 0.0000000 1.00 h 3.9718275 -5.8384818 0.0000000 1.00 h -2.2007505 8.8575525 0.0000000 1.00 h 2.2007505 -8.8575525 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6359758 1--6 2.6359758 1-12 2.9101780 2--4 2.6359758 2--5 2.6359758 2-11 2.9101780 3--5 2.6363789 (1.3948984) (1.3948984) (1.5400000) (1.3948984) (1.3948984) (1.5400000) (1.3951117) 3--7 2.0779621 4--6 2.6363789 4--8 2.0779621 5--9 2.0779621 6-10 2.0779621 11-13 2.0220068 11-15 2.5609567 (1.0996103) (1.3951117) (1.0996103) (1.0996103) (1.0996103) (1.0700000) (1.3552000) 12-14 2.0220068 12-16 2.5609567 15-17 2.0220068 15-19 2.0220068 16-18 2.0220068 16-20 2.0220068 (1.0700000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--3--5 119.999317 1--3--7 119.997812 1--6--4 119.999317 1--6-10 119.997812 1-12-14 119.886525 1-12-16 120.226949 2--4--6 119.999317 2--4--8 119.997812 2--5--3 119.999317 2--5--9 119.997812 2-11-13 119.886525 2-11-15 120.226949 3--1--6 120.001366 3--1-12 119.999317 3--5--9 120.002871 4--2--5 120.001366 4--2-11 119.999317 4--6-10 120.002871 5--2-11 119.999317 5--3--7 120.002872 6--1-12 119.999317 6--4--8 120.002872 11-15-17 120.226946 11-15-19 119.886527 12-16-18 120.226946 12-16-20 119.886527 13-11-15 119.886526 14-12-16 119.886526 17-15-19 119.886527 18-16-20 119.886527 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.25 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 450.571815164183 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.23977003 -832.81158519 -832.81158519 0.03972656 1.000 1.000 0.000000000 2 2 -382.28005040 -832.85186557 -0.04028038 0.01471916 1.000 1.000 0.000000000 3 3 -382.28903419 -832.86084935 -0.00898379 0.00864622 1.000 0.000 0.000000000 4 0 -382.29188596 -832.86370112 -0.00285177 0.00463883 0.000 0.000 0.000042540 5 1 -382.29301137 -832.86482653 -0.00112541 0.00108422 0.000 0.000 0.000004610 6 2 -382.29303457 -832.86484973 -0.00002320 0.00065011 0.000 0.000 0.000000361 7 3 -382.29303926 -832.86485443 -0.00000469 0.00014365 0.000 0.000 0.000000046 8 4 -382.29303968 -832.86485484 -0.00000041 0.00006063 0.000 0.000 0.000000005 9 5 -382.29303972 -832.86485489 -0.00000005 0.00001179 0.000 0.000 0.000000000 10 6 -382.29303973 -832.86485489 0.00000000 0.00000145 0.000 0.000 0.000000000 11 7 -382.29303973 -832.86485489 0.00000000 0.00000030 0.000 0.000 0.000000000 12 8 -382.29303973 -832.86485489 0.00000000 0.00000017 0.000 0.000 0.000000000 13 9 -382.29303973 -832.86485489 0.00000000 0.00000000 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 13 cycles at 32.87 seconds -------------- number of quadrature points 109966 integrated electron count 69.9999195470 relative error -0.11E-05 XC energy -46.8352725343 electronic energy -832.8648548895 nuclear energy 450.5718151642 total energy -382.2930397253 convergence on density 0.0000000312 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0397266 ( 6 50) (*) 0.0397266 ( 6 50) 2 0.0147192 ( 15 54) (*) 0.0147192 ( 15 54) 3 0.0086462 ( 17 48) (*) 0.0086462 ( 17 48) 4 0.0055109 ( 19 48) 0.0046388 ( 19 48) (*) 5 0.0006124 ( 29 43) 0.0010842 ( 29 43) (*) 6 0.0002363 ( 33 39) 0.0006501 ( 33 39) (*) 7 0.0000680 ( 28 39) 0.0001436 ( 35 40) (*) 8 0.0000279 ( 35 38) 0.0000606 ( 35 38) (*) 9 0.0000070 ( 18 49) 0.0000118 ( 35 40) (*) 10 0.0000007 ( 27 58) 0.0000014 ( 27 58) (*) 11 0.0000002 ( 28 37) 0.0000003 ( 28 37) (*) 12 0.0000001 ( 34 40) 0.0000002 ( 34 40) (*) 13 0.0000000 ( 35 38) 0.0000000 ( 27 58) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01895428 -272.6323 2.0000 2 1 -10.01888872 -272.6305 2.0000 3 3 -10.00682083 -272.3021 2.0000 4 1 -10.00679302 -272.3013 2.0000 5 3 -10.00593125 -272.2779 2.0000 6 1 -10.00582064 -272.2749 2.0000 7 3 -10.00528781 -272.2604 2.0000 8 1 -10.00528249 -272.2602 2.0000 9 3 -9.98812002 -271.7932 2.0000 10 1 -9.98811994 -271.7932 2.0000 11 1 -0.81821794 -22.2651 2.0000 12 3 -0.75408636 -20.5199 2.0000 13 1 -0.71840960 -19.5491 2.0000 14 3 -0.70441663 -19.1683 2.0000 15 3 -0.66893497 -18.2028 2.0000 16 1 -0.58713162 -15.9768 2.0000 17 1 -0.56109469 -15.2683 2.0000 18 3 -0.53808323 -14.6421 2.0000 19 1 -0.51385467 -13.9828 2.0000 20 1 -0.46955594 -12.7774 2.0000 21 3 -0.44232358 -12.0364 2.0000 22 3 -0.41326955 -11.2457 2.0000 23 3 -0.40115598 -10.9161 2.0000 24 1 -0.39272915 -10.6868 2.0000 25 3 -0.37541346 -10.2156 2.0000 26 1 -0.35675240 -9.7078 2.0000 27 3 -0.35105834 -9.5529 2.0000 28 2 -0.33009885 -8.9825 2.0000 29 3 -0.31617840 -8.6037 2.0000 30 1 -0.29417226 -8.0049 2.0000 31 1 -0.28529440 -7.7633 2.0000 32 4 -0.26015450 -7.0792 2.0000 33 2 -0.20994226 -5.7129 2.0000 34 4 -0.19773098 -5.3806 2.0000 35 4 -0.15671859 -4.2646 2.0000 36 2 0.04629837 1.2599 0.0000 37 2 0.09035415 2.4587 0.0000 38 4 0.10862697 2.9559 0.0000 39 2 0.17581642 4.7843 0.0000 40 4 0.27893348 7.5902 0.0000 41 1 0.32427462 8.8240 0.0000 42 3 0.34850220 9.4833 0.0000 43 3 0.36362794 9.8949 0.0000 44 1 0.39980909 10.8795 0.0000 45 3 0.41453954 11.2803 0.0000 46 1 0.41553727 11.3075 0.0000 47 3 0.43538258 11.8475 0.0000 48 1 0.45259986 12.3160 0.0000 49 3 0.49217332 13.3928 0.0000 50 1 0.50495881 13.7408 0.0000 51 1 0.54590979 14.8551 0.0000 52 3 0.56937727 15.4937 0.0000 53 1 0.58662757 15.9631 0.0000 54 3 0.61051659 16.6132 0.0000 55 3 0.64446209 17.5369 0.0000 56 1 0.65877546 17.9264 0.0000 57 1 0.67823468 18.4559 0.0000 58 3 0.71407943 19.4313 0.0000 59 1 0.79672163 21.6801 0.0000 60 3 0.81787049 22.2556 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01895428 -272.6323 1 2.000000 1 bu 2 2 - 2 1 ag -10.01888872 -272.6305 1 2.000000 1 ag 3 3 - 3 2 bu -10.00682083 -272.3021 1 2.000000 2 bu 4 4 - 4 2 ag -10.00679302 -272.3013 1 2.000000 2 ag 5 5 - 5 3 bu -10.00593125 -272.2779 1 2.000000 3 bu 6 6 - 6 3 ag -10.00582064 -272.2749 1 2.000000 3 ag 7 7 - 7 4 bu -10.00528781 -272.2604 1 2.000000 4 bu 8 8 - 8 4 ag -10.00528249 -272.2602 1 2.000000 4 ag 9 9 - 10 1 e? -9.98812002 -271.7932 2 4.000000 5 ag 5 bu 10 11 - 11 6 ag -0.81821794 -22.2651 1 2.000000 6 ag 11 12 - 12 6 bu -0.75408636 -20.5199 1 2.000000 6 bu 12 13 - 13 7 ag -0.71840960 -19.5491 1 2.000000 7 ag 13 14 - 14 7 bu -0.70441663 -19.1683 1 2.000000 7 bu 14 15 - 15 8 bu -0.66893497 -18.2028 1 2.000000 8 bu 15 16 - 16 8 ag -0.58713162 -15.9768 1 2.000000 8 ag 16 17 - 17 9 ag -0.56109469 -15.2683 1 2.000000 9 ag 17 18 - 18 9 bu -0.53808323 -14.6421 1 2.000000 9 bu 18 19 - 19 10 ag -0.51385467 -13.9828 1 2.000000 10 ag 19 20 - 20 11 ag -0.46955594 -12.7774 1 2.000000 11 ag 20 21 - 21 10 bu -0.44232358 -12.0364 1 2.000000 10 bu 21 22 - 22 11 bu -0.41326955 -11.2457 1 2.000000 11 bu 22 23 - 23 12 bu -0.40115598 -10.9161 1 2.000000 12 bu 23 24 - 24 12 ag -0.39272915 -10.6868 1 2.000000 12 ag 24 25 - 25 13 bu -0.37541346 -10.2156 1 2.000000 13 bu 25 26 - 26 13 ag -0.35675240 -9.7078 1 2.000000 13 ag 26 27 - 27 14 bu -0.35105834 -9.5529 1 2.000000 14 bu 27 28 - 28 1 au -0.33009885 -8.9825 1 2.000000 1 au 28 29 - 29 15 bu -0.31617840 -8.6037 1 2.000000 15 bu 29 30 - 30 14 ag -0.29417226 -8.0049 1 2.000000 14 ag 30 31 - 31 15 ag -0.28529440 -7.7633 1 2.000000 15 ag 31 32 - 32 1 bg -0.26015450 -7.0792 1 2.000000 1 bg 32 33 - 33 2 au -0.20994226 -5.7129 1 2.000000 2 au 33 34 - 34 2 bg -0.19773098 -5.3806 1 2.000000 2 bg 34 35 - 35 3 bg -0.15671859 -4.2646 1 2.000000 3 bg 35 36 - 36 3 au 0.04629837 1.2599 1 0.000000 3 au 36 37 - 37 4 au 0.09035415 2.4587 1 0.000000 4 au 37 38 - 38 4 bg 0.10862697 2.9559 1 0.000000 4 bg 38 39 - 39 5 au 0.17581642 4.7843 1 0.000000 5 au 39 40 - 40 5 bg 0.27893348 7.5902 1 0.000000 5 bg 40 41 - 41 16 ag 0.32427462 8.8240 1 0.000000 16 ag 41 42 - 42 16 bu 0.34850220 9.4833 1 0.000000 16 bu 42 43 - 43 17 bu 0.36362794 9.8949 1 0.000000 17 bu 43 44 - 44 17 ag 0.39980909 10.8795 1 0.000000 17 ag 44 45 - 45 18 bu 0.41453954 11.2803 1 0.000000 18 bu 45 46 - 46 18 ag 0.41553727 11.3075 1 0.000000 18 ag 46 47 - 47 19 bu 0.43538258 11.8475 1 0.000000 19 bu 47 48 - 48 19 ag 0.45259986 12.3160 1 0.000000 19 ag 48 49 - 49 20 bu 0.49217332 13.3928 1 0.000000 20 bu 49 50 - 50 20 ag 0.50495881 13.7408 1 0.000000 20 ag 50 51 - 51 21 ag 0.54590979 14.8551 1 0.000000 21 ag 51 52 - 52 21 bu 0.56937727 15.4937 1 0.000000 21 bu 52 53 - 53 22 ag 0.58662757 15.9631 1 0.000000 22 ag 53 54 - 54 22 bu 0.61051659 16.6132 1 0.000000 22 bu 54 55 - 55 23 bu 0.64446209 17.5369 1 0.000000 23 bu 55 56 - 56 23 ag 0.65877546 17.9264 1 0.000000 23 ag 56 57 - 57 24 ag 0.67823468 18.4559 1 0.000000 24 ag 57 58 - 58 24 bu 0.71407943 19.4313 1 0.000000 24 bu 58 59 - 59 25 ag 0.79672163 21.6801 1 0.000000 25 ag 59 60 - 60 25 bu 0.81787049 22.2556 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0190 -10.0189 -10.0068 -10.0068 -10.0059 -10.0058 -10.0053 -10.0053 -9.9881 -9.9881 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6994 0.6994 0.0244 -0.0104 -0.0096 0.0240 0.0270 -0.0292 -0.0005 -0.0005 2 1 c s 0.0318 0.0316 -0.0080 0.0027 0.0034 -0.0071 -0.0041 0.0045 -0.0002 -0.0002 3 1 c x 0.0000 0.0000 0.0021 -0.0052 0.0049 -0.0019 -0.0001 0.0002 0.0000 0.0000 4 1 c y 0.0015 0.0011 -0.0031 0.0012 0.0014 -0.0033 0.0040 -0.0037 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6994 0.6994 -0.0244 -0.0104 0.0096 0.0240 -0.0270 -0.0292 0.0005 -0.0005 7 2 c s -0.0318 0.0316 0.0080 0.0027 -0.0034 -0.0071 0.0041 0.0045 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0.0325 -0.0056 -0.0909 0.0001 -0.0481 0.0010 0.0000 -0.0272 0.0118 42 12 c x 0.1725 -0.0528 0.0769 -0.2605 -0.0009 0.2258 -0.2957 0.0000 -0.0827 -0.1020 43 12 c y 0.1404 -0.0273 -0.1561 0.0265 -0.1148 0.0073 0.1009 0.0000 -0.2592 0.0425 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1516 0.0000 0.0000 45 13 h s 0.1289 -0.0744 -0.0131 0.1334 -0.0426 -0.2089 -0.1974 0.0000 -0.1977 0.1001 46 14 h s -0.1289 0.0744 0.0131 0.1334 0.0426 -0.2089 0.1974 0.0000 0.1977 0.1001 47 15 c s -0.0134 -0.0137 -0.0052 0.0075 -0.0095 -0.0080 -0.0200 0.0000 0.0062 0.0050 48 15 c s 0.0482 0.0460 0.0259 -0.0131 0.0375 0.0203 0.0558 0.0000 -0.0181 -0.0123 49 15 c x 0.0139 0.0481 -0.1940 -0.1264 -0.1054 0.2689 0.2652 0.0000 0.0865 -0.1420 50 15 c y 0.2590 0.1073 -0.0634 0.3136 -0.0450 0.1512 -0.1352 0.0000 0.2251 0.0077 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0811 0.0000 0.0000 52 16 c s 0.0134 0.0137 0.0052 0.0075 0.0095 -0.0080 0.0200 0.0000 -0.0062 0.0050 53 16 c s -0.0482 -0.0460 -0.0259 -0.0131 -0.0375 0.0203 -0.0558 0.0000 0.0181 -0.0123 54 16 c x 0.0139 0.0481 -0.1940 0.1264 -0.1054 -0.2689 0.2652 0.0000 0.0865 0.1420 55 16 c y 0.2590 0.1073 -0.0634 -0.3136 -0.0450 -0.1512 -0.1352 0.0000 0.2251 -0.0077 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0811 0.0000 0.0000 57 17 h s -0.0801 -0.0920 0.1692 -0.0190 0.0791 -0.2792 -0.1343 0.0000 -0.1981 0.0752 58 18 h s 0.0801 0.0920 -0.1692 -0.0190 -0.0791 -0.2792 0.1343 0.0000 0.1981 0.0752 59 19 h s 0.2101 0.1064 -0.0417 0.2557 -0.0217 0.1541 -0.0972 0.0000 0.2283 0.0014 60 20 h s -0.2101 -0.1064 0.0417 0.2557 0.0217 0.1541 0.0972 0.0000 -0.2283 0.0014 -0.2853 -0.2602 -0.2099 -0.1977 -0.1567 0.0463 0.0904 0.1086 0.1758 0.2789 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.2871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 0.3578 -0.0125 -0.0178 -0.3768 -0.4322 0.0389 0.0152 0.5080 0.5481 6 2 c s -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.2871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3578 -0.0125 0.0178 0.3768 -0.4322 0.0389 -0.0152 0.5080 -0.5481 11 3 c s -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1374 -0.1627 -0.4691 -0.2028 0.2183 -0.5878 -0.2100 -0.1836 -0.4810 16 4 c s -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1374 -0.1627 0.4691 0.2028 0.2183 -0.5878 0.2100 -0.1836 0.4810 21 5 c s -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.2670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1495 -0.1553 -0.4511 0.2369 0.2832 0.5497 0.2011 -0.2159 0.4828 26 6 c s -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.2670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1495 -0.1553 0.4511 -0.2369 0.2832 0.5497 -0.2011 -0.2159 -0.4828 31 7 h s -0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.1059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3646 0.4223 0.0007 -0.2441 -0.2848 -0.0001 -0.5361 -0.5105 0.2516 40 12 c s -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.1059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3646 0.4223 -0.0007 0.2441 -0.2848 -0.0001 0.5361 -0.5105 -0.2516 45 13 h s -0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2685 0.4260 -0.0133 -0.3952 0.4544 -0.0223 0.5318 0.3652 -0.1307 52 16 c s 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2685 0.4260 0.0133 0.3952 0.4544 -0.0223 -0.5318 0.3652 0.1307 57 17 h s -0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 32.87 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 32.87 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0048232 -0.0048232 0.0204812 -0.0204812 0.0195522 -0.0195522 -0.0013825 0.0013825 e/y 0.0543665 -0.0543665 -0.0039819 0.0039819 0.0063623 -0.0063623 -0.0002009 0.0002009 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0022189 0.0022189 0.0484361 -0.0484361 -0.0245526 0.0245526 -0.0414353 0.0414353 e/y 0.0043799 -0.0043799 0.0274127 -0.0274127 -0.0071854 0.0071854 0.0142159 -0.0142159 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0202585 -0.0202585 0.0051603 -0.0051603 e/y 0.0023586 -0.0023586 -0.0220617 0.0220617 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 44.06 seconds nserch update npts func gnorm alpha icode 0 0 0 -382.29303973 0.14466099 0.00000 2 previous energy 0.00000000 convergence -382.29303973 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0000000 -2.6361501 0.0000000 0.0048232 0.0543665 0.0000000 2 c 6.0 0.0000000 2.6361501 0.0000000 -0.0048232 -0.0543665 0.0000000 3 c 6.0 -2.2828377 -1.3181895 0.0000000 0.0204812 -0.0039819 0.0000000 4 c 6.0 2.2828377 1.3181895 0.0000000 -0.0204812 0.0039819 0.0000000 5 c 6.0 -2.2828377 1.3181894 0.0000000 0.0195522 0.0063623 0.0000000 6 c 6.0 2.2828377 -1.3181894 0.0000000 -0.0195522 -0.0063623 0.0000000 7 h 1.0 -4.0823536 -2.3572607 0.0000000 -0.0013825 -0.0002009 0.0000000 8 h 1.0 4.0823536 2.3572607 0.0000000 0.0013825 0.0002009 0.0000000 9 h 1.0 -4.0823537 2.3572607 0.0000000 -0.0022189 0.0043799 0.0000000 10 h 1.0 4.0823537 -2.3572607 0.0000000 0.0022189 -0.0043799 0.0000000 11 c 6.0 0.0000000 5.5463282 0.0000000 0.0484361 0.0274127 0.0000000 12 c 6.0 0.0000000 -5.5463282 0.0000000 -0.0484361 -0.0274127 0.0000000 13 h 1.0 1.7531081 6.5538615 0.0000000 -0.0245526 -0.0071854 0.0000000 14 h 1.0 -1.7531081 -6.5538615 0.0000000 0.0245526 0.0071854 0.0000000 15 c 6.0 -2.2127642 6.8355814 0.0000000 -0.0414353 0.0142159 0.0000000 16 c 6.0 2.2127642 -6.8355814 0.0000000 0.0414353 -0.0142159 0.0000000 17 h 1.0 -3.9718275 5.8384818 0.0000000 0.0202585 0.0023586 0.0000000 18 h 1.0 3.9718275 -5.8384818 0.0000000 -0.0202585 -0.0023586 0.0000000 19 h 1.0 -2.2007505 8.8575525 0.0000000 0.0051603 -0.0220617 0.0000000 20 h 1.0 2.2007505 -8.8575525 0.0000000 -0.0051603 0.0220617 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0543665 ( tolg = 0.0010000 ) previous largest component 0.0000000 ======================================================================================================== commence scf/gradient treatment at 44.06 seconds search 1 ******************* point 1 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0048232 -2.6905167 0.0000000 6.00 c 0.0048232 2.6905167 0.0000000 6.00 c -2.3033189 -1.3142075 0.0000000 6.00 c 2.3033189 1.3142075 0.0000000 6.00 c -2.3023899 1.3118272 0.0000000 6.00 c 2.3023899 -1.3118272 0.0000000 6.00 c -4.0809711 -2.3570599 0.0000000 1.00 h 4.0809711 2.3570599 0.0000000 1.00 h -4.0801348 2.3528808 0.0000000 1.00 h 4.0801348 -2.3528808 0.0000000 1.00 h -0.0484361 5.5189155 0.0000000 6.00 c 0.0484361 -5.5189155 0.0000000 6.00 c 1.7776607 6.5610468 0.0000000 1.00 h -1.7776607 -6.5610468 0.0000000 1.00 h -2.1713289 6.8213654 0.0000000 6.00 c 2.1713289 -6.8213654 0.0000000 6.00 c -3.9920860 5.8361231 0.0000000 1.00 h 3.9920860 -5.8361231 0.0000000 1.00 h -2.2059108 8.8796142 0.0000000 1.00 h 2.2059108 -8.8796142 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 71.16 seconds -------------- number of quadrature points 109974 integrated electron count 69.9998379188 relative error -0.23E-05 XC energy -46.8277444392 electronic energy -832.8946729243 nuclear energy 450.5944725637 total energy -382.3002003605 convergence on density 0.0000000928 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0039213 0.0039213 -0.0029794 0.0029794 -0.0078042 0.0078042 0.0061354 -0.0061354 e/y -0.0002805 0.0002805 0.0103740 -0.0103740 -0.0058897 0.0058897 0.0024970 -0.0024970 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0052832 -0.0052832 -0.0349230 0.0349230 0.0055023 -0.0055023 0.0289521 -0.0289521 e/y 0.0014428 -0.0014428 0.0087442 -0.0087442 0.0099508 -0.0099508 -0.0151727 0.0151727 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0019141 -0.0019141 0.0010775 -0.0010775 e/y -0.0072919 0.0072919 -0.0050212 0.0050212 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 1 1 1 -382.30020036 0.07587401 1.00000 1 previous energy -382.29303973 convergence -0.00716064 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0048232 -2.6905167 0.0000000 -0.0039213 -0.0002805 0.0000000 2 c 6.0 0.0048232 2.6905167 0.0000000 0.0039213 0.0002805 0.0000000 3 c 6.0 -2.3033189 -1.3142075 0.0000000 -0.0029794 0.0103740 0.0000000 4 c 6.0 2.3033189 1.3142075 0.0000000 0.0029794 -0.0103740 0.0000000 5 c 6.0 -2.3023899 1.3118272 0.0000000 -0.0078042 -0.0058897 0.0000000 6 c 6.0 2.3023899 -1.3118272 0.0000000 0.0078042 0.0058897 0.0000000 7 h 1.0 -4.0809711 -2.3570599 0.0000000 0.0061354 0.0024970 0.0000000 8 h 1.0 4.0809711 2.3570599 0.0000000 -0.0061354 -0.0024970 0.0000000 9 h 1.0 -4.0801348 2.3528808 0.0000000 0.0052832 0.0014428 0.0000000 10 h 1.0 4.0801348 -2.3528808 0.0000000 -0.0052832 -0.0014428 0.0000000 11 c 6.0 -0.0484361 5.5189155 0.0000000 -0.0349230 0.0087442 0.0000000 12 c 6.0 0.0484361 -5.5189155 0.0000000 0.0349230 -0.0087442 0.0000000 13 h 1.0 1.7776607 6.5610468 0.0000000 0.0055023 0.0099508 0.0000000 14 h 1.0 -1.7776607 -6.5610468 0.0000000 -0.0055023 -0.0099508 0.0000000 15 c 6.0 -2.1713289 6.8213654 0.0000000 0.0289521 -0.0151727 0.0000000 16 c 6.0 2.1713289 -6.8213654 0.0000000 -0.0289521 0.0151727 0.0000000 17 h 1.0 -3.9920860 5.8361231 0.0000000 0.0019141 -0.0072919 0.0000000 18 h 1.0 3.9920860 -5.8361231 0.0000000 -0.0019141 0.0072919 0.0000000 19 h 1.0 -2.2059108 8.8796142 0.0000000 0.0010775 -0.0050212 0.0000000 20 h 1.0 2.2059108 -8.8796142 0.0000000 -0.0010775 0.0050212 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0349230 ( tolg = 0.0010000 ) previous largest component 0.0543665 ======================================================================================================== commence scf/gradient treatment at 82.39 seconds search 2 ******************* point 2 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0023322 -2.6958842 0.0000000 6.00 c 0.0023322 2.6958842 0.0000000 6.00 c -2.3031525 -1.3216987 0.0000000 6.00 c 2.3031525 1.3216987 0.0000000 6.00 c -2.2984540 1.3156592 0.0000000 6.00 c 2.2984540 -1.3156592 0.0000000 6.00 c -4.0855014 -2.3589407 0.0000000 1.00 h 4.0855014 2.3589407 0.0000000 1.00 h -4.0839303 2.3513325 0.0000000 1.00 h 4.0839303 -2.3513325 0.0000000 1.00 h -0.0268139 5.5094425 0.0000000 6.00 c 0.0268139 -5.5094425 0.0000000 6.00 c 1.7759911 6.5542068 0.0000000 1.00 h -1.7759911 -6.5542068 0.0000000 1.00 h -2.1891228 6.8314604 0.0000000 6.00 c 2.1891228 -6.8314604 0.0000000 6.00 c -3.9956233 5.8414339 0.0000000 1.00 h 3.9956233 -5.8414339 0.0000000 1.00 h -2.2072611 8.8857027 0.0000000 1.00 h 2.2072611 -8.8857027 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 109.99 seconds -------------- number of quadrature points 109975 integrated electron count 69.9998198175 relative error -0.26E-05 XC energy -46.8175818858 electronic energy -832.3762530579 nuclear energy 450.0741852834 total energy -382.3020677745 convergence on density 0.0000000836 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0008553 -0.0008553 -0.0032163 0.0032163 -0.0030181 0.0030181 0.0054606 -0.0054606 e/y -0.0025929 0.0025929 0.0026681 -0.0026681 0.0003788 -0.0003788 0.0023471 -0.0023471 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0036856 -0.0036856 0.0014544 -0.0014544 -0.0011209 0.0011209 -0.0028317 0.0028317 e/y 0.0020381 -0.0020381 -0.0077149 0.0077149 0.0067689 -0.0067689 0.0004743 -0.0004743 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0056708 -0.0056708 0.0017141 -0.0017141 e/y -0.0055579 0.0055579 -0.0068546 0.0068546 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 2 2 2 -382.30206777 0.02518570 1.00000 1 previous energy -382.30020036 convergence -0.00186741 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0023322 -2.6958842 0.0000000 0.0008553 -0.0025929 0.0000000 2 c 6.0 0.0023322 2.6958842 0.0000000 -0.0008553 0.0025929 0.0000000 3 c 6.0 -2.3031525 -1.3216987 0.0000000 -0.0032163 0.0026681 0.0000000 4 c 6.0 2.3031525 1.3216987 0.0000000 0.0032163 -0.0026681 0.0000000 5 c 6.0 -2.2984540 1.3156592 0.0000000 -0.0030181 0.0003788 0.0000000 6 c 6.0 2.2984540 -1.3156592 0.0000000 0.0030181 -0.0003788 0.0000000 7 h 1.0 -4.0855014 -2.3589407 0.0000000 0.0054606 0.0023471 0.0000000 8 h 1.0 4.0855014 2.3589407 0.0000000 -0.0054606 -0.0023471 0.0000000 9 h 1.0 -4.0839303 2.3513325 0.0000000 0.0036856 0.0020381 0.0000000 10 h 1.0 4.0839303 -2.3513325 0.0000000 -0.0036856 -0.0020381 0.0000000 11 c 6.0 -0.0268139 5.5094425 0.0000000 0.0014544 -0.0077149 0.0000000 12 c 6.0 0.0268139 -5.5094425 0.0000000 -0.0014544 0.0077149 0.0000000 13 h 1.0 1.7759911 6.5542068 0.0000000 -0.0011209 0.0067689 0.0000000 14 h 1.0 -1.7759911 -6.5542068 0.0000000 0.0011209 -0.0067689 0.0000000 15 c 6.0 -2.1891228 6.8314604 0.0000000 -0.0028317 0.0004743 0.0000000 16 c 6.0 2.1891228 -6.8314604 0.0000000 0.0028317 -0.0004743 0.0000000 17 h 1.0 -3.9956233 5.8414339 0.0000000 0.0056708 -0.0055579 0.0000000 18 h 1.0 3.9956233 -5.8414339 0.0000000 -0.0056708 0.0055579 0.0000000 19 h 1.0 -2.2072611 8.8857027 0.0000000 0.0017141 -0.0068546 0.0000000 20 h 1.0 2.2072611 -8.8857027 0.0000000 -0.0017141 0.0068546 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0077149 ( tolg = 0.0010000 ) previous largest component 0.0349230 ======================================================================================================== commence scf/gradient treatment at 121.19 seconds search 3 ******************* point 3 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0027915 -2.6943324 0.0000000 6.00 c 0.0027915 2.6943324 0.0000000 6.00 c -2.2999021 -1.3257050 0.0000000 6.00 c 2.2999021 1.3257050 0.0000000 6.00 c -2.2947527 1.3159133 0.0000000 6.00 c 2.2947527 -1.3159133 0.0000000 6.00 c -4.0918583 -2.3616628 0.0000000 1.00 h 4.0918583 2.3616628 0.0000000 1.00 h -4.0883440 2.3489690 0.0000000 1.00 h 4.0883440 -2.3489690 0.0000000 1.00 h -0.0247219 5.5156045 0.0000000 6.00 c 0.0247219 -5.5156045 0.0000000 6.00 c 1.7769257 6.5461329 0.0000000 1.00 h -1.7769257 -6.5461329 0.0000000 1.00 h -2.1891691 6.8326727 0.0000000 6.00 c 2.1891691 -6.8326727 0.0000000 6.00 c -4.0020918 5.8480218 0.0000000 1.00 h 4.0020918 -5.8480218 0.0000000 1.00 h -2.2092617 8.8938267 0.0000000 1.00 h 2.2092617 -8.8938267 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 146.30 seconds -------------- number of quadrature points 109974 integrated electron count 69.9998243025 relative error -0.25E-05 XC energy -46.8142644579 electronic energy -832.2600383163 nuclear energy 449.9574695262 total energy -382.3025687900 convergence on density 0.0000000620 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0000337 0.0000337 0.0017760 -0.0017760 0.0008052 -0.0008052 0.0024278 -0.0024278 e/y 0.0019965 -0.0019965 0.0005959 -0.0005959 0.0018555 -0.0018555 0.0009002 -0.0009002 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0014026 -0.0014026 0.0046540 -0.0046540 -0.0035668 0.0035668 -0.0018698 0.0018698 e/y 0.0029403 -0.0029403 -0.0025428 0.0025428 0.0044826 -0.0044826 -0.0031180 0.0031180 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0041735 -0.0041735 0.0015684 -0.0015684 e/y -0.0055386 0.0055386 -0.0039584 0.0039584 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 3 3 3 -382.30256879 0.01840037 1.00000 1 previous energy -382.30206777 convergence -0.00050102 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0027915 -2.6943324 0.0000000 -0.0000337 0.0019965 0.0000000 2 c 6.0 0.0027915 2.6943324 0.0000000 0.0000337 -0.0019965 0.0000000 3 c 6.0 -2.2999021 -1.3257050 0.0000000 0.0017760 0.0005959 0.0000000 4 c 6.0 2.2999021 1.3257050 0.0000000 -0.0017760 -0.0005959 0.0000000 5 c 6.0 -2.2947527 1.3159133 0.0000000 0.0008052 0.0018555 0.0000000 6 c 6.0 2.2947527 -1.3159133 0.0000000 -0.0008052 -0.0018555 0.0000000 7 h 1.0 -4.0918583 -2.3616628 0.0000000 0.0024278 0.0009002 0.0000000 8 h 1.0 4.0918583 2.3616628 0.0000000 -0.0024278 -0.0009002 0.0000000 9 h 1.0 -4.0883440 2.3489690 0.0000000 0.0014026 0.0029403 0.0000000 10 h 1.0 4.0883440 -2.3489690 0.0000000 -0.0014026 -0.0029403 0.0000000 11 c 6.0 -0.0247219 5.5156045 0.0000000 0.0046540 -0.0025428 0.0000000 12 c 6.0 0.0247219 -5.5156045 0.0000000 -0.0046540 0.0025428 0.0000000 13 h 1.0 1.7769257 6.5461329 0.0000000 -0.0035668 0.0044826 0.0000000 14 h 1.0 -1.7769257 -6.5461329 0.0000000 0.0035668 -0.0044826 0.0000000 15 c 6.0 -2.1891691 6.8326727 0.0000000 -0.0018698 -0.0031180 0.0000000 16 c 6.0 2.1891691 -6.8326727 0.0000000 0.0018698 0.0031180 0.0000000 17 h 1.0 -4.0020918 5.8480218 0.0000000 0.0041735 -0.0055386 0.0000000 18 h 1.0 4.0020918 -5.8480218 0.0000000 -0.0041735 0.0055386 0.0000000 19 h 1.0 -2.2092617 8.8938267 0.0000000 0.0015684 -0.0039584 0.0000000 20 h 1.0 2.2092617 -8.8938267 0.0000000 -0.0015684 0.0039584 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0055386 ( tolg = 0.0010000 ) previous largest component 0.0077149 ======================================================================================================== commence scf/gradient treatment at 157.53 seconds search 4 ******************* point 4 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0025400 -2.6991555 0.0000000 6.00 c 0.0025400 2.6991555 0.0000000 6.00 c -2.3002592 -1.3334743 0.0000000 6.00 c 2.3002592 1.3334743 0.0000000 6.00 c -2.2914833 1.3134576 0.0000000 6.00 c 2.2914833 -1.3134576 0.0000000 6.00 c -4.1050691 -2.3670228 0.0000000 1.00 h 4.1050691 2.3670228 0.0000000 1.00 h -4.0971153 2.3398588 0.0000000 1.00 h 4.0971153 -2.3398588 0.0000000 1.00 h -0.0261561 5.5242261 0.0000000 6.00 c 0.0261561 -5.5242261 0.0000000 6.00 c 1.7850929 6.5262450 0.0000000 1.00 h -1.7850929 -6.5262450 0.0000000 1.00 h -2.1901561 6.8432029 0.0000000 6.00 c 2.1901561 -6.8432029 0.0000000 6.00 c -4.0190139 5.8680664 0.0000000 1.00 h 4.0190139 -5.8680664 0.0000000 1.00 h -2.2151242 8.9129024 0.0000000 1.00 h 2.2151242 -8.9129024 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 182.48 seconds -------------- number of quadrature points 109996 integrated electron count 69.9998240628 relative error -0.25E-05 XC energy -46.8044616437 electronic energy -831.7196140435 nuclear energy 449.4162329790 total energy -382.3033810645 convergence on density 0.0000001086 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0012567 0.0012567 0.0048735 -0.0048735 0.0042161 -0.0042161 -0.0014101 0.0014101 e/y 0.0025942 -0.0025942 -0.0007538 0.0007538 0.0024783 -0.0024783 -0.0008955 0.0008955 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0014153 0.0014153 0.0068038 -0.0068038 -0.0046632 0.0046632 0.0011864 -0.0011864 e/y 0.0036766 -0.0036766 0.0012481 -0.0012481 0.0017686 -0.0017686 -0.0056522 0.0056522 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0001459 -0.0001459 0.0008393 -0.0008393 e/y -0.0062277 0.0062277 -0.0004796 0.0004796 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 4 4 4 -382.30338106 0.02100825 1.00000 1 previous energy -382.30256879 convergence -0.00081227 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0025400 -2.6991555 0.0000000 -0.0012567 0.0025942 0.0000000 2 c 6.0 0.0025400 2.6991555 0.0000000 0.0012567 -0.0025942 0.0000000 3 c 6.0 -2.3002592 -1.3334743 0.0000000 0.0048735 -0.0007538 0.0000000 4 c 6.0 2.3002592 1.3334743 0.0000000 -0.0048735 0.0007538 0.0000000 5 c 6.0 -2.2914833 1.3134576 0.0000000 0.0042161 0.0024783 0.0000000 6 c 6.0 2.2914833 -1.3134576 0.0000000 -0.0042161 -0.0024783 0.0000000 7 h 1.0 -4.1050691 -2.3670228 0.0000000 -0.0014101 -0.0008955 0.0000000 8 h 1.0 4.1050691 2.3670228 0.0000000 0.0014101 0.0008955 0.0000000 9 h 1.0 -4.0971153 2.3398588 0.0000000 -0.0014153 0.0036766 0.0000000 10 h 1.0 4.0971153 -2.3398588 0.0000000 0.0014153 -0.0036766 0.0000000 11 c 6.0 -0.0261561 5.5242261 0.0000000 0.0068038 0.0012481 0.0000000 12 c 6.0 0.0261561 -5.5242261 0.0000000 -0.0068038 -0.0012481 0.0000000 13 h 1.0 1.7850929 6.5262450 0.0000000 -0.0046632 0.0017686 0.0000000 14 h 1.0 -1.7850929 -6.5262450 0.0000000 0.0046632 -0.0017686 0.0000000 15 c 6.0 -2.1901561 6.8432029 0.0000000 0.0011864 -0.0056522 0.0000000 16 c 6.0 2.1901561 -6.8432029 0.0000000 -0.0011864 0.0056522 0.0000000 17 h 1.0 -4.0190139 5.8680664 0.0000000 0.0001459 -0.0062277 0.0000000 18 h 1.0 4.0190139 -5.8680664 0.0000000 -0.0001459 0.0062277 0.0000000 19 h 1.0 -2.2151242 8.9129024 0.0000000 0.0008393 -0.0004796 0.0000000 20 h 1.0 2.2151242 -8.9129024 0.0000000 -0.0008393 0.0004796 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0068038 ( tolg = 0.0010000 ) previous largest component 0.0055386 ======================================================================================================== commence scf/gradient treatment at 193.73 seconds search 5 ******************* point 5 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0002361 -2.7066279 0.0000000 6.00 c 0.0002361 2.7066279 0.0000000 6.00 c -2.3054025 -1.3447431 0.0000000 6.00 c 2.3054025 1.3447431 0.0000000 6.00 c -2.2915193 1.3076344 0.0000000 6.00 c 2.2915193 -1.3076344 0.0000000 6.00 c -4.1220950 -2.3735125 0.0000000 1.00 h 4.1220950 2.3735125 0.0000000 1.00 h -4.1078563 2.3220748 0.0000000 1.00 h 4.1078563 -2.3220748 0.0000000 1.00 h -0.0349818 5.5357884 0.0000000 6.00 c 0.0349818 -5.5357884 0.0000000 6.00 c 1.8016948 6.4951509 0.0000000 1.00 h -1.8016948 -6.4951509 0.0000000 1.00 h -2.1954746 6.8651811 0.0000000 6.00 c 2.1954746 -6.8651811 0.0000000 6.00 c -4.0420170 5.9057824 0.0000000 1.00 h 4.0420170 -5.9057824 0.0000000 1.00 h -2.2243102 8.9411082 0.0000000 1.00 h 2.2243102 -8.9411082 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 218.66 seconds -------------- number of quadrature points 110045 integrated electron count 69.9998103334 relative error -0.27E-05 XC energy -46.7902133284 electronic energy -830.7348417205 nuclear energy 448.4305575998 total energy -382.3042841207 convergence on density 0.0000000357 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0028430 0.0028430 0.0042380 -0.0042380 0.0049298 -0.0049298 -0.0045816 0.0045816 e/y 0.0012126 -0.0012126 -0.0017646 0.0017646 0.0030607 -0.0030607 -0.0020167 0.0020167 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0029360 0.0029360 0.0057485 -0.0057485 -0.0024247 0.0024247 0.0028938 -0.0028938 e/y 0.0031836 -0.0031836 0.0037111 -0.0037111 -0.0004656 0.0004656 -0.0064076 0.0064076 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0033912 0.0033912 -0.0002838 0.0002838 e/y -0.0062079 0.0062079 0.0019596 -0.0019596 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 5 5 5 -382.30428412 0.02299637 1.00000 1 previous energy -382.30338106 convergence -0.00090306 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0002361 -2.7066279 0.0000000 -0.0028430 0.0012126 0.0000000 2 c 6.0 0.0002361 2.7066279 0.0000000 0.0028430 -0.0012126 0.0000000 3 c 6.0 -2.3054025 -1.3447431 0.0000000 0.0042380 -0.0017646 0.0000000 4 c 6.0 2.3054025 1.3447431 0.0000000 -0.0042380 0.0017646 0.0000000 5 c 6.0 -2.2915193 1.3076344 0.0000000 0.0049298 0.0030607 0.0000000 6 c 6.0 2.2915193 -1.3076344 0.0000000 -0.0049298 -0.0030607 0.0000000 7 h 1.0 -4.1220950 -2.3735125 0.0000000 -0.0045816 -0.0020167 0.0000000 8 h 1.0 4.1220950 2.3735125 0.0000000 0.0045816 0.0020167 0.0000000 9 h 1.0 -4.1078563 2.3220748 0.0000000 -0.0029360 0.0031836 0.0000000 10 h 1.0 4.1078563 -2.3220748 0.0000000 0.0029360 -0.0031836 0.0000000 11 c 6.0 -0.0349818 5.5357884 0.0000000 0.0057485 0.0037111 0.0000000 12 c 6.0 0.0349818 -5.5357884 0.0000000 -0.0057485 -0.0037111 0.0000000 13 h 1.0 1.8016948 6.4951509 0.0000000 -0.0024247 -0.0004656 0.0000000 14 h 1.0 -1.8016948 -6.4951509 0.0000000 0.0024247 0.0004656 0.0000000 15 c 6.0 -2.1954746 6.8651811 0.0000000 0.0028938 -0.0064076 0.0000000 16 c 6.0 2.1954746 -6.8651811 0.0000000 -0.0028938 0.0064076 0.0000000 17 h 1.0 -4.0420170 5.9057824 0.0000000 -0.0033912 -0.0062079 0.0000000 18 h 1.0 4.0420170 -5.9057824 0.0000000 0.0033912 0.0062079 0.0000000 19 h 1.0 -2.2243102 8.9411082 0.0000000 -0.0002838 0.0019596 0.0000000 20 h 1.0 2.2243102 -8.9411082 0.0000000 0.0002838 -0.0019596 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0064076 ( tolg = 0.0010000 ) previous largest component 0.0068038 ======================================================================================================== commence scf/gradient treatment at 229.81 seconds search 6 ******************* point 6 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0048550 -2.7109337 0.0000000 6.00 c -0.0048550 2.7109337 0.0000000 6.00 c -2.3108824 -1.3524630 0.0000000 6.00 c 2.3108824 1.3524630 0.0000000 6.00 c -2.2948813 1.2998204 0.0000000 6.00 c 2.2948813 -1.2998204 0.0000000 6.00 c -4.1314724 -2.3770550 0.0000000 1.00 h 4.1314724 2.3770550 0.0000000 1.00 h -4.1142349 2.3049214 0.0000000 1.00 h 4.1142349 -2.3049214 0.0000000 1.00 h -0.0467466 5.5434995 0.0000000 6.00 c 0.0467466 -5.5434995 0.0000000 6.00 c 1.8153946 6.4698982 0.0000000 1.00 h -1.8153946 -6.4698982 0.0000000 1.00 h -2.2020293 6.8880552 0.0000000 6.00 c 2.2020293 -6.8880552 0.0000000 6.00 c -4.0568291 5.9431548 0.0000000 1.00 h 4.0568291 -5.9431548 0.0000000 1.00 h -2.2311196 8.9627121 0.0000000 1.00 h 2.2311196 -8.9627121 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 254.71 seconds -------------- number of quadrature points 110057 integrated electron count 69.9997991741 relative error -0.29E-05 XC energy -46.7811827444 electronic energy -829.9230171023 nuclear energy 447.6181516747 total energy -382.3048654276 convergence on density 0.0000000894 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0031339 0.0031339 0.0005621 -0.0005621 0.0032257 -0.0032257 -0.0053569 0.0053569 e/y -0.0003901 0.0003901 -0.0006380 0.0006380 0.0019935 -0.0019935 -0.0018078 0.0018078 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0023648 0.0023648 0.0029040 -0.0029040 0.0014167 -0.0014167 0.0015205 -0.0015205 e/y 0.0019456 -0.0019456 0.0037911 -0.0037911 -0.0011930 0.0011930 -0.0041385 0.0041385 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0038589 0.0038589 -0.0012315 0.0012315 e/y -0.0052232 0.0052232 0.0013631 -0.0013631 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 6 6 6 -382.30486543 0.01775617 1.00000 1 previous energy -382.30428412 convergence -0.00058131 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0048550 -2.7109337 0.0000000 -0.0031339 -0.0003901 0.0000000 2 c 6.0 -0.0048550 2.7109337 0.0000000 0.0031339 0.0003901 0.0000000 3 c 6.0 -2.3108824 -1.3524630 0.0000000 0.0005621 -0.0006380 0.0000000 4 c 6.0 2.3108824 1.3524630 0.0000000 -0.0005621 0.0006380 0.0000000 5 c 6.0 -2.2948813 1.2998204 0.0000000 0.0032257 0.0019935 0.0000000 6 c 6.0 2.2948813 -1.2998204 0.0000000 -0.0032257 -0.0019935 0.0000000 7 h 1.0 -4.1314724 -2.3770550 0.0000000 -0.0053569 -0.0018078 0.0000000 8 h 1.0 4.1314724 2.3770550 0.0000000 0.0053569 0.0018078 0.0000000 9 h 1.0 -4.1142349 2.3049214 0.0000000 -0.0023648 0.0019456 0.0000000 10 h 1.0 4.1142349 -2.3049214 0.0000000 0.0023648 -0.0019456 0.0000000 11 c 6.0 -0.0467466 5.5434995 0.0000000 0.0029040 0.0037911 0.0000000 12 c 6.0 0.0467466 -5.5434995 0.0000000 -0.0029040 -0.0037911 0.0000000 13 h 1.0 1.8153946 6.4698982 0.0000000 0.0014167 -0.0011930 0.0000000 14 h 1.0 -1.8153946 -6.4698982 0.0000000 -0.0014167 0.0011930 0.0000000 15 c 6.0 -2.2020293 6.8880552 0.0000000 0.0015205 -0.0041385 0.0000000 16 c 6.0 2.2020293 -6.8880552 0.0000000 -0.0015205 0.0041385 0.0000000 17 h 1.0 -4.0568291 5.9431548 0.0000000 -0.0038589 -0.0052232 0.0000000 18 h 1.0 4.0568291 -5.9431548 0.0000000 0.0038589 0.0052232 0.0000000 19 h 1.0 -2.2311196 8.9627121 0.0000000 -0.0012315 0.0013631 0.0000000 20 h 1.0 2.2311196 -8.9627121 0.0000000 0.0012315 -0.0013631 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053569 ( tolg = 0.0010000 ) previous largest component 0.0064076 ======================================================================================================== commence scf/gradient treatment at 265.85 seconds search 7 ******************* point 7 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0115817 -2.7114539 0.0000000 6.00 c -0.0115817 2.7114539 0.0000000 6.00 c -2.3125518 -1.3571264 0.0000000 6.00 c 2.3125518 1.3571264 0.0000000 6.00 c -2.2995425 1.2929330 0.0000000 6.00 c 2.2995425 -1.2929330 0.0000000 6.00 c -4.1313186 -2.3775239 0.0000000 1.00 h 4.1313186 2.3775239 0.0000000 1.00 h -4.1161117 2.2923745 0.0000000 1.00 h 4.1161117 -2.2923745 0.0000000 1.00 h -0.0571876 5.5456267 0.0000000 6.00 c 0.0571876 -5.5456267 0.0000000 6.00 c 1.8205586 6.4552067 0.0000000 1.00 h -1.8205586 -6.4552067 0.0000000 1.00 h -2.2060604 6.9054192 0.0000000 6.00 c 2.2060604 -6.9054192 0.0000000 6.00 c -4.0619083 5.9726204 0.0000000 1.00 h 4.0619083 -5.9726204 0.0000000 1.00 h -2.2336382 8.9755540 0.0000000 1.00 h 2.2336382 -8.9755540 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 290.71 seconds -------------- number of quadrature points 110053 integrated electron count 69.9998080912 relative error -0.27E-05 XC energy -46.7794067330 electronic energy -829.5259875776 nuclear energy 447.2207516641 total energy -382.3052359135 convergence on density 0.0000000841 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0026350 0.0026350 -0.0030163 0.0030163 0.0005520 -0.0005520 -0.0043379 0.0043379 e/y -0.0010140 0.0010140 0.0002003 -0.0002003 0.0011301 -0.0011301 -0.0006158 0.0006158 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0004387 0.0004387 0.0004390 -0.0004390 0.0041988 -0.0041988 -0.0008793 0.0008793 e/y 0.0005673 -0.0005673 0.0025034 -0.0025034 -0.0010560 0.0010560 -0.0012043 0.0012043 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0021915 0.0021915 -0.0019740 0.0019740 e/y -0.0037846 0.0037846 -0.0005190 0.0005190 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 7 7 7 -382.30523591 0.01335076 1.00000 1 previous energy -382.30486543 convergence -0.00037049 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0115817 -2.7114539 0.0000000 -0.0026350 -0.0010140 0.0000000 2 c 6.0 -0.0115817 2.7114539 0.0000000 0.0026350 0.0010140 0.0000000 3 c 6.0 -2.3125518 -1.3571264 0.0000000 -0.0030163 0.0002003 0.0000000 4 c 6.0 2.3125518 1.3571264 0.0000000 0.0030163 -0.0002003 0.0000000 5 c 6.0 -2.2995425 1.2929330 0.0000000 0.0005520 0.0011301 0.0000000 6 c 6.0 2.2995425 -1.2929330 0.0000000 -0.0005520 -0.0011301 0.0000000 7 h 1.0 -4.1313186 -2.3775239 0.0000000 -0.0043379 -0.0006158 0.0000000 8 h 1.0 4.1313186 2.3775239 0.0000000 0.0043379 0.0006158 0.0000000 9 h 1.0 -4.1161117 2.2923745 0.0000000 -0.0004387 0.0005673 0.0000000 10 h 1.0 4.1161117 -2.2923745 0.0000000 0.0004387 -0.0005673 0.0000000 11 c 6.0 -0.0571876 5.5456267 0.0000000 0.0004390 0.0025034 0.0000000 12 c 6.0 0.0571876 -5.5456267 0.0000000 -0.0004390 -0.0025034 0.0000000 13 h 1.0 1.8205586 6.4552067 0.0000000 0.0041988 -0.0010560 0.0000000 14 h 1.0 -1.8205586 -6.4552067 0.0000000 -0.0041988 0.0010560 0.0000000 15 c 6.0 -2.2060604 6.9054192 0.0000000 -0.0008793 -0.0012043 0.0000000 16 c 6.0 2.2060604 -6.9054192 0.0000000 0.0008793 0.0012043 0.0000000 17 h 1.0 -4.0619083 5.9726204 0.0000000 -0.0021915 -0.0037846 0.0000000 18 h 1.0 4.0619083 -5.9726204 0.0000000 0.0021915 0.0037846 0.0000000 19 h 1.0 -2.2336382 8.9755540 0.0000000 -0.0019740 -0.0005190 0.0000000 20 h 1.0 2.2336382 -8.9755540 0.0000000 0.0019740 0.0005190 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0043379 ( tolg = 0.0010000 ) previous largest component 0.0053569 ======================================================================================================== commence scf/gradient treatment at 301.84 seconds search 8 ******************* point 8 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0206868 -2.7101887 0.0000000 6.00 c -0.0206868 2.7101887 0.0000000 6.00 c -2.3092481 -1.3605761 0.0000000 6.00 c 2.3092481 1.3605761 0.0000000 6.00 c -2.3040839 1.2856124 0.0000000 6.00 c 2.3040839 -1.2856124 0.0000000 6.00 c -4.1244030 -2.3769626 0.0000000 1.00 h 4.1244030 2.3769626 0.0000000 1.00 h -4.1168678 2.2818944 0.0000000 1.00 h 4.1168678 -2.2818944 0.0000000 1.00 h -0.0669510 5.5439152 0.0000000 6.00 c 0.0669510 -5.5439152 0.0000000 6.00 c 1.8182397 6.4457694 0.0000000 1.00 h -1.8182397 -6.4457694 0.0000000 1.00 h -2.2069695 6.9202690 0.0000000 6.00 c 2.2069695 -6.9202690 0.0000000 6.00 c -4.0624821 6.0009469 0.0000000 1.00 h 4.0624821 -6.0009469 0.0000000 1.00 h -2.2324272 8.9860489 0.0000000 1.00 h 2.2324272 -8.9860489 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 326.94 seconds -------------- number of quadrature points 110063 integrated electron count 69.9998182352 relative error -0.26E-05 XC energy -46.7824329801 electronic energy -829.4363333536 nuclear energy 447.1307673697 total energy -382.3055659839 convergence on density 0.0000000924 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0015006 0.0015006 -0.0052572 0.0052572 -0.0013811 0.0013811 -0.0027788 0.0027788 e/y -0.0010598 0.0010598 0.0011398 -0.0011398 -0.0002359 0.0002359 0.0009247 -0.0009247 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0015252 -0.0015252 -0.0011528 0.0011528 0.0053853 -0.0053853 -0.0027813 0.0027813 e/y -0.0003981 0.0003981 0.0005667 -0.0005667 -0.0007019 0.0007019 0.0012158 -0.0012158 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0002649 -0.0002649 -0.0027778 0.0027778 e/y -0.0021386 0.0021386 -0.0023216 0.0023216 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 8 8 8 -382.30556598 0.01438368 1.00000 1 previous energy -382.30523591 convergence -0.00033007 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0206868 -2.7101887 0.0000000 -0.0015006 -0.0010598 0.0000000 2 c 6.0 -0.0206868 2.7101887 0.0000000 0.0015006 0.0010598 0.0000000 3 c 6.0 -2.3092481 -1.3605761 0.0000000 -0.0052572 0.0011398 0.0000000 4 c 6.0 2.3092481 1.3605761 0.0000000 0.0052572 -0.0011398 0.0000000 5 c 6.0 -2.3040839 1.2856124 0.0000000 -0.0013811 -0.0002359 0.0000000 6 c 6.0 2.3040839 -1.2856124 0.0000000 0.0013811 0.0002359 0.0000000 7 h 1.0 -4.1244030 -2.3769626 0.0000000 -0.0027788 0.0009247 0.0000000 8 h 1.0 4.1244030 2.3769626 0.0000000 0.0027788 -0.0009247 0.0000000 9 h 1.0 -4.1168678 2.2818944 0.0000000 0.0015252 -0.0003981 0.0000000 10 h 1.0 4.1168678 -2.2818944 0.0000000 -0.0015252 0.0003981 0.0000000 11 c 6.0 -0.0669510 5.5439152 0.0000000 -0.0011528 0.0005667 0.0000000 12 c 6.0 0.0669510 -5.5439152 0.0000000 0.0011528 -0.0005667 0.0000000 13 h 1.0 1.8182397 6.4457694 0.0000000 0.0053853 -0.0007019 0.0000000 14 h 1.0 -1.8182397 -6.4457694 0.0000000 -0.0053853 0.0007019 0.0000000 15 c 6.0 -2.2069695 6.9202690 0.0000000 -0.0027813 0.0012158 0.0000000 16 c 6.0 2.2069695 -6.9202690 0.0000000 0.0027813 -0.0012158 0.0000000 17 h 1.0 -4.0624821 6.0009469 0.0000000 0.0002649 -0.0021386 0.0000000 18 h 1.0 4.0624821 -6.0009469 0.0000000 -0.0002649 0.0021386 0.0000000 19 h 1.0 -2.2324272 8.9860489 0.0000000 -0.0027778 -0.0023216 0.0000000 20 h 1.0 2.2324272 -8.9860489 0.0000000 0.0027778 0.0023216 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053853 ( tolg = 0.0010000 ) previous largest component 0.0043379 ======================================================================================================== commence scf/gradient treatment at 338.07 seconds search 9 ******************* point 9 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0332620 -2.7082558 0.0000000 6.00 c -0.0332620 2.7082558 0.0000000 6.00 c -2.2996341 -1.3652565 0.0000000 6.00 c 2.2996341 1.3652565 0.0000000 6.00 c -2.3087483 1.2775272 0.0000000 6.00 c 2.3087483 -1.2775272 0.0000000 6.00 c -4.1111477 -2.3771992 0.0000000 1.00 h 4.1111477 2.3771992 0.0000000 1.00 h -4.1189547 2.2705117 0.0000000 1.00 h 4.1189547 -2.2705117 0.0000000 1.00 h -0.0776004 5.5397133 0.0000000 6.00 c 0.0776004 -5.5397133 0.0000000 6.00 c 1.8086375 6.4375320 0.0000000 1.00 h -1.8086375 -6.4375320 0.0000000 1.00 h -2.2045060 6.9361642 0.0000000 6.00 c 2.2045060 -6.9361642 0.0000000 6.00 c -4.0625471 6.0354493 0.0000000 1.00 h 4.0625471 -6.0354493 0.0000000 1.00 h -2.2265366 8.9996400 0.0000000 1.00 h 2.2265366 -8.9996400 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 362.86 seconds -------------- number of quadrature points 110060 integrated electron count 69.9998335384 relative error -0.24E-05 XC energy -46.7886416390 electronic energy -829.5462135686 nuclear energy 447.2402809808 total energy -382.3059325878 convergence on density 0.0000000576 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0002506 0.0002506 -0.0053994 0.0053994 -0.0023158 0.0023158 -0.0011599 0.0011599 e/y -0.0004405 0.0004405 0.0011199 -0.0011199 -0.0011864 0.0011864 0.0026725 -0.0026725 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0032350 -0.0032350 -0.0018798 0.0018798 0.0047940 -0.0047940 -0.0031686 0.0031686 e/y -0.0009446 0.0009446 -0.0016043 0.0016043 -0.0005216 0.0005216 0.0025612 -0.0025612 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0026473 -0.0026473 -0.0038156 0.0038156 e/y -0.0004447 0.0004447 -0.0032642 0.0032642 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 9 9 9 -382.30593259 0.01647186 1.00000 1 previous energy -382.30556598 convergence -0.00036660 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0332620 -2.7082558 0.0000000 -0.0002506 -0.0004405 0.0000000 2 c 6.0 -0.0332620 2.7082558 0.0000000 0.0002506 0.0004405 0.0000000 3 c 6.0 -2.2996341 -1.3652565 0.0000000 -0.0053994 0.0011199 0.0000000 4 c 6.0 2.2996341 1.3652565 0.0000000 0.0053994 -0.0011199 0.0000000 5 c 6.0 -2.3087483 1.2775272 0.0000000 -0.0023158 -0.0011864 0.0000000 6 c 6.0 2.3087483 -1.2775272 0.0000000 0.0023158 0.0011864 0.0000000 7 h 1.0 -4.1111477 -2.3771992 0.0000000 -0.0011599 0.0026725 0.0000000 8 h 1.0 4.1111477 2.3771992 0.0000000 0.0011599 -0.0026725 0.0000000 9 h 1.0 -4.1189547 2.2705117 0.0000000 0.0032350 -0.0009446 0.0000000 10 h 1.0 4.1189547 -2.2705117 0.0000000 -0.0032350 0.0009446 0.0000000 11 c 6.0 -0.0776004 5.5397133 0.0000000 -0.0018798 -0.0016043 0.0000000 12 c 6.0 0.0776004 -5.5397133 0.0000000 0.0018798 0.0016043 0.0000000 13 h 1.0 1.8086375 6.4375320 0.0000000 0.0047940 -0.0005216 0.0000000 14 h 1.0 -1.8086375 -6.4375320 0.0000000 -0.0047940 0.0005216 0.0000000 15 c 6.0 -2.2045060 6.9361642 0.0000000 -0.0031686 0.0025612 0.0000000 16 c 6.0 2.2045060 -6.9361642 0.0000000 0.0031686 -0.0025612 0.0000000 17 h 1.0 -4.0625471 6.0354493 0.0000000 0.0026473 -0.0004447 0.0000000 18 h 1.0 4.0625471 -6.0354493 0.0000000 -0.0026473 0.0004447 0.0000000 19 h 1.0 -2.2265366 8.9996400 0.0000000 -0.0038156 -0.0032642 0.0000000 20 h 1.0 2.2265366 -8.9996400 0.0000000 0.0038156 0.0032642 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053994 ( tolg = 0.0010000 ) previous largest component 0.0053853 ======================================================================================================== commence scf/gradient treatment at 373.99 seconds search 10 ******************* point 10 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0473698 -2.7072880 0.0000000 6.00 c -0.0473698 2.7072880 0.0000000 6.00 c -2.2851130 -1.3706797 0.0000000 6.00 c 2.2851130 1.3706797 0.0000000 6.00 c -2.3126333 1.2699268 0.0000000 6.00 c 2.3126333 -1.2699268 0.0000000 6.00 c -4.0942850 -2.3806086 0.0000000 1.00 h 4.0942850 2.3806086 0.0000000 1.00 h -4.1244782 2.2589585 0.0000000 1.00 h 4.1244782 -2.2589585 0.0000000 1.00 h -0.0876643 5.5355879 0.0000000 6.00 c 0.0876643 -5.5355879 0.0000000 6.00 c 1.7938307 6.4303095 0.0000000 1.00 h -1.7938307 -6.4303095 0.0000000 1.00 h -2.1996484 6.9519022 0.0000000 6.00 c 2.1996484 -6.9519022 0.0000000 6.00 c -4.0652957 6.0731053 0.0000000 1.00 h 4.0652957 -6.0731053 0.0000000 1.00 h -2.2148543 9.0169144 0.0000000 1.00 h 2.2148543 -9.0169144 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 399.03 seconds -------------- number of quadrature points 110053 integrated electron count 69.9998436882 relative error -0.22E-05 XC energy -46.7951519253 electronic energy -829.7378634451 nuclear energy 447.4315767158 total energy -382.3062867292 convergence on density 0.0000000616 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0007518 -0.0007518 -0.0030417 0.0030417 -0.0014159 0.0014159 -0.0003060 0.0003060 e/y 0.0004514 -0.0004514 0.0006572 -0.0006572 -0.0018665 0.0018665 0.0038841 -0.0038841 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0036955 -0.0036955 -0.0012505 0.0012505 0.0023177 -0.0023177 -0.0015198 0.0015198 e/y -0.0007048 0.0007048 -0.0029171 0.0029171 -0.0008968 0.0008968 0.0021275 -0.0021275 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0037344 -0.0037344 -0.0047901 0.0047901 e/y 0.0007126 -0.0007126 -0.0025968 0.0025968 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 10 10 10 -382.30628673 0.01500016 1.00000 1 previous energy -382.30593259 convergence -0.00035414 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0473698 -2.7072880 0.0000000 0.0007518 0.0004514 0.0000000 2 c 6.0 -0.0473698 2.7072880 0.0000000 -0.0007518 -0.0004514 0.0000000 3 c 6.0 -2.2851130 -1.3706797 0.0000000 -0.0030417 0.0006572 0.0000000 4 c 6.0 2.2851130 1.3706797 0.0000000 0.0030417 -0.0006572 0.0000000 5 c 6.0 -2.3126333 1.2699268 0.0000000 -0.0014159 -0.0018665 0.0000000 6 c 6.0 2.3126333 -1.2699268 0.0000000 0.0014159 0.0018665 0.0000000 7 h 1.0 -4.0942850 -2.3806086 0.0000000 -0.0003060 0.0038841 0.0000000 8 h 1.0 4.0942850 2.3806086 0.0000000 0.0003060 -0.0038841 0.0000000 9 h 1.0 -4.1244782 2.2589585 0.0000000 0.0036955 -0.0007048 0.0000000 10 h 1.0 4.1244782 -2.2589585 0.0000000 -0.0036955 0.0007048 0.0000000 11 c 6.0 -0.0876643 5.5355879 0.0000000 -0.0012505 -0.0029171 0.0000000 12 c 6.0 0.0876643 -5.5355879 0.0000000 0.0012505 0.0029171 0.0000000 13 h 1.0 1.7938307 6.4303095 0.0000000 0.0023177 -0.0008968 0.0000000 14 h 1.0 -1.7938307 -6.4303095 0.0000000 -0.0023177 0.0008968 0.0000000 15 c 6.0 -2.1996484 6.9519022 0.0000000 -0.0015198 0.0021275 0.0000000 16 c 6.0 2.1996484 -6.9519022 0.0000000 0.0015198 -0.0021275 0.0000000 17 h 1.0 -4.0652957 6.0731053 0.0000000 0.0037344 0.0007126 0.0000000 18 h 1.0 4.0652957 -6.0731053 0.0000000 -0.0037344 -0.0007126 0.0000000 19 h 1.0 -2.2148543 9.0169144 0.0000000 -0.0047901 -0.0025968 0.0000000 20 h 1.0 2.2148543 -9.0169144 0.0000000 0.0047901 0.0025968 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0047901 ( tolg = 0.0010000 ) previous largest component 0.0053994 ======================================================================================================== commence scf/gradient treatment at 410.12 seconds search 11 ******************* point 11 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0594653 -2.7082236 0.0000000 6.00 c -0.0594653 2.7082236 0.0000000 6.00 c -2.2705821 -1.3760315 0.0000000 6.00 c 2.2705821 1.3760315 0.0000000 6.00 c -2.3159685 1.2651417 0.0000000 6.00 c 2.3159685 -1.2651417 0.0000000 6.00 c -4.0780524 -2.3884344 0.0000000 1.00 h 4.0780524 2.3884344 0.0000000 1.00 h -4.1334563 2.2485755 0.0000000 1.00 h 4.1334563 -2.2485755 0.0000000 1.00 h -0.0959656 5.5342990 0.0000000 6.00 c 0.0959656 -5.5342990 0.0000000 6.00 c 1.7792778 6.4251594 0.0000000 1.00 h -1.7792778 -6.4251594 0.0000000 1.00 h -2.1954329 6.9655622 0.0000000 6.00 c 2.1954329 -6.9655622 0.0000000 6.00 c -4.0720510 6.1070001 0.0000000 1.00 h 4.0720510 -6.1070001 0.0000000 1.00 h -2.1980816 9.0349073 0.0000000 1.00 h 2.1980816 -9.0349073 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 434.85 seconds -------------- number of quadrature points 110048 integrated electron count 69.9998586791 relative error -0.20E-05 XC energy -46.7986433205 electronic energy -829.8230176683 nuclear energy 447.5164299711 total energy -382.3065876972 convergence on density 0.0000000483 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0009408 -0.0009408 0.0004645 -0.0004645 0.0003666 -0.0003666 -0.0002783 0.0002783 e/y 0.0012063 -0.0012063 -0.0003582 0.0003582 -0.0014727 0.0014727 0.0042123 -0.0042123 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0030079 -0.0030079 0.0000939 -0.0000939 -0.0007257 0.0007257 0.0011438 -0.0011438 e/y -0.0000391 0.0000391 -0.0027580 0.0027580 -0.0017081 0.0017081 0.0004185 -0.0004185 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0031881 -0.0031881 -0.0052189 0.0052189 e/y 0.0010044 -0.0010044 -0.0007643 0.0007643 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 11 11 11 -382.30658770 0.01291460 1.00000 1 previous energy -382.30628673 convergence -0.00030097 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0594653 -2.7082236 0.0000000 0.0009408 0.0012063 0.0000000 2 c 6.0 -0.0594653 2.7082236 0.0000000 -0.0009408 -0.0012063 0.0000000 3 c 6.0 -2.2705821 -1.3760315 0.0000000 0.0004645 -0.0003582 0.0000000 4 c 6.0 2.2705821 1.3760315 0.0000000 -0.0004645 0.0003582 0.0000000 5 c 6.0 -2.3159685 1.2651417 0.0000000 0.0003666 -0.0014727 0.0000000 6 c 6.0 2.3159685 -1.2651417 0.0000000 -0.0003666 0.0014727 0.0000000 7 h 1.0 -4.0780524 -2.3884344 0.0000000 -0.0002783 0.0042123 0.0000000 8 h 1.0 4.0780524 2.3884344 0.0000000 0.0002783 -0.0042123 0.0000000 9 h 1.0 -4.1334563 2.2485755 0.0000000 0.0030079 -0.0000391 0.0000000 10 h 1.0 4.1334563 -2.2485755 0.0000000 -0.0030079 0.0000391 0.0000000 11 c 6.0 -0.0959656 5.5342990 0.0000000 0.0000939 -0.0027580 0.0000000 12 c 6.0 0.0959656 -5.5342990 0.0000000 -0.0000939 0.0027580 0.0000000 13 h 1.0 1.7792778 6.4251594 0.0000000 -0.0007257 -0.0017081 0.0000000 14 h 1.0 -1.7792778 -6.4251594 0.0000000 0.0007257 0.0017081 0.0000000 15 c 6.0 -2.1954329 6.9655622 0.0000000 0.0011438 0.0004185 0.0000000 16 c 6.0 2.1954329 -6.9655622 0.0000000 -0.0011438 -0.0004185 0.0000000 17 h 1.0 -4.0720510 6.1070001 0.0000000 0.0031881 0.0010044 0.0000000 18 h 1.0 4.0720510 -6.1070001 0.0000000 -0.0031881 -0.0010044 0.0000000 19 h 1.0 -2.1980816 9.0349073 0.0000000 -0.0052189 -0.0007643 0.0000000 20 h 1.0 2.1980816 -9.0349073 0.0000000 0.0052189 0.0007643 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0052189 ( tolg = 0.0010000 ) previous largest component 0.0047901 ======================================================================================================== commence scf/gradient treatment at 446.13 seconds search 12 ******************* point 12 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0709888 -2.7110657 0.0000000 6.00 c -0.0709888 2.7110657 0.0000000 6.00 c -2.2569059 -1.3810858 0.0000000 6.00 c 2.2569059 1.3810858 0.0000000 6.00 c -2.3203044 1.2618961 0.0000000 6.00 c 2.3203044 -1.2618961 0.0000000 6.00 c -4.0608485 -2.4023015 0.0000000 1.00 h 4.0608485 2.4023015 0.0000000 1.00 h -4.1467093 2.2374878 0.0000000 1.00 h 4.1467093 -2.2374878 0.0000000 1.00 h -0.1047176 5.5362624 0.0000000 6.00 c 0.1047176 -5.5362624 0.0000000 6.00 c 1.7658073 6.4220331 0.0000000 1.00 h -1.7658073 -6.4220331 0.0000000 1.00 h -2.1936115 6.9800384 0.0000000 6.00 c 2.1936115 -6.9800384 0.0000000 6.00 c -4.0832121 6.1413935 0.0000000 1.00 h 4.0832121 -6.1413935 0.0000000 1.00 h -2.1736395 9.0544635 0.0000000 1.00 h 2.1736395 -9.0544635 0.0000000 1.00 h ============================================================ -------------- final energies after 9 cycles at 469.26 seconds -------------- number of quadrature points 110039 integrated electron count 69.9998675331 relative error -0.19E-05 XC energy -46.7987389962 electronic energy -829.7167649055 nuclear energy 447.4098623501 total energy -382.3069025554 convergence on density 0.0000002411 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0006930 -0.0006930 0.0037467 -0.0037467 0.0023837 -0.0023837 -0.0005855 0.0005855 e/y 0.0014207 -0.0014207 -0.0008749 0.0008749 -0.0007276 0.0007276 0.0038250 -0.0038250 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0015288 -0.0015288 0.0014770 -0.0014770 -0.0033691 0.0033691 0.0034732 -0.0034732 e/y 0.0008093 -0.0008093 -0.0015972 0.0015972 -0.0025900 0.0025900 -0.0015685 0.0015685 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0017347 -0.0017347 -0.0049270 0.0049270 e/y 0.0007086 -0.0007086 0.0014245 -0.0014245 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 12 12 12 -382.30690256 0.01473843 1.00000 1 previous energy -382.30658770 convergence -0.00031486 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0709888 -2.7110657 0.0000000 0.0006930 0.0014207 0.0000000 2 c 6.0 -0.0709888 2.7110657 0.0000000 -0.0006930 -0.0014207 0.0000000 3 c 6.0 -2.2569059 -1.3810858 0.0000000 0.0037467 -0.0008749 0.0000000 4 c 6.0 2.2569059 1.3810858 0.0000000 -0.0037467 0.0008749 0.0000000 5 c 6.0 -2.3203044 1.2618961 0.0000000 0.0023837 -0.0007276 0.0000000 6 c 6.0 2.3203044 -1.2618961 0.0000000 -0.0023837 0.0007276 0.0000000 7 h 1.0 -4.0608485 -2.4023015 0.0000000 -0.0005855 0.0038250 0.0000000 8 h 1.0 4.0608485 2.4023015 0.0000000 0.0005855 -0.0038250 0.0000000 9 h 1.0 -4.1467093 2.2374878 0.0000000 0.0015288 0.0008093 0.0000000 10 h 1.0 4.1467093 -2.2374878 0.0000000 -0.0015288 -0.0008093 0.0000000 11 c 6.0 -0.1047176 5.5362624 0.0000000 0.0014770 -0.0015972 0.0000000 12 c 6.0 0.1047176 -5.5362624 0.0000000 -0.0014770 0.0015972 0.0000000 13 h 1.0 1.7658073 6.4220331 0.0000000 -0.0033691 -0.0025900 0.0000000 14 h 1.0 -1.7658073 -6.4220331 0.0000000 0.0033691 0.0025900 0.0000000 15 c 6.0 -2.1936115 6.9800384 0.0000000 0.0034732 -0.0015685 0.0000000 16 c 6.0 2.1936115 -6.9800384 0.0000000 -0.0034732 0.0015685 0.0000000 17 h 1.0 -4.0832121 6.1413935 0.0000000 0.0017347 0.0007086 0.0000000 18 h 1.0 4.0832121 -6.1413935 0.0000000 -0.0017347 -0.0007086 0.0000000 19 h 1.0 -2.1736395 9.0544635 0.0000000 -0.0049270 0.0014245 0.0000000 20 h 1.0 2.1736395 -9.0544635 0.0000000 0.0049270 -0.0014245 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0049270 ( tolg = 0.0010000 ) previous largest component 0.0052189 ======================================================================================================== commence scf/gradient treatment at 480.56 seconds search 13 ******************* point 13 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0850124 -2.7158640 0.0000000 6.00 c -0.0850124 2.7158640 0.0000000 6.00 c -2.2426292 -1.3872865 0.0000000 6.00 c 2.2426292 1.3872865 0.0000000 6.00 c -2.3283681 1.2590346 0.0000000 6.00 c 2.3283681 -1.2590346 0.0000000 6.00 c -4.0379841 -2.4265981 0.0000000 1.00 h 4.0379841 2.4265981 0.0000000 1.00 h -4.1670215 2.2220999 0.0000000 1.00 h 4.1670215 -2.2220999 0.0000000 1.00 h -0.1173628 5.5419721 0.0000000 6.00 c 0.1173628 -5.5419721 0.0000000 6.00 c 1.7518138 6.4214355 0.0000000 1.00 h -1.7518138 -6.4214355 0.0000000 1.00 h -2.1952664 7.0001521 0.0000000 6.00 c 2.1952664 -7.0001521 0.0000000 6.00 c -4.1009315 6.1854757 0.0000000 1.00 h 4.1009315 -6.1854757 0.0000000 1.00 h -2.1341988 9.0789687 0.0000000 1.00 h 2.1341988 -9.0789687 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 505.07 seconds -------------- number of quadrature points 110078 integrated electron count 69.9998633476 relative error -0.20E-05 XC energy -46.7949292850 electronic energy -829.3146503483 nuclear energy 447.0073433554 total energy -382.3073069929 convergence on density 0.0000000870 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0000103 -0.0000103 0.0061788 -0.0061788 0.0038310 -0.0038310 -0.0006990 0.0006990 e/y 0.0010567 -0.0010567 -0.0010212 0.0010212 0.0007899 -0.0007899 0.0029020 -0.0029020 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0003403 0.0003403 0.0023108 -0.0023108 -0.0049925 0.0049925 0.0047306 -0.0047306 e/y 0.0015827 -0.0015827 0.0001844 -0.0001844 -0.0031789 0.0031789 -0.0031926 0.0031926 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0003066 0.0003066 -0.0036472 0.0036472 e/y -0.0000798 0.0000798 0.0035887 -0.0035887 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 13 13 13 -382.30730699 0.01824422 1.00000 1 previous energy -382.30690256 convergence -0.00040444 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0850124 -2.7158640 0.0000000 0.0000103 0.0010567 0.0000000 2 c 6.0 -0.0850124 2.7158640 0.0000000 -0.0000103 -0.0010567 0.0000000 3 c 6.0 -2.2426292 -1.3872865 0.0000000 0.0061788 -0.0010212 0.0000000 4 c 6.0 2.2426292 1.3872865 0.0000000 -0.0061788 0.0010212 0.0000000 5 c 6.0 -2.3283681 1.2590346 0.0000000 0.0038310 0.0007899 0.0000000 6 c 6.0 2.3283681 -1.2590346 0.0000000 -0.0038310 -0.0007899 0.0000000 7 h 1.0 -4.0379841 -2.4265981 0.0000000 -0.0006990 0.0029020 0.0000000 8 h 1.0 4.0379841 2.4265981 0.0000000 0.0006990 -0.0029020 0.0000000 9 h 1.0 -4.1670215 2.2220999 0.0000000 -0.0003403 0.0015827 0.0000000 10 h 1.0 4.1670215 -2.2220999 0.0000000 0.0003403 -0.0015827 0.0000000 11 c 6.0 -0.1173628 5.5419721 0.0000000 0.0023108 0.0001844 0.0000000 12 c 6.0 0.1173628 -5.5419721 0.0000000 -0.0023108 -0.0001844 0.0000000 13 h 1.0 1.7518138 6.4214355 0.0000000 -0.0049925 -0.0031789 0.0000000 14 h 1.0 -1.7518138 -6.4214355 0.0000000 0.0049925 0.0031789 0.0000000 15 c 6.0 -2.1952664 7.0001521 0.0000000 0.0047306 -0.0031926 0.0000000 16 c 6.0 2.1952664 -7.0001521 0.0000000 -0.0047306 0.0031926 0.0000000 17 h 1.0 -4.1009315 6.1854757 0.0000000 -0.0003066 -0.0000798 0.0000000 18 h 1.0 4.1009315 -6.1854757 0.0000000 0.0003066 0.0000798 0.0000000 19 h 1.0 -2.1341988 9.0789687 0.0000000 -0.0036472 0.0035887 0.0000000 20 h 1.0 2.1341988 -9.0789687 0.0000000 0.0036472 -0.0035887 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0061788 ( tolg = 0.0010000 ) previous largest component 0.0049270 ======================================================================================================== commence scf/gradient treatment at 516.25 seconds search 14 ******************* point 14 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0983830 -2.7205260 0.0000000 6.00 c -0.0983830 2.7205260 0.0000000 6.00 c -2.2333542 -1.3930398 0.0000000 6.00 c 2.2333542 1.3930398 0.0000000 6.00 c -2.3392589 1.2558900 0.0000000 6.00 c 2.3392589 -1.2558900 0.0000000 6.00 c -4.0153746 -2.4562171 0.0000000 1.00 h 4.0153746 2.4562171 0.0000000 1.00 h -4.1885946 2.2056867 0.0000000 1.00 h 4.1885946 -2.2056867 0.0000000 1.00 h -0.1313259 5.5497425 0.0000000 6.00 c 0.1313259 -5.5497425 0.0000000 6.00 c 1.7421938 6.4249996 0.0000000 1.00 h -1.7421938 -6.4249996 0.0000000 1.00 h -2.2008780 7.0215215 0.0000000 6.00 c 2.2008780 -7.0215215 0.0000000 6.00 c -4.1197095 6.2284682 0.0000000 1.00 h 4.1197095 -6.2284682 0.0000000 1.00 h -2.0889900 9.1001451 0.0000000 1.00 h 2.0889900 -9.1001451 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 543.97 seconds -------------- number of quadrature points 110087 integrated electron count 69.9998525213 relative error -0.21E-05 XC energy -46.7879391622 electronic energy -828.6714259675 nuclear energy 446.3637335656 total energy -382.3076924019 convergence on density 0.0000000656 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005414 0.0005414 0.0058485 -0.0058485 0.0036087 -0.0036087 -0.0002563 0.0002563 e/y 0.0000820 -0.0000820 -0.0000130 0.0000130 0.0019344 -0.0019344 0.0018148 -0.0018148 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0016731 0.0016731 0.0017890 -0.0017890 -0.0041898 0.0041898 0.0035414 -0.0035414 e/y 0.0018673 -0.0018673 0.0016086 -0.0016086 -0.0028011 0.0028011 -0.0030623 0.0030623 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0017850 0.0017850 -0.0016242 0.0016242 e/y -0.0009806 0.0009806 0.0043331 -0.0043331 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 14 14 14 -382.30769240 0.01670829 1.00000 1 previous energy -382.30730699 convergence -0.00038541 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0983830 -2.7205260 0.0000000 -0.0005414 0.0000820 0.0000000 2 c 6.0 -0.0983830 2.7205260 0.0000000 0.0005414 -0.0000820 0.0000000 3 c 6.0 -2.2333542 -1.3930398 0.0000000 0.0058485 -0.0000130 0.0000000 4 c 6.0 2.2333542 1.3930398 0.0000000 -0.0058485 0.0000130 0.0000000 5 c 6.0 -2.3392589 1.2558900 0.0000000 0.0036087 0.0019344 0.0000000 6 c 6.0 2.3392589 -1.2558900 0.0000000 -0.0036087 -0.0019344 0.0000000 7 h 1.0 -4.0153746 -2.4562171 0.0000000 -0.0002563 0.0018148 0.0000000 8 h 1.0 4.0153746 2.4562171 0.0000000 0.0002563 -0.0018148 0.0000000 9 h 1.0 -4.1885946 2.2056867 0.0000000 -0.0016731 0.0018673 0.0000000 10 h 1.0 4.1885946 -2.2056867 0.0000000 0.0016731 -0.0018673 0.0000000 11 c 6.0 -0.1313259 5.5497425 0.0000000 0.0017890 0.0016086 0.0000000 12 c 6.0 0.1313259 -5.5497425 0.0000000 -0.0017890 -0.0016086 0.0000000 13 h 1.0 1.7421938 6.4249996 0.0000000 -0.0041898 -0.0028011 0.0000000 14 h 1.0 -1.7421938 -6.4249996 0.0000000 0.0041898 0.0028011 0.0000000 15 c 6.0 -2.2008780 7.0215215 0.0000000 0.0035414 -0.0030623 0.0000000 16 c 6.0 2.2008780 -7.0215215 0.0000000 -0.0035414 0.0030623 0.0000000 17 h 1.0 -4.1197095 6.2284682 0.0000000 -0.0017850 -0.0009806 0.0000000 18 h 1.0 4.1197095 -6.2284682 0.0000000 0.0017850 0.0009806 0.0000000 19 h 1.0 -2.0889900 9.1001451 0.0000000 -0.0016242 0.0043331 0.0000000 20 h 1.0 2.0889900 -9.1001451 0.0000000 0.0016242 -0.0043331 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0058485 ( tolg = 0.0010000 ) previous largest component 0.0061788 ======================================================================================================== commence scf/gradient treatment at 555.11 seconds search 15 ******************* point 15 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1057132 -2.7218998 0.0000000 6.00 c -0.1057132 2.7218998 0.0000000 6.00 c -2.2329510 -1.3970233 0.0000000 6.00 c 2.2329510 1.3970233 0.0000000 6.00 c -2.3481256 1.2526476 0.0000000 6.00 c 2.3481256 -1.2526476 0.0000000 6.00 c -4.0033828 -2.4771393 0.0000000 1.00 h 4.0033828 2.4771393 0.0000000 1.00 h -4.2004274 2.1950618 0.0000000 1.00 h 4.2004274 -2.1950618 0.0000000 1.00 h -0.1401188 5.5547257 0.0000000 6.00 c 0.1401188 -5.5547257 0.0000000 6.00 c 1.7403362 6.4309342 0.0000000 1.00 h -1.7403362 -6.4309342 0.0000000 1.00 h -2.2065070 7.0344843 0.0000000 6.00 c 2.2065070 -7.0344843 0.0000000 6.00 c -4.1296413 6.2524201 0.0000000 1.00 h 4.1296413 -6.2524201 0.0000000 1.00 h -2.0598919 9.1076151 0.0000000 1.00 h 2.0598919 -9.1076151 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 579.48 seconds -------------- number of quadrature points 110112 integrated electron count 69.9998382553 relative error -0.23E-05 XC energy -46.7823472714 electronic energy -828.1428007391 nuclear energy 445.8348731379 total energy -382.3079276013 convergence on density 0.0000000534 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006149 0.0006149 0.0030535 -0.0030535 0.0016119 -0.0016119 0.0006285 -0.0006285 e/y -0.0006479 0.0006479 0.0010158 -0.0010158 0.0022325 -0.0022325 0.0013394 -0.0013394 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0014769 0.0014769 0.0003048 -0.0003048 -0.0016426 0.0016426 0.0008183 -0.0008183 e/y 0.0014377 -0.0014377 0.0017895 -0.0017895 -0.0015875 0.0015875 -0.0009047 0.0009047 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0017153 0.0017153 -0.0001477 0.0001477 e/y -0.0013674 0.0013674 0.0028936 -0.0028936 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 15 15 15 -382.30792760 0.00983679 1.00000 1 previous energy -382.30769240 convergence -0.00023520 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1057132 -2.7218998 0.0000000 -0.0006149 -0.0006479 0.0000000 2 c 6.0 -0.1057132 2.7218998 0.0000000 0.0006149 0.0006479 0.0000000 3 c 6.0 -2.2329510 -1.3970233 0.0000000 0.0030535 0.0010158 0.0000000 4 c 6.0 2.2329510 1.3970233 0.0000000 -0.0030535 -0.0010158 0.0000000 5 c 6.0 -2.3481256 1.2526476 0.0000000 0.0016119 0.0022325 0.0000000 6 c 6.0 2.3481256 -1.2526476 0.0000000 -0.0016119 -0.0022325 0.0000000 7 h 1.0 -4.0033828 -2.4771393 0.0000000 0.0006285 0.0013394 0.0000000 8 h 1.0 4.0033828 2.4771393 0.0000000 -0.0006285 -0.0013394 0.0000000 9 h 1.0 -4.2004274 2.1950618 0.0000000 -0.0014769 0.0014377 0.0000000 10 h 1.0 4.2004274 -2.1950618 0.0000000 0.0014769 -0.0014377 0.0000000 11 c 6.0 -0.1401188 5.5547257 0.0000000 0.0003048 0.0017895 0.0000000 12 c 6.0 0.1401188 -5.5547257 0.0000000 -0.0003048 -0.0017895 0.0000000 13 h 1.0 1.7403362 6.4309342 0.0000000 -0.0016426 -0.0015875 0.0000000 14 h 1.0 -1.7403362 -6.4309342 0.0000000 0.0016426 0.0015875 0.0000000 15 c 6.0 -2.2065070 7.0344843 0.0000000 0.0008183 -0.0009047 0.0000000 16 c 6.0 2.2065070 -7.0344843 0.0000000 -0.0008183 0.0009047 0.0000000 17 h 1.0 -4.1296413 6.2524201 0.0000000 -0.0017153 -0.0013674 0.0000000 18 h 1.0 4.1296413 -6.2524201 0.0000000 0.0017153 0.0013674 0.0000000 19 h 1.0 -2.0598919 9.1076151 0.0000000 -0.0001477 0.0028936 0.0000000 20 h 1.0 2.0598919 -9.1076151 0.0000000 0.0001477 -0.0028936 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0030535 ( tolg = 0.0010000 ) previous largest component 0.0058485 ======================================================================================================== commence scf/gradient treatment at 590.77 seconds search 16 ******************* point 16 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1083754 -2.7206942 0.0000000 6.00 c -0.1083754 2.7206942 0.0000000 6.00 c -2.2361850 -1.3998739 0.0000000 6.00 c 2.2361850 1.3998739 0.0000000 6.00 c -2.3524176 1.2489044 0.0000000 6.00 c 2.3524176 -1.2489044 0.0000000 6.00 c -4.0011046 -2.4865424 0.0000000 1.00 h 4.0011046 2.4865424 0.0000000 1.00 h -4.2028758 2.1901204 0.0000000 1.00 h 4.2028758 -2.1901204 0.0000000 1.00 h -0.1429863 5.5552926 0.0000000 6.00 c 0.1429863 -5.5552926 0.0000000 6.00 c 1.7416085 6.4352182 0.0000000 1.00 h -1.7416085 -6.4352182 0.0000000 1.00 h -2.2086321 7.0384289 0.0000000 6.00 c 2.2086321 -7.0384289 0.0000000 6.00 c -4.1310815 6.2610880 0.0000000 1.00 h 4.1310815 -6.2610880 0.0000000 1.00 h -2.0497994 9.1062571 0.0000000 1.00 h 2.0497994 -9.1062571 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 616.01 seconds -------------- number of quadrature points 110107 integrated electron count 69.9998311599 relative error -0.24E-05 XC energy -46.7805160395 electronic energy -827.9273845190 nuclear energy 445.6193584937 total energy -382.3080260252 convergence on density 0.0000000516 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0002279 0.0002279 0.0005233 -0.0005233 -0.0001321 0.0001321 0.0012034 -0.0012034 e/y -0.0008865 0.0008865 0.0015630 -0.0015630 0.0015939 -0.0015939 0.0013621 -0.0013621 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0006593 0.0006593 -0.0007105 0.0007105 0.0002950 -0.0002950 -0.0011720 0.0011720 e/y 0.0009248 -0.0009248 0.0011732 -0.0011732 -0.0004806 0.0004806 0.0010615 -0.0010615 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0007988 0.0007988 0.0002477 -0.0002477 e/y -0.0011247 0.0011247 0.0010445 -0.0010445 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 16 16 16 -382.30802603 0.00607629 1.00000 1 previous energy -382.30792760 convergence -0.00009842 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1083754 -2.7206942 0.0000000 -0.0002279 -0.0008865 0.0000000 2 c 6.0 -0.1083754 2.7206942 0.0000000 0.0002279 0.0008865 0.0000000 3 c 6.0 -2.2361850 -1.3998739 0.0000000 0.0005233 0.0015630 0.0000000 4 c 6.0 2.2361850 1.3998739 0.0000000 -0.0005233 -0.0015630 0.0000000 5 c 6.0 -2.3524176 1.2489044 0.0000000 -0.0001321 0.0015939 0.0000000 6 c 6.0 2.3524176 -1.2489044 0.0000000 0.0001321 -0.0015939 0.0000000 7 h 1.0 -4.0011046 -2.4865424 0.0000000 0.0012034 0.0013621 0.0000000 8 h 1.0 4.0011046 2.4865424 0.0000000 -0.0012034 -0.0013621 0.0000000 9 h 1.0 -4.2028758 2.1901204 0.0000000 -0.0006593 0.0009248 0.0000000 10 h 1.0 4.2028758 -2.1901204 0.0000000 0.0006593 -0.0009248 0.0000000 11 c 6.0 -0.1429863 5.5552926 0.0000000 -0.0007105 0.0011732 0.0000000 12 c 6.0 0.1429863 -5.5552926 0.0000000 0.0007105 -0.0011732 0.0000000 13 h 1.0 1.7416085 6.4352182 0.0000000 0.0002950 -0.0004806 0.0000000 14 h 1.0 -1.7416085 -6.4352182 0.0000000 -0.0002950 0.0004806 0.0000000 15 c 6.0 -2.2086321 7.0384289 0.0000000 -0.0011720 0.0010615 0.0000000 16 c 6.0 2.2086321 -7.0384289 0.0000000 0.0011720 -0.0010615 0.0000000 17 h 1.0 -4.1310815 6.2610880 0.0000000 -0.0007988 -0.0011247 0.0000000 18 h 1.0 4.1310815 -6.2610880 0.0000000 0.0007988 0.0011247 0.0000000 19 h 1.0 -2.0497994 9.1062571 0.0000000 0.0002477 0.0010445 0.0000000 20 h 1.0 2.0497994 -9.1062571 0.0000000 -0.0002477 -0.0010445 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0015939 ( tolg = 0.0010000 ) previous largest component 0.0030535 ======================================================================================================== commence scf/gradient treatment at 627.13 seconds search 17 ******************* point 17 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1105294 -2.7189242 0.0000000 6.00 c -0.1105294 2.7189242 0.0000000 6.00 c -2.2383918 -1.4036232 0.0000000 6.00 c 2.2383918 1.4036232 0.0000000 6.00 c -2.3547431 1.2444801 0.0000000 6.00 c 2.3547431 -1.2444801 0.0000000 6.00 c -4.0011042 -2.4933018 0.0000000 1.00 h 4.0011042 2.4933018 0.0000000 1.00 h -4.2033702 2.1856917 0.0000000 1.00 h 4.2033702 -2.1856917 0.0000000 1.00 h -0.1441403 5.5539194 0.0000000 6.00 c 0.1441403 -5.5539194 0.0000000 6.00 c 1.7417583 6.4375452 0.0000000 1.00 h -1.7417583 -6.4375452 0.0000000 1.00 h -2.2081939 7.0398764 0.0000000 6.00 c 2.2081939 -7.0398764 0.0000000 6.00 c -4.1309034 6.2686888 0.0000000 1.00 h 4.1309034 -6.2686888 0.0000000 1.00 h -2.0447041 9.1048261 0.0000000 1.00 h 2.0447041 -9.1048261 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 651.74 seconds -------------- number of quadrature points 110110 integrated electron count 69.9998237347 relative error -0.25E-05 XC energy -46.7802660693 electronic energy -827.8570089665 nuclear energy 445.5489267308 total energy -382.3080822358 convergence on density 0.0000000367 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0001363 -0.0001363 -0.0007393 0.0007393 -0.0010990 0.0010990 0.0012808 -0.0012808 e/y -0.0008194 0.0008194 0.0014320 -0.0014320 0.0009423 -0.0009423 0.0013745 -0.0013745 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0000136 0.0000136 -0.0010973 0.0010973 0.0012027 -0.0012027 -0.0019444 0.0019444 e/y 0.0005839 -0.0005839 0.0005313 -0.0005313 0.0002834 -0.0002834 0.0018092 -0.0018092 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0000516 0.0000516 0.0001914 -0.0001914 e/y -0.0006538 0.0006538 -0.0000157 0.0000157 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 17 17 17 -382.30808224 0.00629089 1.00000 1 previous energy -382.30802603 convergence -0.00005621 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1105294 -2.7189242 0.0000000 0.0001363 -0.0008194 0.0000000 2 c 6.0 -0.1105294 2.7189242 0.0000000 -0.0001363 0.0008194 0.0000000 3 c 6.0 -2.2383918 -1.4036232 0.0000000 -0.0007393 0.0014320 0.0000000 4 c 6.0 2.2383918 1.4036232 0.0000000 0.0007393 -0.0014320 0.0000000 5 c 6.0 -2.3547431 1.2444801 0.0000000 -0.0010990 0.0009423 0.0000000 6 c 6.0 2.3547431 -1.2444801 0.0000000 0.0010990 -0.0009423 0.0000000 7 h 1.0 -4.0011042 -2.4933018 0.0000000 0.0012808 0.0013745 0.0000000 8 h 1.0 4.0011042 2.4933018 0.0000000 -0.0012808 -0.0013745 0.0000000 9 h 1.0 -4.2033702 2.1856917 0.0000000 -0.0000136 0.0005839 0.0000000 10 h 1.0 4.2033702 -2.1856917 0.0000000 0.0000136 -0.0005839 0.0000000 11 c 6.0 -0.1441403 5.5539194 0.0000000 -0.0010973 0.0005313 0.0000000 12 c 6.0 0.1441403 -5.5539194 0.0000000 0.0010973 -0.0005313 0.0000000 13 h 1.0 1.7417583 6.4375452 0.0000000 0.0012027 0.0002834 0.0000000 14 h 1.0 -1.7417583 -6.4375452 0.0000000 -0.0012027 -0.0002834 0.0000000 15 c 6.0 -2.2081939 7.0398764 0.0000000 -0.0019444 0.0018092 0.0000000 16 c 6.0 2.2081939 -7.0398764 0.0000000 0.0019444 -0.0018092 0.0000000 17 h 1.0 -4.1309034 6.2686888 0.0000000 -0.0000516 -0.0006538 0.0000000 18 h 1.0 4.1309034 -6.2686888 0.0000000 0.0000516 0.0006538 0.0000000 19 h 1.0 -2.0447041 9.1048261 0.0000000 0.0001914 -0.0000157 0.0000000 20 h 1.0 2.0447041 -9.1048261 0.0000000 -0.0001914 0.0000157 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0019444 ( tolg = 0.0010000 ) previous largest component 0.0015939 ======================================================================================================== commence scf/gradient treatment at 662.82 seconds search 18 ******************* point 18 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1139138 -2.7164281 0.0000000 6.00 c -0.1139138 2.7164281 0.0000000 6.00 c -2.2398870 -1.4100531 0.0000000 6.00 c 2.2398870 1.4100531 0.0000000 6.00 c -2.3568487 1.2375392 0.0000000 6.00 c 2.3568487 -1.2375392 0.0000000 6.00 c -4.0012855 -2.5037165 0.0000000 1.00 h 4.0012855 2.5037165 0.0000000 1.00 h -4.2045225 2.1784174 0.0000000 1.00 h 4.2045225 -2.1784174 0.0000000 1.00 h -0.1451812 5.5511469 0.0000000 6.00 c 0.1451812 -5.5511469 0.0000000 6.00 c 1.7400103 6.4392774 0.0000000 1.00 h -1.7400103 -6.4392774 0.0000000 1.00 h -2.2056665 7.0413585 0.0000000 6.00 c 2.2056665 -7.0413585 0.0000000 6.00 c -4.1312206 6.2816225 0.0000000 1.00 h 4.1312206 -6.2816225 0.0000000 1.00 h -2.0375144 9.1044387 0.0000000 1.00 h 2.0375144 -9.1044387 0.0000000 1.00 h ============================================================ -------------- final energies after 9 cycles at 685.30 seconds -------------- number of quadrature points 110111 integrated electron count 69.9998120055 relative error -0.27E-05 XC energy -46.7804990807 electronic energy -827.8293797583 nuclear energy 445.5212379351 total energy -382.3081418233 convergence on density 0.0000001151 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0005118 -0.0005118 -0.0012875 0.0012875 -0.0014899 0.0014899 0.0008515 -0.0008515 e/y -0.0005225 0.0005225 0.0008895 -0.0008895 0.0000606 -0.0000606 0.0011191 -0.0011191 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0004144 -0.0004144 -0.0009889 0.0009889 0.0014730 -0.0014730 -0.0018283 0.0018283 e/y 0.0003430 -0.0003430 -0.0000669 0.0000669 0.0009876 -0.0009876 0.0017411 -0.0017411 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0004571 -0.0004571 -0.0000548 0.0000548 e/y 0.0000135 -0.0000135 -0.0006644 0.0006644 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 18 18 18 -382.30814182 0.00610400 1.00000 1 previous energy -382.30808224 convergence -0.00005959 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1139138 -2.7164281 0.0000000 0.0005118 -0.0005225 0.0000000 2 c 6.0 -0.1139138 2.7164281 0.0000000 -0.0005118 0.0005225 0.0000000 3 c 6.0 -2.2398870 -1.4100531 0.0000000 -0.0012875 0.0008895 0.0000000 4 c 6.0 2.2398870 1.4100531 0.0000000 0.0012875 -0.0008895 0.0000000 5 c 6.0 -2.3568487 1.2375392 0.0000000 -0.0014899 0.0000606 0.0000000 6 c 6.0 2.3568487 -1.2375392 0.0000000 0.0014899 -0.0000606 0.0000000 7 h 1.0 -4.0012855 -2.5037165 0.0000000 0.0008515 0.0011191 0.0000000 8 h 1.0 4.0012855 2.5037165 0.0000000 -0.0008515 -0.0011191 0.0000000 9 h 1.0 -4.2045225 2.1784174 0.0000000 0.0004144 0.0003430 0.0000000 10 h 1.0 4.2045225 -2.1784174 0.0000000 -0.0004144 -0.0003430 0.0000000 11 c 6.0 -0.1451812 5.5511469 0.0000000 -0.0009889 -0.0000669 0.0000000 12 c 6.0 0.1451812 -5.5511469 0.0000000 0.0009889 0.0000669 0.0000000 13 h 1.0 1.7400103 6.4392774 0.0000000 0.0014730 0.0009876 0.0000000 14 h 1.0 -1.7400103 -6.4392774 0.0000000 -0.0014730 -0.0009876 0.0000000 15 c 6.0 -2.2056665 7.0413585 0.0000000 -0.0018283 0.0017411 0.0000000 16 c 6.0 2.2056665 -7.0413585 0.0000000 0.0018283 -0.0017411 0.0000000 17 h 1.0 -4.1312206 6.2816225 0.0000000 0.0004571 0.0000135 0.0000000 18 h 1.0 4.1312206 -6.2816225 0.0000000 -0.0004571 -0.0000135 0.0000000 19 h 1.0 -2.0375144 9.1044387 0.0000000 -0.0000548 -0.0006644 0.0000000 20 h 1.0 2.0375144 -9.1044387 0.0000000 0.0000548 0.0006644 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0018283 ( tolg = 0.0010000 ) previous largest component 0.0019444 ======================================================================================================== commence scf/gradient treatment at 696.46 seconds search 19 ******************* point 19 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1162769 -2.7147905 0.0000000 6.00 c -0.1162769 2.7147905 0.0000000 6.00 c -2.2398026 -1.4154001 0.0000000 6.00 c 2.2398026 1.4154001 0.0000000 6.00 c -2.3574186 1.2325108 0.0000000 6.00 c 2.3574186 -1.2325108 0.0000000 6.00 c -4.0011760 -2.5124892 0.0000000 1.00 h 4.0011760 2.5124892 0.0000000 1.00 h -4.2060124 2.1722168 0.0000000 1.00 h 4.2060124 -2.1722168 0.0000000 1.00 h -0.1455625 5.5487754 0.0000000 6.00 c 0.1455625 -5.5487754 0.0000000 6.00 c 1.7371928 6.4391629 0.0000000 1.00 h -1.7371928 -6.4391629 0.0000000 1.00 h -2.2026278 7.0420465 0.0000000 6.00 c 2.2026278 -7.0420465 0.0000000 6.00 c -4.1321698 6.2921887 0.0000000 1.00 h 4.1321698 -6.2921887 0.0000000 1.00 h -2.0314476 9.1053946 0.0000000 1.00 h 2.0314476 -9.1053946 0.0000000 1.00 h ============================================================ -------------- final energies after 9 cycles at 718.52 seconds -------------- number of quadrature points 110121 integrated electron count 69.9998101638 relative error -0.27E-05 XC energy -46.7809540520 electronic energy -827.8543370229 nuclear energy 445.5461615204 total energy -382.3081755025 convergence on density 0.0000000818 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0004980 -0.0004980 -0.0007521 0.0007521 -0.0010269 0.0010269 0.0001719 -0.0001719 e/y -0.0001581 0.0001581 0.0001531 -0.0001531 -0.0002892 0.0002892 0.0006623 -0.0006623 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0003191 -0.0003191 -0.0004119 0.0004119 0.0008596 -0.0008596 -0.0008483 0.0008483 e/y 0.0003076 -0.0003076 -0.0001293 0.0001293 0.0011378 -0.0011378 0.0008682 -0.0008682 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0003101 -0.0003101 -0.0002656 0.0002656 e/y 0.0004081 -0.0004081 -0.0004744 0.0004744 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 19 19 19 -382.30817550 0.00371933 1.00000 1 previous energy -382.30814182 convergence -0.00003368 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1162769 -2.7147905 0.0000000 0.0004980 -0.0001581 0.0000000 2 c 6.0 -0.1162769 2.7147905 0.0000000 -0.0004980 0.0001581 0.0000000 3 c 6.0 -2.2398026 -1.4154001 0.0000000 -0.0007521 0.0001531 0.0000000 4 c 6.0 2.2398026 1.4154001 0.0000000 0.0007521 -0.0001531 0.0000000 5 c 6.0 -2.3574186 1.2325108 0.0000000 -0.0010269 -0.0002892 0.0000000 6 c 6.0 2.3574186 -1.2325108 0.0000000 0.0010269 0.0002892 0.0000000 7 h 1.0 -4.0011760 -2.5124892 0.0000000 0.0001719 0.0006623 0.0000000 8 h 1.0 4.0011760 2.5124892 0.0000000 -0.0001719 -0.0006623 0.0000000 9 h 1.0 -4.2060124 2.1722168 0.0000000 0.0003191 0.0003076 0.0000000 10 h 1.0 4.2060124 -2.1722168 0.0000000 -0.0003191 -0.0003076 0.0000000 11 c 6.0 -0.1455625 5.5487754 0.0000000 -0.0004119 -0.0001293 0.0000000 12 c 6.0 0.1455625 -5.5487754 0.0000000 0.0004119 0.0001293 0.0000000 13 h 1.0 1.7371928 6.4391629 0.0000000 0.0008596 0.0011378 0.0000000 14 h 1.0 -1.7371928 -6.4391629 0.0000000 -0.0008596 -0.0011378 0.0000000 15 c 6.0 -2.2026278 7.0420465 0.0000000 -0.0008483 0.0008682 0.0000000 16 c 6.0 2.2026278 -7.0420465 0.0000000 0.0008483 -0.0008682 0.0000000 17 h 1.0 -4.1321698 6.2921887 0.0000000 0.0003101 0.0004081 0.0000000 18 h 1.0 4.1321698 -6.2921887 0.0000000 -0.0003101 -0.0004081 0.0000000 19 h 1.0 -2.0314476 9.1053946 0.0000000 -0.0002656 -0.0004744 0.0000000 20 h 1.0 2.0314476 -9.1053946 0.0000000 0.0002656 0.0004744 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0011378 ( tolg = 0.0010000 ) previous largest component 0.0018283 ======================================================================================================== commence scf/gradient treatment at 729.57 seconds search 20 ******************* point 20 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1166458 -2.7143888 0.0000000 6.00 c -0.1166458 2.7143888 0.0000000 6.00 c -2.2392860 -1.4172706 0.0000000 6.00 c 2.2392860 1.4172706 0.0000000 6.00 c -2.3567551 1.2310707 0.0000000 6.00 c 2.3567551 -1.2310707 0.0000000 6.00 c -4.0009447 -2.5162963 0.0000000 1.00 h 4.0009447 2.5162963 0.0000000 1.00 h -4.2068094 2.1695281 0.0000000 1.00 h 4.2068094 -2.1695281 0.0000000 1.00 h -0.1454108 5.5477077 0.0000000 6.00 c 0.1454108 -5.5477077 0.0000000 6.00 c 1.7354085 6.4378523 0.0000000 1.00 h -1.7354085 -6.4378523 0.0000000 1.00 h -2.2010031 7.0417896 0.0000000 6.00 c 2.2010031 -7.0417896 0.0000000 6.00 c -4.1327529 6.2955339 0.0000000 1.00 h 4.1327529 -6.2955339 0.0000000 1.00 h -2.0287924 9.1061355 0.0000000 1.00 h 2.0287924 -9.1061355 0.0000000 1.00 h ============================================================ -------------- final energies after 9 cycles at 752.01 seconds -------------- number of quadrature points 110110 integrated electron count 69.9998103626 relative error -0.27E-05 XC energy -46.7813824770 electronic energy -827.8989153846 nuclear energy 445.5907283111 total energy -382.3081870735 convergence on density 0.0000000936 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0002616 -0.0002616 -0.0000761 0.0000761 -0.0003315 0.0003315 -0.0002537 0.0002537 e/y 0.0000005 -0.0000005 -0.0001624 0.0001624 -0.0002248 0.0002248 0.0002946 -0.0002946 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0000154 -0.0000154 0.0000836 -0.0000836 0.0001313 -0.0001313 -0.0000612 0.0000612 e/y 0.0003504 -0.0003504 0.0001092 -0.0001092 0.0009062 -0.0009062 0.0001224 -0.0001224 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0000273 0.0000273 -0.0003150 0.0003150 e/y 0.0004549 -0.0004549 -0.0000354 0.0000354 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ********************** optimization converged ********************** nserch update npts func gnorm alpha icode 20 20 20 -382.30818707 0.00185448 1.00000 3 previous energy -382.30817550 convergence -0.00001157 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1166458 -2.7143888 0.0000000 0.0002616 0.0000005 0.0000000 2 c 6.0 -0.1166458 2.7143888 0.0000000 -0.0002616 -0.0000005 0.0000000 3 c 6.0 -2.2392860 -1.4172706 0.0000000 -0.0000761 -0.0001624 0.0000000 4 c 6.0 2.2392860 1.4172706 0.0000000 0.0000761 0.0001624 0.0000000 5 c 6.0 -2.3567551 1.2310707 0.0000000 -0.0003315 -0.0002248 0.0000000 6 c 6.0 2.3567551 -1.2310707 0.0000000 0.0003315 0.0002248 0.0000000 7 h 1.0 -4.0009447 -2.5162963 0.0000000 -0.0002537 0.0002946 0.0000000 8 h 1.0 4.0009447 2.5162963 0.0000000 0.0002537 -0.0002946 0.0000000 9 h 1.0 -4.2068094 2.1695281 0.0000000 0.0000154 0.0003504 0.0000000 10 h 1.0 4.2068094 -2.1695281 0.0000000 -0.0000154 -0.0003504 0.0000000 11 c 6.0 -0.1454108 5.5477077 0.0000000 0.0000836 0.0001092 0.0000000 12 c 6.0 0.1454108 -5.5477077 0.0000000 -0.0000836 -0.0001092 0.0000000 13 h 1.0 1.7354085 6.4378523 0.0000000 0.0001313 0.0009062 0.0000000 14 h 1.0 -1.7354085 -6.4378523 0.0000000 -0.0001313 -0.0009062 0.0000000 15 c 6.0 -2.2010031 7.0417896 0.0000000 -0.0000612 0.0001224 0.0000000 16 c 6.0 2.2010031 -7.0417896 0.0000000 0.0000612 -0.0001224 0.0000000 17 h 1.0 -4.1327529 6.2955339 0.0000000 -0.0000273 0.0004549 0.0000000 18 h 1.0 4.1327529 -6.2955339 0.0000000 0.0000273 -0.0004549 0.0000000 19 h 1.0 -2.0287924 9.1061355 0.0000000 -0.0003150 -0.0000354 0.0000000 20 h 1.0 2.0287924 -9.1061355 0.0000000 0.0003150 0.0000354 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0009062 ( tolg = 0.0010000 ) previous largest component 0.0011378 ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866935 1-12 2.8334649 2--4 2.6894108 2--5 2.6866935 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808265 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808265 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375830 1--3--7 119.205574 1--6--4 120.971333 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592735 2--4--6 121.375830 2--4--8 119.205574 2--5--3 120.971333 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592735 3--1--6 117.652837 3--1-12 119.417769 3--5--9 119.436559 4--2--5 117.652837 4--2-11 119.417769 4--6-10 119.436559 5--2-11 122.929394 5--3--7 119.418596 6--1-12 122.929394 6--4--8 119.418596 11-15-17 122.866850 11-15-19 121.242411 12-16-18 122.866850 12-16-20 121.242411 13-11-15 118.661915 14-12-16 118.661915 17-15-19 115.890739 18-16-20 115.890739 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ======================================================================================================== divinylbenzene optimisiation ================================================================================ nuclear energy = 445.590728311091 electronic energy = -827.898915384574 total energy = -382.308187073483 ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02038581 -272.6712 2.0000 2 1 -10.02033922 -272.6700 2.0000 3 3 -10.00830715 -272.3426 2.0000 4 1 -10.00830615 -272.3425 2.0000 5 1 -10.00673059 -272.2997 2.0000 6 3 -10.00672911 -272.2996 2.0000 7 3 -10.00606270 -272.2815 2.0000 8 1 -10.00591857 -272.2776 2.0000 9 3 -9.99234401 -271.9082 2.0000 10 1 -9.99234393 -271.9082 2.0000 11 1 -0.80904946 -22.0156 2.0000 12 3 -0.75355184 -20.5054 2.0000 13 1 -0.71783036 -19.5333 2.0000 14 3 -0.69942966 -19.0326 2.0000 15 3 -0.66750050 -18.1638 2.0000 16 1 -0.58815881 -16.0048 2.0000 17 1 -0.55882826 -15.2066 2.0000 18 3 -0.53174257 -14.4696 2.0000 19 1 -0.51008708 -13.8803 2.0000 20 1 -0.45755353 -12.4508 2.0000 21 3 -0.43892870 -11.9440 2.0000 22 3 -0.41068588 -11.1754 2.0000 23 3 -0.39761968 -10.8199 2.0000 24 1 -0.39583276 -10.7713 2.0000 25 3 -0.37363168 -10.1671 2.0000 26 3 -0.35118946 -9.5564 2.0000 27 1 -0.34721549 -9.4483 2.0000 28 2 -0.32413371 -8.8202 2.0000 29 3 -0.31126698 -8.4701 2.0000 30 1 -0.29292849 -7.9711 2.0000 31 1 -0.28705153 -7.8111 2.0000 32 4 -0.26324222 -7.1633 2.0000 33 2 -0.21238627 -5.7794 2.0000 34 4 -0.19479988 -5.3008 2.0000 35 4 -0.15315588 -4.1676 2.0000 36 2 0.03738741 1.0174 0.0000 37 2 0.09032719 2.4580 0.0000 38 4 0.11040636 3.0043 0.0000 39 2 0.18174666 4.9456 0.0000 40 4 0.27207488 7.4036 0.0000 41 1 0.33180973 9.0291 0.0000 42 3 0.34068705 9.2707 0.0000 43 3 0.37858545 10.3019 0.0000 44 1 0.38063170 10.3576 0.0000 45 1 0.41067614 11.1752 0.0000 46 3 0.41186992 11.2077 0.0000 47 3 0.42552701 11.5793 0.0000 48 1 0.43883942 11.9415 0.0000 49 3 0.45276332 12.3204 0.0000 50 1 0.47787169 13.0037 0.0000 51 1 0.52620377 14.3189 0.0000 52 3 0.54495185 14.8290 0.0000 53 1 0.57526041 15.6538 0.0000 54 3 0.59862342 16.2895 0.0000 55 3 0.62500138 17.0073 0.0000 56 1 0.63826564 17.3683 0.0000 57 1 0.68280135 18.5802 0.0000 58 3 0.71588796 19.4805 0.0000 59 1 0.77820792 21.1763 0.0000 60 3 0.79344215 21.5909 0.0000 ======================================================== vectors restored from section 1 ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 763.16 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99066 1.98479 2 1 c s 1.14684 1.04816 3 1 c x 0.94536 0.99690 4 1 c y 0.92825 0.97396 5 1 c z 0.99334 0.99243 6 2 c s 1.99066 1.98479 7 2 c s 1.14684 1.04816 8 2 c x 0.94536 0.99690 9 2 c y 0.92825 0.97396 10 2 c z 0.99334 0.99243 11 3 c s 1.99080 1.98529 12 3 c s 1.16050 1.04692 13 3 c x 0.96649 1.00389 14 3 c y 0.95739 1.00603 15 3 c z 1.00154 1.00186 16 4 c s 1.99080 1.98529 17 4 c s 1.16050 1.04692 18 4 c x 0.96649 1.00389 19 4 c y 0.95739 1.00603 20 4 c z 1.00154 1.00186 21 5 c s 1.99077 1.98525 22 5 c s 1.15820 1.04449 23 5 c x 0.97331 1.00879 24 5 c y 0.95377 1.00429 25 5 c z 1.00098 1.00138 26 6 c s 1.99077 1.98525 27 6 c s 1.15820 1.04449 28 6 c x 0.97331 1.00879 29 6 c y 0.95377 1.00429 30 6 c z 1.00098 1.00138 31 7 h s 0.92228 0.95802 32 8 h s 0.92228 0.95802 33 9 h s 0.92085 0.95638 34 10 h s 0.92085 0.95638 35 11 c s 1.99089 1.98538 36 11 c s 1.16352 1.04867 37 11 c x 0.98885 1.02579 38 11 c y 0.93498 0.98160 39 11 c z 0.99808 0.99746 40 12 c s 1.99089 1.98538 41 12 c s 1.16352 1.04867 42 12 c x 0.98885 1.02579 43 12 c y 0.93498 0.98160 44 12 c z 0.99808 0.99746 45 13 h s 0.92306 0.95875 46 14 h s 0.92306 0.95875 47 15 c s 1.99097 1.98568 48 15 c s 1.17805 1.04750 49 15 c x 0.98597 1.02613 50 15 c y 0.99369 1.02533 51 15 c z 1.00607 1.00687 52 16 c s 1.99097 1.98568 53 16 c s 1.17805 1.04750 54 16 c x 0.98597 1.02613 55 16 c y 0.99369 1.02533 56 16 c z 1.00607 1.00687 57 17 h s 0.92378 0.95692 58 18 h s 0.92378 0.95692 59 19 h s 0.92078 0.95508 60 20 h s 0.92078 0.95508 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 6.00445 5.99624 2 c 6.0 6.00445 5.99624 3 c 6.0 6.07672 6.04400 4 c 6.0 6.07672 6.04400 5 c 6.0 6.07703 6.04419 6 c 6.0 6.07703 6.04419 7 h 1.0 0.92228 0.95802 8 h 1.0 0.92228 0.95802 9 h 1.0 0.92085 0.95638 10 h 1.0 0.92085 0.95638 11 c 6.0 6.07632 6.03889 12 c 6.0 6.07632 6.03889 13 h 1.0 0.92306 0.95875 14 h 1.0 0.92306 0.95875 15 c 6.0 6.15474 6.09151 16 c 6.0 6.15474 6.09151 17 h 1.0 0.92378 0.95692 18 h 1.0 0.92378 0.95692 19 h 1.0 0.92078 0.95508 20 h 1.0 0.92078 0.95508 end of wavefunction analysis at 763.17 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 763.17 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 763.17 seconds *summary of dumpfile on ed3 at block 1 * *current length= 389 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 295 41 * 205 5 273 4 * 206 6 277 4 * 207 7 344 4 * 208 8 348 41 * 209 9 389 1 * 213 13 201 1 * 242 42 336 4 * 244 44 193 7 * 253 53 221 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 281 1 * 467 167 282 13 * 490 51 250 5 * 491 1 61 61 * 492 2 225 25 * 493 15 6 1 * 494 16 343 1 * 495 17 260 13 * 496 18 21 40 * 497 19 255 5 * 499 99 340 3 * 501 21 2 4 * 503 22 206 15 * 504 23 202 4 *summary of vector sections * *section type created: title: * 1 rhf 14:03:36 on Apr 10 divinylbenzene optimisiation file positions lfn block length =================== ed2 1018 1018 ed3 296 296 ed7 67 67 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.00 0.39 0.05 vector generation 0.01 0.00 0.02 0.00 1e-integral evaluation 0.28 0.04 0.25 0.03 2e-integral evaluation 4.74 0.62 5.16 0.63 scf 7.38 0.97 8.30 1.01 1e-integral derivatives 2.23 0.29 2.34 0.29 2e-integral derivatives 11.64 1.53 12.39 1.51 wave-function analysis 0.01 0.00 0.02 0.00 ExCorr. energy 516.06 67.62 554.43 67.54 ExCorr. gradient 220.72 28.92 237.37 28.92 other 0.09 0.01 0.22 0.03 ****************************************************************************** Total 763.17 820.88 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 162287 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_ir.in0000664000175000017500000000262412106006202020636 0ustar noelnoel00000000000000TITLE Divinylbenzene singlepoint GEOMETRY BOHR 0.1166458 -2.7143888 0.0000000 6.00 c -0.1166458 2.7143888 0.0000000 6.00 c -2.2392860 -1.4172706 0.0000000 6.00 c 2.2392860 1.4172706 0.0000000 6.00 c -2.3567551 1.2310707 0.0000000 6.00 c 2.3567551 -1.2310707 0.0000000 6.00 c -4.0009447 -2.5162963 0.0000000 1.00 h 4.0009447 2.5162963 0.0000000 1.00 h -4.2068094 2.1695281 0.0000000 1.00 h 4.2068094 -2.1695281 0.0000000 1.00 h -0.1454108 5.5477077 0.0000000 6.00 c 0.1454108 -5.5477077 0.0000000 6.00 c 1.7354085 6.4378523 0.0000000 1.00 h -1.7354085 -6.4378523 0.0000000 1.00 h -2.2010031 7.0417896 0.0000000 6.00 c 2.2010031 -7.0417896 0.0000000 6.00 c -4.1327529 6.2955339 0.0000000 1.00 h 4.1327529 -6.2955339 0.0000000 1.00 h -2.0287924 9.1061355 0.0000000 1.00 h 2.0287924 -9.1061355 0.0000000 1.00 h END BASIS STO3G RUNTYPE INFRARED SCFTYPE RHF DFT B3LYP ENTER cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/water_mp2.in0000664000175000017500000000044012106006202021263 0ustar noelnoel00000000000000TITLE water singlepoint GEOMETRY BOHR 0.0000000000 -0.1260041826 0.0000000000 8.00 o 1.4941102553 0.9998886515 0.0000000000 1.00 h -1.4941102553 0.9998886515 0.0000000000 1.00 h END BASIS STO3G RUNTYPE SCF SCFTYPE MP2 ENTER cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_sp.out0000664000175000017500000033611712106006202021056 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/Tools/cclib/cclib/data/GAMESS/basicGAMESS-UK/dvb_sp.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene singlepoint >>>>> GEOMETRY BOHR >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c >>>>> -0.1166458 2.7143888 0.0000000 6.00 c >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c >>>>> 2.2392860 1.4172706 0.0000000 6.00 c >>>>> -2.3567551 1.2310707 0.0000000 6.00 c >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h >>>>> 4.0009447 2.5162963 0.0000000 1.00 h >>>>> -4.2068094 2.1695281 0.0000000 1.00 h >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h >>>>> -0.1454108 5.5477077 0.0000000 6.00 c >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c >>>>> 1.7354085 6.4378523 0.0000000 1.00 h >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h >>>>> -2.2010031 7.0417896 0.0000000 6.00 c >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c >>>>> -4.1327529 6.2955339 0.0000000 1.00 h >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h >>>>> -2.0287924 9.1061355 0.0000000 1.00 h >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h >>>>> END >>>>> IPRINT S >>>>> BASIS STO3G >>>>> RUNTYPE SCF >>>>> SCFTYPE RHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Apr 11 2006 time 16:09:23 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS/basicGAMESS-UK/dvb_sp.pun ****************************************************************************************** * * * divinylbenzene singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 0.116646 -2.714389 0.000000 optimise 2 c -0.116646 2.714389 0.000000 optimise 3 c -2.239286 -1.417271 0.000000 optimise 4 c 2.239286 1.417271 0.000000 optimise 5 c -2.356755 1.231071 0.000000 optimise 6 c 2.356755 -1.231071 0.000000 optimise 7 h -4.000945 -2.516296 0.000000 optimise 8 h 4.000945 2.516296 0.000000 optimise 9 h -4.206809 2.169528 0.000000 optimise 10 h 4.206809 -2.169528 0.000000 optimise 11 c -0.145411 5.547708 0.000000 optimise 12 c 0.145411 -5.547708 0.000000 optimise 13 h 1.735409 6.437852 0.000000 optimise 14 h -1.735409 -6.437852 0.000000 optimise 15 c -2.201003 7.041790 0.000000 optimise 16 c 2.201003 -7.041790 0.000000 optimise 17 h -4.132753 6.295534 0.000000 optimise 18 h 4.132753 -6.295534 0.000000 optimise 19 h -2.028792 9.106136 0.000000 optimise 20 h 2.028792 -9.106136 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.5062219 0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.0084126 1.7424433 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.0084126 -1.7424433 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 4.4741943 1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 -3.5914740 3.0830848 0.0000000 1 * * 1s * * * * * * h 1.0 3.5914740 -3.0830848 0.0000000 1 * * 1s * * * * * * c 6.0 1.1407401 5.4311064 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 3.1763691 5.8624452 0.0000000 1 * * 1s * * * * * * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * * 1s * * * * * * c 6.0 -0.5138755 7.3598334 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 -7.3598334 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.5657997 7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 2.5657997 -7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 0.1307943 9.3284830 0.0000000 1 * * 1s * * * * * * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE scf * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-5 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-09 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ======================================================================================================== list of 1-electron integrals in section 492 ------------------------------------------- potnuc,dx,dy,dz = 445.59072821 0.00000000 0.00000000 0.00000000 ******************************************************************************************************** s-matrix over gaussian basis set ---------------------------------- 1 2 3 4 5 6 7 8 9 10 11 12 1 1.0000 0.2484 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 -0.0008 0.0000 0.0000 0.0355 2 0.2484 1.0000 0.0000 0.0000 0.0000 0.0003 0.0215 -0.0066 -0.0345 0.0000 0.0355 0.3532 3 0.0000 0.0000 1.0000 0.0000 0.0000 0.0002 0.0066 0.0059 -0.0115 0.0000 -0.0436 -0.2811 4 0.0000 0.0000 0.0000 1.0000 0.0000 0.0008 0.0345 -0.0115 -0.0514 0.0000 0.0395 0.2549 5 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 6 0.0000 0.0003 0.0002 0.0008 0.0000 1.0000 0.2484 0.0000 0.0000 0.0000 0.0000 0.0016 7 0.0003 0.0215 0.0066 0.0345 0.0000 0.2484 1.0000 0.0000 0.0000 0.0000 0.0016 0.0560 8 -0.0002 -0.0066 0.0059 -0.0115 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0024 -0.0542 9 -0.0008 -0.0345 -0.0115 -0.0514 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0028 -0.0633 10 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 11 0.0000 0.0355 -0.0436 0.0395 0.0000 0.0000 0.0016 -0.0024 -0.0028 0.0000 1.0000 0.2484 12 0.0355 0.3532 -0.2811 0.2549 0.0000 0.0016 0.0560 -0.0542 -0.0633 0.0000 0.2484 1.0000 13 0.0436 0.2811 -0.0872 0.2642 0.0000 0.0024 0.0542 -0.0344 -0.0673 0.0000 0.0000 0.0000 14 -0.0395 -0.2549 0.2642 -0.0354 0.0000 0.0028 0.0633 -0.0673 -0.0554 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.2042 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 16 0.0000 0.0016 0.0024 0.0028 0.0000 0.0000 0.0355 0.0436 -0.0395 0.0000 0.0000 0.0004 17 0.0016 0.0560 0.0542 0.0633 0.0000 0.0355 0.3532 0.2811 -0.2549 0.0000 0.0004 0.0255 18 -0.0024 -0.0542 -0.0344 -0.0673 0.0000 -0.0436 -0.2811 -0.0872 0.2642 0.0000 -0.0010 -0.0388 19 -0.0028 -0.0633 -0.0673 -0.0554 0.0000 0.0395 0.2549 0.2642 -0.0354 0.0000 -0.0003 -0.0133 20 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 0.0000 0.2042 0.0000 0.0000 21 0.0000 0.0015 -0.0012 0.0034 0.0000 0.0000 0.0356 -0.0554 -0.0203 0.0000 0.0000 0.0373 22 0.0015 0.0553 -0.0264 0.0780 0.0000 0.0356 0.3539 -0.3567 -0.1309 0.0000 0.0373 0.3632 23 0.0012 0.0264 0.0090 0.0410 0.0000 0.0554 0.3567 -0.2638 -0.1719 0.0000 -0.0116 -0.0726 24 -0.0034 -0.0780 0.0410 -0.0980 0.0000 0.0203 0.1309 -0.1719 0.1417 0.0000 -0.0607 -0.3800 25 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 0.0000 0.2048 0.0000 0.0000 26 0.0000 0.0356 0.0554 0.0203 0.0000 0.0000 0.0015 0.0012 -0.0034 0.0000 0.0000 0.0017 27 0.0356 0.3539 0.3567 0.1309 0.0000 0.0015 0.0553 0.0264 -0.0780 0.0000 0.0017 0.0590 28 -0.0554 -0.3567 -0.2638 -0.1719 0.0000 -0.0012 -0.0264 0.0090 0.0410 0.0000 -0.0039 -0.0855 29 -0.0203 -0.1309 -0.1719 0.1417 0.0000 0.0034 0.0780 0.0410 -0.0980 0.0000 0.0008 0.0167 30 0.0000 0.0000 0.0000 0.0000 0.2048 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 31 0.0051 0.0928 -0.1157 0.0334 0.0000 0.0001 0.0059 -0.0075 -0.0063 0.0000 0.0610 0.4857 32 0.0001 0.0059 0.0075 0.0063 0.0000 0.0051 0.0928 0.1157 -0.0334 0.0000 0.0000 0.0018 33 0.0001 0.0059 -0.0046 0.0086 0.0000 0.0051 0.0925 -0.1195 0.0121 0.0000 0.0053 0.0957 34 0.0051 0.0925 0.1195 -0.0121 0.0000 0.0001 0.0059 0.0046 -0.0086 0.0000 0.0001 0.0061 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.0109 0.0479 0.0000 0.0000 0.0000 36 0.0000 0.0003 0.0001 0.0005 0.0000 0.0294 0.3169 0.0777 0.3427 0.0000 0.0000 0.0014 37 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0109 -0.0777 0.1531 -0.1072 0.0000 0.0000 -0.0014 38 0.0000 -0.0005 -0.0002 -0.0011 0.0000 -0.0479 -0.3427 -0.1072 -0.2954 0.0000 0.0000 -0.0025 39 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.1774 0.0000 0.0000 40 0.0000 0.0294 -0.0109 -0.0479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 41 0.0294 0.3169 -0.0777 -0.3427 0.0000 0.0000 0.0003 -0.0001 -0.0005 0.0000 0.0012 0.0486 42 0.0109 0.0777 0.1531 -0.1072 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0008 -0.0210 43 0.0479 0.3427 -0.1072 -0.2954 0.0000 0.0000 0.0005 -0.0002 -0.0011 0.0000 0.0028 0.0703 44 0.0000 0.0000 0.0000 0.0000 0.1774 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 45 0.0000 0.0001 0.0001 0.0002 0.0000 0.0048 0.0896 0.0748 0.0897 0.0000 0.0000 0.0002 46 0.0048 0.0896 -0.0748 -0.0897 0.0000 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.0013 0.0355 47 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0006 0.0027 0.0000 0.0000 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0467 -0.0152 0.0692 0.0000 0.0000 0.0002 49 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0152 0.0136 0.0246 0.0000 0.0000 -0.0001 50 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0692 0.0246 -0.0932 0.0000 0.0000 -0.0004 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 52 0.0000 0.0011 0.0006 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 0.0011 0.0467 0.0152 -0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 54 -0.0006 -0.0152 0.0136 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 55 0.0027 0.0692 0.0246 -0.0932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 56 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 0.0001 0.0000 0.0007 0.0242 -0.0208 0.0298 0.0000 0.0000 0.0008 58 0.0007 0.0242 0.0208 -0.0298 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0007 59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0048 -0.0005 0.0081 0.0000 0.0000 0.0000 60 0.0001 0.0048 0.0005 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 13 14 15 16 17 18 19 20 21 22 23 24 1 0.0436 -0.0395 0.0000 0.0000 0.0016 -0.0024 -0.0028 0.0000 0.0000 0.0015 0.0012 -0.0034 2 0.2811 -0.2549 0.0000 0.0016 0.0560 -0.0542 -0.0633 0.0000 0.0015 0.0553 0.0264 -0.0780 3 -0.0872 0.2642 0.0000 0.0024 0.0542 -0.0344 -0.0673 0.0000 -0.0012 -0.0264 0.0090 0.0410 4 0.2642 -0.0354 0.0000 0.0028 0.0633 -0.0673 -0.0554 0.0000 0.0034 0.0780 0.0410 -0.0980 5 0.0000 0.0000 0.2042 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 0.0000 6 0.0024 0.0028 0.0000 0.0000 0.0355 -0.0436 0.0395 0.0000 0.0000 0.0356 0.0554 0.0203 7 0.0542 0.0633 0.0000 0.0355 0.3532 -0.2811 0.2549 0.0000 0.0356 0.3539 0.3567 0.1309 8 -0.0344 -0.0673 0.0000 0.0436 0.2811 -0.0872 0.2642 0.0000 -0.0554 -0.3567 -0.2638 -0.1719 9 -0.0673 -0.0554 0.0000 -0.0395 -0.2549 0.2642 -0.0354 0.0000 -0.0203 -0.1309 -0.1719 0.1417 10 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 0.0000 0.2042 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0010 -0.0003 0.0000 0.0000 0.0373 -0.0116 -0.0607 12 0.0000 0.0000 0.0000 0.0004 0.0255 -0.0388 -0.0133 0.0000 0.0373 0.3632 -0.0726 -0.3800 13 1.0000 0.0000 0.0000 0.0010 0.0388 -0.0539 -0.0219 0.0000 0.0116 0.0726 0.1929 -0.0996 14 0.0000 1.0000 0.0000 0.0003 0.0133 -0.0219 0.0023 0.0000 0.0607 0.3800 -0.0996 -0.3088 15 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000 0.0000 16 0.0010 0.0003 0.0000 1.0000 0.2484 0.0000 0.0000 0.0000 0.0000 0.0017 0.0039 -0.0008 17 0.0388 0.0133 0.0000 0.2484 1.0000 0.0000 0.0000 0.0000 0.0017 0.0590 0.0855 -0.0167 18 -0.0539 -0.0219 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0039 -0.0855 -0.1122 0.0267 19 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0.0000 -0.0004 29 0.0000 -0.0001 0.0000 -0.0003 -0.0214 -0.0100 -0.0328 0.0000 0.0000 -0.0366 0.0000 -0.0015 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 31 0.0000 -0.0001 0.0000 0.0000 0.0011 -0.0014 0.0016 0.0000 0.0003 0.0002 0.0000 0.0002 32 0.0014 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0003 0.0002 0.0000 33 -0.0238 -0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0875 0.0000 0.0026 0.0000 34 0.0000 0.0000 0.0000 0.0009 0.0276 0.0238 0.0331 0.0000 0.0000 0.0875 0.0000 0.0026 35 0.0462 -0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0058 0.0000 36 0.2654 -0.3094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.0000 0.1019 0.0000 37 -0.0036 0.2785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1163 0.0000 -0.0328 0.0000 38 0.2785 -0.0894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0518 0.0000 0.1264 0.0000 39 0.0000 0.0000 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 0.0428 -0.0462 0.0538 0.0000 0.0000 0.0055 0.0000 0.0058 41 0.0000 0.0000 0.0000 0.0428 0.3929 -0.2654 0.3094 0.0000 0.0000 0.0989 0.0000 0.1019 42 0.0000 0.0000 0.0000 0.0462 0.2654 -0.0036 0.2785 0.0000 0.0000 0.1163 0.0000 0.0328 43 0.0000 0.0000 0.0000 -0.0538 -0.3094 0.2785 -0.0894 0.0000 0.0000 -0.0518 0.0000 -0.1264 44 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2353 0.0000 0.0000 0.0000 0.0000 45 0.1255 -0.0509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0552 0.0000 46 0.0000 0.0000 0.0000 0.0061 0.1062 -0.1255 0.0509 0.0000 0.0000 0.0146 0.0000 0.0552 47 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0614 0.0000 0.0614 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4874 0.0000 0.4872 0.0000 49 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4610 0.0000 0.1448 0.0000 50 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0628 0.0000 0.4420 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.0000 1.0000 0.2484 0.0000 0.0000 0.0000 0.0000 0.0614 0.0000 0.0614 53 0.0000 0.0000 0.0000 0.2484 1.0000 0.0000 0.0000 0.0000 0.0000 0.4874 0.0000 0.4872 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.4610 0.0000 -0.1448 55 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0628 0.0000 -0.4420 56 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 57 -0.4610 -0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.1499 0.0000 58 0.0000 0.0000 0.0000 0.0614 0.4874 0.4610 0.0628 0.0000 0.0000 1.0000 0.0000 0.1499 59 0.1448 0.4420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1499 0.0000 1.0000 0.0000 60 0.0000 0.0000 0.0000 0.0614 0.4872 -0.1448 -0.4420 0.0000 0.0000 0.1499 0.0000 1.0000 ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.25 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.590728211204 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 5 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.25428201 -827.84501022 -827.84501022 0.04576335 1.000 1.000 0.000000000 2 2 -382.29494240 -827.88567061 -0.04066039 0.01976342 1.000 1.000 0.000000000 3 3 -382.30409414 -827.89482235 -0.00915174 0.01046813 1.000 0.000 0.000000000 4 0 -382.30698912 -827.89771733 -0.00289498 0.00572710 0.000 0.000 0.000046334 5 1 -382.30815060 -827.89887881 -0.00116148 0.00087703 0.000 0.000 0.000004399 6 2 -382.30817290 -827.89890111 -0.00002230 0.00063198 0.000 0.000 0.000000354 7 3 -382.30817724 -827.89890545 -0.00000434 0.00018543 0.000 0.000 0.000000042 8 4 -382.30817777 -827.89890599 -0.00000053 0.00006583 0.000 0.000 0.000000005 9 5 -382.30817784 -827.89890605 -0.00000006 0.00001485 0.000 0.000 0.000000000 10 6 -382.30817784 -827.89890606 -0.00000001 0.00000109 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 24.61 seconds -------------- number of quadrature points 110024 integrated electron count 69.9997033513 relative error -0.42E-05 XC energy -46.7813746437 electronic energy -827.8989060552 nuclear energy 445.5907282112 total energy -382.3081778439 convergence on density 0.0000042733 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0457633 ( 10 47) (*) 0.0457633 ( 10 47) 2 0.0197634 ( 16 45) (*) 0.0197634 ( 16 45) 3 0.0104681 ( 16 45) (*) 0.0104681 ( 16 45) 4 0.0066891 ( 19 48) 0.0057271 ( 17 50) (*) 5 0.0005064 ( 25 47) 0.0008770 ( 22 49) (*) 6 0.0002300 ( 33 39) 0.0006320 ( 33 39) (*) 7 0.0000718 ( 28 39) 0.0001854 ( 35 40) (*) 8 0.0000292 ( 35 38) 0.0000658 ( 35 38) (*) 9 0.0000091 ( 19 48) 0.0000148 ( 28 36) (*) 10 0.0000007 ( 19 48) 0.0000011 ( 26 58) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02038614 -272.6712 2.0000 2 1 -10.02033955 -272.6700 2.0000 3 3 -10.00830887 -272.3426 2.0000 4 1 -10.00830787 -272.3426 2.0000 5 1 -10.00673059 -272.2997 2.0000 6 3 -10.00672914 -272.2996 2.0000 7 3 -10.00606246 -272.2815 2.0000 8 1 -10.00591835 -272.2775 2.0000 9 3 -9.99234506 -271.9082 2.0000 10 1 -9.99234499 -271.9082 2.0000 11 1 -0.80904559 -22.0155 2.0000 12 3 -0.75355560 -20.5055 2.0000 13 1 -0.71783238 -19.5334 2.0000 14 3 -0.69943045 -19.0327 2.0000 15 3 -0.66750253 -18.1638 2.0000 16 1 -0.58815769 -16.0047 2.0000 17 1 -0.55882883 -15.2067 2.0000 18 3 -0.53174177 -14.4696 2.0000 19 1 -0.51008492 -13.8803 2.0000 20 1 -0.45755372 -12.4508 2.0000 21 3 -0.43893342 -11.9441 2.0000 22 3 -0.41068596 -11.1754 2.0000 23 3 -0.39762105 -10.8199 2.0000 24 1 -0.39583314 -10.7713 2.0000 25 3 -0.37363322 -10.1672 2.0000 26 3 -0.35118924 -9.5564 2.0000 27 1 -0.34721498 -9.4483 2.0000 28 2 -0.32413206 -8.8202 2.0000 29 3 -0.31126845 -8.4701 2.0000 30 1 -0.29292992 -7.9711 2.0000 31 1 -0.28705118 -7.8111 2.0000 32 4 -0.26324329 -7.1633 2.0000 33 2 -0.21238720 -5.7794 2.0000 34 4 -0.19480072 -5.3008 2.0000 35 4 -0.15315736 -4.1677 2.0000 36 2 0.03738679 1.0174 0.0000 37 2 0.09032691 2.4579 0.0000 38 4 0.11040529 3.0043 0.0000 39 2 0.18174564 4.9456 0.0000 40 4 0.27207401 7.4036 0.0000 41 1 0.33181045 9.0291 0.0000 42 3 0.34068534 9.2706 0.0000 43 3 0.37858357 10.3019 0.0000 44 1 0.38063041 10.3576 0.0000 45 1 0.41067503 11.1751 0.0000 46 3 0.41186879 11.2076 0.0000 47 3 0.42552656 11.5793 0.0000 48 1 0.43883862 11.9415 0.0000 49 3 0.45276270 12.3204 0.0000 50 1 0.47787141 13.0037 0.0000 51 1 0.52620337 14.3189 0.0000 52 3 0.54495140 14.8290 0.0000 53 1 0.57526114 15.6538 0.0000 54 3 0.59862244 16.2895 0.0000 55 3 0.62500034 17.0073 0.0000 56 1 0.63826554 17.3683 0.0000 57 1 0.68279987 18.5801 0.0000 58 3 0.71588637 19.4804 0.0000 59 1 0.77820664 21.1763 0.0000 60 3 0.79344171 21.5909 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02038614 -272.6712 1 2.000000 1 bu 2 2 - 2 1 ag -10.02033955 -272.6700 1 2.000000 1 ag 3 3 - 4 1 e? -10.00830887 -272.3426 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00673059 -272.2997 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00606246 -272.2815 1 2.000000 4 bu 6 8 - 8 4 ag -10.00591835 -272.2775 1 2.000000 4 ag 7 9 - 10 3 e? -9.99234506 -271.9082 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80904559 -22.0155 1 2.000000 6 ag 9 12 - 12 6 bu -0.75355560 -20.5055 1 2.000000 6 bu 10 13 - 13 7 ag -0.71783238 -19.5334 1 2.000000 7 ag 11 14 - 14 7 bu -0.69943045 -19.0327 1 2.000000 7 bu 12 15 - 15 8 bu -0.66750253 -18.1638 1 2.000000 8 bu 13 16 - 16 8 ag -0.58815769 -16.0047 1 2.000000 8 ag 14 17 - 17 9 ag -0.55882883 -15.2067 1 2.000000 9 ag 15 18 - 18 9 bu -0.53174177 -14.4696 1 2.000000 9 bu 16 19 - 19 10 ag -0.51008492 -13.8803 1 2.000000 10 ag 17 20 - 20 11 ag -0.45755372 -12.4508 1 2.000000 11 ag 18 21 - 21 10 bu -0.43893342 -11.9441 1 2.000000 10 bu 19 22 - 22 11 bu -0.41068596 -11.1754 1 2.000000 11 bu 20 23 - 23 12 bu -0.39762105 -10.8199 1 2.000000 12 bu 21 24 - 24 12 ag -0.39583314 -10.7713 1 2.000000 12 ag 22 25 - 25 13 bu -0.37363322 -10.1672 1 2.000000 13 bu 23 26 - 26 14 bu -0.35118924 -9.5564 1 2.000000 14 bu 24 27 - 27 13 ag -0.34721498 -9.4483 1 2.000000 13 ag 25 28 - 28 1 au -0.32413206 -8.8202 1 2.000000 1 au 26 29 - 29 15 bu -0.31126845 -8.4701 1 2.000000 15 bu 27 30 - 30 14 ag -0.29292992 -7.9711 1 2.000000 14 ag 28 31 - 31 15 ag -0.28705118 -7.8111 1 2.000000 15 ag 29 32 - 32 1 bg -0.26324329 -7.1633 1 2.000000 1 bg 30 33 - 33 2 au -0.21238720 -5.7794 1 2.000000 2 au 31 34 - 34 2 bg -0.19480072 -5.3008 1 2.000000 2 bg 32 35 - 35 3 bg -0.15315736 -4.1677 1 2.000000 3 bg 33 36 - 36 3 au 0.03738679 1.0174 1 0.000000 3 au 34 37 - 37 4 au 0.09032691 2.4579 1 0.000000 4 au 35 38 - 38 4 bg 0.11040529 3.0043 1 0.000000 4 bg 36 39 - 39 5 au 0.18174564 4.9456 1 0.000000 5 au 37 40 - 40 5 bg 0.27207401 7.4036 1 0.000000 5 bg 38 41 - 41 16 ag 0.33181045 9.0291 1 0.000000 16 ag 39 42 - 42 16 bu 0.34068534 9.2706 1 0.000000 16 bu 40 43 - 43 17 bu 0.37858357 10.3019 1 0.000000 17 bu 41 44 - 44 17 ag 0.38063041 10.3576 1 0.000000 17 ag 42 45 - 45 18 ag 0.41067503 11.1751 1 0.000000 18 ag 43 46 - 46 18 bu 0.41186879 11.2076 1 0.000000 18 bu 44 47 - 47 19 bu 0.42552656 11.5793 1 0.000000 19 bu 45 48 - 48 19 ag 0.43883862 11.9415 1 0.000000 19 ag 46 49 - 49 20 bu 0.45276270 12.3204 1 0.000000 20 bu 47 50 - 50 20 ag 0.47787141 13.0037 1 0.000000 20 ag 48 51 - 51 21 ag 0.52620337 14.3189 1 0.000000 21 ag 49 52 - 52 21 bu 0.54495140 14.8290 1 0.000000 21 bu 50 53 - 53 22 ag 0.57526114 15.6538 1 0.000000 22 ag 51 54 - 54 22 bu 0.59862244 16.2895 1 0.000000 22 bu 52 55 - 55 23 bu 0.62500034 17.0073 1 0.000000 23 bu 53 56 - 56 23 ag 0.63826554 17.3683 1 0.000000 23 ag 54 57 - 57 24 ag 0.68279987 18.5801 1 0.000000 24 ag 55 58 - 58 24 bu 0.71588637 19.4804 1 0.000000 24 bu 56 59 - 59 25 ag 0.77820664 21.1763 1 0.000000 25 ag 57 60 - 60 25 bu 0.79344171 21.5909 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0204 -10.0203 -10.0083 -10.0083 -10.0067 -10.0067 -10.0061 -10.0059 -9.9923 -9.9923 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6993 0.6993 0.0282 -0.0284 0.0043 -0.0278 0.0048 0.0285 -0.0002 0.0002 2 1 c s 0.0315 0.0313 -0.0041 0.0041 -0.0011 0.0081 -0.0015 -0.0074 -0.0002 0.0002 3 1 c x 0.0001 0.0000 0.0008 -0.0008 -0.0052 0.0015 0.0049 0.0002 0.0000 0.0000 4 1 c y 0.0009 0.0007 0.0041 -0.0041 0.0006 0.0030 -0.0015 -0.0031 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6993 0.6993 -0.0282 -0.0284 0.0043 0.0278 -0.0048 0.0285 0.0002 0.0002 7 2 c s -0.0315 0.0313 0.0041 0.0041 -0.0011 -0.0081 0.0015 -0.0074 0.0002 0.0002 8 2 c x 0.0001 0.0000 0.0008 0.0008 0.0052 0.0015 0.0049 -0.0002 0.0000 0.0000 9 2 c y 0.0009 -0.0007 0.0041 0.0041 -0.0006 0.0030 -0.0015 0.0031 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s -0.0185 -0.0189 -0.0077 0.0109 -0.4164 -0.3985 0.5757 0.5629 -0.0003 0.0006 12 3 c s -0.0077 -0.0069 -0.0005 0.0005 -0.0236 -0.0231 0.0217 0.0208 0.0000 -0.0001 13 3 c x -0.0035 -0.0032 -0.0001 0.0002 -0.0011 -0.0012 0.0002 -0.0002 0.0000 0.0000 14 3 c y 0.0027 0.0031 0.0000 -0.0001 -0.0037 -0.0039 -0.0020 -0.0022 -0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s 0.0185 -0.0189 0.0077 0.0109 -0.4164 0.3985 -0.5757 0.5629 0.0003 0.0006 17 4 c s 0.0077 -0.0069 0.0005 0.0005 -0.0236 0.0231 -0.0217 0.0208 0.0000 -0.0001 18 4 c x -0.0035 0.0032 -0.0001 -0.0002 0.0011 -0.0012 0.0002 0.0002 0.0000 0.0000 19 4 c y 0.0027 -0.0031 0.0000 0.0001 0.0037 -0.0039 -0.0020 0.0022 -0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s 0.0188 -0.0190 0.0064 0.0089 0.5627 0.5748 0.3998 0.4167 0.0008 0.0009 22 5 c s 0.0077 -0.0069 0.0004 0.0004 0.0287 0.0292 0.0122 0.0130 0.0000 0.0000 23 5 c x 0.0042 -0.0041 0.0001 0.0002 -0.0001 0.0001 0.0010 0.0007 0.0000 0.0000 24 5 c y 0.0012 -0.0017 -0.0001 0.0000 -0.0031 -0.0032 0.0031 0.0031 -0.0001 -0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s -0.0188 -0.0190 -0.0064 0.0089 0.5627 -0.5748 -0.3998 0.4167 -0.0008 0.0009 27 6 c s -0.0077 -0.0069 -0.0004 0.0004 0.0287 -0.0292 -0.0122 0.0130 0.0000 0.0000 28 6 c x 0.0042 0.0041 0.0001 -0.0002 0.0001 0.0001 0.0010 -0.0007 0.0000 0.0000 29 6 c y 0.0012 0.0017 -0.0001 0.0000 0.0031 -0.0032 0.0031 -0.0031 -0.0001 0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s 0.0003 0.0002 0.0001 -0.0001 0.0039 0.0038 -0.0051 -0.0051 0.0000 0.0000 32 8 h s -0.0003 0.0002 -0.0001 -0.0001 0.0039 -0.0038 0.0051 -0.0051 0.0000 0.0000 33 9 h s -0.0003 0.0002 0.0001 0.0001 -0.0052 -0.0053 -0.0035 -0.0038 0.0001 0.0001 34 10 h s 0.0003 0.0002 -0.0001 0.0001 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3766 -0.4139 -0.0020 0.2237 0.2563 0.0051 0.5223 -0.5288 0.2871 40 12 c s -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3766 -0.4139 0.0020 -0.2237 0.2563 0.0051 -0.5223 -0.5288 -0.2871 45 13 h s -0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2718 -0.4180 0.0076 0.3969 -0.4496 0.0091 -0.5233 0.3797 -0.1557 52 16 c s -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2718 -0.4180 -0.0076 -0.3969 -0.4496 0.0091 0.5233 0.3797 0.1557 57 17 h s -0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 24.61 seconds -------------------------------------------------------------------------------------------------------- ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 24.61 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99066 1.98479 2 1 c s 1.14685 1.04816 3 1 c x 0.94446 0.99579 4 1 c y 0.92915 0.97508 5 1 c z 0.99334 0.99243 6 2 c s 1.99066 1.98479 7 2 c s 1.14685 1.04816 8 2 c x 0.94446 0.99579 9 2 c y 0.92915 0.97508 10 2 c z 0.99334 0.99243 11 3 c s 1.99080 1.98529 12 3 c s 1.16050 1.04692 13 3 c x 0.97420 1.00711 14 3 c y 0.94967 1.00281 15 3 c z 1.00154 1.00186 16 4 c s 1.99080 1.98529 17 4 c s 1.16050 1.04692 18 4 c x 0.97420 1.00711 19 4 c y 0.94967 1.00281 20 4 c z 1.00154 1.00186 21 5 c s 1.99077 1.98525 22 5 c s 1.15820 1.04449 23 5 c x 0.96445 1.00530 24 5 c y 0.96263 1.00777 25 5 c z 1.00098 1.00138 26 6 c s 1.99077 1.98525 27 6 c s 1.15820 1.04449 28 6 c x 0.96445 1.00530 29 6 c y 0.96263 1.00777 30 6 c z 1.00098 1.00138 31 7 h s 0.92228 0.95802 32 8 h s 0.92228 0.95802 33 9 h s 0.92085 0.95638 34 10 h s 0.92085 0.95638 35 11 c s 1.99089 1.98538 36 11 c s 1.16353 1.04867 37 11 c x 0.98845 1.02086 38 11 c y 0.93539 0.98654 39 11 c z 0.99808 0.99746 40 12 c s 1.99089 1.98538 41 12 c s 1.16353 1.04867 42 12 c x 0.98845 1.02086 43 12 c y 0.93539 0.98654 44 12 c z 0.99808 0.99746 45 13 h s 0.92305 0.95875 46 14 h s 0.92305 0.95875 47 15 c s 1.99097 1.98568 48 15 c s 1.17804 1.04750 49 15 c x 0.99219 1.02578 50 15 c y 0.98746 1.02567 51 15 c z 1.00607 1.00687 52 16 c s 1.99097 1.98568 53 16 c s 1.17804 1.04750 54 16 c x 0.99219 1.02578 55 16 c y 0.98746 1.02567 56 16 c z 1.00607 1.00687 57 17 h s 0.92378 0.95692 58 18 h s 0.92378 0.95692 59 19 h s 0.92078 0.95508 60 20 h s 0.92078 0.95508 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 6.00446 5.99625 2 c 6.0 6.00446 5.99625 3 c 6.0 6.07671 6.04399 4 c 6.0 6.07671 6.04399 5 c 6.0 6.07702 6.04419 6 c 6.0 6.07702 6.04419 7 h 1.0 0.92228 0.95802 8 h 1.0 0.92228 0.95802 9 h 1.0 0.92085 0.95638 10 h 1.0 0.92085 0.95638 11 c 6.0 6.07633 6.03890 12 c 6.0 6.07633 6.03890 13 h 1.0 0.92305 0.95875 14 h 1.0 0.92305 0.95875 15 c 6.0 6.15474 6.09151 16 c 6.0 6.15474 6.09151 17 h 1.0 0.92378 0.95692 18 h 1.0 0.92378 0.95692 19 h 1.0 0.92078 0.95508 20 h 1.0 0.92078 0.95508 end of wavefunction analysis at 24.62 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 24.62 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 24.62 seconds *summary of dumpfile on ed3 at block 1 * *current length= 361 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 267 41 * 205 5 245 4 * 206 6 249 4 * 207 7 316 4 * 208 8 320 41 * 209 9 361 1 * 213 13 201 1 * 242 42 308 4 * 244 44 193 7 * 253 53 206 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 253 1 * 467 167 254 13 * 490 51 235 5 * 491 1 61 61 * 492 2 210 25 * 493 15 6 1 * 494 16 315 1 * 496 18 21 40 * 497 19 240 5 * 499 99 312 3 * 501 21 2 4 * 504 23 202 4 *summary of vector sections * *section type created: title: * 1 rhf 16:09:23 on Apr 11 divinylbenzene singlepoint file positions lfn block length =================== ed2 1021 1021 ed3 268 268 ed7 67 67 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.04 0.01 0.06 vector generation 0.01 0.04 0.02 0.07 2e-integral evaluation 0.23 0.93 0.24 0.97 scf 0.37 1.50 0.40 1.62 wave-function analysis 0.01 0.04 0.01 0.04 ExCorr. energy 23.99 97.44 24.04 97.23 other 0.00 0.00 0.00 0.01 ****************************************************************************** Total 24.62 24.73 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 150539 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/water_mp2.out0000664000175000017500000006272612106006202021503 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/vmware/Tools/GAMESS-UK-7.0/myruns/water_mp2.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> water singlepoint >>>>> GEOMETRY BOHR >>>>> 0.0000000000 -0.1260041826 0.0000000000 8.00 o >>>>> 1.4941102553 0.9998886515 0.0000000000 1.00 h >>>>> -1.4941102553 0.9998886515 0.0000000000 1.00 h >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE SCF >>>>> SCFTYPE MP2 >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : vmware-bavm GAMESS-UK Executable: /home/vmware/Tools/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name vmware date Feb 16 2007 time 06:10:15 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/vmware/Tools/GAMESS-UK-7.0/myruns/water_mp2.pun ****************************************************************************************** * * * water singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 o 0.000000 -0.126004 0.000000 optimise 2 h 1.494110 0.999889 0.000000 optimise 3 h -1.494110 0.999889 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnv order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * o 8.0 0.0000000 0.0000000 -0.2251786 2 * * 1s 2sp * * * * * * h 1.0 0.0000000 1.4941103 0.9007143 1 * * 1s * * * * * * h 1.0 0.0000000 -1.4941103 0.9007143 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= o 1 1s 1 130.709321 4.251943 ( 0.154329 ) 1 1s 2 23.808866 4.112294 ( 0.535328 ) 1 1s 3 6.443608 1.281623 ( 0.444635 ) 2 2sp 4 5.033151 -0.239413 ( -0.099967 ) 1.675450 ( 0.155916 ) 2 2sp 5 1.169596 0.320234 ( 0.399513 ) 1.053568 ( 0.607684 ) 2 2sp 6 0.380389 0.241686 ( 0.700115 ) 0.166903 ( 0.391957 ) h 4 1s 7 3.425251 0.276934 ( 0.154329 ) 4 1s 8 0.623914 0.267839 ( 0.535328 ) 4 1s 9 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 4 total number of basis functions 7 number of electrons 10 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 5 number of occupied orbitals (beta ) 5 total number of atoms 3 **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE scf * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Level shifting * * Level shifter = 1.000 to cycle 5 then 0.300 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 the following orbitals included in active list ============================================== function e/i label function e/i label function e/i label function e/i label function e/i label -------------------------------------------------------------------------------------------------------------- 1 1 2 2 3 3 4 4 5 5 6 6 7 7 no functions specified in frozen core list secondary mainfile ------------------ ddnames ed4 starting blocks 1 terminal blocks 0 2-electron mo integral files ---------------------------- ddnames ed6 starting blocks 1 terminal blocks 0 4-index accuracy factor 0.1E-09 blocking factor for sort file = 10 route transformed core hamiltonian to section 466 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--2 1.8708287 1--3 1.8708287 (0.9900000) (0.9900000) =========== bond angles =========== 2--1--3 106.000000 =============== dihedral angles =============== --- none --- ***************** vector generation ***************** point group used for symmetry adaption: C2v ============================== irrep no. of symmetry adapted basis functions ============================== 1 4 2 1 3 2 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -74.71095595 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.00 seconds end of 2-electron integral evaluation at 0.00 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 8.887006908620 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -74.92312952 -83.81013643 -83.81013643 0.13956078 1.000 1.000 0.000000000 2 2 -74.95675063 -83.84375754 -0.03362111 0.06001019 1.000 1.000 0.000000000 3 3 -74.96278020 -83.84978711 -0.00602957 0.02425435 1.000 0.000 0.000000000 4 4 -74.96392692 -83.85093383 -0.00114672 0.01070627 1.000 0.000 0.000000000 5 0 -74.96421217 -83.85121908 -0.00028526 0.00475233 0.000 0.000 0.000001230 6 1 -74.96432812 -83.85133503 -0.00011595 0.00040270 0.000 0.000 0.000000086 7 2 -74.96432877 -83.85133568 -0.00000065 0.00005581 0.000 0.000 0.000000000 8 3 -74.96432879 -83.85133570 -0.00000002 0.00000024 0.000 0.000 0.000000000 9 4 -74.96432879 -83.85133570 0.00000000 0.00000001 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 9 cycles at 0.01 seconds -------------- electronic energy -83.8513356998 nuclear energy 8.8870069086 total energy -74.9643287912 convergence on density 0.0000000789 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.1395608 ( 3 7) (*) 0.1395608 ( 3 7) 2 0.0600102 ( 3 7) (*) 0.0600102 ( 3 7) 3 0.0242543 ( 3 7) (*) 0.0242543 ( 3 7) 4 0.0107063 ( 3 7) (*) 0.0107063 ( 3 7) 5 0.0065240 ( 2 6) 0.0047523 ( 3 7) (*) 6 0.0005942 ( 4 6) 0.0004027 ( 4 6) (*) 7 0.0001031 ( 4 6) 0.0000558 ( 4 6) (*) 8 0.0000002 ( 1 6) 0.0000002 ( 1 6) (*) 9 0.0000000 ( 4 6) 0.0000000 ( 4 6) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 1 -20.24375469 -550.8660 2.0000 2 1 -1.25064475 -34.0321 2.0000 3 3 -0.60316625 -16.4131 2.0000 4 1 -0.44546984 -12.1220 2.0000 5 2 -0.38821461 -10.5640 2.0000 6 1 0.57074831 15.5310 0.0000 7 3 0.70859165 19.2819 0.0000 ======================================================== ====================================================================================== SYMMETRY ASSIGNMENT ====================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy energy (a.u.) energy (e.v) ====================================================================================== 1 1 - 1 1 a1 -20.24375469 -550.8660 1 2.000000 2 2 - 2 2 a1 -1.25064475 -34.0321 1 2.000000 3 3 - 3 1 b2 -0.60316625 -16.4131 1 2.000000 4 4 - 4 3 a1 -0.44546984 -12.1220 1 2.000000 5 5 - 5 1 b1 -0.38821461 -10.5640 1 2.000000 6 6 - 6 4 a1 0.57074831 15.5310 1 0.000000 7 7 - 7 2 b2 0.70859165 19.2819 1 0.000000 ====================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 4 a1 0 a2 1 b1 2 b2 --------------------------------------------------------------------------- Symmetry assignment was successfull. Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 0.5707 0.7086 1 2 3 4 5 6 7 1 1 o s -0.9942 -0.2342 0.0000 0.1005 0.0000 -0.1284 0.0000 2 1 o s -0.0259 0.8459 0.0000 -0.5214 0.0000 0.8325 0.0000 3 1 o x 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 4 1 o y 0.0000 0.0000 -0.6033 0.0000 0.0000 0.0000 -0.9765 5 1 o z -0.0040 0.1170 0.0000 0.7743 0.0000 0.7326 0.0000 6 2 h s 0.0056 0.1564 -0.4464 0.2891 0.0000 -0.7758 0.8089 7 3 h s 0.0056 0.1564 0.4464 0.2891 0.0000 -0.7758 -0.8089 end of closed shell scf at 0.01 seconds -------------------------------------------------------------------------------------------------------- commence mp integral transformation at 0.01 seconds route transformed core hamiltonian to section 466 effective nuclear repulsion term 0.888700690862E+01 ======================================================================================================== *********************** integral transformation *********************** start of 4-index transformation at 0.01 seconds performing in-core transformation integral subsets limited to only end of 4-index transformation at 0.01 seconds ****************************************** mp2 calculation ****************************************** mp2 correlation energy -0.03804993 mp4 renormalisation energy -0.00055843 c(0) 0.99274173 ****************************************** total energy (mp2) -75.00237872 ****************************************** ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 0.01 seconds mp2 density matrix not found analysing scf density matrix dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.6584044 0.6584044 total dipole moment = 0.6584044 (a.u.) 1.6733879 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 o s 1.99775 1.99609 2 1 o s 1.83608 1.69744 3 1 o x 2.00000 2.00000 4 1 o y 1.05644 1.08303 5 1 o z 1.44894 1.46130 6 2 h s 0.83039 0.88107 7 3 h s 0.83039 0.88107 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 o 8.0 8.33921 8.23786 2 h 1.0 0.83039 0.88107 3 h 1.0 0.83039 0.88107 mp2 density matrix not found **** mp2 natural orbitals not generated end of wavefunction analysis at 0.01 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 0.01 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 0.01 seconds *summary of dumpfile on ed3 at block 1 * *current length= 341 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 237 34 * 205 5 232 1 * 206 6 233 1 * 207 7 276 1 * 208 8 277 34 * 209 9 311 1 * 213 13 194 1 * 219 19 316 1 * 220 20 317 1 * 221 21 318 1 * 222 22 319 1 * 223 23 320 1 * 224 24 321 1 * 225 25 322 1 * 226 26 323 1 * 227 27 324 1 * 228 28 325 1 * 229 29 326 1 * 230 30 327 1 * 242 42 271 1 * 244 44 186 7 * 253 53 214 4 * 303 103 193 1 * 304 104 312 4 * 408 101 7 7 * 420 100 115 71 * 466 1004 328 14 * 467 167 234 3 * 470 1005 195 15 * 490 51 225 5 * 491 1 54 61 * 492 2 218 7 * 493 15 6 1 * 494 16 275 1 * 496 18 14 40 * 497 19 230 2 * 499 99 272 3 * 501 21 2 4 * 504 23 210 4 *summary of vector sections * *section type created: title: * 1 rhf 06:10:15 on Feb 16 water singlepoint file positions lfn block length =================== ed2 3 3 ed3 238 238 ed6 3 3 ed7 17 17 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.00 0.00 0.02 22.78 vector generation 0.00 0.00 0.00 3.47 2e-integral evaluation 0.00 0.00 0.00 3.10 scf 0.01 100.00 0.01 16.68 integral transformation 0.00 0.00 0.01 11.53 wave-function analysis 0.00 0.00 0.00 1.22 mp2 energy 0.00 0.00 0.00 2.30 other 0.00 0.00 0.03 38.92 ****************************************************************************** Total 0.01 0.09 ****************************************************************************** Memory high water mark ====================== *** accurate heap memory high water mark not available *** allocation of ALL memory occurred at some point *** the high water mark below excludes such allocations heap memory high water mark = 126866 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.out0000664000175000017500000214517312106006202021711 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/tmp/gamessuk/dvb_gopt.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene optimisiation >>>>> GEOMETRY ANGSTROM ALL >>>>> -0.29126593 -1.36424454 0.00000000 6 C1 >>>>> -1.32704602 -0.42995272 0.00000000 6 C >>>>> -1.03575481 0.93441021 0.00000000 6 C >>>>> 0.29126593 1.36424454 0.00000000 6 C >>>>> 1.32704602 0.42995272 0.00000000 6 C >>>>> 1.03575481 -0.93441021 0.00000000 6 C >>>>> -2.37312674 -0.76885967 0.00000000 1 H >>>>> -1.85222338 1.67097105 0.00000000 1 H >>>>> 2.37312674 0.76885967 0.00000000 1 H >>>>> 1.85222338 -1.67097105 0.00000000 1 H >>>>> 0.61280896 2.87030233 0.00000000 6 C >>>>> 1.63138838 3.19801551 0.00000000 1 H >>>>> -0.61280896 -2.87030233 0.00000000 6 C >>>>> -1.63138838 -3.19801551 0.00000000 1 H >>>>> -0.38987895 3.78199526 0.00000000 6 C >>>>> -1.41038749 3.46033966 0.00000000 1 H >>>>> -0.16025589 4.82706619 0.00000000 1 H >>>>> 0.38987895 -3.78199526 0.00000000 6 C >>>>> 1.41038749 -3.46033966 0.00000000 1 H >>>>> 0.16025589 -4.82706619 0.00000000 1 H >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE OPTIMIZE >>>>> SCFTYPE RHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Jul 22 2006 time 08:51:30 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/tmp/gamessuk/dvb_gopt.pun ****************************************************************************************** * * * divinylbenzene optimisiation * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c1 -0.550413 -2.578048 0.000000 optimise 2 c -2.507753 -0.812493 0.000000 optimise 3 c -1.957293 1.765779 0.000000 optimise 4 c 0.550413 2.578048 0.000000 optimise 5 c 2.507753 0.812493 0.000000 optimise 6 c 1.957293 -1.765779 0.000000 optimise 7 h -4.484559 -1.452934 0.000000 optimise 8 h -3.500195 3.157677 0.000000 optimise 9 h 4.484559 1.452934 0.000000 optimise 10 h 3.500195 -3.157677 0.000000 optimise 11 c 1.158041 5.424085 0.000000 optimise 12 h 3.082877 6.043373 0.000000 optimise 13 c -1.158041 -5.424085 0.000000 optimise 14 h -3.082877 -6.043373 0.000000 optimise 15 c -0.736764 7.146935 0.000000 optimise 16 h -2.665246 6.539094 0.000000 optimise 17 h -0.302840 9.121832 0.000000 optimise 18 c 0.736764 -7.146935 0.000000 optimise 19 h 2.665246 -6.539094 0.000000 optimise 20 h 0.302840 -9.121832 0.000000 optimise ------------------------------------------------------------------------ ============================= automatic z-matrix generation ============================= optimisation options:- all for bonding determination criterion is scaled by 1.10000002384186 11 fragments will be artifically linked 1 fragments will be artifically linked ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.394898 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.394898 ( 5) 3 63.307 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.540000 ( 6) 3 176.694 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.395112 ( 7) 4 119.999 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.099610 ( 8) 4 119.998 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.395112 ( 9) 4 119.999 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.099610 ( 10) 4 119.998 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.355200 ( 11) 4 120.227 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.070000 ( 12) 4 119.887 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.394898 ( 13) 5 119.999 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.099610 ( 14) 5 120.003 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.099610 ( 15) 14 119.998 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.070000 ( 16) 7 120.227 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.070000 ( 17) 7 119.887 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.540000 ( 18) 8 119.999 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.355200 ( 19) 14 120.227 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.070000 ( 20) 14 119.887 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.070000 ( 21) 19 120.227 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.070000 ( 22) 19 119.887 ( 43) 14 180.000 ( 63) 0 ======================================================================== ---------------------------------------------- variable value hessian ---------------------------------------------- b5 1.3948984 angs 1.000000 b6 1.3948984 angs 1.000000 b7 1.5400000 angs 1.000000 b8 1.3951117 angs 1.000000 b9 1.0996103 angs 1.000000 b10 1.3951117 angs 1.000000 b11 1.0996103 angs 1.000000 b12 1.3552000 angs 1.000000 b13 1.0700000 angs 1.000000 b14 1.3948984 angs 1.000000 b15 1.0996103 angs 1.000000 b16 1.0996103 angs 1.000000 b17 1.0700000 angs 1.000000 b18 1.0700000 angs 1.000000 b19 1.5400000 angs 1.000000 b20 1.3552000 angs 1.000000 b21 1.0700000 angs 1.000000 b22 1.0700000 angs 1.000000 b23 1.0700000 angs 1.000000 a6 63.3070965 degs 1.000000 a7 176.6935862 degs 1.000000 a8 119.9993169 degs 1.000000 a9 119.9978116 degs 1.000000 a10 119.9993174 degs 1.000000 a11 119.9978115 degs 1.000000 a12 120.2269492 degs 1.000000 a13 119.8865248 degs 1.000000 a14 119.9993174 degs 1.000000 a15 120.0028711 degs 1.000000 a16 119.9978116 degs 1.000000 a17 120.2269460 degs 1.000000 a18 119.8865270 degs 1.000000 a19 119.9993173 degs 1.000000 a20 120.2269492 degs 1.000000 a21 119.8865248 degs 1.000000 a22 120.2269460 degs 1.000000 a23 119.8865270 degs 1.000000 p7 180.0000000 degs 1.000000 p8 0.0000000 degs 1.000000 p9 -180.0000000 degs 1.000000 p10 0.0000000 degs 1.000000 p11 180.0000000 degs 1.000000 p12 -180.0000000 degs 1.000000 p13 0.0000000 degs 1.000000 p14 0.0000000 degs 1.000000 p15 -180.0000000 degs 1.000000 p16 -180.0000000 degs 1.000000 p17 0.0000000 degs 1.000000 p18 180.0000000 degs 1.000000 p19 -180.0000000 degs 1.000000 p20 0.0000000 degs 1.000000 p21 180.0000000 degs 1.000000 p22 0.0000000 degs 1.000000 p23 180.0000000 degs 1.000000 coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c1 -1.140862 0.000000 -1.919263 2 c 1.491623 0.000000 -2.054875 3 c -2.339716 0.000000 0.428314 4 c -2.723655 0.000000 -4.361373 5 c 2.925503 0.000000 0.157473 6 h 2.436576 0.000000 -3.905549 7 c -0.905837 0.000000 2.640662 8 h -4.414933 0.000000 0.535089 9 c -5.281724 0.000000 -4.239782 10 h -1.800494 0.000000 -6.160340 11 c 1.726648 0.000000 2.505049 12 h 5.000720 0.000000 0.050697 13 h -1.850790 0.000000 4.491335 14 h -6.215558 0.000000 -2.446331 15 h -6.371356 0.000000 -5.943076 16 c 3.309442 0.000000 4.947159 17 c 5.867510 0.000000 4.825568 18 h 2.386280 0.000000 6.746127 19 h 6.801344 0.000000 3.032117 20 h 6.957143 0.000000 6.528863 ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cs order of principal axis 0 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 0.0000000 point 3 : 0.0000000 0.0000000 0.0000000 directional parameter - -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c1 6.0 0.0000000 2.6365263 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 1.3185656 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 1.3185656 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 5.5467043 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 -1.3178133 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.0823536 2.3576368 0.0000000 1 * * 1s * * * * * * c 6.0 2.2828377 -1.3178134 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 4.0823536 2.3576368 0.0000000 1 * * 1s * * * * * * c 6.0 2.2127642 6.8359575 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -1.7531081 6.5542376 0.0000000 1 * * 1s * * * * * * c 6.0 0.0000000 -2.6357740 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.0823536 -2.3568846 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823536 -2.3568846 0.0000000 1 * * 1s * * * * * * h 1.0 3.9718275 5.8388579 0.0000000 1 * * 1s * * * * * * h 1.0 2.2007505 8.8579286 0.0000000 1 * * 1s * * * * * * c 6.0 0.0000000 -5.5459521 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2127642 -6.8352053 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 1.7531081 -6.5534854 0.0000000 1 * * 1s * * * * * * h 1.0 -3.9718275 -5.8381057 0.0000000 1 * * 1s * * * * * * h 1.0 -2.2007505 -8.8571764 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c1 1 1s 1 71.616837 2.707814 ( 0.154329 ) 1 1s 2 13.045096 2.618880 ( 0.535328 ) 1 1s 3 3.530512 0.816191 ( 0.444635 ) 2 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 2 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 2 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 3 1s 7 71.616837 2.707814 ( 0.154329 ) 3 1s 8 13.045096 2.618880 ( 0.535328 ) 3 1s 9 3.530512 0.816191 ( 0.444635 ) 4 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 5 1s 13 71.616837 2.707814 ( 0.154329 ) 5 1s 14 13.045096 2.618880 ( 0.535328 ) 5 1s 15 3.530512 0.816191 ( 0.444635 ) 6 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 6 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 6 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 19 71.616837 2.707814 ( 0.154329 ) 7 1s 20 13.045096 2.618880 ( 0.535328 ) 7 1s 21 3.530512 0.816191 ( 0.444635 ) 8 2sp 22 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 23 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 24 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 9 1s 25 71.616837 2.707814 ( 0.154329 ) 9 1s 26 13.045096 2.618880 ( 0.535328 ) 9 1s 27 3.530512 0.816191 ( 0.444635 ) 10 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 10 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 10 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 11 1s 31 3.425251 0.276934 ( 0.154329 ) 11 1s 32 0.623914 0.267839 ( 0.535328 ) 11 1s 33 0.168855 0.083474 ( 0.444635 ) c 12 1s 34 71.616837 2.707814 ( 0.154329 ) 12 1s 35 13.045096 2.618880 ( 0.535328 ) 12 1s 36 3.530512 0.816191 ( 0.444635 ) 13 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 13 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 13 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 40 3.425251 0.276934 ( 0.154329 ) 14 1s 41 0.623914 0.267839 ( 0.535328 ) 14 1s 42 0.168855 0.083474 ( 0.444635 ) c 15 1s 43 71.616837 2.707814 ( 0.154329 ) 15 1s 44 13.045096 2.618880 ( 0.535328 ) 15 1s 45 3.530512 0.816191 ( 0.444635 ) 16 2sp 46 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 16 2sp 47 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 16 2sp 48 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 17 1s 49 3.425251 0.276934 ( 0.154329 ) 17 1s 50 0.623914 0.267839 ( 0.535328 ) 17 1s 51 0.168855 0.083474 ( 0.444635 ) c 18 1s 52 71.616837 2.707814 ( 0.154329 ) 18 1s 53 13.045096 2.618880 ( 0.535328 ) 18 1s 54 3.530512 0.816191 ( 0.444635 ) 19 2sp 55 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 19 2sp 56 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 19 2sp 57 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 20 1s 58 3.425251 0.276934 ( 0.154329 ) 20 1s 59 0.623914 0.267839 ( 0.535328 ) 20 1s 60 0.168855 0.083474 ( 0.444635 ) h 21 1s 61 3.425251 0.276934 ( 0.154329 ) 21 1s 62 0.623914 0.267839 ( 0.535328 ) 21 1s 63 0.168855 0.083474 ( 0.444635 ) h 22 1s 64 3.425251 0.276934 ( 0.154329 ) 22 1s 65 0.623914 0.267839 ( 0.535328 ) 22 1s 66 0.168855 0.083474 ( 0.444635 ) h 23 1s 67 3.425251 0.276934 ( 0.154329 ) 23 1s 68 0.623914 0.267839 ( 0.535328 ) 23 1s 69 0.168855 0.083474 ( 0.444635 ) c 24 1s 70 71.616837 2.707814 ( 0.154329 ) 24 1s 71 13.045096 2.618880 ( 0.535328 ) 24 1s 72 3.530512 0.816191 ( 0.444635 ) 25 2sp 73 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 25 2sp 74 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 25 2sp 75 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 26 1s 76 71.616837 2.707814 ( 0.154329 ) 26 1s 77 13.045096 2.618880 ( 0.535328 ) 26 1s 78 3.530512 0.816191 ( 0.444635 ) 27 2sp 79 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 27 2sp 80 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 27 2sp 81 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 82 3.425251 0.276934 ( 0.154329 ) 28 1s 83 0.623914 0.267839 ( 0.535328 ) 28 1s 84 0.168855 0.083474 ( 0.444635 ) h 29 1s 85 3.425251 0.276934 ( 0.154329 ) 29 1s 86 0.623914 0.267839 ( 0.535328 ) 29 1s 87 0.168855 0.083474 ( 0.444635 ) h 30 1s 88 3.425251 0.276934 ( 0.154329 ) 30 1s 89 0.623914 0.267839 ( 0.535328 ) 30 1s 90 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE optimize * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** ********************************************************** * optimisation options in effect * ********************************************************** * optimization procedure invoked * ********************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--2 2.6359758 1--3 2.6359758 1--4 2.9101780 2--5 2.6363789 2--6 2.0779621 3--7 2.6363789 3--8 2.0779621 (1.3948984) (1.3948984) (1.5400000) (1.3951117) (1.0996103) (1.3951117) (1.0996103) 4--9 2.5609567 4-10 2.0220068 5-11 2.6359758 5-12 2.0779621 7-11 2.6359758 7-13 2.0779621 9-14 2.0220068 (1.3552000) (1.0700000) (1.3948984) (1.0996103) (1.3948984) (1.0996103) (1.0700000) 9-15 2.0220068 11-16 2.9101780 16-17 2.5609567 16-18 2.0220068 17-19 2.0220068 17-20 2.0220068 (1.0700000) (1.5400000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--2--5 119.999317 1--2--6 119.997812 1--3--7 119.999317 1--3--8 119.997812 1--4--9 120.226949 1--4-10 119.886525 2--1--3 120.001366 2--1--4 119.999317 2--5-11 119.999317 2--5-12 120.002871 3--1--4 119.999317 3--7-11 119.999317 3--7-13 120.002872 4--9-14 120.226946 4--9-15 119.886527 5--2--6 120.002872 5-11--7 120.001366 5-11-16 119.999317 7--3--8 120.002871 7-11-16 119.999317 9--4-10 119.886526 11--5-12 119.997812 11--7-13 119.997812 11-16-17 120.226949 11-16-18 119.886525 14--9-15 119.886527 16-17-19 120.226946 16-17-20 119.886527 17-16-18 119.886526 19-17-20 119.886527 =============== dihedral angles =============== 3--1--2--5 0.000000 3--1--2--6 -180.000000 4--1--2--5 180.000000 4--1--2--6 0.000000 2--1--3--7 0.000000 2--1--3--8 -180.000000 4--1--3--7 -180.000000 4--1--3--8 0.000000 2--1--4--9 180.000000 2--1--4-10 0.000000 3--1--4--9 0.000000 3--1--4-10 -180.000000 1--2--5-11 0.000000 1--2--5-12 180.000000 6--2--5-11 -180.000000 6--2--5-12 0.000000 1--3--7-11 0.000000 1--3--7-13 -180.000000 8--3--7-11 180.000000 8--3--7-13 0.000000 1--4--9-14 0.000000 1--4--9-15 -180.000000 10--4--9-14 180.000000 10--4--9-15 0.000000 2--5-11--7 0.000000 2--5-11-16 180.000000 12--5-11--7 -180.000000 12--5-11-16 0.000000 3--7-11--5 0.000000 3--7-11-16 -180.000000 13--7-11--5 180.000000 13--7-11-16 0.000000 5-11-16-17 0.000000 5-11-16-18 -180.000000 7-11-16-17 -180.000000 7-11-16-18 0.000000 11-16-17-19 0.000000 11-16-17-20 -180.000000 18-16-17-19 180.000000 18-16-17-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 6 8 10 12 13 14 15 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 7 9 11 16 17 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ***************** vector generation ***************** point group used for symmetry adaption: Cs ============================== irrep no. of symmetry adapted basis functions ============================== 1 50 2 10 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ********************* geometry optimization ********************* number of parameters 54 max. no. of calculations 200 max. no. of iterations 200 use function evaluation only for line searches input control parameters ========================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search restriction distance 0.200000 ======================================================================================================== *************** commence new calculation - point 1 at 0.04 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.394898 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.394898 ( 5) 3 63.307 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.540000 ( 6) 3 176.694 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.395112 ( 7) 4 119.999 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.099610 ( 8) 4 119.998 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.395112 ( 9) 4 119.999 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.099610 ( 10) 4 119.998 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.355200 ( 11) 4 120.227 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.070000 ( 12) 4 119.887 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.394898 ( 13) 5 119.999 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.099610 ( 14) 5 120.003 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.099610 ( 15) 14 119.998 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.070000 ( 16) 7 120.227 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.070000 ( 17) 7 119.887 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.540000 ( 18) 8 119.999 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.355200 ( 19) 14 120.227 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.070000 ( 20) 14 119.887 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.070000 ( 21) 19 120.227 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.070000 ( 22) 19 119.887 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.3948984 hessian 1.000000 b6 1.3948984 hessian 1.000000 b7 1.5400000 hessian 1.000000 b8 1.3951117 hessian 1.000000 b9 1.0996103 hessian 1.000000 b10 1.3951117 hessian 1.000000 b11 1.0996103 hessian 1.000000 b12 1.3552000 hessian 1.000000 b13 1.0700000 hessian 1.000000 b14 1.3948984 hessian 1.000000 b15 1.0996103 hessian 1.000000 b16 1.0996103 hessian 1.000000 b17 1.0700000 hessian 1.000000 b18 1.0700000 hessian 1.000000 b19 1.5400000 hessian 1.000000 b20 1.3552000 hessian 1.000000 b21 1.0700000 hessian 1.000000 b22 1.0700000 hessian 1.000000 b23 1.0700000 hessian 1.000000 a6 63.3070965 hessian 1.000000 a7 176.6935862 hessian 1.000000 a8 119.9993169 hessian 1.000000 a9 119.9978116 hessian 1.000000 a10 119.9993174 hessian 1.000000 a11 119.9978115 hessian 1.000000 a12 120.2269492 hessian 1.000000 a13 119.8865248 hessian 1.000000 a14 119.9993174 hessian 1.000000 a15 120.0028711 hessian 1.000000 a16 119.9978116 hessian 1.000000 a17 120.2269460 hessian 1.000000 a18 119.8865270 hessian 1.000000 a19 119.9993173 hessian 1.000000 a20 120.2269492 hessian 1.000000 a21 119.8865248 hessian 1.000000 a22 120.2269460 hessian 1.000000 a23 119.8865270 hessian 1.000000 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.06 seconds end of 2-electron integral evaluation at 0.50 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 450.571815164184 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.23977002 -832.81158519 -832.81158519 0.03972656 1.000 1.000 0.000000000 2 2 -382.28005251 -832.85186767 -0.04028248 0.01471983 1.000 1.000 0.000000000 3 3 -382.28903528 -832.86085044 -0.00898277 0.00864474 1.000 0.000 0.000000000 4 0 -382.29188627 -832.86370143 -0.00285099 0.00463870 0.000 0.000 0.000042564 5 1 -382.29301130 -832.86482647 -0.00112504 0.00108617 0.000 0.000 0.000004612 6 2 -382.29303456 -832.86484972 -0.00002325 0.00065089 0.000 0.000 0.000000361 7 3 -382.29303926 -832.86485443 -0.00000471 0.00014370 0.000 0.000 0.000000046 8 4 -382.29303968 -832.86485484 -0.00000041 0.00006056 0.000 0.000 0.000000005 9 5 -382.29303972 -832.86485489 -0.00000004 0.00001175 0.000 0.000 0.000000000 10 6 -382.29303972 -832.86485489 0.00000000 0.00000145 0.000 0.000 0.000000000 11 7 -382.29303972 -832.86485489 0.00000000 0.00000030 0.000 0.000 0.000000000 12 8 -382.29303972 -832.86485489 0.00000000 0.00000017 0.000 0.000 0.000000000 13 9 -382.29303972 -832.86485489 0.00000000 0.00000000 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 13 cycles at 32.78 seconds -------------- number of quadrature points 109964 integrated electron count 69.9999195470 relative error -0.11E-05 XC energy -46.8352725340 electronic energy -832.8648548889 nuclear energy 450.5718151642 total energy -382.2930397247 convergence on density 0.0000000313 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0397266 ( 6 50) (*) 0.0397266 ( 6 50) 2 0.0147198 ( 15 54) (*) 0.0147198 ( 15 54) 3 0.0086447 ( 17 48) (*) 0.0086447 ( 17 48) 4 0.0055113 ( 19 48) 0.0046387 ( 19 48) (*) 5 0.0006133 ( 29 43) 0.0010862 ( 29 43) (*) 6 0.0002365 ( 33 39) 0.0006509 ( 33 39) (*) 7 0.0000681 ( 28 39) 0.0001437 ( 35 40) (*) 8 0.0000279 ( 35 38) 0.0000606 ( 35 38) (*) 9 0.0000070 ( 18 49) 0.0000117 ( 35 40) (*) 10 0.0000007 ( 27 58) 0.0000015 ( 27 58) (*) 11 0.0000002 ( 28 37) 0.0000003 ( 28 37) (*) 12 0.0000001 ( 34 40) 0.0000002 ( 34 40) (*) 13 0.0000000 ( 35 38) 0.0000000 ( 27 58) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 1 -10.01895429 -272.6323 2.0000 2 1 -10.01888872 -272.6305 2.0000 3 1 -10.00682083 -272.3021 2.0000 4 1 -10.00679302 -272.3013 2.0000 5 1 -10.00593125 -272.2779 2.0000 6 1 -10.00582064 -272.2749 2.0000 7 1 -10.00528781 -272.2604 2.0000 8 1 -10.00528249 -272.2602 2.0000 9 1 -9.98812002 -271.7932 2.0000 10 1 -9.98811993 -271.7932 2.0000 11 1 -0.81821795 -22.2651 2.0000 12 1 -0.75408635 -20.5199 2.0000 13 1 -0.71840961 -19.5491 2.0000 14 1 -0.70441664 -19.1683 2.0000 15 1 -0.66893496 -18.2028 2.0000 16 1 -0.58713162 -15.9768 2.0000 17 1 -0.56109469 -15.2683 2.0000 18 1 -0.53808323 -14.6421 2.0000 19 1 -0.51385467 -13.9828 2.0000 20 1 -0.46955594 -12.7774 2.0000 21 1 -0.44232357 -12.0364 2.0000 22 1 -0.41326955 -11.2457 2.0000 23 1 -0.40115599 -10.9161 2.0000 24 1 -0.39272915 -10.6868 2.0000 25 1 -0.37541346 -10.2156 2.0000 26 1 -0.35675240 -9.7078 2.0000 27 1 -0.35105835 -9.5529 2.0000 28 2 -0.33009885 -8.9825 2.0000 29 1 -0.31617839 -8.6037 2.0000 30 1 -0.29417226 -8.0049 2.0000 31 1 -0.28529441 -7.7633 2.0000 32 2 -0.26015450 -7.0792 2.0000 33 2 -0.20994227 -5.7129 2.0000 34 2 -0.19773098 -5.3806 2.0000 35 2 -0.15671858 -4.2646 2.0000 36 2 0.04629838 1.2599 0.0000 37 2 0.09035415 2.4587 0.0000 38 2 0.10862693 2.9559 0.0000 39 2 0.17581644 4.7843 0.0000 40 2 0.27893348 7.5902 0.0000 41 1 0.32427461 8.8240 0.0000 42 1 0.34850220 9.4833 0.0000 43 1 0.36362794 9.8949 0.0000 44 1 0.39980910 10.8795 0.0000 45 1 0.41453955 11.2803 0.0000 46 1 0.41553728 11.3075 0.0000 47 1 0.43538257 11.8475 0.0000 48 1 0.45259988 12.3160 0.0000 49 1 0.49217331 13.3928 0.0000 50 1 0.50495879 13.7408 0.0000 51 1 0.54590979 14.8551 0.0000 52 1 0.56937727 15.4937 0.0000 53 1 0.58662758 15.9631 0.0000 54 1 0.61051658 16.6132 0.0000 55 1 0.64446209 17.5369 0.0000 56 1 0.65877547 17.9264 0.0000 57 1 0.67823467 18.4559 0.0000 58 1 0.71407941 19.4313 0.0000 59 1 0.79672164 21.6801 0.0000 60 1 0.81787049 22.2556 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 a' -10.01895429 -272.6323 1 2.000000 1 a' 2 2 - 2 2 a' -10.01888872 -272.6305 1 2.000000 2 a' 3 3 - 3 3 a' -10.00682083 -272.3021 1 2.000000 3 a' 4 4 - 4 4 a' -10.00679302 -272.3013 1 2.000000 4 a' 5 5 - 5 5 a' -10.00593125 -272.2779 1 2.000000 5 a' 6 6 - 6 6 a' -10.00582064 -272.2749 1 2.000000 6 a' 7 7 - 7 7 a' -10.00528781 -272.2604 1 2.000000 7 a' 8 8 - 8 8 a' -10.00528249 -272.2602 1 2.000000 8 a' 9 9 - 10 1 e? -9.98812002 -271.7932 2 4.000000 9 a' 10 a' 10 11 - 11 11 a' -0.81821795 -22.2651 1 2.000000 11 a' 11 12 - 12 12 a' -0.75408635 -20.5199 1 2.000000 12 a' 12 13 - 13 13 a' -0.71840961 -19.5491 1 2.000000 13 a' 13 14 - 14 14 a' -0.70441664 -19.1683 1 2.000000 14 a' 14 15 - 15 15 a' -0.66893496 -18.2028 1 2.000000 15 a' 15 16 - 16 16 a' -0.58713162 -15.9768 1 2.000000 16 a' 16 17 - 17 17 a' -0.56109469 -15.2683 1 2.000000 17 a' 17 18 - 18 18 a' -0.53808323 -14.6421 1 2.000000 18 a' 18 19 - 19 19 a' -0.51385467 -13.9828 1 2.000000 19 a' 19 20 - 20 20 a' -0.46955594 -12.7774 1 2.000000 20 a' 20 21 - 21 21 a' -0.44232357 -12.0364 1 2.000000 21 a' 21 22 - 22 22 a' -0.41326955 -11.2457 1 2.000000 22 a' 22 23 - 23 23 a' -0.40115599 -10.9161 1 2.000000 23 a' 23 24 - 24 24 a' -0.39272915 -10.6868 1 2.000000 24 a' 24 25 - 25 25 a' -0.37541346 -10.2156 1 2.000000 25 a' 25 26 - 26 26 a' -0.35675240 -9.7078 1 2.000000 26 a' 26 27 - 27 27 a' -0.35105835 -9.5529 1 2.000000 27 a' 27 28 - 28 1 a'' -0.33009885 -8.9825 1 2.000000 1 a'' 28 29 - 29 28 a' -0.31617839 -8.6037 1 2.000000 28 a' 29 30 - 30 29 a' -0.29417226 -8.0049 1 2.000000 29 a' 30 31 - 31 30 a' -0.28529441 -7.7633 1 2.000000 30 a' 31 32 - 32 2 a'' -0.26015450 -7.0792 1 2.000000 2 a'' 32 33 - 33 3 a'' -0.20994227 -5.7129 1 2.000000 3 a'' 33 34 - 34 4 a'' -0.19773098 -5.3806 1 2.000000 4 a'' 34 35 - 35 5 a'' -0.15671858 -4.2646 1 2.000000 5 a'' 35 36 - 36 6 a'' 0.04629838 1.2599 1 0.000000 6 a'' 36 37 - 37 7 a'' 0.09035415 2.4587 1 0.000000 7 a'' 37 38 - 38 8 a'' 0.10862693 2.9559 1 0.000000 8 a'' 38 39 - 39 9 a'' 0.17581644 4.7843 1 0.000000 9 a'' 39 40 - 40 10 a'' 0.27893348 7.5902 1 0.000000 10 a'' 40 41 - 41 31 a' 0.32427461 8.8240 1 0.000000 31 a' 41 42 - 42 32 a' 0.34850220 9.4833 1 0.000000 32 a' 42 43 - 43 33 a' 0.36362794 9.8949 1 0.000000 33 a' 43 44 - 44 34 a' 0.39980910 10.8795 1 0.000000 34 a' 44 45 - 45 35 a' 0.41453955 11.2803 1 0.000000 35 a' 45 46 - 46 36 a' 0.41553728 11.3075 1 0.000000 36 a' 46 47 - 47 37 a' 0.43538257 11.8475 1 0.000000 37 a' 47 48 - 48 38 a' 0.45259988 12.3160 1 0.000000 38 a' 48 49 - 49 39 a' 0.49217331 13.3928 1 0.000000 39 a' 49 50 - 50 40 a' 0.50495879 13.7408 1 0.000000 40 a' 50 51 - 51 41 a' 0.54590979 14.8551 1 0.000000 41 a' 51 52 - 52 42 a' 0.56937727 15.4937 1 0.000000 42 a' 52 53 - 53 43 a' 0.58662758 15.9631 1 0.000000 43 a' 53 54 - 54 44 a' 0.61051658 16.6132 1 0.000000 44 a' 54 55 - 55 45 a' 0.64446209 17.5369 1 0.000000 45 a' 55 56 - 56 46 a' 0.65877547 17.9264 1 0.000000 46 a' 56 57 - 57 47 a' 0.67823467 18.4559 1 0.000000 47 a' 57 58 - 58 48 a' 0.71407941 19.4313 1 0.000000 48 a' 58 59 - 59 49 a' 0.79672164 21.6801 1 0.000000 49 a' 59 60 - 60 50 a' 0.81787049 22.2556 1 0.000000 50 a' =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 50 a' 10 a'' --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0190 -10.0189 -10.0068 -10.0068 -10.0059 -10.0058 -10.0053 -10.0053 -9.9881 -9.9881 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6994 -0.6994 -0.0244 -0.0104 -0.0096 -0.0240 -0.0270 0.0292 -0.0005 0.0005 2 1 c s -0.0318 -0.0316 0.0080 0.0027 0.0034 0.0071 0.0041 -0.0045 -0.0002 0.0002 3 1 c x 0.0000 0.0000 -0.0021 -0.0052 0.0049 0.0019 0.0001 -0.0002 0.0000 0.0000 4 1 c y 0.0015 0.0011 -0.0031 -0.0012 -0.0014 -0.0033 0.0040 -0.0037 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.0183 0.0196 -0.6497 -0.6379 0.2610 -0.2872 -0.0046 0.0299 -0.0002 0.0005 7 2 c s 0.0081 0.0072 -0.0317 -0.0312 0.0054 -0.0067 -0.0003 0.0008 0.0000 -0.0001 8 2 c x 0.0040 0.0039 -0.0010 -0.0008 0.0003 -0.0002 0.0001 -0.0002 0.0000 0.0000 9 2 c y 0.0019 0.0023 0.0023 0.0023 0.0039 -0.0038 0.0001 0.0003 0.0001 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0174 0.0185 -0.2596 0.2882 -0.6502 -0.6363 -0.0106 0.0480 -0.0012 0.0013 12 3 c s 0.0081 0.0072 -0.0180 0.0189 -0.0266 -0.0256 -0.0005 0.0018 0.0000 -0.0001 13 3 c x -0.0040 -0.0039 0.0005 -0.0005 0.0010 0.0007 -0.0001 0.0002 0.0001 -0.0001 14 3 c y 0.0019 0.0023 0.0045 -0.0043 -0.0010 -0.0013 0.0000 0.0002 0.0002 -0.0002 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s 0.0256 0.0260 0.0090 0.0079 0.0085 0.0569 -0.6999 0.6976 -0.0094 0.0095 17 4 c s 0.0062 0.0063 0.0002 0.0004 0.0003 0.0025 -0.0306 0.0305 0.0068 -0.0068 18 4 c x 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0011 0.0011 0.0040 -0.0040 19 4 c y -0.0039 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0011 0.0023 -0.0023 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0174 0.0185 0.2596 0.2882 0.6502 -0.6363 0.0106 0.0480 0.0012 0.0013 22 5 c s -0.0081 0.0072 0.0180 0.0189 0.0266 -0.0256 0.0005 0.0018 0.0000 -0.0001 23 5 c x -0.0040 0.0039 0.0005 0.0005 0.0010 -0.0007 -0.0001 -0.0002 0.0001 0.0001 24 5 c y 0.0019 -0.0023 0.0045 0.0043 -0.0010 0.0013 0.0000 -0.0002 0.0002 0.0002 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 h s -0.0003 -0.0002 0.0059 0.0058 -0.0022 0.0026 0.0001 -0.0004 0.0000 0.0000 27 7 c s -0.0183 0.0196 0.6497 -0.6379 -0.2610 -0.2872 0.0046 0.0299 0.0002 0.0005 28 7 c s -0.0081 0.0072 0.0317 -0.0312 -0.0054 -0.0067 0.0003 0.0008 0.0000 -0.0001 29 7 c x 0.0040 -0.0039 -0.0010 0.0008 0.0003 0.0002 0.0001 0.0002 0.0000 0.0000 30 7 c y 0.0019 -0.0023 0.0023 -0.0023 0.0039 0.0038 0.0001 -0.0003 0.0001 0.0000 31 7 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.0003 -0.0002 0.0025 -0.0027 0.0058 0.0058 0.0002 -0.0006 -0.0003 0.0003 33 9 c s 0.0001 0.0001 0.0005 -0.0001 0.0009 0.0006 0.0086 -0.0086 -0.7004 0.7004 34 9 c s -0.0005 -0.0005 0.0000 -0.0001 0.0000 -0.0004 0.0076 -0.0076 -0.0312 0.0312 35 9 c x 0.0001 0.0001 0.0000 0.0000 0.0001 0.0003 -0.0040 0.0040 0.0010 -0.0010 36 9 c y 0.0002 0.0002 -0.0001 0.0000 -0.0001 0.0000 -0.0023 0.0023 0.0006 -0.0006 37 9 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 10 h s -0.0003 -0.0003 0.0000 -0.0001 0.0000 -0.0005 0.0067 -0.0066 -0.0001 0.0001 39 11 c s 0.6994 -0.6994 0.0244 -0.0104 0.0096 -0.0240 0.0270 0.0292 0.0005 0.0005 40 11 c s 0.0318 -0.0316 -0.0080 0.0027 -0.0034 0.0071 -0.0041 -0.0045 0.0002 0.0002 41 11 c x 0.0000 0.0000 -0.0021 0.0052 0.0049 -0.0019 0.0001 0.0002 0.0000 0.0000 42 11 c y 0.0015 -0.0011 -0.0031 0.0012 -0.0014 0.0033 0.0040 0.0037 0.0000 0.0000 43 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 11 c y 0.2871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 11 c z 0.0000 0.3578 -0.0125 0.0178 0.3768 0.4322 -0.0389 -0.0152 0.5080 -0.5481 44 12 h s 0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 13 h s 0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 h s -0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 16 c s 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 16 c s -0.1059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 16 c x 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 16 c y -0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 16 c z 0.0000 0.3646 0.4223 0.0007 -0.2441 0.2848 0.0001 -0.5361 -0.5105 0.2516 53 17 c s -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 17 c s 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 17 c x 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 17 c y 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 17 c z 0.0000 0.2685 0.4260 -0.0133 -0.3952 -0.4544 0.0223 0.5318 0.3652 -0.1307 58 18 h s 0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 32.78 seconds -------------------------------------------------------------------------------------------------------- ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0048232 0.0204812 -0.0195522 -0.0484361 0.0195522 -0.0013825 -0.0204812 0.0022189 e/y -0.0543665 0.0039819 0.0063623 0.0274127 -0.0063623 0.0002009 -0.0039819 0.0043799 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0414353 0.0245526 -0.0048232 -0.0022189 0.0013825 -0.0202585 -0.0051603 0.0484361 e/y 0.0142159 -0.0071854 0.0543665 -0.0043799 -0.0002009 0.0023586 -0.0220617 -0.0274127 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0414353 -0.0245526 0.0202585 0.0051603 e/y -0.0142159 0.0071854 -0.0023586 0.0220617 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) x 2 0.000000 ( 2) 1 -0.000136 ( 23) 1 c 3 0.000000 ( 3) 2 -0.000136 ( 24) 1 0.000000 ( 44) 0 2 c 4 -0.050720 ( 4) 3 -0.105071 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.035184 ( 5) 3 -0.077817 ( 26) 2 0.000000 ( 46) 0 4 c 4 0.014740 ( 6) 3 0.027390 ( 27) 2 0.000000 ( 47) 0 5 c 5 -0.028531 ( 7) 4 -0.126380 ( 28) 6 0.000000 ( 48) 0 6 h 5 0.001298 ( 8) 4 0.001075 ( 29) 6 0.000000 ( 49) 0 7 c 6 0.003830 ( 9) 4 -0.050889 ( 30) 5 0.000000 ( 50) 0 8 h 6 0.004112 ( 10) 4 -0.005576 ( 31) 5 0.000000 ( 51) 0 9 c 7 0.011077 ( 11) 4 -0.038143 ( 32) 5 0.000000 ( 52) 0 10 h 7 -0.024868 ( 12) 4 0.012141 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.016824 ( 13) 5 -0.066545 ( 34) 4 0.000000 ( 54) 0 12 h 8 0.004112 ( 14) 5 0.005576 ( 35) 4 0.000000 ( 55) 0 13 h 10 0.001298 ( 15) 14 0.001075 ( 36) 8 0.000000 ( 56) 0 14 h 12 -0.018787 ( 16) 7 -0.016051 ( 37) 4 0.000000 ( 57) 0 15 h 12 -0.022031 ( 17) 7 -0.010699 ( 38) 4 0.000000 ( 58) 0 16 c 14 0.014740 ( 18) 8 -0.027390 ( 39) 5 0.000000 ( 59) 0 17 c 19 0.011077 ( 19) 14 -0.038143 ( 40) 8 0.000000 ( 60) 0 18 h 19 -0.024868 ( 20) 14 0.012141 ( 41) 8 0.000000 ( 61) 0 19 h 20 -0.018787 ( 21) 19 -0.016051 ( 42) 14 0.000000 ( 62) 0 20 h 20 -0.022031 ( 22) 19 -0.010699 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ===================== force constant matrix ===================== 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 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0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 53 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 gradients in x-space -0.5072036E-01 -0.3518405E-01 -0.7781723E-01 0.1474013E-01 0.2738984E-01 -0.7642117E-18 -0.2853101E-01 -0.1263800E+00 -0.5962830E-17 0.1297719E-02 0.1075058E-02 -0.2803735E-18 0.3829610E-02 -0.5088895E-01 -0.1409446E-17 0.4111668E-02 -0.5576156E-02 0.1083824E-17 0.1107654E-01 -0.3814306E-01 0.2091355E-17 -0.2486779E-01 0.1214083E-01 -0.5759366E-17 -0.1682364E-01 -0.6654469E-01 -0.2079480E-17 0.4111668E-02 0.5576156E-02 -0.4855708E-18 0.1297719E-02 0.1075058E-02 -0.1009823E-18 -0.1878712E-01 -0.1605077E-01 0.3895622E-18 -0.2203067E-01 -0.1069897E-01 -0.8672971E-17 0.1474013E-01 -0.2738984E-01 0.3949568E-17 0.1107654E-01 -0.3814306E-01 0.1805460E-17 -0.2486779E-01 0.1214083E-01 -0.2309352E-17 -0.1878712E-01 -0.1605077E-01 0.2988260E-17 -0.2203067E-01 -0.1069897E-01 -0.7820202E-17 step in x-space 0.5072036E-01 0.3518405E-01 0.7781723E-01 -0.1474013E-01 -0.2738984E-01 0.7642117E-18 0.2853101E-01 0.1263800E+00 0.5962830E-17 -0.1297719E-02 -0.1075058E-02 0.2803735E-18 -0.3829610E-02 0.5088895E-01 0.1409446E-17 -0.4111668E-02 0.5576156E-02 -0.1083824E-17 -0.1107654E-01 0.3814306E-01 -0.2091355E-17 0.2486779E-01 -0.1214083E-01 0.5759366E-17 0.1682364E-01 0.6654469E-01 0.2079480E-17 -0.4111668E-02 -0.5576156E-02 0.4855708E-18 -0.1297719E-02 -0.1075058E-02 0.1009823E-18 0.1878712E-01 0.1605077E-01 -0.3895622E-18 0.2203067E-01 0.1069897E-01 0.8672971E-17 -0.1474013E-01 0.2738984E-01 -0.3949568E-17 -0.1107654E-01 0.3814306E-01 -0.1805460E-17 0.2486779E-01 -0.1214083E-01 0.2309352E-17 0.1878712E-01 0.1605077E-01 -0.2988260E-17 0.2203067E-01 0.1069897E-01 0.7820202E-17 current position in x-space 0.2635976E+01 0.2635976E+01 0.1104917E+01 0.2910178E+01 0.3083885E+01 0.3141593E+01 0.2636379E+01 0.2094383E+01 0.0000000E+00 0.2077962E+01 0.2094357E+01 -0.3141593E+01 0.2636379E+01 0.2094383E+01 0.0000000E+00 0.2077962E+01 0.2094357E+01 0.3141593E+01 0.2560957E+01 0.2098356E+01 -0.3141593E+01 0.2022007E+01 0.2092415E+01 0.0000000E+00 0.2635976E+01 0.2094383E+01 0.0000000E+00 0.2077962E+01 0.2094445E+01 -0.3141593E+01 0.2077962E+01 0.2094357E+01 -0.3141593E+01 0.2022007E+01 0.2098356E+01 0.0000000E+00 0.2022007E+01 0.2092415E+01 0.3141593E+01 0.2910178E+01 0.2094383E+01 -0.3141593E+01 0.2560957E+01 0.2098356E+01 0.0000000E+00 0.2022007E+01 0.2092415E+01 0.3141593E+01 0.2022007E+01 0.2098356E+01 0.0000000E+00 0.2022007E+01 0.2092415E+01 0.3141593E+01 information on convergence ========================== maximum step 0.12637999 convergence? 0.00300000 no average step 0.00384507 convergence? 0.00200000 no maximum gradient 0.12637999 convergence? 0.00075000 no average gradient 0.00384507 convergence? 0.00050000 no estimated energy lowering -0.4311170556E-01 linear search 1 function call 0 1 step 0.0000000E+00 function -0.3822930E+03 approximate derivative -0.4311171E-01 ======================================================================================================== *************** commence new calculation - point 2 at 44.31 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.421738 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.413517 ( 5) 3 67.766 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.532200 ( 6) 3 175.124 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.410210 ( 7) 4 127.240 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098924 ( 8) 4 119.936 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.393085 ( 9) 4 122.915 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097434 ( 10) 4 120.317 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.349339 ( 11) 4 122.412 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.083159 ( 12) 4 119.191 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.403801 ( 13) 5 123.812 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.097434 ( 14) 5 119.683 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098924 ( 15) 14 119.936 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.079942 ( 16) 7 121.147 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.081658 ( 17) 7 120.500 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.532200 ( 18) 8 121.569 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.349339 ( 19) 14 122.412 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.083159 ( 20) 14 119.191 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.079942 ( 21) 19 121.147 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.081658 ( 22) 19 120.500 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4217385 hessian 1.000000 b6 1.4135170 hessian 1.000000 b7 1.5321999 hessian 1.000000 b8 1.4102097 hessian 1.000000 b9 1.0989236 hessian 1.000000 b10 1.3930852 hessian 1.000000 b11 1.0974345 hessian 1.000000 b12 1.3493385 hessian 1.000000 b13 1.0831595 hessian 1.000000 b14 1.4038011 hessian 1.000000 b15 1.0974345 hessian 1.000000 b16 1.0989236 hessian 1.000000 b17 1.0799417 hessian 1.000000 b18 1.0816581 hessian 1.000000 b19 1.5321999 hessian 1.000000 b20 1.3493385 hessian 1.000000 b21 1.0831595 hessian 1.000000 b22 1.0799417 hessian 1.000000 b23 1.0816581 hessian 1.000000 a6 67.7656954 hessian 1.000000 a7 175.1242638 hessian 1.000000 a8 127.2403567 hessian 1.000000 a9 119.9362153 hessian 1.000000 a10 122.9150396 hessian 1.000000 a11 120.3173017 hessian 1.000000 a12 122.4123855 hessian 1.000000 a13 119.1909066 hessian 1.000000 a14 123.8120473 hessian 1.000000 a15 119.6833809 hessian 1.000000 a16 119.9362153 hessian 1.000000 a17 121.1465872 hessian 1.000000 a18 120.4995330 hessian 1.000000 a19 121.5686396 hessian 1.000000 a20 122.4123855 hessian 1.000000 a21 119.1909066 hessian 1.000000 a22 121.1465872 hessian 1.000000 a23 120.4995330 hessian 1.000000 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 90 degrees around the z axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 25 cycles at 103.36 seconds -------------- number of quadrature points 110173 integrated electron count 70.0001227970 relative error 0.18E-05 XC energy -46.6867320609 electronic energy -814.1879087464 nuclear energy 432.0308123140 total energy -382.1570964324 convergence on density 0.0000000889 linear search 1 function call 1 2 step 0.1000000E+01 function -0.3821571E+03 approximate derivative 0.3149983E+00 ======================================================================================================== *************** commence new calculation - point 3 at 103.36 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.398130 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.397140 ( 5) 3 63.844 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.539061 ( 6) 3 176.505 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.396929 ( 7) 4 120.871 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.099528 ( 8) 4 119.990 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.394868 ( 9) 4 120.350 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.099348 ( 10) 4 120.036 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.354494 ( 11) 4 120.490 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.071584 ( 12) 4 119.803 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.395970 ( 13) 5 120.458 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.099348 ( 14) 5 119.964 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.099528 ( 15) 14 119.990 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.071197 ( 16) 7 120.338 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.071403 ( 17) 7 119.960 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.539061 ( 18) 8 120.188 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.354494 ( 19) 14 120.490 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.071584 ( 20) 14 119.803 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.071197 ( 21) 19 120.338 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.071403 ( 22) 19 119.960 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.3981296 hessian 1.000000 b6 1.3971399 hessian 1.000000 b7 1.5390610 hessian 1.000000 b8 1.3969293 hessian 1.000000 b9 1.0995276 hessian 1.000000 b10 1.3948678 hessian 1.000000 b11 1.0993484 hessian 1.000000 b12 1.3544944 hessian 1.000000 b13 1.0715842 hessian 1.000000 b14 1.3959702 hessian 1.000000 b15 1.0993484 hessian 1.000000 b16 1.0995276 hessian 1.000000 b17 1.0711969 hessian 1.000000 b18 1.0714035 hessian 1.000000 b19 1.5390610 hessian 1.000000 b20 1.3544944 hessian 1.000000 b21 1.0715842 hessian 1.000000 b22 1.0711969 hessian 1.000000 b23 1.0714035 hessian 1.000000 a6 63.8438529 hessian 1.000000 a7 176.5046605 hessian 1.000000 a8 120.8710423 hessian 1.000000 a9 119.9903962 hessian 1.000000 a10 120.3503318 hessian 1.000000 a11 120.0362739 hessian 1.000000 a12 120.4900468 hessian 1.000000 a13 119.8027815 hessian 1.000000 a14 120.4583196 hessian 1.000000 a15 119.9644087 hessian 1.000000 a16 119.9903962 hessian 1.000000 a17 120.3376586 hessian 1.000000 a18 119.9603248 hessian 1.000000 a19 120.1882429 hessian 1.000000 a20 120.4900468 hessian 1.000000 a21 119.8027815 hessian 1.000000 a22 120.3376586 hessian 1.000000 a23 119.9603248 hessian 1.000000 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 90 degrees around the z axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 14 cycles at 138.30 seconds -------------- number of quadrature points 109967 integrated electron count 70.0000306828 relative error 0.44E-06 XC energy -46.8052354952 electronic energy -830.2018458449 nuclear energy 447.9092752541 total energy -382.2925705908 convergence on density 0.0000000701 current bounds are: 0.0000000000E+00 -0.3822930397E+03 0.1203867696E+00 -0.3822925706E+03 linear search 1 function call 2 3 step 0.1203868E+00 function -0.3822926E+03 approximate derivative 0.2196920E-01 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0380423 -0.0145919 0.0267870 0.0526171 -0.0085817 0.0010584 -0.0186744 0.0001538 e/y -0.0379561 0.0059438 0.0048726 -0.0003676 0.0050231 -0.0016708 0.0368986 0.0043068 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0266649 -0.0233552 0.0520261 -0.0008789 -0.0009095 0.0175368 -0.0064488 -0.0503769 e/y 0.0313782 0.0064347 -0.0094547 -0.0047233 0.0015699 -0.0082040 -0.0203268 -0.0058181 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0265360 0.0236370 -0.0179241 0.0060844 e/y -0.0304657 -0.0055090 0.0076639 0.0204191 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000004 ( 1) x 2 -0.000018 ( 2) 1 -0.000340 ( 23) 1 c 3 0.000008 ( 3) 2 -0.000344 ( 24) 1 0.000000 ( 44) 0 2 c 4 0.024547 ( 4) 3 0.199714 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.007510 ( 5) 3 0.227669 ( 26) 2 0.000000 ( 46) 0 4 c 4 0.014648 ( 6) 3 0.028236 ( 27) 2 0.000000 ( 47) 0 5 c 5 0.005795 ( 7) 4 0.191383 ( 28) 6 0.000000 ( 48) 0 6 h 5 0.001072 ( 8) 4 0.003453 ( 29) 6 0.000000 ( 49) 0 7 c 6 -0.023666 ( 9) 4 0.095366 ( 30) 5 0.000000 ( 50) 0 8 h 6 0.003692 ( 10) 4 -0.004619 ( 31) 5 0.000000 ( 51) 0 9 c 7 0.010008 ( 11) 4 -0.036932 ( 32) 5 0.000000 ( 52) 0 10 h 7 -0.023450 ( 12) 4 0.012312 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.038615 ( 13) 5 0.099631 ( 34) 4 0.000000 ( 54) 0 12 h 8 0.003628 ( 14) 5 0.006544 ( 35) 4 0.000000 ( 55) 0 13 h 10 0.000924 ( 15) 14 0.003244 ( 36) 8 0.000000 ( 56) 0 14 h 12 -0.017745 ( 16) 7 -0.015673 ( 37) 4 0.000000 ( 57) 0 15 h 12 -0.020727 ( 17) 7 -0.010152 ( 38) 4 0.000000 ( 58) 0 16 c 14 0.017852 ( 18) 8 -0.035502 ( 39) 5 0.000000 ( 59) 0 17 c 19 0.009446 ( 19) 14 -0.034956 ( 40) 8 0.000000 ( 60) 0 18 h 19 -0.023592 ( 20) 14 0.011542 ( 41) 8 0.000000 ( 61) 0 19 h 20 -0.017947 ( 21) 19 -0.015407 ( 42) 14 0.000000 ( 62) 0 20 h 20 -0.020737 ( 22) 19 -0.009907 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3822926E+03 x= 0.1203868E+00 gradx= 0.4493225E-01 esth= 0.3002374E+00 ========================= ===================== force constant matrix ===================== 0.7040 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.4748 0.1551 2.0778 0.0167 0.0382 0.0000 0.2102 2.1078 0.0000 -0.0001 0.0182 0.0000 2 0.1551 1.0435 0.7341 0.0118 0.0246 0.0000 0.0663 0.7265 0.0000 0.0005 0.0071 0.0000 3 2.0778 0.7341 9.6640 0.0240 0.0738 0.0000 0.9378 8.9302 0.0000 -0.0042 0.0705 0.0000 4 0.0167 0.0118 0.0240 0.9950 -0.0094 0.0000 0.0095 0.0405 0.0000 -0.0004 -0.0004 0.0000 5 0.0382 0.0246 0.0738 -0.0094 0.9827 0.0000 0.0209 0.1057 0.0000 -0.0008 -0.0005 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2102 0.0663 0.9378 0.0095 0.0209 0.0000 1.0923 0.9454 0.0000 0.0001 0.0084 0.0000 8 2.1078 0.7265 8.9302 0.0405 0.1057 0.0000 0.9454 10.1559 0.0000 -0.0030 0.0744 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 -0.0001 0.0005 -0.0042 -0.0004 -0.0008 0.0000 0.0001 -0.0030 0.0000 1.0000 -0.0001 0.0000 11 0.0182 0.0071 0.0705 -0.0004 -0.0005 0.0000 0.0084 0.0744 0.0000 -0.0001 1.0005 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.1907 -0.0687 -0.7855 -0.0011 -0.0046 0.0000 -0.0865 -0.8131 0.0000 0.0005 -0.0063 0.0000 14 0.9787 0.3403 4.1234 0.0161 0.0440 0.0000 0.4400 4.2355 0.0000 -0.0016 0.0341 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0019 0.0023 -0.0047 -0.0014 -0.0026 0.0000 0.0014 -0.0005 0.0000 -0.0001 -0.0002 0.0000 17 0.0002 -0.0021 0.0175 0.0019 0.0036 0.0000 -0.0006 0.0123 0.0000 0.0001 0.0004 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0054 0.0062 -0.0108 -0.0038 -0.0071 0.0000 0.0039 0.0004 0.0000 -0.0003 -0.0005 0.0000 20 -0.0363 -0.0280 -0.0339 0.0130 0.0243 0.0000 -0.0213 -0.0755 0.0000 0.0011 0.0012 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0192 -0.0166 -0.0040 0.0085 0.0159 0.0000 -0.0119 -0.0304 0.0000 0.0007 0.0009 0.0000 23 0.0155 0.0104 0.0268 -0.0042 -0.0077 0.0000 0.0086 0.0407 0.0000 -0.0004 -0.0003 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1745 -0.0706 -0.6584 0.0059 0.0089 0.0000 -0.0817 -0.7026 0.0000 0.0010 -0.0045 0.0000 26 1.1018 0.3796 4.6693 0.0213 0.0555 0.0000 0.4941 4.7868 0.0000 -0.0015 0.0389 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0014 0.0021 -0.0065 -0.0014 -0.0027 0.0000 0.0012 -0.0025 0.0000 -0.0001 -0.0002 0.0000 29 0.0134 0.0071 0.0380 -0.0019 -0.0035 0.0000 0.0068 0.0454 0.0000 -0.0002 0.0001 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0011 0.0001 -0.0084 -0.0004 -0.0009 0.0000 -0.0004 -0.0074 0.0000 0.0000 -0.0001 0.0000 32 0.0167 0.0065 0.0645 -0.0004 -0.0005 0.0000 0.0077 0.0682 0.0000 -0.0001 0.0005 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0147 -0.0126 -0.0039 0.0064 0.0120 0.0000 -0.0091 -0.0238 0.0000 0.0005 0.0007 0.0000 35 -0.0162 -0.0121 -0.0181 0.0055 0.0102 0.0000 -0.0094 -0.0357 0.0000 0.0005 0.0005 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0167 -0.0146 -0.0022 0.0075 0.0141 0.0000 -0.0104 -0.0255 0.0000 0.0006 0.0008 0.0000 38 -0.0087 -0.0073 -0.0035 0.0037 0.0068 0.0000 -0.0053 -0.0150 0.0000 0.0003 0.0004 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0394 0.0202 0.1163 -0.0051 -0.0091 0.0000 0.0198 0.1365 0.0000 -0.0005 0.0003 0.0000 41 -0.0898 -0.0435 -0.2832 0.0094 0.0168 0.0000 -0.0444 -0.3235 0.0000 0.0010 -0.0011 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0015 0.0048 -0.0270 -0.0038 -0.0072 0.0000 0.0020 -0.0164 0.0000 -0.0003 -0.0006 0.0000 44 -0.0222 -0.0228 0.0230 0.0130 0.0245 0.0000 -0.0149 -0.0163 0.0000 0.0011 0.0017 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0202 -0.0170 -0.0081 0.0085 0.0159 0.0000 -0.0123 -0.0346 0.0000 0.0007 0.0009 0.0000 47 0.0100 0.0083 0.0046 -0.0041 -0.0078 0.0000 0.0061 0.0176 0.0000 -0.0004 -0.0004 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0161 -0.0131 -0.0097 0.0064 0.0120 0.0000 -0.0097 -0.0299 0.0000 0.0005 0.0007 0.0000 50 -0.0143 -0.0114 -0.0104 0.0055 0.0102 0.0000 -0.0085 -0.0278 0.0000 0.0005 0.0005 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0167 -0.0146 -0.0025 0.0075 0.0141 0.0000 -0.0104 -0.0258 0.0000 0.0006 0.0008 0.0000 53 -0.0070 -0.0067 0.0035 0.0037 0.0069 0.0000 -0.0045 -0.0076 0.0000 0.0003 0.0004 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 13 14 15 16 17 18 19 20 21 22 23 24 1 -0.1907 0.9787 0.0000 0.0019 0.0002 0.0000 0.0054 -0.0363 0.0000 -0.0192 0.0155 0.0000 2 -0.0687 0.3403 0.0000 0.0023 -0.0021 0.0000 0.0062 -0.0280 0.0000 -0.0166 0.0104 0.0000 3 -0.7855 4.1234 0.0000 -0.0047 0.0175 0.0000 -0.0108 -0.0339 0.0000 -0.0040 0.0268 0.0000 4 -0.0011 0.0161 0.0000 -0.0014 0.0019 0.0000 -0.0038 0.0130 0.0000 0.0085 -0.0042 0.0000 5 -0.0046 0.0440 0.0000 -0.0026 0.0036 0.0000 -0.0071 0.0243 0.0000 0.0159 -0.0077 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0865 0.4400 0.0000 0.0014 -0.0006 0.0000 0.0039 -0.0213 0.0000 -0.0119 0.0086 0.0000 8 -0.8131 4.2355 0.0000 -0.0005 0.0123 0.0000 0.0004 -0.0755 0.0000 -0.0304 0.0407 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0005 -0.0016 0.0000 -0.0001 0.0001 0.0000 -0.0003 0.0011 0.0000 0.0007 -0.0004 0.0000 11 -0.0063 0.0341 0.0000 -0.0002 0.0004 0.0000 -0.0005 0.0012 0.0000 0.0009 -0.0003 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 1.0710 -0.3749 0.0000 0.0007 -0.0020 0.0000 0.0018 0.0002 0.0000 -0.0015 -0.0015 0.0000 14 -0.3749 2.9580 0.0000 -0.0009 0.0066 0.0000 -0.0017 -0.0283 0.0000 -0.0098 0.0167 0.0000 15 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0007 -0.0009 0.0000 0.9996 0.0005 0.0000 -0.0010 0.0036 0.0000 0.0023 -0.0012 0.0000 17 -0.0020 0.0066 0.0000 0.0005 0.9994 0.0000 0.0013 -0.0048 0.0000 -0.0031 0.0016 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0018 -0.0017 0.0000 -0.0010 0.0013 0.0000 0.9973 0.0097 0.0000 0.0062 -0.0031 0.0000 20 0.0002 -0.0283 0.0000 0.0036 -0.0048 0.0000 0.0097 0.9664 0.0000 -0.0218 0.0108 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 22 -0.0015 -0.0098 0.0000 0.0023 -0.0031 0.0000 0.0062 -0.0218 0.0000 0.9858 0.0070 0.0000 23 -0.0015 0.0167 0.0000 -0.0012 0.0016 0.0000 -0.0031 0.0108 0.0000 0.0070 0.9966 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25 0.0580 -0.3205 0.0000 0.0025 -0.0041 0.0000 0.0065 -0.0174 0.0000 -0.0126 0.0044 0.0000 26 -0.4252 2.2144 0.0000 -0.0002 0.0064 0.0000 0.0003 -0.0399 0.0000 -0.0162 0.0214 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0009 -0.0018 0.0000 -0.0004 0.0005 0.0000 -0.0010 0.0036 0.0000 0.0023 -0.0012 0.0000 29 -0.0030 0.0199 0.0000 -0.0006 0.0008 0.0000 -0.0015 0.0050 0.0000 0.0033 -0.0016 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0009 -0.0036 0.0000 -0.0001 0.0001 0.0000 -0.0003 0.0011 0.0000 0.0007 -0.0004 0.0000 32 -0.0057 0.0312 0.0000 -0.0002 0.0003 0.0000 -0.0005 0.0012 0.0000 0.0009 -0.0003 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0010 -0.0078 0.0000 0.0018 -0.0023 0.0000 0.0047 -0.0165 0.0000 -0.0107 0.0053 0.0000 35 0.0004 -0.0137 0.0000 0.0015 -0.0020 0.0000 0.0041 -0.0142 0.0000 -0.0092 0.0045 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0014 -0.0080 0.0000 0.0020 -0.0027 0.0000 0.0055 -0.0193 0.0000 -0.0125 0.0062 0.0000 38 -0.0005 -0.0051 0.0000 0.0010 -0.0013 0.0000 0.0027 -0.0094 0.0000 -0.0061 0.0030 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 -0.0094 0.0603 0.0000 -0.0015 0.0022 0.0000 -0.0041 0.0134 0.0000 0.0089 -0.0041 0.0000 41 0.0235 -0.1443 0.0000 0.0029 -0.0043 0.0000 0.0079 -0.0252 0.0000 -0.0169 0.0076 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0032 -0.0094 0.0000 -0.0010 0.0013 0.0000 -0.0027 0.0096 0.0000 0.0062 -0.0031 0.0000 44 -0.0049 -0.0011 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0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0107 -0.0092 0.0000 -0.0126 -0.0061 0.0000 47 0.0052 0.0045 0.0000 0.0061 0.0030 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9919 -0.0069 0.0000 -0.0095 -0.0046 0.0000 50 -0.0069 0.9941 0.0000 -0.0081 -0.0039 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0095 -0.0081 0.0000 0.9889 -0.0054 0.0000 53 -0.0046 -0.0039 0.0000 -0.0054 0.9974 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ -0.222585 -0.230412 0.247056 0.132157 0.248722 0.000000 -0.150029 -0.151260 0.000000 0.010961 0.017026 0.000000 -0.050759 -0.004212 0.000000 0.035642 -0.047139 0.000000 0.096213 -0.338969 0.000000 -0.219049 0.109617 0.000000 -0.218661 -0.083176 0.000000 0.035445 0.053100 0.000000 0.010504 0.016378 0.000000 -0.165578 -0.143048 0.000000 -0.193911 -0.094437 0.000000 0.142082 -0.271227 0.000000 0.094472 -0.332849 0.000000 -0.219488 0.107231 0.000000 -0.166201 -0.142225 0.000000 -0.193941 -0.093679 0.000000 ******************************************************************************************************** control parameters for line search no. 2 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space 0.2454717E-01 -0.7510013E-02 0.2276687E+00 0.1464821E-01 0.2823584E-01 -0.5787167E-18 0.5794894E-02 0.1913826E+00 -0.2463590E-17 0.1072081E-02 0.3453294E-02 -0.2858700E-18 -0.2366582E-01 0.9536648E-01 0.7824821E-17 0.3691542E-02 -0.4619432E-02 0.6315365E-19 0.1000771E-01 -0.3693198E-01 0.1021900E-17 -0.2345004E-01 0.1231201E-01 -0.3472906E-17 -0.3861458E-01 0.9963149E-01 -0.3255427E-17 0.3627801E-02 0.6543721E-02 -0.1364719E-17 0.9243685E-03 0.3243941E-02 0.2450547E-18 -0.1774537E-01 -0.1567288E-01 0.1212523E-17 -0.2072742E-01 -0.1015178E-01 -0.3379104E-17 0.1785241E-01 -0.3550155E-01 0.2631837E-17 0.9445694E-02 -0.3495644E-01 0.2879676E-17 -0.2359179E-01 0.1154155E-01 -0.4270043E-17 -0.1794652E-01 -0.1540718E-01 0.1979196E-17 -0.2073687E-01 -0.9907251E-02 -0.1214930E-16 step in x-space 0.3118540E-01 0.3364824E-01 -0.4519338E-01 -0.1972877E-01 -0.3715752E-01 0.6733820E-18 0.2146607E-01 0.1394182E-01 0.6285650E-17 -0.1630394E-02 -0.2606712E-02 0.2830649E-18 0.8326050E-02 -0.3348453E-02 -0.2630901E-17 -0.5310052E-02 0.7011901E-02 -0.5840413E-18 -0.1433573E-01 0.5057561E-01 -0.1567684E-17 0.3266574E-01 -0.1637065E-01 0.6606555E-17 0.3323896E-01 0.7899184E-02 0.3365423E-17 -0.5278841E-02 -0.7954150E-02 0.9160557E-18 -0.1558065E-02 -0.2504200E-02 -0.6845855E-19 0.2469268E-01 0.2134694E-01 -0.9255666E-18 0.2891583E-01 0.1408465E-01 0.6080770E-17 -0.2129774E-01 0.4071526E-01 -0.3304327E-17 -0.1406053E-01 0.4960826E-01 -0.2948013E-17 0.3273515E-01 -0.1599339E-01 0.3269426E-17 0.2479117E-01 0.2121684E-01 -0.3514629E-17 0.2892045E-01 0.1396492E-01 0.9939995E-17 current position in x-space 0.2642082E+01 0.2640211E+01 0.1114285E+01 0.2908403E+01 0.3080587E+01 0.3141593E+01 0.2639814E+01 0.2109598E+01 0.7178459E-18 0.2077806E+01 0.2094227E+01 -0.3141593E+01 0.2635918E+01 0.2100510E+01 0.1696786E-18 0.2077467E+01 0.2095028E+01 0.3141593E+01 0.2559623E+01 0.2102948E+01 -0.3141593E+01 0.2025001E+01 0.2090953E+01 0.6933515E-18 0.2638001E+01 0.2102394E+01 0.2503419E-18 0.2077467E+01 0.2093774E+01 -0.3141593E+01 0.2077806E+01 0.2094227E+01 -0.3141593E+01 0.2024269E+01 0.2100288E+01 -0.4689813E-19 0.2024659E+01 0.2093703E+01 0.3141593E+01 0.2908403E+01 0.2097681E+01 -0.3141593E+01 0.2559623E+01 0.2102948E+01 -0.2173535E-18 0.2025001E+01 0.2090953E+01 0.3141593E+01 0.2024269E+01 0.2100288E+01 -0.3597470E-18 0.2024659E+01 0.2093703E+01 0.3141593E+01 information on convergence ========================== maximum step 0.05057561 convergence? 0.00300000 no average step 0.00277151 convergence? 0.00200000 no maximum gradient 0.22766874 convergence? 0.00075000 no average gradient 0.00639570 convergence? 0.00050000 no estimated energy lowering -0.2013157237E-01 linear search 2 function call 0 3 step 0.0000000E+00 function -0.3822926E+03 approximate derivative -0.2013157E-01 ======================================================================================================== *************** commence new calculation - point 4 at 149.72 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.414632 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.414946 ( 5) 3 61.254 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.528621 ( 6) 3 174.376 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.408289 ( 7) 4 121.670 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098665 ( 8) 4 119.841 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.399274 ( 9) 4 120.158 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.096538 ( 10) 4 120.438 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.346908 ( 11) 4 123.388 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.088870 ( 12) 4 118.865 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.413559 ( 13) 5 120.911 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.096555 ( 14) 5 119.509 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098703 ( 15) 14 119.847 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.084264 ( 16) 7 121.561 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.086705 ( 17) 7 120.767 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.527791 ( 18) 8 122.521 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.347054 ( 19) 14 123.332 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.088907 ( 20) 14 118.886 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.084316 ( 21) 19 121.553 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.086708 ( 22) 19 120.760 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4146322 hessian 1.474815 b6 1.4149457 hessian 1.043541 b7 1.5286209 hessian 0.994961 b8 1.4082887 hessian 1.092283 b9 1.0986649 hessian 0.999966 b10 1.3992737 hessian 1.070985 b11 1.0965384 hessian 0.999625 b12 1.3469082 hessian 0.997262 b13 1.0888702 hessian 0.985845 b14 1.4135595 hessian 1.038234 b15 1.0965549 hessian 0.999630 b16 1.0987031 hessian 0.999974 b17 1.0842637 hessian 0.991915 b18 1.0867051 hessian 0.988902 b19 1.5277907 hessian 0.995874 b20 1.3470538 hessian 0.997405 b21 1.0889069 hessian 0.985809 b22 1.0843158 hessian 0.991880 b23 1.0867075 hessian 0.988900 a6 61.2544630 hessian 9.664029 a7 174.3756916 hessian 0.982666 a8 121.6698500 hessian 10.155886 a9 119.8410426 hessian 1.000507 a10 120.1584795 hessian 2.958045 a11 120.4380263 hessian 0.999365 a12 123.3878158 hessian 0.966391 a13 118.8648122 hessian 0.996584 a14 120.9109096 hessian 3.502594 a15 119.5086694 hessian 0.999367 a16 119.8469161 hessian 1.000417 a17 121.5607485 hessian 0.994038 a18 120.7673159 hessian 0.997373 a19 122.5210552 hessian 0.988807 a20 123.3323909 hessian 0.967211 a21 118.8864279 hessian 0.996615 a22 121.5532942 hessian 0.994063 a23 120.7604556 hessian 0.997404 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 90 degrees around the z axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 14 cycles at 184.36 seconds -------------- number of quadrature points 110032 integrated electron count 69.9999030358 relative error -0.14E-05 XC energy -46.7855220807 electronic energy -827.7203172303 nuclear energy 445.4161452868 total energy -382.3041719435 convergence on density 0.0000000325 linear search 2 function call 1 4 step 0.1000000E+01 function -0.3823042E+03 approximate derivative -0.3071133E-02 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0242999 -0.0008487 -0.0004126 0.0296792 -0.0045188 0.0001689 0.0078535 0.0002452 e/y -0.0136209 0.0110800 -0.0003589 -0.0008044 -0.0019222 -0.0017457 0.0036670 -0.0004431 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0078807 -0.0079064 0.0167237 -0.0015544 0.0005031 0.0085385 -0.0027719 -0.0247667 e/y 0.0126019 0.0088089 0.0046790 -0.0004103 0.0031684 -0.0042830 -0.0074391 -0.0042357 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0084715 0.0085371 -0.0083116 0.0025592 e/y -0.0124457 -0.0079994 0.0042991 0.0073981 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 -0.000005 ( 1) x 2 0.000009 ( 2) 1 -0.000192 ( 23) 1 c 3 -0.000001 ( 3) 2 -0.000187 ( 24) 1 0.000000 ( 44) 0 2 c 4 -0.000559 ( 4) 3 0.016131 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.010406 ( 5) 3 0.005287 ( 26) 2 0.000000 ( 46) 0 4 c 4 0.018359 ( 6) 3 -0.010621 ( 27) 2 0.000000 ( 47) 0 5 c 5 0.012714 ( 7) 4 0.036283 ( 28) 6 0.000000 ( 48) 0 6 h 5 0.000215 ( 8) 4 0.003614 ( 29) 6 0.000000 ( 49) 0 7 c 6 -0.012152 ( 9) 4 -0.013681 ( 30) 5 0.000000 ( 50) 0 8 h 6 -0.000506 ( 10) 4 0.000034 ( 31) 5 0.000000 ( 51) 0 9 c 7 0.001625 ( 11) 4 -0.005508 ( 32) 5 0.000000 ( 52) 0 10 h 7 -0.008663 ( 12) 4 0.016596 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.000894 ( 13) 5 0.035406 ( 34) 4 0.000000 ( 54) 0 12 h 8 -0.000435 ( 14) 5 0.003207 ( 35) 4 0.000000 ( 55) 0 13 h 10 -0.000384 ( 15) 14 0.006613 ( 36) 8 0.000000 ( 56) 0 14 h 12 -0.009101 ( 16) 7 -0.005947 ( 37) 4 0.000000 ( 57) 0 15 h 12 -0.007624 ( 17) 7 -0.004545 ( 38) 4 0.000000 ( 58) 0 16 c 14 0.018140 ( 18) 8 -0.010138 ( 39) 5 0.000000 ( 59) 0 17 c 19 0.001829 ( 19) 14 -0.008094 ( 40) 8 0.000000 ( 60) 0 18 h 19 -0.008909 ( 20) 14 0.015603 ( 41) 8 0.000000 ( 61) 0 19 h 20 -0.008745 ( 21) 19 -0.006821 ( 42) 14 0.000000 ( 62) 0 20 h 20 -0.007557 ( 22) 19 -0.004192 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823042E+03 x= 0.1000000E+01 gradx= -0.3545574E-02 esth= 0.1706044E-01 ========================= ===================== force constant matrix ===================== 0.4454 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.4829 0.1687 2.1368 -0.0068 0.0626 0.0000 0.1926 2.1092 0.0000 -0.0001 0.0137 0.0000 2 0.1687 1.0412 0.8579 0.0166 0.0419 0.0000 0.0673 0.8250 0.0000 0.0010 0.0083 0.0000 3 2.1368 0.8579 10.0710 -0.1915 0.2755 0.0000 0.7795 8.8454 0.0000 -0.0048 0.0293 0.0000 4 -0.0068 0.0166 -0.1915 0.9851 -0.0386 0.0000 0.0068 -0.1335 0.0000 -0.0014 -0.0029 0.0000 5 0.0626 0.0419 0.2755 -0.0386 1.0341 0.0000 -0.0035 0.2006 0.0000 -0.0003 -0.0057 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.1926 0.0673 0.7795 0.0068 -0.0035 0.0000 1.0935 0.8256 0.0000 -0.0005 0.0075 0.0000 8 2.1092 0.8250 8.8454 -0.1335 0.2006 0.0000 0.8256 9.7869 0.0000 -0.0051 0.0401 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 -0.0001 0.0010 -0.0048 -0.0014 -0.0003 0.0000 -0.0005 -0.0051 0.0000 1.0000 -0.0003 0.0000 11 0.0137 0.0083 0.0293 -0.0029 -0.0057 0.0000 0.0075 0.0401 0.0000 -0.0003 0.9999 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.1793 -0.0795 -0.6723 0.0187 0.0016 0.0000 -0.0749 -0.6958 0.0000 0.0011 -0.0021 0.0000 14 1.0275 0.3949 4.5070 -0.0777 0.1657 0.0000 0.3670 4.3486 0.0000 -0.0010 0.0167 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0037 0.0044 0.0098 -0.0050 0.0020 0.0000 -0.0015 0.0036 0.0000 -0.0001 -0.0009 0.0000 17 -0.0012 -0.0046 0.0074 0.0063 -0.0008 0.0000 0.0027 0.0127 0.0000 0.0002 0.0012 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0059 0.0114 -0.0116 -0.0129 -0.0015 0.0000 -0.0025 -0.0163 0.0000 -0.0004 -0.0023 0.0000 20 -0.0388 -0.0472 -0.0376 0.0469 0.0025 0.0000 0.0024 -0.0183 0.0000 0.0015 0.0079 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0130 -0.0279 0.0629 0.0289 0.0142 0.0000 0.0011 0.0543 0.0000 0.0012 0.0051 0.0000 23 -0.0060 0.0142 -0.1698 -0.0122 -0.0350 0.0000 0.0068 -0.1164 0.0000 -0.0012 -0.0023 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1845 -0.0916 -0.7275 0.0425 -0.0253 0.0000 -0.0549 -0.6882 0.0000 0.0011 0.0025 0.0000 26 1.0775 0.4279 4.4037 -0.0656 0.0663 0.0000 0.4386 4.4402 0.0000 -0.0035 0.0212 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0031 0.0042 0.0069 -0.0050 0.0018 0.0000 -0.0016 0.0010 0.0000 -0.0001 -0.0009 0.0000 29 0.0105 0.0101 0.0087 -0.0074 -0.0048 0.0000 0.0035 0.0143 0.0000 -0.0004 -0.0011 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0003 0.0007 -0.0013 -0.0014 0.0009 0.0000 -0.0012 -0.0039 0.0000 0.0000 -0.0003 0.0000 32 0.0076 0.0072 -0.0174 -0.0020 -0.0130 0.0000 0.0082 0.0058 0.0000 -0.0004 -0.0001 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0062 -0.0207 0.0809 0.0213 0.0167 0.0000 -0.0003 0.0640 0.0000 0.0010 0.0038 0.0000 35 -0.0118 -0.0197 0.0288 0.0191 0.0094 0.0000 -0.0008 0.0223 0.0000 0.0008 0.0033 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0112 -0.0246 0.0565 0.0255 0.0125 0.0000 0.0011 0.0490 0.0000 0.0011 0.0045 0.0000 38 -0.0048 -0.0121 0.0361 0.0123 0.0079 0.0000 0.0000 0.0291 0.0000 0.0006 0.0022 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0172 0.0268 -0.0894 -0.0180 -0.0348 0.0000 0.0148 -0.0359 0.0000 -0.0015 -0.0027 0.0000 41 -0.0849 -0.0612 -0.2218 0.0409 0.0071 0.0000 -0.0236 -0.2232 0.0000 0.0016 0.0052 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0015 0.0096 -0.0317 -0.0123 -0.0026 0.0000 -0.0038 -0.0350 0.0000 -0.0004 -0.0023 0.0000 44 -0.0203 -0.0405 0.0582 0.0445 0.0106 0.0000 0.0063 0.0648 0.0000 0.0016 0.0079 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0137 -0.0283 0.0618 0.0289 0.0146 0.0000 0.0006 0.0523 0.0000 0.0012 0.0051 0.0000 47 -0.0102 0.0119 -0.1803 -0.0116 -0.0335 0.0000 0.0045 -0.1301 0.0000 -0.0012 -0.0024 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0082 -0.0214 0.0699 0.0215 0.0156 0.0000 -0.0007 0.0547 0.0000 0.0010 0.0038 0.0000 50 -0.0085 -0.0187 0.0487 0.0186 0.0117 0.0000 -0.0005 0.0384 0.0000 0.0008 0.0033 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0114 -0.0246 0.0553 0.0256 0.0123 0.0000 0.0011 0.0481 0.0000 0.0011 0.0045 0.0000 53 -0.0035 -0.0114 0.0389 0.0121 0.0074 0.0000 0.0007 0.0331 0.0000 0.0005 0.0022 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 13 14 15 16 17 18 19 20 21 22 23 24 1 -0.1793 1.0275 0.0000 0.0037 -0.0012 0.0000 0.0059 -0.0388 0.0000 -0.0130 -0.0060 0.0000 2 -0.0795 0.3949 0.0000 0.0044 -0.0046 0.0000 0.0114 -0.0472 0.0000 -0.0279 0.0142 0.0000 3 -0.6723 4.5070 0.0000 0.0098 0.0074 0.0000 -0.0116 -0.0376 0.0000 0.0629 -0.1698 0.0000 4 0.0187 -0.0777 0.0000 -0.0050 0.0063 0.0000 -0.0129 0.0469 0.0000 0.0289 -0.0122 0.0000 5 0.0016 0.1657 0.0000 0.0020 -0.0008 0.0000 -0.0015 0.0025 0.0000 0.0142 -0.0350 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0749 0.3670 0.0000 -0.0015 0.0027 0.0000 -0.0025 0.0024 0.0000 0.0011 0.0068 0.0000 8 -0.6958 4.3486 0.0000 0.0036 0.0127 0.0000 -0.0163 -0.0183 0.0000 0.0543 -0.1164 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0011 -0.0010 0.0000 -0.0001 0.0002 0.0000 -0.0004 0.0015 0.0000 0.0012 -0.0012 0.0000 11 -0.0021 0.0167 0.0000 -0.0009 0.0012 0.0000 -0.0023 0.0079 0.0000 0.0051 -0.0023 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 1.0512 -0.3385 0.0000 0.0022 -0.0042 0.0000 0.0077 -0.0214 0.0000 -0.0188 0.0159 0.0000 14 -0.3385 3.2232 0.0000 0.0092 -0.0021 0.0000 0.0060 -0.0600 0.0000 0.0041 -0.0698 0.0000 15 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0022 0.0092 0.0000 1.0000 0.0002 0.0000 -0.0007 0.0024 0.0000 0.0029 -0.0045 0.0000 17 -0.0042 -0.0021 0.0000 0.0002 0.9996 0.0000 0.0013 -0.0045 0.0000 -0.0043 0.0056 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0077 0.0060 0.0000 -0.0007 0.0013 0.0000 0.9965 0.0122 0.0000 0.0104 -0.0114 0.0000 20 -0.0214 -0.0600 0.0000 0.0024 -0.0045 0.0000 0.0122 0.9582 0.0000 -0.0368 0.0415 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0236 -0.0196 0.0000 -0.0252 -0.0126 0.0000 47 0.0178 0.0154 0.0000 0.0212 0.0100 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9810 -0.0159 0.0000 -0.0207 -0.0103 0.0000 50 -0.0159 0.9867 0.0000 -0.0172 -0.0086 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0207 -0.0172 0.0000 0.9780 -0.0110 0.0000 53 -0.0103 -0.0086 0.0000 -0.0110 0.9945 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ -0.207380 -0.259082 0.100733 0.224195 0.122198 0.000000 -0.046276 -0.007907 0.000000 0.010022 0.036172 0.000000 -0.108556 -0.154213 0.000000 0.024466 -0.036734 0.000000 0.085837 -0.299924 0.000000 -0.227897 0.194922 0.000000 -0.166547 0.101586 0.000000 0.024812 0.062039 0.000000 0.005757 0.055627 0.000000 -0.189165 -0.150516 0.000000 -0.201465 -0.103590 0.000000 0.229121 -0.274210 0.000000 0.086071 -0.313124 0.000000 -0.229809 0.186808 0.000000 -0.187210 -0.155783 0.000000 -0.201042 -0.100765 0.000000 ******************************************************************************************************** control parameters for line search no. 3 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.5586023E-03 -0.1040608E-01 0.5287135E-02 0.1835893E-01 -0.1062129E-01 -0.3290381E-19 0.1271437E-01 0.3628277E-01 0.9442399E-17 0.2152851E-03 0.3613866E-02 -0.2146389E-18 -0.1215189E-01 -0.1368131E-01 0.1216880E-17 -0.5061512E-03 0.3384749E-04 -0.5243877E-20 0.1624995E-02 -0.5508355E-02 0.3693419E-18 -0.8663476E-02 0.1659601E-01 -0.2307991E-17 -0.8939365E-03 0.3540644E-01 0.2670667E-17 -0.4347871E-03 0.3207113E-02 0.1880215E-18 -0.3839260E-03 0.6612923E-02 0.9642832E-18 -0.9100913E-02 -0.5946685E-02 -0.2649081E-19 -0.7624028E-02 -0.4544743E-02 -0.1336309E-17 0.1813982E-01 -0.1013769E-01 -0.4383408E-17 0.1829117E-02 -0.8093981E-02 0.1736545E-17 -0.8909416E-02 0.1560284E-01 0.1067306E-17 -0.8745422E-02 -0.6821365E-02 0.1860810E-17 -0.7557447E-02 -0.4191749E-02 -0.4205659E-17 step in x-space 0.1739400E-01 0.2619391E-01 0.3992539E-02 -0.2888810E-01 0.5377214E-03 -0.9441079E-19 -0.5386727E-02 -0.1282970E-01 -0.9066750E-17 -0.8253295E-03 -0.5059344E-02 0.1997270E-18 0.1523656E-01 0.2770514E-01 -0.1585261E-17 -0.1196327E-02 0.2383490E-02 0.7839256E-19 -0.6855253E-02 0.2369855E-01 -0.1685203E-18 0.2155669E-01 -0.2560345E-01 0.5201494E-17 0.1037898E-01 -0.2645080E-01 -0.2214485E-17 -0.1277835E-02 -0.6471574E-02 -0.4695373E-18 -0.8618080E-04 -0.8682719E-02 -0.1137874E-17 0.1939019E-01 0.1438748E-01 -0.2085839E-18 0.1903158E-01 0.1027162E-01 0.5960612E-18 -0.2887908E-01 0.2524151E-01 0.5958612E-17 -0.7057943E-02 0.2667849E-01 -0.3003778E-17 0.2186658E-01 -0.2433618E-01 -0.2095836E-17 0.1897484E-01 0.1542783E-01 -0.3518120E-17 0.1895152E-01 0.9823557E-02 0.2755793E-17 current position in x-space 0.2673267E+01 0.2673860E+01 0.1069092E+01 0.2888675E+01 0.3043430E+01 0.3141593E+01 0.2661280E+01 0.2123539E+01 0.7003496E-17 0.2076176E+01 0.2091621E+01 -0.3141593E+01 0.2644244E+01 0.2097161E+01 -0.2461222E-17 0.2072157E+01 0.2102040E+01 0.3141593E+01 0.2545287E+01 0.2153524E+01 -0.3141593E+01 0.2057666E+01 0.2074582E+01 0.7299907E-17 0.2671240E+01 0.2110293E+01 0.3615764E-17 0.2072188E+01 0.2085820E+01 -0.3141593E+01 0.2076248E+01 0.2091723E+01 -0.3141593E+01 0.2048961E+01 0.2121635E+01 -0.9724647E-18 0.2053575E+01 0.2107787E+01 0.3141593E+01 0.2887106E+01 0.2138396E+01 -0.3141593E+01 0.2545563E+01 0.2152556E+01 -0.3165366E-17 0.2057736E+01 0.2074960E+01 0.3141593E+01 0.2049060E+01 0.2121505E+01 -0.3874376E-17 0.2053579E+01 0.2107668E+01 0.3141593E+01 information on convergence ========================== maximum step 0.02888810 convergence? 0.00300000 no average step 0.00195357 convergence? 0.00200000 yes maximum gradient 0.03628277 convergence? 0.00075000 no average gradient 0.00135111 convergence? 0.00050000 no estimated energy lowering -0.6182467048E-02 linear search 3 function call 0 4 step 0.0000000E+00 function -0.3823042E+03 approximate derivative -0.6182467E-02 ======================================================================================================== *************** commence new calculation - point 5 at 195.66 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.423837 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.428807 ( 5) 3 61.483 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.513334 ( 6) 3 174.407 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.405438 ( 7) 4 120.935 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098228 ( 8) 4 119.551 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.407337 ( 9) 4 121.746 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.095905 ( 10) 4 120.575 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.343281 ( 11) 4 124.746 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.100277 ( 12) 4 117.398 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.419052 ( 13) 5 119.395 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.095879 ( 14) 5 119.138 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098658 ( 15) 14 119.349 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.094525 ( 16) 7 122.385 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.096776 ( 17) 7 121.356 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.512509 ( 18) 8 123.967 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.343319 ( 19) 14 124.861 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.100478 ( 20) 14 117.492 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.094357 ( 21) 19 122.437 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.096736 ( 22) 19 121.323 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4238367 hessian 1.482886 b6 1.4288070 hessian 1.041245 b7 1.5133340 hessian 0.985133 b8 1.4054382 hessian 1.093501 b9 1.0982281 hessian 0.999953 b10 1.4073366 hessian 1.051157 b11 1.0959053 hessian 1.000010 b12 1.3432806 hessian 0.996524 b13 1.1002775 hessian 0.971712 b14 1.4190518 hessian 1.049953 b15 1.0958787 hessian 0.999971 b16 1.0986575 hessian 1.000035 b17 1.0945245 hessian 0.980779 b18 1.0967762 hessian 0.977913 b19 1.5125085 hessian 0.980048 b20 1.3433189 hessian 0.996471 b21 1.1004782 hessian 0.971160 b22 1.0943568 hessian 0.980985 b23 1.0967362 hessian 0.978012 a6 61.4832187 hessian 10.070960 a7 174.4065007 hessian 1.034097 a8 120.9347622 hessian 9.786867 a9 119.5511635 hessian 0.999916 a10 121.7458671 hessian 3.223234 a11 120.5745902 hessian 0.999611 a12 124.7456429 hessian 0.958173 a13 117.3978426 hessian 0.990161 a14 119.3953905 hessian 3.258212 a15 119.1378756 hessian 0.997911 a16 119.3494329 hessian 1.000579 a17 122.3850901 hessian 0.987540 a18 121.3558362 hessian 0.994149 a19 123.9672874 hessian 0.964988 a20 124.8609557 hessian 0.950019 a21 117.4920673 hessian 0.990992 a22 122.4372438 hessian 0.986716 a23 121.3233040 hessian 0.994498 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the y axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 15 cycles at 232.76 seconds -------------- number of quadrature points 110061 integrated electron count 69.9999681389 relative error -0.46E-06 XC energy -46.7780649686 electronic energy -828.1269107635 nuclear energy 445.8219390529 total energy -382.3049717106 convergence on density 0.0000000238 linear search 3 function call 1 5 step 0.1000000E+01 function -0.3823050E+03 approximate derivative 0.4582933E-02 ======================================================================================================== *************** commence new calculation - point 6 at 232.76 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.419918 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.422906 ( 5) 3 61.386 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.519842 ( 6) 3 174.393 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.406652 ( 7) 4 121.248 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098414 ( 8) 4 119.675 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.403904 ( 9) 4 121.070 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.096175 ( 10) 4 120.516 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344825 ( 11) 4 124.168 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.095421 ( 12) 4 118.022 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.416714 ( 13) 5 120.041 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.096167 ( 14) 5 119.296 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098677 ( 15) 14 119.561 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.090156 ( 16) 7 122.034 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.092489 ( 17) 7 121.105 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.519014 ( 18) 8 123.352 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344909 ( 19) 14 124.210 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.095552 ( 20) 14 118.086 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.090082 ( 21) 19 122.061 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.092467 ( 22) 19 121.084 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4199183 hessian 1.482886 b6 1.4229061 hessian 1.041245 b7 1.5198418 hessian 0.985133 b8 1.4066517 hessian 1.093501 b9 1.0984140 hessian 0.999953 b10 1.4039041 hessian 1.051157 b11 1.0961748 hessian 1.000010 b12 1.3448249 hessian 0.996524 b13 1.0954213 hessian 0.971712 b14 1.4167137 hessian 1.049953 b15 1.0961666 hessian 0.999971 b16 1.0986769 hessian 1.000035 b17 1.0901564 hessian 0.980779 b18 1.0924888 hessian 0.977913 b19 1.5190143 hessian 0.980048 b20 1.3449089 hessian 0.996471 b21 1.0955522 hessian 0.971160 b22 1.0900823 hessian 0.980985 b23 1.0924669 hessian 0.978012 a6 61.3858352 hessian 10.070960 a7 174.3933850 hessian 1.034097 a8 121.2476961 hessian 9.786867 a9 119.6745678 hessian 0.999916 a10 121.0701011 hessian 3.223234 a11 120.5164536 hessian 0.999611 a12 124.1676030 hessian 0.958173 a13 118.0223455 hessian 0.990161 a14 120.0405613 hessian 3.258212 a15 119.2957260 hessian 0.997911 a16 119.5612162 hessian 1.000579 a17 122.0341601 hessian 0.987540 a18 121.1052975 hessian 0.994149 a19 123.3516126 hessian 0.964988 a20 124.2102312 hessian 0.950019 a21 118.0856599 hessian 0.990992 a22 122.0609381 hessian 0.986716 a23 121.0836941 hessian 0.994498 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== -------------- final energies after 18 cycles at 277.03 seconds -------------- number of quadrature points 110034 integrated electron count 69.9999594849 relative error -0.58E-06 XC energy -46.7809572108 electronic energy -827.9292645449 nuclear energy 445.6232931108 total energy -382.3059714341 convergence on density 0.0000000543 current bounds are: 0.0000000000E+00 -0.3823041719E+03 0.1000000000E+01 -0.3823049717E+03 linear search 3 function call 2 6 step 0.5742905E+00 function -0.3823060E+03 approximate derivative 0.1472222E-04 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0071348 0.0063548 -0.0017367 0.0000175 -0.0062403 -0.0012599 -0.0048205 -0.0024078 e/y -0.0137193 0.0023914 0.0011403 0.0193774 -0.0014365 -0.0000199 -0.0080531 -0.0011670 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0041548 0.0070821 0.0148255 0.0011597 -0.0002321 -0.0022568 -0.0030113 0.0012940 e/y -0.0039213 -0.0027573 0.0194688 0.0004709 -0.0007402 0.0041185 -0.0008958 -0.0180280 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0042154 -0.0069911 0.0023664 0.0030497 e/y 0.0042789 0.0027154 -0.0040648 0.0008395 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000003 ( 1) x 2 0.000001 ( 2) 1 -0.000182 ( 23) 1 c 3 -0.000003 ( 3) 2 -0.000185 ( 24) 1 0.000000 ( 44) 0 2 c 4 -0.005815 ( 4) 3 -0.004240 ( 25) 2 0.000000 ( 45) 0 3 c 4 0.009144 ( 5) 3 -0.015454 ( 26) 2 0.000000 ( 46) 0 4 c 4 0.013720 ( 6) 3 -0.011032 ( 27) 2 0.000000 ( 47) 0 5 c 5 -0.006813 ( 7) 4 -0.031121 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000008 ( 8) 4 0.002616 ( 29) 6 0.000000 ( 49) 0 7 c 6 0.008927 ( 9) 4 0.013734 ( 30) 5 0.000000 ( 50) 0 8 h 6 -0.001440 ( 10) 4 0.004671 ( 31) 5 0.000000 ( 51) 0 9 c 7 -0.000758 ( 11) 4 -0.003754 ( 32) 5 0.000000 ( 52) 0 10 h 7 -0.003380 ( 12) 4 0.014090 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.005442 ( 13) 5 -0.036352 ( 34) 4 0.000000 ( 54) 0 12 h 8 -0.000750 ( 14) 5 -0.002076 ( 35) 4 0.000000 ( 55) 0 13 h 10 0.000741 ( 15) 14 -0.000476 ( 36) 8 0.000000 ( 56) 0 14 h 12 -0.004431 ( 16) 7 -0.003207 ( 37) 4 0.000000 ( 57) 0 15 h 12 -0.002959 ( 17) 7 -0.002182 ( 38) 4 0.000000 ( 58) 0 16 c 14 0.011524 ( 18) 8 0.008571 ( 39) 5 0.000000 ( 59) 0 17 c 19 -0.000697 ( 19) 14 -0.004824 ( 40) 8 0.000000 ( 60) 0 18 h 19 -0.003295 ( 20) 14 0.013948 ( 41) 8 0.000000 ( 61) 0 19 h 20 -0.004391 ( 21) 19 -0.003474 ( 42) 14 0.000000 ( 62) 0 20 h 20 -0.002960 ( 22) 19 -0.002304 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823060E+03 x= 0.5742905E+00 gradx= -0.4550226E-04 esth= 0.1096357E-01 ========================= ===================== force constant matrix ===================== 0.3240 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.4907 0.1386 2.1682 0.0018 0.0623 0.0000 0.2229 2.2130 0.0000 0.0003 0.0155 0.0000 2 0.1386 1.1322 0.7517 0.0218 0.0217 0.0000 -0.0196 0.5122 0.0000 0.0001 0.0089 0.0000 3 2.1682 0.7517 10.1885 -0.1799 0.2870 0.0000 0.8836 9.2110 0.0000 -0.0037 0.0321 0.0000 4 0.0018 0.0218 -0.1799 0.9367 -0.0065 0.0000 -0.0053 -0.1525 0.0000 -0.0018 -0.0123 0.0000 5 0.0623 0.0217 0.2870 -0.0065 1.0159 0.0000 0.0206 0.2708 0.0000 0.0001 0.0006 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2229 -0.0196 0.8836 -0.0053 0.0206 0.0000 1.1755 1.1245 0.0000 0.0003 0.0056 0.0000 8 2.2130 0.5122 9.2110 -0.1525 0.2708 0.0000 1.1245 10.8630 0.0000 -0.0021 0.0380 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 0.0003 0.0001 -0.0037 -0.0018 0.0001 0.0000 0.0003 -0.0021 0.0000 1.0000 -0.0003 0.0000 11 0.0155 0.0089 0.0321 -0.0123 0.0006 0.0000 0.0056 0.0380 0.0000 -0.0003 0.9981 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.2118 0.0170 -0.7859 0.0271 -0.0217 0.0000 -0.1667 -1.0276 0.0000 0.0002 -0.0010 0.0000 14 0.9854 0.5240 4.3574 -0.0731 0.1390 0.0000 0.2433 3.9046 0.0000 -0.0023 0.0169 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0051 -0.0017 0.0158 -0.0023 0.0013 0.0000 0.0048 0.0245 0.0000 0.0000 -0.0003 0.0000 17 -0.0081 0.0212 -0.0200 0.0001 -0.0013 0.0000 -0.0231 -0.0762 0.0000 -0.0001 -0.0001 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.0016 0.0008 0.0000 -0.0024 0.0061 0.0000 -0.0008 0.0011 0.0000 0.0019 -0.0008 0.0000 32 0.0056 0.0033 0.0000 -0.0086 -0.0169 0.0000 -0.0006 0.0148 0.0000 0.0059 -0.0148 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0260 -0.0142 0.0000 0.0406 -0.0209 0.0000 0.0084 -0.0407 0.0000 -0.0295 0.0383 0.0000 35 -0.0203 -0.0111 0.0000 0.0320 -0.0185 0.0000 0.0067 -0.0308 0.0000 -0.0232 0.0296 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.9747 -0.0139 0.0000 0.0401 -0.0192 0.0000 0.0081 -0.0395 0.0000 -0.0288 0.0383 0.0000 38 -0.0139 0.9924 0.0000 0.0218 -0.0115 0.0000 0.0045 -0.0216 0.0000 -0.0158 0.0205 0.0000 39 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0401 0.0218 0.0000 0.9392 0.0335 0.0000 -0.0134 0.0631 0.0000 0.0457 -0.0572 0.0000 41 -0.0192 -0.0115 0.0000 0.0335 1.0477 0.0000 0.0029 -0.0431 0.0000 -0.0207 0.0515 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0081 0.0045 0.0000 -0.0134 0.0029 0.0000 0.9977 0.0134 0.0000 0.0091 -0.0137 0.0000 44 -0.0395 -0.0216 0.0000 0.0631 -0.0431 0.0000 0.0134 0.9425 0.0000 -0.0453 0.0561 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46 -0.0288 -0.0158 0.0000 0.0457 -0.0207 0.0000 0.0091 -0.0453 0.0000 0.9673 0.0439 0.0000 47 0.0383 0.0205 0.0000 -0.0572 0.0515 0.0000 -0.0137 0.0561 0.0000 0.0439 0.9524 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 49 -0.0257 -0.0141 0.0000 0.0402 -0.0214 0.0000 0.0084 -0.0400 0.0000 -0.0293 0.0378 0.0000 50 -0.0212 -0.0116 0.0000 0.0332 -0.0181 0.0000 0.0069 -0.0327 0.0000 -0.0241 0.0311 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0253 -0.0139 0.0000 0.0401 -0.0194 0.0000 0.0081 -0.0394 0.0000 -0.0288 0.0382 0.0000 53 -0.0137 -0.0075 0.0000 0.0215 -0.0130 0.0000 0.0045 -0.0209 0.0000 -0.0157 0.0197 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0277 2.8688 25.2919 49 50 51 52 53 54 1 -0.0155 -0.0141 0.0000 -0.0189 -0.0067 0.0000 2 -0.0120 -0.0116 0.0000 -0.0119 -0.0079 0.0000 3 0.0518 0.0348 0.0000 0.0347 0.0314 0.0000 4 0.0418 0.0345 0.0000 0.0419 0.0221 0.0000 5 0.0001 -0.0004 0.0000 -0.0012 -0.0001 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0068 -0.0050 0.0000 -0.0089 -0.0011 0.0000 8 0.0227 0.0144 0.0000 0.0045 0.0216 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0011 0.0009 0.0000 0.0010 0.0006 0.0000 11 0.0077 0.0063 0.0000 0.0076 0.0041 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0064 -0.0058 0.0000 -0.0040 -0.0057 0.0000 14 0.0285 0.0174 0.0000 0.0225 0.0131 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0009 0.0007 0.0000 0.0007 0.0005 0.0000 17 0.0019 0.0013 0.0000 0.0023 0.0005 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0084 0.0069 0.0000 0.0081 0.0045 0.0000 20 -0.0376 -0.0305 0.0000 -0.0369 -0.0195 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0292 -0.0240 0.0000 -0.0286 -0.0156 0.0000 23 0.0390 0.0321 0.0000 0.0393 0.0205 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0294 -0.0229 0.0000 -0.0281 -0.0148 0.0000 26 -0.0012 -0.0008 0.0000 -0.0125 0.0084 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0017 0.0014 0.0000 0.0016 0.0009 0.0000 29 0.0045 0.0039 0.0000 0.0041 0.0029 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0015 0.0011 0.0000 0.0015 0.0006 0.0000 32 0.0060 0.0053 0.0000 0.0057 0.0039 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0262 -0.0216 0.0000 -0.0259 -0.0140 0.0000 35 -0.0206 -0.0169 0.0000 -0.0203 -0.0109 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0257 -0.0212 0.0000 -0.0253 -0.0137 0.0000 38 -0.0141 -0.0116 0.0000 -0.0139 -0.0075 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0402 0.0332 0.0000 0.0401 0.0215 0.0000 41 -0.0214 -0.0181 0.0000 -0.0194 -0.0130 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0084 0.0069 0.0000 0.0081 0.0045 0.0000 44 -0.0400 -0.0327 0.0000 -0.0394 -0.0209 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0293 -0.0241 0.0000 -0.0288 -0.0157 0.0000 47 0.0378 0.0311 0.0000 0.0382 0.0197 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9740 -0.0214 0.0000 -0.0257 -0.0139 0.0000 50 -0.0214 0.9824 0.0000 -0.0211 -0.0114 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0257 -0.0211 0.0000 0.9748 -0.0137 0.0000 53 -0.0139 -0.0114 0.0000 -0.0137 0.9927 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ -0.175904 -0.149520 0.094522 0.317433 -0.010252 0.000000 -0.041592 -0.023790 0.000000 0.008151 0.056597 0.000000 -0.059335 0.001964 0.000000 0.007189 0.005728 0.000000 0.064639 -0.272717 0.000000 -0.221645 0.293245 0.000000 -0.178994 -0.036042 0.000000 0.012599 0.041219 0.000000 0.008762 0.056476 0.000000 -0.200383 -0.154189 0.000000 -0.195620 -0.106915 0.000000 0.306052 -0.178282 0.000000 0.065542 -0.296180 0.000000 -0.223158 0.283235 0.000000 -0.197795 -0.162215 0.000000 -0.195144 -0.104662 0.000000 ******************************************************************************************************** control parameters for line search no. 4 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.5814597E-02 0.9144451E-02 -0.1545356E-01 0.1372018E-01 -0.1103192E-01 0.4858931E-18 -0.6813147E-02 -0.3112057E-01 0.3400584E-17 -0.8171027E-05 0.2615515E-02 0.1541420E-18 0.8926657E-02 0.1373400E-01 0.2019851E-18 -0.1440179E-02 0.4671212E-02 -0.5536838E-18 -0.7580065E-03 -0.3754228E-02 0.9782754E-18 -0.3380412E-02 0.1409028E-01 0.4209003E-18 -0.5441836E-02 -0.3635186E-01 0.2511548E-17 -0.7499180E-03 -0.2075984E-02 0.1762859E-19 0.7410095E-03 -0.4763452E-03 -0.1552719E-18 -0.4430730E-02 -0.3207152E-02 0.4742647E-18 -0.2958660E-02 -0.2181763E-02 -0.1146657E-17 0.1152415E-01 0.8570780E-02 -0.8393779E-18 -0.6969658E-03 -0.4823521E-02 0.9268344E-18 -0.3295247E-02 0.1394806E-01 0.1579286E-18 -0.4390703E-02 -0.3474147E-02 0.4584409E-18 -0.2959811E-02 -0.2303807E-02 -0.1032831E-17 step in x-space 0.9798315E-02 0.2780005E-02 -0.4767211E-02 -0.2908726E-01 0.1100474E-01 -0.5666655E-18 0.1764092E-02 0.1863076E-02 -0.8360792E-17 -0.4212668E-03 -0.5473507E-02 -0.1628102E-18 0.1025781E-02 -0.9929617E-02 -0.1720931E-17 0.8089088E-03 -0.3467085E-02 0.7052362E-18 -0.2868903E-02 0.1652775E-01 -0.7736686E-18 0.1485832E-01 -0.2773273E-01 0.2188019E-17 0.1277154E-01 0.1088857E-01 -0.3572918E-17 0.7580440E-04 -0.1430931E-02 -0.4077608E-19 -0.7784248E-03 -0.4236346E-02 0.4816390E-19 0.1474069E-01 0.1091179E-01 -0.6543104E-18 0.1308883E-01 0.7651285E-02 0.2216668E-18 -0.2711512E-01 0.5502477E-02 0.1654436E-17 -0.2993374E-02 0.1901135E-01 -0.2607060E-17 0.1494530E-01 -0.2686829E-01 -0.3817648E-18 0.1449867E-01 0.1170416E-01 -0.2258834E-17 0.1304887E-01 0.7521384E-02 0.8611325E-18 current position in x-space 0.2683256E+01 0.2688903E+01 0.1071385E+01 0.2872085E+01 0.3043739E+01 0.3141593E+01 0.2658186E+01 0.2116172E+01 0.1796548E-17 0.2075702E+01 0.2088715E+01 -0.3141593E+01 0.2652994E+01 0.2113072E+01 -0.3371622E-17 0.2071470E+01 0.2103409E+01 0.3141593E+01 0.2541351E+01 0.2167133E+01 -0.3141593E+01 0.2070046E+01 0.2059879E+01 0.1028708E-16 0.2677201E+01 0.2095103E+01 0.2344006E-17 0.2071454E+01 0.2082103E+01 -0.3141593E+01 0.2076198E+01 0.2086737E+01 -0.3141593E+01 0.2060097E+01 0.2129898E+01 -0.1092252E-17 0.2064504E+01 0.2113686E+01 0.3141593E+01 0.2870521E+01 0.2152892E+01 -0.3141593E+01 0.2541509E+01 0.2167877E+01 -0.4890407E-17 0.2070293E+01 0.2060984E+01 0.3141593E+01 0.2059957E+01 0.2130365E+01 -0.5894799E-17 0.2064463E+01 0.2113309E+01 0.3141593E+01 information on convergence ========================== maximum step 0.02908726 convergence? 0.00300000 no average step 0.00143893 convergence? 0.00200000 yes maximum gradient 0.03635186 convergence? 0.00075000 no average gradient 0.00118370 convergence? 0.00050000 no estimated energy lowering -0.2764024969E-02 linear search 4 function call 0 6 step 0.0000000E+00 function -0.3823060E+03 approximate derivative -0.2764025E-02 ======================================================================================================== *************** commence new calculation - point 7 at 288.34 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.425103 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.424377 ( 5) 3 61.113 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.504449 ( 6) 3 175.024 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.407585 ( 7) 4 121.354 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098191 ( 8) 4 119.361 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.404447 ( 9) 4 120.501 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.096603 ( 10) 4 120.318 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.343307 ( 11) 4 125.115 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.103284 ( 12) 4 116.433 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.423472 ( 13) 5 120.664 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.096207 ( 14) 5 119.214 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098265 ( 15) 14 119.318 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.097957 ( 16) 7 122.659 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.099415 ( 17) 7 121.544 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.504666 ( 18) 8 123.667 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.343325 ( 19) 14 125.300 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.103461 ( 20) 14 116.546 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.097755 ( 21) 19 122.732 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.099372 ( 22) 19 121.515 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4251033 hessian 1.490673 b6 1.4243772 hessian 1.132180 b7 1.5044495 hessian 0.936721 b8 1.4075852 hessian 1.175549 b9 1.0981911 hessian 0.999960 b10 1.4044470 hessian 1.153338 b11 1.0966029 hessian 1.000216 b12 1.3433067 hessian 0.997708 b13 1.1032840 hessian 0.967491 b14 1.4234721 hessian 1.055693 b15 1.0962067 hessian 0.999969 b16 1.0982650 hessian 1.000370 b17 1.0979568 hessian 0.973570 b18 1.0994151 hessian 0.974687 b19 1.5046656 hessian 0.939243 b20 1.3433249 hessian 0.997740 b21 1.1034609 hessian 0.967264 b22 1.0977546 hessian 0.973995 b23 1.0993721 hessian 0.974772 a6 61.1126942 hessian 10.188495 a7 175.0239100 hessian 1.015898 a8 121.3544424 hessian 10.863010 a9 119.3609589 hessian 0.998086 a10 120.5011760 hessian 3.406214 a11 120.3178043 hessian 1.005712 a12 125.1145732 hessian 0.954139 a13 116.4333769 hessian 0.947392 a14 120.6644306 hessian 4.516472 a15 119.2137397 hessian 1.004167 a16 119.3184915 hessian 1.007765 a17 122.6593593 hessian 0.983949 a18 121.5436839 hessian 0.992393 a19 123.6668814 hessian 1.047674 a20 125.2995011 hessian 0.942457 a21 116.5462203 hessian 0.952392 a22 122.7315369 hessian 0.982369 a23 121.5146376 hessian 0.992667 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the x axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 13 cycles at 320.42 seconds -------------- number of quadrature points 110041 integrated electron count 69.9999477177 relative error -0.75E-06 XC energy -46.7763550841 electronic energy -827.7815453065 nuclear energy 445.4739555361 total energy -382.3075897704 convergence on density 0.0000000295 linear search 4 function call 1 7 step 0.1000000E+01 function -0.3823076E+03 approximate derivative -0.4726478E-03 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0011065 0.0040775 0.0022430 -0.0003356 -0.0047557 -0.0006471 -0.0075948 -0.0009981 e/y -0.0055759 0.0055816 -0.0045444 0.0047049 0.0002771 -0.0002571 0.0019932 -0.0002949 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0051173 0.0031457 0.0046723 0.0011806 0.0009833 0.0005117 0.0021925 0.0008824 e/y 0.0001107 0.0029984 0.0025080 -0.0001993 0.0003134 -0.0015191 0.0010692 -0.0039266 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0048745 -0.0036645 -0.0005442 -0.0022135 e/y -0.0004073 -0.0031259 0.0013194 -0.0010236 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 -0.000001 ( 1) x 2 0.000002 ( 2) 1 -0.000296 ( 23) 1 c 3 0.000000 ( 3) 2 -0.000295 ( 24) 1 0.000000 ( 44) 0 2 c 4 -0.003028 ( 4) 3 -0.023516 ( 25) 2 0.000000 ( 45) 0 3 c 4 0.001946 ( 5) 3 -0.030014 ( 26) 2 0.000000 ( 46) 0 4 c 4 0.004332 ( 6) 3 -0.006196 ( 27) 2 0.000000 ( 47) 0 5 c 5 0.002558 ( 7) 4 -0.026876 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000251 ( 8) 4 0.001348 ( 29) 6 0.000000 ( 49) 0 7 c 6 0.003966 ( 9) 4 -0.015046 ( 30) 5 0.000000 ( 50) 0 8 h 6 -0.000700 ( 10) 4 0.001597 ( 31) 5 0.000000 ( 51) 0 9 c 7 -0.002110 ( 11) 4 -0.003553 ( 32) 5 0.000000 ( 52) 0 10 h 7 0.002626 ( 12) 4 0.007219 ( 33) 5 0.000000 ( 53) 0 11 c 8 0.005277 ( 13) 5 -0.015581 ( 34) 4 0.000000 ( 54) 0 12 h 8 -0.001115 ( 14) 5 -0.000903 ( 35) 4 0.000000 ( 55) 0 13 h 10 -0.000301 ( 15) 14 0.002049 ( 36) 8 0.000000 ( 56) 0 14 h 12 0.001588 ( 16) 7 0.000460 ( 37) 4 0.000000 ( 57) 0 15 h 12 0.002399 ( 17) 7 0.000920 ( 38) 4 0.000000 ( 58) 0 16 c 14 0.004446 ( 18) 8 0.005588 ( 39) 5 0.000000 ( 59) 0 17 c 19 -0.002006 ( 19) 14 -0.002183 ( 40) 8 0.000000 ( 60) 0 18 h 19 0.002704 ( 20) 14 0.008312 ( 41) 8 0.000000 ( 61) 0 19 h 20 0.001399 ( 21) 19 0.000591 ( 42) 14 0.000000 ( 62) 0 20 h 20 0.002387 ( 22) 19 0.001039 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823076E+03 x= 0.1000000E+01 gradx= -0.4794161E-03 esth= 0.2291377E-02 ========================= ===================== force constant matrix ===================== 0.2787 0.8876 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.4818 0.1490 2.1179 0.0192 0.0450 0.0000 0.2200 2.1527 0.0000 0.0000 0.0195 0.0000 2 0.1490 1.1246 0.8487 0.0060 0.0430 0.0000 -0.0266 0.6017 0.0000 0.0009 0.0042 0.0000 3 2.1179 0.8487 10.1949 -0.0433 0.1945 0.0000 0.7857 9.0100 0.0000 -0.0022 0.0548 0.0000 4 0.0192 0.0060 -0.0433 0.9072 0.0284 0.0000 -0.0100 -0.0155 0.0000 -0.0007 -0.0201 0.0000 5 0.0450 0.0430 0.1945 0.0284 0.9821 0.0000 0.0133 0.1556 0.0000 -0.0005 0.0084 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2200 -0.0266 0.7857 -0.0100 0.0133 0.0000 1.1972 1.0652 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-0.0434 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0005 0.0002 0.0000 -0.0009 0.0011 0.0000 -0.0002 0.0013 0.0000 0.0005 -0.0010 0.0000 11 0.0075 0.0045 0.0000 -0.0184 -0.0006 0.0000 -0.0013 0.0148 0.0000 0.0085 -0.0211 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0059 -0.0030 0.0000 -0.0140 0.0701 0.0000 0.0026 -0.0138 0.0000 -0.0050 0.0048 0.0000 14 -0.0294 -0.0138 0.0000 -0.0055 -0.0248 0.0000 0.0003 -0.0138 0.0000 -0.0318 -0.0520 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0009 0.0003 0.0000 0.0021 0.0007 0.0000 -0.0008 -0.0001 0.0000 0.0009 0.0029 0.0000 17 0.0002 0.0006 0.0000 -0.0124 0.0089 0.0000 0.0009 0.0038 0.0000 0.0005 -0.0129 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0041 0.0021 0.0000 -0.0061 0.0068 0.0000 -0.0017 0.0103 0.0000 0.0047 -0.0067 0.0000 20 -0.0406 -0.0230 0.0000 0.0746 -0.0306 0.0000 0.0118 -0.0585 0.0000 -0.0464 0.0711 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0182 -0.0103 0.0000 0.0410 -0.0191 0.0000 0.0049 -0.0437 0.0000 -0.0209 0.0456 0.0000 23 0.0384 0.0230 0.0000 -0.0964 0.0150 0.0000 -0.0065 0.0752 0.0000 0.0439 -0.1043 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0090 -0.0055 0.0000 0.0349 -0.0271 0.0000 0.0045 -0.0299 0.0000 -0.0111 0.0428 0.0000 26 -0.0033 -0.0020 0.0000 0.1001 -0.3292 0.0000 -0.0058 0.0004 0.0000 -0.0106 0.0130 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 -0.0002 0.0000 0.0013 0.0036 0.0000 -0.0004 0.0006 0.0000 0.0000 0.0017 0.0000 29 0.0046 0.0024 0.0000 -0.0020 -0.0086 0.0000 -0.0015 0.0082 0.0000 0.0049 -0.0042 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0001 0.0000 0.0000 -0.0022 0.0051 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0019 0.0000 32 0.0110 0.0063 0.0000 -0.0145 -0.0187 0.0000 -0.0021 0.0169 0.0000 0.0120 -0.0186 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0166 -0.0095 0.0000 0.0404 -0.0151 0.0000 0.0038 -0.0415 0.0000 -0.0190 0.0458 0.0000 35 -0.0151 -0.0087 0.0000 0.0340 -0.0133 0.0000 0.0038 -0.0322 0.0000 -0.0174 0.0367 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.9841 -0.0090 0.0000 0.0359 -0.0171 0.0000 0.0043 -0.0385 0.0000 -0.0183 0.0400 0.0000 38 -0.0090 0.9949 0.0000 0.0213 -0.0087 0.0000 0.0022 -0.0218 0.0000 -0.0103 0.0239 0.0000 39 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0359 0.0213 0.0000 0.9131 0.0070 0.0000 -0.0064 0.0750 0.0000 0.0408 -0.0979 0.0000 41 -0.0171 -0.0087 0.0000 0.0070 1.0250 0.0000 0.0068 -0.0316 0.0000 -0.0183 0.0156 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0043 0.0022 0.0000 -0.0064 0.0068 0.0000 0.9983 0.0107 0.0000 0.0049 -0.0070 0.0000 44 -0.0385 -0.0218 0.0000 0.0750 -0.0316 0.0000 0.0107 0.9371 0.0000 -0.0441 0.0739 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46 -0.0183 -0.0103 0.0000 0.0408 -0.0183 0.0000 0.0049 -0.0441 0.0000 0.9791 0.0457 0.0000 47 0.0400 0.0239 0.0000 -0.0979 0.0156 0.0000 -0.0070 0.0739 0.0000 0.0457 0.8959 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 49 -0.0168 -0.0097 0.0000 0.0406 -0.0153 0.0000 0.0039 -0.0410 0.0000 -0.0193 0.0457 0.0000 50 -0.0154 -0.0088 0.0000 0.0351 -0.0127 0.0000 0.0037 -0.0340 0.0000 -0.0176 0.0386 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0159 -0.0090 0.0000 0.0358 -0.0172 0.0000 0.0043 -0.0384 0.0000 -0.0182 0.0399 0.0000 53 -0.0084 -0.0048 0.0000 0.0208 -0.0102 0.0000 0.0020 -0.0211 0.0000 -0.0096 0.0231 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0643 3.0648 24.7488 49 50 51 52 53 54 1 -0.0176 -0.0165 0.0000 -0.0186 -0.0075 0.0000 2 -0.0157 -0.0129 0.0000 -0.0189 -0.0109 0.0000 3 -0.0097 -0.0105 0.0000 -0.0159 -0.0028 0.0000 4 0.0398 0.0350 0.0000 0.0347 0.0198 0.0000 5 -0.0052 -0.0056 0.0000 -0.0017 -0.0022 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0061 0.0031 0.0000 0.0058 0.0069 0.0000 8 -0.0159 -0.0171 0.0000 -0.0189 0.0019 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0004 0.0004 0.0000 0.0005 0.0002 0.0000 11 0.0086 0.0073 0.0000 0.0075 0.0044 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0048 -0.0034 0.0000 -0.0060 -0.0055 0.0000 14 -0.0226 -0.0165 0.0000 -0.0302 -0.0176 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0004 0.0002 0.0000 0.0009 0.0004 0.0000 17 0.0015 0.0017 0.0000 0.0001 -0.0001 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0037 0.0035 0.0000 0.0041 0.0019 0.0000 20 -0.0431 -0.0349 0.0000 -0.0404 -0.0224 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0193 -0.0176 0.0000 -0.0182 -0.0096 0.0000 23 0.0440 0.0376 0.0000 0.0383 0.0222 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0109 -0.0107 0.0000 -0.0088 -0.0037 0.0000 26 -0.0063 -0.0095 0.0000 -0.0028 0.0085 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 -0.0004 -0.0002 0.0000 0.0000 -0.0003 0.0000 29 0.0042 0.0034 0.0000 0.0046 0.0029 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0002 0.0000 -0.0001 -0.0003 0.0000 32 0.0116 0.0092 0.0000 0.0111 0.0072 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0180 -0.0165 0.0000 -0.0166 -0.0089 0.0000 35 -0.0164 -0.0144 0.0000 -0.0151 -0.0082 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0168 -0.0154 0.0000 -0.0159 -0.0084 0.0000 38 -0.0097 -0.0088 0.0000 -0.0090 -0.0048 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0406 0.0351 0.0000 0.0358 0.0208 0.0000 41 -0.0153 -0.0127 0.0000 -0.0172 -0.0102 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0039 0.0037 0.0000 0.0043 0.0020 0.0000 44 -0.0410 -0.0340 0.0000 -0.0384 -0.0211 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0193 -0.0176 0.0000 -0.0182 -0.0096 0.0000 47 0.0457 0.0386 0.0000 0.0399 0.0231 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9817 -0.0166 0.0000 -0.0168 -0.0090 0.0000 50 -0.0166 0.9852 0.0000 -0.0153 -0.0083 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0168 -0.0153 0.0000 0.9841 -0.0083 0.0000 53 -0.0090 -0.0083 0.0000 -0.0083 0.9956 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ -0.117591 -0.078824 0.055974 0.354906 -0.089909 0.000000 0.029956 -0.009540 0.000000 0.004147 0.073447 0.000000 -0.032638 -0.013710 0.000000 -0.003078 0.028363 0.000000 0.031945 -0.300283 0.000000 -0.172581 0.369802 0.000000 -0.127448 -0.055091 0.000000 -0.003185 0.027176 0.000000 0.004212 0.080681 0.000000 -0.166625 -0.138521 0.000000 -0.151214 -0.087964 0.000000 0.348781 -0.101219 0.000000 0.033458 -0.302465 0.000000 -0.173112 0.373575 0.000000 -0.166885 -0.144031 0.000000 -0.150939 -0.084131 0.000000 ******************************************************************************************************** control parameters for line search no. 5 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.3028009E-02 0.1945775E-02 -0.3001413E-01 0.4331810E-02 -0.6196351E-02 -0.9657507E-20 0.2557517E-02 -0.2687557E-01 0.6451099E-17 -0.2505973E-03 0.1348289E-02 -0.6164250E-19 0.3966313E-02 -0.1504614E-01 -0.1615305E-17 -0.6997368E-03 0.1596557E-02 0.4385079E-19 -0.2110349E-02 -0.3552713E-02 -0.3312276E-18 0.2625898E-02 0.7219400E-02 -0.2401247E-18 0.5276519E-02 -0.1558057E-01 0.3306642E-17 -0.1115209E-02 -0.9027257E-03 0.4088462E-18 -0.3013009E-03 0.2048557E-02 0.4731272E-18 0.1587565E-02 0.4602289E-03 -0.1939216E-18 0.2398804E-02 0.9200531E-03 0.2581511E-18 0.4446434E-02 0.5588238E-02 -0.2644524E-17 -0.2006327E-02 -0.2183401E-02 0.1053605E-17 0.2703718E-02 0.8312129E-02 0.2325529E-17 0.1398513E-02 0.5912947E-03 -0.1307317E-19 0.2386941E-02 0.1038784E-02 0.1503991E-17 step in x-space -0.1374875E-02 -0.3525292E-02 0.1860144E-02 -0.1145622E-01 0.8325540E-02 0.1755509E-18 -0.5782356E-02 -0.3485421E-03 -0.9607264E-17 0.1927650E-03 -0.3016975E-02 0.1155848E-18 -0.1330844E-02 0.1056170E-02 0.5683183E-18 0.8701617E-03 -0.2443248E-02 -0.1531747E-18 0.1643835E-02 0.8959998E-02 0.5515952E-18 0.5933619E-03 -0.1459788E-01 0.6974780E-18 -0.6253592E-03 0.3358789E-02 -0.4454802E-17 0.1243939E-02 0.4309971E-03 -0.2808428E-18 0.2117134E-03 -0.3639238E-02 -0.5251002E-18 0.1608160E-02 0.2190187E-02 -0.3246940E-20 0.4179657E-03 0.7579913E-03 -0.4295122E-18 -0.1161489E-01 -0.3445348E-02 0.2198294E-17 0.1560897E-02 0.7550252E-02 -0.1985122E-17 0.5349211E-03 -0.1565662E-01 -0.2083213E-17 0.1812843E-02 0.2155001E-02 -0.4316196E-18 0.4253950E-03 0.5571832E-03 -0.9671182E-18 current position in x-space 0.2693055E+01 0.2691683E+01 0.1066618E+01 0.2842997E+01 0.3054743E+01 0.3141593E+01 0.2659950E+01 0.2118035E+01 -0.6564244E-17 0.2075280E+01 0.2083242E+01 -0.3141593E+01 0.2654020E+01 0.2103142E+01 -0.5092553E-17 0.2072279E+01 0.2099942E+01 0.3141593E+01 0.2538482E+01 0.2183661E+01 -0.3141593E+01 0.2084904E+01 0.2032146E+01 0.1247509E-16 0.2689972E+01 0.2105992E+01 -0.1228912E-17 0.2071530E+01 0.2080672E+01 -0.3141593E+01 0.2075420E+01 0.2082501E+01 -0.3141593E+01 0.2074838E+01 0.2140810E+01 -0.1746563E-17 0.2077593E+01 0.2121337E+01 0.3141593E+01 0.2843406E+01 0.2158394E+01 -0.3141593E+01 0.2538516E+01 0.2186889E+01 -0.7497467E-17 0.2085239E+01 0.2034115E+01 0.3141593E+01 0.2074455E+01 0.2142069E+01 -0.8153633E-17 0.2077512E+01 0.2120831E+01 0.3141593E+01 information on convergence ========================== maximum step 0.01565662 convergence? 0.00300000 no average step 0.00060348 convergence? 0.00200000 yes maximum gradient 0.03001413 convergence? 0.00075000 no average gradient 0.00091746 convergence? 0.00050000 no estimated energy lowering -0.6075598616E-03 linear search 5 function call 0 7 step 0.0000000E+00 function -0.3823076E+03 approximate derivative -0.6075599E-03 ======================================================================================================== *************** commence new calculation - point 8 at 331.72 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.424376 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.422512 ( 5) 3 61.219 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.498387 ( 6) 3 175.501 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.404525 ( 7) 4 121.334 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098293 ( 8) 4 119.188 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.403743 ( 9) 4 120.562 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097063 ( 10) 4 120.178 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344177 ( 11) 4 125.628 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.103598 ( 12) 4 115.597 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.423141 ( 13) 5 120.857 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.096865 ( 14) 5 119.238 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098377 ( 15) 14 119.110 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.098808 ( 16) 7 122.785 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.099636 ( 17) 7 121.587 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.498519 ( 18) 8 123.469 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344151 ( 19) 14 125.732 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.103744 ( 20) 14 115.649 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.098714 ( 21) 19 122.855 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.099597 ( 22) 19 121.547 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4243758 hessian 1.481840 b6 1.4225117 hessian 1.124609 b7 1.4983871 hessian 0.907197 b8 1.4045253 hessian 1.197191 b9 1.0982931 hessian 0.999985 b10 1.4037427 hessian 1.135278 b11 1.0970634 hessian 0.999706 b12 1.3441766 hessian 0.998300 b13 1.1035980 hessian 0.979148 b14 1.4231412 hessian 1.095265 b15 1.0968650 hessian 0.999824 b16 1.0983770 hessian 1.000647 b17 1.0988078 hessian 0.982322 b18 1.0996363 hessian 0.984084 b19 1.4985193 hessian 0.913121 b20 1.3441509 hessian 0.998315 b21 1.1037440 hessian 0.979087 b22 1.0987139 hessian 0.981690 b23 1.0995972 hessian 0.984115 a6 61.2192726 hessian 10.194894 a7 175.5009283 hessian 0.982101 a8 121.3344724 hessian 10.520506 a9 119.1880990 hessian 0.996314 a10 120.5616901 hessian 3.700527 a11 120.1778165 hessian 1.001956 a12 125.6279433 hessian 0.949057 a13 115.5969798 hessian 0.896228 a14 120.8568750 hessian 4.227229 a15 119.2384341 hessian 1.003210 a16 119.1099785 hessian 1.010474 a17 122.7848478 hessian 0.986115 a18 121.5871136 hessian 0.994882 a19 123.4694774 hessian 1.024991 a20 125.7320987 hessian 0.937090 a21 115.6491619 hessian 0.895910 a22 122.8550094 hessian 0.985237 a23 121.5465619 hessian 0.995638 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the z axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 11 cycles at 358.96 seconds -------------- number of quadrature points 110038 integrated electron count 69.9999770939 relative error -0.33E-06 XC energy -46.7781496125 electronic energy -828.0254692696 nuclear energy 445.7174625440 total energy -382.3080067256 convergence on density 0.0000000646 linear search 5 function call 1 8 step 0.1000000E+01 function -0.3823080E+03 approximate derivative -0.2263505E-03 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0016502 0.0013455 0.0029167 -0.0018518 -0.0017194 -0.0003263 -0.0017741 -0.0004741 e/y -0.0028428 0.0034915 -0.0018292 0.0007370 0.0008146 -0.0001933 -0.0000497 -0.0002911 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0045332 0.0013846 -0.0024003 0.0006440 0.0005727 0.0009572 0.0025157 0.0018201 e/y 0.0003036 0.0028971 0.0011203 -0.0001094 0.0002845 -0.0021066 0.0009204 -0.0006807 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0045151 -0.0016886 -0.0010608 -0.0024924 e/y -0.0005014 -0.0030266 0.0019647 -0.0009028 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 -0.000001 ( 1) x 2 -0.000001 ( 2) 1 -0.000346 ( 23) 1 c 3 0.000001 ( 3) 2 -0.000345 ( 24) 1 0.000000 ( 44) 0 2 c 4 0.002148 ( 4) 3 0.002400 ( 25) 2 0.000000 ( 45) 0 3 c 4 0.001470 ( 5) 3 0.000225 ( 26) 2 0.000000 ( 46) 0 4 c 4 0.000176 ( 6) 3 -0.001830 ( 27) 2 0.000000 ( 47) 0 5 c 5 0.003102 ( 7) 4 0.001392 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000192 ( 8) 4 0.000679 ( 29) 6 0.000000 ( 49) 0 7 c 6 0.000552 ( 9) 4 -0.002731 ( 30) 5 0.000000 ( 50) 0 8 h 6 -0.000255 ( 10) 4 0.001025 ( 31) 5 0.000000 ( 51) 0 9 c 7 -0.000650 ( 11) 4 -0.003499 ( 32) 5 0.000000 ( 52) 0 10 h 7 0.002717 ( 12) 4 0.003568 ( 33) 5 0.000000 ( 53) 0 11 c 8 0.002445 ( 13) 5 0.001424 ( 34) 4 0.000000 ( 54) 0 12 h 8 -0.000608 ( 14) 5 -0.000494 ( 35) 4 0.000000 ( 55) 0 13 h 10 -0.000281 ( 15) 14 0.001192 ( 36) 8 0.000000 ( 56) 0 14 h 12 0.002247 ( 16) 7 0.001144 ( 37) 4 0.000000 ( 57) 0 15 h 12 0.002572 ( 17) 7 0.001552 ( 38) 4 0.000000 ( 58) 0 16 c 14 0.000759 ( 18) 8 0.002535 ( 39) 5 0.000000 ( 59) 0 17 c 19 -0.000683 ( 19) 14 -0.002418 ( 40) 8 0.000000 ( 60) 0 18 h 19 0.002809 ( 20) 14 0.004233 ( 41) 8 0.000000 ( 61) 0 19 h 20 0.002130 ( 21) 19 0.001390 ( 42) 14 0.000000 ( 62) 0 20 h 20 0.002540 ( 22) 19 0.001574 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823080E+03 x= 0.1000000E+01 gradx= -0.2212894E-03 esth= 0.3812094E-03 ========================= ===================== force constant matrix ===================== 0.2433 0.5820 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.5361 0.1524 2.3735 -0.0149 0.0726 0.0000 0.2401 2.3976 0.0000 -0.0005 0.0172 0.0000 2 0.1524 1.1190 0.9076 -0.0028 0.0575 0.0000 -0.0355 0.6530 0.0000 0.0017 0.0007 0.0000 3 2.3735 0.9076 11.0794 -0.1546 0.2302 0.0000 0.9547 9.8952 0.0000 -0.0099 0.0690 0.0000 4 -0.0149 -0.0028 -0.1546 0.9210 0.0256 0.0000 -0.0340 -0.1280 0.0000 0.0004 -0.0225 0.0000 5 0.0726 0.0575 0.2302 0.0256 0.9683 0.0000 0.0455 0.2010 0.0000 -0.0024 0.0146 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2401 -0.0355 0.9547 -0.0340 0.0455 0.0000 1.1872 1.2182 0.0000 0.0004 0.0002 0.0000 8 2.3976 0.6530 9.8952 -0.1280 0.2010 0.0000 1.2182 11.4003 0.0000 -0.0095 0.0758 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 -0.0005 0.0017 -0.0099 0.0004 -0.0024 0.0000 0.0004 -0.0095 0.0000 0.9999 0.0003 0.0000 11 0.0172 0.0007 0.0690 -0.0225 0.0146 0.0000 0.0002 0.0758 0.0000 0.0003 0.9945 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.2251 -0.0054 -0.7757 0.0116 0.0052 0.0000 -0.1865 -1.0107 0.0000 0.0019 -0.0095 0.0000 14 1.0692 0.6023 4.8383 -0.0482 0.1187 0.0000 0.2398 4.2414 0.0000 -0.0035 0.0319 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0054 0.0025 0.0033 0.0020 -0.0050 0.0000 0.0078 0.0112 0.0000 -0.0003 0.0014 0.0000 17 -0.0017 0.0110 0.0599 -0.0157 0.0207 0.0000 -0.0317 -0.0004 0.0000 0.0008 -0.0054 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0154 0.0127 0.0155 -0.0060 -0.0094 0.0000 0.0109 0.0222 0.0000 -0.0008 0.0010 0.0000 20 -0.0666 -0.0237 -0.2368 0.1035 -0.0573 0.0000 0.0106 -0.2146 0.0000 0.0001 0.0218 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0071 -0.0295 0.1189 0.0200 0.0257 0.0000 -0.0050 0.1000 0.0000 0.0016 0.0026 0.0000 23 0.0075 -0.0154 0.0241 -0.1120 0.0678 0.0000 -0.0424 0.0322 0.0000 0.0015 -0.0305 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1879 -0.1475 -0.7597 0.0269 -0.0035 0.0000 -0.0235 -0.6112 0.0000 0.0020 -0.0033 0.0000 26 1.2868 0.1733 5.0216 -0.0530 0.0676 0.0000 0.8486 5.7893 0.0000 -0.0064 0.0488 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0028 0.0083 -0.0081 0.0045 -0.0083 0.0000 0.0031 -0.0117 0.0000 -0.0004 0.0020 0.0000 29 0.0167 -0.0082 0.0053 -0.0025 -0.0091 0.0000 0.0303 0.0653 0.0000 -0.0006 0.0012 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0029 0.0080 -0.0101 0.0008 -0.0020 0.0000 -0.0078 -0.0286 0.0000 -0.0001 0.0001 0.0000 32 0.0196 -0.0329 0.0341 -0.0257 0.0139 0.0000 0.0332 0.1299 0.0000 0.0002 -0.0059 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.0008 -0.0204 0.1281 0.0210 0.0192 0.0000 0.0005 0.1079 0.0000 0.0012 0.0040 0.0000 35 -0.0073 -0.0177 0.0527 0.0233 0.0063 0.0000 0.0024 0.0459 0.0000 0.0007 0.0048 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0043 -0.0265 0.1170 0.0157 0.0248 0.0000 -0.0043 0.1000 0.0000 0.0015 0.0019 0.0000 38 0.0035 -0.0129 0.0891 0.0074 0.0142 0.0000 0.0006 0.0788 0.0000 0.0007 0.0014 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0171 -0.0049 -0.0255 -0.0833 0.0318 0.0000 -0.0104 0.0276 0.0000 0.0004 -0.0219 0.0000 41 -0.1124 -0.0076 -0.2193 0.0091 0.0379 0.0000 -0.1253 -0.4068 0.0000 0.0029 -0.0077 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0101 0.0099 -0.0095 -0.0056 -0.0102 0.0000 0.0096 0.0004 0.0000 -0.0008 0.0009 0.0000 44 -0.0468 -0.0211 -0.1242 0.0954 -0.0423 0.0000 0.0127 -0.1133 0.0000 0.0004 0.0201 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0076 -0.0290 0.1216 0.0193 0.0269 0.0000 -0.0069 0.0986 0.0000 0.0017 0.0023 0.0000 47 0.0029 -0.0210 0.0212 -0.1172 0.0759 0.0000 -0.0479 0.0257 0.0000 0.0018 -0.0325 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0009 -0.0211 0.1167 0.0219 0.0173 0.0000 0.0012 0.0995 0.0000 0.0011 0.0043 0.0000 50 -0.0028 -0.0158 0.0812 0.0222 0.0094 0.0000 0.0017 0.0675 0.0000 0.0008 0.0046 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0047 -0.0267 0.1140 0.0160 0.0244 0.0000 -0.0041 0.0979 0.0000 0.0015 0.0019 0.0000 53 0.0049 -0.0148 0.0904 0.0066 0.0145 0.0000 0.0033 0.0870 0.0000 0.0007 0.0012 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 13 14 15 16 17 18 19 20 21 22 23 24 1 -0.2251 1.0692 0.0000 0.0054 -0.0017 0.0000 0.0154 -0.0666 0.0000 -0.0071 0.0075 0.0000 2 -0.0054 0.6023 0.0000 0.0025 0.0110 0.0000 0.0127 -0.0237 0.0000 -0.0295 -0.0154 0.0000 3 -0.7757 4.8383 0.0000 0.0033 0.0599 0.0000 0.0155 -0.2368 0.0000 0.1189 0.0241 0.0000 4 0.0116 -0.0482 0.0000 0.0020 -0.0157 0.0000 -0.0060 0.1035 0.0000 0.0200 -0.1120 0.0000 5 0.0052 0.1187 0.0000 -0.0050 0.0207 0.0000 -0.0094 -0.0573 0.0000 0.0257 0.0678 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.1865 0.2398 0.0000 0.0078 -0.0317 0.0000 0.0109 0.0106 0.0000 -0.0050 -0.0424 0.0000 8 -1.0107 4.2414 0.0000 0.0112 -0.0004 0.0000 0.0222 -0.2146 0.0000 0.1000 0.0322 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0019 -0.0035 0.0000 -0.0003 0.0008 0.0000 -0.0008 0.0001 0.0000 0.0016 0.0015 0.0000 11 -0.0095 0.0319 0.0000 0.0014 -0.0054 0.0000 0.0010 0.0218 0.0000 0.0026 -0.0305 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 1.1396 -0.1939 0.0000 -0.0008 0.0098 0.0000 0.0029 0.0127 0.0000 -0.0243 -0.0119 0.0000 14 -0.1939 3.7205 0.0000 -0.0045 0.0709 0.0000 0.0062 -0.1287 0.0000 0.0351 0.0264 0.0000 15 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0008 -0.0045 0.0000 0.9994 0.0016 0.0000 -0.0015 -0.0044 0.0000 0.0041 0.0067 0.0000 17 0.0098 0.0709 0.0000 0.0016 0.9986 0.0000 0.0046 0.0132 0.0000 -0.0067 -0.0259 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0029 0.0062 0.0000 -0.0015 0.0046 0.0000 0.9965 -0.0009 0.0000 0.0141 0.0051 0.0000 20 0.0127 -0.1287 0.0000 -0.0044 0.0132 0.0000 -0.0009 0.9283 0.0000 -0.0306 0.1152 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 22 -0.0243 0.0351 0.0000 0.0041 -0.0067 0.0000 0.0141 -0.0306 0.0000 0.9678 0.0118 0.0000 23 -0.0119 0.0264 0.0000 0.0067 -0.0259 0.0000 0.0051 0.1152 0.0000 0.0118 0.8450 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25 -0.0053 -0.4906 0.0000 0.0046 -0.0233 0.0000 0.0097 0.0042 0.0000 -0.0340 0.0030 0.0000 26 -0.6885 1.7601 0.0000 0.0091 -0.0341 0.0000 0.0104 -0.1193 0.0000 0.0662 0.0471 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0056 0.0012 0.0000 -0.0012 0.0037 0.0000 -0.0024 -0.0055 0.0000 0.0049 0.0103 0.0000 29 -0.0165 -0.0369 0.0000 -0.0005 -0.0019 0.0000 -0.0032 0.0030 0.0000 0.0091 0.0026 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0087 0.0111 0.0000 -0.0006 0.0024 0.0000 -0.0009 -0.0003 0.0000 0.0012 0.0017 0.0000 32 -0.0387 -0.0528 0.0000 0.0027 -0.0141 0.0000 0.0015 0.0273 0.0000 0.0033 -0.0355 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0208 0.0422 0.0000 0.0031 -0.0035 0.0000 0.0116 -0.0346 0.0000 -0.0257 0.0189 0.0000 35 -0.0132 0.0077 0.0000 0.0016 -0.0010 0.0000 0.0078 -0.0297 0.0000 -0.0191 0.0240 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0230 0.0356 0.0000 0.0038 -0.0064 0.0000 0.0131 -0.0265 0.0000 -0.0285 0.0083 0.0000 38 -0.0146 0.0292 0.0000 0.0021 -0.0028 0.0000 0.0077 -0.0175 0.0000 -0.0141 0.0061 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 -0.0104 -0.0130 0.0000 0.0029 -0.0186 0.0000 -0.0046 0.1001 0.0000 0.0209 -0.1144 0.0000 41 0.0606 0.0163 0.0000 0.0037 -0.0013 0.0000 0.0147 0.0017 0.0000 -0.0440 -0.0225 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0040 -0.0072 0.0000 -0.0016 0.0042 0.0000 -0.0037 0.0003 0.0000 0.0138 0.0048 0.0000 44 0.0025 -0.0754 0.0000 -0.0028 0.0099 0.0000 0.0018 -0.0713 0.0000 -0.0344 0.1033 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0235 0.0386 0.0000 0.0042 -0.0067 0.0000 0.0145 -0.0306 0.0000 -0.0326 0.0108 0.0000 47 -0.0134 0.0238 0.0000 0.0078 -0.0288 0.0000 0.0068 0.1191 0.0000 0.0087 -0.1645 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0204 0.0353 0.0000 0.0029 -0.0032 0.0000 0.0114 -0.0348 0.0000 -0.0252 0.0205 0.0000 50 -0.0143 0.0236 0.0000 0.0018 -0.0010 0.0000 0.0086 -0.0313 0.0000 -0.0199 0.0230 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0230 0.0338 0.0000 0.0038 -0.0064 0.0000 0.0129 -0.0264 0.0000 -0.0285 0.0085 0.0000 53 -0.0171 0.0252 0.0000 0.0022 -0.0036 0.0000 0.0076 -0.0162 0.0000 -0.0139 0.0048 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 25 26 27 28 29 30 31 32 33 34 35 36 1 -0.1879 1.2868 0.0000 0.0028 0.0167 0.0000 -0.0029 0.0196 0.0000 0.0008 -0.0073 0.0000 2 -0.1475 0.1733 0.0000 0.0083 -0.0082 0.0000 0.0080 -0.0329 0.0000 -0.0204 -0.0177 0.0000 3 -0.7597 5.0216 0.0000 -0.0081 0.0053 0.0000 -0.0101 0.0341 0.0000 0.1281 0.0527 0.0000 4 0.0269 -0.0530 0.0000 0.0045 -0.0025 0.0000 0.0008 -0.0257 0.0000 0.0210 0.0233 0.0000 5 -0.0035 0.0676 0.0000 -0.0083 -0.0091 0.0000 -0.0020 0.0139 0.0000 0.0192 0.0063 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0235 0.8486 0.0000 0.0031 0.0303 0.0000 -0.0078 0.0332 0.0000 0.0005 0.0024 0.0000 8 -0.6112 5.7893 0.0000 -0.0117 0.0653 0.0000 -0.0286 0.1299 0.0000 0.1079 0.0459 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0020 -0.0064 0.0000 -0.0004 -0.0006 0.0000 -0.0001 0.0002 0.0000 0.0012 0.0007 0.0000 11 -0.0033 0.0488 0.0000 0.0020 0.0012 0.0000 0.0001 -0.0059 0.0000 0.0040 0.0048 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0053 -0.6885 0.0000 0.0056 -0.0165 0.0000 0.0087 -0.0387 0.0000 -0.0208 -0.0132 0.0000 14 -0.4906 1.7601 0.0000 0.0012 -0.0369 0.0000 0.0111 -0.0528 0.0000 0.0422 0.0077 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0046 0.0091 0.0000 -0.0012 -0.0005 0.0000 -0.0006 0.0027 0.0000 0.0031 0.0016 0.0000 17 -0.0233 -0.0341 0.0000 0.0037 -0.0019 0.0000 0.0024 -0.0141 0.0000 -0.0035 -0.0010 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0097 0.0104 0.0000 -0.0024 -0.0032 0.0000 -0.0009 0.0015 0.0000 0.0116 0.0078 0.0000 20 0.0042 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-0.0107 -0.0080 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 37 38 39 40 41 42 43 44 45 46 47 48 1 -0.0043 0.0035 0.0000 0.0171 -0.1124 0.0000 0.0101 -0.0468 0.0000 -0.0076 0.0029 0.0000 2 -0.0265 -0.0129 0.0000 -0.0049 -0.0076 0.0000 0.0099 -0.0211 0.0000 -0.0290 -0.0210 0.0000 3 0.1170 0.0891 0.0000 -0.0255 -0.2193 0.0000 -0.0095 -0.1242 0.0000 0.1216 0.0212 0.0000 4 0.0157 0.0074 0.0000 -0.0833 0.0091 0.0000 -0.0056 0.0954 0.0000 0.0193 -0.1172 0.0000 5 0.0248 0.0142 0.0000 0.0318 0.0379 0.0000 -0.0102 -0.0423 0.0000 0.0269 0.0759 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0043 0.0006 0.0000 -0.0104 -0.1253 0.0000 0.0096 0.0127 0.0000 -0.0069 -0.0479 0.0000 8 0.1000 0.0788 0.0000 0.0276 -0.4068 0.0000 0.0004 -0.1133 0.0000 0.0986 0.0257 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0015 0.0007 0.0000 0.0004 0.0029 0.0000 -0.0008 0.0004 0.0000 0.0017 0.0018 0.0000 11 0.0019 0.0014 0.0000 -0.0219 -0.0077 0.0000 0.0009 0.0201 0.0000 0.0023 -0.0325 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0230 -0.0146 0.0000 -0.0104 0.0606 0.0000 0.0040 0.0025 0.0000 -0.0235 -0.0134 0.0000 14 0.0356 0.0292 0.0000 -0.0130 0.0163 0.0000 -0.0072 -0.0754 0.0000 0.0386 0.0238 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0038 0.0021 0.0000 0.0029 0.0037 0.0000 -0.0016 -0.0028 0.0000 0.0042 0.0078 0.0000 17 -0.0064 -0.0028 0.0000 -0.0186 -0.0013 0.0000 0.0042 0.0099 0.0000 -0.0067 -0.0288 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0131 0.0077 0.0000 -0.0046 0.0147 0.0000 -0.0037 0.0018 0.0000 0.0145 0.0068 0.0000 20 -0.0265 -0.0175 0.0000 0.1001 0.0017 0.0000 0.0003 -0.0713 0.0000 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32 0.0025 0.0018 0.0000 -0.0213 -0.0308 0.0000 0.0017 0.0247 0.0000 0.0026 -0.0376 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0226 -0.0108 0.0000 0.0225 -0.0349 0.0000 0.0113 -0.0362 0.0000 -0.0259 0.0171 0.0000 35 -0.0167 -0.0082 0.0000 0.0241 -0.0229 0.0000 0.0077 -0.0309 0.0000 -0.0192 0.0232 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.9747 -0.0123 0.0000 0.0167 -0.0405 0.0000 0.0128 -0.0300 0.0000 -0.0289 0.0053 0.0000 38 -0.0123 0.9945 0.0000 0.0085 -0.0222 0.0000 0.0074 -0.0189 0.0000 -0.0142 0.0046 0.0000 39 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0167 0.0085 0.0000 0.9158 -0.0047 0.0000 -0.0044 0.0932 0.0000 0.0200 -0.1198 0.0000 41 -0.0405 -0.0222 0.0000 -0.0047 0.9977 0.0000 0.0147 -0.0097 0.0000 -0.0441 -0.0286 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0128 0.0074 0.0000 -0.0044 0.0147 0.0000 0.9962 0.0027 0.0000 0.0142 0.0065 0.0000 44 -0.0300 -0.0189 0.0000 0.0932 -0.0097 0.0000 0.0027 0.9294 0.0000 -0.0344 0.1062 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46 -0.0289 -0.0142 0.0000 0.0200 -0.0441 0.0000 0.0142 -0.0344 0.0000 0.9671 0.0076 0.0000 47 0.0053 0.0046 0.0000 -0.1198 -0.0286 0.0000 0.0065 0.1062 0.0000 0.0076 0.8253 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 49 -0.0220 -0.0106 0.0000 0.0234 -0.0340 0.0000 0.0111 -0.0364 0.0000 -0.0253 0.0188 0.0000 50 -0.0173 -0.0084 0.0000 0.0232 -0.0244 0.0000 0.0084 -0.0324 0.0000 -0.0200 0.0220 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0253 -0.0123 0.0000 0.0169 -0.0404 0.0000 0.0127 -0.0299 0.0000 -0.0288 0.0056 0.0000 53 -0.0122 -0.0055 0.0000 0.0081 -0.0240 0.0000 0.0073 -0.0177 0.0000 -0.0141 0.0033 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0075 1.0802 3.0522 26.9918 49 50 51 52 53 54 1 -0.0009 -0.0028 0.0000 -0.0047 0.0049 0.0000 2 -0.0211 -0.0158 0.0000 -0.0267 -0.0148 0.0000 3 0.1167 0.0812 0.0000 0.1140 0.0904 0.0000 4 0.0219 0.0222 0.0000 0.0160 0.0066 0.0000 5 0.0173 0.0094 0.0000 0.0244 0.0145 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0012 0.0017 0.0000 -0.0041 0.0033 0.0000 8 0.0995 0.0675 0.0000 0.0979 0.0870 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0011 0.0008 0.0000 0.0015 0.0007 0.0000 11 0.0043 0.0046 0.0000 0.0019 0.0012 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0204 -0.0143 0.0000 -0.0230 -0.0171 0.0000 14 0.0353 0.0236 0.0000 0.0338 0.0252 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0029 0.0018 0.0000 0.0038 0.0022 0.0000 17 -0.0032 -0.0010 0.0000 -0.0064 -0.0036 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0114 0.0086 0.0000 0.0129 0.0076 0.0000 20 -0.0348 -0.0313 0.0000 -0.0264 -0.0162 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0252 -0.0199 0.0000 -0.0285 -0.0139 0.0000 23 0.0205 0.0230 0.0000 0.0085 0.0048 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0284 -0.0217 0.0000 -0.0307 -0.0167 0.0000 26 0.0618 0.0408 0.0000 0.0652 0.0587 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0031 0.0019 0.0000 0.0045 0.0024 0.0000 29 0.0070 0.0051 0.0000 0.0083 0.0050 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0007 0.0005 0.0000 0.0011 0.0003 0.0000 32 0.0053 0.0055 0.0000 0.0027 0.0025 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0204 -0.0167 0.0000 -0.0226 -0.0107 0.0000 35 -0.0161 -0.0134 0.0000 -0.0167 -0.0080 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0220 -0.0173 0.0000 -0.0253 -0.0122 0.0000 38 -0.0106 -0.0084 0.0000 -0.0123 -0.0055 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0234 0.0232 0.0000 0.0169 0.0081 0.0000 41 -0.0340 -0.0244 0.0000 -0.0404 -0.0240 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0111 0.0084 0.0000 0.0127 0.0073 0.0000 44 -0.0364 -0.0324 0.0000 -0.0299 -0.0177 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0253 -0.0200 0.0000 -0.0288 -0.0141 0.0000 47 0.0188 0.0220 0.0000 0.0056 0.0033 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9799 -0.0165 0.0000 -0.0220 -0.0104 0.0000 50 -0.0165 0.9863 0.0000 -0.0174 -0.0082 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0220 -0.0174 0.0000 0.9748 -0.0122 0.0000 53 -0.0104 -0.0082 0.0000 -0.0122 0.9946 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ -0.045636 -0.004959 0.046045 0.338846 -0.154196 0.000000 0.101202 0.001892 0.000000 -0.001657 0.086779 0.000000 0.001352 -0.043625 0.000000 -0.013055 0.061561 0.000000 0.006880 -0.351560 0.000000 -0.081614 0.440681 0.000000 -0.054789 -0.062764 0.000000 -0.020992 0.005819 0.000000 -0.002496 0.100640 0.000000 -0.092067 -0.094257 0.000000 -0.066514 -0.038724 0.000000 0.344393 -0.000396 0.000000 0.007485 -0.327478 0.000000 -0.079547 0.460941 0.000000 -0.095258 -0.093266 0.000000 -0.067101 -0.035000 0.000000 ******************************************************************************************************** control parameters for line search no. 6 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space 0.2148103E-02 0.1470193E-02 0.2250494E-03 0.1762201E-03 -0.1830136E-02 0.1084824E-18 0.3102035E-02 0.1391889E-02 0.4347559E-17 -0.1918672E-03 0.6788535E-03 -0.6756384E-19 0.5523301E-03 -0.2731352E-02 -0.7978401E-18 -0.2547012E-03 0.1025424E-02 0.9848174E-19 -0.6499129E-03 -0.3499293E-02 -0.1672499E-18 0.2717279E-02 0.3567913E-02 0.8075686E-19 0.2445010E-02 0.1424148E-02 0.2382932E-17 -0.6081766E-03 -0.4941364E-03 0.3760181E-18 -0.2809159E-03 0.1192497E-02 0.4261235E-18 0.2247276E-02 0.1144126E-02 0.2132569E-18 0.2572480E-02 0.1552318E-02 -0.1102145E-18 0.7592020E-03 0.2534850E-02 -0.6953349E-18 -0.6828293E-03 -0.2417563E-02 0.1367105E-18 0.2809488E-02 0.4232884E-02 0.1624955E-17 0.2130132E-02 0.1389940E-02 -0.5685315E-18 0.2540330E-02 0.1574244E-02 0.2011373E-17 step in x-space -0.3004283E-02 -0.3811288E-02 0.8759372E-04 -0.5287472E-02 0.6088699E-02 -0.2367663E-18 -0.5653079E-02 -0.5812877E-03 -0.9696805E-17 0.3282488E-03 -0.2220742E-02 0.4401949E-19 -0.1784029E-02 0.2517111E-02 0.1268571E-17 0.7453623E-03 -0.2698816E-02 -0.1065719E-18 0.1329755E-02 0.8681342E-02 -0.1378256E-18 -0.3203092E-02 -0.1133188E-01 0.9417682E-19 -0.2889299E-02 0.1507369E-02 -0.5130513E-17 0.1303136E-02 0.9755763E-03 -0.3777256E-18 0.3965555E-03 -0.2865637E-02 -0.3195569E-18 -0.2160335E-02 -0.5444622E-03 -0.4062770E-18 -0.3128910E-02 -0.1753030E-02 0.7439714E-18 -0.5995479E-02 -0.5179242E-02 -0.5823072E-18 0.1354682E-02 0.6825065E-02 -0.8701541E-18 -0.3365072E-02 -0.1257792E-01 -0.1134330E-17 -0.1939729E-02 -0.8877382E-03 0.6622130E-18 -0.3077984E-02 -0.1830454E-02 -0.2296635E-17 current position in x-space 0.2691680E+01 0.2688157E+01 0.1068478E+01 0.2831541E+01 0.3063069E+01 0.3141593E+01 0.2654168E+01 0.2117686E+01 -0.1617151E-16 0.2075473E+01 0.2080225E+01 -0.3141593E+01 0.2652689E+01 0.2104198E+01 -0.4524235E-17 0.2073149E+01 0.2097499E+01 0.3141593E+01 0.2540125E+01 0.2192621E+01 -0.3141593E+01 0.2085498E+01 0.2017548E+01 0.1317257E-16 0.2689347E+01 0.2109350E+01 -0.5683714E-17 0.2072774E+01 0.2081103E+01 -0.3141593E+01 0.2075632E+01 0.2078861E+01 -0.3141593E+01 0.2076446E+01 0.2143000E+01 -0.1749810E-17 0.2078011E+01 0.2122095E+01 0.3141593E+01 0.2831791E+01 0.2154949E+01 -0.3141593E+01 0.2540077E+01 0.2194439E+01 -0.9482589E-17 0.2085774E+01 0.2018459E+01 0.3141593E+01 0.2076268E+01 0.2144224E+01 -0.8585252E-17 0.2077937E+01 0.2121388E+01 0.3141593E+01 information on convergence ========================== maximum step 0.01257792 convergence? 0.00300000 no average step 0.00048878 convergence? 0.00200000 yes maximum gradient 0.00423288 convergence? 0.00075000 no average gradient 0.00022219 convergence? 0.00050000 yes estimated energy lowering -0.2750590304E-03 linear search 6 function call 0 8 step 0.0000000E+00 function -0.3823080E+03 approximate derivative -0.2750590E-03 ======================================================================================================== *************** commence new calculation - point 9 at 370.27 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.422786 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.420495 ( 5) 3 61.224 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.495589 ( 6) 3 175.850 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.401534 ( 7) 4 121.301 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098467 ( 8) 4 119.061 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.402799 ( 9) 4 120.706 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097458 ( 10) 4 120.023 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344880 ( 11) 4 126.125 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.101903 ( 12) 4 114.948 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.421612 ( 13) 5 120.943 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.097555 ( 14) 5 119.294 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098587 ( 15) 14 118.946 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.097665 ( 16) 7 122.754 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.097981 ( 17) 7 121.487 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.495347 ( 18) 8 123.173 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344868 ( 19) 14 126.123 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.101963 ( 20) 14 114.929 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.097687 ( 21) 19 122.804 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.097968 ( 22) 19 121.442 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4227860 hessian 1.536110 b6 1.4204949 hessian 1.118963 b7 1.4955891 hessian 0.921019 b8 1.4015338 hessian 1.187192 b9 1.0984668 hessian 0.999891 b10 1.4027986 hessian 1.139559 b11 1.0974578 hessian 0.999412 b12 1.3448803 hessian 0.996492 b13 1.1019030 hessian 0.967820 b14 1.4216122 hessian 1.070195 b15 1.0975545 hessian 0.998442 b16 1.0985869 hessian 1.000499 b17 1.0976646 hessian 0.979300 b18 1.0979805 hessian 0.974691 b19 1.4953466 hessian 0.915777 b20 1.3448678 hessian 0.996224 b21 1.1019633 hessian 0.967084 b22 1.0976875 hessian 0.979857 b23 1.0979684 hessian 0.974799 a6 61.2242913 hessian 11.079437 a7 175.8497851 hessian 0.968260 a8 121.3011671 hessian 11.400284 a9 119.0608598 hessian 0.994482 a10 120.7059099 hessian 3.720522 a11 120.0231857 hessian 0.998605 a12 126.1253475 hessian 0.928290 a13 114.9477111 hessian 0.844960 a14 120.9432409 hessian 4.576269 a15 119.2943305 hessian 1.002301 a16 118.9457895 hessian 1.005463 a17 122.7536524 hessian 0.986977 a18 121.4866723 hessian 0.994524 a19 123.1727287 hessian 0.997728 a20 126.1231461 hessian 0.929386 a21 114.9285001 hessian 0.825269 a22 122.8041457 hessian 0.986312 a23 121.4416846 hessian 0.994604 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the z axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 11 cycles at 397.55 seconds -------------- number of quadrature points 110036 integrated electron count 70.0000017807 relative error 0.25E-07 XC energy -46.7833470074 electronic energy -828.3787237938 nuclear energy 446.0705438127 total energy -382.3081799811 convergence on density 0.0000000609 linear search 6 function call 1 9 step 0.1000000E+01 function -0.3823082E+03 approximate derivative -0.7145192E-04 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0006972 -0.0003911 0.0018195 -0.0025433 0.0009151 -0.0000548 0.0004265 -0.0001308 e/y -0.0009950 0.0007204 0.0007379 -0.0004835 0.0001505 -0.0000776 -0.0002292 -0.0003050 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0019035 0.0004041 -0.0032668 0.0000507 -0.0000192 0.0006661 0.0014298 0.0024172 e/y 0.0000308 0.0013136 0.0002192 0.0000511 0.0000873 -0.0012485 0.0002959 0.0001486 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0020150 -0.0003859 -0.0007657 -0.0013796 e/y 0.0000481 -0.0013754 0.0012341 -0.0003223 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 -0.000001 ( 1) x 2 0.000000 ( 2) 1 -0.000361 ( 23) 1 c 3 0.000001 ( 3) 2 -0.000360 ( 24) 1 0.000000 ( 44) 0 2 c 4 0.001126 ( 4) 3 0.005288 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.000317 ( 5) 3 0.005792 ( 26) 2 0.000000 ( 46) 0 4 c 4 -0.001702 ( 6) 3 0.000866 ( 27) 2 0.000000 ( 47) 0 5 c 5 0.000259 ( 7) 4 0.004590 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000078 ( 8) 4 0.000114 ( 29) 6 0.000000 ( 49) 0 7 c 6 -0.000271 ( 9) 4 0.000881 ( 30) 5 0.000000 ( 50) 0 8 h 6 0.000045 ( 10) 4 0.000682 ( 31) 5 0.000000 ( 51) 0 9 c 7 0.000524 ( 11) 4 -0.002385 ( 32) 5 0.000000 ( 52) 0 10 h 7 0.001255 ( 12) 4 0.001165 ( 33) 5 0.000000 ( 53) 0 11 c 8 0.000064 ( 13) 5 0.003546 ( 34) 4 0.000000 ( 54) 0 12 h 8 -0.000017 ( 14) 5 -0.000145 ( 35) 4 0.000000 ( 55) 0 13 h 10 -0.000087 ( 15) 14 -0.000040 ( 36) 8 0.000000 ( 56) 0 14 h 12 0.001351 ( 16) 7 0.000875 ( 37) 4 0.000000 ( 57) 0 15 h 12 0.001325 ( 17) 7 0.001271 ( 38) 4 0.000000 ( 58) 0 16 c 14 -0.001472 ( 18) 8 0.000101 ( 39) 5 0.000000 ( 59) 0 17 c 19 0.000479 ( 19) 14 -0.002234 ( 40) 8 0.000000 ( 60) 0 18 h 19 0.001318 ( 20) 14 0.001148 ( 41) 8 0.000000 ( 61) 0 19 h 20 0.001356 ( 21) 19 0.001077 ( 42) 14 0.000000 ( 62) 0 20 h 20 0.001299 ( 22) 19 0.001171 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823082E+03 x= 0.1000000E+01 gradx= -0.6773865E-04 esth= 0.2036071E-03 ========================= ===================== force constant matrix ===================== 0.2259 0.4576 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.5244 0.1497 2.3443 -0.0070 0.0736 0.0000 0.2299 2.3709 0.0000 0.0004 0.0147 0.0000 2 0.1497 1.1265 0.8584 0.0125 0.0440 0.0000 -0.0276 0.6180 0.0000 0.0017 0.0020 0.0000 3 2.3443 0.8584 11.2287 -0.2052 0.3041 0.0000 0.8758 9.9799 0.0000 -0.0067 0.0532 0.0000 4 -0.0070 0.0125 -0.2052 0.9379 0.0023 0.0000 -0.0103 -0.1578 0.0000 -0.0005 -0.0178 0.0000 5 0.0736 0.0440 0.3041 0.0023 0.9911 0.0000 0.0292 0.2518 0.0000 -0.0022 0.0117 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2299 -0.0276 0.8758 -0.0103 0.0292 0.0000 1.1912 1.1586 0.0000 0.0010 0.0003 0.0000 8 2.3709 0.6180 9.9799 -0.1578 0.2518 0.0000 1.1586 11.4426 0.0000 -0.0067 0.0636 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 0.0004 0.0017 -0.0067 -0.0005 -0.0022 0.0000 0.0010 -0.0067 0.0000 0.9998 0.0004 0.0000 11 0.0147 0.0020 0.0532 -0.0178 0.0117 0.0000 0.0003 0.0636 0.0000 0.0004 0.9943 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.2254 -0.0013 -0.7983 0.0187 -0.0018 0.0000 -0.1815 -1.0262 0.0000 0.0018 -0.0087 0.0000 14 1.0727 0.5857 4.9376 -0.0792 0.1475 0.0000 0.2210 4.3109 0.0000 -0.0034 0.0288 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0059 0.0012 0.0115 -0.0005 -0.0028 0.0000 0.0066 0.0171 0.0000 -0.0003 0.0012 0.0000 17 -0.0080 0.0085 0.0498 -0.0132 0.0230 0.0000 -0.0386 -0.0109 0.0000 0.0013 -0.0070 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0147 0.0060 0.0475 -0.0162 0.0016 0.0000 0.0021 0.0436 0.0000 -0.0006 -0.0006 0.0000 20 -0.0447 -0.0146 -0.2040 0.0957 -0.0661 0.0000 0.0348 -0.1797 0.0000 -0.0018 0.0274 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0211 -0.0314 0.0775 0.0315 0.0248 0.0000 -0.0156 0.0637 0.0000 0.0027 -0.0002 0.0000 23 -0.0085 -0.0137 -0.0434 -0.0926 0.0603 0.0000 -0.0497 -0.0230 0.0000 0.0027 -0.0328 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1952 -0.1401 -0.8256 0.0469 -0.0182 0.0000 -0.0184 -0.6603 0.0000 0.0024 -0.0028 0.0000 26 1.2652 0.1474 5.0774 -0.0731 0.1047 0.0000 0.8034 5.8148 0.0000 -0.0042 0.0396 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0046 0.0064 0.0082 -0.0005 -0.0047 0.0000 0.0019 0.0005 0.0000 -0.0005 0.0019 0.0000 29 0.0188 -0.0086 0.0151 -0.0053 -0.0078 0.0000 0.0311 0.0732 0.0000 -0.0007 0.0014 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0017 0.0079 -0.0047 -0.0008 -0.0013 0.0000 -0.0072 -0.0242 0.0000 -0.0002 0.0003 0.0000 32 0.0164 -0.0287 0.0000 -0.0153 0.0058 0.0000 0.0367 0.1049 0.0000 0.0004 -0.0055 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0123 -0.0246 0.1022 0.0277 0.0225 0.0000 -0.0125 0.0827 0.0000 0.0022 0.0009 0.0000 35 -0.0149 -0.0215 0.0445 0.0250 0.0104 0.0000 -0.0068 0.0360 0.0000 0.0014 0.0027 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0182 -0.0295 0.0814 0.0254 0.0257 0.0000 -0.0162 0.0677 0.0000 0.0026 -0.0011 0.0000 38 -0.0072 -0.0188 0.0802 0.0090 0.0209 0.0000 -0.0131 0.0666 0.0000 0.0016 -0.0017 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0222 0.0102 -0.0860 -0.0636 0.0078 0.0000 0.0117 -0.0106 0.0000 -0.0003 -0.0177 0.0000 41 -0.1202 -0.0002 -0.2867 0.0296 0.0231 0.0000 -0.1205 -0.4571 0.0000 0.0034 -0.0074 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0097 0.0036 0.0223 -0.0156 0.0004 0.0000 0.0014 0.0218 0.0000 -0.0006 -0.0006 0.0000 44 -0.0289 -0.0098 -0.1173 0.0953 -0.0560 0.0000 0.0374 -0.0983 0.0000 -0.0012 0.0255 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0221 -0.0311 0.0793 0.0310 0.0262 0.0000 -0.0182 0.0614 0.0000 0.0028 -0.0005 0.0000 47 -0.0149 -0.0170 -0.0651 -0.0920 0.0640 0.0000 -0.0534 -0.0433 0.0000 0.0031 -0.0345 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0137 -0.0258 0.0942 0.0276 0.0215 0.0000 -0.0122 0.0767 0.0000 0.0022 0.0011 0.0000 50 -0.0121 -0.0205 0.0717 0.0241 0.0146 0.0000 -0.0097 0.0556 0.0000 0.0016 0.0021 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0184 -0.0296 0.0786 0.0256 0.0251 0.0000 -0.0157 0.0659 0.0000 0.0026 -0.0010 0.0000 53 -0.0055 -0.0198 0.0783 0.0093 0.0197 0.0000 -0.0089 0.0728 0.0000 0.0016 -0.0016 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 13 14 15 16 17 18 19 20 21 22 23 24 1 -0.2254 1.0727 0.0000 0.0059 -0.0080 0.0000 0.0147 -0.0447 0.0000 -0.0211 -0.0085 0.0000 2 -0.0013 0.5857 0.0000 0.0012 0.0085 0.0000 0.0060 -0.0146 0.0000 -0.0314 -0.0137 0.0000 3 -0.7983 4.9376 0.0000 0.0115 0.0498 0.0000 0.0475 -0.2040 0.0000 0.0775 -0.0434 0.0000 4 0.0187 -0.0792 0.0000 -0.0005 -0.0132 0.0000 -0.0162 0.0957 0.0000 0.0315 -0.0926 0.0000 5 -0.0018 0.1475 0.0000 -0.0028 0.0230 0.0000 0.0016 -0.0661 0.0000 0.0248 0.0603 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.1815 0.2210 0.0000 0.0066 -0.0386 0.0000 0.0021 0.0348 0.0000 -0.0156 -0.0497 0.0000 8 -1.0262 4.3109 0.0000 0.0171 -0.0109 0.0000 0.0436 -0.1797 0.0000 0.0637 -0.0230 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0018 -0.0034 0.0000 -0.0003 0.0013 0.0000 -0.0006 -0.0018 0.0000 0.0027 0.0027 0.0000 11 -0.0087 0.0288 0.0000 0.0012 -0.0070 0.0000 -0.0006 0.0274 0.0000 -0.0002 -0.0328 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 1.1417 -0.2027 0.0000 -0.0014 0.0091 0.0000 -0.0004 0.0153 0.0000 -0.0239 -0.0095 0.0000 14 -0.2027 3.7563 0.0000 -0.0018 0.0751 0.0000 0.0202 -0.1440 0.0000 0.0366 0.0199 0.0000 15 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0014 -0.0018 0.0000 0.9996 0.0020 0.0000 -0.0004 -0.0061 0.0000 0.0045 0.0066 0.0000 17 0.0091 0.0751 0.0000 0.0020 0.9954 0.0000 0.0051 0.0244 0.0000 -0.0144 -0.0352 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 -0.0004 0.0202 0.0000 -0.0004 0.0051 0.0000 1.0016 -0.0028 0.0000 0.0123 -0.0001 0.0000 20 0.0153 -0.1440 0.0000 -0.0061 0.0244 0.0000 -0.0028 0.8898 0.0000 -0.0039 0.1477 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 22 -0.0239 0.0366 0.0000 0.0045 -0.0144 0.0000 0.0123 -0.0039 0.0000 0.9513 -0.0065 0.0000 23 -0.0095 0.0199 0.0000 0.0066 -0.0352 0.0000 -0.0001 0.1477 0.0000 -0.0065 0.8265 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25 -0.0007 -0.5078 0.0000 0.0034 -0.0285 0.0000 0.0020 0.0225 0.0000 -0.0414 -0.0012 0.0000 26 -0.6998 1.8113 0.0000 0.0135 -0.0429 0.0000 0.0258 -0.0897 0.0000 0.0372 0.0040 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0045 0.0054 0.0000 -0.0009 0.0050 0.0000 -0.0005 -0.0101 0.0000 0.0067 0.0114 0.0000 29 -0.0169 -0.0357 0.0000 -0.0005 -0.0006 0.0000 -0.0024 -0.0014 0.0000 0.0115 0.0050 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0085 0.0117 0.0000 -0.0005 0.0031 0.0000 -0.0005 -0.0028 0.0000 0.0026 0.0031 0.0000 32 -0.0362 -0.0625 0.0000 0.0020 -0.0165 0.0000 -0.0027 0.0359 0.0000 0.0002 -0.0367 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0218 0.0489 0.0000 0.0038 -0.0104 0.0000 0.0119 -0.0108 0.0000 -0.0416 0.0001 0.0000 35 -0.0144 0.0143 0.0000 0.0022 -0.0048 0.0000 0.0090 -0.0166 0.0000 -0.0285 0.0123 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0233 0.0394 0.0000 0.0044 -0.0139 0.0000 0.0121 -0.0005 0.0000 -0.0452 -0.0107 0.0000 38 -0.0166 0.0397 0.0000 0.0031 -0.0081 0.0000 0.0097 0.0007 0.0000 -0.0274 -0.0108 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 -0.0031 -0.0443 0.0000 0.0004 -0.0178 0.0000 -0.0154 0.0978 0.0000 0.0291 -0.0984 0.0000 41 0.0652 -0.0010 0.0000 0.0025 -0.0067 0.0000 0.0069 0.0209 0.0000 -0.0519 -0.0272 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0008 0.0062 0.0000 -0.0005 0.0049 0.0000 0.0013 -0.0022 0.0000 0.0124 0.0002 0.0000 44 0.0066 -0.0962 0.0000 -0.0048 0.0186 0.0000 -0.0028 -0.1011 0.0000 -0.0118 0.1326 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0233 0.0405 0.0000 0.0046 -0.0147 0.0000 0.0126 -0.0029 0.0000 -0.0498 -0.0084 0.0000 47 -0.0096 0.0121 0.0000 0.0072 -0.0394 0.0000 -0.0007 0.1564 0.0000 -0.0113 -0.1837 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0216 0.0430 0.0000 0.0037 -0.0099 0.0000 0.0120 -0.0119 0.0000 -0.0408 0.0018 0.0000 50 -0.0159 0.0319 0.0000 0.0027 -0.0057 0.0000 0.0101 -0.0153 0.0000 -0.0315 0.0086 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0231 0.0374 0.0000 0.0044 -0.0138 0.0000 0.0119 -0.0008 0.0000 -0.0448 -0.0100 0.0000 53 -0.0186 0.0338 0.0000 0.0031 -0.0088 0.0000 0.0090 0.0017 0.0000 -0.0267 -0.0110 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 25 26 27 28 29 30 31 32 33 34 35 36 1 -0.1952 1.2652 0.0000 0.0046 0.0188 0.0000 -0.0017 0.0164 0.0000 -0.0123 -0.0149 0.0000 2 -0.1401 0.1474 0.0000 0.0064 -0.0086 0.0000 0.0079 -0.0287 0.0000 -0.0246 -0.0215 0.0000 3 -0.8256 5.0774 0.0000 0.0082 0.0151 0.0000 -0.0047 0.0000 0.0000 0.1022 0.0445 0.0000 4 0.0469 -0.0731 0.0000 -0.0005 -0.0053 0.0000 -0.0008 -0.0153 0.0000 0.0277 0.0250 0.0000 5 -0.0182 0.1047 0.0000 -0.0047 -0.0078 0.0000 -0.0013 0.0058 0.0000 0.0225 0.0104 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0184 0.8034 0.0000 0.0019 0.0311 0.0000 -0.0072 0.0367 0.0000 -0.0125 -0.0068 0.0000 8 -0.6603 5.8148 0.0000 0.0005 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0120 0.0101 0.0000 0.0119 0.0090 0.0000 20 -0.0119 -0.0153 0.0000 -0.0008 0.0017 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0408 -0.0315 0.0000 -0.0448 -0.0267 0.0000 23 0.0018 0.0086 0.0000 -0.0100 -0.0110 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0385 -0.0304 0.0000 -0.0390 -0.0260 0.0000 26 0.0428 0.0304 0.0000 0.0393 0.0464 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0056 0.0041 0.0000 0.0066 0.0047 0.0000 29 0.0095 0.0071 0.0000 0.0108 0.0071 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0022 0.0017 0.0000 0.0025 0.0015 0.0000 32 0.0007 0.0013 0.0000 -0.0010 -0.0020 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0345 -0.0267 0.0000 -0.0379 -0.0218 0.0000 35 -0.0240 -0.0188 0.0000 -0.0256 -0.0141 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0373 -0.0285 0.0000 -0.0415 -0.0245 0.0000 38 -0.0216 -0.0158 0.0000 -0.0250 -0.0138 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0258 0.0227 0.0000 0.0233 0.0081 0.0000 41 -0.0445 -0.0336 0.0000 -0.0492 -0.0338 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0120 0.0101 0.0000 0.0120 0.0090 0.0000 44 -0.0184 -0.0205 0.0000 -0.0087 -0.0042 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0415 -0.0320 0.0000 -0.0458 -0.0273 0.0000 47 -0.0024 0.0053 0.0000 -0.0150 -0.0150 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9662 -0.0261 0.0000 -0.0371 -0.0211 0.0000 50 -0.0261 0.9798 0.0000 -0.0283 -0.0156 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0371 -0.0283 0.0000 0.9588 -0.0243 0.0000 53 -0.0211 -0.0156 0.0000 -0.0243 0.9864 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ 0.018540 -0.008297 -0.062905 -0.270125 0.152475 0.000000 -0.106439 0.008026 0.000000 0.005573 -0.088482 0.000000 -0.021806 0.072027 0.000000 0.015531 -0.090388 0.000000 -0.010677 0.402206 0.000000 0.013657 -0.471502 0.000000 0.019221 0.048176 0.000000 0.026067 0.007619 0.000000 0.006185 -0.096104 0.000000 0.027025 0.050097 0.000000 -0.000561 -0.013978 0.000000 -0.281169 -0.045792 0.000000 -0.010257 0.370317 0.000000 0.009217 -0.494151 0.000000 0.030511 0.041994 0.000000 0.000906 -0.014312 0.000000 ******************************************************************************************************** control parameters for line search no. 7 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space 0.1125934E-02 -0.3166414E-03 0.5791517E-02 -0.1701797E-02 0.8656175E-03 0.5727397E-19 0.2585477E-03 0.4590220E-02 0.8028557E-18 -0.7751172E-04 0.1139576E-03 -0.2404085E-20 -0.2711887E-03 0.8811797E-03 0.2253956E-18 0.4545652E-04 0.6818509E-03 0.2727377E-19 0.5237904E-03 -0.2385482E-02 0.8110444E-19 0.1255356E-02 0.1164901E-02 0.1093691E-18 0.6383945E-04 0.3546048E-02 0.8630114E-18 -0.1717635E-04 -0.1449483E-03 0.2063832E-19 -0.8734777E-04 -0.3966378E-04 0.8269949E-20 0.1350815E-02 0.8745225E-03 0.1463599E-18 0.1325306E-02 0.1271303E-02 -0.1124841E-18 -0.1471778E-02 0.1010249E-03 0.3327847E-18 0.4792819E-03 -0.2233960E-02 -0.4691552E-18 0.1317890E-02 0.1147730E-02 0.5615639E-18 0.1356399E-02 0.1076746E-02 -0.3943825E-18 0.1299363E-02 0.1171285E-02 0.1082051E-17 step in x-space -0.8743773E-03 -0.5143775E-03 -0.1144183E-02 0.5147789E-03 0.9729349E-03 -0.3694772E-19 -0.1067705E-02 0.3740938E-03 -0.3382765E-17 0.1828268E-03 -0.7088987E-03 -0.2553768E-19 -0.8706388E-03 0.1701315E-02 0.1475105E-18 0.1912783E-03 -0.1658093E-02 0.2724927E-19 -0.2045843E-03 0.4889217E-02 -0.1479368E-18 -0.2384144E-02 -0.4538969E-02 -0.1101975E-18 -0.1200981E-02 -0.2548362E-03 -0.2401198E-17 0.3816687E-03 0.5310356E-03 0.8230795E-19 0.1871589E-03 -0.5887302E-03 0.1203719E-18 -0.2181762E-02 -0.1224633E-02 -0.2395688E-18 -0.2447807E-02 -0.2002270E-02 0.2221092E-19 0.1942543E-03 -0.1980174E-02 -0.2155377E-18 -0.1615433E-03 0.4314589E-02 0.3525296E-18 -0.2503797E-02 -0.4827676E-02 -0.3609636E-18 -0.2138676E-02 -0.1545629E-02 0.6047960E-18 -0.2404627E-02 -0.1889326E-02 -0.6852258E-18 current position in x-space 0.2688676E+01 0.2684346E+01 0.1068565E+01 0.2826254E+01 0.3069158E+01 0.3141593E+01 0.2648515E+01 0.2117105E+01 -0.2586831E-16 0.2075801E+01 0.2078004E+01 -0.3141593E+01 0.2650905E+01 0.2106716E+01 -0.3255664E-17 0.2073894E+01 0.2094800E+01 0.3141593E+01 0.2541455E+01 0.2201303E+01 -0.3141593E+01 0.2082295E+01 0.2006216E+01 0.1326675E-16 0.2686458E+01 0.2110858E+01 -0.1081423E-16 0.2074077E+01 0.2082079E+01 -0.3141593E+01 0.2076028E+01 0.2075996E+01 -0.3141593E+01 0.2074285E+01 0.2142455E+01 -0.2156087E-17 0.2074882E+01 0.2120342E+01 0.3141593E+01 0.2825795E+01 0.2149770E+01 -0.3141593E+01 0.2541432E+01 0.2201264E+01 -0.1035274E-16 0.2082409E+01 0.2005881E+01 0.3141593E+01 0.2074329E+01 0.2143337E+01 -0.7923039E-17 0.2074859E+01 0.2119557E+01 0.3141593E+01 information on convergence ========================== maximum step 0.00488922 convergence? 0.00300000 no average step 0.00022613 convergence? 0.00200000 yes maximum gradient 0.00579152 convergence? 0.00075000 no average gradient 0.00018976 convergence? 0.00050000 yes estimated energy lowering -0.6538290082E-04 linear search 7 function call 0 9 step 0.0000000E+00 function -0.3823082E+03 approximate derivative -0.6538290E-04 ======================================================================================================== *************** commence new calculation - point 10 at 408.87 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.422323 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.420223 ( 5) 3 61.159 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.495862 ( 6) 3 175.906 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.400969 ( 7) 4 121.323 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098564 ( 8) 4 119.020 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.402338 ( 9) 4 120.803 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097559 ( 10) 4 119.928 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344772 ( 11) 4 126.405 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.100641 ( 12) 4 114.688 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.420977 ( 13) 5 120.929 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.097757 ( 14) 5 119.325 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098686 ( 15) 14 118.912 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.096510 ( 16) 7 122.683 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.096685 ( 17) 7 121.372 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.495449 ( 18) 8 123.059 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344782 ( 19) 14 126.370 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.100638 ( 20) 14 114.652 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.096556 ( 21) 19 122.716 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.096696 ( 22) 19 121.333 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4223233 hessian 1.524374 b6 1.4202227 hessian 1.126505 b7 1.4958615 hessian 0.937918 b8 1.4009688 hessian 1.191208 b9 1.0985636 hessian 0.999820 b10 1.4023379 hessian 1.141721 b11 1.0975590 hessian 0.999611 b12 1.3447720 hessian 1.001601 b13 1.1006413 hessian 0.951285 b14 1.4209767 hessian 1.075810 b15 1.0977565 hessian 0.998782 b16 1.0986859 hessian 1.000392 b17 1.0965101 hessian 0.964816 b18 1.0966852 hessian 0.958134 b19 1.4954494 hessian 0.937689 b20 1.3447823 hessian 1.001043 b21 1.1006383 hessian 0.949119 b22 1.0965557 hessian 0.966248 b23 1.0966959 hessian 0.958765 a6 61.1587344 hessian 11.228710 a7 175.9055301 hessian 0.991135 a8 121.3226011 hessian 11.442581 a9 119.0202429 hessian 0.994346 a10 120.8033881 hessian 3.756348 a11 119.9281839 hessian 0.995351 a12 126.4054791 hessian 0.889756 a13 114.6876474 hessian 0.826532 a14 120.9286399 hessian 4.590613 a15 119.3247566 hessian 1.002002 a16 118.9120578 hessian 1.007617 a17 122.6834861 hessian 0.982569 a18 121.3719507 hessian 0.986144 a19 123.0592731 hessian 1.002939 a20 126.3703538 hessian 0.908300 a21 114.6518947 hessian 0.806040 a22 122.7155877 hessian 0.979762 a23 121.3334342 hessian 0.986377 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the x axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 10 cycles at 433.69 seconds -------------- number of quadrature points 110029 integrated electron count 69.9999948059 relative error -0.74E-07 XC energy -46.7854943732 electronic energy -828.4114248940 nuclear energy 446.1032025077 total energy -382.3082223863 convergence on density 0.0000000526 linear search 7 function call 1 10 step 0.1000000E+01 function -0.3823082E+03 approximate derivative -0.1942749E-04 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0002417 -0.0006899 0.0007645 -0.0018846 0.0012860 0.0000154 0.0007191 -0.0000912 e/y -0.0004371 -0.0002433 0.0011655 -0.0002578 -0.0001717 -0.0000260 -0.0001106 -0.0002573 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0003969 0.0002636 -0.0020782 -0.0001148 -0.0002266 0.0002590 0.0004869 0.0018424 e/y 0.0000205 0.0002337 0.0000507 0.0001108 -0.0000223 -0.0003795 -0.0000706 0.0000146 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0005037 -0.0001352 -0.0003187 -0.0004456 e/y 0.0001730 -0.0002332 0.0004160 0.0000253 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 -0.000001 ( 1) x 2 0.000000 ( 2) 1 -0.000361 ( 23) 1 c 3 0.000001 ( 3) 2 -0.000360 ( 24) 1 0.000000 ( 44) 0 2 c 4 0.000174 ( 4) 3 0.003042 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.000643 ( 5) 3 0.003508 ( 26) 2 0.000000 ( 46) 0 4 c 4 -0.001320 ( 6) 3 0.000827 ( 27) 2 0.000000 ( 47) 0 5 c 5 -0.000809 ( 7) 4 0.002443 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000026 ( 8) 4 -0.000032 ( 29) 6 0.000000 ( 49) 0 7 c 6 -0.000213 ( 9) 4 0.001194 ( 30) 5 0.000000 ( 50) 0 8 h 6 0.000054 ( 10) 4 0.000555 ( 31) 5 0.000000 ( 51) 0 9 c 7 0.000483 ( 11) 4 -0.001030 ( 32) 5 0.000000 ( 52) 0 10 h 7 0.000199 ( 12) 4 0.000605 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.000588 ( 13) 5 0.001949 ( 34) 4 0.000000 ( 54) 0 12 h 8 0.000155 ( 14) 5 -0.000075 ( 35) 4 0.000000 ( 55) 0 13 h 10 0.000022 ( 15) 14 -0.000470 ( 36) 8 0.000000 ( 56) 0 14 h 12 0.000422 ( 16) 7 0.000378 ( 37) 4 0.000000 ( 57) 0 15 h 12 0.000347 ( 17) 7 0.000723 ( 38) 4 0.000000 ( 58) 0 16 c 14 -0.001437 ( 18) 8 -0.000447 ( 39) 5 0.000000 ( 59) 0 17 c 19 0.000470 ( 19) 14 -0.001316 ( 40) 8 0.000000 ( 60) 0 18 h 19 0.000214 ( 20) 14 0.000340 ( 41) 8 0.000000 ( 61) 0 19 h 20 0.000469 ( 21) 19 0.000485 ( 42) 14 0.000000 ( 62) 0 20 h 20 0.000341 ( 22) 19 0.000596 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823082E+03 x= 0.1000000E+01 gradx= -0.2315380E-04 esth= 0.4595541E-04 ========================= ===================== force constant matrix ===================== 0.2083 0.3932 0.8847 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.5264 0.1625 2.2960 0.0137 0.0596 0.0000 0.2495 2.3403 0.0000 0.0006 0.0160 0.0000 2 0.1625 1.1275 0.9041 0.0013 0.0485 0.0000 -0.0181 0.6568 0.0000 0.0009 0.0037 0.0000 3 2.2960 0.9041 10.8391 -0.0751 0.2295 0.0000 0.9106 9.6895 0.0000 -0.0026 0.0510 0.0000 4 0.0137 0.0013 -0.0751 0.8971 0.0245 0.0000 -0.0132 -0.0578 0.0000 -0.0020 -0.0161 0.0000 5 0.0596 0.0485 0.2295 0.0245 0.9797 0.0000 0.0267 0.1930 0.0000 -0.0012 0.0103 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2495 -0.0181 0.9106 -0.0132 0.0267 0.0000 1.2172 1.1947 0.0000 0.0000 0.0035 0.0000 8 2.3403 0.6568 9.6895 -0.0578 0.1930 0.0000 1.1947 11.2295 0.0000 -0.0039 0.0630 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 0.0006 0.0009 -0.0026 -0.0020 -0.0012 0.0000 0.0000 -0.0039 0.0000 0.9998 0.0004 0.0000 11 0.0160 0.0037 0.0510 -0.0161 0.0103 0.0000 0.0035 0.0630 0.0000 0.0004 0.9947 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.2220 -0.0031 -0.7774 0.0122 0.0018 0.0000 -0.1819 -1.0101 0.0000 0.0016 -0.0084 0.0000 14 1.0505 0.5876 4.8426 -0.0534 0.1355 0.0000 0.2096 4.2331 0.0000 -0.0020 0.0262 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0049 0.0014 0.0070 0.0007 -0.0034 0.0000 0.0062 0.0135 0.0000 -0.0003 0.0011 0.0000 17 -0.0169 0.0128 -0.0037 0.0034 0.0141 0.0000 -0.0380 -0.0523 0.0000 0.0019 -0.0078 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0066 0.0089 0.0033 -0.0029 -0.0053 0.0000 0.0011 0.0089 0.0000 -0.0001 -0.0013 0.0000 20 -0.0342 -0.0366 -0.0660 0.0459 -0.0358 0.0000 0.0100 -0.0812 0.0000 -0.0029 0.0269 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0189 -0.0172 0.0234 0.0546 0.0091 0.0000 0.0061 0.0293 0.0000 0.0029 0.0013 0.0000 23 -0.0159 -0.0037 -0.1162 -0.0673 0.0454 0.0000 -0.0401 -0.0763 0.0000 0.0034 -0.0329 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1816 -0.1347 -0.7960 0.0427 -0.0184 0.0000 -0.0022 -0.6316 0.0000 0.0017 -0.0007 0.0000 26 1.2401 0.1769 4.8496 0.0047 0.0592 0.0000 0.8297 5.6471 0.0000 -0.0019 0.0389 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0010 0.0050 0.0004 0.0006 -0.0046 0.0000 -0.0024 -0.0071 0.0000 -0.0003 0.0013 0.0000 29 0.0198 -0.0099 0.0242 -0.0085 -0.0060 0.0000 0.0299 0.0798 0.0000 -0.0008 0.0014 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0027 0.0066 -0.0029 -0.0021 -0.0003 0.0000 -0.0097 -0.0237 0.0000 -0.0001 0.0001 0.0000 32 0.0267 -0.0255 0.0268 -0.0202 0.0067 0.0000 0.0477 0.1296 0.0000 -0.0002 -0.0040 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0146 -0.0109 0.0328 0.0544 0.0054 0.0000 0.0056 0.0351 0.0000 0.0027 0.0018 0.0000 35 -0.0187 -0.0135 -0.0061 0.0433 -0.0007 0.0000 0.0023 -0.0002 0.0000 0.0018 0.0029 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0190 -0.0156 0.0169 0.0510 0.0090 0.0000 0.0033 0.0244 0.0000 0.0030 0.0000 0.0000 38 -0.0168 -0.0084 -0.0027 0.0371 0.0046 0.0000 -0.0042 0.0052 0.0000 0.0025 -0.0020 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0467 0.0029 0.0425 -0.1016 0.0273 0.0000 0.0166 0.0910 0.0000 -0.0020 -0.0153 0.0000 41 -0.1096 0.0046 -0.2660 0.0272 0.0223 0.0000 -0.1071 -0.4363 0.0000 0.0028 -0.0056 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0016 0.0060 -0.0196 -0.0033 -0.0060 0.0000 -0.0003 -0.0114 0.0000 -0.0001 -0.0014 0.0000 44 -0.0111 -0.0277 0.0310 0.0454 -0.0272 0.0000 0.0230 0.0119 0.0000 -0.0027 0.0263 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0200 -0.0162 0.0222 0.0553 0.0098 0.0000 0.0045 0.0250 0.0000 0.0030 0.0010 0.0000 47 -0.0165 -0.0052 -0.1230 -0.0694 0.0495 0.0000 -0.0375 -0.0828 0.0000 0.0035 -0.0337 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0170 -0.0124 0.0220 0.0549 0.0043 0.0000 0.0049 0.0267 0.0000 0.0027 0.0018 0.0000 50 -0.0173 -0.0107 0.0083 0.0468 0.0009 0.0000 0.0010 0.0101 0.0000 0.0021 0.0022 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0192 -0.0159 0.0153 0.0508 0.0088 0.0000 0.0034 0.0235 0.0000 0.0029 0.0001 0.0000 53 -0.0127 -0.0097 0.0057 0.0346 0.0047 0.0000 0.0010 0.0198 0.0000 0.0023 -0.0016 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 13 14 15 16 17 18 19 20 21 22 23 24 1 -0.2220 1.0505 0.0000 0.0049 -0.0169 0.0000 0.0066 -0.0342 0.0000 -0.0189 -0.0159 0.0000 2 -0.0031 0.5876 0.0000 0.0014 0.0128 0.0000 0.0089 -0.0366 0.0000 -0.0172 -0.0037 0.0000 3 -0.7774 4.8426 0.0000 0.0070 -0.0037 0.0000 0.0033 -0.0660 0.0000 0.0234 -0.1162 0.0000 4 0.0122 -0.0534 0.0000 0.0007 0.0034 0.0000 -0.0029 0.0459 0.0000 0.0546 -0.0673 0.0000 5 0.0018 0.1355 0.0000 -0.0034 0.0141 0.0000 -0.0053 -0.0358 0.0000 0.0091 0.0454 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.1819 0.2096 0.0000 0.0062 -0.0380 0.0000 0.0011 0.0100 0.0000 0.0061 -0.0401 0.0000 8 -1.0101 4.2331 0.0000 0.0135 -0.0523 0.0000 0.0089 -0.0812 0.0000 0.0293 -0.0763 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0016 -0.0020 0.0000 -0.0003 0.0019 0.0000 -0.0001 -0.0029 0.0000 0.0029 0.0034 0.0000 11 -0.0084 0.0262 0.0000 0.0011 -0.0078 0.0000 -0.0013 0.0269 0.0000 0.0013 -0.0329 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 1.1407 -0.1987 0.0000 -0.0012 0.0118 0.0000 0.0017 0.0073 0.0000 -0.0202 -0.0055 0.0000 14 -0.1987 3.7468 0.0000 -0.0024 0.0650 0.0000 0.0128 -0.1018 0.0000 0.0118 0.0001 0.0000 15 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0012 -0.0024 0.0000 0.9996 0.0015 0.0000 -0.0008 -0.0041 0.0000 0.0034 0.0056 0.0000 17 0.0118 0.0650 0.0000 0.0015 0.9886 0.0000 -0.0002 0.0452 0.0000 -0.0244 -0.0457 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0017 0.0128 0.0000 -0.0008 -0.0002 0.0000 0.9974 0.0150 0.0000 0.0032 -0.0089 0.0000 20 0.0073 -0.1018 0.0000 -0.0041 0.0452 0.0000 0.0150 0.8462 0.0000 0.0080 0.1722 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 22 -0.0202 0.0118 0.0000 0.0034 -0.0244 0.0000 0.0032 0.0080 0.0000 0.9536 -0.0149 0.0000 23 -0.0055 0.0001 0.0000 0.0056 -0.0457 0.0000 -0.0089 0.1722 0.0000 -0.0149 0.8132 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25 -0.0014 -0.5135 0.0000 0.0032 -0.0272 0.0000 0.0022 0.0039 0.0000 -0.0263 0.0063 0.0000 26 -0.6873 1.7516 0.0000 0.0107 -0.0751 0.0000 -0.0011 -0.0116 0.0000 0.0090 -0.0379 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0047 0.0069 0.0000 -0.0008 0.0047 0.0000 -0.0005 -0.0052 0.0000 0.0027 0.0094 0.0000 29 -0.0174 -0.0333 0.0000 -0.0004 0.0007 0.0000 -0.0013 -0.0044 0.0000 0.0126 0.0067 0.0000 30 0.0000 0.0000 0.0000 0.0000 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0.015383 0.000000 0.019980 0.018117 0.000000 0.006116 -0.065267 0.000000 -0.019388 0.011642 0.000000 -0.043818 -0.068624 0.000000 -0.172578 -0.050252 0.000000 -0.028009 0.420132 0.000000 -0.029274 -0.500728 0.000000 -0.018341 -0.003455 0.000000 -0.041977 -0.061301 0.000000 ******************************************************************************************************** control parameters for line search no. 8 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space 0.1744153E-03 -0.6426260E-03 0.3508457E-02 -0.1319816E-02 0.8271692E-03 0.3951650E-20 -0.8090005E-03 0.2442672E-02 -0.6080850E-18 -0.2602331E-04 -0.3188387E-04 0.3147869E-20 -0.2125163E-03 0.1194203E-02 0.1876132E-18 0.5442662E-04 0.5549245E-03 0.3741065E-19 0.4834731E-03 -0.1029970E-02 -0.1888268E-18 0.1990866E-03 0.6045159E-03 -0.2125730E-19 -0.5878543E-03 0.1949437E-02 0.2561825E-18 0.1554642E-03 -0.7464829E-04 -0.4162278E-19 0.2228592E-04 -0.4704862E-03 -0.1223689E-18 0.4217761E-03 0.3778862E-03 -0.4941512E-19 0.3471442E-03 0.7226214E-03 0.3456071E-19 -0.1437462E-02 -0.4470993E-03 0.6938314E-18 0.4697931E-03 -0.1315513E-02 -0.6447101E-19 0.2144302E-03 0.3399163E-03 0.1437903E-18 0.4689402E-03 0.4847571E-03 -0.4637315E-19 0.3411379E-03 0.5962735E-03 0.2208359E-18 step in x-space 0.2543888E-03 0.8703167E-03 -0.1117484E-02 0.1638670E-02 -0.3772020E-03 0.1897068E-19 0.9029164E-03 0.5510505E-03 -0.5175880E-18 0.1042071E-03 -0.2504524E-03 0.6051751E-20 -0.3632572E-03 0.8373060E-03 -0.3444366E-19 0.3090314E-04 -0.1400525E-02 -0.5447338E-19 -0.6151858E-03 0.3100558E-02 0.4065324E-18 -0.1067934E-02 -0.2772124E-02 0.4761626E-19 0.1221140E-04 -0.7405897E-03 -0.1306655E-17 -0.4257912E-04 0.3227089E-03 0.1045408E-20 0.3632335E-04 0.3760779E-03 0.1086117E-18 -0.1260588E-02 -0.8847812E-03 0.2987086E-19 -0.1294586E-02 -0.1645407E-02 -0.1742412E-18 0.1754833E-02 -0.3318005E-03 -0.5973390E-18 -0.5963581E-03 0.3306206E-02 0.8559218E-19 -0.1127483E-02 -0.2535647E-02 -0.1715205E-18 -0.1309025E-02 -0.1130407E-02 0.2114875E-18 -0.1274099E-02 -0.1435320E-02 0.2829662E-19 current position in x-space 0.2687801E+01 0.2683832E+01 0.1067421E+01 0.2826768E+01 0.3070131E+01 0.3141593E+01 0.2647447E+01 0.2117479E+01 -0.2925108E-16 0.2075984E+01 0.2077295E+01 -0.3141593E+01 0.2650034E+01 0.2108417E+01 -0.3108154E-17 0.2074086E+01 0.2093142E+01 0.3141593E+01 0.2541251E+01 0.2206192E+01 -0.3141593E+01 0.2079911E+01 0.2001677E+01 0.1315655E-16 0.2685257E+01 0.2110603E+01 -0.1321543E-16 0.2074459E+01 0.2082610E+01 -0.3141593E+01 0.2076215E+01 0.2075407E+01 -0.3141593E+01 0.2072104E+01 0.2141231E+01 -0.2395656E-17 0.2072435E+01 0.2118340E+01 0.3141593E+01 0.2825990E+01 0.2147789E+01 -0.3141593E+01 0.2541270E+01 0.2205579E+01 -0.1000021E-16 0.2079905E+01 0.2001053E+01 0.3141593E+01 0.2072190E+01 0.2141791E+01 -0.7318243E-17 0.2072455E+01 0.2117668E+01 0.3141593E+01 information on convergence ========================== maximum step 0.00330621 convergence? 0.00300000 no average step 0.00014827 convergence? 0.00200000 yes maximum gradient 0.00350846 convergence? 0.00075000 no average gradient 0.00011103 convergence? 0.00050000 yes estimated energy lowering -0.2608903389E-04 linear search 8 function call 0 10 step 0.0000000E+00 function -0.3823082E+03 approximate derivative -0.2608903E-04 ======================================================================================================== *************** commence new calculation - point 11 at 445.01 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.422458 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.420683 ( 5) 3 61.095 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.496729 ( 6) 3 175.884 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.401447 ( 7) 4 121.354 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098619 ( 8) 4 119.006 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.402146 ( 9) 4 120.851 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097575 ( 10) 4 119.848 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344446 ( 11) 4 126.583 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.100076 ( 12) 4 114.529 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.420983 ( 13) 5 120.886 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.097734 ( 14) 5 119.343 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098705 ( 15) 14 118.934 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.095843 ( 16) 7 122.633 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.096000 ( 17) 7 121.278 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.496378 ( 18) 8 123.040 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344467 ( 19) 14 126.560 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.100042 ( 20) 14 114.507 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.095863 ( 21) 19 122.651 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.096022 ( 22) 19 121.251 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4224579 hessian 1.526425 b6 1.4206832 hessian 1.127488 b7 1.4967287 hessian 0.897078 b8 1.4014466 hessian 1.217173 b9 1.0986187 hessian 0.999791 b10 1.4021457 hessian 1.140678 b11 1.0975754 hessian 0.999582 b12 1.3444465 hessian 0.997443 b13 1.1000762 hessian 0.953603 b14 1.4209831 hessian 1.085805 b15 1.0977340 hessian 0.999484 b16 1.0987052 hessian 1.000560 b17 1.0958430 hessian 0.957347 b18 1.0960002 hessian 0.953928 b19 1.4963780 hessian 0.904587 b20 1.3444667 hessian 0.997532 b21 1.1000417 hessian 0.951389 b22 1.0958630 hessian 0.956759 b23 1.0960217 hessian 0.954686 a6 61.0947074 hessian 10.839137 a7 175.8839181 hessian 0.979710 a8 121.3541740 hessian 11.229537 a9 119.0058930 hessian 0.994651 a10 120.8513622 hessian 3.746792 a11 119.8479398 hessian 0.988622 a12 126.5831279 hessian 0.846233 a13 114.5288164 hessian 0.813214 a14 120.8862072 hessian 4.458657 a15 119.3432464 hessian 1.001797 a16 118.9336055 hessian 1.011988 a17 122.6327919 hessian 0.976712 a18 121.2776758 hessian 0.968554 a19 123.0402623 hessian 1.009898 a20 126.5597855 hessian 0.851947 a21 114.5066128 hessian 0.801346 a22 122.6508202 hessian 0.970328 a23 121.2511964 hessian 0.973224 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== -------------- final energies after 10 cycles at 469.84 seconds -------------- number of quadrature points 110030 integrated electron count 69.9999889165 relative error -0.16E-06 XC energy -46.7857631318 electronic energy -828.3119496203 nuclear energy 446.0037126958 total energy -382.3082369245 convergence on density 0.0000000628 linear search 8 function call 1 11 step 0.1000000E+01 function -0.3823082E+03 approximate derivative -0.2987461E-05 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0002049 -0.0004972 0.0000935 -0.0008621 0.0007176 0.0000319 0.0003781 -0.0000840 e/y -0.0001226 -0.0002701 0.0006416 -0.0000288 -0.0001925 -0.0000064 0.0000833 -0.0001552 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0002433 0.0002137 -0.0007491 -0.0000846 -0.0002177 -0.0000284 -0.0000637 0.0009268 e/y 0.0001114 -0.0002573 -0.0001371 0.0001100 -0.0000516 0.0001208 -0.0001933 -0.0000491 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0001915 -0.0001198 0.0000050 0.0000836 e/y 0.0000537 0.0002878 -0.0000947 0.0001506 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 -0.000001 ( 1) x 2 0.000000 ( 2) 1 -0.000361 ( 23) 1 c 3 0.000001 ( 3) 2 -0.000361 ( 24) 1 0.000000 ( 44) 0 2 c 4 -0.000179 ( 4) 3 0.000347 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.000373 ( 5) 3 0.000223 ( 26) 2 0.000000 ( 46) 0 4 c 4 -0.000553 ( 6) 3 0.000238 ( 27) 2 0.000000 ( 47) 0 5 c 5 -0.000718 ( 7) 4 0.000017 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000006 ( 8) 4 -0.000066 ( 29) 6 0.000000 ( 49) 0 7 c 6 -0.000011 ( 9) 4 0.000370 ( 30) 5 0.000000 ( 50) 0 8 h 6 0.000008 ( 10) 4 0.000366 ( 31) 5 0.000000 ( 51) 0 9 c 7 0.000126 ( 11) 4 -0.000016 ( 32) 5 0.000000 ( 52) 0 10 h 7 -0.000283 ( 12) 4 0.000372 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.000359 ( 13) 5 0.000156 ( 34) 4 0.000000 ( 54) 0 12 h 8 0.000129 ( 14) 5 -0.000106 ( 35) 4 0.000000 ( 55) 0 13 h 10 0.000051 ( 15) 14 -0.000452 ( 36) 8 0.000000 ( 56) 0 14 h 12 -0.000124 ( 16) 7 -0.000009 ( 37) 4 0.000000 ( 57) 0 15 h 12 -0.000168 ( 17) 7 0.000239 ( 38) 4 0.000000 ( 58) 0 16 c 14 -0.000782 ( 18) 8 -0.000234 ( 39) 5 0.000000 ( 59) 0 17 c 19 0.000136 ( 19) 14 -0.000279 ( 40) 8 0.000000 ( 60) 0 18 h 19 -0.000301 ( 20) 14 0.000170 ( 41) 8 0.000000 ( 61) 0 19 h 20 -0.000094 ( 21) 19 0.000028 ( 42) 14 0.000000 ( 62) 0 20 h 20 -0.000158 ( 22) 19 0.000144 ( 43) 14 0.000000 ( 63) 0 ======================================================================== ========================= linear search....complete....f= -0.3823082E+03 x= 0.1000000E+01 gradx= -0.5935032E-05 esth= 0.2310157E-04 ========================= ===================== force constant matrix ===================== 0.2046 0.3766 0.7036 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.5315 0.1620 2.3302 0.0091 0.0644 0.0000 0.2533 2.3665 0.0000 0.0004 0.0168 0.0000 2 0.1620 1.1153 0.9465 -0.0210 0.0610 0.0000 -0.0368 0.6845 0.0000 0.0006 0.0024 0.0000 3 2.3302 0.9465 10.9031 -0.0227 0.2143 0.0000 1.0046 9.7565 0.0000 -0.0023 0.0609 0.0000 4 0.0091 -0.0210 -0.0227 0.8595 0.0439 0.0000 -0.0507 -0.0266 0.0000 -0.0026 -0.0191 0.0000 5 0.0644 0.0610 0.2143 0.0439 0.9707 0.0000 0.0497 0.1865 0.0000 -0.0009 0.0124 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2533 -0.0368 1.0046 -0.0507 0.0497 0.0000 1.1925 1.2595 0.0000 -0.0007 0.0024 0.0000 8 2.3665 0.6845 9.7565 -0.0266 0.1865 0.0000 1.2595 11.2928 0.0000 -0.0038 0.0701 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 0.0004 0.0006 -0.0023 -0.0026 -0.0009 0.0000 -0.0007 -0.0038 0.0000 0.9998 0.0003 0.0000 11 0.0168 0.0024 0.0609 -0.0191 0.0124 0.0000 0.0024 0.0701 0.0000 0.0003 0.9947 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.2241 -0.0056 -0.7817 0.0091 0.0026 0.0000 -0.1876 -1.0144 0.0000 0.0016 -0.0090 0.0000 14 1.0570 0.6060 4.8164 -0.0244 0.1218 0.0000 0.2429 4.2206 0.0000 -0.0016 0.0291 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0054 0.0021 0.0073 0.0017 -0.0038 0.0000 0.0076 0.0140 0.0000 -0.0003 0.0013 0.0000 17 -0.0173 0.0239 -0.0474 0.0242 0.0021 0.0000 -0.0217 -0.0815 0.0000 0.0023 -0.0068 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0096 0.0160 -0.0035 0.0080 -0.0102 0.0000 0.0144 0.0066 0.0000 0.0001 -0.0001 0.0000 20 -0.0451 -0.0484 -0.0929 0.0324 -0.0328 0.0000 -0.0174 -0.1068 0.0000 -0.0030 0.0239 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0118 -0.0187 0.0751 0.0464 0.0169 0.0000 0.0101 0.0686 0.0000 0.0026 0.0024 0.0000 23 -0.0159 0.0080 -0.1596 -0.0456 0.0331 0.0000 -0.0224 -0.1048 0.0000 0.0038 -0.0318 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1817 -0.1462 -0.7542 0.0217 -0.0065 0.0000 -0.0194 -0.6041 0.0000 0.0013 -0.0018 0.0000 26 1.2585 0.2009 4.8799 0.0351 0.0499 0.0000 0.8821 5.6804 0.0000 -0.0017 0.0443 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0004 0.0085 -0.0162 0.0075 -0.0088 0.0000 0.0023 -0.0185 0.0000 -0.0002 0.0015 0.0000 29 0.0208 -0.0121 0.0392 -0.0134 -0.0027 0.0000 0.0274 0.0905 0.0000 -0.0009 0.0014 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0033 0.0075 -0.0106 0.0002 -0.0018 0.0000 -0.0088 -0.0293 0.0000 -0.0001 0.0000 0.0000 32 0.0296 -0.0369 0.0871 -0.0433 0.0211 0.0000 0.0332 0.1714 0.0000 -0.0006 -0.0046 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0079 -0.0078 0.0651 0.0550 0.0080 0.0000 0.0162 0.0613 0.0000 0.0026 0.0032 0.0000 35 -0.0145 -0.0093 0.0062 0.0477 -0.0014 0.0000 0.0122 0.0111 0.0000 0.0018 0.0040 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0123 -0.0139 0.0541 0.0490 0.0131 0.0000 0.0118 0.0539 0.0000 0.0028 0.0013 0.0000 38 -0.0131 0.0029 -0.0210 0.0552 -0.0042 0.0000 0.0160 -0.0042 0.0000 0.0027 -0.0003 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0449 -0.0238 0.1289 -0.1493 0.0537 0.0000 -0.0250 0.1466 0.0000 -0.0028 -0.0181 0.0000 41 -0.1104 -0.0036 -0.2406 0.0127 0.0302 0.0000 -0.1200 -0.4201 0.0000 0.0026 -0.0066 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0043 0.0131 -0.0284 0.0078 -0.0111 0.0000 0.0128 -0.0152 0.0000 0.0001 -0.0003 0.0000 44 -0.0205 -0.0462 0.0390 0.0183 -0.0158 0.0000 -0.0131 0.0103 0.0000 -0.0030 0.0229 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0124 -0.0179 0.0774 0.0466 0.0181 0.0000 0.0088 0.0669 0.0000 0.0027 0.0021 0.0000 47 -0.0158 0.0009 -0.1411 -0.0587 0.0437 0.0000 -0.0277 -0.0942 0.0000 0.0036 -0.0330 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 -0.0103 -0.0084 0.0507 0.0572 0.0059 0.0000 0.0169 0.0505 0.0000 0.0026 0.0034 0.0000 50 -0.0126 -0.0049 0.0177 0.0539 -0.0011 0.0000 0.0140 0.0198 0.0000 0.0022 0.0036 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0127 -0.0142 0.0508 0.0490 0.0126 0.0000 0.0117 0.0516 0.0000 0.0028 0.0013 0.0000 53 -0.0087 -0.0010 -0.0007 0.0475 -0.0009 0.0000 0.0174 0.0185 0.0000 0.0024 -0.0001 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 13 14 15 16 17 18 19 20 21 22 23 24 1 -0.2241 1.0570 0.0000 0.0054 -0.0173 0.0000 0.0096 -0.0451 0.0000 -0.0118 -0.0159 0.0000 2 -0.0056 0.6060 0.0000 0.0021 0.0239 0.0000 0.0160 -0.0484 0.0000 -0.0187 0.0080 0.0000 3 -0.7817 4.8164 0.0000 0.0073 -0.0474 0.0000 -0.0035 -0.0929 0.0000 0.0751 -0.1596 0.0000 4 0.0091 -0.0244 0.0000 0.0017 0.0242 0.0000 0.0080 0.0324 0.0000 0.0464 -0.0456 0.0000 5 0.0026 0.1218 0.0000 -0.0038 0.0021 0.0000 -0.0102 -0.0328 0.0000 0.0169 0.0331 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.1876 0.2429 0.0000 0.0076 -0.0217 0.0000 0.0144 -0.0174 0.0000 0.0101 -0.0224 0.0000 8 -1.0144 4.2206 0.0000 0.0140 -0.0815 0.0000 0.0066 -0.1068 0.0000 0.0686 -0.1048 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0016 -0.0016 0.0000 -0.0003 0.0023 0.0000 0.0001 -0.0030 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0.0064 0.0301 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0351 -0.0305 0.0000 -0.0370 -0.0292 0.0000 47 -0.0106 -0.0047 0.0000 -0.0197 -0.0285 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9640 -0.0319 0.0000 -0.0361 -0.0314 0.0000 50 -0.0319 0.9717 0.0000 -0.0313 -0.0276 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0361 -0.0313 0.0000 0.9626 -0.0312 0.0000 53 -0.0314 -0.0276 0.0000 -0.0312 0.9698 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ 0.037705 0.055484 -0.086724 -0.117954 0.094586 0.000000 -0.005221 0.030647 0.000000 0.008869 -0.075575 0.000000 -0.027895 0.078986 0.000000 0.013238 -0.150200 0.000000 -0.038259 0.435510 0.000000 -0.007347 -0.509184 0.000000 0.036712 -0.004791 0.000000 0.010296 0.025364 0.000000 0.002871 -0.031886 0.000000 -0.014994 0.008909 0.000000 -0.035441 -0.088843 0.000000 -0.105758 -0.031170 0.000000 -0.038109 0.436393 0.000000 -0.011582 -0.504282 0.000000 -0.016108 -0.009208 0.000000 -0.034317 -0.074516 0.000000 ******************************************************************************************************** control parameters for line search no. 9 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.1788470E-03 -0.3726271E-03 0.2225175E-03 -0.5527464E-03 0.2378166E-03 -0.1791045E-19 -0.7180764E-03 0.1686426E-04 -0.2203221E-18 -0.6460985E-05 -0.6626622E-04 -0.2552696E-20 -0.1141439E-04 0.3697490E-03 0.7216211E-19 0.7747314E-05 0.3656343E-03 -0.1950326E-19 0.1264089E-03 -0.1570067E-04 -0.6484980E-19 -0.2825956E-03 0.3718285E-03 -0.1802586E-19 -0.3592647E-03 0.1559236E-03 -0.2922349E-19 0.1290820E-03 -0.1055641E-03 -0.2686544E-19 0.5149840E-04 -0.4520611E-03 -0.7212161E-19 -0.1239880E-03 -0.9468881E-05 0.5101952E-20 -0.1676347E-03 0.2390334E-03 -0.6021309E-19 -0.7819379E-03 -0.2340479E-03 0.2277113E-18 0.1359402E-03 -0.2794149E-03 -0.4411132E-19 -0.3008750E-03 0.1701006E-03 -0.6193262E-19 -0.9385576E-04 0.2764699E-04 -0.7045271E-20 -0.1577139E-03 0.1437627E-03 -0.6576801E-19 step in x-space 0.2981628E-03 0.6990060E-03 -0.2121722E-03 0.9417680E-03 -0.3648535E-03 0.1518296E-19 0.9531666E-03 0.1703207E-03 0.6871640E-19 0.2657867E-04 0.3191056E-04 0.8032460E-20 -0.4439813E-05 0.1180644E-04 -0.8360397E-19 -0.9164629E-05 -0.6702996E-03 0.3443462E-19 -0.2605631E-03 0.6203252E-03 0.1119774E-20 0.1596664E-03 -0.9704495E-03 0.3970558E-19 0.3683586E-03 -0.4131224E-03 -0.2110243E-18 -0.1608008E-03 0.1708118E-03 -0.4477544E-22 -0.4916866E-04 0.5764435E-03 0.1987858E-19 -0.6789014E-04 -0.1329595E-03 -0.1098353E-19 -0.1973696E-04 -0.5769709E-03 0.9564795E-19 0.1225196E-02 0.2713787E-03 0.3788804E-20 -0.2695826E-03 0.9587248E-03 0.8465399E-19 0.1721689E-03 -0.6962493E-03 0.1446063E-19 -0.1110456E-03 -0.2222527E-03 0.5520896E-19 -0.2846475E-04 -0.4268881E-03 -0.3269783E-19 current position in x-space 0.2688056E+01 0.2684702E+01 0.1066304E+01 0.2828407E+01 0.3069753E+01 0.3141593E+01 0.2648350E+01 0.2118030E+01 -0.2976867E-16 0.2076088E+01 0.2077045E+01 -0.3141593E+01 0.2649671E+01 0.2109254E+01 -0.3142597E-17 0.2074117E+01 0.2091741E+01 0.3141593E+01 0.2540635E+01 0.2209292E+01 -0.3141593E+01 0.2078843E+01 0.1998905E+01 0.1320417E-16 0.2685269E+01 0.2109862E+01 -0.1452208E-16 0.2074416E+01 0.2082933E+01 -0.3141593E+01 0.2076252E+01 0.2075783E+01 -0.3141593E+01 0.2070843E+01 0.2140346E+01 -0.2365785E-17 0.2071140E+01 0.2116695E+01 0.3141593E+01 0.2827744E+01 0.2147458E+01 -0.3141593E+01 0.2540674E+01 0.2208885E+01 -0.9914621E-17 0.2078777E+01 0.1998517E+01 0.3141593E+01 0.2070881E+01 0.2140661E+01 -0.7106756E-17 0.2071181E+01 0.2116233E+01 0.3141593E+01 information on convergence ========================== maximum step 0.00122520 convergence? 0.00300000 yes average step 0.00005502 convergence? 0.00200000 yes maximum gradient 0.00078194 convergence? 0.00075000 no average gradient 0.00003226 convergence? 0.00050000 yes estimated energy lowering -0.4514072803E-05 linear search 9 function call 0 11 step 0.0000000E+00 function -0.3823082E+03 gradient -0.4514073E-05 ======================================================================================================== *************** commence new calculation - point 12 at 481.15 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.422616 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.421053 ( 5) 3 61.083 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.497227 ( 6) 3 175.863 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.401951 ( 7) 4 121.364 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098633 ( 8) 4 119.008 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.402143 ( 9) 4 120.852 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097571 ( 10) 4 119.810 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344309 ( 11) 4 126.619 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.100161 ( 12) 4 114.473 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.421178 ( 13) 5 120.863 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.097649 ( 14) 5 119.353 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098679 ( 15) 14 118.967 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.095807 ( 16) 7 122.625 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.095990 ( 17) 7 121.245 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.497026 ( 18) 8 123.056 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344324 ( 19) 14 126.615 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.100133 ( 20) 14 114.467 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.095804 ( 21) 19 122.638 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.096007 ( 22) 19 121.227 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4226157 hessian 1.531451 b6 1.4210531 hessian 1.115276 b7 1.4972270 hessian 0.859505 b8 1.4019510 hessian 1.192497 b9 1.0986328 hessian 0.999784 b10 1.4021433 hessian 1.140953 b11 1.0975705 hessian 0.999576 b12 1.3443086 hessian 0.994810 b13 1.1001607 hessian 0.963596 b14 1.4211781 hessian 1.075152 b15 1.0976489 hessian 0.998592 b16 1.0986791 hessian 1.000584 b17 1.0958071 hessian 0.965307 b18 1.0959897 hessian 0.962457 b19 1.4970263 hessian 0.846707 b20 1.3443240 hessian 0.994603 b21 1.1001328 hessian 0.962802 b22 1.0958043 hessian 0.964046 b23 1.0960066 hessian 0.962573 a6 61.0825508 hessian 10.903064 a7 175.8630135 hessian 0.970718 a8 121.3639326 hessian 11.292812 a9 119.0077214 hessian 0.994671 a10 120.8520386 hessian 3.725855 a11 119.8095345 hessian 0.978597 a12 126.6186699 hessian 0.856615 a13 114.4732137 hessian 0.801893 a14 120.8625370 hessian 4.472596 a15 119.3530332 hessian 1.001631 a16 118.9666333 hessian 1.003520 a17 122.6251738 hessian 0.978684 a18 121.2446178 hessian 0.960142 a19 123.0558112 hessian 1.004488 a20 126.6147164 hessian 0.838878 a21 114.4667207 hessian 0.798348 a22 122.6380861 hessian 0.971689 a23 121.2267375 hessian 0.969756 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the x axis has been performed in order to align the axes with those of the previous point ************************************************************ -------------- final energies after 10 cycles at 505.94 seconds -------------- number of quadrature points 110032 integrated electron count 69.9999842886 relative error -0.22E-06 XC energy -46.7851509881 electronic energy -828.2323827239 nuclear energy 445.9241437609 total energy -382.3082389629 convergence on density 0.0000000230 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0002264 -0.0002561 -0.0000042 -0.0003442 0.0002187 0.0000297 0.0001431 -0.0000587 e/y -0.0000425 -0.0000155 0.0001774 0.0000015 -0.0000799 -0.0000038 0.0001093 -0.0000815 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0002257 0.0001387 -0.0002751 -0.0000161 -0.0001290 -0.0000783 -0.0001163 0.0004249 e/y 0.0001181 -0.0002057 -0.0001764 0.0000761 -0.0000294 0.0001415 -0.0001312 -0.0000191 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0002084 -0.0001117 0.0000667 0.0001247 e/y -0.0000303 0.0002284 -0.0001393 0.0001028 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) x 2 0.000000 ( 2) 1 -0.000361 ( 23) 1 c 3 0.000001 ( 3) 2 -0.000361 ( 24) 1 0.000000 ( 44) 0 2 c 4 -0.000025 ( 4) 3 -0.000131 ( 25) 2 0.000000 ( 45) 0 3 c 4 -0.000087 ( 5) 3 -0.000500 ( 26) 2 0.000000 ( 46) 0 4 c 4 -0.000188 ( 6) 3 -0.000009 ( 27) 2 0.000000 ( 47) 0 5 c 5 -0.000261 ( 7) 4 -0.000322 ( 28) 6 0.000000 ( 48) 0 6 h 5 -0.000004 ( 8) 4 -0.000062 ( 29) 6 0.000000 ( 49) 0 7 c 6 0.000033 ( 9) 4 -0.000028 ( 30) 5 0.000000 ( 50) 0 8 h 6 -0.000008 ( 10) 4 0.000207 ( 31) 5 0.000000 ( 51) 0 9 c 7 -0.000018 ( 11) 4 0.000160 ( 32) 5 0.000000 ( 52) 0 10 h 7 -0.000222 ( 12) 4 0.000230 ( 33) 5 0.000000 ( 53) 0 11 c 8 -0.000055 ( 13) 5 -0.000197 ( 34) 4 0.000000 ( 54) 0 12 h 8 0.000053 ( 14) 5 -0.000118 ( 35) 4 0.000000 ( 55) 0 13 h 10 0.000029 ( 15) 14 -0.000268 ( 36) 8 0.000000 ( 56) 0 14 h 12 -0.000154 ( 16) 7 -0.000102 ( 37) 4 0.000000 ( 57) 0 15 h 12 -0.000172 ( 17) 7 0.000070 ( 38) 4 0.000000 ( 58) 0 16 c 14 -0.000327 ( 18) 8 0.000014 ( 39) 5 0.000000 ( 59) 0 17 c 19 -0.000009 ( 19) 14 0.000081 ( 40) 8 0.000000 ( 60) 0 18 h 19 -0.000241 ( 20) 14 0.000169 ( 41) 8 0.000000 ( 61) 0 19 h 20 -0.000150 ( 21) 19 -0.000080 ( 42) 14 0.000000 ( 62) 0 20 h 20 -0.000162 ( 22) 19 0.000013 ( 43) 14 0.000000 ( 63) 0 ======================================================================== linear search 9 function call 1 12 step 0.1000000E+01 function -0.3823082E+03 gradient -0.1313725E-05 ========================= linear search....complete....f= -0.3823082E+03 x= 0.1000000E+01 gradx= -0.1313725E-05 esth= 0.3200348E-05 ========================= ===================== force constant matrix ===================== 0.2043 0.3568 0.5247 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1 2 3 4 5 6 7 8 9 10 11 12 1 1.5317 0.1610 2.3043 0.0047 0.0619 0.0000 0.2468 2.3508 0.0000 0.0003 0.0144 0.0000 2 0.1610 1.1101 0.9003 -0.0340 0.0586 0.0000 -0.0552 0.6556 0.0000 0.0003 -0.0027 0.0000 3 2.3043 0.9003 11.0553 -0.0778 0.2583 0.0000 0.9367 9.8322 0.0000 -0.0026 0.0632 0.0000 4 0.0047 -0.0340 -0.0778 0.8334 0.0450 0.0000 -0.0865 -0.0631 0.0000 -0.0031 -0.0267 0.0000 5 0.0619 0.0586 0.2583 0.0450 0.9772 0.0000 0.0523 0.2117 0.0000 -0.0008 0.0155 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.2468 -0.0552 0.9367 -0.0865 0.0523 0.0000 1.1437 1.2138 0.0000 -0.0014 -0.0075 0.0000 8 2.3508 0.6556 9.8322 -0.0631 0.2117 0.0000 1.2138 11.3287 0.0000 -0.0041 0.0699 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 10 0.0003 0.0003 -0.0026 -0.0031 -0.0008 0.0000 -0.0014 -0.0041 0.0000 0.9998 0.0002 0.0000 11 0.0144 -0.0027 0.0632 -0.0267 0.0155 0.0000 -0.0075 0.0699 0.0000 0.0002 0.9937 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13 -0.2224 -0.0025 -0.7912 0.0128 -0.0002 0.0000 -0.1830 -1.0191 0.0000 0.0016 -0.0091 0.0000 14 1.0525 0.6010 4.8880 -0.0244 0.1329 0.0000 0.2449 4.2613 0.0000 -0.0014 0.0339 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0049 0.0013 0.0106 0.0008 -0.0030 0.0000 0.0066 0.0157 0.0000 -0.0003 0.0014 0.0000 17 -0.0104 0.0400 -0.0298 0.0510 -0.0050 0.0000 0.0139 -0.0661 0.0000 0.0027 -0.0016 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0077 0.0136 0.0229 0.0070 -0.0057 0.0000 0.0139 0.0214 0.0000 0.0001 0.0015 0.0000 20 -0.0373 -0.0339 -0.1318 0.0505 -0.0455 0.0000 0.0053 -0.1254 0.0000 -0.0029 0.0239 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0201 -0.0366 0.0754 0.0187 0.0271 0.0000 -0.0262 0.0633 0.0000 0.0023 -0.0017 0.0000 23 -0.0079 0.0261 -0.1460 -0.0162 0.0244 0.0000 0.0165 -0.0913 0.0000 0.0042 -0.0265 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.1813 -0.1486 -0.8053 0.0124 -0.0110 0.0000 -0.0330 -0.6350 0.0000 0.0010 -0.0066 0.0000 26 1.2477 0.1822 4.9518 0.0140 0.0688 0.0000 0.8565 5.7172 0.0000 -0.0018 0.0461 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0019 0.0123 -0.0053 0.0146 -0.0097 0.0000 0.0119 -0.0109 0.0000 -0.0001 0.0033 0.0000 29 0.0160 -0.0220 0.0473 -0.0278 0.0038 0.0000 0.0088 0.0923 0.0000 -0.0011 -0.0002 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0023 0.0098 -0.0082 0.0039 -0.0028 0.0000 -0.0038 -0.0271 0.0000 0.0000 0.0008 0.0000 32 0.0205 -0.0577 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0.8622 0.0000 -0.0176 0.1811 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46 -0.0483 -0.0201 0.0000 0.0085 -0.0529 0.0000 0.0144 -0.0176 0.0000 0.9439 -0.0026 0.0000 47 -0.0141 -0.0412 0.0000 -0.0306 -0.0099 0.0000 -0.0169 0.1811 0.0000 -0.0026 0.7919 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 49 -0.0395 -0.0280 0.0000 0.0390 -0.0422 0.0000 0.0085 -0.0087 0.0000 -0.0424 -0.0071 0.0000 50 -0.0302 -0.0273 0.0000 0.0478 -0.0309 0.0000 0.0052 -0.0060 0.0000 -0.0307 -0.0057 0.0000 51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 -0.0433 -0.0267 0.0000 0.0264 -0.0467 0.0000 0.0098 -0.0037 0.0000 -0.0476 -0.0138 0.0000 53 -0.0258 -0.0355 0.0000 0.0584 -0.0254 0.0000 -0.0012 0.0243 0.0000 -0.0221 -0.0338 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0001 1.0018 1.0103 1.0683 3.0494 26.8406 49 50 51 52 53 54 1 -0.0167 -0.0166 0.0000 -0.0192 -0.0093 0.0000 2 -0.0211 -0.0122 0.0000 -0.0276 -0.0009 0.0000 3 0.0679 0.0405 0.0000 0.0594 0.0218 0.0000 4 0.0393 0.0451 0.0000 0.0293 0.0502 0.0000 5 0.0151 0.0057 0.0000 0.0212 0.0016 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0060 0.0031 0.0000 -0.0139 0.0216 0.0000 8 0.0567 0.0310 0.0000 0.0525 0.0318 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0024 0.0021 0.0000 0.0025 0.0025 0.0000 11 0.0019 0.0039 0.0000 -0.0010 0.0018 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0200 -0.0143 0.0000 -0.0217 -0.0157 0.0000 14 0.0343 0.0206 0.0000 0.0310 0.0095 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0034 0.0023 0.0000 0.0040 0.0024 0.0000 17 -0.0157 -0.0181 0.0000 -0.0141 -0.0329 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0084 0.0053 0.0000 0.0095 -0.0010 0.0000 20 -0.0041 -0.0047 0.0000 0.0035 0.0200 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0417 -0.0304 0.0000 -0.0464 -0.0220 0.0000 23 -0.0048 -0.0062 0.0000 -0.0095 -0.0389 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 -0.0347 -0.0246 0.0000 -0.0364 -0.0110 0.0000 26 0.0272 0.0097 0.0000 0.0299 0.0098 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0043 0.0015 0.0000 0.0063 -0.0013 0.0000 29 0.0113 0.0117 0.0000 0.0101 0.0150 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0020 0.0009 0.0000 0.0026 -0.0003 0.0000 32 0.0059 0.0129 0.0000 -0.0007 0.0218 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 -0.0374 -0.0296 0.0000 -0.0400 -0.0256 0.0000 35 -0.0263 -0.0213 0.0000 -0.0273 -0.0188 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 -0.0395 -0.0302 0.0000 -0.0433 -0.0258 0.0000 38 -0.0280 -0.0273 0.0000 -0.0267 -0.0355 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0390 0.0478 0.0000 0.0264 0.0584 0.0000 41 -0.0422 -0.0309 0.0000 -0.0467 -0.0254 0.0000 42 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0085 0.0052 0.0000 0.0098 -0.0012 0.0000 44 -0.0087 -0.0060 0.0000 -0.0037 0.0243 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0424 -0.0307 0.0000 -0.0476 -0.0221 0.0000 47 -0.0071 -0.0057 0.0000 -0.0138 -0.0338 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.9631 -0.0295 0.0000 -0.0393 -0.0261 0.0000 50 -0.0295 0.9751 0.0000 -0.0302 -0.0241 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52 -0.0393 -0.0302 0.0000 0.9571 -0.0260 0.0000 53 -0.0261 -0.0241 0.0000 -0.0260 0.9705 0.0000 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 ------------------ lowest eigenvector ------------------ 0.031469 0.069012 -0.070266 -0.087296 0.086914 0.000000 0.023025 0.022692 0.000000 0.009240 -0.066407 0.000000 -0.024833 0.070146 0.000000 0.013249 -0.173853 0.000000 -0.038155 0.416086 0.000000 0.020177 -0.530638 0.000000 0.045720 -0.013202 0.000000 0.002977 0.039111 0.000000 -0.000557 0.002020 0.000000 0.003077 0.021185 0.000000 -0.014067 -0.098239 0.000000 -0.059338 -0.026474 0.000000 -0.038991 0.425930 0.000000 0.018331 -0.518069 0.000000 0.001472 -0.000052 0.000000 -0.014243 -0.076685 0.000000 ******************************************************************************************************** control parameters for line search no. 10 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.2519008E-04 -0.8665817E-04 -0.5001779E-03 -0.1881371E-03 -0.8698448E-05 0.1079652E-20 -0.2605679E-03 -0.3221458E-03 -0.2891810E-18 -0.3861154E-05 -0.6170668E-04 0.3654536E-20 0.3323082E-04 -0.2778120E-04 0.6231022E-19 -0.8446330E-05 0.2074630E-03 0.1186152E-19 -0.1798153E-04 0.1602119E-03 0.3111626E-19 -0.2219956E-03 0.2303728E-03 -0.2166289E-19 -0.5468094E-04 -0.1969363E-03 0.5028144E-20 0.5292469E-04 -0.1181337E-03 -0.6109424E-20 0.2923941E-04 -0.2679232E-03 -0.7721597E-19 -0.1539443E-03 -0.1022216E-03 0.1831352E-19 -0.1720177E-03 0.7010700E-04 -0.1811142E-19 -0.3267480E-03 0.1370827E-04 0.2569576E-18 -0.8623572E-05 0.8131530E-04 -0.4136068E-19 -0.2409503E-03 0.1685552E-03 -0.5464531E-19 -0.1495738E-03 -0.7965865E-04 -0.2302523E-20 -0.1615020E-03 0.1271715E-04 -0.1076414E-18 step in x-space 0.2042217E-05 0.2905325E-03 0.1268872E-03 0.4947930E-03 -0.1319051E-03 -0.1186021E-19 0.4982867E-03 -0.4327084E-04 0.4265082E-18 0.1067107E-04 0.9144548E-04 -0.6858232E-20 0.2579244E-04 -0.9174562E-04 -0.1221724E-18 0.1487980E-05 -0.4121079E-03 -0.3181152E-19 -0.5474730E-04 -0.2697099E-04 -0.6196339E-19 0.3270049E-03 -0.5035342E-03 0.3991733E-19 0.1801726E-03 -0.1682338E-03 -0.5610743E-19 -0.1092849E-03 0.1842837E-03 0.8373303E-21 -0.4664563E-04 0.4744382E-03 0.8534360E-19 0.1794322E-03 0.1045686E-03 -0.2987213E-19 0.2202861E-03 -0.2290012E-03 -0.5002598E-20 0.7251381E-03 0.9939394E-04 -0.3352237E-18 -0.6733066E-04 0.1422674E-03 0.8358430E-19 0.3545325E-03 -0.3626401E-03 0.3042361E-19 0.1647021E-03 0.5151925E-04 0.1994691E-19 0.2047711E-03 -0.1195207E-03 0.8231288E-19 current position in x-space 0.2688354E+01 0.2685401E+01 0.1066092E+01 0.2829349E+01 0.3069389E+01 0.3141593E+01 0.2649303E+01 0.2118200E+01 -0.2969995E-16 0.2076115E+01 0.2077077E+01 -0.3141593E+01 0.2649667E+01 0.2109266E+01 -0.3226201E-17 0.2074108E+01 0.2091071E+01 0.3141593E+01 0.2540375E+01 0.2209913E+01 -0.3141593E+01 0.2079002E+01 0.1997934E+01 0.1324387E-16 0.2685637E+01 0.2109449E+01 -0.1473310E-16 0.2074256E+01 0.2083103E+01 -0.3141593E+01 0.2076203E+01 0.2076359E+01 -0.3141593E+01 0.2070775E+01 0.2140213E+01 -0.2376768E-17 0.2071120E+01 0.2116118E+01 0.3141593E+01 0.2828970E+01 0.2147729E+01 -0.3141593E+01 0.2540404E+01 0.2209844E+01 -0.9829967E-17 0.2078949E+01 0.1997821E+01 0.3141593E+01 0.2070770E+01 0.2140438E+01 -0.7051547E-17 0.2071152E+01 0.2115806E+01 0.3141593E+01 information on convergence ========================== maximum step 0.00072514 convergence? 0.00300000 yes average step 0.00002955 convergence? 0.00200000 yes maximum gradient 0.00050018 convergence? 0.00075000 yes average gradient 0.00001940 convergence? 0.00050000 yes estimated energy lowering -0.1234569110E-05 ********************** optimization converged ********************** end of optimization at 517.34 seconds 1 ================================================================================================================= s u m m a r y o f s e a r c h i n f o r m a t i o n ================================================================================================================= line function gradient function value position gmax grms comments searches calls calls ================================================================================================================= 0 1 1 -0.3822930397E+03 0.00000E+00 0.12638E+00 0.38451E-02 Initialisation 1 2 1 -0.3821570964E+03 0.10000E+01 0.12638E+00 0.38451E-02 Line search for minimum 1 3 2 -0.3822925706E+03 0.12039E+00 0.22767E+00 0.63957E-02 Line search for minimum 2 4 3 -0.3823041719E+03 0.10000E+01 0.36283E-01 0.13511E-02 Line search for minimum 3 5 3 -0.3823049717E+03 0.10000E+01 0.36283E-01 0.13511E-02 Line search for minimum 3 6 4 -0.3823059714E+03 0.57429E+00 0.36352E-01 0.11837E-02 Line search for minimum 4 7 5 -0.3823075898E+03 0.10000E+01 0.30014E-01 0.91746E-03 Line search for minimum 5 8 6 -0.3823080067E+03 0.10000E+01 0.42329E-02 0.22219E-03 Line search for minimum 6 9 7 -0.3823081800E+03 0.10000E+01 0.57915E-02 0.18976E-03 Line search for minimum 7 10 8 -0.3823082224E+03 0.10000E+01 0.35085E-02 0.11103E-03 Line search for minimum 8 11 9 -0.3823082369E+03 0.10000E+01 0.78194E-03 0.32256E-04 Line search for minimum 9 12 10 -0.3823082390E+03 0.10000E+01 0.50018E-03 0.19400E-04 Line search for minimum ================================================================================================================= ********************** geometry of last point ********************** =============================== bond lengths in bohr (angstrom) =============================== 1--2 2.6883538 1--3 2.6854010 1--4 2.8293488 2--5 2.6493032 2--6 2.0761149 3--7 2.6496667 3--8 2.0741075 (1.4226157) (1.4210531) (1.4972270) (1.4019510) (1.0986328) (1.4021433) (1.0975705) 4--9 2.5403749 4-10 2.0790023 5-11 2.6856371 5-12 2.0742556 7-11 2.6879064 7-13 2.0762025 9-14 2.0707751 (1.3443086) (1.1001607) (1.4211781) (1.0976489) (1.4223789) (1.0986791) (1.0958071) 9-15 2.0711202 11-16 2.8289696 16-17 2.5404041 16-18 2.0789495 17-19 2.0707698 17-20 2.0711522 (1.0959897) (1.4970263) (1.3443240) (1.1001328) (1.0958043) (1.0960066) =========== bond angles =========== 1--2--5 121.363933 1--2--6 119.007721 1--3--7 120.852039 1--3--8 119.809534 1--4--9 126.618670 1--4-10 114.473214 2--1--3 117.776820 2--1--4 119.168744 2--5-11 120.862537 2--5-12 119.353033 3--1--4 123.054436 3--7-11 121.374209 3--7-13 119.659157 4--9-14 122.625174 4--9-15 121.244618 5--2--6 119.628346 5-11--7 117.770462 5-11-16 123.055811 7--3--8 119.338427 7-11-16 119.173726 9--4-10 118.908116 11--5-12 119.784430 11--7-13 118.966633 11-16-17 126.614716 11-16-18 114.466721 14--9-15 116.130208 16-17-19 122.638086 16-17-20 121.226737 17-16-18 118.918563 19-17-20 116.135176 =============== dihedral angles =============== 3--1--2--5 0.000000 3--1--2--6 180.000000 4--1--2--5 180.000000 4--1--2--6 0.000000 2--1--3--7 0.000000 2--1--3--8 180.000000 4--1--3--7 180.000000 4--1--3--8 0.000000 2--1--4--9 -180.000000 2--1--4-10 0.000000 3--1--4--9 0.000000 3--1--4-10 -180.000000 1--2--5-11 0.000000 1--2--5-12 180.000000 6--2--5-11 -180.000000 6--2--5-12 0.000000 1--3--7-11 0.000000 1--3--7-13 180.000000 8--3--7-11 180.000000 8--3--7-13 0.000000 1--4--9-14 0.000000 1--4--9-15 -180.000000 10--4--9-14 180.000000 10--4--9-15 0.000000 2--5-11--7 0.000000 2--5-11-16 -180.000000 12--5-11--7 -180.000000 12--5-11-16 0.000000 3--7-11--5 0.000000 3--7-11-16 180.000000 13--7-11--5 -180.000000 13--7-11-16 0.000000 5-11-16-17 0.000000 5-11-16-18 180.000000 7-11-16-17 180.000000 7-11-16-18 0.000000 11-16-17-19 0.000000 11-16-17-20 -180.000000 18-16-17-19 -180.000000 18-16-17-20 0.000000 ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 0.529177 ( 1) 3 x 2 0.529177 ( 2) 1 90.000 ( 23) 4 1 c 3 1.915694 ( 3) 2 53.745 ( 24) 1 0.000 ( 44) 0 5 2 c 4 1.422616 ( 4) 3 56.694 ( 25) 2 180.000 ( 45) 0 6 3 c 4 1.421053 ( 5) 3 61.083 ( 26) 2 0.000 ( 46) 0 7 4 c 4 1.497227 ( 6) 3 175.863 ( 27) 2 180.000 ( 47) 0 8 5 c 5 1.401951 ( 7) 4 121.364 ( 28) 6 0.000 ( 48) 0 9 6 h 5 1.098633 ( 8) 4 119.008 ( 29) 6 -180.000 ( 49) 0 10 7 c 6 1.402143 ( 9) 4 120.852 ( 30) 5 0.000 ( 50) 0 11 8 h 6 1.097571 ( 10) 4 119.810 ( 31) 5 180.000 ( 51) 0 12 9 c 7 1.344309 ( 11) 4 126.619 ( 32) 5 -180.000 ( 52) 0 13 10 h 7 1.100161 ( 12) 4 114.473 ( 33) 5 0.000 ( 53) 0 14 11 c 8 1.421178 ( 13) 5 120.863 ( 34) 4 0.000 ( 54) 0 15 12 h 8 1.097649 ( 14) 5 119.353 ( 35) 4 -180.000 ( 55) 0 16 13 h 10 1.098679 ( 15) 14 118.967 ( 36) 8 -180.000 ( 56) 0 17 14 h 12 1.095807 ( 16) 7 122.625 ( 37) 4 0.000 ( 57) 0 18 15 h 12 1.095990 ( 17) 7 121.245 ( 38) 4 180.000 ( 58) 0 19 16 c 14 1.497026 ( 18) 8 123.056 ( 39) 5 -180.000 ( 59) 0 20 17 c 19 1.344324 ( 19) 14 126.615 ( 40) 8 0.000 ( 60) 0 21 18 h 19 1.100133 ( 20) 14 114.467 ( 41) 8 180.000 ( 61) 0 22 19 h 20 1.095804 ( 21) 19 122.638 ( 42) 14 0.000 ( 62) 0 23 20 h 20 1.096007 ( 22) 19 121.227 ( 43) 14 180.000 ( 63) 0 ======================================================================== =============================================== variable value hessian =============================================== b5 1.4226157 hessian 1.531742 b6 1.4210531 hessian 1.110070 b7 1.4972270 hessian 0.833361 b8 1.4019510 hessian 1.143673 b9 1.0986328 hessian 0.999777 b10 1.4021433 hessian 1.141547 b11 1.0975705 hessian 0.999645 b12 1.3443086 hessian 0.997784 b13 1.1001607 hessian 0.947052 b14 1.4211781 hessian 1.075547 b15 1.0976489 hessian 0.996713 b16 1.0986791 hessian 1.000151 b17 1.0958071 hessian 0.962182 b18 1.0959897 hessian 0.956238 b19 1.4970263 hessian 0.776000 b20 1.3443240 hessian 0.997039 b21 1.1001328 hessian 0.943870 b22 1.0958043 hessian 0.963065 b23 1.0960066 hessian 0.957067 a6 61.0825508 hessian 11.055293 a7 175.8630135 hessian 0.977178 a8 121.3639326 hessian 11.328660 a9 119.0077214 hessian 0.993705 a10 120.8520386 hessian 3.744948 a11 119.8095345 hessian 0.956798 a12 126.6186699 hessian 0.866229 a13 114.4732137 hessian 0.777518 a14 120.8625370 hessian 4.506116 a15 119.3530332 hessian 0.999212 a16 118.9666333 hessian 0.968843 a17 122.6251738 hessian 0.981352 a18 121.2446178 hessian 0.956401 a19 123.0558112 hessian 1.011533 a20 126.6147164 hessian 0.862243 a21 114.4667207 hessian 0.791939 a22 122.6380861 hessian 0.975117 a23 121.2267375 hessian 0.970544 p7 180.0000000 hessian 1.000000 p8 0.0000000 hessian 1.000000 p9 -180.0000000 hessian 1.000000 p10 0.0000000 hessian 1.000000 p11 180.0000000 hessian 1.000000 p12 -180.0000000 hessian 1.000000 p13 0.0000000 hessian 1.000000 p14 0.0000000 hessian 1.000000 p15 -180.0000000 hessian 1.000000 p16 -180.0000000 hessian 1.000000 p17 0.0000000 hessian 1.000000 p18 180.0000000 hessian 1.000000 p19 -180.0000000 hessian 1.000000 p20 0.0000000 hessian 1.000000 p21 180.0000000 hessian 1.000000 p22 0.0000000 hessian 1.000000 p23 180.0000000 hessian 1.000000 =============================================== ************************************************************ a rotation of 180 degrees around the x axis has been performed in order to align the axes with those of the previous point ************************************************************ =================== nuclear coordinates =================== x y z chg tag ============================================================ 2.3537858 1.3499051 0.0000000 6.00 c1 0.0003003 2.6492712 0.0000000 6.00 c 2.3009962 -1.3349770 0.0000000 6.00 c 4.7550908 2.8462169 0.0000000 6.00 c -2.3002149 1.3353316 0.0000000 6.00 c -0.0034865 4.7253826 0.0000000 1.00 h 0.0000000 -2.6488073 0.0000000 6.00 c 4.0800468 -2.4012325 0.0000000 1.00 h 7.1194586 1.9170937 0.0000000 6.00 c 4.4853517 4.9076463 0.0000000 1.00 h -2.3531634 -1.3497836 0.0000000 6.00 c -4.0797984 2.4009858 0.0000000 1.00 h 0.0024093 -4.7250085 0.0000000 1.00 h 7.5206774 -0.1144409 0.0000000 1.00 h 8.7669339 3.1722288 0.0000000 1.00 h -4.7541965 -2.8458146 0.0000000 6.00 c -7.1184962 -1.9164386 0.0000000 6.00 c -4.4842995 -4.9071701 0.0000000 1.00 h -7.5199638 0.1150415 0.0000000 1.00 h -8.7657338 -3.1719384 0.0000000 1.00 h ============================================================ ======================================================================================================== divinylbenzene optimisiation ================================================================================ nuclear energy = 445.924143760924 electronic energy = -828.232382723852 total energy = -382.308238962928 ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 1 -10.02025547 -272.6677 2.0000 2 1 -10.02019755 -272.6661 2.0000 3 1 -10.00811049 -272.3372 2.0000 4 1 -10.00810710 -272.3371 2.0000 5 1 -10.00680451 -272.3017 2.0000 6 1 -10.00679120 -272.3013 2.0000 7 1 -10.00605398 -272.2812 2.0000 8 1 -10.00591675 -272.2775 2.0000 9 1 -9.99231328 -271.9073 2.0000 10 1 -9.99230828 -271.9072 2.0000 11 1 -0.80955887 -22.0294 2.0000 12 1 -0.75405569 -20.5191 2.0000 13 1 -0.71801170 -19.5383 2.0000 14 1 -0.69981113 -19.0430 2.0000 15 1 -0.66754416 -18.1650 2.0000 16 1 -0.58877847 -16.0216 2.0000 17 1 -0.55893677 -15.2096 2.0000 18 1 -0.53171970 -14.4690 2.0000 19 1 -0.51021368 -13.8838 2.0000 20 1 -0.45750740 -12.4495 2.0000 21 1 -0.43946404 -11.9585 2.0000 22 1 -0.41058556 -11.1727 2.0000 23 1 -0.39800649 -10.8304 2.0000 24 1 -0.39610530 -10.7787 2.0000 25 1 -0.37396703 -10.1763 2.0000 26 1 -0.35114427 -9.5552 2.0000 27 1 -0.34728281 -9.4501 2.0000 28 2 -0.32456092 -8.8318 2.0000 29 1 -0.31134408 -8.4722 2.0000 30 1 -0.29284746 -7.9689 2.0000 31 1 -0.28748493 -7.8229 2.0000 32 2 -0.26360905 -7.1732 2.0000 33 2 -0.21245126 -5.7811 2.0000 34 2 -0.19507859 -5.3084 2.0000 35 2 -0.15305858 -4.1650 2.0000 36 2 0.03734021 1.0161 0.0000 37 2 0.09039402 2.4598 0.0000 38 2 0.11059006 3.0093 0.0000 39 2 0.18225964 4.9596 0.0000 40 2 0.27257442 7.4172 0.0000 41 1 0.33238773 9.0448 0.0000 42 1 0.34088665 9.2761 0.0000 43 1 0.37953186 10.3277 0.0000 44 1 0.38166249 10.3857 0.0000 45 1 0.41109366 11.1865 0.0000 46 1 0.41209487 11.2138 0.0000 47 1 0.42695614 11.6182 0.0000 48 1 0.43978235 11.9672 0.0000 49 1 0.45288464 12.3237 0.0000 50 1 0.47836780 13.0172 0.0000 51 1 0.52632191 14.3221 0.0000 52 1 0.54575868 14.8510 0.0000 53 1 0.57605452 15.6754 0.0000 54 1 0.59960818 16.3163 0.0000 55 1 0.62524863 17.0140 0.0000 56 1 0.63989561 17.4126 0.0000 57 1 0.68293690 18.5838 0.0000 58 1 0.71719153 19.5160 0.0000 59 1 0.77961081 21.2145 0.0000 60 1 0.79472310 21.6257 0.0000 ======================================================== vectors restored from section 1 ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 517.34 seconds dipole moments nuclear electronic total x 0.0235022 -0.0236185 -0.0001163 y 0.0134791 -0.0134930 -0.0000140 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0001171 (a.u.) 0.0002976 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99065 1.98480 2 1 c s 1.14596 1.04725 3 1 c x 0.93393 0.98116 4 1 c y 0.94059 0.99066 5 1 c z 0.99335 0.99244 6 2 c s 1.99080 1.98530 7 2 c s 1.16015 1.04656 8 2 c x 0.94387 0.99956 9 2 c y 0.98041 1.01079 10 2 c z 1.00136 1.00169 11 3 c s 1.99077 1.98525 12 3 c s 1.15777 1.04397 13 3 c x 0.97525 1.01235 14 3 c y 0.95233 1.00123 15 3 c z 1.00107 1.00147 16 4 c s 1.99088 1.98539 17 4 c s 1.16267 1.04778 18 4 c x 0.94618 1.00014 19 4 c y 0.97862 1.00823 20 4 c z 0.99809 0.99746 21 5 c s 1.99077 1.98525 22 5 c s 1.15777 1.04398 23 5 c x 0.97527 1.01237 24 5 c y 0.95233 1.00123 25 5 c z 1.00101 1.00141 26 6 h s 0.92230 0.95804 27 7 c s 1.99080 1.98530 28 7 c s 1.16015 1.04657 29 7 c x 0.94388 0.99957 30 7 c y 0.98040 1.01078 31 7 c z 1.00132 1.00165 32 8 h s 0.92074 0.95629 33 9 c s 1.99097 1.98569 34 9 c s 1.17792 1.04729 35 9 c x 0.97988 1.02637 36 9 c y 0.99993 1.02529 37 9 c z 1.00617 1.00699 38 10 h s 0.92310 0.95882 39 11 c s 1.99065 1.98480 40 11 c s 1.14588 1.04717 41 11 c x 0.93401 0.98125 42 11 c y 0.94062 0.99068 43 11 c z 0.99335 0.99244 44 12 h s 0.92077 0.95631 45 13 h s 0.92233 0.95806 46 14 h s 0.92367 0.95682 47 15 h s 0.92061 0.95493 48 16 c s 1.99088 1.98539 49 16 c s 1.16263 1.04772 50 16 c x 0.94621 1.00016 51 16 c y 0.97863 1.00825 52 16 c z 0.99811 0.99748 53 17 c s 1.99097 1.98568 54 17 c s 1.17793 1.04730 55 17 c x 0.97988 1.02637 56 17 c y 0.99991 1.02528 57 17 c z 1.00616 1.00698 58 18 h s 0.92309 0.95882 59 19 h s 0.92365 0.95680 60 20 h s 0.92062 0.95494 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c1 6.0 6.00449 5.99631 2 c 6.0 6.07659 6.04390 3 c 6.0 6.07720 6.04427 4 c 6.0 6.07644 6.03899 5 c 6.0 6.07716 6.04424 6 h 1.0 0.92230 0.95804 7 c 6.0 6.07655 6.04387 8 h 1.0 0.92074 0.95629 9 c 6.0 6.15487 6.09163 10 h 1.0 0.92310 0.95882 11 c 6.0 6.00452 5.99634 12 h 1.0 0.92077 0.95631 13 h 1.0 0.92233 0.95806 14 h 1.0 0.92367 0.95682 15 h 1.0 0.92061 0.95493 16 c 6.0 6.07645 6.03900 17 c 6.0 6.15485 6.09162 18 h 1.0 0.92309 0.95882 19 h 1.0 0.92365 0.95680 20 h 1.0 0.92062 0.95494 end of wavefunction analysis at 517.35 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 517.35 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 517.35 seconds *summary of dumpfile on ed3 at block 1 * *current length= 449 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 355 41 * 205 5 333 4 * 206 6 337 4 * 207 7 404 4 * 208 8 408 41 * 209 9 449 1 * 213 13 201 1 * 242 42 396 4 * 244 44 193 7 * 253 53 221 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 341 1 * 467 167 342 13 * 489 80 273 60 * 490 51 250 5 * 491 1 61 61 * 492 2 225 25 * 493 15 6 1 * 494 16 403 1 * 495 17 260 13 * 496 18 21 40 * 497 19 255 5 * 499 99 400 3 * 501 21 2 4 * 503 22 206 15 * 504 23 202 4 *summary of vector sections * *section type created: title: * 1 rhf 08:51:30 on Jul 22 divinylbenzene optimisiation file positions lfn block length =================== ed2 1989 1989 ed3 356 356 ed7 67 67 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.00 0.03 0.01 vector generation 0.03 0.01 0.02 0.00 1e-integral evaluation 0.26 0.05 0.26 0.05 2e-integral evaluation 5.26 1.02 5.48 1.06 scf 10.22 1.98 10.73 2.07 1e-integral derivatives 1.22 0.24 1.21 0.23 2e-integral derivatives 10.77 2.08 10.80 2.08 wave-function analysis 0.01 0.00 0.03 0.01 ExCorr. energy 388.01 75.00 388.26 74.88 ExCorr. gradient 101.44 19.61 101.53 19.58 other 0.12 0.02 0.15 0.03 ****************************************************************************** Total 517.35 518.50 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 208209 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/water_mp3.in0000664000175000017500000000044012106006202021264 0ustar noelnoel00000000000000TITLE water singlepoint GEOMETRY BOHR 0.0000000000 -0.1260041826 0.0000000000 8.00 o 1.4941102553 0.9998886515 0.0000000000 1.00 h -1.4941102553 0.9998886515 0.0000000000 1.00 h END BASIS STO3G RUNTYPE SCF SCFTYPE MP3 ENTER cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_raman.out0000664000175000017500000105517212106006202021532 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_raman.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene singlepoint >>>>> GEOMETRY BOHR >>>>> 0.1245556 -2.6595773 0.0000000 6.00 c >>>>> -0.1245556 2.6595773 0.0000000 6.00 c >>>>> -2.1931523 -1.4019845 0.0000000 6.00 c >>>>> 2.1931523 1.4019845 0.0000000 6.00 c >>>>> -2.3230130 1.2053807 0.0000000 6.00 c >>>>> 2.3230130 -1.2053807 0.0000000 6.00 c >>>>> -3.9197760 -2.4984794 0.0000000 1.00 h >>>>> 3.9197760 2.4984794 0.0000000 1.00 h >>>>> -4.1514004 2.1179676 0.0000000 1.00 h >>>>> 4.1514004 -2.1179676 0.0000000 1.00 h >>>>> -0.1539450 5.4839684 0.0000000 6.00 c >>>>> 0.1539450 -5.4839684 0.0000000 6.00 c >>>>> 1.7067996 6.3420814 0.0000000 1.00 h >>>>> -1.7067996 -6.3420814 0.0000000 1.00 h >>>>> -2.1592939 6.9465435 0.0000000 6.00 c >>>>> 2.1592939 -6.9465435 0.0000000 6.00 c >>>>> -4.0693928 6.2232705 0.0000000 1.00 h >>>>> 4.0693928 -6.2232705 0.0000000 1.00 h >>>>> -1.9810862 8.9811300 0.0000000 1.00 h >>>>> 1.9810862 -8.9811300 0.0000000 1.00 h >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE RAMAN >>>>> SCFTYPE RHF >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Apr 12 2006 time 10:07:03 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_raman.pun ****************************************************************************************** * * * divinylbenzene singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 0.124556 -2.659577 0.000000 optimise 2 c -0.124556 2.659577 0.000000 optimise 3 c -2.193152 -1.401985 0.000000 optimise 4 c 2.193152 1.401985 0.000000 optimise 5 c -2.323013 1.205381 0.000000 optimise 6 c 2.323013 -1.205381 0.000000 optimise 7 h -3.919776 -2.498479 0.000000 optimise 8 h 3.919776 2.498479 0.000000 optimise 9 h -4.151400 2.117968 0.000000 optimise 10 h 4.151400 -2.117968 0.000000 optimise 11 c -0.153945 5.483968 0.000000 optimise 12 c 0.153945 -5.483968 0.000000 optimise 13 h 1.706800 6.342081 0.000000 optimise 14 h -1.706800 -6.342081 0.000000 optimise 15 c -2.159294 6.946544 0.000000 optimise 16 c 2.159294 -6.946544 0.000000 optimise 17 h -4.069393 6.223271 0.000000 optimise 18 h 4.069393 -6.223271 0.000000 optimise 19 h -1.981086 8.981130 0.000000 optimise 20 h 1.981086 -8.981130 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -0.4939879 -2.6162648 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.4939879 2.6162648 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.4579603 -0.8566847 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.4579603 0.8566847 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.9812104 1.7100110 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 1.9812104 -1.7100110 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.3913830 -1.5240731 0.0000000 1 * * 1s * * * * * * h 1.0 4.3913830 1.5240731 0.0000000 1 * * 1s * * * * * * h 1.0 -3.5489322 3.0207602 0.0000000 1 * * 1s * * * * * * h 1.0 3.5489322 -3.0207602 0.0000000 1 * * 1s * * * * * * c 6.0 1.1186831 5.3708618 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.1186831 -5.3708618 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 3.1274514 5.7753103 0.0000000 1 * * 1s * * * * * * h 1.0 -3.1274514 -5.7753103 0.0000000 1 * * 1s * * * * * * c 6.0 -0.4939879 7.2576162 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.4939879 -7.2576162 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.5195833 6.9957668 0.0000000 1 * * 1s * * * * * * h 1.0 2.5195833 -6.9957668 0.0000000 1 * * 1s * * * * * * h 1.0 0.1499913 9.1958089 0.0000000 1 * * 1s * * * * * * h 1.0 -0.1499913 -9.1958089 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE raman * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Level shifting * * Level shifter = 1.000 to cycle 5 then 0.300 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 secondary mainfile ------------------ ddnames ed4 starting blocks 1 terminal blocks 0 2-electron mo integral files ---------------------------- ddnames ed6 starting blocks 1 terminal blocks 0 4-index accuracy factor 0.1E-09 blocking factor for sort file = 10 route transformed core hamiltonian to section 466 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6369129 1--6 2.6358875 1-12 2.8245440 2--4 2.6369129 2--5 2.6358875 2-11 2.8245440 3--5 2.6105971 (1.3953943) (1.3948517) (1.4946844) (1.3953943) (1.3948517) (1.4946844) (1.3814686) 3--7 2.0453681 4--6 2.6105971 4--8 2.0453681 5--9 2.0434812 6-10 2.0434812 11-13 2.0490799 11-15 2.4820456 (1.0823622) (1.3814686) (1.0823622) (1.0813637) (1.0813637) (1.0843265) (1.3134420) 12-14 2.0490799 12-16 2.4820456 15-17 2.0424499 15-19 2.0423761 16-18 2.0424499 16-20 2.0423761 (1.0843265) (1.3134420) (1.0808180) (1.0807790) (1.0808180) (1.0807790) =========== bond angles =========== 1--3--5 121.335623 1--3--7 119.098008 1--6--4 120.631852 1--6-10 119.992113 1-12-14 114.161393 1-12-16 126.700828 2--4--6 121.335623 2--4--8 119.098008 2--5--3 120.631852 2--5--9 119.992113 2-11-13 114.161393 2-11-15 126.700828 3--1--6 118.032525 3--1-12 119.080517 3--5--9 119.376035 4--2--5 118.032525 4--2-11 119.080517 4--6-10 119.376035 5--2-11 122.886958 5--3--7 119.566369 6--1-12 122.886958 6--4--8 119.566369 11-15-17 123.155806 11-15-19 121.098941 12-16-18 123.155806 12-16-20 121.098941 13-11-15 119.137779 14-12-16 119.137779 17-15-19 115.745254 18-16-20 115.745254 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.25 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 452.457373510489 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -379.71328955 -832.17066306 -832.17066306 0.04692249 1.000 1.000 0.000000000 2 2 -379.75768789 -832.21506140 -0.04439834 0.02087091 1.000 1.000 0.000000000 3 3 -379.76984102 -832.22721453 -0.01215313 0.01479473 1.000 0.000 0.000000000 4 0 -379.77507793 -832.23245144 -0.00523691 0.00856546 0.000 0.000 0.000095461 5 1 -379.77771906 -832.23509257 -0.00264113 0.00270037 0.000 0.000 0.000006317 6 2 -379.77791193 -832.23528544 -0.00019287 0.00066502 0.000 0.000 0.000000297 7 3 -379.77792452 -832.23529803 -0.00001259 0.00021718 0.000 0.000 0.000000029 8 4 -379.77792576 -832.23529927 -0.00000125 0.00008037 0.000 0.000 0.000000004 9 5 -379.77792597 -832.23529948 -0.00000021 0.00001293 0.000 0.000 0.000000000 10 6 -379.77792597 -832.23529948 -0.00000001 0.00000195 0.000 0.000 0.000000000 11 7 -379.77792597 -832.23529948 0.00000000 0.00000018 0.000 0.000 0.000000000 12 8 -379.77792597 -832.23529948 0.00000000 0.00000007 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 12 cycles at 0.68 seconds -------------- electronic energy -832.2352994831 nuclear energy 452.4573735105 total energy -379.7779259726 convergence on density 0.0000000544 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0469225 ( 17 50) (*) 0.0469225 ( 17 50) 2 0.0208709 ( 17 50) (*) 0.0208709 ( 17 50) 3 0.0147947 ( 17 50) (*) 0.0147947 ( 17 50) 4 0.0152761 ( 17 50) 0.0085655 ( 17 50) (*) 5 0.0027659 ( 17 50) 0.0027004 ( 17 50) (*) 6 0.0006365 ( 17 50) 0.0006650 ( 17 50) (*) 7 0.0001924 ( 17 50) 0.0002172 ( 17 50) (*) 8 0.0000973 ( 17 50) 0.0000804 ( 17 50) (*) 9 0.0000162 ( 32 38) 0.0000129 ( 32 38) (*) 10 0.0000025 ( 32 38) 0.0000020 ( 17 50) (*) 11 0.0000002 ( 28 36) 0.0000002 ( 28 36) (*) 12 0.0000001 ( 32 40) 0.0000001 ( 32 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -11.04064145 -300.4341 2.0000 2 1 -11.04057132 -300.4322 2.0000 3 3 -11.03219780 -300.2043 2.0000 4 1 -11.03219741 -300.2043 2.0000 5 3 -11.02897819 -300.1167 2.0000 6 1 -11.02885335 -300.1133 2.0000 7 3 -11.02833328 -300.0991 2.0000 8 1 -11.02828887 -300.0979 2.0000 9 3 -11.01783275 -299.8134 2.0000 10 1 -11.01783258 -299.8134 2.0000 11 1 -1.10707126 -30.1252 2.0000 12 3 -1.03216003 -28.0868 2.0000 13 1 -0.98852343 -26.8994 2.0000 14 3 -0.96122517 -26.1565 2.0000 15 3 -0.92252846 -25.1035 2.0000 16 1 -0.80670343 -21.9517 2.0000 17 1 -0.77151955 -20.9943 2.0000 18 3 -0.73288466 -19.9430 2.0000 19 1 -0.70706903 -19.2405 2.0000 20 1 -0.63936080 -17.3981 2.0000 21 3 -0.61538552 -16.7457 2.0000 22 3 -0.57769752 -15.7201 2.0000 23 3 -0.56402271 -15.3480 2.0000 24 1 -0.56273693 -15.3130 2.0000 25 3 -0.53285592 -14.4999 2.0000 26 3 -0.50729579 -13.8044 2.0000 27 1 -0.49829125 -13.5593 2.0000 28 2 -0.47760318 -12.9964 2.0000 29 3 -0.44864575 -12.2084 2.0000 30 1 -0.42618772 -11.5973 2.0000 31 1 -0.41820538 -11.3801 2.0000 32 4 -0.38710298 -10.5337 2.0000 33 2 -0.32687509 -8.8948 2.0000 34 4 -0.28582899 -7.7779 2.0000 35 4 -0.23302767 -6.3411 2.0000 36 2 0.20708134 5.6350 0.0000 37 2 0.27319029 7.4340 0.0000 38 4 0.31875582 8.6739 0.0000 39 2 0.40644042 11.0599 0.0000 40 4 0.53794771 14.6384 0.0000 41 1 0.56930189 15.4916 0.0000 42 3 0.58275335 15.8577 0.0000 43 3 0.63342320 17.2365 0.0000 44 1 0.63494460 17.2779 0.0000 45 1 0.68220344 18.5639 0.0000 46 3 0.68383192 18.6082 0.0000 47 3 0.69353157 18.8721 0.0000 48 1 0.72301104 19.6743 0.0000 49 3 0.73297184 19.9454 0.0000 50 1 0.76794213 20.8970 0.0000 51 1 0.82934360 22.5678 0.0000 52 3 0.85438862 23.2493 0.0000 53 1 0.88511772 24.0855 0.0000 54 3 0.91843315 24.9921 0.0000 55 3 0.95000360 25.8512 0.0000 56 1 0.96552868 26.2736 0.0000 57 1 1.02461698 27.8815 0.0000 58 3 1.06901434 29.0896 0.0000 59 1 1.14866886 31.2572 0.0000 60 3 1.16579024 31.7231 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -11.04064145 -300.4341 1 2.000000 1 bu 2 2 - 2 1 ag -11.04057132 -300.4322 1 2.000000 1 ag 3 3 - 4 1 e? -11.03219780 -300.2043 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -11.02897819 -300.1167 1 2.000000 3 bu 5 6 - 6 3 ag -11.02885335 -300.1133 1 2.000000 3 ag 6 7 - 7 4 bu -11.02833328 -300.0991 1 2.000000 4 bu 7 8 - 8 4 ag -11.02828887 -300.0979 1 2.000000 4 ag 8 9 - 10 2 e? -11.01783275 -299.8134 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -1.10707126 -30.1252 1 2.000000 6 ag 10 12 - 12 6 bu -1.03216003 -28.0868 1 2.000000 6 bu 11 13 - 13 7 ag -0.98852343 -26.8994 1 2.000000 7 ag 12 14 - 14 7 bu -0.96122517 -26.1565 1 2.000000 7 bu 13 15 - 15 8 bu -0.92252846 -25.1035 1 2.000000 8 bu 14 16 - 16 8 ag -0.80670343 -21.9517 1 2.000000 8 ag 15 17 - 17 9 ag -0.77151955 -20.9943 1 2.000000 9 ag 16 18 - 18 9 bu -0.73288466 -19.9430 1 2.000000 9 bu 17 19 - 19 10 ag -0.70706903 -19.2405 1 2.000000 10 ag 18 20 - 20 11 ag -0.63936080 -17.3981 1 2.000000 11 ag 19 21 - 21 10 bu -0.61538552 -16.7457 1 2.000000 10 bu 20 22 - 22 11 bu -0.57769752 -15.7201 1 2.000000 11 bu 21 23 - 23 12 bu -0.56402271 -15.3480 1 2.000000 12 bu 22 24 - 24 12 ag -0.56273693 -15.3130 1 2.000000 12 ag 23 25 - 25 13 bu -0.53285592 -14.4999 1 2.000000 13 bu 24 26 - 26 14 bu -0.50729579 -13.8044 1 2.000000 14 bu 25 27 - 27 13 ag -0.49829125 -13.5593 1 2.000000 13 ag 26 28 - 28 1 au -0.47760318 -12.9964 1 2.000000 1 au 27 29 - 29 15 bu -0.44864575 -12.2084 1 2.000000 15 bu 28 30 - 30 14 ag -0.42618772 -11.5973 1 2.000000 14 ag 29 31 - 31 15 ag -0.41820538 -11.3801 1 2.000000 15 ag 30 32 - 32 1 bg -0.38710298 -10.5337 1 2.000000 1 bg 31 33 - 33 2 au -0.32687509 -8.8948 1 2.000000 2 au 32 34 - 34 2 bg -0.28582899 -7.7779 1 2.000000 2 bg 33 35 - 35 3 bg -0.23302767 -6.3411 1 2.000000 3 bg 34 36 - 36 3 au 0.20708134 5.6350 1 0.000000 3 au 35 37 - 37 4 au 0.27319029 7.4340 1 0.000000 4 au 36 38 - 38 4 bg 0.31875582 8.6739 1 0.000000 4 bg 37 39 - 39 5 au 0.40644042 11.0599 1 0.000000 5 au 38 40 - 40 5 bg 0.53794771 14.6384 1 0.000000 5 bg 39 41 - 41 16 ag 0.56930189 15.4916 1 0.000000 16 ag 40 42 - 42 16 bu 0.58275335 15.8577 1 0.000000 16 bu 41 43 - 43 17 bu 0.63342320 17.2365 1 0.000000 17 bu 42 44 - 44 17 ag 0.63494460 17.2779 1 0.000000 17 ag 43 45 - 45 18 ag 0.68220344 18.5639 1 0.000000 18 ag 44 46 - 46 18 bu 0.68383192 18.6082 1 0.000000 18 bu 45 47 - 47 19 bu 0.69353157 18.8721 1 0.000000 19 bu 46 48 - 48 19 ag 0.72301104 19.6743 1 0.000000 19 ag 47 49 - 49 20 bu 0.73297184 19.9454 1 0.000000 20 bu 48 50 - 50 20 ag 0.76794213 20.8970 1 0.000000 20 ag 49 51 - 51 21 ag 0.82934360 22.5678 1 0.000000 21 ag 50 52 - 52 21 bu 0.85438862 23.2493 1 0.000000 21 bu 51 53 - 53 22 ag 0.88511772 24.0855 1 0.000000 22 ag 52 54 - 54 22 bu 0.91843315 24.9921 1 0.000000 22 bu 53 55 - 55 23 bu 0.95000360 25.8512 1 0.000000 23 bu 54 56 - 56 23 ag 0.96552868 26.2736 1 0.000000 23 ag 55 57 - 57 24 ag 1.02461698 27.8815 1 0.000000 24 ag 56 58 - 58 24 bu 1.06901434 29.0896 1 0.000000 24 bu 57 59 - 59 25 ag 1.14866886 31.2572 1 0.000000 25 ag 58 60 - 60 25 bu 1.16579024 31.7231 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -11.0406 -11.0406 -11.0322 -11.0322 -11.0290 -11.0289 -11.0283 -11.0283 -11.0178 -11.0178 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.7013 -0.7014 0.0101 -0.0105 -0.0053 0.0076 -0.0113 0.0040 -0.0003 0.0002 2 1 c s 0.0257 -0.0257 -0.0038 0.0038 -0.0033 0.0063 -0.0072 0.0036 -0.0003 0.0003 3 1 c x 0.0001 0.0000 0.0005 -0.0005 -0.0035 0.0023 0.0011 -0.0030 0.0001 -0.0001 4 1 c y 0.0009 -0.0006 0.0029 -0.0029 -0.0003 0.0017 -0.0024 0.0018 0.0002 -0.0001 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.7013 -0.7014 -0.0101 -0.0105 0.0053 0.0076 0.0113 0.0040 0.0003 0.0002 7 2 c s -0.0257 -0.0257 0.0038 0.0038 0.0033 0.0063 0.0072 0.0036 0.0003 0.0003 8 2 c x 0.0001 0.0000 0.0005 0.0005 -0.0035 -0.0023 0.0011 0.0030 0.0001 0.0001 9 2 c y 0.0009 0.0006 0.0029 0.0029 -0.0003 -0.0017 -0.0024 -0.0018 0.0002 0.0001 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0092 -0.0065 -0.0028 0.0049 -0.2477 -0.1806 0.6563 -0.6779 -0.0003 0.0004 12 3 c s -0.0049 0.0048 0.0000 0.0002 -0.0041 -0.0018 0.0263 -0.0263 0.0000 -0.0001 13 3 c x -0.0024 0.0025 0.0000 0.0001 0.0003 0.0005 0.0011 -0.0007 0.0000 0.0000 14 3 c y 0.0021 -0.0021 0.0000 0.0000 0.0027 0.0031 0.0014 -0.0011 -0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0092 -0.0065 0.0028 0.0049 0.2477 -0.1806 -0.6563 -0.6779 0.0003 0.0004 17 4 c s 0.0049 0.0048 0.0000 0.0002 0.0041 -0.0018 -0.0263 -0.0263 0.0000 -0.0001 18 4 c x -0.0024 -0.0025 0.0000 -0.0001 0.0003 -0.0005 0.0011 0.0007 0.0000 0.0000 19 4 c y 0.0021 0.0021 0.0000 0.0000 0.0027 -0.0031 0.0014 0.0011 -0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 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0.0046 0.0047 0.0000 0.0000 33 9 h s 0.0000 0.0000 0.0001 0.0001 0.0045 0.0048 0.0018 -0.0013 0.0000 0.0000 34 10 h s 0.0000 0.0000 -0.0001 0.0001 -0.0045 0.0048 -0.0018 -0.0013 0.0000 0.0000 35 11 c s 0.0093 0.0097 -0.7011 -0.7011 -0.0011 -0.0057 -0.0035 -0.0037 -0.0233 -0.0233 36 11 c s 0.0045 0.0046 -0.0254 -0.0254 -0.0002 -0.0004 -0.0005 -0.0002 -0.0066 -0.0066 37 11 c x -0.0007 -0.0007 0.0005 0.0005 0.0000 0.0000 0.0001 0.0000 0.0022 0.0022 38 11 c y -0.0029 -0.0029 -0.0008 -0.0008 0.0001 0.0000 0.0001 0.0000 -0.0025 -0.0025 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s -0.0093 0.0097 0.7011 -0.7011 0.0011 -0.0057 0.0035 -0.0037 0.0233 -0.0233 41 12 c s -0.0045 0.0046 0.0254 -0.0254 0.0002 -0.0004 0.0005 -0.0002 0.0066 -0.0066 42 12 c x -0.0007 0.0007 0.0005 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0022 -0.0022 43 12 c y -0.0029 0.0029 -0.0008 0.0008 0.0001 0.0000 0.0001 0.0000 -0.0025 0.0025 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 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0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.2168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3816 -0.4149 0.0013 -0.2168 0.2500 -0.0026 -0.5319 0.5395 -0.2752 45 13 h s -0.1887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.3099 -0.4261 0.0016 0.3510 -0.4116 -0.0061 -0.5376 -0.4159 -0.1581 52 16 c s 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.3099 -0.4261 -0.0016 -0.3510 -0.4116 -0.0061 0.5376 -0.4159 0.1581 57 17 h s -0.1263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.1444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.1444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 0.69 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 0.69 seconds gradient prefactor threshold 0.100000E-08 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0000978 0.0000978 0.0005174 -0.0005174 -0.0003521 0.0003521 0.0002872 -0.0002872 e/y 0.0002333 -0.0002333 -0.0001057 0.0001057 0.0000908 -0.0000908 -0.0002361 0.0002361 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0001727 -0.0001727 0.0002668 -0.0002668 0.0000784 -0.0000784 -0.0003021 0.0003021 e/y 0.0004459 -0.0004459 -0.0002796 0.0002796 -0.0003485 0.0003485 -0.0003293 0.0003293 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0005007 0.0005007 0.0003437 -0.0003437 e/y -0.0002143 0.0002143 -0.0004885 0.0004885 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 5.25 seconds route transformed core hamiltonian to section 466 effective nuclear repulsion term 0.452457373510E+03 ======================================================================================================== *********************** integral transformation *********************** start of 4-index transformation at 5.30 seconds performing in-core transformation omit integral subset end of 4-index transformation at 6.83 seconds solve chf equations for nuclear motions construction of a-matrix complete at 6.95 seconds commence iterative solution of chf equations at 7.12 seconds iteration tester expansion vector norm =============================================== 0.002157292444984 2 0.0042273620 0.000821039568875 3 0.0019299598 0.000140042133764 4 0.0002506574 0.000046279914143 5 0.0001034578 0.000010415052153 6 0.0000210371 0.000003658033260 7 0.0000092918 0.000001028258744 8 0.0000038759 0.000000341323596 9 0.0000013977 0.000000096592461 10 0.0000004262 0.000000030450006 11 0.0000001826 0.000000007876971 12 0.0000000498 0.000000001656569 13 0.0000000098 0.000000000404036 14 0.0000000023 0.000000000100407 15 0.0000000006 chf converged - wavefunctions stationary chf converged at iteration 15 chf complete at 7.84 seconds -------------------------------------------------------------------------------------------------------- *************************** analytic second derivatives *************************** commence coupled hartree-fock calculation at 10.42 seconds end of coupled hartree-fock calculation at 10.47 seconds *********************************** 1-electron 2nd-derivative integrals *********************************** commence 1-electron derivative integral evaluation at 10.48 seconds end of 1-electron derivative integral evaluation at 10.60 seconds *********************************** 2-electron 2nd-derivative integrals *********************************** commence 2-electron derivative integral evaluation at 10.60 seconds end of 2-electron derivative integral evaluation at 22.21 seconds ***************************************** * total cartesian 2nd derivative matrix * ***************************************** 1 2 3 c c c x y z x y z x y z 1 c x 0.84971 0.01344 0.00000 -0.16148 0.03311 0.00000 -0.31032 0.01637 0.00000 y 0.01344 0.87340 0.00000 0.03311 0.00454 0.00000 0.18007 -0.26625 0.00000 z 0.00000 0.00000 0.20298 0.00000 0.00000 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0.00026 -0.00114 0.00002 -0.00015 -0.00251 -0.00251 32 11 c 0.00899 0.00721 0.00727 -0.00032 -0.00013 0.00007 0.00014 -0.00039 -0.00039 33 11 c 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 34 12 c -0.01252 0.06129 -0.06136 0.00026 0.00114 0.00002 0.00015 -0.00251 0.00251 35 12 c -0.00899 0.00721 -0.00727 -0.00032 0.00013 0.00007 -0.00014 -0.00039 0.00039 36 12 c 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 h -0.19740 -0.66081 -0.66170 -0.00274 0.01276 0.00167 0.00276 0.03075 0.03076 38 13 h -0.03882 -0.13179 -0.13201 -0.00109 0.00278 0.00111 0.00153 0.00400 0.00399 39 13 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 40 14 h 0.19740 -0.66081 0.66170 -0.00274 -0.01276 0.00167 -0.00276 0.03075 -0.03076 41 14 h 0.03882 -0.13179 0.13201 -0.00109 -0.00278 0.00111 -0.00153 0.00400 -0.00399 42 14 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 43 15 c 0.03059 -0.01547 -0.01533 -0.00094 0.00008 -0.00061 -0.00078 -0.05438 -0.05436 44 15 c -0.03812 0.01337 0.01315 0.00262 -0.00163 -0.00272 -0.00288 -0.04535 -0.04534 45 15 c 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 c -0.03059 -0.01547 0.01533 -0.00094 -0.00008 -0.00061 0.00078 -0.05438 0.05436 47 16 c 0.03812 0.01337 -0.01315 0.00262 0.00163 -0.00272 0.00288 -0.04535 0.04534 48 16 c 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 h -0.46998 0.16164 0.15929 0.02002 -0.00648 -0.00412 -0.00182 0.49016 0.49010 50 17 h -0.06581 0.02487 0.02456 0.00382 -0.00169 -0.00207 -0.00184 0.06525 0.06525 51 17 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 52 18 h 0.46998 0.16164 -0.15929 0.02002 0.00648 -0.00412 0.00182 0.49016 -0.49010 53 18 h 0.06581 0.02487 -0.02456 0.00382 0.00169 -0.00207 0.00184 0.06525 -0.06525 54 18 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 h 0.15563 -0.03872 -0.03786 -0.01008 0.00568 0.00995 0.01047 0.15699 0.15696 56 19 h 0.45477 -0.11519 -0.11280 -0.03005 0.01639 0.02924 0.03161 0.47370 0.47362 57 19 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 58 20 h -0.15563 -0.03872 0.03786 -0.01008 -0.00568 0.00995 -0.01047 0.15699 -0.15696 59 20 h -0.45477 -0.11519 0.11280 -0.03005 -0.01639 0.02924 -0.03161 0.47370 -0.47362 60 20 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ======================================================================================================== *********************** thermochemical analysis *********************** temperature 298.150 kelvin pressure 1.00000 atm molecular mass (principal isotopes) 130.07825 amu principal moments of inertia (nucleii only) in atomic units: 376.4362 2569.2583 2945.6945 rotational symmetry number 2. rotational temperatures (kelvin) 0.23009 0.03371 0.02940 zero point vibrational energy 508272.6 (joules/mol) 121.48007 (kcal/mol) 0.1935908 (hartree/particle) warning-- 10 modes are below the threshold 900.000 explicit consideration of these degrees of freedom as vibrations may cause significant error vibrational temperatures: 60.11 91.77 227.32 285.77 423.92 (kelvin) 475.49 640.48 685.69 754.97 762.81 906.52 1062.30 1064.14 1143.88 1150.27 1321.40 1363.15 1469.23 1472.14 1648.08 1648.17 1665.64 1672.68 1698.28 1708.46 1747.57 1779.41 1793.46 1793.83 1919.45 1994.64 2044.23 2057.44 2207.46 2233.29 2252.75 2400.12 2469.44 2481.95 2618.62 2721.22 2805.10 2934.42 2936.86 5262.44 5263.99 5340.78 5340.91 5348.46 5358.85 5383.71 5388.24 5490.87 5490.91 thermal energy correction to total energy: 0.2018932 (hartree/particle) ======================================================================== internal constant pressure entropy energy heat capacity ======================================================================== joules/mol joules/mol-kelvin joules/mol-kelvin ======================================================================== total 530070.416 126.926 378.776 translational 3718.411 12.472 169.459 rotational 3718.411 12.472 117.387 vibrational 522633.593 101.983 91.930 ======================================================================== contributions from the low frequency vibrations vibration 1 2487.331 8.286 21.644 vibration 2 2498.480 8.249 18.144 vibration 3 2597.876 7.923 10.768 vibration 4 2665.879 7.706 8.978 vibration 5 2883.138 7.045 6.055 vibration 6 2983.350 6.756 5.262 vibration 7 3366.143 5.739 3.391 vibration 8 3485.976 5.448 3.010 vibration 9 3680.591 5.001 2.507 vibration 10 3703.413 4.951 2.455 ======================================================================== internal constant pressure entropy energy heat capacity ======================================================================== kcal/mol cal/mol-kelvin cal/mol-kelvin ======================================================================== total 126.690 30.336 90.530 translational 0.889 2.981 40.502 rotational 0.889 2.981 28.056 vibrational 124.912 24.375 21.972 ======================================================================== contributions from the low frequency vibrations vibration 1 0.594 1.980 5.173 vibration 2 0.597 1.972 4.337 vibration 3 0.621 1.894 2.574 vibration 4 0.637 1.842 2.146 vibration 5 0.689 1.684 1.447 vibration 6 0.713 1.615 1.258 vibration 7 0.805 1.372 0.811 vibration 8 0.833 1.302 0.719 vibration 9 0.880 1.195 0.599 vibration 10 0.885 1.183 0.587 ======================================================================================================== end of analytic 2nd-derivatives at 22.24 seconds commence gradient evaluation at 22.24 seconds gradient prefactor threshold 0.100000E-08 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0000978 0.0000978 0.0005174 -0.0005174 -0.0003521 0.0003521 0.0002872 -0.0002872 e/y 0.0002333 -0.0002333 -0.0001057 0.0001057 0.0000908 -0.0000908 -0.0002361 0.0002361 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0001727 -0.0001727 0.0002668 -0.0002668 0.0000784 -0.0000784 -0.0003021 0.0003021 e/y 0.0004459 -0.0004459 -0.0002796 0.0002796 -0.0003485 0.0003485 -0.0003293 0.0003293 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0005007 0.0005007 0.0003437 -0.0003437 e/y -0.0002143 0.0002143 -0.0004885 0.0004885 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 26.78 seconds solve chf equations for nuclear motions construction of a-matrix complete at 26.91 seconds commence iterative solution of chf equations at 27.08 seconds iteration tester expansion vector norm =============================================== 0.002157292444984 2 0.0042273620 0.000821039568875 3 0.0019299598 0.000140042133764 4 0.0002506574 0.000046279914143 5 0.0001034578 0.000010415052153 6 0.0000210371 0.000003658033260 7 0.0000092918 0.000001028258744 8 0.0000038759 0.000000341323596 9 0.0000013977 0.000000096592461 10 0.0000004262 0.000000030450006 11 0.0000001826 0.000000007876971 12 0.0000000498 0.000000001656569 13 0.0000000098 0.000000000404036 14 0.0000000023 0.000000000100407 15 0.0000000006 chf converged - wavefunctions stationary chf converged at iteration 15 chf complete at 27.79 seconds construction of a-matrix complete at 30.39 seconds construction of r.h.s. of equations complete at 30.39 seconds commence iterative solution of chf equations at 30.39 seconds iteration tester expansion vector norm =============================================== 0.054507841830713 2 0.0686002102 0.016977492929673 3 0.0303920886 0.005870837395472 4 0.0091165718 0.002082271714591 5 0.0043133628 0.000647714638630 6 0.0016297627 0.000183904322694 7 0.0004190883 0.000062980400119 8 0.0001598480 0.000010522520278 9 0.0000372567 0.000002238623948 10 0.0000080363 0.000000382489097 11 0.0000014982 0.000000063263173 12 0.0000004358 0.000000009627040 13 0.0000001040 0.000000001187325 14 0.0000000188 0.000000000146355 15 0.0000000029 0.000000000009357 16 0.0000000002 chf converged - wavefunctions stationary chf converged at iteration 16 chf complete at 30.62 seconds commence gradient evaluation at 30.75 seconds gradient prefactor threshold 0.100000E-08 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0000978 0.0000978 0.0005174 -0.0005174 -0.0003521 0.0003521 0.0002872 -0.0002872 e/y 0.0002333 -0.0002333 -0.0001057 0.0001057 0.0000908 -0.0000908 -0.0002361 0.0002361 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0001727 -0.0001727 0.0002668 -0.0002668 0.0000784 -0.0000784 -0.0003021 0.0003021 e/y 0.0004459 -0.0004459 -0.0002796 0.0002796 -0.0003485 0.0003485 -0.0003293 0.0003293 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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0.195390 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 h x -0.010750 -0.027217 -0.027628 0.019402 -0.009552 0.011772 -0.257101 0.232778 y 0.003358 -0.021488 0.021593 -0.014759 0.007855 -0.009309 0.215308 -0.195390 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 c x 0.070612 -0.069651 -0.012347 -0.012118 0.058414 0.058481 -0.000251 -0.001166 y -0.117872 0.119839 -0.008701 -0.008705 0.006870 0.006929 0.000309 -0.000139 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 c x -0.070612 -0.069651 -0.012347 0.012118 0.058414 -0.058481 -0.000251 0.001166 y 0.117872 0.119839 -0.008701 0.008705 0.006870 -0.006929 0.000309 0.000139 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 h x 0.040109 -0.039707 0.194569 0.191148 -0.629808 -0.630645 0.002622 0.013063 y 0.133966 -0.128653 0.038095 0.037599 -0.125605 -0.125811 0.001038 0.002819 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 h x -0.040109 -0.039707 0.194569 -0.191148 -0.629808 0.630645 0.002622 -0.013063 y -0.133966 -0.128653 0.038095 -0.037599 -0.125605 0.125811 0.001038 -0.002819 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 c x -0.075282 0.075425 -0.029602 -0.029637 -0.014741 -0.014626 0.000902 0.000107 y 0.095152 -0.095820 0.036790 0.036926 0.012743 0.012518 -0.002503 -0.001545 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 c x 0.075282 0.075425 -0.029602 0.029637 -0.014741 0.014626 0.000902 -0.000107 y -0.095152 -0.095820 0.036790 -0.036926 0.012743 -0.012518 -0.002503 0.001545 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 h x -0.065677 0.065591 0.454015 0.455285 0.154056 0.151900 -0.019156 -0.006420 y -0.165842 0.167474 0.063571 0.063739 0.023706 0.023422 -0.003653 -0.001651 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 h x 0.065677 0.065591 0.454015 -0.455285 0.154056 -0.151900 -0.019156 0.006420 y 0.165842 0.167474 0.063571 -0.063739 0.023706 -0.023422 -0.003653 0.001651 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 h x 0.149393 -0.148768 -0.150260 -0.150767 -0.036901 -0.036034 0.009647 0.005394 y 0.046017 -0.047005 -0.439438 -0.440536 -0.109785 -0.107304 0.028751 0.015521 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 h x -0.149393 -0.148768 -0.150260 0.150767 -0.036901 0.036034 0.009647 -0.005394 y -0.046017 -0.047005 -0.439438 0.440536 -0.109785 0.107304 0.028751 -0.015521 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 58 59 60 3742.68 3745.83 3817.17 3817.24 1 c x 0.004335 -0.001645 -0.000067 0.000101 y -0.000306 -0.001995 0.000290 -0.000308 z 0.000000 0.000000 0.000000 0.000000 2 c x 0.004335 0.001645 -0.000067 -0.000101 y -0.000306 0.001995 0.000290 0.000308 z 0.000000 0.000000 0.000000 0.000000 3 c x -0.028646 -0.026211 -0.000150 -0.000274 y -0.012985 -0.011994 -0.000147 -0.000195 z 0.000000 0.000000 0.000000 0.000000 4 c x -0.028646 0.026211 -0.000150 0.000274 y -0.012985 0.011994 -0.000147 0.000195 z 0.000000 0.000000 0.000000 0.000000 5 c x -0.039387 -0.040890 -0.001282 -0.001453 y 0.035326 0.036293 0.001068 0.001249 z 0.000000 0.000000 0.000000 0.000000 6 c x -0.039387 0.040890 -0.001282 0.001453 y 0.035326 -0.036293 0.001068 -0.001249 z 0.000000 0.000000 0.000000 0.000000 7 h x 0.315158 0.284754 0.002072 0.002392 y 0.110490 0.099610 0.000675 0.000852 z 0.000000 0.000000 0.000000 0.000000 8 h x 0.315158 -0.284754 0.002072 -0.002392 y 0.110490 -0.099610 0.000675 -0.000852 z 0.000000 0.000000 0.000000 0.000000 9 h x 0.443734 0.456924 0.015238 0.017185 y -0.376002 -0.386856 -0.013504 -0.015220 z 0.000000 0.000000 0.000000 0.000000 10 h x 0.443734 -0.456924 0.015238 -0.017185 y -0.376002 0.386856 -0.013504 0.015220 z 0.000000 0.000000 0.000000 0.000000 11 c x -0.000019 0.000161 -0.002372 -0.002389 y -0.000066 -0.000128 -0.000367 -0.000365 z 0.000000 0.000000 0.000000 0.000000 12 c x -0.000019 -0.000161 -0.002372 0.002389 y -0.000066 0.000128 -0.000367 0.000365 z 0.000000 0.000000 0.000000 0.000000 13 h x -0.001591 -0.002851 0.029074 0.029269 y -0.001054 -0.001498 0.003779 0.003811 z 0.000000 0.000000 0.000000 0.000000 14 h x -0.001591 0.002851 0.029074 -0.029269 y -0.001054 0.001498 0.003779 -0.003811 z 0.000000 0.000000 0.000000 0.000000 15 c x 0.000581 0.000728 -0.051420 -0.051407 y 0.002595 0.002737 -0.042888 -0.042885 z 0.000000 0.000000 0.000000 0.000000 16 c x 0.000581 -0.000728 -0.051420 0.051407 y 0.002595 -0.002737 -0.042888 0.042885 z 0.000000 0.000000 0.000000 0.000000 17 h x 0.003926 0.001850 0.463516 0.463413 y 0.001974 0.001766 0.061705 0.061678 z 0.000000 0.000000 0.000000 0.000000 18 h x 0.003926 -0.001850 0.463516 -0.463413 y 0.001974 -0.001766 0.061705 -0.061678 z 0.000000 0.000000 0.000000 0.000000 19 h x -0.009488 -0.009934 0.148453 0.148462 y -0.027880 -0.029977 0.447950 0.447925 z 0.000000 0.000000 0.000000 0.000000 20 h x -0.009488 0.009934 0.148453 -0.148462 y -0.027880 0.029977 0.447950 -0.447925 z 0.000000 0.000000 0.000000 0.000000 **************************** * scf dipole derivatives * * (debye/angstrom) * **************************** x y z c d/dx -0.79298640 -0.24287526 0.00000000 c d/dy 0.02908495 1.23370899 0.00000000 c d/dz 0.00000000 0.00000000 0.17876901 c d/dx -0.79298640 -0.24287526 0.00000000 c d/dy 0.02908495 1.23370899 0.00000000 c d/dz 0.00000000 0.00000000 0.17876901 c d/dx 0.16837099 0.49006058 0.00000000 c d/dy 0.40093998 -1.03594460 0.00000000 c d/dz 0.00000000 0.00000000 -0.37600583 c d/dx 0.16837099 0.49006058 0.00000000 c d/dy 0.40093998 -1.03594460 0.00000000 c d/dz 0.00000000 0.00000000 -0.37600583 c d/dx -0.16582535 -0.68972291 0.00000000 c d/dy -0.54894554 -0.53329457 0.00000000 c d/dz 0.00000000 0.00000000 -0.34261302 c d/dx -0.16582535 -0.68972291 0.00000000 c d/dy -0.54894554 -0.53329457 0.00000000 c d/dz 0.00000000 0.00000000 -0.34261302 h d/dx 0.31261894 -0.13718690 0.00000000 h d/dy -0.02064031 0.10766905 0.00000000 h d/dz 0.00000000 0.00000000 0.29936874 h d/dx 0.31261894 -0.13718690 0.00000000 h d/dy -0.02064031 0.10766905 0.00000000 h d/dz 0.00000000 0.00000000 0.29936874 h d/dx 0.28618316 0.05203524 0.00000000 h d/dy -0.00364248 0.10377739 0.00000000 h d/dz 0.00000000 0.00000000 0.31010392 h d/dx 0.28618316 0.05203524 0.00000000 h d/dy -0.00364248 0.10377739 0.00000000 h d/dz 0.00000000 0.00000000 0.31010392 c d/dx -0.08193242 1.76689474 0.00000000 c d/dy 0.11192666 1.15826922 0.00000000 c d/dz 0.00000000 0.00000000 -0.29976190 c d/dx -0.08193242 1.76689474 0.00000000 c d/dy 0.11192666 1.15826922 0.00000000 c d/dz 0.00000000 0.00000000 -0.29976190 h d/dx 0.16806541 -0.48965304 0.00000000 h d/dy 0.09330528 -0.31805760 0.00000000 h d/dz 0.00000000 0.00000000 0.31889690 h d/dx 0.16806541 -0.48965304 0.00000000 h d/dy 0.09330528 -0.31805760 0.00000000 h d/dz 0.00000000 0.00000000 0.31889690 c d/dx -0.22325471 -0.25812804 0.00000000 c d/dy 0.25891241 -1.36468173 0.00000000 c d/dz 0.00000000 0.00000000 -0.90470742 c d/dx -0.22325471 -0.25812804 0.00000000 c d/dy 0.25891241 -1.36468173 0.00000000 c d/dz 0.00000000 0.00000000 -0.90470742 h d/dx 0.27687276 -0.80636820 0.00000000 h d/dy -0.06921711 0.05790330 0.00000000 h d/dz 0.00000000 0.00000000 0.42250582 h d/dx 0.27687276 -0.80636820 0.00000000 h d/dy -0.06921711 0.05790330 0.00000000 h d/dz 0.00000000 0.00000000 0.42250582 h d/dx 0.05188771 0.31494371 0.00000000 h d/dy -0.25172390 0.59065080 0.00000000 h d/dz 0.00000000 0.00000000 0.39344382 h d/dx 0.05188771 0.31494371 0.00000000 h d/dy -0.25172390 0.59065080 0.00000000 h d/dz 0.00000000 0.00000000 0.39344382 ==================================================================================================== = normal mode transition dipole dipole strength intensity = = debyes debyes**2 km/mole = = x y z = ==================================================================================================== = -0.05 0.16491E-06 0.19543E-06 0.00000E+00 0.65387E-13 0.00000 = = -0.03 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = -0.03 0.36249E-06 -0.10873E-05 0.00000E+00 0.13136E-11 0.00000 = = -0.01 0.00000E+00 0.00000E+00 0.47732E-06 0.22783E-12 0.00000 = = 0.02 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 0.03 0.11932E-08 -0.52819E-09 0.00000E+00 0.17028E-17 0.00000 = = 41.78 0.00000E+00 0.00000E+00 -0.66949E-02 0.44821E-04 0.00469 = = 61.61 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 158.03 0.00000E+00 0.00000E+00 0.25582E-01 0.65444E-03 0.25923 = = 198.66 0.63595E-02 -0.20279E-01 0.00000E+00 0.45169E-03 0.22493 = = 294.67 0.00000E+00 0.28880E-10 0.00000E+00 0.83404E-21 0.00000 = = 329.97 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 445.26 0.16338E-10 -0.43346E-10 0.00000E+00 0.21458E-20 0.00000 = = 476.69 0.00000E+00 0.00000E+00 -0.75030E-02 0.56295E-04 0.06726 = = 524.85 0.00000E+00 0.00000E+00 0.49374E-01 0.24378E-02 3.20716 = = 530.30 0.42555E-02 -0.41574E-01 0.00000E+00 0.17465E-02 2.32149 = = 630.07 -0.10345E-10 0.72117E-10 0.00000E+00 0.53078E-20 0.00000 = = 738.50 0.00000E+00 -0.13601E-09 0.00000E+00 0.18497E-19 0.00000 = = 739.60 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 795.21 0.00000E+00 0.00000E+00 0.10184E-01 0.10371E-03 0.20673 = = 799.65 0.14853E-02 0.52348E-01 0.00000E+00 0.27425E-02 5.49712 = = 918.59 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 947.63 -0.17406E-10 0.25058E-10 0.00000E+00 0.93087E-21 0.00000 = = 1021.39 0.00000E+00 0.00000E+00 0.84730E-01 0.71792E-02 18.38048 = = 1023.90 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1145.79 0.00000E+00 0.00000E+00 0.10323E+00 0.10656E-01 30.60584 = = 1145.85 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1157.93 0.28293E-02 -0.13404E-01 0.00000E+00 0.18767E-03 0.54471 = = 1162.73 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1180.62 -0.22802E-02 0.56134E-02 0.00000E+00 0.36709E-04 0.10864 = = 1187.69 0.00000E+00 0.00000E+00 -0.41019E-02 0.16826E-04 0.05009 = = 1214.88 0.00000E+00 0.13281E-09 0.00000E+00 0.17639E-19 0.00000 = = 1237.02 0.40196E-05 -0.56987E-01 0.00000E+00 0.32475E-02 10.06968 = = 1246.79 0.00000E+00 0.00000E+00 0.49704E-01 0.24705E-02 7.72076 = = 1247.19 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1334.38 -0.21985E-03 0.37923E-01 0.00000E+00 0.14382E-02 4.81038 = = 1386.66 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1421.11 -0.12528E-10 0.14142E-10 0.00000E+00 0.35696E-21 0.00000 = = 1430.30 0.12221E-02 0.39367E-02 0.00000E+00 0.16991E-04 0.06092 = = 1534.53 -0.19876E-10 -0.14563E-09 0.00000E+00 0.21602E-19 0.00000 = = 1552.55 0.41004E-02 -0.65501E-01 0.00000E+00 0.43072E-02 16.76222 = = 1566.09 0.51003E-10 -0.14336E-09 0.00000E+00 0.23153E-19 0.00000 = = 1668.53 0.64696E-01 0.17543E-01 0.00000E+00 0.44933E-02 18.79270 = = 1716.81 -0.34269E-10 -0.76539E-10 0.00000E+00 0.70325E-20 0.00000 = = 1725.42 0.82763E-03 -0.18595E-01 0.00000E+00 0.34647E-03 1.49848 = = 1820.43 0.38413E-02 -0.63611E-01 0.00000E+00 0.40612E-02 18.53152 = = 1891.77 -0.12147E-10 0.21554E-10 0.00000E+00 0.61209E-21 0.00000 = = 1950.06 -0.12027E-10 -0.16962E-10 0.00000E+00 0.43236E-21 0.00000 = = 2039.97 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 2041.66 -0.10714E-01 0.34161E-02 0.00000E+00 0.12646E-03 0.64717 = = 3658.37 0.37216E-01 -0.11577E+00 0.00000E+00 0.14788E-01 135.60720 = = 3659.43 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3712.83 -0.65281E-02 0.32884E-01 0.00000E+00 0.11240E-02 10.46025 = = 3712.94 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3718.17 0.97002E-02 -0.38864E-02 0.00000E+00 0.10920E-03 1.01772 = = 3725.39 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3742.68 0.27639E-01 -0.88798E-02 0.00000E+00 0.84277E-03 7.90644 = = 3745.83 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3817.17 0.39105E-02 -0.95166E-03 0.00000E+00 0.16198E-04 0.15498 = = 3817.24 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = ==================================================================================================== **************************************** * cartesian polarizability derivatives * * units of angstrom**2 * * ************************************** x x 1 0.34077035 x y 1 -0.35812258 x z 1 0.00000000 y x 1 -0.35812258 y y 1 -2.53302067 y z 1 0.00000000 z x 1 0.00000000 z y 1 0.00000000 z z 1 0.05210197 x x 2 0.00340707 x y 2 0.44316358 x z 2 0.00000000 y x 2 0.44316358 y y 2 -14.16023398 y z 2 0.00000000 z x 2 0.00000000 z y 2 0.00000000 z z 2 0.02072288 x x 3 0.00000000 x y 3 0.00000000 x z 3 0.12450316 y x 3 0.00000000 y y 3 0.00000000 y z 3 -1.83638799 z x 3 0.12450316 z y 3 -1.83638799 z z 3 0.00000000 x x 4 -0.34077035 x y 4 0.35812258 x z 4 0.00000000 y x 4 0.35812258 y y 4 2.53302067 y z 4 0.00000000 z x 4 0.00000000 z y 4 0.00000000 z z 4 -0.05210197 x x 5 -0.00340707 x y 5 -0.44316358 x z 5 0.00000000 y x 5 -0.44316358 y y 5 14.16023398 y z 5 0.00000000 z x 5 0.00000000 z y 5 0.00000000 z z 5 -0.02072288 x x 6 0.00000000 x y 6 0.00000000 x z 6 -0.12450316 y x 6 0.00000000 y y 6 0.00000000 y z 6 1.83638799 z x 6 -0.12450316 z y 6 1.83638799 z z 6 0.00000000 x x 7 -0.27684768 x y 7 0.17124311 x z 7 0.00000000 y x 7 0.17124311 y y 7 -3.42487245 y z 7 0.00000000 z x 7 0.00000000 z y 7 0.00000000 z z 7 -0.08055138 x x 8 -0.75822939 x y 8 -0.05347744 x z 8 0.00000000 y x 8 -0.05347744 y y 8 8.66855530 y z 8 0.00000000 z x 8 0.00000000 z y 8 0.00000000 z z 8 -0.06474206 x x 9 0.00000000 x y 9 0.00000000 x z 9 -0.62834658 y x 9 0.00000000 y y 9 0.00000000 y z 9 0.41050154 z x 9 -0.62834658 z y 9 0.41050154 z z 9 0.00000000 x x 10 0.27684768 x y 10 -0.17124311 x z 10 0.00000000 y x 10 -0.17124311 y y 10 3.42487245 y z 10 0.00000000 z x 10 0.00000000 z y 10 0.00000000 z z 10 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0.00000000 3659.43 -0.94021403 1.84989559 63.73490448 0.19200705 3712.83 0.00000000 0.00000000 0.00000000 0.00000000 3712.94 -1.01880632 2.63239962 95.21517869 0.27931660 3718.17 0.00000000 0.00000000 0.00000000 0.00000000 3725.39 -0.43799457 2.78533091 62.93924406 0.58676874 3742.68 0.00000000 0.00000000 0.00000000 0.00000000 3745.83 -1.19453715 2.33956683 102.52636606 0.19070432 3817.17 0.00000000 0.00000000 0.00000000 0.00000000 3817.24 0.53860643 4.08951376 130.12321950 0.62754014 ************************************************************ ************************************************************ * * * job option complete at 36.16 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 36.16 seconds *summary of dumpfile on ed3 at block 1 * *current length= 676 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 282 41 * 205 5 260 4 * 206 6 264 4 * 207 7 331 4 * 208 8 335 41 * 209 9 376 1 * 213 13 201 1 * 214 14 390 5 * 219 19 399 4 * 220 20 403 4 * 221 21 407 4 * 222 22 411 4 * 223 23 415 4 * 224 24 419 4 * 225 25 423 4 * 226 26 427 4 * 227 27 431 4 * 228 28 435 4 * 229 29 439 4 * 230 30 443 4 * 231 31 645 4 * 232 32 649 4 * 233 33 653 4 * 242 42 323 4 * 244 44 193 7 * 246 46 624 8 * 250 50 584 40 * 252 52 640 5 * 253 53 221 4 * 255 55 675 2 * 260 60 632 8 * 265 65 657 6 * 266 66 464 120 * 270 70 663 4 * 271 71 667 4 * 272 72 671 4 * 303 103 200 1 * 304 104 395 4 * 408 101 7 14 * 420 100 122 71 * 421 25 268 1 * 466 1004 447 17 * 467 167 269 13 * 470 1005 202 15 * 490 51 250 5 * 491 1 61 61 * 492 2 225 25 * 493 15 6 1 * 494 16 330 1 * 495 17 377 13 * 496 18 21 40 * 497 19 255 5 * 499 99 327 3 * 501 21 2 4 * 504 23 217 4 *summary of vector sections * *section type created: title: * 1 rhf 10:07:03 on Apr 12 divinylbenzene singlepoint file positions lfn block length =================== ed2 1040 1040 ed3 283 283 ed6 1445 1445 ed7 13 13 ed12 2641 2641 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.03 0.03 0.07 vector generation 0.01 0.03 0.01 0.04 2e-integral evaluation 0.23 0.64 0.24 0.65 scf 0.44 1.22 0.45 1.21 1e-integral derivatives 0.34 0.94 0.88 2.35 2e-integral derivatives 13.60 37.61 13.72 36.61 integral transformation 1.58 4.37 1.64 4.37 coupled hartree-fock eqtns. 7.36 20.35 7.72 20.61 1e-integral 2nd derivatives 0.13 0.36 0.12 0.32 2e-integral 2nd derivatives 11.64 32.19 11.69 31.20 other 0.82 2.27 0.96 2.57 ****************************************************************************** Total 36.16 37.47 ****************************************************************************** Memory high water mark ====================== *** accurate heap memory high water mark not available *** allocation of ALL memory occurred at some point *** the high water mark below excludes such allocations heap memory high water mark = 1030596 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/water_mp3.out0000664000175000017500000006406712106006202021504 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/vmware/Tools/GAMESS-UK-7.0/myruns/water_mp3.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> water singlepoint >>>>> GEOMETRY BOHR >>>>> 0.0000000000 -0.1260041826 0.0000000000 8.00 o >>>>> 1.4941102553 0.9998886515 0.0000000000 1.00 h >>>>> -1.4941102553 0.9998886515 0.0000000000 1.00 h >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE SCF >>>>> SCFTYPE MP3 >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : vmware-bavm GAMESS-UK Executable: /home/vmware/Tools/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name vmware date Feb 16 2007 time 06:11:08 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/vmware/Tools/GAMESS-UK-7.0/myruns/water_mp3.pun ****************************************************************************************** * * * water singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 o 0.000000 -0.126004 0.000000 optimise 2 h 1.494110 0.999889 0.000000 optimise 3 h -1.494110 0.999889 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnv order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * o 8.0 0.0000000 0.0000000 -0.2251786 2 * * 1s 2sp * * * * * * h 1.0 0.0000000 1.4941103 0.9007143 1 * * 1s * * * * * * h 1.0 0.0000000 -1.4941103 0.9007143 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= o 1 1s 1 130.709321 4.251943 ( 0.154329 ) 1 1s 2 23.808866 4.112294 ( 0.535328 ) 1 1s 3 6.443608 1.281623 ( 0.444635 ) 2 2sp 4 5.033151 -0.239413 ( -0.099967 ) 1.675450 ( 0.155916 ) 2 2sp 5 1.169596 0.320234 ( 0.399513 ) 1.053568 ( 0.607684 ) 2 2sp 6 0.380389 0.241686 ( 0.700115 ) 0.166903 ( 0.391957 ) h 4 1s 7 3.425251 0.276934 ( 0.154329 ) 4 1s 8 0.623914 0.267839 ( 0.535328 ) 4 1s 9 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 4 total number of basis functions 7 number of electrons 10 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 5 number of occupied orbitals (beta ) 5 total number of atoms 3 **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE scf * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Level shifting * * Level shifter = 1.000 to cycle 5 then 0.300 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 the following orbitals included in active list ============================================== function e/i label function e/i label function e/i label function e/i label function e/i label -------------------------------------------------------------------------------------------------------------- 1 1 2 2 3 3 4 4 5 5 6 6 7 7 no functions specified in frozen core list secondary mainfile ------------------ ddnames ed4 starting blocks 1 terminal blocks 0 2-electron mo integral files ---------------------------- ddnames ed6 starting blocks 1 terminal blocks 0 4-index accuracy factor 0.1E-09 blocking factor for sort file = 10 route transformed core hamiltonian to section 466 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--2 1.8708287 1--3 1.8708287 (0.9900000) (0.9900000) =========== bond angles =========== 2--1--3 106.000000 =============== dihedral angles =============== --- none --- ***************** vector generation ***************** point group used for symmetry adaption: C2v ============================== irrep no. of symmetry adapted basis functions ============================== 1 4 2 1 3 2 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -74.71095595 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.01 seconds end of 2-electron integral evaluation at 0.01 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 8.887006908620 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -74.92312952 -83.81013643 -83.81013643 0.13956078 1.000 1.000 0.000000000 2 2 -74.95675063 -83.84375754 -0.03362111 0.06001019 1.000 1.000 0.000000000 3 3 -74.96278020 -83.84978711 -0.00602957 0.02425435 1.000 0.000 0.000000000 4 4 -74.96392692 -83.85093383 -0.00114672 0.01070627 1.000 0.000 0.000000000 5 0 -74.96421217 -83.85121908 -0.00028526 0.00475233 0.000 0.000 0.000001230 6 1 -74.96432812 -83.85133503 -0.00011595 0.00040270 0.000 0.000 0.000000086 7 2 -74.96432877 -83.85133568 -0.00000065 0.00005581 0.000 0.000 0.000000000 8 3 -74.96432879 -83.85133570 -0.00000002 0.00000024 0.000 0.000 0.000000000 9 4 -74.96432879 -83.85133570 0.00000000 0.00000001 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 9 cycles at 0.01 seconds -------------- electronic energy -83.8513356998 nuclear energy 8.8870069086 total energy -74.9643287912 convergence on density 0.0000000789 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.1395608 ( 3 7) (*) 0.1395608 ( 3 7) 2 0.0600102 ( 3 7) (*) 0.0600102 ( 3 7) 3 0.0242543 ( 3 7) (*) 0.0242543 ( 3 7) 4 0.0107063 ( 3 7) (*) 0.0107063 ( 3 7) 5 0.0065240 ( 2 6) 0.0047523 ( 3 7) (*) 6 0.0005942 ( 4 6) 0.0004027 ( 4 6) (*) 7 0.0001031 ( 4 6) 0.0000558 ( 4 6) (*) 8 0.0000002 ( 1 6) 0.0000002 ( 1 6) (*) 9 0.0000000 ( 4 6) 0.0000000 ( 4 6) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 1 -20.24375469 -550.8660 2.0000 2 1 -1.25064475 -34.0321 2.0000 3 3 -0.60316625 -16.4131 2.0000 4 1 -0.44546984 -12.1220 2.0000 5 2 -0.38821461 -10.5640 2.0000 6 1 0.57074831 15.5310 0.0000 7 3 0.70859165 19.2819 0.0000 ======================================================== ====================================================================================== SYMMETRY ASSIGNMENT ====================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy energy (a.u.) energy (e.v) ====================================================================================== 1 1 - 1 1 a1 -20.24375469 -550.8660 1 2.000000 2 2 - 2 2 a1 -1.25064475 -34.0321 1 2.000000 3 3 - 3 1 b2 -0.60316625 -16.4131 1 2.000000 4 4 - 4 3 a1 -0.44546984 -12.1220 1 2.000000 5 5 - 5 1 b1 -0.38821461 -10.5640 1 2.000000 6 6 - 6 4 a1 0.57074831 15.5310 1 0.000000 7 7 - 7 2 b2 0.70859165 19.2819 1 0.000000 ====================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 4 a1 0 a2 1 b1 2 b2 --------------------------------------------------------------------------- Symmetry assignment was successfull. Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 0.5707 0.7086 1 2 3 4 5 6 7 1 1 o s -0.9942 -0.2342 0.0000 0.1005 0.0000 -0.1284 0.0000 2 1 o s -0.0259 0.8459 0.0000 -0.5214 0.0000 0.8325 0.0000 3 1 o x 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 4 1 o y 0.0000 0.0000 -0.6033 0.0000 0.0000 0.0000 -0.9765 5 1 o z -0.0040 0.1170 0.0000 0.7743 0.0000 0.7326 0.0000 6 2 h s 0.0056 0.1564 -0.4464 0.2891 0.0000 -0.7758 0.8089 7 3 h s 0.0056 0.1564 0.4464 0.2891 0.0000 -0.7758 -0.8089 end of closed shell scf at 0.01 seconds -------------------------------------------------------------------------------------------------------- commence mp integral transformation at 0.01 seconds route transformed core hamiltonian to section 466 effective nuclear repulsion term 0.888700690862E+01 ======================================================================================================== *********************** integral transformation *********************** start of 4-index transformation at 0.01 seconds performing in-core transformation all integral subsets to be generated end of 4-index transformation at 0.01 seconds *********************************************** mp3 calculation *********************************************** second order contributions *********************************************** e2(aa) 0.00437310 e2(ba) 0.07172677 second order perturbation energy -0.03804993 *********************************************** third order contributions *********************************************** e3(aa) -0.00002099 e3(ab) 0.00000000 e3(ba) -0.01045854 e3(bb) 0.00000000 third order perturbation energy -0.01050052 *********************************************** total energy (mp3) -75.01287925 *********************************************** expectation value of S**2 0.00000000 ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 0.01 seconds mp3 density matrix not found analysing scf density matrix dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.6584044 0.6584044 total dipole moment = 0.6584044 (a.u.) 1.6733879 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 o s 1.99775 1.99609 2 1 o s 1.83608 1.69744 3 1 o x 2.00000 2.00000 4 1 o y 1.05644 1.08303 5 1 o z 1.44894 1.46130 6 2 h s 0.83039 0.88107 7 3 h s 0.83039 0.88107 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 o 8.0 8.33921 8.23786 2 h 1.0 0.83039 0.88107 3 h 1.0 0.83039 0.88107 mp3 density matrix not found **** mp2 natural orbitals not generated end of wavefunction analysis at 0.01 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 0.01 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 0.01 seconds *summary of dumpfile on ed3 at block 1 * *current length= 341 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 237 34 * 205 5 232 1 * 206 6 233 1 * 207 7 276 1 * 208 8 277 34 * 209 9 311 1 * 213 13 194 1 * 219 19 316 1 * 220 20 317 1 * 221 21 318 1 * 222 22 319 1 * 223 23 320 1 * 224 24 321 1 * 225 25 322 1 * 226 26 323 1 * 227 27 324 1 * 228 28 325 1 * 229 29 326 1 * 230 30 327 1 * 242 42 271 1 * 244 44 186 7 * 253 53 214 4 * 303 103 193 1 * 304 104 312 4 * 408 101 7 7 * 420 100 115 71 * 466 1004 328 14 * 467 167 234 3 * 470 1005 195 15 * 490 51 225 5 * 491 1 54 61 * 492 2 218 7 * 493 15 6 1 * 494 16 275 1 * 496 18 14 40 * 497 19 230 2 * 499 99 272 3 * 501 21 2 4 * 504 23 210 4 *summary of vector sections * *section type created: title: * 1 rhf 06:11:08 on Feb 16 water singlepoint file positions lfn block length =================== ed2 3 3 ed3 238 238 ed6 3 3 ed7 17 17 ed16 29 29 ed17 29 29 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.00 0.00 0.02 29.65 vector generation 0.00 0.00 0.00 3.39 2e-integral evaluation 0.00 0.00 0.00 4.40 scf 0.00 0.00 0.02 23.66 integral transformation 0.00 0.00 0.01 8.24 wave-function analysis 0.00 0.00 0.00 3.25 other 0.01 100.00 0.02 27.40 ****************************************************************************** Total 0.01 0.07 ****************************************************************************** Memory high water mark ====================== *** accurate heap memory high water mark not available *** allocation of ALL memory occurred at some point *** the high water mark below excludes such allocations heap memory high water mark = 126866 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.out0000664000175000017500000051367712106006202021570 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene unrestricted singlepoint >>>>> CHARGE 1 >>>>> MULT 2 >>>>> GEOMETRY BOHR >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c >>>>> -0.1166458 2.7143888 0.0000000 6.00 c >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c >>>>> 2.2392860 1.4172706 0.0000000 6.00 c >>>>> -2.3567551 1.2310707 0.0000000 6.00 c >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h >>>>> 4.0009447 2.5162963 0.0000000 1.00 h >>>>> -4.2068094 2.1695281 0.0000000 1.00 h >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h >>>>> -0.1454108 5.5477077 0.0000000 6.00 c >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c >>>>> 1.7354085 6.4378523 0.0000000 1.00 h >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h >>>>> -2.2010031 7.0417896 0.0000000 6.00 c >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c >>>>> -4.1327529 6.2955339 0.0000000 1.00 h >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h >>>>> -2.0287924 9.1061355 0.0000000 1.00 h >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h >>>>> END >>>>> IPRINT S >>>>> BASIS STO3G >>>>> RUNTYPE SCF >>>>> SCFTYPE UHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Apr 12 2006 time 10:17:06 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.pun ****************************************************************************************** * * * divinylbenzene unrestricted singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 0.116646 -2.714389 0.000000 optimise 2 c -0.116646 2.714389 0.000000 optimise 3 c -2.239286 -1.417271 0.000000 optimise 4 c 2.239286 1.417271 0.000000 optimise 5 c -2.356755 1.231071 0.000000 optimise 6 c 2.356755 -1.231071 0.000000 optimise 7 h -4.000945 -2.516296 0.000000 optimise 8 h 4.000945 2.516296 0.000000 optimise 9 h -4.206809 2.169528 0.000000 optimise 10 h 4.206809 -2.169528 0.000000 optimise 11 c -0.145411 5.547708 0.000000 optimise 12 c 0.145411 -5.547708 0.000000 optimise 13 h 1.735409 6.437852 0.000000 optimise 14 h -1.735409 -6.437852 0.000000 optimise 15 c -2.201003 7.041790 0.000000 optimise 16 c 2.201003 -7.041790 0.000000 optimise 17 h -4.132753 6.295534 0.000000 optimise 18 h 4.132753 -6.295534 0.000000 optimise 19 h -2.028792 9.106136 0.000000 optimise 20 h 2.028792 -9.106136 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.5062219 0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.0084126 1.7424433 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.0084126 -1.7424433 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 4.4741943 1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 -3.5914740 3.0830848 0.0000000 1 * * 1s * * * * * * h 1.0 3.5914740 -3.0830848 0.0000000 1 * * 1s * * * * * * c 6.0 1.1407401 5.4311064 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 3.1763691 5.8624452 0.0000000 1 * * 1s * * * * * * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * * 1s * * * * * * c 6.0 -0.5138755 7.3598334 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 -7.3598334 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.5657997 7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 2.5657997 -7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 0.1307943 9.3284830 0.0000000 1 * * 1s * * * * * * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 69 charge of molecule 1 state multiplicity 2 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 34 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE scf * * SCF TYPE uhf * * Molecular orbital starting point atoms * * Route a-vectors to section 2 * * Route b-vectors to section 3 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-5 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Beta hamiltonian :- * * Occupied-occupied orbital mixing * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-09 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ======================================================================================================== list of 1-electron integrals in section 492 ------------------------------------------- potnuc,dx,dy,dz = 445.59072821 0.00000000 0.00000000 0.00000000 ******************************************************************************************************** s-matrix over gaussian basis set ---------------------------------- 1 2 3 4 5 6 7 8 9 10 11 12 1 1.0000 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0.0000 0.0000 0.0000 0.0428 -0.0462 0.0538 0.0000 0.0000 0.0055 0.0000 0.0058 41 0.0000 0.0000 0.0000 0.0428 0.3929 -0.2654 0.3094 0.0000 0.0000 0.0989 0.0000 0.1019 42 0.0000 0.0000 0.0000 0.0462 0.2654 -0.0036 0.2785 0.0000 0.0000 0.1163 0.0000 0.0328 43 0.0000 0.0000 0.0000 -0.0538 -0.3094 0.2785 -0.0894 0.0000 0.0000 -0.0518 0.0000 -0.1264 44 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2353 0.0000 0.0000 0.0000 0.0000 45 0.1255 -0.0509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0552 0.0000 46 0.0000 0.0000 0.0000 0.0061 0.1062 -0.1255 0.0509 0.0000 0.0000 0.0146 0.0000 0.0552 47 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0614 0.0000 0.0614 0.0000 48 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4874 0.0000 0.4872 0.0000 49 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4610 0.0000 0.1448 0.0000 50 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0628 0.0000 0.4420 0.0000 51 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.0000 1.0000 0.2484 0.0000 0.0000 0.0000 0.0000 0.0614 0.0000 0.0614 53 0.0000 0.0000 0.0000 0.2484 1.0000 0.0000 0.0000 0.0000 0.0000 0.4874 0.0000 0.4872 54 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.4610 0.0000 -0.1448 55 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0628 0.0000 -0.4420 56 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 57 -0.4610 -0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.1499 0.0000 58 0.0000 0.0000 0.0000 0.0614 0.4874 0.4610 0.0628 0.0000 0.0000 1.0000 0.0000 0.1499 59 0.1448 0.4420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1499 0.0000 1.0000 0.0000 60 0.0000 0.0000 0.0000 0.0614 0.4872 -0.1448 -0.4420 0.0000 0.0000 0.1499 0.0000 1.0000 ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.24 seconds -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ******************* uhf scf calculation ******************* ----- nuclear energy ----- = 445.590728211204 use symmetry adapted jacobi diagonalisation convergence data ================ maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 5 punch out option = 0 ========================================================================================================== cycle total electronic e conv. tester virtual damping diis energy energy shift -a- -b- ========================================================================================================== 1 1 -381.99620155 -827.58692977 -827.58692977 0.04542035 1.00 1.00 1.000 0.000000000 2 2 -382.06343021 -827.65415842 -0.06722865 0.02230194 1.00 1.00 1.000 0.000000000 3 3 -382.07534820 -827.66607641 -0.01191799 0.01460215 1.00 1.00 0.000 0.000000000 4 0 -382.07892068 -827.66964889 -0.00357248 0.00731931 0.00 0.00 0.000 0.000480370 5 1 -382.08087738 -827.67160559 -0.00195670 0.00313487 0.00 0.00 0.000 0.000120939 6 2 -382.08109181 -827.67182002 -0.00021443 0.00282283 0.00 0.00 0.000 0.000044318 7 3 -382.08120703 -827.67193524 -0.00011523 0.00184969 0.00 0.00 0.000 0.000010009 8 4 -382.08125443 -827.67198264 -0.00004739 0.00050567 0.00 0.00 0.000 0.000001038 9 5 -382.08126153 -827.67198974 -0.00000710 0.00018874 0.00 0.00 0.000 0.000000261 10 6 -382.08126226 -827.67199047 -0.00000073 0.00007219 0.00 0.00 0.000 0.000000019 11 7 -382.08126239 -827.67199060 -0.00000013 0.00002578 0.00 0.00 0.000 0.000000004 12 8 -382.08126240 -827.67199061 -0.00000001 0.00001194 0.00 0.00 0.000 0.000000001 13 9 -382.08126240 -827.67199061 0.00000000 0.00000775 0.00 0.00 0.000 0.000000000 --------------- energy converged --------------- -------------- final energies after 13 cycles at 46.22 seconds -------------- number of quadrature points 110024 integrated electron count 68.9997024360 relative error -0.43E-05 XC energy -46.3901052227 electronic energy -827.6719906128 nuclear energy 445.5907282112 total energy -382.0812624016 convergence on density 0.0000045228 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Alpha (somo/vmo) Beta (somo/vmo) Alpha (somo/vmo) Beta (somo/vmo) 1 0.0454203 ( 31 51) 0.0444794 ( 31 51) (*) 0.0454203 ( 31 51) 0.0444794 ( 31 51) 2 0.0223019 ( 27 48) 0.0211277 ( 26 48) (*) 0.0223019 ( 27 48) 0.0211277 ( 26 48) 3 0.0131325 ( 16 45) 0.0146022 ( 16 45) (*) 0.0131325 ( 16 45) 0.0146022 ( 16 45) 4 0.0067443 ( 16 45) 0.0081826 ( 16 45) 0.0058468 ( 16 45) 0.0073193 ( 34 36) (*) 5 0.0022255 ( 33 36) 0.0011369 ( 28 39) 0.0031349 ( 33 36) 0.0017350 ( 20 44) (*) 6 0.0011527 ( 33 36) 0.0030248 ( 34 36) 0.0010105 ( 28 39) 0.0028228 ( 34 36) (*) 7 0.0017227 ( 35 38) 0.0010283 ( 32 38) 0.0018497 ( 35 38) 0.0004126 ( 26 58) (*) 8 0.0005656 ( 33 39) 0.0008224 ( 34 39) 0.0003394 ( 28 36) 0.0005057 ( 34 39) (*) 9 0.0001232 ( 33 39) 0.0000890 ( 33 40) 0.0001887 ( 28 36) 0.0001655 ( 33 40) (*) 10 0.0000599 ( 33 39) 0.0000496 ( 34 39) 0.0000722 ( 34 40) 0.0000621 ( 32 35) (*) 11 0.0000063 ( 29 55) 0.0000133 ( 32 35) 0.0000109 ( 29 55) 0.0000258 ( 32 35) (*) 12 0.0000093 ( 34 40) 0.0000060 ( 33 35) 0.0000119 ( 34 40) 0.0000051 ( 34 39) (*) 13 0.0000035 ( 34 40) 0.0000081 ( 33 35) 0.0000016 ( 33 36) 0.0000078 ( 33 35) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ----------------- spin sz = 0.500 s-squared = 0.778 ----------------- -------------------------------------------------------------------------------------------------------- ----- alpha set ----- ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.25368774 -279.0198 1.0000 2 1 -10.25363922 -279.0184 1.0000 3 3 -10.21919565 -278.0812 1.0000 4 1 -10.21915844 -278.0802 1.0000 5 3 -10.21786501 -278.0450 1.0000 6 1 -10.21780820 -278.0434 1.0000 7 3 -10.21779091 -278.0430 1.0000 8 1 -10.21774022 -278.0416 1.0000 9 3 -10.21520601 -277.9726 1.0000 10 1 -10.21520584 -277.9726 1.0000 11 1 -1.02023421 -27.7623 1.0000 12 3 -0.96139361 -26.1611 1.0000 13 1 -0.92138150 -25.0723 1.0000 14 3 -0.89860964 -24.4527 1.0000 15 3 -0.87677662 -23.8585 1.0000 16 1 -0.78659899 -21.4047 1.0000 17 1 -0.75944507 -20.6658 1.0000 18 3 -0.72265109 -19.6645 1.0000 19 1 -0.70362322 -19.1467 1.0000 20 1 -0.65036087 -17.6974 1.0000 21 3 -0.63463835 -17.2696 1.0000 22 3 -0.60377672 -16.4298 1.0000 23 3 -0.59565066 -16.2086 1.0000 24 1 -0.58758077 -15.9890 1.0000 25 3 -0.56800050 -15.4562 1.0000 26 3 -0.55233940 -15.0301 1.0000 27 1 -0.53717444 -14.6174 1.0000 28 2 -0.53319997 -14.5093 1.0000 29 3 -0.50104559 -13.6343 1.0000 30 1 -0.49300115 -13.4154 1.0000 31 1 -0.48221751 -13.1219 1.0000 32 4 -0.47326768 -12.8784 1.0000 33 2 -0.41777964 -11.3685 1.0000 34 4 -0.39389740 -10.7186 1.0000 35 4 -0.36972333 -10.0608 1.0000 36 2 -0.17744635 -4.8286 0.0000 37 2 -0.11125104 -3.0273 0.0000 38 4 -0.09452239 -2.5721 0.0000 39 2 -0.02994107 -0.8147 0.0000 40 4 0.05981958 1.6278 0.0000 41 1 0.13894375 3.7809 0.0000 42 3 0.14877946 4.0485 0.0000 43 3 0.17857393 4.8593 0.0000 44 1 0.19598800 5.3332 0.0000 45 1 0.21481093 5.8454 0.0000 46 3 0.22111481 6.0169 0.0000 47 1 0.23947864 6.5166 0.0000 48 3 0.24055474 6.5459 0.0000 49 3 0.26206915 7.1313 0.0000 50 1 0.28516918 7.7599 0.0000 51 1 0.32038430 8.7182 0.0000 52 3 0.34321289 9.3394 0.0000 53 1 0.37910193 10.3160 0.0000 54 3 0.39825108 10.8371 0.0000 55 3 0.42569572 11.5839 0.0000 56 1 0.43680705 11.8862 0.0000 57 1 0.47786497 13.0035 0.0000 58 3 0.50473546 13.7347 0.0000 59 1 0.56694722 15.4276 0.0000 60 3 0.58098429 15.8095 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.25368774 -279.0198 1 1.000000 1 bu 2 2 - 2 1 ag -10.25363922 -279.0184 1 1.000000 1 ag 3 3 - 3 2 bu -10.21919565 -278.0812 1 1.000000 2 bu 4 4 - 4 2 ag -10.21915844 -278.0802 1 1.000000 2 ag 5 5 - 5 3 bu -10.21786501 -278.0450 1 1.000000 3 bu 6 6 - 6 3 ag -10.21780820 -278.0434 1 1.000000 3 ag 7 7 - 7 4 bu -10.21779091 -278.0430 1 1.000000 4 bu 8 8 - 8 4 ag -10.21774022 -278.0416 1 1.000000 4 ag 9 9 - 10 1 e? -10.21520601 -277.9726 2 2.000000 5 ag 5 bu 10 11 - 11 6 ag -1.02023421 -27.7623 1 1.000000 6 ag 11 12 - 12 6 bu -0.96139361 -26.1611 1 1.000000 6 bu 12 13 - 13 7 ag -0.92138150 -25.0723 1 1.000000 7 ag 13 14 - 14 7 bu -0.89860964 -24.4527 1 1.000000 7 bu 14 15 - 15 8 bu -0.87677662 -23.8585 1 1.000000 8 bu 15 16 - 16 8 ag -0.78659899 -21.4047 1 1.000000 8 ag 16 17 - 17 9 ag -0.75944507 -20.6658 1 1.000000 9 ag 17 18 - 18 9 bu -0.72265109 -19.6645 1 1.000000 9 bu 18 19 - 19 10 ag -0.70362322 -19.1467 1 1.000000 10 ag 19 20 - 20 11 ag -0.65036087 -17.6974 1 1.000000 11 ag 20 21 - 21 10 bu -0.63463835 -17.2696 1 1.000000 10 bu 21 22 - 22 11 bu -0.60377672 -16.4298 1 1.000000 11 bu 22 23 - 23 12 bu -0.59565066 -16.2086 1 1.000000 12 bu 23 24 - 24 12 ag -0.58758077 -15.9890 1 1.000000 12 ag 24 25 - 25 13 bu -0.56800050 -15.4562 1 1.000000 13 bu 25 26 - 26 14 bu -0.55233940 -15.0301 1 1.000000 14 bu 26 27 - 27 13 ag -0.53717444 -14.6174 1 1.000000 13 ag 27 28 - 28 1 au -0.53319997 -14.5093 1 1.000000 1 au 28 29 - 29 15 bu -0.50104559 -13.6343 1 1.000000 15 bu 29 30 - 30 14 ag -0.49300115 -13.4154 1 1.000000 14 ag 30 31 - 31 15 ag -0.48221751 -13.1219 1 1.000000 15 ag 31 32 - 32 1 bg -0.47326768 -12.8784 1 1.000000 1 bg 32 33 - 33 2 au -0.41777964 -11.3685 1 1.000000 2 au 33 34 - 34 2 bg -0.39389740 -10.7186 1 1.000000 2 bg 34 35 - 35 3 bg -0.36972333 -10.0608 1 1.000000 3 bg 35 36 - 36 3 au -0.17744635 -4.8286 1 0.000000 3 au 36 37 - 37 4 au -0.11125104 -3.0273 1 0.000000 4 au 37 38 - 38 4 bg -0.09452239 -2.5721 1 0.000000 4 bg 38 39 - 39 5 au -0.02994107 -0.8147 1 0.000000 5 au 39 40 - 40 5 bg 0.05981958 1.6278 1 0.000000 5 bg 40 41 - 41 16 ag 0.13894375 3.7809 1 0.000000 16 ag 41 42 - 42 16 bu 0.14877946 4.0485 1 0.000000 16 bu 42 43 - 43 17 bu 0.17857393 4.8593 1 0.000000 17 bu 43 44 - 44 17 ag 0.19598800 5.3332 1 0.000000 17 ag 44 45 - 45 18 ag 0.21481093 5.8454 1 0.000000 18 ag 45 46 - 46 18 bu 0.22111481 6.0169 1 0.000000 18 bu 46 47 - 47 19 ag 0.23947864 6.5166 1 0.000000 19 ag 47 48 - 48 19 bu 0.24055474 6.5459 1 0.000000 19 bu 48 49 - 49 20 bu 0.26206915 7.1313 1 0.000000 20 bu 49 50 - 50 20 ag 0.28516918 7.7599 1 0.000000 20 ag 50 51 - 51 21 ag 0.32038430 8.7182 1 0.000000 21 ag 51 52 - 52 21 bu 0.34321289 9.3394 1 0.000000 21 bu 52 53 - 53 22 ag 0.37910193 10.3160 1 0.000000 22 ag 53 54 - 54 22 bu 0.39825108 10.8371 1 0.000000 22 bu 54 55 - 55 23 bu 0.42569572 11.5839 1 0.000000 23 bu 55 56 - 56 23 ag 0.43680705 11.8862 1 0.000000 23 ag 56 57 - 57 24 ag 0.47786497 13.0035 1 0.000000 24 ag 57 58 - 58 24 bu 0.50473546 13.7347 1 0.000000 24 bu 58 59 - 59 25 ag 0.56694722 15.4276 1 0.000000 25 ag 59 60 - 60 25 bu 0.58098429 15.8095 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. 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=================================================================================================================== 1 1 - 1 1 bu -10.25070257 -278.9385 1 1.000000 1 bu 2 2 - 2 1 ag -10.25065842 -278.9373 1 1.000000 1 ag 3 3 - 3 2 bu -10.21888416 -278.0727 1 1.000000 2 bu 4 4 - 4 2 ag -10.21885114 -278.0718 1 1.000000 2 ag 5 5 - 6 1 e? -10.21864984 -278.0663 2 2.000000 3 ag 3 bu 6 7 - 7 4 bu -10.21763379 -278.0387 1 1.000000 4 bu 7 8 - 8 4 ag -10.21752624 -278.0357 1 1.000000 4 ag 8 9 - 10 2 e? -10.21074984 -277.8514 2 2.000000 5 ag 5 bu 9 11 - 11 6 ag -1.01417176 -27.5973 1 1.000000 6 ag 10 12 - 12 6 bu -0.95394069 -25.9583 1 1.000000 6 bu 11 13 - 13 7 ag -0.91351186 -24.8582 1 1.000000 7 ag 12 14 - 14 7 bu -0.89696937 -24.4080 1 1.000000 7 bu 13 15 - 15 8 bu -0.86459107 -23.5269 1 1.000000 8 bu 14 16 - 16 8 ag -0.78125887 -21.2593 1 1.000000 8 ag 15 17 - 17 9 ag -0.75543061 -20.5565 1 1.000000 9 ag 16 18 - 18 9 bu -0.71873626 -19.5580 1 1.000000 9 bu 17 19 - 19 10 ag -0.70048121 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36 38 - 38 4 bg -0.07382089 -2.0088 1 0.000000 4 bg 37 39 - 39 5 au -0.00856729 -0.2331 1 0.000000 5 au 38 40 - 40 5 bg 0.07601824 2.0686 1 0.000000 5 bg 39 41 - 41 16 ag 0.14143222 3.8486 1 0.000000 16 ag 40 42 - 42 16 bu 0.15074246 4.1020 1 0.000000 16 bu 41 43 - 43 17 bu 0.18039665 4.9089 1 0.000000 17 bu 42 44 - 44 17 ag 0.19740500 5.3717 1 0.000000 17 ag 43 45 - 45 18 ag 0.22048742 5.9998 1 0.000000 18 ag 44 46 - 46 18 bu 0.22645128 6.1621 1 0.000000 18 bu 45 47 - 47 19 bu 0.24184036 6.5809 1 0.000000 19 bu 46 48 - 48 19 ag 0.24607245 6.6960 1 0.000000 19 ag 47 49 - 49 20 bu 0.26932698 7.3288 1 0.000000 20 bu 48 50 - 50 20 ag 0.29043252 7.9031 1 0.000000 20 ag 49 51 - 51 21 ag 0.32414647 8.8206 1 0.000000 21 ag 50 52 - 52 21 bu 0.34668382 9.4338 1 0.000000 21 bu 51 53 - 53 22 ag 0.38056282 10.3557 1 0.000000 22 ag 52 54 - 54 22 bu 0.40036804 10.8947 1 0.000000 22 bu 53 55 - 55 23 bu 0.42999432 11.7009 1 0.000000 23 bu 54 56 - 56 23 ag 0.43934745 11.9554 1 0.000000 23 ag 55 57 - 57 24 ag 0.48165134 13.1065 1 0.000000 24 ag 56 58 - 58 24 bu 0.51013379 13.8816 1 0.000000 24 bu 57 59 - 59 25 ag 0.57066075 15.5286 1 0.000000 25 ag 58 60 - 60 25 bu 0.58416016 15.8960 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ============ eigenvectors ============ -10.2507 -10.2507 -10.2189 -10.2189 -10.2186 -10.2186 -10.2176 -10.2175 -10.2107 -10.2107 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.7003 -0.7003 0.0107 -0.0056 0.0109 -0.0109 -0.0062 -0.0117 0.0002 -0.0002 2 1 c s 0.0309 -0.0308 -0.0076 0.0036 -0.0051 0.0050 0.0045 0.0074 0.0001 -0.0001 3 1 c x 0.0001 0.0000 -0.0032 0.0049 0.0006 -0.0004 -0.0041 -0.0019 0.0000 0.0000 4 1 c y 0.0010 -0.0008 -0.0025 0.0008 0.0040 -0.0041 0.0025 0.0031 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.7003 -0.7003 -0.0107 -0.0056 -0.0109 -0.0109 0.0062 -0.0117 0.0002 0.0002 7 2 c s -0.0309 -0.0308 0.0076 0.0036 0.0051 0.0050 -0.0045 0.0074 0.0001 0.0001 8 2 c x 0.0001 0.0000 -0.0032 -0.0049 0.0006 0.0004 -0.0041 0.0019 0.0000 0.0000 9 2 c y 0.0010 0.0008 -0.0025 -0.0008 0.0040 0.0041 0.0025 -0.0031 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s -0.0077 0.0081 0.1786 0.2062 -0.0019 0.0289 -0.6773 -0.6688 0.0012 -0.0005 12 3 c s 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0.0019 0.0019 0.0000 0.0001 -0.0040 -0.0040 -0.0001 -0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s -0.0080 0.0083 0.6769 -0.6682 0.0144 -0.0277 0.1795 -0.2082 0.0015 -0.0013 27 6 c s -0.0071 0.0064 0.0317 -0.0313 0.0008 -0.0016 0.0014 -0.0030 0.0000 0.0000 28 6 c x 0.0042 -0.0041 -0.0006 0.0003 0.0000 -0.0001 -0.0009 0.0008 0.0000 0.0000 29 6 c y 0.0013 -0.0016 0.0019 -0.0019 0.0000 -0.0001 -0.0040 0.0040 0.0001 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s 0.0002 -0.0001 -0.0018 -0.0019 0.0000 -0.0002 0.0060 0.0060 0.0000 0.0000 32 8 h s -0.0002 -0.0001 0.0018 -0.0019 0.0000 -0.0002 -0.0060 0.0060 0.0000 0.0000 33 9 h s -0.0002 -0.0001 0.0061 0.0061 0.0003 0.0004 0.0014 0.0019 0.0001 0.0001 34 10 h s 0.0002 -0.0001 -0.0061 0.0061 -0.0003 0.0004 -0.0014 0.0019 0.0001 -0.0001 35 11 c s 0.0097 0.0098 0.0137 0.0351 -0.7000 -0.6991 0.0055 -0.0192 0.0187 0.0187 36 11 c s 0.0058 0.0059 0.0004 0.0015 -0.0310 -0.0309 0.0004 -0.0010 -0.0064 -0.0064 37 11 c x -0.0010 -0.0010 0.0000 0.0001 0.0009 0.0009 0.0000 0.0000 0.0030 0.0030 38 11 c y -0.0039 -0.0039 0.0001 0.0000 -0.0011 -0.0011 0.0000 -0.0001 -0.0034 -0.0034 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s -0.0097 0.0098 -0.0137 0.0351 0.7000 -0.6991 -0.0055 -0.0192 0.0187 -0.0187 41 12 c s -0.0058 0.0059 -0.0004 0.0015 0.0310 -0.0309 -0.0004 -0.0010 -0.0064 0.0064 42 12 c x -0.0010 0.0010 0.0000 -0.0001 0.0009 -0.0009 0.0000 0.0000 -0.0030 0.0030 43 12 c y -0.0039 0.0039 0.0001 0.0000 -0.0011 0.0011 0.0000 0.0001 0.0034 -0.0034 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 13 h s -0.0002 -0.0002 -0.0001 -0.0003 0.0064 0.0063 -0.0001 0.0003 0.0000 0.0000 46 14 h s 0.0002 -0.0002 0.0001 -0.0003 -0.0064 0.0063 0.0001 0.0003 0.0000 0.0000 47 15 c s -0.0001 -0.0001 0.0010 0.0001 0.0179 0.0178 -0.0003 0.0021 0.7004 0.7004 48 15 c s -0.0003 -0.0003 0.0000 -0.0003 0.0081 0.0081 -0.0001 0.0004 0.0303 0.0303 49 15 c x 0.0001 0.0001 -0.0001 -0.0002 0.0030 0.0030 0.0000 0.0001 0.0009 0.0009 50 15 c y 0.0002 0.0002 0.0000 0.0001 -0.0036 -0.0036 0.0001 -0.0002 -0.0010 -0.0010 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 16 c s 0.0001 -0.0001 -0.0010 0.0001 -0.0179 0.0178 0.0003 0.0021 0.7004 -0.7004 53 16 c s 0.0003 -0.0003 0.0000 -0.0003 -0.0081 0.0081 0.0001 0.0004 0.0303 -0.0303 54 16 c x 0.0001 -0.0001 -0.0001 0.0002 0.0030 -0.0030 0.0000 -0.0001 -0.0009 0.0009 55 16 c y 0.0002 -0.0002 0.0000 -0.0001 -0.0036 0.0036 0.0001 0.0002 0.0010 -0.0010 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 17 h s 0.0001 0.0001 -0.0002 -0.0002 -0.0003 -0.0003 0.0000 0.0000 -0.0062 -0.0062 58 18 h s -0.0001 0.0001 0.0002 -0.0002 0.0003 -0.0003 0.0000 0.0000 -0.0062 0.0062 59 19 h s 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0003 0.0000 0.0000 -0.0062 -0.0062 60 20 h s 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0062 0.0062 -1.0142 -0.9539 -0.9135 -0.8970 -0.8646 -0.7813 -0.7554 -0.7187 -0.7005 -0.6482 11 12 13 14 15 16 17 18 19 20 1 1 c s -0.1096 -0.1107 -0.0092 -0.0120 0.0949 0.0725 -0.0566 -0.0082 -0.0481 -0.0319 2 1 c s 0.2799 0.2945 0.0281 0.0329 -0.2630 -0.2139 0.1695 0.0226 0.1444 0.1064 3 1 c x 0.0092 -0.0018 -0.0133 -0.1325 -0.0213 0.1411 0.1932 0.0681 -0.0056 -0.0559 4 1 c y 0.0473 -0.0287 -0.1047 0.0277 -0.0713 0.0656 -0.0772 0.1542 0.1629 -0.1213 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.1096 0.1107 -0.0092 0.0120 -0.0949 0.0725 -0.0566 0.0082 -0.0481 -0.0319 7 2 c s 0.2799 -0.2945 0.0281 -0.0329 0.2630 -0.2139 0.1695 -0.0226 0.1444 0.1064 8 2 c x -0.0092 -0.0018 0.0133 -0.1325 -0.0213 -0.1411 -0.1932 0.0681 0.0056 0.0559 9 2 c y -0.0473 -0.0287 0.1047 0.0277 -0.0713 -0.0656 0.0772 0.1542 -0.1629 0.1213 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 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47 15 c s -0.0215 0.0729 -0.1133 -0.0119 0.1109 -0.0827 0.0443 0.0878 -0.0568 -0.0256 48 15 c s 0.0542 -0.1875 0.2970 0.0308 -0.2993 0.2376 -0.1315 -0.2710 0.1789 0.0928 49 15 c x 0.0113 -0.0362 0.0524 -0.0013 -0.0431 -0.0217 -0.0188 0.1098 -0.0667 -0.2213 50 15 c y -0.0204 0.0546 -0.0656 -0.0070 0.0351 0.0221 -0.0401 -0.0853 0.0759 0.0187 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 16 c s -0.0215 -0.0729 -0.1133 0.0119 -0.1109 -0.0827 0.0443 -0.0878 -0.0568 -0.0256 53 16 c s 0.0542 0.1875 0.2970 -0.0308 0.2993 0.2376 -0.1315 0.2710 0.1789 0.0928 54 16 c x -0.0113 -0.0362 -0.0524 -0.0013 -0.0431 0.0217 0.0188 0.1098 0.0667 0.2213 55 16 c y 0.0204 0.0546 0.0656 -0.0070 0.0351 -0.0221 0.0401 -0.0853 -0.0759 -0.0187 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 17 h s 0.0112 -0.0402 0.0660 0.0113 -0.0711 0.0911 -0.0278 -0.1543 0.0910 0.1806 58 18 h s 0.0112 0.0402 0.0660 -0.0113 0.0711 0.0911 -0.0278 0.1543 0.0910 0.1806 59 19 h s 0.0079 -0.0340 0.0628 0.0062 -0.0772 0.0831 -0.0636 -0.1203 0.0923 0.0059 60 20 h s 0.0079 0.0340 0.0628 -0.0062 0.0772 0.0831 -0.0636 0.1203 0.0923 0.0059 -0.6326 -0.6010 -0.5929 -0.5847 -0.5673 -0.5494 -0.5352 -0.5169 -0.4994 -0.4915 21 22 23 24 25 26 27 28 29 30 1 1 c s -0.0170 -0.0512 -0.0486 -0.0179 0.0046 -0.0054 0.0233 0.0000 0.0139 -0.0061 2 1 c s 0.0592 0.1766 0.1680 0.0601 -0.0163 0.0197 -0.0840 0.0000 -0.0578 0.0311 3 1 c x 0.1655 -0.1811 0.1518 -0.0128 0.0922 0.1362 -0.0949 0.0000 0.0873 0.1530 4 1 c y -0.1539 -0.0599 0.1537 0.0020 -0.0997 -0.1657 -0.0385 0.0000 0.2132 -0.2590 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3357 0.0000 0.0000 6 2 c s 0.0170 0.0512 0.0486 -0.0179 -0.0046 0.0054 0.0233 0.0000 -0.0139 -0.0061 7 2 c s -0.0592 -0.1766 -0.1680 0.0601 0.0163 -0.0197 -0.0840 0.0000 0.0578 0.0311 8 2 c x 0.1655 -0.1811 0.1518 0.0128 0.0922 0.1362 0.0949 0.0000 0.0873 -0.1530 9 2 c y -0.1539 -0.0599 0.1537 -0.0020 -0.0997 -0.1657 0.0385 0.0000 0.2132 0.2590 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3357 0.0000 0.0000 11 3 c s 0.0175 0.0472 0.0250 0.0245 0.0211 0.0136 0.0081 0.0000 -0.0038 0.0001 12 3 c s -0.0596 -0.1618 -0.0897 -0.0829 -0.0653 -0.0509 -0.0379 0.0000 0.0107 0.0015 13 3 c x -0.0131 0.1829 0.1130 -0.0059 -0.3388 -0.0515 0.1433 0.0000 0.0542 -0.1498 14 3 c y 0.2154 -0.0988 0.0737 -0.0735 -0.1185 0.2168 0.1690 0.0000 0.0430 0.2543 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2987 0.0000 0.0000 16 4 c s -0.0175 -0.0472 -0.0250 0.0245 -0.0211 -0.0136 0.0081 0.0000 0.0038 0.0001 17 4 c s 0.0596 0.1618 0.0897 -0.0829 0.0653 0.0509 -0.0379 0.0000 -0.0107 0.0015 18 4 c x -0.0131 0.1829 0.1130 0.0059 -0.3388 -0.0515 -0.1433 0.0000 0.0542 0.1498 19 4 c y 0.2154 -0.0988 0.0737 0.0735 -0.1185 0.2168 -0.1690 0.0000 0.0430 -0.2543 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2987 0.0000 0.0000 21 5 c s -0.0370 -0.0482 -0.0154 -0.0205 0.0173 -0.0074 -0.0083 0.0000 0.0103 -0.0039 22 5 c s 0.1207 0.1666 0.0585 0.0761 -0.0548 0.0207 0.0276 0.0000 -0.0363 0.0056 23 5 c x -0.1076 0.0123 -0.2872 -0.0315 -0.1867 -0.0449 -0.0740 0.0000 -0.1265 0.1163 24 5 c y -0.1370 0.1828 0.0633 0.1316 0.2061 -0.1991 -0.1709 0.0000 -0.0048 -0.2241 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2996 0.0000 0.0000 26 6 c s 0.0370 0.0482 0.0154 -0.0205 -0.0173 0.0074 -0.0083 0.0000 -0.0103 -0.0039 27 6 c s -0.1207 -0.1666 -0.0585 0.0761 0.0548 -0.0207 0.0276 0.0000 0.0363 0.0056 28 6 c x -0.1076 0.0123 -0.2872 0.0315 -0.1867 -0.0449 0.0740 0.0000 -0.1265 -0.1163 29 6 c y -0.1370 0.1828 0.0633 -0.1316 0.2061 -0.1991 0.1709 0.0000 -0.0048 0.2241 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2996 0.0000 0.0000 31 7 h s -0.0665 -0.1745 -0.1350 -0.0096 0.2523 -0.0320 -0.1687 0.0000 -0.0382 0.0566 32 8 h s 0.0665 0.1745 0.1350 -0.0096 -0.2523 0.0320 -0.1687 0.0000 0.0382 0.0566 33 9 h s 0.0391 0.1432 0.2334 0.1054 0.1919 -0.0618 -0.0071 0.0000 0.0411 -0.2481 34 10 h s -0.0391 -0.1432 -0.2334 0.1054 -0.1919 0.0618 -0.0071 0.0000 -0.0411 -0.2481 35 11 c s 0.0125 -0.0132 -0.0051 0.0231 -0.0035 -0.0022 -0.0227 0.0000 0.0047 -0.0138 36 11 c s -0.0376 0.0354 0.0181 -0.0663 0.0089 -0.0084 0.0933 0.0000 -0.0222 0.0592 37 11 c x 0.2166 -0.0002 -0.0019 0.2695 -0.0022 -0.2175 0.1851 0.0000 -0.2351 -0.0578 38 11 c y 0.0964 0.2081 -0.1134 -0.0671 0.0812 0.1785 -0.1284 0.0000 -0.1342 -0.2223 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1781 0.0000 0.0000 40 12 c s -0.0125 0.0132 0.0051 0.0231 0.0035 0.0022 -0.0227 0.0000 -0.0047 -0.0138 41 12 c s 0.0376 -0.0354 -0.0181 -0.0663 -0.0089 0.0084 0.0933 0.0000 0.0222 0.0592 42 12 c x 0.2166 -0.0002 -0.0019 -0.2695 -0.0022 -0.2175 -0.1851 0.0000 -0.2351 0.0578 43 12 c y 0.0964 0.2081 -0.1134 0.0671 0.0812 0.1785 0.1284 0.0000 -0.1342 0.2223 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1781 0.0000 0.0000 45 13 h s 0.1389 0.0543 0.0002 0.1529 0.0028 -0.1416 0.1659 0.0000 -0.2557 -0.0705 46 14 h s -0.1389 -0.0543 -0.0002 0.1529 -0.0028 0.1416 0.1659 0.0000 0.2557 -0.0705 47 15 c s -0.0147 0.0155 0.0048 -0.0025 0.0040 -0.0133 0.0097 0.0000 -0.0065 0.0045 48 15 c s 0.0529 -0.0651 -0.0106 0.0236 -0.0185 0.0302 -0.0232 0.0000 0.0236 -0.0086 49 15 c x 0.0844 0.1941 -0.1774 0.0033 0.0818 0.0889 -0.2935 0.0000 0.2361 0.0047 50 15 c y 0.1913 -0.0756 -0.0763 0.3431 -0.0284 -0.2832 -0.0352 0.0000 0.1452 0.1607 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0822 0.0000 0.0000 52 16 c s 0.0147 -0.0155 -0.0048 -0.0025 -0.0040 0.0133 0.0097 0.0000 0.0065 0.0045 53 16 c s -0.0529 0.0651 0.0106 0.0236 0.0185 -0.0302 -0.0232 0.0000 -0.0236 -0.0086 54 16 c x 0.0844 0.1941 -0.1774 -0.0033 0.0818 0.0889 0.2935 0.0000 0.2361 -0.0047 55 16 c y 0.1913 -0.0756 -0.0763 -0.3431 -0.0284 -0.2832 0.0352 0.0000 0.1452 -0.1607 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0822 0.0000 0.0000 57 17 h s -0.0495 -0.1446 0.1472 -0.0156 -0.0534 -0.0365 0.2429 0.0000 -0.2409 -0.0672 58 18 h s 0.0495 0.1446 -0.1472 -0.0156 0.0534 0.0365 0.2429 0.0000 0.2409 -0.0672 59 19 h s 0.1528 -0.0343 -0.0957 0.2474 -0.0093 -0.1798 -0.1190 0.0000 0.2137 0.1444 60 20 h s -0.1528 0.0343 0.0957 0.2474 0.0093 0.1798 -0.1190 0.0000 -0.2137 0.1444 -0.4806 -0.4504 -0.3907 -0.3886 -0.3005 -0.1470 -0.1031 -0.0738 -0.0086 31 32 33 34 35 36 37 38 39 1 1 c s 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s -0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x 0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y 0.1048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 -0.3604 0.0046 0.0125 0.3776 -0.4625 0.0397 0.0362 -0.4797 6 2 c s 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s -0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x -0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y -0.1048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 0.3604 -0.0046 0.0125 -0.3776 -0.4625 0.0397 -0.0362 -0.4797 11 3 c s 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s -0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x -0.2179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y -0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 -0.1284 0.4621 -0.1950 0.2229 0.2175 -0.5862 -0.2457 0.1547 16 4 c s 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s -0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.2179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1284 -0.4621 -0.1950 -0.2229 0.2175 -0.5862 0.2457 0.1547 21 5 c s -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x 0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y 0.0846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1345 0.4593 -0.1919 -0.2296 0.2800 0.5488 0.2368 0.1900 26 6 c s -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x -0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y -0.0846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1345 -0.4593 -0.1919 0.2296 0.2800 0.5488 -0.2368 0.1900 31 7 h s 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3902 -0.0047 0.4464 0.2590 -0.1938 -0.0053 -0.4907 0.5275 40 12 c s 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3902 0.0047 0.4464 -0.2590 -0.1938 -0.0053 0.4907 0.5275 45 13 h s 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2367 0.0047 0.3702 0.3821 0.4659 -0.0167 0.5466 -0.4105 52 16 c s 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2367 -0.0047 0.3702 -0.3821 0.4659 -0.0167 -0.5466 -0.4105 57 17 h s 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.1148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.1148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of uhf-scf at 46.23 seconds -------------------------------------------------------------------------------------------------------- ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 46.24 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses alpha electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 0.99543 0.99264 2 1 c s 0.58873 0.53416 3 1 c x 0.48181 0.50516 4 1 c y 0.48062 0.50028 5 1 c z 0.53218 0.52954 6 2 c s 0.99543 0.99264 7 2 c s 0.58873 0.53416 8 2 c x 0.48181 0.50516 9 2 c y 0.48062 0.50028 10 2 c z 0.53218 0.52954 11 3 c s 0.99543 0.99270 12 3 c s 0.58359 0.52574 13 3 c x 0.49896 0.51343 14 3 c y 0.47154 0.49902 15 3 c z 0.47939 0.48049 16 4 c s 0.99543 0.99270 17 4 c s 0.58359 0.52574 18 4 c x 0.49896 0.51343 19 4 c y 0.47154 0.49902 20 4 c z 0.47939 0.48049 21 5 c s 0.99542 0.99269 22 5 c s 0.58263 0.52469 23 5 c x 0.48333 0.50405 24 5 c y 0.48865 0.50981 25 5 c z 0.48326 0.48420 26 6 c s 0.99542 0.99269 27 6 c s 0.58263 0.52469 28 6 c x 0.48333 0.50405 29 6 c y 0.48865 0.50981 30 6 c z 0.48326 0.48420 31 7 h s 0.43580 0.45955 32 8 h s 0.43580 0.45955 33 9 h s 0.43770 0.46079 34 10 h s 0.43770 0.46079 35 11 c s 0.99545 0.99268 36 11 c s 0.57995 0.52346 37 11 c x 0.50784 0.52170 38 11 c y 0.45504 0.48365 39 11 c z 0.45374 0.45521 40 12 c s 0.99545 0.99268 41 12 c s 0.57995 0.52346 42 12 c x 0.50784 0.52170 43 12 c y 0.45504 0.48365 44 12 c z 0.45374 0.45521 45 13 h s 0.43863 0.46193 46 14 h s 0.43863 0.46193 47 15 c s 0.99564 0.99322 48 15 c s 0.61623 0.54068 49 15 c x 0.51971 0.53142 50 15 c y 0.51913 0.53292 51 15 c z 0.55144 0.55056 52 16 c s 0.99564 0.99322 53 16 c s 0.61623 0.54068 54 16 c x 0.51971 0.53142 55 16 c y 0.51913 0.53292 56 16 c z 0.55144 0.55056 57 17 h s 0.43088 0.45525 58 18 h s 0.43088 0.45525 59 19 h s 0.42185 0.44839 60 20 h s 0.42185 0.44839 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 3.07875 3.06177 2 c 6.0 3.07875 3.06177 3 c 6.0 3.02891 3.01137 4 c 6.0 3.02891 3.01137 5 c 6.0 3.03330 3.01544 6 c 6.0 3.03330 3.01544 7 h 1.0 0.43580 0.45955 8 h 1.0 0.43580 0.45955 9 h 1.0 0.43770 0.46079 10 h 1.0 0.43770 0.46079 11 c 6.0 2.99203 2.97670 12 c 6.0 2.99203 2.97670 13 h 1.0 0.43863 0.46193 14 h 1.0 0.43863 0.46193 15 c 6.0 3.20215 3.14881 16 c 6.0 3.20215 3.14881 17 h 1.0 0.43088 0.45525 18 h 1.0 0.43088 0.45525 19 h 1.0 0.42185 0.44839 20 h 1.0 0.42185 0.44839 ================================================================================ --------------------------------------- mulliken and lowdin population analyses beta electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 0.99540 0.99247 2 1 c s 0.57516 0.52552 3 1 c x 0.47776 0.50206 4 1 c y 0.47384 0.49500 5 1 c z 0.34317 0.34308 6 2 c s 0.99540 0.99247 7 2 c s 0.57516 0.52552 8 2 c x 0.47776 0.50206 9 2 c y 0.47384 0.49500 10 2 c z 0.34317 0.34308 11 3 c s 0.99544 0.99272 12 3 c s 0.58464 0.52624 13 3 c x 0.50148 0.51518 14 3 c y 0.47413 0.50087 15 3 c z 0.45409 0.45416 16 4 c s 0.99544 0.99272 17 4 c s 0.58464 0.52624 18 4 c x 0.50148 0.51518 19 4 c y 0.47413 0.50087 20 4 c z 0.45409 0.45416 21 5 c s 0.99543 0.99269 22 5 c s 0.58316 0.52486 23 5 c x 0.48748 0.50700 24 5 c y 0.48908 0.51007 25 5 c z 0.45217 0.45219 26 6 c s 0.99543 0.99269 27 6 c s 0.58316 0.52486 28 6 c x 0.48748 0.50700 29 6 c y 0.48908 0.51007 30 6 c z 0.45217 0.45219 31 7 h s 0.43706 0.46048 32 8 h s 0.43706 0.46048 33 9 h s 0.43924 0.46192 34 10 h s 0.43924 0.46192 35 11 c s 0.99549 0.99280 36 11 c s 0.58885 0.52862 37 11 c x 0.51367 0.52584 38 11 c y 0.46551 0.49124 39 11 c z 0.48455 0.48294 40 12 c s 0.99549 0.99280 41 12 c s 0.58885 0.52862 42 12 c x 0.51367 0.52584 43 12 c y 0.46551 0.49124 44 12 c z 0.48455 0.48294 45 13 h s 0.43657 0.46037 46 14 h s 0.43657 0.46037 47 15 c s 0.99558 0.99296 48 15 c s 0.59429 0.52715 49 15 c x 0.50961 0.52367 50 15 c y 0.50925 0.52541 51 15 c z 0.26603 0.26764 52 16 c s 0.99558 0.99296 53 16 c s 0.59429 0.52715 54 16 c x 0.50961 0.52367 55 16 c y 0.50925 0.52541 56 16 c z 0.26603 0.26764 57 17 h s 0.44526 0.46570 58 18 h s 0.44526 0.46570 59 19 h s 0.43662 0.45916 60 20 h s 0.43662 0.45916 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 2.86533 2.85813 2 c 6.0 2.86533 2.85813 3 c 6.0 3.00977 2.98917 4 c 6.0 3.00977 2.98917 5 c 6.0 3.00731 2.98682 6 c 6.0 3.00731 2.98682 7 h 1.0 0.43706 0.46048 8 h 1.0 0.43706 0.46048 9 h 1.0 0.43924 0.46192 10 h 1.0 0.43924 0.46192 11 c 6.0 3.04807 3.02143 12 c 6.0 3.04807 3.02143 13 h 1.0 0.43657 0.46037 14 h 1.0 0.43657 0.46037 15 c 6.0 2.87477 2.83683 16 c 6.0 2.87477 2.83683 17 h 1.0 0.44526 0.46570 18 h 1.0 0.44526 0.46570 19 h 1.0 0.43662 0.45916 20 h 1.0 0.43662 0.45916 ----- aos spin population ------ 1 1 c s 0.00003 0.00017 2 1 c s 0.01356 0.00864 3 1 c x 0.00405 0.00310 4 1 c y 0.00677 0.00527 5 1 c z 0.18901 0.18646 6 2 c s 0.00003 0.00017 7 2 c s 0.01356 0.00864 8 2 c x 0.00405 0.00310 9 2 c y 0.00677 0.00527 10 2 c z 0.18901 0.18646 11 3 c s -0.00001 -0.00002 12 3 c s -0.00106 -0.00050 13 3 c x -0.00252 -0.00175 14 3 c y -0.00259 -0.00185 15 3 c z 0.02530 0.02633 16 4 c s -0.00001 -0.00002 17 4 c s -0.00106 -0.00050 18 4 c x -0.00252 -0.00175 19 4 c y -0.00259 -0.00185 20 4 c z 0.02530 0.02633 21 5 c s -0.00001 -0.00001 22 5 c s -0.00053 -0.00017 23 5 c x -0.00414 -0.00295 24 5 c y -0.00042 -0.00026 25 5 c z 0.03109 0.03202 26 6 c s -0.00001 -0.00001 27 6 c s -0.00053 -0.00017 28 6 c x -0.00414 -0.00295 29 6 c y -0.00042 -0.00026 30 6 c z 0.03109 0.03202 31 7 h s -0.00126 -0.00093 32 8 h s -0.00126 -0.00093 33 9 h s -0.00153 -0.00113 34 10 h s -0.00153 -0.00113 35 11 c s -0.00004 -0.00011 36 11 c s -0.00890 -0.00515 37 11 c x -0.00582 -0.00415 38 11 c y -0.01047 -0.00759 39 11 c z -0.03081 -0.02773 40 12 c s -0.00004 -0.00011 41 12 c s -0.00890 -0.00515 42 12 c x -0.00582 -0.00415 43 12 c y -0.01047 -0.00759 44 12 c z -0.03081 -0.02773 45 13 h s 0.00206 0.00156 46 14 h s 0.00206 0.00156 47 15 c s 0.00006 0.00026 48 15 c s 0.02194 0.01353 49 15 c x 0.01010 0.00775 50 15 c y 0.00988 0.00751 51 15 c z 0.28540 0.28292 52 16 c s 0.00006 0.00026 53 16 c s 0.02194 0.01353 54 16 c x 0.01010 0.00775 55 16 c y 0.00988 0.00751 56 16 c z 0.28540 0.28292 57 17 h s -0.01438 -0.01044 58 18 h s -0.01438 -0.01044 59 19 h s -0.01477 -0.01078 60 20 h s -0.01477 -0.01078 ----- atomic spin population ----- 1 c 6.0 0.21342 0.20364 2 c 6.0 0.21342 0.20364 3 c 6.0 0.01913 0.02221 4 c 6.0 0.01913 0.02221 5 c 6.0 0.02599 0.02862 6 c 6.0 0.02599 0.02862 7 h 1.0 -0.00126 -0.00093 8 h 1.0 -0.00126 -0.00093 9 h 1.0 -0.00153 -0.00113 10 h 1.0 -0.00153 -0.00113 11 c 6.0 -0.05604 -0.04473 12 c 6.0 -0.05604 -0.04473 13 h 1.0 0.00206 0.00156 14 h 1.0 0.00206 0.00156 15 c 6.0 0.32738 0.31198 16 c 6.0 0.32738 0.31198 17 h 1.0 -0.01438 -0.01044 18 h 1.0 -0.01438 -0.01044 19 h 1.0 -0.01477 -0.01078 20 h 1.0 -0.01477 -0.01078 ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99083 1.98510 2 1 c s 1.16389 1.05968 3 1 c x 0.95956 1.00721 4 1 c y 0.95446 0.99528 5 1 c z 0.87534 0.87262 6 2 c s 1.99083 1.98510 7 2 c s 1.16389 1.05968 8 2 c x 0.95956 1.00721 9 2 c y 0.95446 0.99528 10 2 c z 0.87534 0.87262 11 3 c s 1.99087 1.98542 12 3 c s 1.16823 1.05198 13 3 c x 1.00044 1.02861 14 3 c y 0.94566 0.99989 15 3 c z 0.93348 0.93464 16 4 c s 1.99087 1.98542 17 4 c s 1.16823 1.05198 18 4 c x 1.00044 1.02861 19 4 c y 0.94566 0.99989 20 4 c z 0.93348 0.93464 21 5 c s 1.99085 1.98538 22 5 c s 1.16579 1.04955 23 5 c x 0.97081 1.01105 24 5 c y 0.97773 1.01989 25 5 c z 0.93543 0.93639 26 6 c s 1.99085 1.98538 27 6 c s 1.16579 1.04955 28 6 c x 0.97081 1.01105 29 6 c y 0.97773 1.01989 30 6 c z 0.93543 0.93639 31 7 h s 0.87286 0.92002 32 8 h s 0.87286 0.92002 33 9 h s 0.87694 0.92272 34 10 h s 0.87694 0.92272 35 11 c s 1.99095 1.98548 36 11 c s 1.16880 1.05208 37 11 c x 1.02151 1.04754 38 11 c y 0.92055 0.97488 39 11 c z 0.93828 0.93814 40 12 c s 1.99095 1.98548 41 12 c s 1.16880 1.05208 42 12 c x 1.02151 1.04754 43 12 c y 0.92055 0.97488 44 12 c z 0.93828 0.93814 45 13 h s 0.87521 0.92230 46 14 h s 0.87521 0.92230 47 15 c s 1.99122 1.98618 48 15 c s 1.21052 1.06783 49 15 c x 1.02932 1.05509 50 15 c y 1.02838 1.05833 51 15 c z 0.81747 0.81821 52 16 c s 1.99122 1.98618 53 16 c s 1.21052 1.06783 54 16 c x 1.02932 1.05509 55 16 c y 1.02838 1.05833 56 16 c z 0.81747 0.81821 57 17 h s 0.87613 0.92095 58 18 h s 0.87613 0.92095 59 19 h s 0.85847 0.90755 60 20 h s 0.85847 0.90755 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 5.94408 5.91990 2 c 6.0 5.94408 5.91990 3 c 6.0 6.03868 6.00054 4 c 6.0 6.03868 6.00054 5 c 6.0 6.04060 6.00225 6 c 6.0 6.04060 6.00225 7 h 1.0 0.87286 0.92002 8 h 1.0 0.87286 0.92002 9 h 1.0 0.87694 0.92272 10 h 1.0 0.87694 0.92272 11 c 6.0 6.04010 5.99813 12 c 6.0 6.04010 5.99813 13 h 1.0 0.87521 0.92230 14 h 1.0 0.87521 0.92230 15 c 6.0 6.07692 5.98564 16 c 6.0 6.07692 5.98564 17 h 1.0 0.87613 0.92095 18 h 1.0 0.87613 0.92095 19 h 1.0 0.85847 0.90755 20 h 1.0 0.85847 0.90755 ================================================================================ ------------------- atomic spin density ------------------- ( * pi/(2*(nalpha-nbeta)) 1 c 6.0 0.02551 ( 0.04007 ) 2 c 6.0 0.02551 ( 0.04007 ) 3 c 6.0 -0.00177 ( -0.00278 ) 4 c 6.0 -0.00177 ( -0.00278 ) 5 c 6.0 -0.00078 ( -0.00122 ) 6 c 6.0 -0.00078 ( -0.00122 ) 7 h 1.0 -0.00051 ( -0.00080 ) 8 h 1.0 -0.00051 ( -0.00080 ) 9 h 1.0 -0.00061 ( -0.00095 ) 10 h 1.0 -0.00061 ( -0.00095 ) 11 c 6.0 -0.01557 ( -0.02446 ) 12 c 6.0 -0.01557 ( -0.02446 ) 13 h 1.0 0.00067 ( 0.00105 ) 14 h 1.0 0.00067 ( 0.00105 ) 15 c 6.0 0.03904 ( 0.06133 ) 16 c 6.0 0.03904 ( 0.06133 ) 17 h 1.0 -0.00508 ( -0.00797 ) 18 h 1.0 -0.00508 ( -0.00797 ) 19 h 1.0 -0.00522 ( -0.00820 ) 20 h 1.0 -0.00522 ( -0.00820 ) ----- spinfree UHF natural orbital occupations ----- 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 1.9999997 1.9999997 1.9999994 1.9999993 1.9999989 1.9999988 1.9999988 1.9999951 1.9999942 1.9999870 1.9999869 1.9999781 1.9999778 1.9999679 1.9999671 1.9999494 1.9999468 1.9999006 1.9999005 1.9990955 1.9974660 1.9899482 1.0000000 0.0100518 0.0025340 0.0009045 0.0000995 0.0000994 0.0000532 0.0000506 0.0000329 0.0000321 0.0000222 0.0000219 0.0000131 0.0000130 0.0000058 0.0000049 0.0000012 0.0000012 0.0000011 0.0000007 0.0000006 0.0000003 0.0000003 0.0000000 0.0000000 0.0000000 end of wavefunction analysis at 46.26 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 46.26 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 46.26 seconds *summary of dumpfile on ed3 at block 1 * *current length= 457 blocks * *maximum length= 9999999 blocks * *section type block length * 2 3 272 41 * 3 3 313 41 * 205 5 250 4 * 206 6 254 4 * 207 7 366 4 * 208 8 370 41 * 209 9 411 1 * 210 10 412 4 * 211 11 416 41 * 212 12 457 1 * 213 13 201 1 * 242 42 354 8 * 244 44 193 7 * 253 53 206 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 258 1 * 467 167 259 13 * 490 51 235 5 * 491 1 61 61 * 492 2 210 25 * 493 15 6 1 * 494 16 365 1 * 496 18 21 40 * 497 19 240 10 * 499 99 362 3 * 501 21 2 4 * 504 23 202 4 *summary of vector sections * *section type created: title: * 2 uhf 10:17:06 on Apr 12 divinylbenzene unrestricted singlepoint * 3 uhf 10:17:06 on Apr 12 divinylbenzene unrestricted singlepoint file positions lfn block length =================== ed2 1021 1021 ed3 314 314 ed7 42 42 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.02 0.01 0.03 vector generation 0.01 0.02 0.02 0.03 2e-integral evaluation 0.22 0.48 0.24 0.45 scf 0.76 1.64 0.86 1.62 wave-function analysis 0.02 0.04 0.03 0.06 ExCorr. energy 45.23 97.77 52.22 97.77 other 0.01 0.02 0.02 0.04 ****************************************************************************** Total 46.26 53.41 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 126866 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.out0000664000175000017500000052546312106006202021363 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/tmp/gamessuk/dvb_sp_b.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene singlepoint >>>>> GEOMETRY BOHR >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c >>>>> -0.1166458 2.7143888 0.0000000 6.00 c >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c >>>>> 2.2392860 1.4172706 0.0000000 6.00 c >>>>> -2.3567551 1.2310707 0.0000000 6.00 c >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h >>>>> 4.0009447 2.5162963 0.0000000 1.00 h >>>>> -4.2068094 2.1695281 0.0000000 1.00 h >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h >>>>> -0.1454108 5.5477077 0.0000000 6.00 c >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c >>>>> 1.7354085 6.4378523 0.0000000 1.00 h >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h >>>>> -2.2010031 7.0417896 0.0000000 6.00 c >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c >>>>> -4.1327529 6.2955339 0.0000000 1.00 h >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h >>>>> -2.0287924 9.1061355 0.0000000 1.00 h >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h >>>>> END >>>>> IPRINT S >>>>> FORMAT HIGH >>>>> BASIS STO3G >>>>> RUNTYPE SCF >>>>> SCFTYPE RHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Aug 4 2006 time 13:51:18 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/tmp/gamessuk/dvb_sp_b.pun ****************************************************************************************** * * * divinylbenzene singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 0.116646 -2.714389 0.000000 optimise 2 c -0.116646 2.714389 0.000000 optimise 3 c -2.239286 -1.417271 0.000000 optimise 4 c 2.239286 1.417271 0.000000 optimise 5 c -2.356755 1.231071 0.000000 optimise 6 c 2.356755 -1.231071 0.000000 optimise 7 h -4.000945 -2.516296 0.000000 optimise 8 h 4.000945 2.516296 0.000000 optimise 9 h -4.206809 2.169528 0.000000 optimise 10 h 4.206809 -2.169528 0.000000 optimise 11 c -0.145411 5.547708 0.000000 optimise 12 c 0.145411 -5.547708 0.000000 optimise 13 h 1.735409 6.437852 0.000000 optimise 14 h -1.735409 -6.437852 0.000000 optimise 15 c -2.201003 7.041790 0.000000 optimise 16 c 2.201003 -7.041790 0.000000 optimise 17 h -4.132753 6.295534 0.000000 optimise 18 h 4.132753 -6.295534 0.000000 optimise 19 h -2.028792 9.106136 0.000000 optimise 20 h 2.028792 -9.106136 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.5062219 0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.0084126 1.7424433 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.0084126 -1.7424433 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 4.4741943 1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 -3.5914740 3.0830848 0.0000000 1 * * 1s * * * * * * h 1.0 3.5914740 -3.0830848 0.0000000 1 * * 1s * * * * * * c 6.0 1.1407401 5.4311064 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 3.1763691 5.8624452 0.0000000 1 * * 1s * * * * * * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * * 1s * * * * * * c 6.0 -0.5138755 7.3598334 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 -7.3598334 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.5657997 7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 2.5657997 -7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 0.1307943 9.3284830 0.0000000 1 * * 1s * * * * * * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE scf * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-5 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-09 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ======================================================================================================== list of 1-electron integrals in section 492 ------------------------------------------- potnuc,dx,dy,dz = 445.59072821 0.00000000 0.00000000 0.00000000 ******************************************************************************************************** s-matrix over gaussian basis set ---------------------------------- 1 2 3 4 5 6 7 8 1 1.0000000 0.2483624 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0.0000003 8 -0.0207680 0.0000107 -0.0004656 0.0000000 9 0.0297553 -0.0000509 0.0080958 -0.0000008 10 0.0000000 0.0000000 0.0000000 0.0000000 11 0.0000028 0.0000023 0.0000000 0.0000003 12 0.0007561 0.0006638 0.0000075 0.0001882 13 -0.0000108 0.0008035 0.0000045 0.0001046 14 0.0014368 -0.0009852 0.0000174 -0.0003729 15 0.0000000 0.0000000 0.0000000 0.0000000 16 0.0000023 0.0000028 0.0000003 0.0000000 17 0.0006638 0.0007561 0.0001882 0.0000075 18 -0.0008035 0.0000108 -0.0001046 -0.0000045 19 0.0009852 -0.0014368 0.0003729 -0.0000174 20 0.0000000 0.0000000 0.0000000 0.0000000 21 0.0007386 0.0000000 0.0000033 0.0000000 22 0.0246343 0.0000237 0.0008299 0.0000017 23 -0.0038249 0.0000250 0.0004257 0.0000007 24 0.0366290 -0.0000482 0.0015094 -0.0000043 25 0.0000000 0.0000000 0.0000000 0.0000000 26 0.0000000 0.0007386 0.0000000 0.0000033 27 0.0000237 0.0246343 0.0000017 0.0008299 28 -0.0000250 0.0038249 -0.0000007 -0.0004257 29 0.0000482 -0.0366290 0.0000043 -0.0015094 30 0.0000000 0.0000000 0.0000000 0.0000000 31 0.0002925 0.0002302 0.0000016 0.0002436 32 0.0002302 0.0002925 0.0002436 0.0000016 33 0.0875071 0.0000013 0.0026008 0.0000002 34 0.0000013 0.0875071 0.0000002 0.0026008 35 0.0055465 0.0000000 0.0057787 0.0000000 36 0.0988934 0.0000001 0.1018594 0.0000000 37 -0.1163175 0.0000000 -0.0327671 0.0000000 38 0.0517532 -0.0000002 0.1264482 0.0000000 39 0.0000000 0.0000000 0.0000000 0.0000000 40 0.0000000 0.0055465 0.0000000 0.0057787 41 0.0000001 0.0988934 0.0000000 0.1018594 42 0.0000000 0.1163175 0.0000000 0.0327671 43 0.0000002 -0.0517532 0.0000000 -0.1264482 44 0.0000000 0.0000000 0.0000000 0.0000000 45 0.0145560 0.0000001 0.0552049 0.0000000 46 0.0000001 0.0145560 0.0000000 0.0552049 47 0.0614287 0.0000000 0.0613806 0.0000000 48 0.4873854 0.0000000 0.4871930 0.0000000 49 -0.4609948 0.0000000 0.1447541 0.0000000 50 -0.0628105 0.0000000 0.4420403 0.0000000 51 0.0000000 0.0000000 0.0000000 0.0000000 52 0.0000000 0.0614287 0.0000000 0.0613806 53 0.0000000 0.4873854 0.0000000 0.4871930 54 0.0000000 0.4609948 0.0000000 -0.1447541 55 0.0000000 0.0628105 0.0000000 -0.4420403 56 0.0000000 0.0000000 0.0000000 0.0000000 57 1.0000000 0.0000000 0.1498691 0.0000000 58 0.0000000 1.0000000 0.0000000 0.1498691 59 0.1498691 0.0000000 1.0000000 0.0000000 60 0.0000000 0.1498691 0.0000000 1.0000000 ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.24 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.590728211204 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 5 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.25428201 -827.84501022 -827.84501022 0.04576335 1.000 1.000 0.000000000 2 2 -382.29494240 -827.88567061 -0.04066039 0.01976342 1.000 1.000 0.000000000 3 3 -382.30409414 -827.89482235 -0.00915174 0.01046813 1.000 0.000 0.000000000 4 0 -382.30698912 -827.89771733 -0.00289498 0.00572710 0.000 0.000 0.000046334 5 1 -382.30815060 -827.89887881 -0.00116148 0.00087703 0.000 0.000 0.000004399 6 2 -382.30817290 -827.89890111 -0.00002230 0.00063198 0.000 0.000 0.000000354 7 3 -382.30817724 -827.89890545 -0.00000434 0.00018543 0.000 0.000 0.000000042 8 4 -382.30817777 -827.89890599 -0.00000053 0.00006583 0.000 0.000 0.000000005 9 5 -382.30817784 -827.89890605 -0.00000006 0.00001485 0.000 0.000 0.000000000 10 6 -382.30817784 -827.89890606 -0.00000001 0.00000109 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 24.93 seconds -------------- number of quadrature points 110024 integrated electron count 69.9997033513 relative error -0.42E-05 XC energy -46.7813746437 electronic energy -827.8989060552 nuclear energy 445.5907282112 total energy -382.3081778439 convergence on density 0.0000042733 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0457633 ( 10 47) (*) 0.0457633 ( 10 47) 2 0.0197634 ( 16 45) (*) 0.0197634 ( 16 45) 3 0.0104681 ( 16 45) (*) 0.0104681 ( 16 45) 4 0.0066891 ( 19 48) 0.0057271 ( 17 50) (*) 5 0.0005064 ( 25 47) 0.0008770 ( 22 49) (*) 6 0.0002300 ( 33 39) 0.0006320 ( 33 39) (*) 7 0.0000718 ( 28 39) 0.0001854 ( 35 40) (*) 8 0.0000292 ( 35 38) 0.0000658 ( 35 38) (*) 9 0.0000091 ( 19 48) 0.0000148 ( 28 36) (*) 10 0.0000007 ( 19 48) 0.0000011 ( 26 58) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02038614 -272.6712 2.0000 2 1 -10.02033955 -272.6700 2.0000 3 3 -10.00830887 -272.3426 2.0000 4 1 -10.00830787 -272.3426 2.0000 5 1 -10.00673059 -272.2997 2.0000 6 3 -10.00672914 -272.2996 2.0000 7 3 -10.00606246 -272.2815 2.0000 8 1 -10.00591835 -272.2775 2.0000 9 3 -9.99234506 -271.9082 2.0000 10 1 -9.99234499 -271.9082 2.0000 11 1 -0.80904559 -22.0155 2.0000 12 3 -0.75355560 -20.5055 2.0000 13 1 -0.71783238 -19.5334 2.0000 14 3 -0.69943045 -19.0327 2.0000 15 3 -0.66750253 -18.1638 2.0000 16 1 -0.58815769 -16.0047 2.0000 17 1 -0.55882883 -15.2067 2.0000 18 3 -0.53174177 -14.4696 2.0000 19 1 -0.51008492 -13.8803 2.0000 20 1 -0.45755372 -12.4508 2.0000 21 3 -0.43893342 -11.9441 2.0000 22 3 -0.41068596 -11.1754 2.0000 23 3 -0.39762105 -10.8199 2.0000 24 1 -0.39583314 -10.7713 2.0000 25 3 -0.37363322 -10.1672 2.0000 26 3 -0.35118924 -9.5564 2.0000 27 1 -0.34721498 -9.4483 2.0000 28 2 -0.32413206 -8.8202 2.0000 29 3 -0.31126845 -8.4701 2.0000 30 1 -0.29292992 -7.9711 2.0000 31 1 -0.28705118 -7.8111 2.0000 32 4 -0.26324329 -7.1633 2.0000 33 2 -0.21238720 -5.7794 2.0000 34 4 -0.19480072 -5.3008 2.0000 35 4 -0.15315736 -4.1677 2.0000 36 2 0.03738679 1.0174 0.0000 37 2 0.09032691 2.4579 0.0000 38 4 0.11040529 3.0043 0.0000 39 2 0.18174564 4.9456 0.0000 40 4 0.27207401 7.4036 0.0000 41 1 0.33181045 9.0291 0.0000 42 3 0.34068534 9.2706 0.0000 43 3 0.37858357 10.3019 0.0000 44 1 0.38063041 10.3576 0.0000 45 1 0.41067503 11.1751 0.0000 46 3 0.41186879 11.2076 0.0000 47 3 0.42552656 11.5793 0.0000 48 1 0.43883862 11.9415 0.0000 49 3 0.45276270 12.3204 0.0000 50 1 0.47787141 13.0037 0.0000 51 1 0.52620337 14.3189 0.0000 52 3 0.54495140 14.8290 0.0000 53 1 0.57526114 15.6538 0.0000 54 3 0.59862244 16.2895 0.0000 55 3 0.62500034 17.0073 0.0000 56 1 0.63826554 17.3683 0.0000 57 1 0.68279987 18.5801 0.0000 58 3 0.71588637 19.4804 0.0000 59 1 0.77820664 21.1763 0.0000 60 3 0.79344171 21.5909 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02038614 -272.6712 1 2.000000 1 bu 2 2 - 2 1 ag -10.02033955 -272.6700 1 2.000000 1 ag 3 3 - 4 1 e? -10.00830887 -272.3426 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00673059 -272.2997 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00606246 -272.2815 1 2.000000 4 bu 6 8 - 8 4 ag -10.00591835 -272.2775 1 2.000000 4 ag 7 9 - 10 3 e? -9.99234506 -271.9082 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80904559 -22.0155 1 2.000000 6 ag 9 12 - 12 6 bu -0.75355560 -20.5055 1 2.000000 6 bu 10 13 - 13 7 ag -0.71783238 -19.5334 1 2.000000 7 ag 11 14 - 14 7 bu -0.69943045 -19.0327 1 2.000000 7 bu 12 15 - 15 8 bu -0.66750253 -18.1638 1 2.000000 8 bu 13 16 - 16 8 ag -0.58815769 -16.0047 1 2.000000 8 ag 14 17 - 17 9 ag -0.55882883 -15.2067 1 2.000000 9 ag 15 18 - 18 9 bu -0.53174177 -14.4696 1 2.000000 9 bu 16 19 - 19 10 ag -0.51008492 -13.8803 1 2.000000 10 ag 17 20 - 20 11 ag -0.45755372 -12.4508 1 2.000000 11 ag 18 21 - 21 10 bu -0.43893342 -11.9441 1 2.000000 10 bu 19 22 - 22 11 bu -0.41068596 -11.1754 1 2.000000 11 bu 20 23 - 23 12 bu -0.39762105 -10.8199 1 2.000000 12 bu 21 24 - 24 12 ag -0.39583314 -10.7713 1 2.000000 12 ag 22 25 - 25 13 bu -0.37363322 -10.1672 1 2.000000 13 bu 23 26 - 26 14 bu -0.35118924 -9.5564 1 2.000000 14 bu 24 27 - 27 13 ag -0.34721498 -9.4483 1 2.000000 13 ag 25 28 - 28 1 au -0.32413206 -8.8202 1 2.000000 1 au 26 29 - 29 15 bu -0.31126845 -8.4701 1 2.000000 15 bu 27 30 - 30 14 ag -0.29292992 -7.9711 1 2.000000 14 ag 28 31 - 31 15 ag -0.28705118 -7.8111 1 2.000000 15 ag 29 32 - 32 1 bg -0.26324329 -7.1633 1 2.000000 1 bg 30 33 - 33 2 au -0.21238720 -5.7794 1 2.000000 2 au 31 34 - 34 2 bg -0.19480072 -5.3008 1 2.000000 2 bg 32 35 - 35 3 bg -0.15315736 -4.1677 1 2.000000 3 bg 33 36 - 36 3 au 0.03738679 1.0174 1 0.000000 3 au 34 37 - 37 4 au 0.09032691 2.4579 1 0.000000 4 au 35 38 - 38 4 bg 0.11040529 3.0043 1 0.000000 4 bg 36 39 - 39 5 au 0.18174564 4.9456 1 0.000000 5 au 37 40 - 40 5 bg 0.27207401 7.4036 1 0.000000 5 bg 38 41 - 41 16 ag 0.33181045 9.0291 1 0.000000 16 ag 39 42 - 42 16 bu 0.34068534 9.2706 1 0.000000 16 bu 40 43 - 43 17 bu 0.37858357 10.3019 1 0.000000 17 bu 41 44 - 44 17 ag 0.38063041 10.3576 1 0.000000 17 ag 42 45 - 45 18 ag 0.41067503 11.1751 1 0.000000 18 ag 43 46 - 46 18 bu 0.41186879 11.2076 1 0.000000 18 bu 44 47 - 47 19 bu 0.42552656 11.5793 1 0.000000 19 bu 45 48 - 48 19 ag 0.43883862 11.9415 1 0.000000 19 ag 46 49 - 49 20 bu 0.45276270 12.3204 1 0.000000 20 bu 47 50 - 50 20 ag 0.47787141 13.0037 1 0.000000 20 ag 48 51 - 51 21 ag 0.52620337 14.3189 1 0.000000 21 ag 49 52 - 52 21 bu 0.54495140 14.8290 1 0.000000 21 bu 50 53 - 53 22 ag 0.57526114 15.6538 1 0.000000 22 ag 51 54 - 54 22 bu 0.59862244 16.2895 1 0.000000 22 bu 52 55 - 55 23 bu 0.62500034 17.0073 1 0.000000 23 bu 53 56 - 56 23 ag 0.63826554 17.3683 1 0.000000 23 ag 54 57 - 57 24 ag 0.68279987 18.5801 1 0.000000 24 ag 55 58 - 58 24 bu 0.71588637 19.4804 1 0.000000 24 bu 56 59 - 59 25 ag 0.77820664 21.1763 1 0.000000 25 ag 57 60 - 60 25 bu 0.79344171 21.5909 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0203861392 -10.0203395459 -10.0083088739 -10.0083078706 -10.0067305899 -10.0067291361 -10.0060624612 1 2 3 4 5 6 7 1 1 c s 0.6993057400 0.6993048683 0.0282316036 -0.0284306421 0.0042770211 -0.0277517016 0.0048343112 2 1 c s 0.0315289062 0.0313234103 -0.0041169921 0.0040594796 -0.0011142210 0.0080805206 -0.0014558704 3 1 c x 0.0000684116 0.0000094531 0.0007648433 -0.0007548931 -0.0052189779 0.0015431349 0.0048906533 4 1 c y 0.0009219149 0.0006573622 0.0041152647 -0.0040903185 0.0005513710 0.0030241518 -0.0015476159 5 1 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 6 2 c s -0.6993057400 0.6993048683 -0.0282316036 -0.0284306421 0.0042770211 0.0277517016 -0.0048343112 7 2 c s -0.0315289062 0.0313234103 0.0041169921 0.0040594796 -0.0011142210 -0.0080805206 0.0014558704 8 2 c x 0.0000684116 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0.0286619991 -0.0292376090 -0.0122148324 28 6 c x 0.0042036811 0.0041036602 0.0001328397 -0.0002095854 0.0001248987 0.0000578418 0.0010175139 29 6 c y 0.0012345473 0.0016628927 -0.0000703347 0.0000187906 0.0031176010 -0.0032006632 0.0031267637 30 6 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 31 7 h s 0.0003300738 0.0002179626 0.0000619688 -0.0000702083 0.0038542590 0.0037520531 -0.0050845299 32 8 h s -0.0003300738 0.0002179626 -0.0000619688 -0.0000702083 0.0038542590 -0.0037520531 0.0050845299 33 9 h s -0.0003288322 0.0002201431 0.0000734540 0.0000756660 -0.0052007047 -0.0053131481 -0.0034605658 34 10 h s 0.0003288322 0.0002201431 -0.0000734540 0.0000756660 -0.0052007047 0.0053131481 0.0034605658 35 11 c s 0.0275569289 -0.0279152670 -0.6998462520 -0.6997706927 0.0004846476 0.0086272567 -0.0025578019 36 11 c s 0.0067081972 -0.0067745444 -0.0307558236 -0.0307374742 0.0000166080 0.0005056690 -0.0001453965 37 11 c x -0.0009937107 0.0010020940 0.0007208273 0.0007183409 -0.0001114560 -0.0000461457 -0.0000122114 38 11 c y -0.0039420988 0.0039787080 -0.0011219220 -0.0011323583 0.0000444139 0.0000415368 -0.0000214522 39 11 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 40 12 c s -0.0275569289 -0.0279152670 0.6998462520 -0.6997706927 0.0004846476 -0.0086272567 0.0025578019 41 12 c s -0.0067081972 -0.0067745444 0.0307558236 -0.0307374742 0.0000166080 -0.0005056690 0.0001453965 42 12 c x -0.0009937107 -0.0010020940 0.0007208273 -0.0007183409 0.0001114560 -0.0000461457 -0.0000122114 43 12 c y -0.0039420988 -0.0039787080 -0.0011219220 0.0011323583 -0.0000444139 0.0000415368 -0.0000214522 44 12 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 45 13 h s -0.0003254321 0.0003363063 0.0064174139 0.0064153493 -0.0000193009 -0.0001330078 0.0000487621 46 14 h s 0.0003254321 0.0003363063 -0.0064174139 0.0064153493 -0.0000193009 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-0.2778771202 -0.1446679194 20 4 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 21 5 c s -0.0062348026 -0.0184439754 0.1033093419 -0.1018917939 0.0061223937 0.0634070760 0.0650696935 22 5 c s 0.0300911185 0.1183793262 -0.6314292795 0.6163365976 -0.0255546686 -0.3959792522 -0.3982610101 23 5 c x 0.2635826978 -0.1700900850 -0.0395269879 -0.0079136125 -0.2195882208 -0.2372681366 0.1613894492 24 5 c y -0.3265373941 0.2109293400 0.0055934996 0.1424001493 -0.0984675797 -0.2450732057 -0.1456505150 25 5 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 26 6 c s 0.0062348026 -0.0184439754 0.1033093419 0.1018917939 -0.0061223937 0.0634070760 -0.0650696935 27 6 c s -0.0300911185 0.1183793262 -0.6314292795 -0.6163365976 0.0255546686 -0.3959792522 0.3982610101 28 6 c x 0.2635826978 0.1700900850 0.0395269879 -0.0079136125 -0.2195882208 0.2372681366 0.1613894492 29 6 c y -0.3265373941 -0.2109293400 -0.0055934996 0.1424001493 -0.0984675797 0.2450732057 -0.1456505150 30 6 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 31 7 h s 0.1208661907 -0.2961459137 -0.2151830809 0.3169879052 -0.6061284240 0.3302101924 -0.0959986643 32 8 h s -0.1208661907 -0.2961459137 -0.2151830809 -0.3169879052 0.6061284240 0.3302101924 0.0959986643 33 9 h s 0.4055197484 -0.2922959234 0.2331884628 -0.3670681052 -0.0613315420 0.1924650093 0.4669561148 34 10 h s -0.4055197484 -0.2922959234 0.2331884628 0.3670681052 0.0613315420 0.1924650093 -0.4669561148 35 11 c s -0.0950915509 0.0640519041 0.0244756050 -0.0400003422 -0.0718795770 0.0928848489 0.0688733171 36 11 c s 0.5557718505 -0.3849344800 -0.1553589274 0.2525429449 0.4502724488 -0.5608139066 -0.4160296488 37 11 c x -0.0541740023 -0.3395657981 -0.1349610256 0.1648781869 0.2229362902 -0.1116785150 -0.0529862829 38 11 c y -0.3317193975 -0.0624568016 0.2393551526 -0.1713681335 -0.0488666840 0.0840575719 -0.1206492075 39 11 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 40 12 c s 0.0950915509 0.0640519041 0.0244756050 0.0400003422 0.0718795770 0.0928848489 -0.0688733171 41 12 c s -0.5557718505 -0.3849344800 -0.1553589274 -0.2525429449 -0.4502724488 -0.5608139066 0.4160296488 42 12 c x -0.0541740023 0.3395657981 0.1349610256 0.1648781869 0.2229362902 0.1116785150 -0.0529862829 43 12 c y -0.3317193975 0.0624568016 -0.2393551526 -0.1713681335 -0.0488666840 -0.0840575719 -0.1206492075 44 12 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 45 13 h s -0.1750907156 0.5806304809 0.1676010497 -0.2171868762 -0.4396326745 0.3645545683 0.2839763606 46 14 h s 0.1750907156 0.5806304809 0.1676010497 0.2171868762 0.4396326745 0.3645545683 -0.2839763606 47 15 c s 0.0485941188 -0.0189500068 0.1028078370 -0.0859818964 -0.0167647676 -0.0684915076 -0.1146958058 48 15 c s -0.2830022522 0.1049154739 -0.6437979840 0.5406280022 0.1136539452 0.4162688365 0.7185765898 49 15 c x -0.1029858949 -0.3065436480 0.2376496868 -0.2397189596 0.0661639118 -0.0012908206 -0.1483761890 50 15 c y -0.1291853639 -0.2305753413 -0.0746732311 0.1458951660 0.2929733288 0.0443187242 0.0335818821 51 15 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 52 16 c s -0.0485941188 -0.0189500068 0.1028078370 0.0859818964 0.0167647676 -0.0684915076 0.1146958058 53 16 c s 0.2830022522 0.1049154739 -0.6437979840 -0.5406280022 -0.1136539452 0.4162688365 -0.7185765898 54 16 c x -0.1029858949 0.3065436480 -0.2376496868 -0.2397189596 0.0661639118 0.0012908206 -0.1483761890 55 16 c y -0.1291853639 0.2305753413 0.0746732311 0.1458951660 0.2929733288 -0.0443187242 0.0335818821 56 16 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 57 17 h s -0.0131365940 -0.3852815290 0.5141981531 -0.4396656616 0.0694049958 -0.2182257837 -0.5312161965 58 18 h s 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0.0900679288 -0.0146013523 7 2 c s 0.2244819045 -0.4526483174 0.0182191426 0.0132300568 -0.3906607642 -0.6099116995 0.0872880112 8 2 c x 0.3467273287 0.1443093432 0.5580026168 -0.2060642307 -0.2479857383 0.2144646687 0.1236825065 9 2 c y -0.0614237289 0.5978409239 -0.0752729643 -0.0494036116 -0.0001764122 -0.0591721807 0.3610338511 10 2 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 11 3 c s 0.1104999102 -0.0114558557 -0.0959303776 -0.0020229653 -0.0381336219 -0.0096071185 -0.0278074810 12 3 c s -0.6979676613 0.0752333874 0.6425658609 0.0187823333 0.2591044558 0.0793869445 0.1948324767 13 3 c x -0.1006646935 0.4521250046 -0.0212363025 0.5359317878 -0.1883688046 -0.2480950684 0.2674006019 14 3 c y -0.1148696650 -0.1697762830 -0.1157055595 0.1853002539 0.7277452122 0.1079454840 0.3743795139 15 3 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 16 4 c s 0.1104999102 -0.0114558557 0.0959303776 -0.0020229653 0.0381336219 0.0096071185 -0.0278074810 17 4 c s -0.6979676613 0.0752333874 -0.6425658609 0.0187823333 -0.2591044558 -0.0793869445 0.1948324767 18 4 c x 0.1006646935 -0.4521250046 -0.0212363025 -0.5359317878 -0.1883688046 -0.2480950684 -0.2674006019 19 4 c y 0.1148696650 0.1697762830 -0.1157055595 -0.1853002539 0.7277452122 0.1079454840 -0.3743795139 20 4 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 21 5 c s -0.0971370671 -0.0501858929 -0.0364577084 0.0019775568 0.0880825284 -0.0332705749 0.0318066113 22 5 c s 0.6157325451 0.3252653386 0.2537025650 -0.0198555108 -0.6048781862 0.2193660905 -0.2183058271 23 5 c x -0.1364847374 0.3194533131 0.1956739021 -0.5206863311 0.3360544768 0.3778881876 0.1761957963 24 5 c y -0.1761148403 -0.0282223006 0.4682305868 0.4083064856 0.3910619005 0.1911988581 0.3034522829 25 5 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 26 6 c s -0.0971370671 -0.0501858929 0.0364577084 0.0019775568 -0.0880825284 0.0332705749 0.0318066113 27 6 c s 0.6157325451 0.3252653386 -0.2537025650 -0.0198555108 0.6048781862 -0.2193660905 -0.2183058271 28 6 c x 0.1364847374 -0.3194533131 0.1956739021 0.5206863311 0.3360544768 0.3778881876 -0.1761957963 29 6 c y 0.1761148403 0.0282223006 0.4682305868 -0.4083064856 0.3910619005 0.1911988581 -0.3034522829 30 6 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 31 7 h s 0.2125826750 0.2578697067 -0.3048579354 0.4496169067 -0.0776045309 -0.1439946324 0.2095313317 32 8 h s 0.2125826750 0.2578697067 0.3048579354 0.4496169067 0.0776045309 0.1439946324 0.2095313317 33 9 h s -0.3280480075 0.0482474847 -0.2155323787 -0.5218868438 0.2578508947 0.0026097675 0.0533084008 34 10 h s -0.3280480075 0.0482474847 0.2155323787 -0.5218868438 -0.2578508947 -0.0026097675 0.0533084008 35 11 c s 0.0291199238 0.0743749993 0.0265345122 -0.0511422453 -0.0599897534 0.0227174769 0.0407361306 36 11 c s -0.2044826073 -0.4859361677 -0.1918390637 0.3492537570 0.4117652920 -0.1750023501 -0.2824691007 37 11 c x -0.0322556561 -0.1546747428 0.2645384849 -0.1177904576 0.0773708544 -0.3223928998 0.5547620281 38 11 c y 0.0738888109 -0.0046218047 -0.0454787717 0.1536128203 0.0676178143 -0.4696257978 0.1581111168 39 11 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 40 12 c s 0.0291199238 0.0743749993 -0.0265345122 -0.0511422453 0.0599897534 -0.0227174769 0.0407361306 41 12 c s -0.2044826073 -0.4859361677 0.1918390637 0.3492537570 -0.4117652920 0.1750023501 -0.2824691007 42 12 c x 0.0322556561 0.1546747428 0.2645384849 0.1177904576 0.0773708544 -0.3223928998 -0.5547620281 43 12 c y -0.0738888109 0.0046218047 -0.0454787717 -0.1536128203 0.0676178143 -0.4696257978 -0.1581111168 44 12 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 45 13 h s 0.0711643813 0.3060029246 -0.1494776618 -0.0895710052 -0.2445273135 0.3494000334 -0.3173669687 46 14 h s 0.0711643813 0.3060029246 0.1494776618 -0.0895710052 0.2445273135 -0.3494000334 -0.3173669687 47 15 c s 0.0665013041 -0.0188412971 -0.0074165782 0.0420016570 0.0066409408 -0.0182398648 -0.0308307135 48 15 c s -0.4271582391 0.1168474818 0.0589999521 -0.2855366347 -0.0410791387 0.1294319970 0.2236474389 49 15 c x 0.1210423793 0.3437421559 -0.0351708912 -0.0769256937 -0.2665148670 0.5281058433 -0.1795932943 50 15 c y -0.3894262440 0.1164928853 -0.4858953092 0.2668307595 0.1030620102 0.2243235355 -0.5304211291 51 15 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 52 16 c s 0.0665013041 -0.0188412971 0.0074165782 0.0420016570 -0.0066409408 0.0182398648 -0.0308307135 53 16 c s -0.4271582391 0.1168474818 -0.0589999521 -0.2855366347 0.0410791387 -0.1294319970 0.2236474389 54 16 c x -0.1210423793 -0.3437421559 -0.0351708912 0.0769256937 -0.2665148670 0.5281058433 0.1795932943 55 16 c y 0.3894262440 -0.1164928853 -0.4858953092 -0.2668307595 0.1030620102 0.2243235355 0.5304211291 56 16 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 57 17 h s 0.2975651480 0.2324017023 -0.0947827381 0.1361698854 -0.2109103205 0.3584552080 -0.2842399695 58 18 h s 0.2975651480 0.2324017023 0.0947827381 0.1361698854 0.2109103205 -0.3584552080 -0.2842399695 59 19 h s 0.4851620573 -0.2451210848 0.3637475567 -0.0645545928 0.0135204587 -0.3372085756 0.3324803661 60 20 h s 0.4851620573 -0.2451210848 -0.3637475567 -0.0645545928 -0.0135204587 0.3372085756 0.3324803661 0.6827998702 0.7158863683 0.7782066401 0.7934417053 57 58 59 60 1 1 c s -0.0161878935 -0.0206139418 -0.0046568669 0.0446115889 2 1 c s 0.1031551594 0.1451302478 0.0306817204 -0.3316807025 3 1 c x 0.1208930743 -0.4454550237 -0.6985921150 -0.1837725780 4 1 c y -0.3853856137 0.1536474626 0.0679806170 -0.6534092396 5 1 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 6 2 c s -0.0161878935 0.0206139418 -0.0046568669 -0.0446115889 7 2 c s 0.1031551594 -0.1451302478 0.0306817204 0.3316807025 8 2 c x -0.1208930743 -0.4454550237 0.6985921150 -0.1837725780 9 2 c y 0.3853856137 0.1536474626 -0.0679806170 -0.6534092396 10 2 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 11 3 c s 0.0189644937 0.0463719789 0.0065942305 -0.0513297436 12 3 c s -0.1365180506 -0.3347676333 -0.0453287643 0.3718069488 13 3 c x 0.1032058186 -0.1957094929 -0.2227770151 0.5733531571 14 3 c y -0.3930697309 0.1314089588 0.5436530058 0.2216625386 15 3 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 16 4 c s 0.0189644937 -0.0463719789 0.0065942305 0.0513297436 17 4 c s -0.1365180506 0.3347676333 -0.0453287643 -0.3718069488 18 4 c x -0.1032058186 -0.1957094929 0.2227770151 0.5733531571 19 4 c y 0.3930697309 0.1314089588 -0.5436530058 0.2216625386 20 4 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 21 5 c s -0.0169703998 0.0198967808 -0.0068382210 0.0568033125 22 5 c s 0.1228548263 -0.1487830075 0.0462600394 -0.4140956420 23 5 c x 0.0114684228 -0.0454581509 0.4461447384 -0.4913556172 24 5 c y -0.4447680254 -0.2145367518 0.4053711741 0.3999588200 25 5 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 26 6 c s -0.0169703998 -0.0198967808 -0.0068382210 -0.0568033125 27 6 c s 0.1228548263 0.1487830075 0.0462600394 0.4140956420 28 6 c x -0.0114684228 -0.0454581509 -0.4461447384 -0.4913556172 29 6 c y 0.4447680254 -0.2145367518 -0.4053711741 0.3999588200 30 6 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 31 7 h s 0.0431145344 0.0179330638 -0.0076147289 0.2696119693 32 8 h s 0.0431145344 -0.0179330638 -0.0076147289 -0.2696119693 33 9 h s 0.1918359231 0.1052435682 0.0404579309 -0.2764617042 34 10 h s 0.1918359231 -0.1052435682 0.0404579309 0.2764617042 35 11 c s -0.0422474799 0.0621478387 -0.0274734894 -0.0121801253 36 11 c s 0.3307709831 -0.4705007190 0.2180777018 0.0738920653 37 11 c x -0.0955462068 0.5954007034 -0.4198056943 -0.0251044163 38 11 c y 0.6661821161 -0.4769719787 0.3269329050 -0.3629263221 39 11 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 40 12 c s -0.0422474799 -0.0621478387 -0.0274734894 0.0121801253 41 12 c s 0.3307709831 0.4705007190 0.2180777018 -0.0738920653 42 12 c x 0.0955462068 0.5954007034 0.4198056943 -0.0251044163 43 12 c y -0.6661821161 -0.4769719787 -0.3269329050 -0.3629263221 44 12 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 45 13 h s -0.1489231751 -0.1684894065 0.1556090277 0.0470794920 46 14 h s -0.1489231751 0.1684894065 0.1556090277 -0.0470794920 47 15 c s 0.0489424797 -0.0708667477 0.0412639383 -0.0101612000 48 15 c s -0.3660087872 0.5343809546 -0.3224028276 0.0860939623 49 15 c x -0.5781697184 0.3858267548 -0.2481657935 0.2215997577 50 15 c y 0.2145617248 -0.5493330283 0.3241840486 -0.0117614178 51 15 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 52 16 c s 0.0489424797 0.0708667477 0.0412639383 0.0101612000 53 16 c s -0.3660087872 -0.5343809546 -0.3224028276 -0.0860939623 54 16 c x 0.5781697184 0.3858267548 0.2481657935 0.2215997577 55 16 c y -0.2145617248 -0.5493330283 -0.3241840486 -0.0117614178 56 16 c z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 57 17 h s -0.2654084335 0.0161469226 -0.0352991005 0.1368749400 58 18 h s -0.2654084335 -0.0161469226 -0.0352991005 -0.1368749400 59 19 h s 0.1157467744 0.0932837910 -0.0477093702 -0.0639684575 60 20 h s 0.1157467744 -0.0932837910 -0.0477093702 0.0639684575 end of closed shell scf at 24.93 seconds -------------------------------------------------------------------------------------------------------- ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 24.93 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99066 1.98479 2 1 c s 1.14685 1.04816 3 1 c x 0.94446 0.99579 4 1 c y 0.92915 0.97508 5 1 c z 0.99334 0.99243 6 2 c s 1.99066 1.98479 7 2 c s 1.14685 1.04816 8 2 c x 0.94446 0.99579 9 2 c y 0.92915 0.97508 10 2 c z 0.99334 0.99243 11 3 c s 1.99080 1.98529 12 3 c s 1.16050 1.04692 13 3 c x 0.97420 1.00711 14 3 c y 0.94967 1.00281 15 3 c z 1.00154 1.00186 16 4 c s 1.99080 1.98529 17 4 c s 1.16050 1.04692 18 4 c x 0.97420 1.00711 19 4 c y 0.94967 1.00281 20 4 c z 1.00154 1.00186 21 5 c s 1.99077 1.98525 22 5 c s 1.15820 1.04449 23 5 c x 0.96445 1.00530 24 5 c y 0.96263 1.00777 25 5 c z 1.00098 1.00138 26 6 c s 1.99077 1.98525 27 6 c s 1.15820 1.04449 28 6 c x 0.96445 1.00530 29 6 c y 0.96263 1.00777 30 6 c z 1.00098 1.00138 31 7 h s 0.92228 0.95802 32 8 h s 0.92228 0.95802 33 9 h s 0.92085 0.95638 34 10 h s 0.92085 0.95638 35 11 c s 1.99089 1.98538 36 11 c s 1.16353 1.04867 37 11 c x 0.98845 1.02086 38 11 c y 0.93539 0.98654 39 11 c z 0.99808 0.99746 40 12 c s 1.99089 1.98538 41 12 c s 1.16353 1.04867 42 12 c x 0.98845 1.02086 43 12 c y 0.93539 0.98654 44 12 c z 0.99808 0.99746 45 13 h s 0.92305 0.95875 46 14 h s 0.92305 0.95875 47 15 c s 1.99097 1.98568 48 15 c s 1.17804 1.04750 49 15 c x 0.99219 1.02578 50 15 c y 0.98746 1.02567 51 15 c z 1.00607 1.00687 52 16 c s 1.99097 1.98568 53 16 c s 1.17804 1.04750 54 16 c x 0.99219 1.02578 55 16 c y 0.98746 1.02567 56 16 c z 1.00607 1.00687 57 17 h s 0.92378 0.95692 58 18 h s 0.92378 0.95692 59 19 h s 0.92078 0.95508 60 20 h s 0.92078 0.95508 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 6.00446 5.99625 2 c 6.0 6.00446 5.99625 3 c 6.0 6.07671 6.04399 4 c 6.0 6.07671 6.04399 5 c 6.0 6.07702 6.04419 6 c 6.0 6.07702 6.04419 7 h 1.0 0.92228 0.95802 8 h 1.0 0.92228 0.95802 9 h 1.0 0.92085 0.95638 10 h 1.0 0.92085 0.95638 11 c 6.0 6.07633 6.03890 12 c 6.0 6.07633 6.03890 13 h 1.0 0.92305 0.95875 14 h 1.0 0.92305 0.95875 15 c 6.0 6.15474 6.09151 16 c 6.0 6.15474 6.09151 17 h 1.0 0.92378 0.95692 18 h 1.0 0.92378 0.95692 19 h 1.0 0.92078 0.95508 20 h 1.0 0.92078 0.95508 end of wavefunction analysis at 24.94 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 24.94 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 24.94 seconds *summary of dumpfile on ed3 at block 1 * *current length= 361 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 267 41 * 205 5 245 4 * 206 6 249 4 * 207 7 316 4 * 208 8 320 41 * 209 9 361 1 * 213 13 201 1 * 242 42 308 4 * 244 44 193 7 * 253 53 206 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 253 1 * 467 167 254 13 * 490 51 235 5 * 491 1 61 61 * 492 2 210 25 * 493 15 6 1 * 494 16 315 1 * 496 18 21 40 * 497 19 240 5 * 499 99 312 3 * 501 21 2 4 * 504 23 202 4 *summary of vector sections * *section type created: title: * 1 rhf 13:51:18 on Aug 4 divinylbenzene singlepoint file positions lfn block length =================== ed2 1021 1021 ed3 268 268 ed7 67 67 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.04 0.37 1.39 vector generation 0.01 0.04 0.03 0.10 2e-integral evaluation 0.22 0.88 0.28 1.02 scf 0.35 1.40 0.44 1.62 wave-function analysis 0.01 0.04 0.03 0.10 ExCorr. energy 24.34 97.59 25.69 95.50 other 0.00 0.00 0.07 0.26 ****************************************************************************** Total 24.94 26.90 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 150539 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_ir.out0000664000175000017500000071450212106006202021044 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/Tools/cclib/cclib/data/GAMESS/basicGAMESS-UK/dvb_ir.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene singlepoint >>>>> GEOMETRY BOHR >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c >>>>> -0.1166458 2.7143888 0.0000000 6.00 c >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c >>>>> 2.2392860 1.4172706 0.0000000 6.00 c >>>>> -2.3567551 1.2310707 0.0000000 6.00 c >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h >>>>> 4.0009447 2.5162963 0.0000000 1.00 h >>>>> -4.2068094 2.1695281 0.0000000 1.00 h >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h >>>>> -0.1454108 5.5477077 0.0000000 6.00 c >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c >>>>> 1.7354085 6.4378523 0.0000000 1.00 h >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h >>>>> -2.2010031 7.0417896 0.0000000 6.00 c >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c >>>>> -4.1327529 6.2955339 0.0000000 1.00 h >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h >>>>> -2.0287924 9.1061355 0.0000000 1.00 h >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE INFRARED >>>>> SCFTYPE RHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Apr 11 2006 time 16:16:18 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS/basicGAMESS-UK/dvb_ir.pun ****************************************************************************************** * * * divinylbenzene singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 0.116646 -2.714389 0.000000 optimise 2 c -0.116646 2.714389 0.000000 optimise 3 c -2.239286 -1.417271 0.000000 optimise 4 c 2.239286 1.417271 0.000000 optimise 5 c -2.356755 1.231071 0.000000 optimise 6 c 2.356755 -1.231071 0.000000 optimise 7 h -4.000945 -2.516296 0.000000 optimise 8 h 4.000945 2.516296 0.000000 optimise 9 h -4.206809 2.169528 0.000000 optimise 10 h 4.206809 -2.169528 0.000000 optimise 11 c -0.145411 5.547708 0.000000 optimise 12 c 0.145411 -5.547708 0.000000 optimise 13 h 1.735409 6.437852 0.000000 optimise 14 h -1.735409 -6.437852 0.000000 optimise 15 c -2.201003 7.041790 0.000000 optimise 16 c 2.201003 -7.041790 0.000000 optimise 17 h -4.132753 6.295534 0.000000 optimise 18 h 4.132753 -6.295534 0.000000 optimise 19 h -2.028792 9.106136 0.000000 optimise 20 h 2.028792 -9.106136 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.5062219 0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.0084126 1.7424433 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.0084126 -1.7424433 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 4.4741943 1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 -3.5914740 3.0830848 0.0000000 1 * * 1s * * * * * * h 1.0 3.5914740 -3.0830848 0.0000000 1 * * 1s * * * * * * c 6.0 1.1407401 5.4311064 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 3.1763691 5.8624452 0.0000000 1 * * 1s * * * * * * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * * 1s * * * * * * c 6.0 -0.5138755 7.3598334 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 -7.3598334 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.5657997 7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 2.5657997 -7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 0.1307943 9.3284830 0.0000000 1 * * 1s * * * * * * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE infrared * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 secondary mainfile ------------------ ddnames ed4 starting blocks 1 terminal blocks 0 2-electron mo integral files ---------------------------- ddnames ed6 starting blocks 1 terminal blocks 0 4-index accuracy factor 0.1E-09 blocking factor for sort file = 10 route transformed core hamiltonian to section 466 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.25 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.590728211204 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.25428201 -827.84501022 -827.84501022 0.04576335 1.000 1.000 0.000000000 2 2 -382.29494240 -827.88567061 -0.04066039 0.01976342 1.000 1.000 0.000000000 3 3 -382.30409414 -827.89482235 -0.00915174 0.01046813 1.000 0.000 0.000000000 4 0 -382.30698912 -827.89771733 -0.00289498 0.00572710 0.000 0.000 0.000046334 5 1 -382.30815060 -827.89887881 -0.00116148 0.00087703 0.000 0.000 0.000004399 6 2 -382.30817290 -827.89890111 -0.00002230 0.00063198 0.000 0.000 0.000000354 7 3 -382.30817724 -827.89890545 -0.00000434 0.00018543 0.000 0.000 0.000000042 8 4 -382.30817777 -827.89890599 -0.00000053 0.00006583 0.000 0.000 0.000000005 9 5 -382.30817784 -827.89890605 -0.00000006 0.00001485 0.000 0.000 0.000000000 10 6 -382.30817784 -827.89890606 -0.00000001 0.00000109 0.000 0.000 0.000000000 11 7 -382.30817784 -827.89890606 0.00000000 0.00000017 0.000 0.000 0.000000000 12 8 -382.30817784 -827.89890606 0.00000000 0.00000011 0.000 0.000 0.000000000 13 9 -382.30817784 -827.89890606 0.00000000 0.00000001 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 13 cycles at 32.55 seconds -------------- number of quadrature points 110024 integrated electron count 69.9997033513 relative error -0.42E-05 XC energy -46.7813731974 electronic energy -827.8989060552 nuclear energy 445.5907282112 total energy -382.3081778440 convergence on density 0.0000000205 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0457633 ( 10 47) (*) 0.0457633 ( 10 47) 2 0.0197634 ( 16 45) (*) 0.0197634 ( 16 45) 3 0.0104681 ( 16 45) (*) 0.0104681 ( 16 45) 4 0.0066891 ( 19 48) 0.0057271 ( 17 50) (*) 5 0.0005064 ( 25 47) 0.0008770 ( 22 49) (*) 6 0.0002300 ( 33 39) 0.0006320 ( 33 39) (*) 7 0.0000718 ( 28 39) 0.0001854 ( 35 40) (*) 8 0.0000292 ( 35 38) 0.0000658 ( 35 38) (*) 9 0.0000091 ( 19 48) 0.0000148 ( 28 36) (*) 10 0.0000007 ( 19 48) 0.0000011 ( 26 58) (*) 11 0.0000001 ( 28 37) 0.0000002 ( 28 37) (*) 12 0.0000000 ( 34 40) 0.0000001 ( 34 40) (*) 13 0.0000000 ( 22 43) 0.0000000 ( 34 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02038551 -272.6712 2.0000 2 1 -10.02033891 -272.6700 2.0000 3 3 -10.00830588 -272.3425 2.0000 4 1 -10.00830488 -272.3425 2.0000 5 1 -10.00673142 -272.2997 2.0000 6 3 -10.00672996 -272.2996 2.0000 7 3 -10.00606332 -272.2815 2.0000 8 1 -10.00591920 -272.2776 2.0000 9 3 -9.99234405 -271.9082 2.0000 10 1 -9.99234397 -271.9082 2.0000 11 1 -0.80904472 -22.0154 2.0000 12 3 -0.75355416 -20.5055 2.0000 13 1 -0.71783066 -19.5334 2.0000 14 3 -0.69943038 -19.0327 2.0000 15 3 -0.66750110 -18.1638 2.0000 16 1 -0.58815698 -16.0047 2.0000 17 1 -0.55882861 -15.2066 2.0000 18 3 -0.53174090 -14.4695 2.0000 19 1 -0.51008453 -13.8802 2.0000 20 1 -0.45755313 -12.4508 2.0000 21 3 -0.43893263 -11.9441 2.0000 22 3 -0.41068590 -11.1754 2.0000 23 3 -0.39762000 -10.8199 2.0000 24 1 -0.39583177 -10.7712 2.0000 25 3 -0.37363339 -10.1672 2.0000 26 3 -0.35118826 -9.5564 2.0000 27 1 -0.34721432 -9.4483 2.0000 28 2 -0.32413147 -8.8202 2.0000 29 3 -0.31126764 -8.4701 2.0000 30 1 -0.29292921 -7.9711 2.0000 31 1 -0.28705111 -7.8111 2.0000 32 4 -0.26324201 -7.1632 2.0000 33 2 -0.21238566 -5.7794 2.0000 34 4 -0.19480071 -5.3008 2.0000 35 4 -0.15315602 -4.1676 2.0000 36 2 0.03738763 1.0174 0.0000 37 2 0.09032701 2.4579 0.0000 38 4 0.11040670 3.0043 0.0000 39 2 0.18174710 4.9456 0.0000 40 4 0.27207463 7.4036 0.0000 41 1 0.33181124 9.0291 0.0000 42 3 0.34068583 9.2706 0.0000 43 3 0.37858480 10.3019 0.0000 44 1 0.38063059 10.3576 0.0000 45 1 0.41067606 11.1752 0.0000 46 3 0.41186952 11.2076 0.0000 47 3 0.42552632 11.5793 0.0000 48 1 0.43883914 11.9415 0.0000 49 3 0.45276360 12.3204 0.0000 50 1 0.47787226 13.0037 0.0000 51 1 0.52620421 14.3189 0.0000 52 3 0.54495213 14.8290 0.0000 53 1 0.57526134 15.6538 0.0000 54 3 0.59862255 16.2895 0.0000 55 3 0.62500152 17.0073 0.0000 56 1 0.63826669 17.3683 0.0000 57 1 0.68280130 18.5802 0.0000 58 3 0.71588819 19.4805 0.0000 59 1 0.77820754 21.1763 0.0000 60 3 0.79344255 21.5909 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02038551 -272.6712 1 2.000000 1 bu 2 2 - 2 1 ag -10.02033891 -272.6700 1 2.000000 1 ag 3 3 - 4 1 e? -10.00830588 -272.3425 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00673142 -272.2997 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00606332 -272.2815 1 2.000000 4 bu 6 8 - 8 4 ag -10.00591920 -272.2776 1 2.000000 4 ag 7 9 - 10 3 e? -9.99234405 -271.9082 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80904472 -22.0154 1 2.000000 6 ag 9 12 - 12 6 bu -0.75355416 -20.5055 1 2.000000 6 bu 10 13 - 13 7 ag -0.71783066 -19.5334 1 2.000000 7 ag 11 14 - 14 7 bu -0.69943038 -19.0327 1 2.000000 7 bu 12 15 - 15 8 bu -0.66750110 -18.1638 1 2.000000 8 bu 13 16 - 16 8 ag -0.58815698 -16.0047 1 2.000000 8 ag 14 17 - 17 9 ag -0.55882861 -15.2066 1 2.000000 9 ag 15 18 - 18 9 bu -0.53174090 -14.4695 1 2.000000 9 bu 16 19 - 19 10 ag -0.51008453 -13.8802 1 2.000000 10 ag 17 20 - 20 11 ag -0.45755313 -12.4508 1 2.000000 11 ag 18 21 - 21 10 bu -0.43893263 -11.9441 1 2.000000 10 bu 19 22 - 22 11 bu -0.41068590 -11.1754 1 2.000000 11 bu 20 23 - 23 12 bu -0.39762000 -10.8199 1 2.000000 12 bu 21 24 - 24 12 ag -0.39583177 -10.7712 1 2.000000 12 ag 22 25 - 25 13 bu -0.37363339 -10.1672 1 2.000000 13 bu 23 26 - 26 14 bu -0.35118826 -9.5564 1 2.000000 14 bu 24 27 - 27 13 ag -0.34721432 -9.4483 1 2.000000 13 ag 25 28 - 28 1 au -0.32413147 -8.8202 1 2.000000 1 au 26 29 - 29 15 bu -0.31126764 -8.4701 1 2.000000 15 bu 27 30 - 30 14 ag -0.29292921 -7.9711 1 2.000000 14 ag 28 31 - 31 15 ag -0.28705111 -7.8111 1 2.000000 15 ag 29 32 - 32 1 bg -0.26324201 -7.1632 1 2.000000 1 bg 30 33 - 33 2 au -0.21238566 -5.7794 1 2.000000 2 au 31 34 - 34 2 bg -0.19480071 -5.3008 1 2.000000 2 bg 32 35 - 35 3 bg -0.15315602 -4.1676 1 2.000000 3 bg 33 36 - 36 3 au 0.03738763 1.0174 1 0.000000 3 au 34 37 - 37 4 au 0.09032701 2.4579 1 0.000000 4 au 35 38 - 38 4 bg 0.11040670 3.0043 1 0.000000 4 bg 36 39 - 39 5 au 0.18174710 4.9456 1 0.000000 5 au 37 40 - 40 5 bg 0.27207463 7.4036 1 0.000000 5 bg 38 41 - 41 16 ag 0.33181124 9.0291 1 0.000000 16 ag 39 42 - 42 16 bu 0.34068583 9.2706 1 0.000000 16 bu 40 43 - 43 17 bu 0.37858480 10.3019 1 0.000000 17 bu 41 44 - 44 17 ag 0.38063059 10.3576 1 0.000000 17 ag 42 45 - 45 18 ag 0.41067606 11.1752 1 0.000000 18 ag 43 46 - 46 18 bu 0.41186952 11.2076 1 0.000000 18 bu 44 47 - 47 19 bu 0.42552632 11.5793 1 0.000000 19 bu 45 48 - 48 19 ag 0.43883914 11.9415 1 0.000000 19 ag 46 49 - 49 20 bu 0.45276360 12.3204 1 0.000000 20 bu 47 50 - 50 20 ag 0.47787226 13.0037 1 0.000000 20 ag 48 51 - 51 21 ag 0.52620421 14.3189 1 0.000000 21 ag 49 52 - 52 21 bu 0.54495213 14.8290 1 0.000000 21 bu 50 53 - 53 22 ag 0.57526134 15.6538 1 0.000000 22 ag 51 54 - 54 22 bu 0.59862255 16.2895 1 0.000000 22 bu 52 55 - 55 23 bu 0.62500152 17.0073 1 0.000000 23 bu 53 56 - 56 23 ag 0.63826669 17.3683 1 0.000000 23 ag 54 57 - 57 24 ag 0.68280130 18.5802 1 0.000000 24 ag 55 58 - 58 24 bu 0.71588819 19.4805 1 0.000000 24 bu 56 59 - 59 25 ag 0.77820754 21.1763 1 0.000000 25 ag 57 60 - 60 25 bu 0.79344255 21.5909 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0204 -10.0203 -10.0083 -10.0083 -10.0067 -10.0067 -10.0061 -10.0059 -9.9923 -9.9923 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6993 -0.6993 -0.0282 0.0284 0.0043 -0.0278 -0.0048 0.0285 0.0002 -0.0002 2 1 c s -0.0315 -0.0313 0.0041 -0.0041 -0.0011 0.0081 0.0015 -0.0074 0.0002 -0.0002 3 1 c x -0.0001 0.0000 -0.0008 0.0008 -0.0052 0.0015 -0.0049 0.0002 0.0000 0.0000 4 1 c y -0.0009 -0.0007 -0.0041 0.0041 0.0006 0.0030 0.0015 -0.0031 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6993 -0.6993 0.0282 0.0284 0.0043 0.0278 0.0048 0.0285 -0.0002 -0.0002 7 2 c s 0.0315 -0.0313 -0.0041 -0.0041 -0.0011 -0.0081 -0.0015 -0.0074 -0.0002 -0.0002 8 2 c x -0.0001 0.0000 -0.0008 -0.0008 0.0052 0.0015 -0.0049 -0.0002 0.0000 0.0000 9 2 c y -0.0009 0.0007 -0.0041 -0.0041 -0.0006 0.0030 0.0015 0.0031 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0185 0.0189 0.0078 -0.0109 -0.4164 -0.3986 -0.5756 0.5629 0.0003 -0.0006 12 3 c s 0.0077 0.0069 0.0005 -0.0005 -0.0236 -0.0231 -0.0217 0.0208 0.0000 0.0001 13 3 c x 0.0035 0.0032 0.0001 -0.0002 -0.0011 -0.0012 -0.0002 -0.0002 0.0000 0.0000 14 3 c y -0.0027 -0.0031 0.0000 0.0001 -0.0037 -0.0039 0.0020 -0.0022 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0185 0.0189 -0.0078 -0.0109 -0.4164 0.3986 0.5756 0.5629 -0.0003 -0.0006 17 4 c s -0.0077 0.0069 -0.0005 -0.0005 -0.0236 0.0231 0.0217 0.0208 0.0000 0.0001 18 4 c x 0.0035 -0.0032 0.0001 0.0002 0.0011 -0.0012 -0.0002 0.0002 0.0000 0.0000 19 4 c y -0.0027 0.0031 0.0000 -0.0001 0.0037 -0.0039 0.0020 0.0022 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0188 0.0190 -0.0064 -0.0089 0.5627 0.5748 -0.3998 0.4167 -0.0008 -0.0009 22 5 c s -0.0077 0.0069 -0.0004 -0.0004 0.0287 0.0292 -0.0122 0.0130 0.0000 0.0000 23 5 c x -0.0042 0.0041 -0.0001 -0.0002 -0.0001 0.0001 -0.0010 0.0007 0.0000 0.0000 24 5 c y -0.0012 0.0017 0.0001 0.0000 -0.0031 -0.0032 -0.0031 0.0031 0.0001 0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s 0.0188 0.0190 0.0064 -0.0089 0.5627 -0.5748 0.3998 0.4167 0.0008 -0.0009 27 6 c s 0.0077 0.0069 0.0004 -0.0004 0.0287 -0.0292 0.0122 0.0130 0.0000 0.0000 28 6 c x -0.0042 -0.0041 -0.0001 0.0002 0.0001 0.0001 -0.0010 -0.0007 0.0000 0.0000 29 6 c y -0.0012 -0.0017 0.0001 0.0000 0.0031 -0.0032 -0.0031 -0.0031 0.0001 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s -0.0003 -0.0002 -0.0001 0.0001 0.0039 0.0038 0.0051 -0.0051 0.0000 0.0000 32 8 h s 0.0003 -0.0002 0.0001 0.0001 0.0039 -0.0038 -0.0051 -0.0051 0.0000 0.0000 33 9 h s 0.0003 -0.0002 -0.0001 -0.0001 -0.0052 -0.0053 0.0035 -0.0038 -0.0001 -0.0001 34 10 h s -0.0003 -0.0002 0.0001 -0.0001 -0.0052 0.0053 -0.0035 -0.0038 0.0001 -0.0001 35 11 c s -0.0276 0.0279 0.6998 0.6998 0.0005 0.0086 0.0026 0.0130 -0.0090 -0.0090 36 11 c s -0.0067 0.0068 0.0308 0.0307 0.0000 0.0005 0.0001 0.0006 0.0069 0.0069 37 11 c x 0.0010 -0.0010 -0.0007 -0.0007 -0.0001 0.0000 0.0000 0.0000 -0.0030 -0.0030 38 11 c y 0.0039 -0.0040 0.0011 0.0011 0.0000 0.0000 0.0000 0.0002 0.0034 0.0034 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s 0.0276 0.0279 -0.6998 0.6998 0.0005 -0.0086 -0.0026 0.0130 0.0090 -0.0090 41 12 c s 0.0067 0.0068 -0.0308 0.0307 0.0000 -0.0005 -0.0001 0.0006 -0.0069 0.0069 42 12 c x 0.0010 0.0010 -0.0007 0.0007 0.0001 0.0000 0.0000 0.0000 -0.0030 0.0030 43 12 c y 0.0039 0.0040 0.0011 -0.0011 0.0000 0.0000 0.0000 -0.0002 0.0034 -0.0034 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 13 h s 0.0003 -0.0003 -0.0064 -0.0064 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 46 14 h s -0.0003 -0.0003 0.0064 -0.0064 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 47 15 c s 0.0002 -0.0002 -0.0081 -0.0081 -0.0003 -0.0009 0.0002 -0.0011 -0.7005 -0.7005 48 15 c s 0.0005 -0.0005 -0.0076 -0.0076 -0.0001 -0.0002 0.0000 -0.0003 -0.0309 -0.0309 49 15 c x 0.0000 0.0000 -0.0030 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0009 50 15 c y -0.0003 0.0003 0.0035 0.0035 0.0000 0.0001 0.0000 0.0002 0.0009 0.0009 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 16 c s -0.0002 -0.0002 0.0081 -0.0081 -0.0003 0.0009 -0.0002 -0.0011 0.7005 -0.7005 53 16 c s -0.0005 -0.0005 0.0076 -0.0076 -0.0001 0.0002 0.0000 -0.0003 0.0309 -0.0309 54 16 c x 0.0000 0.0000 -0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0009 55 16 c y -0.0003 -0.0003 0.0035 -0.0035 0.0000 0.0001 0.0000 -0.0002 0.0009 -0.0009 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 17 h s -0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 -0.0001 0.0001 0.0064 0.0064 58 18 h s 0.0001 0.0001 -0.0002 0.0002 0.0002 -0.0002 0.0001 0.0001 -0.0064 0.0064 59 19 h s 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0064 0.0064 60 20 h s 0.0000 0.0000 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0064 -0.8090 -0.7536 -0.7178 -0.6994 -0.6675 -0.5882 -0.5588 -0.5317 -0.5101 -0.4576 11 12 13 14 15 16 17 18 19 20 1 1 c s -0.1077 -0.1034 0.0046 -0.0126 -0.0999 0.0719 -0.0531 -0.0129 -0.0547 -0.0323 2 1 c s 0.2746 0.2736 -0.0151 0.0340 0.2747 -0.2093 0.1573 0.0368 0.1628 0.1065 3 1 c x 0.0069 -0.0045 0.0126 -0.1240 0.0190 0.1196 0.1854 0.0565 -0.0163 -0.0544 4 1 c y 0.0410 -0.0325 0.0956 0.0257 0.0563 0.0700 -0.0671 0.1338 0.1423 -0.1324 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.1077 0.1034 0.0046 0.0126 0.0999 0.0719 -0.0531 0.0129 -0.0547 -0.0323 7 2 c s 0.2746 -0.2736 -0.0151 -0.0340 -0.2747 -0.2093 0.1573 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0.0000 30 6 c z 0.0000 0.1331 0.1764 -0.4579 0.2293 0.2755 0.5540 -0.2317 0.1995 -0.4673 31 7 h s 0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3766 -0.4139 -0.0020 0.2237 -0.2563 -0.0051 -0.5223 0.5288 0.2871 40 12 c s 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3766 -0.4139 0.0020 -0.2237 -0.2563 -0.0051 0.5223 0.5288 -0.2871 45 13 h s 0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2718 -0.4180 0.0076 0.3969 0.4496 -0.0091 0.5233 -0.3797 -0.1557 52 16 c s 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2718 -0.4180 -0.0076 -0.3969 0.4496 -0.0091 -0.5233 -0.3797 0.1557 57 17 h s 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 32.56 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 32.56 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0002543 -0.0002543 -0.0001061 0.0001061 -0.0003708 0.0003708 -0.0001799 0.0001799 e/y -0.0000629 0.0000629 -0.0001191 0.0001191 -0.0001204 0.0001204 0.0003518 -0.0003518 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0001024 -0.0001024 0.0001376 -0.0001376 0.0003376 -0.0003376 -0.0000410 0.0000410 e/y 0.0003412 -0.0003412 0.0001151 -0.0001151 0.0008443 -0.0008443 0.0001415 -0.0001415 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0000830 -0.0000830 -0.0003158 0.0003158 e/y 0.0004444 -0.0004444 0.0000349 -0.0000349 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 47.71 seconds route transformed core hamiltonian to section 466 effective nuclear repulsion term 0.445590728211E+03 ======================================================================================================== *********************** integral transformation *********************** start of 4-index transformation at 47.76 seconds performing in-core transformation generate , , , and integral subsets end of 4-index transformation at 49.14 seconds solve chf equations for nuclear motions construction of a-matrix complete at 234.59 seconds commence iterative solution of chf equations at 251.86 seconds iteration tester expansion vector norm =============================================== 0.005660407895394 2 0.0030765006 0.001781055108194 3 0.0005080986 0.001506728186631 4 0.0003323725 0.000563293458402 5 0.0000514799 0.000284538348499 6 0.0000174132 0.000161358536936 7 0.0000057255 0.000069776004491 8 0.0000012426 0.000055108268874 9 0.0000006510 0.000024562879407 10 0.0000001662 0.000012199372070 11 0.0000000473 0.000005397463351 12 0.0000000125 0.000002561581567 13 0.0000000035 0.000001319214162 14 0.0000000012 0.000000472344584 15 0.0000000004 chf converged - wavefunctions stationary chf converged at iteration 15 chf complete at 431.92 seconds -------------------------------------------------------------------------------------------------------- *************************** analytic second derivatives *************************** commence coupled hartree-fock calculation at 504.58 seconds end of coupled hartree-fock calculation at 504.63 seconds *********************************** 1-electron 2nd-derivative integrals *********************************** commence 1-electron derivative integral evaluation at 504.63 seconds end of 1-electron derivative integral evaluation at 504.75 seconds *********************************** 2-electron 2nd-derivative integrals *********************************** commence 2-electron derivative integral evaluation at 545.68 seconds end of 2-electron derivative integral evaluation at 557.13 seconds ***************************************** * total cartesian 2nd derivative matrix * ***************************************** 1 2 3 c c c x y z x y z x y z 1 c x 0.72246 0.00251 0.00000 -0.08293 0.01812 0.00000 -0.25900 0.05371 0.00000 y 0.00251 0.70252 0.00000 0.01812 0.00965 0.00000 0.13857 -0.21378 0.00000 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-0.05411 44 15 c 0.03728 0.01224 0.01208 -0.00079 0.00101 -0.00105 -0.00099 0.04554 -0.04554 45 15 c 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 c 0.02962 -0.01529 0.01520 0.00002 0.00039 -0.00012 0.00035 0.05411 0.05411 47 16 c -0.03728 0.01224 -0.01208 -0.00079 -0.00101 -0.00105 0.00099 0.04554 0.04554 48 16 c 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 h 0.46628 0.16771 0.16620 -0.00594 0.00748 -0.00452 -0.00179 -0.49107 0.49107 50 17 h 0.06913 0.02716 0.02694 -0.00126 0.00147 -0.00123 -0.00085 -0.06724 0.06723 51 17 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 52 18 h -0.46628 0.16771 -0.16620 -0.00594 -0.00748 -0.00452 0.00179 -0.49107 -0.49107 53 18 h -0.06913 0.02716 -0.02694 -0.00126 -0.00147 -0.00123 0.00085 -0.06724 -0.06723 54 18 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 h -0.15626 -0.03834 -0.03775 0.00356 -0.00314 0.00369 0.00368 -0.15438 0.15436 56 19 h -0.45781 -0.11258 -0.11089 0.01124 -0.00902 0.01091 0.01170 -0.47325 0.47322 57 19 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 58 20 h 0.15626 -0.03834 0.03775 0.00356 0.00314 0.00369 -0.00368 -0.15438 -0.15436 59 20 h 0.45781 -0.11258 0.11089 0.01124 0.00902 0.01091 -0.01170 -0.47325 -0.47322 60 20 h 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ======================================================================================================== *********************** thermochemical analysis *********************** temperature 298.150 kelvin pressure 1.00000 atm molecular mass (principal isotopes) 130.07825 amu principal moments of inertia (nucleii only) in atomic units: 390.1831 2640.2585 3030.4416 rotational symmetry number 2. rotational temperatures (kelvin) 0.22198 0.03281 0.02858 zero point vibrational energy 464731.5 (joules/mol) 111.07349 (kcal/mol) 0.1770069 (hartree/particle) warning-- 11 modes are below the threshold 900.000 explicit consideration of these degrees of freedom as vibrations may cause significant error vibrational temperatures: 73.91 123.59 217.84 255.46 377.49 (kelvin) 430.75 583.48 610.68 673.56 697.49 828.45 943.79 967.74 1015.81 1053.53 1165.01 1238.61 1288.27 1290.95 1411.57 1411.71 1467.26 1493.89 1543.25 1582.08 1592.56 1592.77 1594.66 1731.67 1815.08 1845.56 1860.48 1938.26 2011.28 2043.72 2052.44 2177.32 2252.45 2266.87 2358.89 2429.64 2499.97 2607.88 2609.06 4887.98 4889.03 4938.31 4938.36 4958.24 4963.29 4986.25 4990.49 5105.37 5105.38 thermal energy correction to total energy: 0.1858991 (hartree/particle) ======================================================================== internal constant pressure entropy energy heat capacity ======================================================================== joules/mol joules/mol-kelvin joules/mol-kelvin ======================================================================== total 488077.948 140.537 384.281 translational 3718.411 12.472 169.459 rotational 3718.411 12.472 117.768 vibrational 480641.125 115.594 97.055 ======================================================================== contributions from the low frequency vibrations vibration 1 2491.623 8.272 19.932 vibration 2 2514.337 8.196 15.695 vibration 3 2588.248 7.954 11.106 vibration 4 2628.779 7.824 9.849 vibration 5 2801.564 7.287 6.887 vibration 6 2895.829 7.008 5.943 vibration 7 3223.816 6.101 3.943 vibration 8 3290.471 5.929 3.669 vibration 9 3453.233 5.526 3.108 vibration 10 3518.205 5.371 2.917 vibration 11 3900.282 4.534 2.064 ======================================================================== internal constant pressure entropy energy heat capacity ======================================================================== kcal/mol cal/mol-kelvin cal/mol-kelvin ======================================================================== total 116.653 33.589 91.845 translational 0.889 2.981 40.502 rotational 0.889 2.981 28.147 vibrational 114.876 27.628 23.197 ======================================================================== contributions from the low frequency vibrations vibration 1 0.596 1.977 4.764 vibration 2 0.601 1.959 3.751 vibration 3 0.619 1.901 2.654 vibration 4 0.628 1.870 2.354 vibration 5 0.670 1.742 1.646 vibration 6 0.692 1.675 1.420 vibration 7 0.771 1.458 0.942 vibration 8 0.786 1.417 0.877 vibration 9 0.825 1.321 0.743 vibration 10 0.841 1.284 0.697 vibration 11 0.932 1.084 0.493 ======================================================================================================== end of analytic 2nd-derivatives at 557.15 seconds ***************************** molecular geometry (angstrom) ***************************** atom x y z nucleus atomic weight 1 -0.2719312306 -1.4117676198 0.0000000000 c-12 12.0000000000 2 0.2719312306 1.4117676198 0.0000000000 c-12 12.0000000000 3 -1.3262355963 -0.4558024745 0.0000000000 c-12 12.0000000000 4 1.3262355963 0.4558024745 0.0000000000 c-12 12.0000000000 5 -1.0628062516 0.9220613318 0.0000000000 c-12 12.0000000000 6 1.0628062516 -0.9220613318 0.0000000000 c-12 12.0000000000 7 -2.3676418350 -0.8061735100 0.0000000000 h-1 1.0078250000 8 2.3676418350 0.8061735100 0.0000000000 h-1 1.0078250000 9 -1.9005263430 1.6314983301 0.0000000000 h-1 1.0078250000 10 1.9005263430 -1.6314983301 0.0000000000 h-1 1.0078250000 11 0.6036537018 2.8740179607 0.0000000000 c-12 12.0000000000 12 -0.6036537018 -2.8740179607 0.0000000000 c-12 12.0000000000 13 1.6808622628 3.1022726463 0.0000000000 h-1 1.0078250000 14 -1.6808622628 -3.1022726463 0.0000000000 h-1 1.0078250000 15 -0.2719312306 3.8946563808 0.0000000000 c-12 12.0000000000 16 0.2719312306 -3.8946563808 0.0000000000 c-12 12.0000000000 17 -1.3577628366 3.7467119019 0.0000000000 h-1 1.0078250000 18 1.3577628366 -3.7467119019 0.0000000000 h-1 1.0078250000 19 0.0692133672 4.9364209746 0.0000000000 h-1 1.0078250000 20 -0.0692133672 -4.9364209746 0.0000000000 h-1 1.0078250000 scf force constants restored from dumpfile ******************************************** ****** harmonic frequencies ********** * (translation and rotation projected out) * ******************************************** cartesians to normal mode coordinates transformation matrix =========================================================== 1 2 3 4 5 6 7 8 -0.02 -0.01 0.00 0.01 0.01 0.02 51.13 85.67 1 c x 0.012971 0.000000 0.000000 0.000000 0.044737 0.088694 0.000000 0.000000 y 0.085491 0.000000 0.000000 0.000000 -0.020292 -0.007368 0.000000 0.000000 z 0.000000 0.056846 0.087679 -0.002704 0.000000 0.000000 -0.045123 0.053919 2 c x 0.000517 0.000000 0.000000 0.000000 -0.051348 0.086020 0.000000 0.000000 y 0.087890 0.000000 0.000000 0.000000 -0.001784 -0.006853 0.000000 0.000000 z 0.000000 -0.056846 0.087679 0.002702 0.000000 0.000000 -0.045123 -0.053919 3 c x 0.008755 0.000000 0.000000 0.000000 0.012205 0.087789 0.000000 0.000000 y 0.080841 0.000000 0.000000 0.000000 -0.056170 -0.008367 0.000000 0.000000 z 0.000000 0.061606 0.087678 -0.111144 0.000000 0.000000 -0.058570 -0.026755 4 c x 0.004734 0.000000 0.000000 0.000000 -0.018817 0.086925 0.000000 0.000000 y 0.092540 0.000000 0.000000 0.000000 0.034094 -0.005854 0.000000 0.000000 z 0.000000 -0.061606 0.087681 0.111142 0.000000 0.000000 -0.058570 0.026755 5 c x 0.002677 0.000000 0.000000 0.000000 -0.034684 0.086484 0.000000 0.000000 y 0.082003 0.000000 0.000000 0.000000 -0.047205 -0.008117 0.000000 0.000000 z 0.000000 0.006195 0.087678 -0.108681 0.000000 0.000000 -0.054793 -0.083920 6 c x 0.010811 0.000000 0.000000 0.000000 0.028072 0.088231 0.000000 0.000000 y 0.091378 0.000000 0.000000 0.000000 0.025129 -0.006104 0.000000 0.000000 z 0.000000 -0.006195 0.087681 0.108679 0.000000 0.000000 -0.054793 0.083920 7 h x 0.010300 0.000000 0.000000 0.000000 0.024128 0.088121 0.000000 0.000000 y 0.076248 0.000000 0.000000 0.000000 -0.091609 -0.009353 0.000000 0.000000 z 0.000000 0.109729 0.087677 -0.198533 0.000000 0.000000 -0.062678 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0.359665 0.054979 0.104941 -0.031354 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 h x -0.116348 -0.096238 -0.020633 -0.040599 -0.037092 0.003964 -0.000835 0.003279 y 0.264662 0.210430 0.086083 0.360073 0.359665 0.054979 -0.104941 0.031354 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 h x -0.039701 0.039234 -0.129175 0.423780 -0.399790 -0.079885 -0.081962 0.019340 y 0.011042 -0.018248 0.067915 -0.157212 0.139485 0.017387 0.004910 0.003579 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 h x -0.039701 -0.039234 -0.129175 -0.423780 -0.399790 -0.079885 0.081962 -0.019340 y 0.011042 0.018248 0.067915 0.157212 0.139485 0.017387 -0.004910 -0.003579 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 50 51 52 53 54 55 56 1812.94 1813.75 3397.97 3398.80 3432.97 3432.99 3446.91 3450.41 1 c x 0.031308 0.013944 0.000154 -0.000145 0.000445 -0.000400 0.000664 0.002696 y -0.009880 -0.024750 -0.000034 0.000007 0.001583 -0.001576 -0.002173 -0.001408 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 c x -0.031308 0.013944 0.000154 0.000145 0.000445 0.000400 0.000664 -0.002696 y 0.009880 -0.024750 -0.000034 -0.000007 0.001583 0.001576 -0.002173 0.001408 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 c x -0.011148 -0.004845 0.000851 -0.000277 -0.001715 0.002150 -0.049328 -0.049236 y -0.017865 -0.005282 0.000074 0.000107 -0.000599 0.000740 -0.015140 -0.015505 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 c x 0.011148 -0.004845 0.000851 0.000277 -0.001715 -0.002150 -0.049328 0.049236 y 0.017865 -0.005282 0.000074 -0.000107 -0.000599 -0.000740 -0.015140 0.015505 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 c x 0.023539 0.000209 -0.001279 -0.001077 0.000243 -0.000714 0.023417 0.022960 y 0.021837 0.010107 0.000936 0.000619 0.000292 0.000802 -0.016451 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0.193560 0.628392 -0.628344 -0.021838 -0.025571 y -0.141666 -0.137513 -0.039914 0.039870 0.131936 -0.132019 -0.003297 -0.004881 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 c x -0.074704 0.075540 0.028744 0.028704 0.014549 0.014510 -0.000035 0.000387 y 0.094015 -0.095812 -0.036139 -0.036143 -0.011683 -0.011620 -0.000688 -0.000949 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 c x 0.074704 0.075540 0.028744 -0.028704 0.014549 -0.014510 -0.000035 -0.000387 y -0.094015 -0.095812 -0.036139 0.036143 -0.011683 0.011620 -0.000688 0.000949 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 h x -0.054044 0.054343 -0.451650 -0.452001 -0.159492 -0.158842 -0.004910 -0.007227 y -0.192047 0.196931 -0.067008 -0.067067 -0.025809 -0.025707 -0.001031 -0.001411 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 h x 0.054044 0.054343 -0.451650 0.452001 -0.159492 0.158842 -0.004910 0.007227 y 0.192047 0.196931 -0.067008 0.067067 -0.025809 0.025707 -0.001031 0.001411 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 h x 0.174640 -0.175732 0.151422 0.151532 0.036561 0.036299 0.003142 0.002959 y 0.031822 -0.033303 0.443847 0.443939 0.107410 0.106828 0.009993 0.008464 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 h x -0.174640 -0.175732 0.151422 -0.151532 0.036561 -0.036299 0.003142 -0.002959 y -0.031822 -0.033303 0.443847 -0.443939 0.107410 -0.106828 0.009993 -0.008464 z 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 58 59 60 3466.33 3469.31 3549.16 3549.17 1 c x 0.003831 -0.001226 0.000146 0.000137 y -0.000345 -0.002193 -0.000322 -0.000324 z 0.000000 0.000000 0.000000 0.000000 2 c x 0.003831 0.001226 -0.000146 0.000137 y -0.000345 0.002193 0.000322 -0.000324 z 0.000000 0.000000 0.000000 0.000000 3 c x -0.028307 -0.028728 -0.000076 -0.000066 y -0.012453 -0.012117 -0.000057 0.000008 z 0.000000 0.000000 0.000000 0.000000 4 c x -0.028307 0.028728 0.000076 -0.000066 y -0.012453 0.012117 0.000057 0.000008 z 0.000000 0.000000 0.000000 0.000000 5 c x -0.039122 -0.039471 -0.000343 0.000254 y 0.035425 0.035445 0.000314 -0.000218 z 0.000000 0.000000 0.000000 0.000000 6 c x -0.039122 0.039471 0.000343 0.000254 y 0.035425 -0.035445 -0.000314 -0.000218 z 0.000000 0.000000 0.000000 0.000000 7 h x 0.313472 0.313027 0.000402 0.000273 y 0.106982 0.106159 0.000112 0.000220 z 0.000000 0.000000 0.000000 0.000000 8 h x 0.313472 -0.313027 -0.000402 0.000273 y 0.106982 -0.106159 -0.000112 0.000220 z 0.000000 0.000000 0.000000 0.000000 9 h x 0.444385 0.444636 0.005173 -0.004139 y -0.379479 -0.379241 -0.004072 0.003141 z 0.000000 0.000000 0.000000 0.000000 10 h x 0.444385 -0.444636 -0.005173 -0.004139 y -0.379479 0.379241 0.004072 0.003141 z 0.000000 0.000000 0.000000 0.000000 11 c x 0.000332 -0.000775 -0.003071 0.003075 y 0.000177 -0.000054 -0.000575 0.000581 z 0.000000 0.000000 0.000000 0.000000 12 c x 0.000332 0.000775 0.003071 0.003075 y 0.000177 0.000054 0.000575 0.000581 z 0.000000 0.000000 0.000000 0.000000 13 h x -0.006571 0.006385 0.035425 -0.035572 y -0.001818 -0.000003 0.005577 -0.005536 z 0.000000 0.000000 0.000000 0.000000 14 h x -0.006571 -0.006385 -0.035425 -0.035572 y -0.001818 0.000003 -0.005577 -0.005536 z 0.000000 0.000000 0.000000 0.000000 15 c x 0.000008 0.000271 -0.051183 0.051190 y 0.000954 0.000863 -0.043064 0.043061 z 0.000000 0.000000 0.000000 0.000000 16 c x 0.000008 -0.000271 0.051183 0.051190 y 0.000954 -0.000863 0.043064 0.043061 z 0.000000 0.000000 0.000000 0.000000 17 h x 0.005280 0.002187 0.464581 -0.464636 y 0.001279 0.000868 0.063696 -0.063702 z 0.000000 0.000000 0.000000 0.000000 18 h x 0.005280 -0.002187 -0.464581 -0.464636 y 0.001279 -0.000868 -0.063696 -0.063702 z 0.000000 0.000000 0.000000 0.000000 19 h x -0.003357 -0.003254 0.145922 -0.145917 y -0.009831 -0.010190 0.447446 -0.447392 z 0.000000 0.000000 0.000000 0.000000 20 h x -0.003357 0.003254 -0.145922 -0.145917 y -0.009831 0.010190 -0.447446 -0.447392 z 0.000000 0.000000 0.000000 0.000000 **************************** * scf dipole derivatives * * (debye/angstrom) * **************************** x y z c d/dx -0.72293332 -0.29944882 0.00000000 c d/dy 0.03240889 0.91802865 0.00000000 c d/dz 0.00000000 0.00000000 0.13255275 c d/dx -0.72293332 -0.29944882 0.00000000 c d/dy 0.03240889 0.91802865 0.00000000 c d/dz 0.00000000 0.00000000 0.13255275 c d/dx 0.14793412 0.32383402 0.00000000 c d/dy 0.37083318 -0.90123986 0.00000000 c d/dz 0.00000000 0.00000000 -0.43708588 c d/dx 0.14793412 0.32383402 0.00000000 c d/dy 0.37083318 -0.90123986 0.00000000 c d/dz 0.00000000 0.00000000 -0.43708588 c d/dx -0.22133440 -0.53585749 0.00000000 c d/dy -0.48053409 -0.54079201 0.00000000 c d/dz 0.00000000 0.00000000 -0.39883734 c d/dx -0.22133440 -0.53585749 0.00000000 c d/dy -0.48053409 -0.54079201 0.00000000 c d/dz 0.00000000 0.00000000 -0.39883734 h d/dx 0.28234343 -0.09404699 0.00000000 h d/dy -0.06185817 0.17760289 0.00000000 h d/dz 0.00000000 0.00000000 0.37364963 h d/dx 0.28234343 -0.09404699 0.00000000 h d/dy -0.06185817 0.17760289 0.00000000 h d/dz 0.00000000 0.00000000 0.37364963 h d/dx 0.29794275 0.04543644 0.00000000 h d/dy 0.04940533 0.16718261 0.00000000 h d/dz 0.00000000 0.00000000 0.37955374 h d/dx 0.29794275 0.04543644 0.00000000 h d/dy 0.04940533 0.16718261 0.00000000 h d/dz 0.00000000 0.00000000 0.37955374 c d/dx 0.01648285 1.63688232 0.00000000 c d/dy 0.10848816 0.91936360 0.00000000 c d/dz 0.00000000 0.00000000 -0.38022800 c d/dx 0.01648285 1.63688232 0.00000000 c d/dy 0.10848816 0.91936360 0.00000000 c d/dz 0.00000000 0.00000000 -0.38022800 h d/dx 0.09284650 -0.31573266 0.00000000 h d/dy 0.08840050 -0.14860351 0.00000000 h d/dz 0.00000000 0.00000000 0.38718716 h d/dx 0.09284650 -0.31573266 0.00000000 h d/dy 0.08840050 -0.14860351 0.00000000 h d/dz 0.00000000 0.00000000 0.38718716 c d/dx -0.18445893 -0.28906601 0.00000000 c d/dy 0.19373430 -1.24241467 0.00000000 c d/dz 0.00000000 0.00000000 -0.98052994 c d/dx -0.18445893 -0.28906601 0.00000000 c d/dy 0.19373430 -1.24241467 0.00000000 c d/dz 0.00000000 0.00000000 -0.98052994 h d/dx 0.15983510 -0.74960256 0.00000000 h d/dy -0.10169160 0.10033269 0.00000000 h d/dz 0.00000000 0.00000000 0.47302405 h d/dx 0.15983510 -0.74960256 0.00000000 h d/dy -0.10169160 0.10033269 0.00000000 h d/dz 0.00000000 0.00000000 0.47302405 h d/dx 0.13075196 0.27726372 0.00000000 h d/dy -0.19917961 0.54904701 0.00000000 h d/dz 0.00000000 0.00000000 0.45134061 h d/dx 0.13075196 0.27726372 0.00000000 h d/dy -0.19917961 0.54904701 0.00000000 h d/dz 0.00000000 0.00000000 0.45134061 ==================================================================================================== = normal mode transition dipole dipole strength intensity = = debyes debyes**2 km/mole = = x y z = ==================================================================================================== = -0.02 -0.18779E-03 -0.73148E-02 0.00000E+00 0.53541E-04 0.00000 = = -0.01 0.00000E+00 0.00000E+00 -0.34260E-08 0.11738E-16 0.00000 = = 0.01 0.00000E+00 0.00000E+00 -0.68390E-07 0.46771E-14 0.00000 = = 0.01 0.14660E-03 0.13762E-02 0.00000E+00 0.19155E-05 0.00000 = = 0.02 -0.29316E-02 -0.10751E-02 0.00000E+00 0.97501E-05 0.00000 = = 51.13 0.00000E+00 0.00000E+00 0.16416E-01 0.26948E-03 0.03454 = = 85.67 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 151.36 0.00000E+00 0.00000E+00 0.31242E-01 0.97608E-03 0.37033 = = 177.74 -0.93084E-02 0.22952E-01 0.00000E+00 0.61345E-03 0.27330 = = 262.78 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 298.98 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 405.57 0.00000E+00 -0.43936E-10 0.00000E+00 0.19303E-20 0.00000 = = 424.53 0.00000E+00 0.00000E+00 -0.95736E-02 0.91653E-04 0.09753 = = 467.80 0.00000E+00 0.00000E+00 -0.70351E-01 0.49493E-02 5.80350 = = 485.06 0.23245E-02 -0.39527E-01 0.00000E+00 0.15678E-02 1.90620 = = 576.61 0.00000E+00 -0.34195E-10 0.00000E+00 0.11693E-20 0.00000 = = 655.94 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 672.77 0.00000E+00 -0.87020E-10 0.00000E+00 0.75724E-20 0.00000 = = 706.16 0.00000E+00 0.00000E+00 -0.15940E-01 0.25408E-03 0.44975 = = 732.60 -0.21305E-02 0.48549E-01 0.00000E+00 0.23615E-02 4.33663 = = 809.91 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 861.00 0.00000E+00 -0.14310E-10 0.00000E+00 0.20478E-21 0.00000 = = 895.24 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 897.12 0.00000E+00 0.00000E+00 -0.10847E+00 0.11766E-01 26.45814 = = 980.52 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 981.10 0.00000E+00 0.00000E+00 -0.12117E+00 0.14683E-01 36.10860 = = 1019.95 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1038.53 0.00000E+00 0.00000E+00 0.25187E-02 0.63440E-05 0.01651 = = 1072.98 -0.10807E-02 0.15956E-01 0.00000E+00 0.25575E-03 0.68785 = = 1099.97 0.51762E-02 0.56566E-01 0.00000E+00 0.32265E-02 8.89615 = = 1106.60 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1106.95 0.00000E+00 0.00000E+00 -0.69090E-01 0.47734E-02 13.24476 = = 1108.80 0.00000E+00 0.50130E-10 0.00000E+00 0.25130E-20 0.00000 = = 1203.95 0.93035E-02 -0.20335E-01 0.00000E+00 0.50007E-03 1.50914 = = 1261.69 0.39282E-10 0.00000E+00 0.00000E+00 0.15431E-20 0.00000 = = 1282.69 -0.29801E-02 -0.44220E-02 0.00000E+00 0.28436E-04 0.09143 = = 1293.44 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1347.48 -0.65273E-02 -0.51246E-01 0.00000E+00 0.26688E-02 9.01418 = = 1398.28 0.00000E+00 0.12567E-10 0.00000E+00 0.15793E-21 0.00000 = = 1420.59 -0.81573E-02 0.48875E-01 0.00000E+00 0.24553E-02 8.74284 = = 1426.85 0.12551E-10 0.23467E-10 0.00000E+00 0.70823E-21 0.00000 = = 1513.51 -0.68185E-01 -0.15402E-01 0.00000E+00 0.48864E-02 18.53794 = = 1565.40 0.10809E-10 0.00000E+00 0.00000E+00 0.11683E-21 0.00000 = = 1576.01 -0.94687E-02 -0.82335E-02 0.00000E+00 0.15745E-03 0.62198 = = 1639.93 -0.21989E-02 0.60929E-01 0.00000E+00 0.37172E-02 15.28012 = = 1689.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1737.94 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 1812.94 0.13886E-10 0.00000E+00 0.00000E+00 0.19282E-21 0.00000 = = 1813.75 -0.18396E-01 0.24342E-03 0.00000E+00 0.33845E-03 1.53875 = = 3397.97 -0.23428E-01 0.10555E+00 0.00000E+00 0.11689E-01 99.56036 = = 3398.80 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3432.97 0.38976E-02 -0.17243E-01 0.00000E+00 0.31251E-03 2.68915 = = 3432.99 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3446.91 0.90172E-02 0.26446E-02 0.00000E+00 0.88304E-04 0.76295 = = 3450.41 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3466.33 0.24724E-01 -0.83165E-02 0.00000E+00 0.68043E-03 5.91210 = = 3469.31 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3549.16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000 = = 3549.17 -0.49842E-03 0.70222E-03 0.00000E+00 0.74154E-06 0.00660 = ==================================================================================================== ************************************************************ ************************************************************ * * * job option complete at 557.16 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 557.16 seconds *summary of dumpfile on ed3 at block 1 * *current length= 639 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 282 41 * 205 5 260 4 * 206 6 264 4 * 207 7 331 4 * 208 8 335 41 * 209 9 376 1 * 213 13 201 1 * 214 14 390 5 * 219 19 399 4 * 220 20 403 4 * 221 21 407 4 * 222 22 411 4 * 223 23 415 4 * 224 24 419 4 * 225 25 423 4 * 226 26 427 4 * 227 27 431 4 * 228 28 435 4 * 229 29 439 4 * 230 30 443 4 * 242 42 323 4 * 244 44 193 7 * 246 46 624 8 * 250 50 584 40 * 253 53 221 4 * 260 60 632 8 * 266 66 464 120 * 303 103 200 1 * 304 104 395 4 * 408 101 7 14 * 420 100 122 71 * 421 25 268 1 * 466 1004 447 17 * 467 167 269 13 * 470 1005 202 15 * 490 51 250 5 * 491 1 61 61 * 492 2 225 25 * 493 15 6 1 * 494 16 330 1 * 495 17 377 13 * 496 18 21 40 * 497 19 255 5 * 499 99 327 3 * 501 21 2 4 * 504 23 217 4 *summary of vector sections * *section type created: title: * 1 rhf 16:16:18 on Apr 11 divinylbenzene singlepoint file positions lfn block length =================== ed2 1022 1022 ed3 283 283 ed6 1202 1202 ed7 241 241 ed12 481 481 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.00 0.04 0.01 vector generation 0.01 0.00 0.01 0.00 2e-integral evaluation 0.23 0.04 0.26 0.04 scf 0.50 0.09 0.57 0.09 1e-integral derivatives 0.12 0.02 0.15 0.02 2e-integral derivatives 4.37 0.78 4.59 0.71 integral transformation 1.42 0.25 1.59 0.25 coupled hartree-fock eqtns. 270.01 48.46 310.08 48.03 1e-integral 2nd derivatives 0.12 0.02 0.14 0.02 2e-integral 2nd derivatives 52.40 9.40 57.02 8.83 ExCorr. energy 31.81 5.71 38.56 5.97 ExCorr. gradient 10.66 1.91 13.40 2.08 other 185.50 33.29 219.17 33.95 ****************************************************************************** Total 557.16 645.56 ****************************************************************************** Memory high water mark ====================== *** accurate heap memory high water mark not available *** allocation of ALL memory occurred at some point *** the high water mark below excludes such allocations heap memory high water mark = 1180234 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.out0000664000175000017500000022163412106006202021253 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/vmware/Tools/GAMESS-UK-7.0/myruns/myruns.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> MoOCl4 singlepoint with ECP >>>>> CHARGE -2 >>>>> GEOMETRY BOHR >>>>> 0.000325 -0.000325 0.051810 42.00 Mo >>>>> 0.000206 -0.000206 1.741504 8.00 O >>>>> 1.711727 -1.711727 -0.659846 17.00 Cl >>>>> -1.710992 -1.711738 -0.660079 17.00 Cl >>>>> -1.711004 1.711004 -0.660311 17.00 Cl >>>>> 1.711738 1.710992 -0.660079 17.00 Cl >>>>> END >>>>> BASIS >>>>> ECP Mo LANL2 >>>>> ECP Cl LANL2 >>>>> DZP O >>>>> END >>>>> RUNTYPE SCF >>>>> PSEUDO ECP >>>>> Mo LANL2 Mo >>>>> Cl LANL2 Cl >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : vmware-bavm GAMESS-UK Executable: /home/vmware/Tools/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name vmware date Feb 22 2007 time 13:17:20 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/vmware/Tools/GAMESS-UK-7.0/myruns/myruns.pun ****************************************************************************************** * * * moocl4 singlepoint with ecp * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 mo 0.000325 -0.000325 0.051810 optimise 2 o 0.000206 -0.000206 1.741504 optimise 3 cl 1.711727 -1.711727 -0.659846 optimise 4 cl -1.710992 -1.711738 -0.660079 optimise 5 cl -1.711004 1.711004 -0.660311 optimise 6 cl 1.711738 1.710992 -0.660079 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cs order of principal axis 0 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 0.0000000 point 3 : 0.0000000 0.0000000 0.0000000 directional parameter - -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * mo 42.0 -0.2956854 -0.0000054 0.0000000 8 * * s s s * * p p p * * d d * * * * * * o 8.0 -1.9853795 0.0000002 0.0000000 7 * * s s s * * s p p * * d * * * * * * cl 17.0 0.4162036 -2.4202248 0.0000000 4 * * s s p * * p * * * * * * cl 17.0 0.4162036 -0.0000048 2.4202356 4 * * s s p * * p * * * * * * cl 17.0 0.4162036 -0.0000048 -2.4202356 4 * * s s p * * p * * * * * * cl 17.0 0.4162026 2.4202478 0.0000000 4 * * s s p * * p * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= mo 1 s 1 2.361000 -1.238257 ( -0.912176 ) 1 s 2 1.309000 1.001061 ( 1.147745 ) 1 s 3 0.450000 0.238750 ( 0.609711 ) 2 s 4 2.361000 1.104885 ( 0.813926 ) 2 s 5 1.309000 -0.990824 ( -1.136008 ) 2 s 6 0.450000 -0.454686 ( -1.161159 ) 2 s 7 0.168100 0.188317 ( 1.006479 ) 3 s 8 0.042300 0.066476 ( 1.000000 ) 4 p 9 4.895000 -0.942628 ( -0.090826 ) 4 p 10 1.044000 1.059418 ( 0.704290 ) 4 p 11 0.387700 0.173260 ( 0.397318 ) 5 p 12 0.499500 -0.064761 ( -0.108194 ) 5 p 13 0.078000 0.060920 ( 1.036809 ) 6 p 14 0.024700 0.013958 ( 1.000000 ) 7 d 15 2.993000 0.590825 ( 0.052706 ) 7 d 16 1.063000 0.916541 ( 0.500391 ) 7 d 17 0.372100 0.169061 ( 0.579402 ) 8 d 18 0.117800 0.038986 ( 1.000000 ) o 9 s 19 7816.540000 1.203318 ( 0.002031 ) 9 s 20 1175.820000 2.209022 ( 0.015436 ) 9 s 21 273.188000 3.532983 ( 0.073771 ) 9 s 22 81.169600 4.772170 ( 0.247606 ) 9 s 23 27.183600 5.191252 ( 0.611832 ) 9 s 24 3.413600 0.431723 ( 0.241205 ) 10 s 25 9.532200 3.866384 ( 1.000000 ) 11 s 26 0.939800 0.680278 ( 1.000000 ) 12 s 27 0.284600 0.277707 ( 1.000000 ) 13 p 28 35.183200 2.391506 ( 0.019580 ) 13 p 29 7.904000 2.346019 ( 0.124189 ) 13 p 30 2.305100 1.598081 ( 0.394727 ) 13 p 31 0.717100 0.590122 ( 0.627375 ) 14 p 32 0.213700 0.207107 ( 1.000000 ) 15 d 33 0.850000 1.238490 ( 1.000000 ) cl 16 s 34 2.231000 -0.637578 ( -0.490059 ) 16 s 35 0.472000 0.509046 ( 1.254268 ) 17 s 36 0.163100 0.182916 ( 1.000000 ) 18 p 37 6.296000 -0.903614 ( -0.063564 ) 18 p 38 0.633300 0.816672 ( 1.014136 ) 19 p 39 0.181900 0.169329 ( 1.000000 ) cl 24 s 40 2.231000 -0.637578 ( -0.490059 ) 24 s 41 0.472000 0.509046 ( 1.254268 ) 25 s 42 0.163100 0.182916 ( 1.000000 ) 26 p 43 6.296000 -0.903614 ( -0.063564 ) 26 p 44 0.633300 0.816672 ( 1.014136 ) 27 p 45 0.181900 0.169329 ( 1.000000 ) cl 28 s 46 2.231000 -0.637578 ( -0.490059 ) 28 s 47 0.472000 0.509046 ( 1.254268 ) 29 s 48 0.163100 0.182916 ( 1.000000 ) 30 p 49 6.296000 -0.903614 ( -0.063564 ) 30 p 50 0.633300 0.816672 ( 1.014136 ) 31 p 51 0.181900 0.169329 ( 1.000000 ) ================================================================================================================= total number of shells 31 total number of basis functions 72 number of electrons 120 charge of molecule -2 state multiplicity 1 number of occupied orbitals (alpha) 60 number of occupied orbitals (beta ) 60 total number of atoms 6 ****************************************************** * EFFECTIVE CORE POTENTIALS * ****************************************************** *** ECP operator (internal library: lanl2 ) # 1 *** *** for atoms ... 1-mo with effective core charge 14.0 and lmax 3 term l+1 0 -0.04694920 537.96678070 1 -20.20800840 147.89829380 2 -106.21163020 45.73588980 2 -41.81073680 13.29114670 2 -4.20541030 4.70599610 term |s>>>>> TITLE >>>>> Divinylbenzene optimisiation >>>>> GEOMETRY ANGSTROM >>>>> -0.29126593 -1.36424454 0.00000000 6 C >>>>> -1.32704602 -0.42995272 0.00000000 6 C >>>>> -1.03575481 0.93441021 0.00000000 6 C >>>>> 0.29126593 1.36424454 0.00000000 6 C >>>>> 1.32704602 0.42995272 0.00000000 6 C >>>>> 1.03575481 -0.93441021 0.00000000 6 C >>>>> -2.37312674 -0.76885967 0.00000000 1 H >>>>> -1.85222338 1.67097105 0.00000000 1 H >>>>> 2.37312674 0.76885967 0.00000000 1 H >>>>> 1.85222338 -1.67097105 0.00000000 1 H >>>>> 0.61280896 2.87030233 0.00000000 6 C >>>>> 1.63138838 3.19801551 0.00000000 1 H >>>>> -0.61280896 -2.87030233 0.00000000 6 C >>>>> -1.63138838 -3.19801551 0.00000000 1 H >>>>> -0.38987895 3.78199526 0.00000000 6 C >>>>> -1.41038749 3.46033966 0.00000000 1 H >>>>> -0.16025589 4.82706619 0.00000000 1 H >>>>> 0.38987895 -3.78199526 0.00000000 6 C >>>>> 1.41038749 -3.46033966 0.00000000 1 H >>>>> 0.16025589 -4.82706619 0.00000000 1 H >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE OPTXYZ >>>>> SCFTYPE RHF >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Apr 12 2006 time 10:04:46 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_b.pun ****************************************************************************************** * * * divinylbenzene optimisiation * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c -0.550413 -2.578048 0.000000 optimise 2 c -2.507753 -0.812493 0.000000 optimise 3 c -1.957293 1.765779 0.000000 optimise 4 c 0.550413 2.578048 0.000000 optimise 5 c 2.507753 0.812493 0.000000 optimise 6 c 1.957293 -1.765779 0.000000 optimise 7 h -4.484559 -1.452934 0.000000 optimise 8 h -3.500195 3.157677 0.000000 optimise 9 h 4.484559 1.452934 0.000000 optimise 10 h 3.500195 -3.157677 0.000000 optimise 11 c 1.158041 5.424085 0.000000 optimise 12 h 3.082877 6.043373 0.000000 optimise 13 c -1.158041 -5.424085 0.000000 optimise 14 h -3.082877 -6.043373 0.000000 optimise 15 c -0.736764 7.146935 0.000000 optimise 16 h -2.665246 6.539094 0.000000 optimise 17 h -0.302840 9.121832 0.000000 optimise 18 c 0.736764 -7.146935 0.000000 optimise 19 h 2.665246 -6.539094 0.000000 optimise 20 h 0.302840 -9.121832 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 0.0000000 -2.6361501 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 2.6361501 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 -1.3181895 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 1.3181895 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 1.3181894 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 -1.3181894 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.0823536 -2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823536 2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 -4.0823537 2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823537 -2.3572607 0.0000000 1 * * 1s * * * * * * c 6.0 0.0000000 5.5463282 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 -5.5463282 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 1.7531081 6.5538615 0.0000000 1 * * 1s * * * * * * h 1.0 -1.7531081 -6.5538615 0.0000000 1 * * 1s * * * * * * c 6.0 -2.2127642 6.8355814 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2127642 -6.8355814 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -3.9718275 5.8384818 0.0000000 1 * * 1s * * * * * * h 1.0 3.9718275 -5.8384818 0.0000000 1 * * 1s * * * * * * h 1.0 -2.2007505 8.8575525 0.0000000 1 * * 1s * * * * * * h 1.0 2.2007505 -8.8575525 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE optxyz * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Level shifting * * Level shifter = 1.000 to cycle 5 then 0.300 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** ********************************************************** * optimisation options in effect * ********************************************************** * convergence threshold in optimization run 0.001 * ********************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in p-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6359758 1--6 2.6359758 1-12 2.9101780 2--4 2.6359758 2--5 2.6359758 2-11 2.9101780 3--5 2.6363789 (1.3948984) (1.3948984) (1.5400000) (1.3948984) (1.3948984) (1.5400000) (1.3951117) 3--7 2.0779621 4--6 2.6363789 4--8 2.0779621 5--9 2.0779621 6-10 2.0779621 11-13 2.0220068 11-15 2.5609567 (1.0996103) (1.3951117) (1.0996103) (1.0996103) (1.0996103) (1.0700000) (1.3552000) 12-14 2.0220068 12-16 2.5609567 15-17 2.0220068 15-19 2.0220068 16-18 2.0220068 16-20 2.0220068 (1.0700000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--3--5 119.999317 1--3--7 119.997812 1--6--4 119.999317 1--6-10 119.997812 1-12-14 119.886525 1-12-16 120.226949 2--4--6 119.999317 2--4--8 119.997812 2--5--3 119.999317 2--5--9 119.997812 2-11-13 119.886525 2-11-15 120.226949 3--1--6 120.001366 3--1-12 119.999317 3--5--9 120.002871 4--2--5 120.001366 4--2-11 119.999317 4--6-10 120.002871 5--2-11 119.999317 5--3--7 120.002872 6--1-12 119.999317 6--4--8 120.002872 11-15-17 120.226946 11-15-19 119.886527 12-16-18 120.226946 12-16-20 119.886527 13-11-15 119.886526 14-12-16 119.886526 17-15-19 119.886527 18-16-20 119.886527 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ********************* geometry optimization ********************* convergence threshold on gradient = 0.00100 maximum number of calculations = 200 restriction distance on coordinates = 0.20000 Updating hessian with BFGS ======================================================================================================== commence scf/gradient treatment at 0.02 seconds search 0 ******************* point 0 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0000000 -2.6361501 0.0000000 6.00 c 0.0000000 2.6361501 0.0000000 6.00 c -2.2828377 -1.3181895 0.0000000 6.00 c 2.2828377 1.3181895 0.0000000 6.00 c -2.2828377 1.3181894 0.0000000 6.00 c 2.2828377 -1.3181894 0.0000000 6.00 c -4.0823536 -2.3572607 0.0000000 1.00 h 4.0823536 2.3572607 0.0000000 1.00 h -4.0823537 2.3572607 0.0000000 1.00 h 4.0823537 -2.3572607 0.0000000 1.00 h 0.0000000 5.5463282 0.0000000 6.00 c 0.0000000 -5.5463282 0.0000000 6.00 c 1.7531081 6.5538615 0.0000000 1.00 h -1.7531081 -6.5538615 0.0000000 1.00 h -2.2127642 6.8355814 0.0000000 6.00 c 2.2127642 -6.8355814 0.0000000 6.00 c -3.9718275 5.8384818 0.0000000 1.00 h 3.9718275 -5.8384818 0.0000000 1.00 h -2.2007505 8.8575525 0.0000000 1.00 h 2.2007505 -8.8575525 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6359758 1--6 2.6359758 1-12 2.9101780 2--4 2.6359758 2--5 2.6359758 2-11 2.9101780 3--5 2.6363789 (1.3948984) (1.3948984) (1.5400000) (1.3948984) (1.3948984) (1.5400000) (1.3951117) 3--7 2.0779621 4--6 2.6363789 4--8 2.0779621 5--9 2.0779621 6-10 2.0779621 11-13 2.0220068 11-15 2.5609567 (1.0996103) (1.3951117) (1.0996103) (1.0996103) (1.0996103) (1.0700000) (1.3552000) 12-14 2.0220068 12-16 2.5609567 15-17 2.0220068 15-19 2.0220068 16-18 2.0220068 16-20 2.0220068 (1.0700000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--3--5 119.999317 1--3--7 119.997812 1--6--4 119.999317 1--6-10 119.997812 1-12-14 119.886525 1-12-16 120.226949 2--4--6 119.999317 2--4--8 119.997812 2--5--3 119.999317 2--5--9 119.997812 2-11-13 119.886525 2-11-15 120.226949 3--1--6 120.001366 3--1-12 119.999317 3--5--9 120.002871 4--2--5 120.001366 4--2-11 119.999317 4--6-10 120.002871 5--2-11 119.999317 5--3--7 120.002872 6--1-12 119.999317 6--4--8 120.002872 11-15-17 120.226946 11-15-19 119.886527 12-16-18 120.226946 12-16-20 119.886527 13-11-15 119.886526 14-12-16 119.886526 17-15-19 119.886527 18-16-20 119.886527 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are in a supermatrix form generate -p- supermatrix only number of integrals per block = 340 commence 2-electron integral evaluation at 0.03 seconds end of 2-electron integral evaluation at 0.30 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 450.571815164183 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -379.69385666 -830.26567183 -830.26567183 0.04362378 1.000 1.000 0.000000000 2 2 -379.73863575 -830.31045091 -0.04477909 0.01687621 1.000 1.000 0.000000000 3 3 -379.75106564 -830.32288081 -0.01242989 0.01250894 1.000 0.000 0.000000000 4 0 -379.75648145 -830.32829662 -0.00541581 0.00820330 0.000 0.000 0.000092824 5 1 -379.75924764 -830.33106281 -0.00276619 0.00257677 0.000 0.000 0.000007957 6 2 -379.75944373 -830.33125889 -0.00019609 0.00077954 0.000 0.000 0.000000479 7 3 -379.75946304 -830.33127821 -0.00001931 0.00024424 0.000 0.000 0.000000054 8 4 -379.75946516 -830.33128032 -0.00000211 0.00007841 0.000 0.000 0.000000006 9 5 -379.75946543 -830.33128060 -0.00000028 0.00001080 0.000 0.000 0.000000000 10 6 -379.75946544 -830.33128060 0.00000000 0.00000206 0.000 0.000 0.000000000 11 7 -379.75946544 -830.33128060 0.00000000 0.00000027 0.000 0.000 0.000000000 12 8 -379.75946544 -830.33128060 0.00000000 0.00000009 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 12 cycles at 0.42 seconds -------------- electronic energy -830.3312806016 nuclear energy 450.5718151642 total energy -379.7594654374 convergence on density 0.0000000847 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0436238 ( 17 50) (*) 0.0436238 ( 17 50) 2 0.0168762 ( 15 54) (*) 0.0168762 ( 15 54) 3 0.0125089 ( 19 48) (*) 0.0125089 ( 19 48) 4 0.0131894 ( 19 48) 0.0082033 ( 35 38) (*) 5 0.0023477 ( 15 54) 0.0025768 ( 15 54) (*) 6 0.0006894 ( 15 54) 0.0007795 ( 15 54) (*) 7 0.0002125 ( 15 54) 0.0002442 ( 15 54) (*) 8 0.0000978 ( 33 36) 0.0000784 ( 33 36) (*) 9 0.0000147 ( 32 38) 0.0000108 ( 32 38) (*) 10 0.0000031 ( 32 38) 0.0000021 ( 32 38) (*) 11 0.0000004 ( 28 39) 0.0000003 ( 32 40) (*) 12 0.0000001 ( 32 40) 0.0000001 ( 32 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -11.03927137 -300.3968 2.0000 2 1 -11.03919016 -300.3946 2.0000 3 3 -11.02892067 -300.1151 2.0000 4 1 -11.02884746 -300.1131 2.0000 5 3 -11.02882070 -300.1124 2.0000 6 1 -11.02879658 -300.1118 2.0000 7 3 -11.02804139 -300.0912 2.0000 8 1 -11.02798306 -300.0896 2.0000 9 3 -11.01228697 -299.6625 2.0000 10 1 -11.01228680 -299.6625 2.0000 11 1 -1.10085146 -29.9560 2.0000 12 3 -1.02052361 -27.7701 2.0000 13 1 -0.97557316 -26.5470 2.0000 14 3 -0.95600691 -26.0145 2.0000 15 3 -0.91196365 -24.8160 2.0000 16 1 -0.79772884 -21.7075 2.0000 17 1 -0.76577156 -20.8379 2.0000 18 3 -0.73509575 -20.0032 2.0000 19 1 -0.70181042 -19.0974 2.0000 20 1 -0.64230344 -17.4781 2.0000 21 3 -0.60932628 -16.5808 2.0000 22 3 -0.57548401 -15.6599 2.0000 23 3 -0.55878557 -15.2055 2.0000 24 1 -0.54983757 -14.9620 2.0000 25 3 -0.52639911 -14.3242 2.0000 26 1 -0.50411346 -13.7178 2.0000 27 3 -0.49797146 -13.5506 2.0000 28 2 -0.47116923 -12.8213 2.0000 29 3 -0.45177567 -12.2936 2.0000 30 1 -0.42453465 -11.5523 2.0000 31 1 -0.41137178 -11.1941 2.0000 32 4 -0.37188352 -10.1196 2.0000 33 2 -0.31225258 -8.4969 2.0000 34 4 -0.28155962 -7.6617 2.0000 35 4 -0.22980328 -6.2533 2.0000 36 2 0.21292615 5.7941 0.0000 37 2 0.26836529 7.3027 0.0000 38 4 0.30732996 8.3630 0.0000 39 2 0.38863947 10.5755 0.0000 40 4 0.52997308 14.4214 0.0000 41 1 0.55598088 15.1292 0.0000 42 3 0.58684373 15.9690 0.0000 43 3 0.60832839 16.5536 0.0000 44 1 0.64678263 17.6000 0.0000 45 1 0.66194763 18.0127 0.0000 46 3 0.66213826 18.0179 0.0000 47 3 0.68626516 18.6744 0.0000 48 1 0.70828882 19.2737 0.0000 49 3 0.75006774 20.4106 0.0000 50 1 0.76975754 20.9464 0.0000 51 1 0.82472975 22.4423 0.0000 52 3 0.85158181 23.1729 0.0000 53 1 0.87178379 23.7227 0.0000 54 3 0.90236085 24.5547 0.0000 55 3 0.93982176 25.5741 0.0000 56 1 0.95908364 26.0982 0.0000 57 1 0.98365791 26.7670 0.0000 58 3 1.02387523 27.8613 0.0000 59 1 1.12782690 30.6900 0.0000 60 3 1.15014232 31.2973 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -11.03927137 -300.3968 1 2.000000 1 bu 2 2 - 2 1 ag -11.03919016 -300.3946 1 2.000000 1 ag 3 3 - 3 2 bu -11.02892067 -300.1151 1 2.000000 2 bu 4 4 - 4 2 ag -11.02884746 -300.1131 1 2.000000 2 ag 5 5 - 5 3 bu -11.02882070 -300.1124 1 2.000000 3 bu 6 6 - 6 3 ag -11.02879658 -300.1118 1 2.000000 3 ag 7 7 - 7 4 bu -11.02804139 -300.0912 1 2.000000 4 bu 8 8 - 8 4 ag -11.02798306 -300.0896 1 2.000000 4 ag 9 9 - 10 1 e? -11.01228697 -299.6625 2 4.000000 5 ag 5 bu 10 11 - 11 6 ag -1.10085146 -29.9560 1 2.000000 6 ag 11 12 - 12 6 bu -1.02052361 -27.7701 1 2.000000 6 bu 12 13 - 13 7 ag -0.97557316 -26.5470 1 2.000000 7 ag 13 14 - 14 7 bu -0.95600691 -26.0145 1 2.000000 7 bu 14 15 - 15 8 bu -0.91196365 -24.8160 1 2.000000 8 bu 15 16 - 16 8 ag -0.79772884 -21.7075 1 2.000000 8 ag 16 17 - 17 9 ag -0.76577156 -20.8379 1 2.000000 9 ag 17 18 - 18 9 bu -0.73509575 -20.0032 1 2.000000 9 bu 18 19 - 19 10 ag -0.70181042 -19.0974 1 2.000000 10 ag 19 20 - 20 11 ag -0.64230344 -17.4781 1 2.000000 11 ag 20 21 - 21 10 bu -0.60932628 -16.5808 1 2.000000 10 bu 21 22 - 22 11 bu -0.57548401 -15.6599 1 2.000000 11 bu 22 23 - 23 12 bu -0.55878557 -15.2055 1 2.000000 12 bu 23 24 - 24 12 ag -0.54983757 -14.9620 1 2.000000 12 ag 24 25 - 25 13 bu -0.52639911 -14.3242 1 2.000000 13 bu 25 26 - 26 13 ag -0.50411346 -13.7178 1 2.000000 13 ag 26 27 - 27 14 bu -0.49797146 -13.5506 1 2.000000 14 bu 27 28 - 28 1 au -0.47116923 -12.8213 1 2.000000 1 au 28 29 - 29 15 bu -0.45177567 -12.2936 1 2.000000 15 bu 29 30 - 30 14 ag -0.42453465 -11.5523 1 2.000000 14 ag 30 31 - 31 15 ag -0.41137178 -11.1941 1 2.000000 15 ag 31 32 - 32 1 bg -0.37188352 -10.1196 1 2.000000 1 bg 32 33 - 33 2 au -0.31225258 -8.4969 1 2.000000 2 au 33 34 - 34 2 bg -0.28155962 -7.6617 1 2.000000 2 bg 34 35 - 35 3 bg -0.22980328 -6.2533 1 2.000000 3 bg 35 36 - 36 3 au 0.21292615 5.7941 1 0.000000 3 au 36 37 - 37 4 au 0.26836529 7.3027 1 0.000000 4 au 37 38 - 38 4 bg 0.30732996 8.3630 1 0.000000 4 bg 38 39 - 39 5 au 0.38863947 10.5755 1 0.000000 5 au 39 40 - 40 5 bg 0.52997308 14.4214 1 0.000000 5 bg 40 41 - 41 16 ag 0.55598088 15.1292 1 0.000000 16 ag 41 42 - 42 16 bu 0.58684373 15.9690 1 0.000000 16 bu 42 43 - 43 17 bu 0.60832839 16.5536 1 0.000000 17 bu 43 44 - 44 17 ag 0.64678263 17.6000 1 0.000000 17 ag 44 45 - 45 18 ag 0.66194763 18.0127 1 0.000000 18 ag 45 46 - 46 18 bu 0.66213826 18.0179 1 0.000000 18 bu 46 47 - 47 19 bu 0.68626516 18.6744 1 0.000000 19 bu 47 48 - 48 19 ag 0.70828882 19.2737 1 0.000000 19 ag 48 49 - 49 20 bu 0.75006774 20.4106 1 0.000000 20 bu 49 50 - 50 20 ag 0.76975754 20.9464 1 0.000000 20 ag 50 51 - 51 21 ag 0.82472975 22.4423 1 0.000000 21 ag 51 52 - 52 21 bu 0.85158181 23.1729 1 0.000000 21 bu 52 53 - 53 22 ag 0.87178379 23.7227 1 0.000000 22 ag 53 54 - 54 22 bu 0.90236085 24.5547 1 0.000000 22 bu 54 55 - 55 23 bu 0.93982176 25.5741 1 0.000000 23 bu 55 56 - 56 23 ag 0.95908364 26.0982 1 0.000000 23 ag 56 57 - 57 24 ag 0.98365791 26.7670 1 0.000000 24 ag 57 58 - 58 24 bu 1.02387523 27.8613 1 0.000000 24 bu 58 59 - 59 25 ag 1.12782690 30.6900 1 0.000000 25 ag 59 60 - 60 25 bu 1.15014232 31.2973 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -11.0393 -11.0392 -11.0289 -11.0288 -11.0288 -11.0288 -11.0280 -11.0280 -11.0123 -11.0123 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.7013 -0.7015 0.0093 -0.0137 -0.0106 -0.0031 0.0114 -0.0052 0.0005 -0.0005 2 1 c s 0.0254 -0.0253 0.0041 -0.0019 0.0038 0.0064 0.0067 -0.0045 0.0002 -0.0002 3 1 c x 0.0000 0.0000 -0.0031 0.0017 -0.0003 -0.0017 0.0021 -0.0031 -0.0001 0.0001 4 1 c y 0.0011 -0.0008 0.0016 -0.0034 -0.0028 -0.0008 0.0019 -0.0014 -0.0001 0.0001 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.7013 -0.7015 -0.0093 -0.0137 0.0106 -0.0031 -0.0114 -0.0052 -0.0005 -0.0005 7 2 c s -0.0254 -0.0253 -0.0041 -0.0019 -0.0038 0.0064 -0.0067 -0.0045 -0.0002 -0.0002 8 2 c x 0.0000 0.0000 -0.0031 -0.0017 -0.0003 0.0017 0.0021 0.0031 -0.0001 -0.0001 9 2 c y 0.0011 0.0008 0.0016 0.0034 -0.0028 0.0008 0.0019 0.0014 -0.0001 -0.0001 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0110 -0.0075 -0.6848 0.4997 -0.0621 -0.4835 -0.1389 -0.0930 0.0002 -0.0003 12 3 c s -0.0048 0.0047 -0.0241 0.0177 -0.0022 -0.0173 -0.0103 -0.0082 0.0000 0.0001 13 3 c x -0.0028 0.0028 -0.0009 0.0006 -0.0001 -0.0004 -0.0003 -0.0002 0.0000 0.0000 14 3 c y 0.0015 -0.0015 0.0001 -0.0001 0.0001 0.0000 -0.0031 -0.0033 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0110 -0.0075 0.6848 0.4997 0.0621 -0.4835 0.1389 -0.0930 -0.0002 -0.0003 17 4 c s 0.0048 0.0047 0.0241 0.0177 0.0022 -0.0173 0.0103 -0.0082 0.0000 0.0001 18 4 c x -0.0028 -0.0028 -0.0009 -0.0006 -0.0001 0.0004 -0.0003 0.0002 0.0000 0.0000 19 4 c y 0.0015 0.0015 0.0001 0.0001 0.0001 0.0000 -0.0031 0.0033 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0103 -0.0070 -0.1378 0.0788 -0.0261 -0.0530 0.6873 0.6951 -0.0013 -0.0013 22 5 c s 0.0048 0.0047 0.0001 -0.0006 -0.0004 0.0014 0.0264 0.0261 0.0000 0.0000 23 5 c x 0.0028 0.0028 -0.0001 0.0001 0.0000 0.0000 0.0010 0.0007 0.0000 0.0000 24 5 c y 0.0015 0.0015 -0.0029 0.0023 -0.0003 -0.0022 -0.0011 -0.0008 0.0001 0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s 0.0103 -0.0070 0.1378 0.0788 0.0261 -0.0530 -0.6873 0.6951 0.0013 -0.0013 27 6 c s -0.0048 0.0047 -0.0001 -0.0006 0.0004 0.0014 -0.0264 0.0261 0.0000 0.0000 28 6 c x 0.0028 -0.0028 -0.0001 -0.0001 0.0000 0.0000 0.0010 -0.0007 0.0000 0.0000 29 6 c y 0.0015 -0.0015 -0.0029 -0.0023 -0.0003 0.0022 -0.0011 0.0008 0.0001 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s 0.0000 0.0001 0.0045 -0.0033 0.0005 0.0033 0.0010 0.0006 0.0000 0.0000 32 8 h s 0.0000 0.0001 -0.0045 -0.0033 -0.0005 0.0033 -0.0010 0.0006 0.0000 0.0000 33 9 h s -0.0001 0.0001 0.0008 -0.0005 0.0001 0.0004 -0.0046 -0.0047 -0.0002 -0.0002 34 10 h s 0.0001 0.0001 -0.0008 -0.0005 -0.0001 0.0004 0.0046 -0.0047 0.0002 -0.0002 35 11 c s 0.0105 0.0109 -0.0659 -0.4859 0.6982 -0.5056 0.0135 0.0167 0.0136 0.0136 36 11 c s 0.0042 0.0043 -0.0021 -0.0171 0.0248 -0.0180 0.0008 0.0007 0.0058 0.0058 37 11 c x 0.0000 0.0000 0.0000 0.0005 -0.0007 0.0006 0.0000 0.0000 -0.0028 -0.0028 38 11 c y -0.0028 -0.0029 -0.0001 -0.0005 0.0007 -0.0005 -0.0001 0.0000 0.0016 0.0016 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s -0.0105 0.0109 0.0659 -0.4859 -0.6982 -0.5056 -0.0135 0.0167 -0.0136 0.0136 41 12 c s -0.0042 0.0043 0.0021 -0.0171 -0.0248 -0.0180 -0.0008 0.0007 -0.0058 0.0058 42 12 c x 0.0000 0.0000 0.0000 -0.0005 -0.0007 -0.0006 0.0000 0.0000 -0.0028 0.0028 43 12 c y -0.0028 0.0029 -0.0001 0.0005 0.0007 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0.0000 0.0000 0.0000 41 12 c s -0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.3041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3726 -0.4230 0.0003 0.2365 0.2702 -0.0015 -0.5372 -0.5203 0.2445 45 13 h s 0.1255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.3040 -0.4339 0.0045 -0.3585 -0.4188 -0.0114 -0.5381 0.3965 0.1334 52 16 c s -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.3040 -0.4339 -0.0045 0.3585 -0.4188 -0.0114 0.5381 0.3965 -0.1334 57 17 h s 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 0.42 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 0.42 seconds gradient prefactor threshold 0.100000E-08 Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0060264 -0.0060264 0.0085005 -0.0085005 0.0088523 -0.0088523 -0.0133697 0.0133697 e/y 0.0380486 -0.0380486 -0.0096031 0.0096031 0.0117303 -0.0117303 -0.0072299 0.0072299 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0148537 0.0148537 0.0799971 -0.0799971 -0.0142081 0.0142081 -0.0725975 0.0725975 e/y 0.0134330 -0.0134330 0.0077092 -0.0077092 -0.0009986 0.0009986 0.0320330 -0.0320330 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0095941 -0.0095941 0.0060251 -0.0060251 e/y -0.0063211 0.0063211 -0.0102208 0.0102208 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 1.10 seconds nserch update npts func gnorm alpha icode 0 0 0 -379.75946544 0.17735646 0.00000 2 previous energy 0.00000000 convergence -379.75946544 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0000000 -2.6361501 0.0000000 0.0060264 0.0380486 0.0000000 2 c 6.0 0.0000000 2.6361501 0.0000000 -0.0060264 -0.0380486 0.0000000 3 c 6.0 -2.2828377 -1.3181895 0.0000000 0.0085005 -0.0096031 0.0000000 4 c 6.0 2.2828377 1.3181895 0.0000000 -0.0085005 0.0096031 0.0000000 5 c 6.0 -2.2828377 1.3181894 0.0000000 0.0088523 0.0117303 0.0000000 6 c 6.0 2.2828377 -1.3181894 0.0000000 -0.0088523 -0.0117303 0.0000000 7 h 1.0 -4.0823536 -2.3572607 0.0000000 -0.0133697 -0.0072299 0.0000000 8 h 1.0 4.0823536 2.3572607 0.0000000 0.0133697 0.0072299 0.0000000 9 h 1.0 -4.0823537 2.3572607 0.0000000 -0.0148537 0.0134330 0.0000000 10 h 1.0 4.0823537 -2.3572607 0.0000000 0.0148537 -0.0134330 0.0000000 11 c 6.0 0.0000000 5.5463282 0.0000000 0.0799971 0.0077092 0.0000000 12 c 6.0 0.0000000 -5.5463282 0.0000000 -0.0799971 -0.0077092 0.0000000 13 h 1.0 1.7531081 6.5538615 0.0000000 -0.0142081 -0.0009986 0.0000000 14 h 1.0 -1.7531081 -6.5538615 0.0000000 0.0142081 0.0009986 0.0000000 15 c 6.0 -2.2127642 6.8355814 0.0000000 -0.0725975 0.0320330 0.0000000 16 c 6.0 2.2127642 -6.8355814 0.0000000 0.0725975 -0.0320330 0.0000000 17 h 1.0 -3.9718275 5.8384818 0.0000000 0.0095941 -0.0063211 0.0000000 18 h 1.0 3.9718275 -5.8384818 0.0000000 -0.0095941 0.0063211 0.0000000 19 h 1.0 -2.2007505 8.8575525 0.0000000 0.0060251 -0.0102208 0.0000000 20 h 1.0 2.2007505 -8.8575525 0.0000000 -0.0060251 0.0102208 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0799971 ( tolg = 0.0010000 ) previous largest component 0.0000000 ======================================================================================================== commence scf/gradient treatment at 1.10 seconds search 1 ******************* point 1 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0060264 -2.6741988 0.0000000 6.00 c 0.0060264 2.6741988 0.0000000 6.00 c -2.2913382 -1.3085864 0.0000000 6.00 c 2.2913382 1.3085864 0.0000000 6.00 c -2.2916900 1.3064591 0.0000000 6.00 c 2.2916900 -1.3064591 0.0000000 6.00 c -4.0689840 -2.3500308 0.0000000 1.00 h 4.0689840 2.3500308 0.0000000 1.00 h -4.0675000 2.3438277 0.0000000 1.00 h 4.0675000 -2.3438277 0.0000000 1.00 h -0.0799971 5.5386190 0.0000000 6.00 c 0.0799971 -5.5386190 0.0000000 6.00 c 1.7673162 6.5548601 0.0000000 1.00 h -1.7673162 -6.5548601 0.0000000 1.00 h -2.1401667 6.8035484 0.0000000 6.00 c 2.1401667 -6.8035484 0.0000000 6.00 c -3.9814216 5.8448029 0.0000000 1.00 h 3.9814216 -5.8448029 0.0000000 1.00 h -2.2067756 8.8677732 0.0000000 1.00 h 2.2067756 -8.8677732 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 1.49 seconds -------------- electronic energy -831.9268935027 nuclear energy 452.1633268402 total energy -379.7635666625 convergence on density 0.0000000468 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0100143 0.0100143 -0.0089028 0.0089028 -0.0170572 0.0170572 -0.0049305 0.0049305 e/y -0.0066310 0.0066310 0.0128553 -0.0128553 -0.0060487 0.0060487 -0.0043572 0.0043572 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0054204 0.0054204 -0.0740703 0.0740703 0.0210535 -0.0210535 0.0662668 -0.0662668 e/y 0.0093342 -0.0093342 0.0291944 -0.0291944 0.0168440 -0.0168440 -0.0357750 0.0357750 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0132996 0.0132996 -0.0013337 0.0013337 e/y -0.0150437 0.0150437 0.0108889 -0.0108889 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 1 1 1 -379.76356666 0.16814573 1.00000 1 previous energy -379.75946544 convergence -0.00410123 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0060264 -2.6741988 0.0000000 -0.0100143 -0.0066310 0.0000000 2 c 6.0 0.0060264 2.6741988 0.0000000 0.0100143 0.0066310 0.0000000 3 c 6.0 -2.2913382 -1.3085864 0.0000000 -0.0089028 0.0128553 0.0000000 4 c 6.0 2.2913382 1.3085864 0.0000000 0.0089028 -0.0128553 0.0000000 5 c 6.0 -2.2916900 1.3064591 0.0000000 -0.0170572 -0.0060487 0.0000000 6 c 6.0 2.2916900 -1.3064591 0.0000000 0.0170572 0.0060487 0.0000000 7 h 1.0 -4.0689840 -2.3500308 0.0000000 -0.0049305 -0.0043572 0.0000000 8 h 1.0 4.0689840 2.3500308 0.0000000 0.0049305 0.0043572 0.0000000 9 h 1.0 -4.0675000 2.3438277 0.0000000 -0.0054204 0.0093342 0.0000000 10 h 1.0 4.0675000 -2.3438277 0.0000000 0.0054204 -0.0093342 0.0000000 11 c 6.0 -0.0799971 5.5386190 0.0000000 -0.0740703 0.0291944 0.0000000 12 c 6.0 0.0799971 -5.5386190 0.0000000 0.0740703 -0.0291944 0.0000000 13 h 1.0 1.7673162 6.5548601 0.0000000 0.0210535 0.0168440 0.0000000 14 h 1.0 -1.7673162 -6.5548601 0.0000000 -0.0210535 -0.0168440 0.0000000 15 c 6.0 -2.1401667 6.8035484 0.0000000 0.0662668 -0.0357750 0.0000000 16 c 6.0 2.1401667 -6.8035484 0.0000000 -0.0662668 0.0357750 0.0000000 17 h 1.0 -3.9814216 5.8448029 0.0000000 -0.0132996 -0.0150437 0.0000000 18 h 1.0 3.9814216 -5.8448029 0.0000000 0.0132996 0.0150437 0.0000000 19 h 1.0 -2.2067756 8.8677732 0.0000000 -0.0013337 0.0108889 0.0000000 20 h 1.0 2.2067756 -8.8677732 0.0000000 0.0013337 -0.0108889 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0740703 ( tolg = 0.0010000 ) previous largest component 0.0799971 ======================================================================================================== commence scf/gradient treatment at 2.17 seconds search 2 ******************* point 2 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0009450 -2.6735887 0.0000000 6.00 c 0.0009450 2.6735887 0.0000000 6.00 c -2.2870750 -1.3149583 0.0000000 6.00 c 2.2870750 1.3149583 0.0000000 6.00 c -2.2829207 1.3088739 0.0000000 6.00 c 2.2829207 -1.3088739 0.0000000 6.00 c -4.0651609 -2.3470231 0.0000000 1.00 h 4.0651609 2.3470231 0.0000000 1.00 h -4.0632844 2.3375506 0.0000000 1.00 h 4.0632844 -2.3375506 0.0000000 1.00 h -0.0452781 5.5217610 0.0000000 6.00 c 0.0452781 -5.5217610 0.0000000 6.00 c 1.7567578 6.5455742 0.0000000 1.00 h -1.7567578 -6.5455742 0.0000000 1.00 h -2.1711448 6.8208514 0.0000000 6.00 c 2.1711448 -6.8208514 0.0000000 6.00 c -3.9748019 5.8536797 0.0000000 1.00 h 3.9748019 -5.8536797 0.0000000 1.00 h -2.2065213 8.8625447 0.0000000 1.00 h 2.2065213 -8.8625447 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 2.56 seconds -------------- electronic energy -831.5573781809 nuclear energy 451.7870544386 total energy -379.7703237424 convergence on density 0.0000001035 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0001232 0.0001232 -0.0098777 0.0098777 -0.0087679 0.0087679 -0.0035627 0.0035627 e/y -0.0049266 0.0049266 0.0026111 -0.0026111 0.0021644 -0.0021644 -0.0030644 0.0030644 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0054098 0.0054098 0.0029771 -0.0029771 0.0067930 -0.0067930 -0.0062197 0.0062197 e/y 0.0087059 -0.0087059 -0.0037916 0.0037916 0.0110477 -0.0110477 0.0044862 -0.0044862 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0010253 0.0010253 0.0006211 -0.0006211 e/y -0.0099416 0.0099416 -0.0000049 0.0000049 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 2 2 2 -379.77032374 0.03709163 1.00000 1 previous energy -379.76356666 convergence -0.00675708 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0009450 -2.6735887 0.0000000 -0.0001232 -0.0049266 0.0000000 2 c 6.0 0.0009450 2.6735887 0.0000000 0.0001232 0.0049266 0.0000000 3 c 6.0 -2.2870750 -1.3149583 0.0000000 -0.0098777 0.0026111 0.0000000 4 c 6.0 2.2870750 1.3149583 0.0000000 0.0098777 -0.0026111 0.0000000 5 c 6.0 -2.2829207 1.3088739 0.0000000 -0.0087679 0.0021644 0.0000000 6 c 6.0 2.2829207 -1.3088739 0.0000000 0.0087679 -0.0021644 0.0000000 7 h 1.0 -4.0651609 -2.3470231 0.0000000 -0.0035627 -0.0030644 0.0000000 8 h 1.0 4.0651609 2.3470231 0.0000000 0.0035627 0.0030644 0.0000000 9 h 1.0 -4.0632844 2.3375506 0.0000000 -0.0054098 0.0087059 0.0000000 10 h 1.0 4.0632844 -2.3375506 0.0000000 0.0054098 -0.0087059 0.0000000 11 c 6.0 -0.0452781 5.5217610 0.0000000 0.0029771 -0.0037916 0.0000000 12 c 6.0 0.0452781 -5.5217610 0.0000000 -0.0029771 0.0037916 0.0000000 13 h 1.0 1.7567578 6.5455742 0.0000000 0.0067930 0.0110477 0.0000000 14 h 1.0 -1.7567578 -6.5455742 0.0000000 -0.0067930 -0.0110477 0.0000000 15 c 6.0 -2.1711448 6.8208514 0.0000000 -0.0062197 0.0044862 0.0000000 16 c 6.0 2.1711448 -6.8208514 0.0000000 0.0062197 -0.0044862 0.0000000 17 h 1.0 -3.9748019 5.8536797 0.0000000 -0.0010253 -0.0099416 0.0000000 18 h 1.0 3.9748019 -5.8536797 0.0000000 0.0010253 0.0099416 0.0000000 19 h 1.0 -2.2065213 8.8625447 0.0000000 0.0006211 -0.0000049 0.0000000 20 h 1.0 2.2065213 -8.8625447 0.0000000 -0.0006211 0.0000049 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0110477 ( tolg = 0.0010000 ) previous largest component 0.0740703 ======================================================================================================== commence scf/gradient treatment at 3.24 seconds search 3 ******************* point 3 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0001892 -2.6692802 0.0000000 6.00 c 0.0001892 2.6692802 0.0000000 6.00 c -2.2766400 -1.3183459 0.0000000 6.00 c 2.2766400 1.3183459 0.0000000 6.00 c -2.2729472 1.3068123 0.0000000 6.00 c 2.2729472 -1.3068123 0.0000000 6.00 c -4.0607327 -2.3433406 0.0000000 1.00 h 4.0607327 2.3433406 0.0000000 1.00 h -4.0569037 2.3275652 0.0000000 1.00 h 4.0569037 -2.3275652 0.0000000 1.00 h -0.0447415 5.5229442 0.0000000 6.00 c 0.0447415 -5.5229442 0.0000000 6.00 c 1.7486204 6.5330662 0.0000000 1.00 h -1.7486204 -6.5330662 0.0000000 1.00 h -2.1680013 6.8182429 0.0000000 6.00 c 2.1680013 -6.8182429 0.0000000 6.00 c -3.9729788 5.8651557 0.0000000 1.00 h 3.9729788 -5.8651557 0.0000000 1.00 h -2.2072306 8.8619798 0.0000000 1.00 h 2.2072306 -8.8619798 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 3.62 seconds -------------- electronic energy -832.1419725203 nuclear energy 452.3705279910 total energy -379.7714445293 convergence on density 0.0000000506 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0008152 0.0008152 -0.0029776 0.0029776 -0.0033682 0.0033682 -0.0045432 0.0045432 e/y 0.0028000 -0.0028000 -0.0011278 0.0011278 0.0050947 -0.0050947 -0.0030766 0.0030766 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0052353 0.0052353 0.0064375 -0.0064375 0.0013054 -0.0013054 -0.0053511 0.0053511 e/y 0.0080195 -0.0080195 0.0033122 -0.0033122 0.0074471 -0.0074471 -0.0005834 0.0005834 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0008804 -0.0008804 0.0000016 -0.0000016 e/y -0.0075089 0.0075089 0.0008980 -0.0008980 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 3 3 3 -379.77144453 0.02736005 1.00000 1 previous energy -379.77032374 convergence -0.00112079 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0001892 -2.6692802 0.0000000 -0.0008152 0.0028000 0.0000000 2 c 6.0 0.0001892 2.6692802 0.0000000 0.0008152 -0.0028000 0.0000000 3 c 6.0 -2.2766400 -1.3183459 0.0000000 -0.0029776 -0.0011278 0.0000000 4 c 6.0 2.2766400 1.3183459 0.0000000 0.0029776 0.0011278 0.0000000 5 c 6.0 -2.2729472 1.3068123 0.0000000 -0.0033682 0.0050947 0.0000000 6 c 6.0 2.2729472 -1.3068123 0.0000000 0.0033682 -0.0050947 0.0000000 7 h 1.0 -4.0607327 -2.3433406 0.0000000 -0.0045432 -0.0030766 0.0000000 8 h 1.0 4.0607327 2.3433406 0.0000000 0.0045432 0.0030766 0.0000000 9 h 1.0 -4.0569037 2.3275652 0.0000000 -0.0052353 0.0080195 0.0000000 10 h 1.0 4.0569037 -2.3275652 0.0000000 0.0052353 -0.0080195 0.0000000 11 c 6.0 -0.0447415 5.5229442 0.0000000 0.0064375 0.0033122 0.0000000 12 c 6.0 0.0447415 -5.5229442 0.0000000 -0.0064375 -0.0033122 0.0000000 13 h 1.0 1.7486204 6.5330662 0.0000000 0.0013054 0.0074471 0.0000000 14 h 1.0 -1.7486204 -6.5330662 0.0000000 -0.0013054 -0.0074471 0.0000000 15 c 6.0 -2.1680013 6.8182429 0.0000000 -0.0053511 -0.0005834 0.0000000 16 c 6.0 2.1680013 -6.8182429 0.0000000 0.0053511 0.0005834 0.0000000 17 h 1.0 -3.9729788 5.8651557 0.0000000 0.0008804 -0.0075089 0.0000000 18 h 1.0 3.9729788 -5.8651557 0.0000000 -0.0008804 0.0075089 0.0000000 19 h 1.0 -2.2072306 8.8619798 0.0000000 0.0000016 0.0008980 0.0000000 20 h 1.0 2.2072306 -8.8619798 0.0000000 -0.0000016 -0.0008980 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0080195 ( tolg = 0.0010000 ) previous largest component 0.0110477 ======================================================================================================== commence scf/gradient treatment at 4.30 seconds search 4 ******************* point 4 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0038807 -2.6724396 0.0000000 6.00 c -0.0038807 2.6724396 0.0000000 6.00 c -2.2560661 -1.3214691 0.0000000 6.00 c 2.2560661 1.3214691 0.0000000 6.00 c -2.2506154 1.2927471 0.0000000 6.00 c 2.2506154 -1.2927471 0.0000000 6.00 c -4.0428527 -2.3303601 0.0000000 1.00 h 4.0428527 2.3303601 0.0000000 1.00 h -4.0348098 2.2940926 0.0000000 1.00 h 4.0348098 -2.2940926 0.0000000 1.00 h -0.0523369 5.5109335 0.0000000 6.00 c 0.0523369 -5.5109335 0.0000000 6.00 c 1.7329998 6.4976744 0.0000000 1.00 h -1.7329998 -6.4976744 0.0000000 1.00 h -2.1575454 6.8199812 0.0000000 6.00 c 2.1575454 -6.8199812 0.0000000 6.00 c -3.9711542 5.8997257 0.0000000 1.00 h 3.9711542 -5.8997257 0.0000000 1.00 h -2.2084035 8.8581698 0.0000000 1.00 h 2.2084035 -8.8581698 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 4.68 seconds -------------- electronic energy -833.6768342796 nuclear energy 453.9036305956 total energy -379.7732036840 convergence on density 0.0000000466 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0015248 0.0015248 0.0032987 -0.0032987 0.0034498 -0.0034498 -0.0024757 0.0024757 e/y 0.0021841 -0.0021841 0.0007204 -0.0007204 0.0019080 -0.0019080 -0.0013686 0.0013686 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0012575 0.0012575 0.0067892 -0.0067892 -0.0062360 0.0062360 0.0007367 -0.0007367 e/y 0.0048796 -0.0048796 0.0045917 -0.0045917 0.0025875 -0.0025875 -0.0031083 0.0031083 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0036746 -0.0036746 -0.0025705 0.0025705 e/y -0.0032382 0.0032382 -0.0018769 0.0018769 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 4 4 4 -379.77320368 0.02119029 1.00000 1 previous energy -379.77144453 convergence -0.00175915 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0038807 -2.6724396 0.0000000 -0.0015248 0.0021841 0.0000000 2 c 6.0 -0.0038807 2.6724396 0.0000000 0.0015248 -0.0021841 0.0000000 3 c 6.0 -2.2560661 -1.3214691 0.0000000 0.0032987 0.0007204 0.0000000 4 c 6.0 2.2560661 1.3214691 0.0000000 -0.0032987 -0.0007204 0.0000000 5 c 6.0 -2.2506154 1.2927471 0.0000000 0.0034498 0.0019080 0.0000000 6 c 6.0 2.2506154 -1.2927471 0.0000000 -0.0034498 -0.0019080 0.0000000 7 h 1.0 -4.0428527 -2.3303601 0.0000000 -0.0024757 -0.0013686 0.0000000 8 h 1.0 4.0428527 2.3303601 0.0000000 0.0024757 0.0013686 0.0000000 9 h 1.0 -4.0348098 2.2940926 0.0000000 -0.0012575 0.0048796 0.0000000 10 h 1.0 4.0348098 -2.2940926 0.0000000 0.0012575 -0.0048796 0.0000000 11 c 6.0 -0.0523369 5.5109335 0.0000000 0.0067892 0.0045917 0.0000000 12 c 6.0 0.0523369 -5.5109335 0.0000000 -0.0067892 -0.0045917 0.0000000 13 h 1.0 1.7329998 6.4976744 0.0000000 -0.0062360 0.0025875 0.0000000 14 h 1.0 -1.7329998 -6.4976744 0.0000000 0.0062360 -0.0025875 0.0000000 15 c 6.0 -2.1575454 6.8199812 0.0000000 0.0007367 -0.0031083 0.0000000 16 c 6.0 2.1575454 -6.8199812 0.0000000 -0.0007367 0.0031083 0.0000000 17 h 1.0 -3.9711542 5.8997257 0.0000000 0.0036746 -0.0032382 0.0000000 18 h 1.0 3.9711542 -5.8997257 0.0000000 -0.0036746 0.0032382 0.0000000 19 h 1.0 -2.2084035 8.8581698 0.0000000 -0.0025705 -0.0018769 0.0000000 20 h 1.0 2.2084035 -8.8581698 0.0000000 0.0025705 0.0018769 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0067892 ( tolg = 0.0010000 ) previous largest component 0.0080195 ======================================================================================================== commence scf/gradient treatment at 5.37 seconds search 5 ******************* point 5 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0072828 -2.6735781 0.0000000 6.00 c -0.0072828 2.6735781 0.0000000 6.00 c -2.2503134 -1.3254080 0.0000000 6.00 c 2.2503134 1.3254080 0.0000000 6.00 c -2.2447728 1.2867101 0.0000000 6.00 c 2.2447728 -1.2867101 0.0000000 6.00 c -4.0334654 -2.3238307 0.0000000 1.00 h 4.0334654 2.3238307 0.0000000 1.00 h -4.0250644 2.2753425 0.0000000 1.00 h 4.0250644 -2.2753425 0.0000000 1.00 h -0.0609080 5.5024479 0.0000000 6.00 c 0.0609080 -5.5024479 0.0000000 6.00 c 1.7330215 6.4800342 0.0000000 1.00 h -1.7330215 -6.4800342 0.0000000 1.00 h -2.1559408 6.8233969 0.0000000 6.00 c 2.1559408 -6.8233969 0.0000000 6.00 c -3.9742230 5.9175169 0.0000000 1.00 h 3.9742230 -5.9175169 0.0000000 1.00 h -2.2057248 8.8594850 0.0000000 1.00 h 2.2057248 -8.8594850 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 5.75 seconds -------------- electronic energy -834.1896059827 nuclear energy 454.4159192859 total energy -379.7736866968 convergence on density 0.0000002060 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0019043 0.0019043 0.0017864 -0.0017864 0.0027729 -0.0027729 0.0007755 -0.0007755 e/y 0.0002667 -0.0002667 -0.0012860 0.0012860 0.0036349 -0.0036349 0.0009973 -0.0009973 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0028034 -0.0028034 0.0021208 -0.0021208 -0.0046427 0.0046427 0.0027500 -0.0027500 e/y 0.0019721 -0.0019721 0.0008193 -0.0008193 0.0027323 -0.0027323 -0.0030138 0.0030138 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0046803 -0.0046803 -0.0034993 0.0034993 e/y -0.0018816 0.0018816 -0.0029355 0.0029355 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 5 5 5 -379.77368670 0.01672904 1.00000 1 previous energy -379.77320368 convergence -0.00048301 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0072828 -2.6735781 0.0000000 -0.0019043 0.0002667 0.0000000 2 c 6.0 -0.0072828 2.6735781 0.0000000 0.0019043 -0.0002667 0.0000000 3 c 6.0 -2.2503134 -1.3254080 0.0000000 0.0017864 -0.0012860 0.0000000 4 c 6.0 2.2503134 1.3254080 0.0000000 -0.0017864 0.0012860 0.0000000 5 c 6.0 -2.2447728 1.2867101 0.0000000 0.0027729 0.0036349 0.0000000 6 c 6.0 2.2447728 -1.2867101 0.0000000 -0.0027729 -0.0036349 0.0000000 7 h 1.0 -4.0334654 -2.3238307 0.0000000 0.0007755 0.0009973 0.0000000 8 h 1.0 4.0334654 2.3238307 0.0000000 -0.0007755 -0.0009973 0.0000000 9 h 1.0 -4.0250644 2.2753425 0.0000000 0.0028034 0.0019721 0.0000000 10 h 1.0 4.0250644 -2.2753425 0.0000000 -0.0028034 -0.0019721 0.0000000 11 c 6.0 -0.0609080 5.5024479 0.0000000 0.0021208 0.0008193 0.0000000 12 c 6.0 0.0609080 -5.5024479 0.0000000 -0.0021208 -0.0008193 0.0000000 13 h 1.0 1.7330215 6.4800342 0.0000000 -0.0046427 0.0027323 0.0000000 14 h 1.0 -1.7330215 -6.4800342 0.0000000 0.0046427 -0.0027323 0.0000000 15 c 6.0 -2.1559408 6.8233969 0.0000000 0.0027500 -0.0030138 0.0000000 16 c 6.0 2.1559408 -6.8233969 0.0000000 -0.0027500 0.0030138 0.0000000 17 h 1.0 -3.9742230 5.9175169 0.0000000 0.0046803 -0.0018816 0.0000000 18 h 1.0 3.9742230 -5.9175169 0.0000000 -0.0046803 0.0018816 0.0000000 19 h 1.0 -2.2057248 8.8594850 0.0000000 -0.0034993 -0.0029355 0.0000000 20 h 1.0 2.2057248 -8.8594850 0.0000000 0.0034993 0.0029355 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0046803 ( tolg = 0.0010000 ) previous largest component 0.0067892 ======================================================================================================== commence scf/gradient treatment at 6.44 seconds search 6 ******************* point 6 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0125872 -2.6732171 0.0000000 6.00 c -0.0125872 2.6732171 0.0000000 6.00 c -2.2460249 -1.3267574 0.0000000 6.00 c 2.2460249 1.3267574 0.0000000 6.00 c -2.2421988 1.2764510 0.0000000 6.00 c 2.2421988 -1.2764510 0.0000000 6.00 c -4.0275891 -2.3202696 0.0000000 1.00 h 4.0275891 2.3202696 0.0000000 1.00 h -4.0215269 2.2575369 0.0000000 1.00 h 4.0215269 -2.2575369 0.0000000 1.00 h -0.0694315 5.4966426 0.0000000 6.00 c 0.0694315 -5.4966426 0.0000000 6.00 c 1.7375697 6.4607529 0.0000000 1.00 h -1.7375697 -6.4607529 0.0000000 1.00 h -2.1579812 6.8291959 0.0000000 6.00 c 2.1579812 -6.8291959 0.0000000 6.00 c -3.9829363 5.9351429 0.0000000 1.00 h 3.9829363 -5.9351429 0.0000000 1.00 h -2.1988021 8.8647795 0.0000000 1.00 h 2.1988021 -8.8647795 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 6.82 seconds -------------- electronic energy -834.4569633624 nuclear energy 454.6828617493 total energy -379.7741016132 convergence on density 0.0000000257 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0016521 0.0016521 0.0004777 -0.0004777 0.0027471 -0.0027471 0.0021653 -0.0021653 e/y -0.0016170 0.0016170 0.0029862 -0.0029862 -0.0011061 0.0011061 0.0022746 -0.0022746 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0048092 -0.0048092 -0.0008487 0.0008487 -0.0019321 0.0019321 0.0027603 -0.0027603 e/y 0.0004545 -0.0004545 -0.0019634 0.0019634 0.0028938 -0.0028938 -0.0019511 0.0019511 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0043397 -0.0043397 -0.0037646 0.0037646 e/y -0.0014644 0.0014644 -0.0032919 0.0032919 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 6 6 6 -379.77410161 0.01615870 1.00000 1 previous energy -379.77368670 convergence -0.00041492 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0125872 -2.6732171 0.0000000 -0.0016521 -0.0016170 0.0000000 2 c 6.0 -0.0125872 2.6732171 0.0000000 0.0016521 0.0016170 0.0000000 3 c 6.0 -2.2460249 -1.3267574 0.0000000 0.0004777 0.0029862 0.0000000 4 c 6.0 2.2460249 1.3267574 0.0000000 -0.0004777 -0.0029862 0.0000000 5 c 6.0 -2.2421988 1.2764510 0.0000000 0.0027471 -0.0011061 0.0000000 6 c 6.0 2.2421988 -1.2764510 0.0000000 -0.0027471 0.0011061 0.0000000 7 h 1.0 -4.0275891 -2.3202696 0.0000000 0.0021653 0.0022746 0.0000000 8 h 1.0 4.0275891 2.3202696 0.0000000 -0.0021653 -0.0022746 0.0000000 9 h 1.0 -4.0215269 2.2575369 0.0000000 0.0048092 0.0004545 0.0000000 10 h 1.0 4.0215269 -2.2575369 0.0000000 -0.0048092 -0.0004545 0.0000000 11 c 6.0 -0.0694315 5.4966426 0.0000000 -0.0008487 -0.0019634 0.0000000 12 c 6.0 0.0694315 -5.4966426 0.0000000 0.0008487 0.0019634 0.0000000 13 h 1.0 1.7375697 6.4607529 0.0000000 -0.0019321 0.0028938 0.0000000 14 h 1.0 -1.7375697 -6.4607529 0.0000000 0.0019321 -0.0028938 0.0000000 15 c 6.0 -2.1579812 6.8291959 0.0000000 0.0027603 -0.0019511 0.0000000 16 c 6.0 2.1579812 -6.8291959 0.0000000 -0.0027603 0.0019511 0.0000000 17 h 1.0 -3.9829363 5.9351429 0.0000000 0.0043397 -0.0014644 0.0000000 18 h 1.0 3.9829363 -5.9351429 0.0000000 -0.0043397 0.0014644 0.0000000 19 h 1.0 -2.1988021 8.8647795 0.0000000 -0.0037646 -0.0032919 0.0000000 20 h 1.0 2.1988021 -8.8647795 0.0000000 0.0037646 0.0032919 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0048092 ( tolg = 0.0010000 ) previous largest component 0.0046803 ======================================================================================================== commence scf/gradient treatment at 7.51 seconds search 7 ******************* point 7 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0218047 -2.6707038 0.0000000 6.00 c -0.0218047 2.6707038 0.0000000 6.00 c -2.2422966 -1.3345859 0.0000000 6.00 c 2.2422966 1.3345859 0.0000000 6.00 c -2.2445419 1.2665686 0.0000000 6.00 c 2.2445419 -1.2665686 0.0000000 6.00 c -4.0230690 -2.3191764 0.0000000 1.00 h 4.0230690 2.3191764 0.0000000 1.00 h -4.0244035 2.2337860 0.0000000 1.00 h 4.0244035 -2.2337860 0.0000000 1.00 h -0.0812420 5.4920727 0.0000000 6.00 c 0.0812420 -5.4920727 0.0000000 6.00 c 1.7474243 6.4320060 0.0000000 1.00 h -1.7474243 -6.4320060 0.0000000 1.00 h -2.1636255 6.8395120 0.0000000 6.00 c 2.1636255 -6.8395120 0.0000000 6.00 c -4.0013177 5.9598397 0.0000000 1.00 h 4.0013177 -5.9598397 0.0000000 1.00 h -2.1838329 8.8768589 0.0000000 1.00 h 2.1838329 -8.8768589 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 7.89 seconds -------------- electronic energy -834.4114673090 nuclear energy 454.6368183939 total energy -379.7746489152 convergence on density 0.0000000403 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0015404 0.0015404 -0.0016273 0.0016273 0.0012157 -0.0012157 0.0037480 -0.0037480 e/y -0.0007865 0.0007865 0.0014666 -0.0014666 -0.0004162 0.0004162 0.0044419 -0.0044419 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0073992 -0.0073992 -0.0035159 0.0035159 0.0024628 -0.0024628 0.0020039 -0.0020039 e/y -0.0018684 0.0018684 -0.0040120 0.0040120 0.0027465 -0.0027465 -0.0004066 0.0004066 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0019621 -0.0019621 -0.0034340 0.0034340 e/y -0.0020418 0.0020418 -0.0025902 0.0025902 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 7 7 7 -379.77464892 0.01866685 1.00000 1 previous energy -379.77410161 convergence -0.00054730 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0218047 -2.6707038 0.0000000 -0.0015404 -0.0007865 0.0000000 2 c 6.0 -0.0218047 2.6707038 0.0000000 0.0015404 0.0007865 0.0000000 3 c 6.0 -2.2422966 -1.3345859 0.0000000 -0.0016273 0.0014666 0.0000000 4 c 6.0 2.2422966 1.3345859 0.0000000 0.0016273 -0.0014666 0.0000000 5 c 6.0 -2.2445419 1.2665686 0.0000000 0.0012157 -0.0004162 0.0000000 6 c 6.0 2.2445419 -1.2665686 0.0000000 -0.0012157 0.0004162 0.0000000 7 h 1.0 -4.0230690 -2.3191764 0.0000000 0.0037480 0.0044419 0.0000000 8 h 1.0 4.0230690 2.3191764 0.0000000 -0.0037480 -0.0044419 0.0000000 9 h 1.0 -4.0244035 2.2337860 0.0000000 0.0073992 -0.0018684 0.0000000 10 h 1.0 4.0244035 -2.2337860 0.0000000 -0.0073992 0.0018684 0.0000000 11 c 6.0 -0.0812420 5.4920727 0.0000000 -0.0035159 -0.0040120 0.0000000 12 c 6.0 0.0812420 -5.4920727 0.0000000 0.0035159 0.0040120 0.0000000 13 h 1.0 1.7474243 6.4320060 0.0000000 0.0024628 0.0027465 0.0000000 14 h 1.0 -1.7474243 -6.4320060 0.0000000 -0.0024628 -0.0027465 0.0000000 15 c 6.0 -2.1636255 6.8395120 0.0000000 0.0020039 -0.0004066 0.0000000 16 c 6.0 2.1636255 -6.8395120 0.0000000 -0.0020039 0.0004066 0.0000000 17 h 1.0 -4.0013177 5.9598397 0.0000000 0.0019621 -0.0020418 0.0000000 18 h 1.0 4.0013177 -5.9598397 0.0000000 -0.0019621 0.0020418 0.0000000 19 h 1.0 -2.1838329 8.8768589 0.0000000 -0.0034340 -0.0025902 0.0000000 20 h 1.0 2.1838329 -8.8768589 0.0000000 0.0034340 0.0025902 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0073992 ( tolg = 0.0010000 ) previous largest component 0.0048092 ======================================================================================================== commence scf/gradient treatment at 8.58 seconds search 8 ******************* point 8 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0336767 -2.6692821 0.0000000 6.00 c -0.0336767 2.6692821 0.0000000 6.00 c -2.2387097 -1.3425538 0.0000000 6.00 c 2.2387097 1.3425538 0.0000000 6.00 c -2.2510942 1.2550850 0.0000000 6.00 c 2.2510942 -1.2550850 0.0000000 6.00 c -4.0235787 -2.3247321 0.0000000 1.00 h 4.0235787 2.3247321 0.0000000 1.00 h -4.0384868 2.2122726 0.0000000 1.00 h 4.0384868 -2.2122726 0.0000000 1.00 h -0.0920902 5.4915486 0.0000000 6.00 c 0.0920902 -5.4915486 0.0000000 6.00 c 1.7570437 6.4000470 0.0000000 1.00 h -1.7570437 -6.4000470 0.0000000 1.00 h -2.1716479 6.8514117 0.0000000 6.00 c 2.1716479 -6.8514117 0.0000000 6.00 c -4.0237844 5.9875905 0.0000000 1.00 h 4.0237844 -5.9875905 0.0000000 1.00 h -2.1629215 8.8932607 0.0000000 1.00 h 2.1629215 -8.8932607 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 8.96 seconds -------------- electronic energy -834.0549784004 nuclear energy 454.2797788100 total energy -379.7751995904 convergence on density 0.0000000344 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0009860 0.0009860 -0.0017954 0.0017954 0.0014029 -0.0014029 0.0021189 -0.0021189 e/y -0.0006085 0.0006085 0.0034760 -0.0034760 -0.0035043 0.0035043 0.0048095 -0.0048095 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0064627 -0.0064627 -0.0027689 0.0027689 0.0054729 -0.0054729 -0.0005333 0.0005333 e/y -0.0020920 0.0020920 -0.0033361 0.0033361 0.0012403 -0.0012403 -0.0003020 0.0003020 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0010073 0.0010073 -0.0024174 0.0024174 e/y -0.0028357 0.0028357 -0.0004977 0.0004977 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 8 8 8 -379.77519959 0.01846459 1.00000 1 previous energy -379.77464892 convergence -0.00055068 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0336767 -2.6692821 0.0000000 -0.0009860 -0.0006085 0.0000000 2 c 6.0 -0.0336767 2.6692821 0.0000000 0.0009860 0.0006085 0.0000000 3 c 6.0 -2.2387097 -1.3425538 0.0000000 -0.0017954 0.0034760 0.0000000 4 c 6.0 2.2387097 1.3425538 0.0000000 0.0017954 -0.0034760 0.0000000 5 c 6.0 -2.2510942 1.2550850 0.0000000 0.0014029 -0.0035043 0.0000000 6 c 6.0 2.2510942 -1.2550850 0.0000000 -0.0014029 0.0035043 0.0000000 7 h 1.0 -4.0235787 -2.3247321 0.0000000 0.0021189 0.0048095 0.0000000 8 h 1.0 4.0235787 2.3247321 0.0000000 -0.0021189 -0.0048095 0.0000000 9 h 1.0 -4.0384868 2.2122726 0.0000000 0.0064627 -0.0020920 0.0000000 10 h 1.0 4.0384868 -2.2122726 0.0000000 -0.0064627 0.0020920 0.0000000 11 c 6.0 -0.0920902 5.4915486 0.0000000 -0.0027689 -0.0033361 0.0000000 12 c 6.0 0.0920902 -5.4915486 0.0000000 0.0027689 0.0033361 0.0000000 13 h 1.0 1.7570437 6.4000470 0.0000000 0.0054729 0.0012403 0.0000000 14 h 1.0 -1.7570437 -6.4000470 0.0000000 -0.0054729 -0.0012403 0.0000000 15 c 6.0 -2.1716479 6.8514117 0.0000000 -0.0005333 -0.0003020 0.0000000 16 c 6.0 2.1716479 -6.8514117 0.0000000 0.0005333 0.0003020 0.0000000 17 h 1.0 -4.0237844 5.9875905 0.0000000 -0.0010073 -0.0028357 0.0000000 18 h 1.0 4.0237844 -5.9875905 0.0000000 0.0010073 0.0028357 0.0000000 19 h 1.0 -2.1629215 8.8932607 0.0000000 -0.0024174 -0.0004977 0.0000000 20 h 1.0 2.1629215 -8.8932607 0.0000000 0.0024174 0.0004977 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0064627 ( tolg = 0.0010000 ) previous largest component 0.0073992 ======================================================================================================== commence scf/gradient treatment at 9.65 seconds search 9 ******************* point 9 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0443749 -2.6688623 0.0000000 6.00 c -0.0443749 2.6688623 0.0000000 6.00 c -2.2367857 -1.3524816 0.0000000 6.00 c 2.2367857 1.3524816 0.0000000 6.00 c -2.2612410 1.2504330 0.0000000 6.00 c 2.2612410 -1.2504330 0.0000000 6.00 c -4.0263714 -2.3357014 0.0000000 1.00 h 4.0263714 2.3357014 0.0000000 1.00 h -4.0584274 2.1987372 0.0000000 1.00 h 4.0584274 -2.1987372 0.0000000 1.00 h -0.1000158 5.4937878 0.0000000 6.00 c 0.1000158 -5.4937878 0.0000000 6.00 c 1.7606191 6.3757630 0.0000000 1.00 h -1.7606191 -6.3757630 0.0000000 1.00 h -2.1769641 6.8626791 0.0000000 6.00 c 2.1769641 -6.8626791 0.0000000 6.00 c -4.0409934 6.0116632 0.0000000 1.00 h 4.0409934 -6.0116632 0.0000000 1.00 h -2.1427876 8.9067864 0.0000000 1.00 h 2.1427876 -8.9067864 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 10.03 seconds -------------- electronic energy -833.4969353754 nuclear energy 453.7213000091 total energy -379.7756353662 convergence on density 0.0000001767 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0008461 0.0008461 -0.0011461 0.0011461 0.0012161 -0.0012161 -0.0003475 0.0003475 e/y 0.0002367 -0.0002367 0.0005007 -0.0005007 -0.0011268 0.0011268 0.0044924 -0.0044924 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0042837 -0.0042837 -0.0005086 0.0005086 0.0058847 -0.0058847 -0.0021081 0.0021081 e/y -0.0016391 0.0016391 -0.0009337 0.0009337 -0.0008243 0.0008243 -0.0000812 0.0000812 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0035666 0.0035666 -0.0013828 0.0013828 e/y -0.0036129 0.0036129 0.0006342 -0.0006342 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 9 9 9 -379.77563537 0.01519224 1.00000 1 previous energy -379.77519959 convergence -0.00043578 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0443749 -2.6688623 0.0000000 -0.0008461 0.0002367 0.0000000 2 c 6.0 -0.0443749 2.6688623 0.0000000 0.0008461 -0.0002367 0.0000000 3 c 6.0 -2.2367857 -1.3524816 0.0000000 -0.0011461 0.0005007 0.0000000 4 c 6.0 2.2367857 1.3524816 0.0000000 0.0011461 -0.0005007 0.0000000 5 c 6.0 -2.2612410 1.2504330 0.0000000 0.0012161 -0.0011268 0.0000000 6 c 6.0 2.2612410 -1.2504330 0.0000000 -0.0012161 0.0011268 0.0000000 7 h 1.0 -4.0263714 -2.3357014 0.0000000 -0.0003475 0.0044924 0.0000000 8 h 1.0 4.0263714 2.3357014 0.0000000 0.0003475 -0.0044924 0.0000000 9 h 1.0 -4.0584274 2.1987372 0.0000000 0.0042837 -0.0016391 0.0000000 10 h 1.0 4.0584274 -2.1987372 0.0000000 -0.0042837 0.0016391 0.0000000 11 c 6.0 -0.1000158 5.4937878 0.0000000 -0.0005086 -0.0009337 0.0000000 12 c 6.0 0.1000158 -5.4937878 0.0000000 0.0005086 0.0009337 0.0000000 13 h 1.0 1.7606191 6.3757630 0.0000000 0.0058847 -0.0008243 0.0000000 14 h 1.0 -1.7606191 -6.3757630 0.0000000 -0.0058847 0.0008243 0.0000000 15 c 6.0 -2.1769641 6.8626791 0.0000000 -0.0021081 -0.0000812 0.0000000 16 c 6.0 2.1769641 -6.8626791 0.0000000 0.0021081 0.0000812 0.0000000 17 h 1.0 -4.0409934 6.0116632 0.0000000 -0.0035666 -0.0036129 0.0000000 18 h 1.0 4.0409934 -6.0116632 0.0000000 0.0035666 0.0036129 0.0000000 19 h 1.0 -2.1427876 8.9067864 0.0000000 -0.0013828 0.0006342 0.0000000 20 h 1.0 2.1427876 -8.9067864 0.0000000 0.0013828 -0.0006342 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0058847 ( tolg = 0.0010000 ) previous largest component 0.0064627 ======================================================================================================== commence scf/gradient treatment at 10.71 seconds search 10 ******************* point 10 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0535897 -2.6694312 0.0000000 6.00 c -0.0535897 2.6694312 0.0000000 6.00 c -2.2352651 -1.3593038 0.0000000 6.00 c 2.2352651 1.3593038 0.0000000 6.00 c -2.2716790 1.2476874 0.0000000 6.00 c 2.2716790 -1.2476874 0.0000000 6.00 c -4.0278640 -2.3502677 0.0000000 1.00 h 4.0278640 2.3502677 0.0000000 1.00 h -4.0793681 2.1915623 0.0000000 1.00 h 4.0793681 -2.1915623 0.0000000 1.00 h -0.1058917 5.4958297 0.0000000 6.00 c 0.1058917 -5.4958297 0.0000000 6.00 c 1.7566771 6.3603518 0.0000000 1.00 h -1.7566771 -6.3603518 0.0000000 1.00 h -2.1785440 6.8717292 0.0000000 6.00 c 2.1785440 -6.8717292 0.0000000 6.00 c -4.0490597 6.0336048 0.0000000 1.00 h 4.0490597 -6.0336048 0.0000000 1.00 h -2.1257526 8.9161638 0.0000000 1.00 h 2.1257526 -8.9161638 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 11.09 seconds -------------- electronic energy -833.0318417313 nuclear energy 453.2558553045 total energy -379.7759864268 convergence on density 0.0000000401 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005810 0.0005810 -0.0001207 0.0001207 0.0016872 -0.0016872 -0.0032169 0.0032169 e/y -0.0003563 0.0003563 -0.0002131 0.0002131 -0.0003704 0.0003704 0.0032586 -0.0032586 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0010012 -0.0010012 0.0020708 -0.0020708 0.0038870 -0.0038870 -0.0030776 0.0030776 e/y -0.0003240 0.0003240 0.0019174 -0.0019174 -0.0028803 0.0028803 -0.0007512 0.0007512 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0039638 0.0039638 -0.0007680 0.0007680 e/y -0.0034190 0.0034190 0.0009152 -0.0009152 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 10 10 10 -379.77598643 0.01384318 1.00000 1 previous energy -379.77563537 convergence -0.00035106 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0535897 -2.6694312 0.0000000 -0.0005810 -0.0003563 0.0000000 2 c 6.0 -0.0535897 2.6694312 0.0000000 0.0005810 0.0003563 0.0000000 3 c 6.0 -2.2352651 -1.3593038 0.0000000 -0.0001207 -0.0002131 0.0000000 4 c 6.0 2.2352651 1.3593038 0.0000000 0.0001207 0.0002131 0.0000000 5 c 6.0 -2.2716790 1.2476874 0.0000000 0.0016872 -0.0003704 0.0000000 6 c 6.0 2.2716790 -1.2476874 0.0000000 -0.0016872 0.0003704 0.0000000 7 h 1.0 -4.0278640 -2.3502677 0.0000000 -0.0032169 0.0032586 0.0000000 8 h 1.0 4.0278640 2.3502677 0.0000000 0.0032169 -0.0032586 0.0000000 9 h 1.0 -4.0793681 2.1915623 0.0000000 0.0010012 -0.0003240 0.0000000 10 h 1.0 4.0793681 -2.1915623 0.0000000 -0.0010012 0.0003240 0.0000000 11 c 6.0 -0.1058917 5.4958297 0.0000000 0.0020708 0.0019174 0.0000000 12 c 6.0 0.1058917 -5.4958297 0.0000000 -0.0020708 -0.0019174 0.0000000 13 h 1.0 1.7566771 6.3603518 0.0000000 0.0038870 -0.0028803 0.0000000 14 h 1.0 -1.7566771 -6.3603518 0.0000000 -0.0038870 0.0028803 0.0000000 15 c 6.0 -2.1785440 6.8717292 0.0000000 -0.0030776 -0.0007512 0.0000000 16 c 6.0 2.1785440 -6.8717292 0.0000000 0.0030776 0.0007512 0.0000000 17 h 1.0 -4.0490597 6.0336048 0.0000000 -0.0039638 -0.0034190 0.0000000 18 h 1.0 4.0490597 -6.0336048 0.0000000 0.0039638 0.0034190 0.0000000 19 h 1.0 -2.1257526 8.9161638 0.0000000 -0.0007680 0.0009152 0.0000000 20 h 1.0 2.1257526 -8.9161638 0.0000000 0.0007680 -0.0009152 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0039638 ( tolg = 0.0010000 ) previous largest component 0.0058847 ======================================================================================================== commence scf/gradient treatment at 11.78 seconds search 11 ******************* point 11 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0637878 -2.6686713 0.0000000 6.00 c -0.0637878 2.6686713 0.0000000 6.00 c -2.2328150 -1.3663935 0.0000000 6.00 c 2.2328150 1.3663935 0.0000000 6.00 c -2.2838711 1.2455236 0.0000000 6.00 c 2.2838711 -1.2455236 0.0000000 6.00 c -4.0244135 -2.3692801 0.0000000 1.00 h 4.0244135 2.3692801 0.0000000 1.00 h -4.1012601 2.1842319 0.0000000 1.00 h 4.1012601 -2.1842319 0.0000000 1.00 h -0.1136212 5.4948614 0.0000000 6.00 c 0.1136212 -5.4948614 0.0000000 6.00 c 1.7469000 6.3483866 0.0000000 1.00 h -1.7469000 -6.3483866 0.0000000 1.00 h -2.1764195 6.8822783 0.0000000 6.00 c 2.1764195 -6.8822783 0.0000000 6.00 c -4.0517544 6.0609107 0.0000000 1.00 h 4.0517544 -6.0609107 0.0000000 1.00 h -2.1074892 8.9244512 0.0000000 1.00 h 2.1074892 -8.9244512 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 12.16 seconds -------------- electronic energy -832.6769515902 nuclear energy 452.9006050295 total energy -379.7763465606 convergence on density 0.0000000482 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0007485 0.0007485 0.0007255 -0.0007255 0.0015379 -0.0015379 -0.0052886 0.0052886 e/y -0.0009034 0.0009034 -0.0017164 0.0017164 0.0016719 -0.0016719 0.0021087 -0.0021087 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0018014 0.0018014 0.0031484 -0.0031484 0.0010898 -0.0010898 -0.0027085 0.0027085 e/y 0.0007077 -0.0007077 0.0037351 -0.0037351 -0.0043923 0.0043923 -0.0009139 0.0009139 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0029518 0.0029518 -0.0007119 0.0007119 e/y -0.0025913 0.0025913 0.0000505 -0.0000505 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 11 11 11 -379.77634656 0.01514081 1.00000 1 previous energy -379.77598643 convergence -0.00036013 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0637878 -2.6686713 0.0000000 -0.0007485 -0.0009034 0.0000000 2 c 6.0 -0.0637878 2.6686713 0.0000000 0.0007485 0.0009034 0.0000000 3 c 6.0 -2.2328150 -1.3663935 0.0000000 0.0007255 -0.0017164 0.0000000 4 c 6.0 2.2328150 1.3663935 0.0000000 -0.0007255 0.0017164 0.0000000 5 c 6.0 -2.2838711 1.2455236 0.0000000 0.0015379 0.0016719 0.0000000 6 c 6.0 2.2838711 -1.2455236 0.0000000 -0.0015379 -0.0016719 0.0000000 7 h 1.0 -4.0244135 -2.3692801 0.0000000 -0.0052886 0.0021087 0.0000000 8 h 1.0 4.0244135 2.3692801 0.0000000 0.0052886 -0.0021087 0.0000000 9 h 1.0 -4.1012601 2.1842319 0.0000000 -0.0018014 0.0007077 0.0000000 10 h 1.0 4.1012601 -2.1842319 0.0000000 0.0018014 -0.0007077 0.0000000 11 c 6.0 -0.1136212 5.4948614 0.0000000 0.0031484 0.0037351 0.0000000 12 c 6.0 0.1136212 -5.4948614 0.0000000 -0.0031484 -0.0037351 0.0000000 13 h 1.0 1.7469000 6.3483866 0.0000000 0.0010898 -0.0043923 0.0000000 14 h 1.0 -1.7469000 -6.3483866 0.0000000 -0.0010898 0.0043923 0.0000000 15 c 6.0 -2.1764195 6.8822783 0.0000000 -0.0027085 -0.0009139 0.0000000 16 c 6.0 2.1764195 -6.8822783 0.0000000 0.0027085 0.0009139 0.0000000 17 h 1.0 -4.0517544 6.0609107 0.0000000 -0.0029518 -0.0025913 0.0000000 18 h 1.0 4.0517544 -6.0609107 0.0000000 0.0029518 0.0025913 0.0000000 19 h 1.0 -2.1074892 8.9244512 0.0000000 -0.0007119 0.0000505 0.0000000 20 h 1.0 2.1074892 -8.9244512 0.0000000 0.0007119 -0.0000505 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0052886 ( tolg = 0.0010000 ) previous largest component 0.0039638 ======================================================================================================== commence scf/gradient treatment at 12.84 seconds search 12 ******************* point 12 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0774834 -2.6653042 0.0000000 6.00 c -0.0774834 2.6653042 0.0000000 6.00 c -2.2285225 -1.3735192 0.0000000 6.00 c 2.2285225 1.3735192 0.0000000 6.00 c -2.2981357 1.2402233 0.0000000 6.00 c 2.2981357 -1.2402233 0.0000000 6.00 c -4.0127673 -2.3943195 0.0000000 1.00 h 4.0127673 2.3943195 0.0000000 1.00 h -4.1241484 2.1728278 0.0000000 1.00 h 4.1241484 -2.1728278 0.0000000 1.00 h -0.1248668 5.4893202 0.0000000 6.00 c 0.1248668 -5.4893202 0.0000000 6.00 c 1.7322995 6.3372489 0.0000000 1.00 h -1.7322995 -6.3372489 0.0000000 1.00 h -2.1711836 6.8957240 0.0000000 6.00 c 2.1711836 -6.8957240 0.0000000 6.00 c -4.0515173 6.0988713 0.0000000 1.00 h 4.0515173 -6.0988713 0.0000000 1.00 h -2.0843889 8.9349583 0.0000000 1.00 h 2.0843889 -8.9349583 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 13.21 seconds -------------- electronic energy -832.4721864282 nuclear energy 452.6954371456 total energy -379.7767492826 convergence on density 0.0000001000 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0004726 0.0004726 0.0005122 -0.0005122 0.0012000 -0.0012000 -0.0061416 0.0061416 e/y -0.0015019 0.0015019 -0.0016635 0.0016635 0.0025619 -0.0025619 0.0012146 -0.0012146 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0039484 0.0039484 0.0025640 -0.0025640 -0.0016371 0.0016371 -0.0016003 0.0016003 e/y 0.0014118 -0.0014118 0.0038181 -0.0038181 -0.0050275 0.0050275 -0.0011678 0.0011678 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0006043 0.0006043 -0.0011603 0.0011603 e/y -0.0010862 0.0010862 -0.0009718 0.0009718 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 12 12 12 -379.77674928 0.01594726 1.00000 1 previous energy -379.77634656 convergence -0.00040272 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0774834 -2.6653042 0.0000000 -0.0004726 -0.0015019 0.0000000 2 c 6.0 -0.0774834 2.6653042 0.0000000 0.0004726 0.0015019 0.0000000 3 c 6.0 -2.2285225 -1.3735192 0.0000000 0.0005122 -0.0016635 0.0000000 4 c 6.0 2.2285225 1.3735192 0.0000000 -0.0005122 0.0016635 0.0000000 5 c 6.0 -2.2981357 1.2402233 0.0000000 0.0012000 0.0025619 0.0000000 6 c 6.0 2.2981357 -1.2402233 0.0000000 -0.0012000 -0.0025619 0.0000000 7 h 1.0 -4.0127673 -2.3943195 0.0000000 -0.0061416 0.0012146 0.0000000 8 h 1.0 4.0127673 2.3943195 0.0000000 0.0061416 -0.0012146 0.0000000 9 h 1.0 -4.1241484 2.1728278 0.0000000 -0.0039484 0.0014118 0.0000000 10 h 1.0 4.1241484 -2.1728278 0.0000000 0.0039484 -0.0014118 0.0000000 11 c 6.0 -0.1248668 5.4893202 0.0000000 0.0025640 0.0038181 0.0000000 12 c 6.0 0.1248668 -5.4893202 0.0000000 -0.0025640 -0.0038181 0.0000000 13 h 1.0 1.7322995 6.3372489 0.0000000 -0.0016371 -0.0050275 0.0000000 14 h 1.0 -1.7322995 -6.3372489 0.0000000 0.0016371 0.0050275 0.0000000 15 c 6.0 -2.1711836 6.8957240 0.0000000 -0.0016003 -0.0011678 0.0000000 16 c 6.0 2.1711836 -6.8957240 0.0000000 0.0016003 0.0011678 0.0000000 17 h 1.0 -4.0515173 6.0988713 0.0000000 -0.0006043 -0.0010862 0.0000000 18 h 1.0 4.0515173 -6.0988713 0.0000000 0.0006043 0.0010862 0.0000000 19 h 1.0 -2.0843889 8.9349583 0.0000000 -0.0011603 -0.0009718 0.0000000 20 h 1.0 2.0843889 -8.9349583 0.0000000 0.0011603 0.0009718 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0061416 ( tolg = 0.0010000 ) previous largest component 0.0052886 ======================================================================================================== commence scf/gradient treatment at 13.89 seconds search 13 ******************* point 13 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0926369 -2.6588459 0.0000000 6.00 c -0.0926369 2.6588459 0.0000000 6.00 c -2.2216835 -1.3806123 0.0000000 6.00 c 2.2216835 1.3806123 0.0000000 6.00 c -2.3122381 1.2314100 0.0000000 6.00 c 2.3122381 -1.2314100 0.0000000 6.00 c -3.9926151 -2.4216502 0.0000000 1.00 h 3.9926151 2.4216502 0.0000000 1.00 h -4.1423905 2.1570526 0.0000000 1.00 h 4.1423905 -2.1570526 0.0000000 1.00 h -0.1378959 5.4799138 0.0000000 6.00 c 0.1378959 -5.4799138 0.0000000 6.00 c 1.7173853 6.3284420 0.0000000 1.00 h -1.7173853 -6.3284420 0.0000000 1.00 h -2.1642418 6.9110294 0.0000000 6.00 c 2.1642418 -6.9110294 0.0000000 6.00 c -4.0513977 6.1422237 0.0000000 1.00 h 4.0513977 -6.1422237 0.0000000 1.00 h -2.0581655 8.9476526 0.0000000 1.00 h 2.0581655 -8.9476526 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 14.28 seconds -------------- electronic energy -832.4477198402 nuclear energy 452.6705867486 total energy -379.7771330916 convergence on density 0.0000000898 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0007522 0.0007522 0.0000265 -0.0000265 -0.0002605 0.0002605 -0.0053323 0.0053323 e/y -0.0010661 0.0010661 -0.0009500 0.0009500 0.0024817 -0.0024817 0.0010082 -0.0010082 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0041581 0.0041581 0.0005380 -0.0005380 -0.0029226 0.0029226 0.0000213 -0.0000213 e/y 0.0012713 -0.0012713 0.0015236 -0.0015236 -0.0043247 0.0043247 -0.0006599 0.0006599 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0016011 -0.0016011 -0.0018993 0.0018993 e/y 0.0002894 -0.0002894 -0.0016648 0.0016648 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 13 13 13 -379.77713309 0.01389291 1.00000 1 previous energy -379.77674928 convergence -0.00038381 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0926369 -2.6588459 0.0000000 -0.0007522 -0.0010661 0.0000000 2 c 6.0 -0.0926369 2.6588459 0.0000000 0.0007522 0.0010661 0.0000000 3 c 6.0 -2.2216835 -1.3806123 0.0000000 0.0000265 -0.0009500 0.0000000 4 c 6.0 2.2216835 1.3806123 0.0000000 -0.0000265 0.0009500 0.0000000 5 c 6.0 -2.3122381 1.2314100 0.0000000 -0.0002605 0.0024817 0.0000000 6 c 6.0 2.3122381 -1.2314100 0.0000000 0.0002605 -0.0024817 0.0000000 7 h 1.0 -3.9926151 -2.4216502 0.0000000 -0.0053323 0.0010082 0.0000000 8 h 1.0 3.9926151 2.4216502 0.0000000 0.0053323 -0.0010082 0.0000000 9 h 1.0 -4.1423905 2.1570526 0.0000000 -0.0041581 0.0012713 0.0000000 10 h 1.0 4.1423905 -2.1570526 0.0000000 0.0041581 -0.0012713 0.0000000 11 c 6.0 -0.1378959 5.4799138 0.0000000 0.0005380 0.0015236 0.0000000 12 c 6.0 0.1378959 -5.4799138 0.0000000 -0.0005380 -0.0015236 0.0000000 13 h 1.0 1.7173853 6.3284420 0.0000000 -0.0029226 -0.0043247 0.0000000 14 h 1.0 -1.7173853 -6.3284420 0.0000000 0.0029226 0.0043247 0.0000000 15 c 6.0 -2.1642418 6.9110294 0.0000000 0.0000213 -0.0006599 0.0000000 16 c 6.0 2.1642418 -6.9110294 0.0000000 -0.0000213 0.0006599 0.0000000 17 h 1.0 -4.0513977 6.1422237 0.0000000 0.0016011 0.0002894 0.0000000 18 h 1.0 4.0513977 -6.1422237 0.0000000 -0.0016011 -0.0002894 0.0000000 19 h 1.0 -2.0581655 8.9476526 0.0000000 -0.0018993 -0.0016648 0.0000000 20 h 1.0 2.0581655 -8.9476526 0.0000000 0.0018993 0.0016648 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053323 ( tolg = 0.0010000 ) previous largest component 0.0061416 ======================================================================================================== commence scf/gradient treatment at 14.96 seconds search 14 ******************* point 14 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1062362 -2.6521376 0.0000000 6.00 c -0.1062362 2.6521376 0.0000000 6.00 c -2.2144621 -1.3862542 0.0000000 6.00 c 2.2144621 1.3862542 0.0000000 6.00 c -2.3213785 1.2212466 0.0000000 6.00 c 2.3213785 -1.2212466 0.0000000 6.00 c -3.9694529 -2.4447830 0.0000000 1.00 h 3.9694529 2.4447830 0.0000000 1.00 h -4.1515152 2.1413646 0.0000000 1.00 h 4.1515152 -2.1413646 0.0000000 1.00 h -0.1481554 5.4716238 0.0000000 6.00 c 0.1481554 -5.4716238 0.0000000 6.00 c 1.7077379 6.3243563 0.0000000 1.00 h -1.7077379 -6.3243563 0.0000000 1.00 h -2.1587700 6.9237205 0.0000000 6.00 c 2.1587700 -6.9237205 0.0000000 6.00 c -4.0536771 6.1785156 0.0000000 1.00 h 4.0536771 -6.1785156 0.0000000 1.00 h -2.0341901 8.9601085 0.0000000 1.00 h 2.0341901 -8.9601085 0.0000000 1.00 h ============================================================ -------------- final energies after 11 cycles at 15.35 seconds -------------- electronic energy -832.5391338378 nuclear energy 452.7617153936 total energy -379.7774184441 convergence on density 0.0000000432 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0001251 -0.0001251 -0.0015775 0.0015775 -0.0009703 0.0009703 -0.0030649 0.0030649 e/y 0.0003090 -0.0003090 0.0004586 -0.0004586 0.0012472 -0.0012472 0.0015032 -0.0015032 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0029574 0.0029574 -0.0013143 0.0013143 -0.0024957 0.0024957 0.0012387 -0.0012387 e/y 0.0006844 -0.0006844 -0.0013644 0.0013644 -0.0027644 0.0027644 -0.0004474 0.0004474 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0024896 -0.0024896 -0.0023111 0.0023111 e/y 0.0009912 -0.0009912 -0.0011625 0.0011625 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 14 14 14 -379.77741844 0.01088508 1.00000 1 previous energy -379.77713309 convergence -0.00028535 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1062362 -2.6521376 0.0000000 0.0001251 0.0003090 0.0000000 2 c 6.0 -0.1062362 2.6521376 0.0000000 -0.0001251 -0.0003090 0.0000000 3 c 6.0 -2.2144621 -1.3862542 0.0000000 -0.0015775 0.0004586 0.0000000 4 c 6.0 2.2144621 1.3862542 0.0000000 0.0015775 -0.0004586 0.0000000 5 c 6.0 -2.3213785 1.2212466 0.0000000 -0.0009703 0.0012472 0.0000000 6 c 6.0 2.3213785 -1.2212466 0.0000000 0.0009703 -0.0012472 0.0000000 7 h 1.0 -3.9694529 -2.4447830 0.0000000 -0.0030649 0.0015032 0.0000000 8 h 1.0 3.9694529 2.4447830 0.0000000 0.0030649 -0.0015032 0.0000000 9 h 1.0 -4.1515152 2.1413646 0.0000000 -0.0029574 0.0006844 0.0000000 10 h 1.0 4.1515152 -2.1413646 0.0000000 0.0029574 -0.0006844 0.0000000 11 c 6.0 -0.1481554 5.4716238 0.0000000 -0.0013143 -0.0013644 0.0000000 12 c 6.0 0.1481554 -5.4716238 0.0000000 0.0013143 0.0013644 0.0000000 13 h 1.0 1.7077379 6.3243563 0.0000000 -0.0024957 -0.0027644 0.0000000 14 h 1.0 -1.7077379 -6.3243563 0.0000000 0.0024957 0.0027644 0.0000000 15 c 6.0 -2.1587700 6.9237205 0.0000000 0.0012387 -0.0004474 0.0000000 16 c 6.0 2.1587700 -6.9237205 0.0000000 -0.0012387 0.0004474 0.0000000 17 h 1.0 -4.0536771 6.1785156 0.0000000 0.0024896 0.0009912 0.0000000 18 h 1.0 4.0536771 -6.1785156 0.0000000 -0.0024896 -0.0009912 0.0000000 19 h 1.0 -2.0341901 8.9601085 0.0000000 -0.0023111 -0.0011625 0.0000000 20 h 1.0 2.0341901 -8.9601085 0.0000000 0.0023111 0.0011625 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0030649 ( tolg = 0.0010000 ) previous largest component 0.0053323 ======================================================================================================== commence scf/gradient treatment at 16.03 seconds search 15 ******************* point 15 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1145942 -2.6484542 0.0000000 6.00 c -0.1145942 2.6484542 0.0000000 6.00 c -2.2070737 -1.3906671 0.0000000 6.00 c 2.2070737 1.3906671 0.0000000 6.00 c -2.3258627 1.2130398 0.0000000 6.00 c 2.3258627 -1.2130398 0.0000000 6.00 c -3.9499155 -2.4620605 0.0000000 1.00 h 3.9499155 2.4620605 0.0000000 1.00 h -4.1531302 2.1300378 0.0000000 1.00 h 4.1531302 -2.1300378 0.0000000 1.00 h -0.1534742 5.4682498 0.0000000 6.00 c 0.1534742 -5.4682498 0.0000000 6.00 c 1.7043525 6.3254913 0.0000000 1.00 h -1.7043525 -6.3254913 0.0000000 1.00 h -2.1563284 6.9324403 0.0000000 6.00 c 2.1563284 -6.9324403 0.0000000 6.00 c -4.0580480 6.2011820 0.0000000 1.00 h 4.0580480 -6.2011820 0.0000000 1.00 h -2.0155134 8.9694136 0.0000000 1.00 h 2.0155134 -8.9694136 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 16.41 seconds -------------- electronic energy -832.6068209745 nuclear energy 452.8292127404 total energy -379.7776082341 convergence on density 0.0000001556 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005467 0.0005467 -0.0012813 0.0012813 -0.0023368 0.0023368 -0.0011928 0.0011928 e/y 0.0017193 -0.0017193 0.0012643 -0.0012643 -0.0002132 0.0002132 0.0017927 -0.0017927 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0010297 0.0010297 -0.0020646 0.0020646 -0.0012516 0.0012516 0.0015832 -0.0015832 e/y 0.0000321 -0.0000321 -0.0033110 0.0033110 -0.0012729 0.0012729 -0.0001027 0.0001027 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0019765 -0.0019765 -0.0021116 0.0021116 e/y 0.0009141 -0.0009141 -0.0003404 0.0003404 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 15 15 15 -379.77760823 0.00979243 1.00000 1 previous energy -379.77741844 convergence -0.00018979 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1145942 -2.6484542 0.0000000 -0.0005467 0.0017193 0.0000000 2 c 6.0 -0.1145942 2.6484542 0.0000000 0.0005467 -0.0017193 0.0000000 3 c 6.0 -2.2070737 -1.3906671 0.0000000 -0.0012813 0.0012643 0.0000000 4 c 6.0 2.2070737 1.3906671 0.0000000 0.0012813 -0.0012643 0.0000000 5 c 6.0 -2.3258627 1.2130398 0.0000000 -0.0023368 -0.0002132 0.0000000 6 c 6.0 2.3258627 -1.2130398 0.0000000 0.0023368 0.0002132 0.0000000 7 h 1.0 -3.9499155 -2.4620605 0.0000000 -0.0011928 0.0017927 0.0000000 8 h 1.0 3.9499155 2.4620605 0.0000000 0.0011928 -0.0017927 0.0000000 9 h 1.0 -4.1531302 2.1300378 0.0000000 -0.0010297 0.0000321 0.0000000 10 h 1.0 4.1531302 -2.1300378 0.0000000 0.0010297 -0.0000321 0.0000000 11 c 6.0 -0.1534742 5.4682498 0.0000000 -0.0020646 -0.0033110 0.0000000 12 c 6.0 0.1534742 -5.4682498 0.0000000 0.0020646 0.0033110 0.0000000 13 h 1.0 1.7043525 6.3254913 0.0000000 -0.0012516 -0.0012729 0.0000000 14 h 1.0 -1.7043525 -6.3254913 0.0000000 0.0012516 0.0012729 0.0000000 15 c 6.0 -2.1563284 6.9324403 0.0000000 0.0015832 -0.0001027 0.0000000 16 c 6.0 2.1563284 -6.9324403 0.0000000 -0.0015832 0.0001027 0.0000000 17 h 1.0 -4.0580480 6.2011820 0.0000000 0.0019765 0.0009141 0.0000000 18 h 1.0 4.0580480 -6.2011820 0.0000000 -0.0019765 -0.0009141 0.0000000 19 h 1.0 -2.0155134 8.9694136 0.0000000 -0.0021116 -0.0003404 0.0000000 20 h 1.0 2.0155134 -8.9694136 0.0000000 0.0021116 0.0003404 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0033110 ( tolg = 0.0010000 ) previous largest component 0.0030649 ======================================================================================================== commence scf/gradient treatment at 17.09 seconds search 16 ******************* point 16 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1216658 -2.6484510 0.0000000 6.00 c -0.1216658 2.6484510 0.0000000 6.00 c -2.2008407 -1.3949769 0.0000000 6.00 c 2.2008407 1.3949769 0.0000000 6.00 c -2.3262464 1.2071406 0.0000000 6.00 c 2.3262464 -1.2071406 0.0000000 6.00 c -3.9325402 -2.4779767 0.0000000 1.00 h 3.9325402 2.4779767 0.0000000 1.00 h -4.1522045 2.1223625 0.0000000 1.00 h 4.1522045 -2.1223625 0.0000000 1.00 h -0.1554436 5.4700864 0.0000000 6.00 c 0.1554436 -5.4700864 0.0000000 6.00 c 1.7043488 6.3307935 0.0000000 1.00 h -1.7043488 -6.3307935 0.0000000 1.00 h -2.1560041 6.9389302 0.0000000 6.00 c 2.1560041 -6.9389302 0.0000000 6.00 c -4.0635616 6.2156978 0.0000000 1.00 h 4.0635616 -6.2156978 0.0000000 1.00 h -1.9986965 8.9766460 0.0000000 1.00 h 1.9986965 -8.9766460 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 17.47 seconds -------------- electronic energy -832.5864689179 nuclear energy 452.8087051995 total energy -379.7777637184 convergence on density 0.0000000620 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0009221 -0.0009221 -0.0020399 0.0020399 -0.0012951 0.0012951 0.0006762 -0.0006762 e/y 0.0026633 -0.0026633 0.0015341 -0.0015341 -0.0009008 0.0009008 0.0018244 -0.0018244 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0001064 -0.0001064 -0.0016869 0.0016869 0.0000021 -0.0000021 0.0013704 -0.0013704 e/y -0.0001169 0.0001169 -0.0035447 0.0035447 -0.0000917 0.0000917 -0.0003777 0.0003777 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0007773 -0.0007773 -0.0013215 0.0013215 e/y 0.0004540 -0.0004540 0.0005320 -0.0005320 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 16 16 16 -379.77776372 0.00905949 1.00000 1 previous energy -379.77760823 convergence -0.00015548 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1216658 -2.6484510 0.0000000 0.0009221 0.0026633 0.0000000 2 c 6.0 -0.1216658 2.6484510 0.0000000 -0.0009221 -0.0026633 0.0000000 3 c 6.0 -2.2008407 -1.3949769 0.0000000 -0.0020399 0.0015341 0.0000000 4 c 6.0 2.2008407 1.3949769 0.0000000 0.0020399 -0.0015341 0.0000000 5 c 6.0 -2.3262464 1.2071406 0.0000000 -0.0012951 -0.0009008 0.0000000 6 c 6.0 2.3262464 -1.2071406 0.0000000 0.0012951 0.0009008 0.0000000 7 h 1.0 -3.9325402 -2.4779767 0.0000000 0.0006762 0.0018244 0.0000000 8 h 1.0 3.9325402 2.4779767 0.0000000 -0.0006762 -0.0018244 0.0000000 9 h 1.0 -4.1522045 2.1223625 0.0000000 0.0001064 -0.0001169 0.0000000 10 h 1.0 4.1522045 -2.1223625 0.0000000 -0.0001064 0.0001169 0.0000000 11 c 6.0 -0.1554436 5.4700864 0.0000000 -0.0016869 -0.0035447 0.0000000 12 c 6.0 0.1554436 -5.4700864 0.0000000 0.0016869 0.0035447 0.0000000 13 h 1.0 1.7043488 6.3307935 0.0000000 0.0000021 -0.0000917 0.0000000 14 h 1.0 -1.7043488 -6.3307935 0.0000000 -0.0000021 0.0000917 0.0000000 15 c 6.0 -2.1560041 6.9389302 0.0000000 0.0013704 -0.0003777 0.0000000 16 c 6.0 2.1560041 -6.9389302 0.0000000 -0.0013704 0.0003777 0.0000000 17 h 1.0 -4.0635616 6.2156978 0.0000000 0.0007773 0.0004540 0.0000000 18 h 1.0 4.0635616 -6.2156978 0.0000000 -0.0007773 -0.0004540 0.0000000 19 h 1.0 -1.9986965 8.9766460 0.0000000 -0.0013215 0.0005320 0.0000000 20 h 1.0 1.9986965 -8.9766460 0.0000000 0.0013215 -0.0005320 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0035447 ( tolg = 0.0010000 ) previous largest component 0.0033110 ======================================================================================================== commence scf/gradient treatment at 18.15 seconds search 17 ******************* point 17 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1242163 -2.6525840 0.0000000 6.00 c -0.1242163 2.6525840 0.0000000 6.00 c -2.1945992 -1.3990411 0.0000000 6.00 c 2.1945992 1.3990411 0.0000000 6.00 c -2.3257051 1.2041876 0.0000000 6.00 c 2.3257051 -1.2041876 0.0000000 6.00 c -3.9209451 -2.4916814 0.0000000 1.00 h 3.9209451 2.4916814 0.0000000 1.00 h -4.1505012 2.1186437 0.0000000 1.00 h 4.1505012 -2.1186437 0.0000000 1.00 h -0.1549048 5.4760882 0.0000000 6.00 c 0.1549048 -5.4760882 0.0000000 6.00 c 1.7059752 6.3381005 0.0000000 1.00 h -1.7059752 -6.3381005 0.0000000 1.00 h -2.1574421 6.9437440 0.0000000 6.00 c 2.1574421 -6.9437440 0.0000000 6.00 c -4.0682613 6.2224943 0.0000000 1.00 h 4.0682613 -6.2224943 0.0000000 1.00 h -1.9857321 8.9806490 0.0000000 1.00 h 1.9857321 -8.9806490 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 18.54 seconds -------------- electronic energy -832.4535176172 nuclear energy 452.6756447791 total energy -379.7778728381 convergence on density 0.0000001015 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006198 0.0006198 0.0002125 -0.0002125 -0.0019502 0.0019502 0.0009438 -0.0009438 e/y 0.0021438 -0.0021438 0.0009845 -0.0009845 -0.0011891 0.0011891 0.0009102 -0.0009102 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0009972 -0.0009972 -0.0005984 0.0005984 0.0007010 -0.0007010 0.0004420 -0.0004420 e/y -0.0000454 0.0000454 -0.0025896 0.0025896 0.0003553 -0.0003553 -0.0002518 0.0002518 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0003509 0.0003509 -0.0002611 0.0002611 e/y -0.0001384 0.0001384 0.0005726 -0.0005726 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 17 17 17 -379.77787284 0.00669420 1.00000 1 previous energy -379.77776372 convergence -0.00010912 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1242163 -2.6525840 0.0000000 -0.0006198 0.0021438 0.0000000 2 c 6.0 -0.1242163 2.6525840 0.0000000 0.0006198 -0.0021438 0.0000000 3 c 6.0 -2.1945992 -1.3990411 0.0000000 0.0002125 0.0009845 0.0000000 4 c 6.0 2.1945992 1.3990411 0.0000000 -0.0002125 -0.0009845 0.0000000 5 c 6.0 -2.3257051 1.2041876 0.0000000 -0.0019502 -0.0011891 0.0000000 6 c 6.0 2.3257051 -1.2041876 0.0000000 0.0019502 0.0011891 0.0000000 7 h 1.0 -3.9209451 -2.4916814 0.0000000 0.0009438 0.0009102 0.0000000 8 h 1.0 3.9209451 2.4916814 0.0000000 -0.0009438 -0.0009102 0.0000000 9 h 1.0 -4.1505012 2.1186437 0.0000000 0.0009972 -0.0000454 0.0000000 10 h 1.0 4.1505012 -2.1186437 0.0000000 -0.0009972 0.0000454 0.0000000 11 c 6.0 -0.1549048 5.4760882 0.0000000 -0.0005984 -0.0025896 0.0000000 12 c 6.0 0.1549048 -5.4760882 0.0000000 0.0005984 0.0025896 0.0000000 13 h 1.0 1.7059752 6.3381005 0.0000000 0.0007010 0.0003553 0.0000000 14 h 1.0 -1.7059752 -6.3381005 0.0000000 -0.0007010 -0.0003553 0.0000000 15 c 6.0 -2.1574421 6.9437440 0.0000000 0.0004420 -0.0002518 0.0000000 16 c 6.0 2.1574421 -6.9437440 0.0000000 -0.0004420 0.0002518 0.0000000 17 h 1.0 -4.0682613 6.2224943 0.0000000 -0.0003509 -0.0001384 0.0000000 18 h 1.0 4.0682613 -6.2224943 0.0000000 0.0003509 0.0001384 0.0000000 19 h 1.0 -1.9857321 8.9806490 0.0000000 -0.0002611 0.0005726 0.0000000 20 h 1.0 1.9857321 -8.9806490 0.0000000 0.0002611 -0.0005726 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0025896 ( tolg = 0.0010000 ) previous largest component 0.0035447 ======================================================================================================== commence scf/gradient treatment at 19.22 seconds search 18 ******************* point 18 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1256179 -2.6572562 0.0000000 6.00 c -0.1256179 2.6572562 0.0000000 6.00 c -2.1935781 -1.4012340 0.0000000 6.00 c 2.1935781 1.4012340 0.0000000 6.00 c -2.3231845 1.2047424 0.0000000 6.00 c 2.3231845 -1.2047424 0.0000000 6.00 c -3.9182320 -2.4975258 0.0000000 1.00 h 3.9182320 2.4975258 0.0000000 1.00 h -4.1507137 2.1183206 0.0000000 1.00 h 4.1507137 -2.1183206 0.0000000 1.00 h -0.1539079 5.4818463 0.0000000 6.00 c 0.1539079 -5.4818463 0.0000000 6.00 c 1.7070231 6.3419288 0.0000000 1.00 h -1.7070231 -6.3419288 0.0000000 1.00 h -2.1587825 6.9456058 0.0000000 6.00 c 2.1587825 -6.9456058 0.0000000 6.00 c -4.0698606 6.2231378 0.0000000 1.00 h 4.0698606 -6.2231378 0.0000000 1.00 h -1.9810988 8.9812671 0.0000000 1.00 h 1.9810988 -8.9812671 0.0000000 1.00 h ============================================================ -------------- final energies after 10 cycles at 19.59 seconds -------------- electronic energy -832.3090333958 nuclear energy 452.5311185382 total energy -379.7779148576 convergence on density 0.0000000400 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0011250 -0.0011250 -0.0005938 0.0005938 0.0002598 -0.0002598 0.0010174 -0.0010174 e/y 0.0011023 -0.0011023 0.0003615 -0.0003615 -0.0002787 0.0002787 0.0003204 -0.0003204 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0002084 -0.0002084 0.0002479 -0.0002479 0.0005119 -0.0005119 0.0000273 -0.0000273 e/y 0.0004397 -0.0004397 -0.0008378 0.0008378 0.0000682 -0.0000682 -0.0005660 0.0005660 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0007223 0.0007223 0.0003723 -0.0003723 e/y -0.0003825 0.0003825 0.0001188 -0.0001188 e/z 0.0000000 0.0000000 0.0000000 0.0000000 nserch update npts func gnorm alpha icode 18 18 18 -379.77791486 0.00364844 1.00000 1 previous energy -379.77787284 convergence -0.00004202 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1256179 -2.6572562 0.0000000 0.0011250 0.0011023 0.0000000 2 c 6.0 -0.1256179 2.6572562 0.0000000 -0.0011250 -0.0011023 0.0000000 3 c 6.0 -2.1935781 -1.4012340 0.0000000 -0.0005938 0.0003615 0.0000000 4 c 6.0 2.1935781 1.4012340 0.0000000 0.0005938 -0.0003615 0.0000000 5 c 6.0 -2.3231845 1.2047424 0.0000000 0.0002598 -0.0002787 0.0000000 6 c 6.0 2.3231845 -1.2047424 0.0000000 -0.0002598 0.0002787 0.0000000 7 h 1.0 -3.9182320 -2.4975258 0.0000000 0.0010174 0.0003204 0.0000000 8 h 1.0 3.9182320 2.4975258 0.0000000 -0.0010174 -0.0003204 0.0000000 9 h 1.0 -4.1507137 2.1183206 0.0000000 0.0002084 0.0004397 0.0000000 10 h 1.0 4.1507137 -2.1183206 0.0000000 -0.0002084 -0.0004397 0.0000000 11 c 6.0 -0.1539079 5.4818463 0.0000000 0.0002479 -0.0008378 0.0000000 12 c 6.0 0.1539079 -5.4818463 0.0000000 -0.0002479 0.0008378 0.0000000 13 h 1.0 1.7070231 6.3419288 0.0000000 0.0005119 0.0000682 0.0000000 14 h 1.0 -1.7070231 -6.3419288 0.0000000 -0.0005119 -0.0000682 0.0000000 15 c 6.0 -2.1587825 6.9456058 0.0000000 0.0000273 -0.0005660 0.0000000 16 c 6.0 2.1587825 -6.9456058 0.0000000 -0.0000273 0.0005660 0.0000000 17 h 1.0 -4.0698606 6.2231378 0.0000000 -0.0007223 -0.0003825 0.0000000 18 h 1.0 4.0698606 -6.2231378 0.0000000 0.0007223 0.0003825 0.0000000 19 h 1.0 -1.9810988 8.9812671 0.0000000 0.0003723 0.0001188 0.0000000 20 h 1.0 1.9810988 -8.9812671 0.0000000 -0.0003723 -0.0001188 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0011250 ( tolg = 0.0010000 ) previous largest component 0.0025896 ======================================================================================================== commence scf/gradient treatment at 20.27 seconds search 19 ******************* point 19 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1245556 -2.6595773 0.0000000 6.00 c -0.1245556 2.6595773 0.0000000 6.00 c -2.1931523 -1.4019845 0.0000000 6.00 c 2.1931523 1.4019845 0.0000000 6.00 c -2.3230130 1.2053807 0.0000000 6.00 c 2.3230130 -1.2053807 0.0000000 6.00 c -3.9197760 -2.4984794 0.0000000 1.00 h 3.9197760 2.4984794 0.0000000 1.00 h -4.1514004 2.1179676 0.0000000 1.00 h 4.1514004 -2.1179676 0.0000000 1.00 h -0.1539450 5.4839684 0.0000000 6.00 c 0.1539450 -5.4839684 0.0000000 6.00 c 1.7067996 6.3420814 0.0000000 1.00 h -1.7067996 -6.3420814 0.0000000 1.00 h -2.1592939 6.9465435 0.0000000 6.00 c 2.1592939 -6.9465435 0.0000000 6.00 c -4.0693928 6.2232705 0.0000000 1.00 h 4.0693928 -6.2232705 0.0000000 1.00 h -1.9810862 8.9811300 0.0000000 1.00 h 1.9810862 -8.9811300 0.0000000 1.00 h ============================================================ -------------- final energies after 8 cycles at 20.63 seconds -------------- electronic energy -832.2352991671 nuclear energy 452.4573731930 total energy -379.7779259741 convergence on density 0.0000000751 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0001512 0.0001512 0.0005345 -0.0005345 -0.0003615 0.0003615 0.0003321 -0.0003321 e/y 0.0001997 -0.0001997 0.0000145 -0.0000145 -0.0000070 0.0000070 -0.0001673 0.0001673 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0000587 -0.0000587 0.0003281 -0.0003281 0.0001611 -0.0001611 -0.0002118 0.0002118 e/y 0.0004715 -0.0004715 -0.0002314 0.0002314 -0.0003216 0.0003216 -0.0003971 0.0003971 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0004427 0.0004427 0.0004490 -0.0004490 e/y -0.0003219 0.0003219 -0.0003929 0.0003929 e/z 0.0000000 0.0000000 0.0000000 0.0000000 ********************** optimization converged ********************** nserch update npts func gnorm alpha icode 19 19 19 -379.77792597 0.00199607 1.00000 3 previous energy -379.77791486 convergence -0.00001112 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1245556 -2.6595773 0.0000000 -0.0001512 0.0001997 0.0000000 2 c 6.0 -0.1245556 2.6595773 0.0000000 0.0001512 -0.0001997 0.0000000 3 c 6.0 -2.1931523 -1.4019845 0.0000000 0.0005345 0.0000145 0.0000000 4 c 6.0 2.1931523 1.4019845 0.0000000 -0.0005345 -0.0000145 0.0000000 5 c 6.0 -2.3230130 1.2053807 0.0000000 -0.0003615 -0.0000070 0.0000000 6 c 6.0 2.3230130 -1.2053807 0.0000000 0.0003615 0.0000070 0.0000000 7 h 1.0 -3.9197760 -2.4984794 0.0000000 0.0003321 -0.0001673 0.0000000 8 h 1.0 3.9197760 2.4984794 0.0000000 -0.0003321 0.0001673 0.0000000 9 h 1.0 -4.1514004 2.1179676 0.0000000 0.0000587 0.0004715 0.0000000 10 h 1.0 4.1514004 -2.1179676 0.0000000 -0.0000587 -0.0004715 0.0000000 11 c 6.0 -0.1539450 5.4839684 0.0000000 0.0003281 -0.0002314 0.0000000 12 c 6.0 0.1539450 -5.4839684 0.0000000 -0.0003281 0.0002314 0.0000000 13 h 1.0 1.7067996 6.3420814 0.0000000 0.0001611 -0.0003216 0.0000000 14 h 1.0 -1.7067996 -6.3420814 0.0000000 -0.0001611 0.0003216 0.0000000 15 c 6.0 -2.1592939 6.9465435 0.0000000 -0.0002118 -0.0003971 0.0000000 16 c 6.0 2.1592939 -6.9465435 0.0000000 0.0002118 0.0003971 0.0000000 17 h 1.0 -4.0693928 6.2232705 0.0000000 -0.0004427 -0.0003219 0.0000000 18 h 1.0 4.0693928 -6.2232705 0.0000000 0.0004427 0.0003219 0.0000000 19 h 1.0 -1.9810862 8.9811300 0.0000000 0.0004490 -0.0003929 0.0000000 20 h 1.0 1.9810862 -8.9811300 0.0000000 -0.0004490 0.0003929 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0005345 ( tolg = 0.0010000 ) previous largest component 0.0011250 ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6369128 1--6 2.6358874 1-12 2.8245440 2--4 2.6369128 2--5 2.6358874 2-11 2.8245440 3--5 2.6105971 (1.3953943) (1.3948517) (1.4946844) (1.3953943) (1.3948517) (1.4946844) (1.3814686) 3--7 2.0453680 4--6 2.6105971 4--8 2.0453680 5--9 2.0434812 6-10 2.0434812 11-13 2.0490800 11-15 2.4820455 (1.0823622) (1.3814686) (1.0823622) (1.0813638) (1.0813638) (1.0843265) (1.3134420) 12-14 2.0490800 12-16 2.4820455 15-17 2.0424499 15-19 2.0423762 16-18 2.0424499 16-20 2.0423762 (1.0843265) (1.3134420) (1.0808180) (1.0807790) (1.0808180) (1.0807790) =========== bond angles =========== 1--3--5 121.335622 1--3--7 119.098010 1--6--4 120.631851 1--6-10 119.992114 1-12-14 114.161392 1-12-16 126.700829 2--4--6 121.335622 2--4--8 119.098010 2--5--3 120.631851 2--5--9 119.992114 2-11-13 114.161392 2-11-15 126.700829 3--1--6 118.032527 3--1-12 119.080518 3--5--9 119.376034 4--2--5 118.032527 4--2-11 119.080518 4--6-10 119.376034 5--2-11 122.886955 5--3--7 119.566368 6--1-12 122.886955 6--4--8 119.566368 11-15-17 123.155806 11-15-19 121.098940 12-16-18 123.155806 12-16-20 121.098940 13-11-15 119.137779 14-12-16 119.137779 17-15-19 115.745254 18-16-20 115.745254 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ======================================================================================================== divinylbenzene optimisiation ================================================================================ nuclear energy = 452.457373193006 electronic energy = -832.235299167128 total energy = -379.777925974122 ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -11.04064143 -300.4341 2.0000 2 1 -11.04057130 -300.4322 2.0000 3 3 -11.03219747 -300.2043 2.0000 4 1 -11.03219708 -300.2043 2.0000 5 3 -11.02897817 -300.1167 2.0000 6 1 -11.02885333 -300.1133 2.0000 7 3 -11.02833324 -300.0991 2.0000 8 1 -11.02828883 -300.0979 2.0000 9 3 -11.01783281 -299.8134 2.0000 10 1 -11.01783264 -299.8134 2.0000 11 1 -1.10707123 -30.1252 2.0000 12 3 -1.03215996 -28.0868 2.0000 13 1 -0.98852338 -26.8994 2.0000 14 3 -0.96122511 -26.1565 2.0000 15 3 -0.92252845 -25.1035 2.0000 16 1 -0.80670338 -21.9517 2.0000 17 1 -0.77151950 -20.9943 2.0000 18 3 -0.73288464 -19.9430 2.0000 19 1 -0.70706898 -19.2405 2.0000 20 1 -0.63936076 -17.3981 2.0000 21 3 -0.61538548 -16.7457 2.0000 22 3 -0.57769745 -15.7201 2.0000 23 3 -0.56402271 -15.3480 2.0000 24 1 -0.56273692 -15.3130 2.0000 25 3 -0.53285584 -14.4999 2.0000 26 3 -0.50729575 -13.8044 2.0000 27 1 -0.49829125 -13.5593 2.0000 28 2 -0.47760313 -12.9964 2.0000 29 3 -0.44864573 -12.2084 2.0000 30 1 -0.42618767 -11.5973 2.0000 31 1 -0.41820530 -11.3801 2.0000 32 4 -0.38710292 -10.5337 2.0000 33 2 -0.32687504 -8.8948 2.0000 34 4 -0.28582899 -7.7779 2.0000 35 4 -0.23302759 -6.3411 2.0000 36 2 0.20708143 5.6350 0.0000 37 2 0.27319027 7.4340 0.0000 38 4 0.31875590 8.6739 0.0000 39 2 0.40644048 11.0599 0.0000 40 4 0.53794777 14.6384 0.0000 41 1 0.56930196 15.4916 0.0000 42 3 0.58275340 15.8577 0.0000 43 3 0.63342328 17.2365 0.0000 44 1 0.63494463 17.2779 0.0000 45 1 0.68220339 18.5639 0.0000 46 3 0.68383189 18.6082 0.0000 47 3 0.69353162 18.8721 0.0000 48 1 0.72301109 19.6743 0.0000 49 3 0.73297185 19.9454 0.0000 50 1 0.76794213 20.8970 0.0000 51 1 0.82934363 22.5678 0.0000 52 3 0.85438865 23.2493 0.0000 53 1 0.88511779 24.0855 0.0000 54 3 0.91843318 24.9921 0.0000 55 3 0.95000363 25.8512 0.0000 56 1 0.96552870 26.2736 0.0000 57 1 1.02461704 27.8815 0.0000 58 3 1.06901447 29.0896 0.0000 59 1 1.14866891 31.2572 0.0000 60 3 1.16579029 31.7231 0.0000 ======================================================== vectors restored from section 1 ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 21.31 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99267 1.98631 2 1 c s 1.12252 1.02471 3 1 c x 0.95491 1.00763 4 1 c y 0.93600 0.98101 5 1 c z 0.99121 0.99032 6 2 c s 1.99267 1.98631 7 2 c s 1.12252 1.02471 8 2 c x 0.95491 1.00763 9 2 c y 0.93600 0.98101 10 2 c z 0.99121 0.99032 11 3 c s 1.99278 1.98679 12 3 c s 1.13290 1.02115 13 3 c x 0.96933 1.00873 14 3 c y 0.96454 1.01379 15 3 c z 1.00304 1.00335 16 4 c s 1.99278 1.98679 17 4 c s 1.13290 1.02115 18 4 c x 0.96933 1.00873 19 4 c y 0.96454 1.01379 20 4 c z 1.00304 1.00335 21 5 c s 1.99276 1.98675 22 5 c s 1.13115 1.01914 23 5 c x 0.97566 1.01268 24 5 c y 0.96207 1.01337 25 5 c z 1.00208 1.00246 26 6 c s 1.99276 1.98675 27 6 c s 1.13115 1.01914 28 6 c x 0.97566 1.01268 29 6 c y 0.96207 1.01337 30 6 c z 1.00208 1.00246 31 7 h s 0.93883 0.97056 32 8 h s 0.93883 0.97056 33 9 h s 0.93644 0.96814 34 10 h s 0.93644 0.96814 35 11 c s 1.99289 1.98687 36 11 c s 1.13856 1.02577 37 11 c x 0.98951 1.02881 38 11 c y 0.94260 0.98885 39 11 c z 0.99349 0.99292 40 12 c s 1.99289 1.98687 41 12 c s 1.13856 1.02577 42 12 c x 0.98951 1.02881 43 12 c y 0.94260 0.98885 44 12 c z 0.99349 0.99292 45 13 h s 0.93919 0.97104 46 14 h s 0.93919 0.97104 47 15 c s 1.99293 1.98715 48 15 c s 1.14798 1.02059 49 15 c x 0.98745 1.02979 50 15 c y 0.99316 1.02702 51 15 c z 1.01018 1.01096 52 16 c s 1.99293 1.98715 53 16 c s 1.14798 1.02059 54 16 c x 0.98745 1.02979 55 16 c y 0.99316 1.02702 56 16 c z 1.01018 1.01096 57 17 h s 0.93762 0.96712 58 18 h s 0.93762 0.96712 59 19 h s 0.93558 0.96623 60 20 h s 0.93558 0.96623 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 5.99730 5.98998 2 c 6.0 5.99730 5.98998 3 c 6.0 6.06259 6.03381 4 c 6.0 6.06259 6.03381 5 c 6.0 6.06371 6.03439 6 c 6.0 6.06371 6.03439 7 h 1.0 0.93883 0.97056 8 h 1.0 0.93883 0.97056 9 h 1.0 0.93644 0.96814 10 h 1.0 0.93644 0.96814 11 c 6.0 6.05705 6.02322 12 c 6.0 6.05705 6.02322 13 h 1.0 0.93919 0.97104 14 h 1.0 0.93919 0.97104 15 c 6.0 6.13169 6.07551 16 c 6.0 6.13169 6.07551 17 h 1.0 0.93762 0.96712 18 h 1.0 0.93762 0.96712 19 h 1.0 0.93558 0.96623 20 h 1.0 0.93558 0.96623 end of wavefunction analysis at 21.32 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 21.32 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 21.32 seconds *summary of dumpfile on ed3 at block 1 * *current length= 389 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 295 41 * 205 5 273 4 * 206 6 277 4 * 207 7 344 4 * 208 8 348 41 * 209 9 389 1 * 213 13 201 1 * 242 42 336 4 * 244 44 193 7 * 253 53 221 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 281 1 * 467 167 282 13 * 490 51 250 5 * 491 1 61 61 * 492 2 225 25 * 493 15 6 1 * 494 16 343 1 * 495 17 260 13 * 496 18 21 40 * 497 19 255 5 * 499 99 340 3 * 501 21 2 4 * 503 22 206 15 * 504 23 202 4 *summary of vector sections * *section type created: title: * 1 rhf 10:04:46 on Apr 12 divinylbenzene optimisiation file positions lfn block length =================== ed2 1386 1386 ed3 296 296 ed7 67 67 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.05 0.19 0.79 vector generation 0.01 0.05 0.02 0.08 1e-integral evaluation 0.21 0.98 0.23 0.98 2e-integral evaluation 5.35 25.09 6.84 28.65 scf 1.99 9.33 2.56 10.72 1e-integral derivatives 2.08 9.76 2.15 8.98 2e-integral derivatives 11.56 54.22 11.65 48.80 wave-function analysis 0.01 0.05 0.03 0.11 other 0.10 0.47 0.21 0.90 ****************************************************************************** Total 21.32 23.88 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 152412 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.out0000664000175000017500000427066312106006202021717 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/tmp/gamessuk/dvb_gopt.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene optimisiation >>>>> GEOMETRY ANGSTROM >>>>> -0.29126593 -1.36424454 0.00000000 6 C >>>>> -1.32704602 -0.42995272 0.00000000 6 C >>>>> -1.03575481 0.93441021 0.00000000 6 C >>>>> 0.29126593 1.36424454 0.00000000 6 C >>>>> 1.32704602 0.42995272 0.00000000 6 C >>>>> 1.03575481 -0.93441021 0.00000000 6 C >>>>> -2.37312674 -0.76885967 0.00000000 1 H >>>>> -1.85222338 1.67097105 0.00000000 1 H >>>>> 2.37312674 0.76885967 0.00000000 1 H >>>>> 1.85222338 -1.67097105 0.00000000 1 H >>>>> 0.61280896 2.87030233 0.00000000 6 C >>>>> 1.63138838 3.19801551 0.00000000 1 H >>>>> -0.61280896 -2.87030233 0.00000000 6 C >>>>> -1.63138838 -3.19801551 0.00000000 1 H >>>>> -0.38987895 3.78199526 0.00000000 6 C >>>>> -1.41038749 3.46033966 0.00000000 1 H >>>>> -0.16025589 4.82706619 0.00000000 1 H >>>>> 0.38987895 -3.78199526 0.00000000 6 C >>>>> 1.41038749 -3.46033966 0.00000000 1 H >>>>> 0.16025589 -4.82706619 0.00000000 1 H >>>>> END >>>>> BASIS STO3G >>>>> RUNTYPE OPTXYZ >>>>> SCFTYPE RHF >>>>> DFT B3LYP >>>>> IPRINT SCF >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Jul 23 2006 time 10:22:15 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/tmp/gamessuk/dvb_gopt.pun ****************************************************************************************** * * * divinylbenzene optimisiation * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c -0.550413 -2.578048 0.000000 optimise 2 c -2.507753 -0.812493 0.000000 optimise 3 c -1.957293 1.765779 0.000000 optimise 4 c 0.550413 2.578048 0.000000 optimise 5 c 2.507753 0.812493 0.000000 optimise 6 c 1.957293 -1.765779 0.000000 optimise 7 h -4.484559 -1.452934 0.000000 optimise 8 h -3.500195 3.157677 0.000000 optimise 9 h 4.484559 1.452934 0.000000 optimise 10 h 3.500195 -3.157677 0.000000 optimise 11 c 1.158041 5.424085 0.000000 optimise 12 h 3.082877 6.043373 0.000000 optimise 13 c -1.158041 -5.424085 0.000000 optimise 14 h -3.082877 -6.043373 0.000000 optimise 15 c -0.736764 7.146935 0.000000 optimise 16 h -2.665246 6.539094 0.000000 optimise 17 h -0.302840 9.121832 0.000000 optimise 18 c 0.736764 -7.146935 0.000000 optimise 19 h 2.665246 -6.539094 0.000000 optimise 20 h 0.302840 -9.121832 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 0.0000000 -2.6361501 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 2.6361501 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 -1.3181895 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 1.3181895 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.2828377 1.3181894 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2828377 -1.3181894 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.0823536 -2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823536 2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 -4.0823537 2.3572607 0.0000000 1 * * 1s * * * * * * h 1.0 4.0823537 -2.3572607 0.0000000 1 * * 1s * * * * * * c 6.0 0.0000000 5.5463282 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 -5.5463282 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 1.7531081 6.5538615 0.0000000 1 * * 1s * * * * * * h 1.0 -1.7531081 -6.5538615 0.0000000 1 * * 1s * * * * * * c 6.0 -2.2127642 6.8355814 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.2127642 -6.8355814 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -3.9718275 5.8384818 0.0000000 1 * * 1s * * * * * * h 1.0 3.9718275 -5.8384818 0.0000000 1 * * 1s * * * * * * h 1.0 -2.2007505 8.8575525 0.0000000 1 * * 1s * * * * * * h 1.0 2.2007505 -8.8575525 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 70 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 35 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE optxyz * * SCF TYPE rhf * * Molecular orbital starting point atoms * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-7 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-13 * ****************************************************** **************************************************** * PRINT OPTIONS in EFFECT * **************************************************** * complete scf print throughout optimization * **************************************************** ********************************************************** * optimisation options in effect * ********************************************************** * convergence threshold in optimization run 0.001 * ********************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6359758 1--6 2.6359758 1-12 2.9101780 2--4 2.6359758 2--5 2.6359758 2-11 2.9101780 3--5 2.6363789 (1.3948984) (1.3948984) (1.5400000) (1.3948984) (1.3948984) (1.5400000) (1.3951117) 3--7 2.0779621 4--6 2.6363789 4--8 2.0779621 5--9 2.0779621 6-10 2.0779621 11-13 2.0220068 11-15 2.5609567 (1.0996103) (1.3951117) (1.0996103) (1.0996103) (1.0996103) (1.0700000) (1.3552000) 12-14 2.0220068 12-16 2.5609567 15-17 2.0220068 15-19 2.0220068 16-18 2.0220068 16-20 2.0220068 (1.0700000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--3--5 119.999317 1--3--7 119.997812 1--6--4 119.999317 1--6-10 119.997812 1-12-14 119.886525 1-12-16 120.226949 2--4--6 119.999317 2--4--8 119.997812 2--5--3 119.999317 2--5--9 119.997812 2-11-13 119.886525 2-11-15 120.226949 3--1--6 120.001366 3--1-12 119.999317 3--5--9 120.002871 4--2--5 120.001366 4--2-11 119.999317 4--6-10 120.002871 5--2-11 119.999317 5--3--7 120.002872 6--1-12 119.999317 6--4--8 120.002872 11-15-17 120.226946 11-15-19 119.886527 12-16-18 120.226946 12-16-20 119.886527 13-11-15 119.886526 14-12-16 119.886526 17-15-19 119.886527 18-16-20 119.886527 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ********************* geometry optimization ********************* convergence threshold on gradient = 0.00100 maximum number of calculations = 200 restriction distance on coordinates = 0.20000 Updating hessian with BFGS ======================================================================================================== commence scf/gradient treatment at 0.02 seconds search 0 ******************* point 0 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0000000 -2.6361501 0.0000000 6.00 c 0.0000000 2.6361501 0.0000000 6.00 c -2.2828377 -1.3181895 0.0000000 6.00 c 2.2828377 1.3181895 0.0000000 6.00 c -2.2828377 1.3181894 0.0000000 6.00 c 2.2828377 -1.3181894 0.0000000 6.00 c -4.0823536 -2.3572607 0.0000000 1.00 h 4.0823536 2.3572607 0.0000000 1.00 h -4.0823537 2.3572607 0.0000000 1.00 h 4.0823537 -2.3572607 0.0000000 1.00 h 0.0000000 5.5463282 0.0000000 6.00 c 0.0000000 -5.5463282 0.0000000 6.00 c 1.7531081 6.5538615 0.0000000 1.00 h -1.7531081 -6.5538615 0.0000000 1.00 h -2.2127642 6.8355814 0.0000000 6.00 c 2.2127642 -6.8355814 0.0000000 6.00 c -3.9718275 5.8384818 0.0000000 1.00 h 3.9718275 -5.8384818 0.0000000 1.00 h -2.2007505 8.8575525 0.0000000 1.00 h 2.2007505 -8.8575525 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6359758 1--6 2.6359758 1-12 2.9101780 2--4 2.6359758 2--5 2.6359758 2-11 2.9101780 3--5 2.6363789 (1.3948984) (1.3948984) (1.5400000) (1.3948984) (1.3948984) (1.5400000) (1.3951117) 3--7 2.0779621 4--6 2.6363789 4--8 2.0779621 5--9 2.0779621 6-10 2.0779621 11-13 2.0220068 11-15 2.5609567 (1.0996103) (1.3951117) (1.0996103) (1.0996103) (1.0996103) (1.0700000) (1.3552000) 12-14 2.0220068 12-16 2.5609567 15-17 2.0220068 15-19 2.0220068 16-18 2.0220068 16-20 2.0220068 (1.0700000) (1.3552000) (1.0700000) (1.0700000) (1.0700000) (1.0700000) =========== bond angles =========== 1--3--5 119.999317 1--3--7 119.997812 1--6--4 119.999317 1--6-10 119.997812 1-12-14 119.886525 1-12-16 120.226949 2--4--6 119.999317 2--4--8 119.997812 2--5--3 119.999317 2--5--9 119.997812 2-11-13 119.886525 2-11-15 120.226949 3--1--6 120.001366 3--1-12 119.999317 3--5--9 120.002871 4--2--5 120.001366 4--2-11 119.999317 4--6-10 120.002871 5--2-11 119.999317 5--3--7 120.002872 6--1-12 119.999317 6--4--8 120.002872 11-15-17 120.226946 11-15-19 119.886527 12-16-18 120.226946 12-16-20 119.886527 13-11-15 119.886526 14-12-16 119.886526 17-15-19 119.886527 18-16-20 119.886527 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.03 seconds end of 2-electron integral evaluation at 0.26 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 450.571815164183 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.23977003 -832.81158519 -832.81158519 0.03972656 1.000 1.000 0.000000000 2 2 -382.28005040 -832.85186557 -0.04028038 0.01471916 1.000 1.000 0.000000000 3 3 -382.28903419 -832.86084935 -0.00898379 0.00864622 1.000 0.000 0.000000000 4 0 -382.29188596 -832.86370112 -0.00285177 0.00463883 0.000 0.000 0.000042540 5 1 -382.29301137 -832.86482653 -0.00112541 0.00108422 0.000 0.000 0.000004610 6 2 -382.29303457 -832.86484973 -0.00002320 0.00065011 0.000 0.000 0.000000361 7 3 -382.29303926 -832.86485443 -0.00000469 0.00014365 0.000 0.000 0.000000046 8 4 -382.29303968 -832.86485484 -0.00000041 0.00006063 0.000 0.000 0.000000005 9 5 -382.29303972 -832.86485489 -0.00000005 0.00001179 0.000 0.000 0.000000000 10 6 -382.29303973 -832.86485489 0.00000000 0.00000145 0.000 0.000 0.000000000 11 7 -382.29303973 -832.86485489 0.00000000 0.00000030 0.000 0.000 0.000000000 12 8 -382.29303973 -832.86485489 0.00000000 0.00000017 0.000 0.000 0.000000000 13 9 -382.29303973 -832.86485489 0.00000000 0.00000000 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 13 cycles at 32.18 seconds -------------- number of quadrature points 109966 integrated electron count 69.9999195470 relative error -0.11E-05 XC energy -46.8352725343 electronic energy -832.8648548895 nuclear energy 450.5718151642 total energy -382.2930397253 convergence on density 0.0000000312 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0397266 ( 6 50) (*) 0.0397266 ( 6 50) 2 0.0147192 ( 15 54) (*) 0.0147192 ( 15 54) 3 0.0086462 ( 17 48) (*) 0.0086462 ( 17 48) 4 0.0055109 ( 19 48) 0.0046388 ( 19 48) (*) 5 0.0006124 ( 29 43) 0.0010842 ( 29 43) (*) 6 0.0002363 ( 33 39) 0.0006501 ( 33 39) (*) 7 0.0000680 ( 28 39) 0.0001436 ( 35 40) (*) 8 0.0000279 ( 35 38) 0.0000606 ( 35 38) (*) 9 0.0000070 ( 18 49) 0.0000118 ( 35 40) (*) 10 0.0000007 ( 27 58) 0.0000014 ( 27 58) (*) 11 0.0000002 ( 28 37) 0.0000003 ( 28 37) (*) 12 0.0000001 ( 34 40) 0.0000002 ( 34 40) (*) 13 0.0000000 ( 35 38) 0.0000000 ( 27 58) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01895428 -272.6323 2.0000 2 1 -10.01888872 -272.6305 2.0000 3 3 -10.00682083 -272.3021 2.0000 4 1 -10.00679302 -272.3013 2.0000 5 3 -10.00593125 -272.2779 2.0000 6 1 -10.00582064 -272.2749 2.0000 7 3 -10.00528781 -272.2604 2.0000 8 1 -10.00528249 -272.2602 2.0000 9 3 -9.98812002 -271.7932 2.0000 10 1 -9.98811994 -271.7932 2.0000 11 1 -0.81821794 -22.2651 2.0000 12 3 -0.75408636 -20.5199 2.0000 13 1 -0.71840960 -19.5491 2.0000 14 3 -0.70441663 -19.1683 2.0000 15 3 -0.66893497 -18.2028 2.0000 16 1 -0.58713162 -15.9768 2.0000 17 1 -0.56109469 -15.2683 2.0000 18 3 -0.53808323 -14.6421 2.0000 19 1 -0.51385467 -13.9828 2.0000 20 1 -0.46955594 -12.7774 2.0000 21 3 -0.44232358 -12.0364 2.0000 22 3 -0.41326955 -11.2457 2.0000 23 3 -0.40115598 -10.9161 2.0000 24 1 -0.39272915 -10.6868 2.0000 25 3 -0.37541346 -10.2156 2.0000 26 1 -0.35675240 -9.7078 2.0000 27 3 -0.35105834 -9.5529 2.0000 28 2 -0.33009885 -8.9825 2.0000 29 3 -0.31617840 -8.6037 2.0000 30 1 -0.29417226 -8.0049 2.0000 31 1 -0.28529440 -7.7633 2.0000 32 4 -0.26015450 -7.0792 2.0000 33 2 -0.20994226 -5.7129 2.0000 34 4 -0.19773098 -5.3806 2.0000 35 4 -0.15671859 -4.2646 2.0000 36 2 0.04629837 1.2599 0.0000 37 2 0.09035415 2.4587 0.0000 38 4 0.10862697 2.9559 0.0000 39 2 0.17581642 4.7843 0.0000 40 4 0.27893348 7.5902 0.0000 41 1 0.32427462 8.8240 0.0000 42 3 0.34850220 9.4833 0.0000 43 3 0.36362794 9.8949 0.0000 44 1 0.39980909 10.8795 0.0000 45 3 0.41453954 11.2803 0.0000 46 1 0.41553727 11.3075 0.0000 47 3 0.43538258 11.8475 0.0000 48 1 0.45259986 12.3160 0.0000 49 3 0.49217332 13.3928 0.0000 50 1 0.50495881 13.7408 0.0000 51 1 0.54590979 14.8551 0.0000 52 3 0.56937727 15.4937 0.0000 53 1 0.58662757 15.9631 0.0000 54 3 0.61051659 16.6132 0.0000 55 3 0.64446209 17.5369 0.0000 56 1 0.65877546 17.9264 0.0000 57 1 0.67823468 18.4559 0.0000 58 3 0.71407943 19.4313 0.0000 59 1 0.79672163 21.6801 0.0000 60 3 0.81787049 22.2556 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01895428 -272.6323 1 2.000000 1 bu 2 2 - 2 1 ag -10.01888872 -272.6305 1 2.000000 1 ag 3 3 - 3 2 bu -10.00682083 -272.3021 1 2.000000 2 bu 4 4 - 4 2 ag -10.00679302 -272.3013 1 2.000000 2 ag 5 5 - 5 3 bu -10.00593125 -272.2779 1 2.000000 3 bu 6 6 - 6 3 ag -10.00582064 -272.2749 1 2.000000 3 ag 7 7 - 7 4 bu -10.00528781 -272.2604 1 2.000000 4 bu 8 8 - 8 4 ag -10.00528249 -272.2602 1 2.000000 4 ag 9 9 - 10 1 e? -9.98812002 -271.7932 2 4.000000 5 ag 5 bu 10 11 - 11 6 ag -0.81821794 -22.2651 1 2.000000 6 ag 11 12 - 12 6 bu -0.75408636 -20.5199 1 2.000000 6 bu 12 13 - 13 7 ag -0.71840960 -19.5491 1 2.000000 7 ag 13 14 - 14 7 bu -0.70441663 -19.1683 1 2.000000 7 bu 14 15 - 15 8 bu -0.66893497 -18.2028 1 2.000000 8 bu 15 16 - 16 8 ag -0.58713162 -15.9768 1 2.000000 8 ag 16 17 - 17 9 ag -0.56109469 -15.2683 1 2.000000 9 ag 17 18 - 18 9 bu -0.53808323 -14.6421 1 2.000000 9 bu 18 19 - 19 10 ag -0.51385467 -13.9828 1 2.000000 10 ag 19 20 - 20 11 ag -0.46955594 -12.7774 1 2.000000 11 ag 20 21 - 21 10 bu -0.44232358 -12.0364 1 2.000000 10 bu 21 22 - 22 11 bu -0.41326955 -11.2457 1 2.000000 11 bu 22 23 - 23 12 bu -0.40115598 -10.9161 1 2.000000 12 bu 23 24 - 24 12 ag -0.39272915 -10.6868 1 2.000000 12 ag 24 25 - 25 13 bu -0.37541346 -10.2156 1 2.000000 13 bu 25 26 - 26 13 ag -0.35675240 -9.7078 1 2.000000 13 ag 26 27 - 27 14 bu -0.35105834 -9.5529 1 2.000000 14 bu 27 28 - 28 1 au -0.33009885 -8.9825 1 2.000000 1 au 28 29 - 29 15 bu -0.31617840 -8.6037 1 2.000000 15 bu 29 30 - 30 14 ag -0.29417226 -8.0049 1 2.000000 14 ag 30 31 - 31 15 ag -0.28529440 -7.7633 1 2.000000 15 ag 31 32 - 32 1 bg -0.26015450 -7.0792 1 2.000000 1 bg 32 33 - 33 2 au -0.20994226 -5.7129 1 2.000000 2 au 33 34 - 34 2 bg -0.19773098 -5.3806 1 2.000000 2 bg 34 35 - 35 3 bg -0.15671859 -4.2646 1 2.000000 3 bg 35 36 - 36 3 au 0.04629837 1.2599 1 0.000000 3 au 36 37 - 37 4 au 0.09035415 2.4587 1 0.000000 4 au 37 38 - 38 4 bg 0.10862697 2.9559 1 0.000000 4 bg 38 39 - 39 5 au 0.17581642 4.7843 1 0.000000 5 au 39 40 - 40 5 bg 0.27893348 7.5902 1 0.000000 5 bg 40 41 - 41 16 ag 0.32427462 8.8240 1 0.000000 16 ag 41 42 - 42 16 bu 0.34850220 9.4833 1 0.000000 16 bu 42 43 - 43 17 bu 0.36362794 9.8949 1 0.000000 17 bu 43 44 - 44 17 ag 0.39980909 10.8795 1 0.000000 17 ag 44 45 - 45 18 bu 0.41453954 11.2803 1 0.000000 18 bu 45 46 - 46 18 ag 0.41553727 11.3075 1 0.000000 18 ag 46 47 - 47 19 bu 0.43538258 11.8475 1 0.000000 19 bu 47 48 - 48 19 ag 0.45259986 12.3160 1 0.000000 19 ag 48 49 - 49 20 bu 0.49217332 13.3928 1 0.000000 20 bu 49 50 - 50 20 ag 0.50495881 13.7408 1 0.000000 20 ag 50 51 - 51 21 ag 0.54590979 14.8551 1 0.000000 21 ag 51 52 - 52 21 bu 0.56937727 15.4937 1 0.000000 21 bu 52 53 - 53 22 ag 0.58662757 15.9631 1 0.000000 22 ag 53 54 - 54 22 bu 0.61051659 16.6132 1 0.000000 22 bu 54 55 - 55 23 bu 0.64446209 17.5369 1 0.000000 23 bu 55 56 - 56 23 ag 0.65877546 17.9264 1 0.000000 23 ag 56 57 - 57 24 ag 0.67823468 18.4559 1 0.000000 24 ag 57 58 - 58 24 bu 0.71407943 19.4313 1 0.000000 24 bu 58 59 - 59 25 ag 0.79672163 21.6801 1 0.000000 25 ag 59 60 - 60 25 bu 0.81787049 22.2556 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0190 -10.0189 -10.0068 -10.0068 -10.0059 -10.0058 -10.0053 -10.0053 -9.9881 -9.9881 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6994 0.6994 0.0244 -0.0104 -0.0096 0.0240 0.0270 -0.0292 -0.0005 -0.0005 2 1 c s 0.0318 0.0316 -0.0080 0.0027 0.0034 -0.0071 -0.0041 0.0045 -0.0002 -0.0002 3 1 c x 0.0000 0.0000 0.0021 -0.0052 0.0049 -0.0019 -0.0001 0.0002 0.0000 0.0000 4 1 c y 0.0015 0.0011 -0.0031 0.0012 0.0014 -0.0033 0.0040 -0.0037 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6994 0.6994 -0.0244 -0.0104 0.0096 0.0240 -0.0270 -0.0292 0.0005 -0.0005 7 2 c s -0.0318 0.0316 0.0080 0.0027 -0.0034 -0.0071 0.0041 0.0045 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-0.0770 -0.0791 -0.0992 0.0194 0.0691 0.0000 -0.0400 -0.0219 18 4 c x -0.0488 -0.1665 -0.2309 0.0008 0.2335 0.1211 -0.0973 0.0000 0.0780 0.2730 19 4 c y 0.1790 -0.0733 0.0857 0.1050 0.2354 0.1049 0.1783 0.0000 -0.0124 -0.0735 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3028 0.0000 0.0000 21 5 c s -0.0390 0.0341 0.0399 -0.0176 -0.0094 -0.0001 -0.0090 0.0000 0.0154 -0.0082 22 5 c s 0.1261 -0.1212 -0.1329 0.0665 0.0258 0.0015 0.0306 0.0000 -0.0497 0.0177 23 5 c x -0.0429 0.2576 -0.1537 -0.0606 0.1758 0.0327 -0.0886 0.0000 -0.1547 0.2806 24 5 c y -0.1288 -0.0589 -0.1493 0.1501 -0.2419 0.1105 -0.1596 0.0000 0.0398 -0.0234 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3033 0.0000 0.0000 26 6 c s 0.0390 -0.0341 -0.0399 -0.0176 0.0094 -0.0001 0.0090 0.0000 -0.0154 -0.0082 27 6 c s -0.1261 0.1212 0.1329 0.0665 -0.0258 0.0015 -0.0306 0.0000 0.0497 0.0177 28 6 c x -0.0429 0.2576 -0.1537 0.0606 0.1758 -0.0327 -0.0886 0.0000 -0.1547 -0.2806 29 6 c y -0.1288 -0.0589 -0.1493 -0.1501 -0.2419 -0.1105 -0.1596 0.0000 0.0398 0.0234 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3033 0.0000 0.0000 31 7 h s -0.0635 0.2109 0.1649 0.0090 -0.2271 0.1399 -0.0303 0.0000 -0.0281 0.2203 32 8 h s 0.0635 -0.2109 -0.1649 0.0090 0.2271 0.1399 0.0303 0.0000 0.0281 0.2203 33 9 h s 0.0205 -0.2723 0.0087 0.1220 -0.2146 -0.0272 0.0014 0.0000 0.0828 -0.2667 34 10 h s -0.0205 0.2723 -0.0087 0.1220 0.2146 -0.0272 -0.0014 0.0000 -0.0828 -0.2667 35 11 c s 0.0235 0.0105 0.0009 0.0303 0.0012 0.0115 -0.0042 0.0000 -0.0057 -0.0014 36 11 c s -0.0739 -0.0325 0.0056 -0.0909 -0.0001 -0.0481 -0.0010 0.0000 0.0272 0.0118 37 11 c x 0.1725 -0.0528 0.0769 0.2605 -0.0009 -0.2258 -0.2957 0.0000 -0.0827 0.1020 38 11 c y 0.1404 -0.0273 -0.1561 -0.0265 -0.1148 -0.0073 0.1009 0.0000 -0.2592 -0.0425 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1516 0.0000 0.0000 40 12 c s -0.0235 -0.0105 -0.0009 0.0303 -0.0012 0.0115 0.0042 0.0000 0.0057 -0.0014 41 12 c s 0.0739 0.0325 -0.0056 -0.0909 0.0001 -0.0481 0.0010 0.0000 -0.0272 0.0118 42 12 c x 0.1725 -0.0528 0.0769 -0.2605 -0.0009 0.2258 -0.2957 0.0000 -0.0827 -0.1020 43 12 c y 0.1404 -0.0273 -0.1561 0.0265 -0.1148 0.0073 0.1009 0.0000 -0.2592 0.0425 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1516 0.0000 0.0000 45 13 h s 0.1289 -0.0744 -0.0131 0.1334 -0.0426 -0.2089 -0.1974 0.0000 -0.1977 0.1001 46 14 h s -0.1289 0.0744 0.0131 0.1334 0.0426 -0.2089 0.1974 0.0000 0.1977 0.1001 47 15 c s -0.0134 -0.0137 -0.0052 0.0075 -0.0095 -0.0080 -0.0200 0.0000 0.0062 0.0050 48 15 c s 0.0482 0.0460 0.0259 -0.0131 0.0375 0.0203 0.0558 0.0000 -0.0181 -0.0123 49 15 c x 0.0139 0.0481 -0.1940 -0.1264 -0.1054 0.2689 0.2652 0.0000 0.0865 -0.1420 50 15 c y 0.2590 0.1073 -0.0634 0.3136 -0.0450 0.1512 -0.1352 0.0000 0.2251 0.0077 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0811 0.0000 0.0000 52 16 c s 0.0134 0.0137 0.0052 0.0075 0.0095 -0.0080 0.0200 0.0000 -0.0062 0.0050 53 16 c s -0.0482 -0.0460 -0.0259 -0.0131 -0.0375 0.0203 -0.0558 0.0000 0.0181 -0.0123 54 16 c x 0.0139 0.0481 -0.1940 0.1264 -0.1054 -0.2689 0.2652 0.0000 0.0865 0.1420 55 16 c y 0.2590 0.1073 -0.0634 -0.3136 -0.0450 -0.1512 -0.1352 0.0000 0.2251 -0.0077 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0811 0.0000 0.0000 57 17 h s -0.0801 -0.0920 0.1692 -0.0190 0.0791 -0.2792 -0.1343 0.0000 -0.1981 0.0752 58 18 h s 0.0801 0.0920 -0.1692 -0.0190 -0.0791 -0.2792 0.1343 0.0000 0.1981 0.0752 59 19 h s 0.2101 0.1064 -0.0417 0.2557 -0.0217 0.1541 -0.0972 0.0000 0.2283 0.0014 60 20 h s -0.2101 -0.1064 0.0417 0.2557 0.0217 0.1541 0.0972 0.0000 -0.2283 0.0014 -0.2853 -0.2602 -0.2099 -0.1977 -0.1567 0.0463 0.0904 0.1086 0.1758 0.2789 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.2871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 0.3578 -0.0125 -0.0178 -0.3768 -0.4322 0.0389 0.0152 0.5080 0.5481 6 2 c s -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.2871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3578 -0.0125 0.0178 0.3768 -0.4322 0.0389 -0.0152 0.5080 -0.5481 11 3 c s -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1374 -0.1627 -0.4691 -0.2028 0.2183 -0.5878 -0.2100 -0.1836 -0.4810 16 4 c s -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1374 -0.1627 0.4691 0.2028 0.2183 -0.5878 0.2100 -0.1836 0.4810 21 5 c s -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.2670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1495 -0.1553 -0.4511 0.2369 0.2832 0.5497 0.2011 -0.2159 0.4828 26 6 c s -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.2670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1495 -0.1553 0.4511 -0.2369 0.2832 0.5497 -0.2011 -0.2159 -0.4828 31 7 h s -0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.1059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3646 0.4223 0.0007 -0.2441 -0.2848 -0.0001 -0.5361 -0.5105 0.2516 40 12 c s -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.1059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3646 0.4223 -0.0007 0.2441 -0.2848 -0.0001 0.5361 -0.5105 -0.2516 45 13 h s -0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2685 0.4260 -0.0133 -0.3952 0.4544 -0.0223 0.5318 0.3652 -0.1307 52 16 c s 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2685 0.4260 0.0133 0.3952 0.4544 -0.0223 -0.5318 0.3652 0.1307 57 17 h s -0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 32.19 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 32.19 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0048232 -0.0048232 0.0204812 -0.0204812 0.0195522 -0.0195522 -0.0013825 0.0013825 e/y 0.0543665 -0.0543665 -0.0039819 0.0039819 0.0063623 -0.0063623 -0.0002009 0.0002009 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0022189 0.0022189 0.0484361 -0.0484361 -0.0245526 0.0245526 -0.0414353 0.0414353 e/y 0.0043799 -0.0043799 0.0274127 -0.0274127 -0.0071854 0.0071854 0.0142159 -0.0142159 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0202585 -0.0202585 0.0051603 -0.0051603 e/y 0.0023586 -0.0023586 -0.0220617 0.0220617 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 43.30 seconds nserch update npts func gnorm alpha icode 0 0 0 -382.29303973 0.14466099 0.00000 2 previous energy 0.00000000 convergence -382.29303973 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0000000 -2.6361501 0.0000000 0.0048232 0.0543665 0.0000000 2 c 6.0 0.0000000 2.6361501 0.0000000 -0.0048232 -0.0543665 0.0000000 3 c 6.0 -2.2828377 -1.3181895 0.0000000 0.0204812 -0.0039819 0.0000000 4 c 6.0 2.2828377 1.3181895 0.0000000 -0.0204812 0.0039819 0.0000000 5 c 6.0 -2.2828377 1.3181894 0.0000000 0.0195522 0.0063623 0.0000000 6 c 6.0 2.2828377 -1.3181894 0.0000000 -0.0195522 -0.0063623 0.0000000 7 h 1.0 -4.0823536 -2.3572607 0.0000000 -0.0013825 -0.0002009 0.0000000 8 h 1.0 4.0823536 2.3572607 0.0000000 0.0013825 0.0002009 0.0000000 9 h 1.0 -4.0823537 2.3572607 0.0000000 -0.0022189 0.0043799 0.0000000 10 h 1.0 4.0823537 -2.3572607 0.0000000 0.0022189 -0.0043799 0.0000000 11 c 6.0 0.0000000 5.5463282 0.0000000 0.0484361 0.0274127 0.0000000 12 c 6.0 0.0000000 -5.5463282 0.0000000 -0.0484361 -0.0274127 0.0000000 13 h 1.0 1.7531081 6.5538615 0.0000000 -0.0245526 -0.0071854 0.0000000 14 h 1.0 -1.7531081 -6.5538615 0.0000000 0.0245526 0.0071854 0.0000000 15 c 6.0 -2.2127642 6.8355814 0.0000000 -0.0414353 0.0142159 0.0000000 16 c 6.0 2.2127642 -6.8355814 0.0000000 0.0414353 -0.0142159 0.0000000 17 h 1.0 -3.9718275 5.8384818 0.0000000 0.0202585 0.0023586 0.0000000 18 h 1.0 3.9718275 -5.8384818 0.0000000 -0.0202585 -0.0023586 0.0000000 19 h 1.0 -2.2007505 8.8575525 0.0000000 0.0051603 -0.0220617 0.0000000 20 h 1.0 2.2007505 -8.8575525 0.0000000 -0.0051603 0.0220617 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0543665 ( tolg = 0.0010000 ) previous largest component 0.0000000 ======================================================================================================== commence scf/gradient treatment at 43.31 seconds search 1 ******************* point 1 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0048232 -2.6905167 0.0000000 6.00 c 0.0048232 2.6905167 0.0000000 6.00 c -2.3033189 -1.3142075 0.0000000 6.00 c 2.3033189 1.3142075 0.0000000 6.00 c -2.3023899 1.3118272 0.0000000 6.00 c 2.3023899 -1.3118272 0.0000000 6.00 c -4.0809711 -2.3570599 0.0000000 1.00 h 4.0809711 2.3570599 0.0000000 1.00 h -4.0801348 2.3528808 0.0000000 1.00 h 4.0801348 -2.3528808 0.0000000 1.00 h -0.0484361 5.5189155 0.0000000 6.00 c 0.0484361 -5.5189155 0.0000000 6.00 c 1.7776607 6.5610468 0.0000000 1.00 h -1.7776607 -6.5610468 0.0000000 1.00 h -2.1713289 6.8213654 0.0000000 6.00 c 2.1713289 -6.8213654 0.0000000 6.00 c -3.9920860 5.8361231 0.0000000 1.00 h 3.9920860 -5.8361231 0.0000000 1.00 h -2.2059108 8.8796142 0.0000000 1.00 h 2.2059108 -8.8796142 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6790501 1--6 2.6877531 1-12 2.8289002 2--4 2.6790501 2--5 2.6877531 2-11 2.8289002 3--5 2.6260349 (1.4176924) (1.4222978) (1.4969896) (1.4176924) (1.4222978) (1.4969896) (1.3896379) 3--7 2.0609678 4--6 2.6260349 4--8 2.0609678 5--9 2.0601383 6-10 2.0601383 11-13 2.1025383 11-15 2.4905922 (1.0906173) (1.3896379) (1.0906173) (1.0901783) (1.0901783) (1.1126154) (1.3179647) 12-14 2.1025383 12-16 2.4905922 15-17 2.0702316 15-19 2.0585393 16-18 2.0702316 16-20 2.0585393 (1.1126154) (1.3179647) (1.0955195) (1.0893321) (1.0955195) (1.0893321) =========== bond angles =========== 1--3--5 120.892352 1--3--7 118.689537 1--6--4 120.880961 1--6-10 118.785921 1-12-14 118.634119 1-12-16 122.608961 2--4--6 120.892352 2--4--8 118.689537 2--5--3 120.880961 2--5--9 118.785921 2-11-13 118.634119 2-11-15 122.608961 3--1--6 118.226688 3--1-12 121.991384 3--5--9 120.333118 4--2--5 118.226688 4--2-11 121.991384 4--6-10 120.333118 5--2-11 119.781928 5--3--7 120.418111 6--1-12 119.781928 6--4--8 120.418111 11-15-17 120.051236 11-15-19 122.492771 12-16-18 120.051236 12-16-20 122.492771 13-11-15 118.756920 14-12-16 118.756920 17-15-19 117.455993 18-16-20 117.455993 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 -180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 43.32 seconds end of 2-electron integral evaluation at 43.55 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 450.594472563733 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.29888001 -832.89335257 -832.89335257 0.00548943 1.000 1.000 0.000000000 2 2 -382.29974199 -832.89421455 -0.00086198 0.00292676 1.000 1.000 0.000000000 3 3 -382.29999767 -832.89447023 -0.00025568 0.00221723 1.000 0.000 0.000000000 4 0 -382.30010113 -832.89457369 -0.00010346 0.00167679 0.000 0.000 0.000008658 5 1 -382.30019961 -832.89467217 -0.00009848 0.00018036 0.000 0.000 0.000000318 6 2 -382.30019998 -832.89467254 -0.00000037 0.00015259 0.000 0.000 0.000000020 7 3 -382.30020035 -832.89467291 -0.00000037 0.00002733 0.000 0.000 0.000000001 8 4 -382.30020036 -832.89467292 -0.00000001 0.00000324 0.000 0.000 0.000000000 9 5 -382.30020036 -832.89467292 0.00000000 0.00000101 0.000 0.000 0.000000000 10 6 -382.30020036 -832.89467292 0.00000000 0.00000046 0.000 0.000 0.000000000 11 7 -382.30020036 -832.89467292 0.00000000 0.00000007 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 11 cycles at 70.47 seconds -------------- number of quadrature points 109974 integrated electron count 69.9998379188 relative error -0.23E-05 XC energy -46.8277444392 electronic energy -832.8946729243 nuclear energy 450.5944725637 total energy -382.3002003605 convergence on density 0.0000000928 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0054894 ( 7 58) (*) 0.0054894 ( 7 58) 2 0.0029268 ( 32 38) (*) 0.0029268 ( 32 38) 3 0.0022172 ( 35 38) (*) 0.0022172 ( 35 38) 4 0.0018044 ( 35 38) 0.0016768 ( 35 38) (*) 5 0.0001747 ( 35 38) 0.0001804 ( 35 38) (*) 6 0.0000731 ( 28 36) 0.0001526 ( 35 40) (*) 7 0.0000124 ( 35 40) 0.0000273 ( 35 40) (*) 8 0.0000017 ( 31 53) 0.0000032 ( 35 38) (*) 9 0.0000006 ( 28 37) 0.0000010 ( 28 37) (*) 10 0.0000002 ( 28 37) 0.0000005 ( 28 37) (*) 11 0.0000000 ( 35 38) 0.0000001 ( 34 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01931019 -272.6420 2.0000 2 1 -10.01925805 -272.6405 2.0000 3 3 -10.00818264 -272.3392 2.0000 4 1 -10.00818150 -272.3391 2.0000 5 3 -10.00653050 -272.2942 2.0000 6 1 -10.00649308 -272.2932 2.0000 7 3 -10.00515154 -272.2567 2.0000 8 1 -10.00504823 -272.2539 2.0000 9 3 -9.99075610 -271.8650 2.0000 10 1 -9.99075601 -271.8650 2.0000 11 1 -0.81299405 -22.1229 2.0000 12 3 -0.76059718 -20.6971 2.0000 13 1 -0.72542301 -19.7400 2.0000 14 3 -0.70368230 -19.1484 2.0000 15 3 -0.66744747 -18.1623 2.0000 16 1 -0.58748226 -15.9864 2.0000 17 1 -0.56106332 -15.2675 2.0000 18 3 -0.53106350 -14.4511 2.0000 19 1 -0.50863753 -13.8409 2.0000 20 1 -0.46564425 -12.6709 2.0000 21 3 -0.44472271 -12.1016 2.0000 22 3 -0.41247982 -11.2243 2.0000 23 3 -0.39814225 -10.8341 2.0000 24 1 -0.39738586 -10.8135 2.0000 25 3 -0.37671942 -10.2512 2.0000 26 3 -0.35293114 -9.6038 2.0000 27 1 -0.34683397 -9.4379 2.0000 28 2 -0.32715924 -8.9025 2.0000 29 3 -0.30900440 -8.4085 2.0000 30 1 -0.29758826 -8.0979 2.0000 31 1 -0.28376769 -7.7218 2.0000 32 4 -0.26761890 -7.2824 2.0000 33 2 -0.21796549 -5.9312 2.0000 34 4 -0.19809805 -5.3906 2.0000 35 4 -0.15367554 -4.1818 2.0000 36 2 0.04058267 1.1043 0.0000 37 2 0.09324164 2.5373 0.0000 38 4 0.11693863 3.1821 0.0000 39 2 0.18600905 5.0616 0.0000 40 4 0.27608707 7.5128 0.0000 41 3 0.33218108 9.0392 0.0000 42 1 0.34056324 9.2673 0.0000 43 1 0.36967509 10.0595 0.0000 44 3 0.38655620 10.5188 0.0000 45 3 0.40291587 10.9640 0.0000 46 1 0.40529177 11.0287 0.0000 47 3 0.42497709 11.5643 0.0000 48 1 0.44630334 12.1447 0.0000 49 3 0.47990332 13.0590 0.0000 50 1 0.49579242 13.4913 0.0000 51 1 0.52420591 14.2645 0.0000 52 3 0.55626649 15.1369 0.0000 53 1 0.59693984 16.2437 0.0000 54 3 0.61259823 16.6698 0.0000 55 3 0.63429800 17.2603 0.0000 56 1 0.66606542 18.1247 0.0000 57 1 0.69755431 18.9816 0.0000 58 3 0.74626219 20.3070 0.0000 59 1 0.79416342 21.6105 0.0000 60 3 0.80747182 21.9726 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01931019 -272.6420 1 2.000000 1 bu 2 2 - 2 1 ag -10.01925805 -272.6405 1 2.000000 1 ag 3 3 - 4 1 e? -10.00818264 -272.3392 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00653050 -272.2942 1 2.000000 3 bu 5 6 - 6 3 ag -10.00649308 -272.2932 1 2.000000 3 ag 6 7 - 7 4 bu -10.00515154 -272.2567 1 2.000000 4 bu 7 8 - 8 4 ag -10.00504823 -272.2539 1 2.000000 4 ag 8 9 - 10 2 e? -9.99075610 -271.8650 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81299405 -22.1229 1 2.000000 6 ag 10 12 - 12 6 bu -0.76059718 -20.6971 1 2.000000 6 bu 11 13 - 13 7 ag -0.72542301 -19.7400 1 2.000000 7 ag 12 14 - 14 7 bu -0.70368230 -19.1484 1 2.000000 7 bu 13 15 - 15 8 bu -0.66744747 -18.1623 1 2.000000 8 bu 14 16 - 16 8 ag -0.58748226 -15.9864 1 2.000000 8 ag 15 17 - 17 9 ag -0.56106332 -15.2675 1 2.000000 9 ag 16 18 - 18 9 bu -0.53106350 -14.4511 1 2.000000 9 bu 17 19 - 19 10 ag -0.50863753 -13.8409 1 2.000000 10 ag 18 20 - 20 11 ag -0.46564425 -12.6709 1 2.000000 11 ag 19 21 - 21 10 bu -0.44472271 -12.1016 1 2.000000 10 bu 20 22 - 22 11 bu -0.41247982 -11.2243 1 2.000000 11 bu 21 23 - 23 12 bu -0.39814225 -10.8341 1 2.000000 12 bu 22 24 - 24 12 ag -0.39738586 -10.8135 1 2.000000 12 ag 23 25 - 25 13 bu -0.37671942 -10.2512 1 2.000000 13 bu 24 26 - 26 14 bu -0.35293114 -9.6038 1 2.000000 14 bu 25 27 - 27 13 ag -0.34683397 -9.4379 1 2.000000 13 ag 26 28 - 28 1 au -0.32715924 -8.9025 1 2.000000 1 au 27 29 - 29 15 bu -0.30900440 -8.4085 1 2.000000 15 bu 28 30 - 30 14 ag -0.29758826 -8.0979 1 2.000000 14 ag 29 31 - 31 15 ag -0.28376769 -7.7218 1 2.000000 15 ag 30 32 - 32 1 bg -0.26761890 -7.2824 1 2.000000 1 bg 31 33 - 33 2 au -0.21796549 -5.9312 1 2.000000 2 au 32 34 - 34 2 bg -0.19809805 -5.3906 1 2.000000 2 bg 33 35 - 35 3 bg -0.15367554 -4.1818 1 2.000000 3 bg 34 36 - 36 3 au 0.04058267 1.1043 1 0.000000 3 au 35 37 - 37 4 au 0.09324164 2.5373 1 0.000000 4 au 36 38 - 38 4 bg 0.11693863 3.1821 1 0.000000 4 bg 37 39 - 39 5 au 0.18600905 5.0616 1 0.000000 5 au 38 40 - 40 5 bg 0.27608707 7.5128 1 0.000000 5 bg 39 41 - 41 16 bu 0.33218108 9.0392 1 0.000000 16 bu 40 42 - 42 16 ag 0.34056324 9.2673 1 0.000000 16 ag 41 43 - 43 17 ag 0.36967509 10.0595 1 0.000000 17 ag 42 44 - 44 17 bu 0.38655620 10.5188 1 0.000000 17 bu 43 45 - 45 18 bu 0.40291587 10.9640 1 0.000000 18 bu 44 46 - 46 18 ag 0.40529177 11.0287 1 0.000000 18 ag 45 47 - 47 19 bu 0.42497709 11.5643 1 0.000000 19 bu 46 48 - 48 19 ag 0.44630334 12.1447 1 0.000000 19 ag 47 49 - 49 20 bu 0.47990332 13.0590 1 0.000000 20 bu 48 50 - 50 20 ag 0.49579242 13.4913 1 0.000000 20 ag 49 51 - 51 21 ag 0.52420591 14.2645 1 0.000000 21 ag 50 52 - 52 21 bu 0.55626649 15.1369 1 0.000000 21 bu 51 53 - 53 22 ag 0.59693984 16.2437 1 0.000000 22 ag 52 54 - 54 22 bu 0.61259823 16.6698 1 0.000000 22 bu 53 55 - 55 23 bu 0.63429800 17.2603 1 0.000000 23 bu 54 56 - 56 23 ag 0.66606542 18.1247 1 0.000000 23 ag 55 57 - 57 24 ag 0.69755431 18.9816 1 0.000000 24 ag 56 58 - 58 24 bu 0.74626219 20.3070 1 0.000000 24 bu 57 59 - 59 25 ag 0.79416342 21.6105 1 0.000000 25 ag 58 60 - 60 25 bu 0.80747182 21.9726 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0193 -10.0193 -10.0082 -10.0082 -10.0065 -10.0065 -10.0052 -10.0050 -9.9908 -9.9908 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6992 -0.6991 0.0307 -0.0309 -0.0249 0.0160 -0.0146 -0.0253 -0.0004 -0.0004 2 1 c s 0.0316 -0.0314 -0.0041 0.0040 0.0069 -0.0038 0.0044 0.0065 -0.0002 -0.0002 3 1 c x 0.0000 0.0000 -0.0002 0.0002 -0.0028 0.0046 0.0044 0.0027 0.0000 0.0000 4 1 c y 0.0009 -0.0006 0.0042 -0.0042 0.0028 -0.0015 0.0018 0.0027 0.0001 0.0001 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6992 -0.6991 -0.0307 -0.0309 0.0249 0.0160 0.0146 -0.0253 0.0004 -0.0004 7 2 c s -0.0316 -0.0314 0.0041 0.0040 -0.0069 -0.0038 -0.0044 0.0065 0.0002 -0.0002 8 2 c x 0.0000 0.0000 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-0.0063 0.0012 0.0016 0.0000 0.0000 33 9 h s -0.0004 -0.0002 0.0001 0.0001 -0.0016 0.0017 -0.0062 0.0063 0.0003 -0.0003 34 10 h s 0.0004 -0.0002 -0.0001 0.0001 0.0016 0.0017 0.0062 0.0063 -0.0003 -0.0003 35 11 c s 0.0300 0.0304 -0.6998 -0.6997 0.0065 0.0082 0.0034 -0.0090 0.0046 -0.0046 36 11 c s 0.0069 0.0069 -0.0310 -0.0310 0.0004 0.0003 0.0003 -0.0004 -0.0075 0.0075 37 11 c x 0.0000 0.0000 0.0016 0.0016 0.0000 0.0001 0.0000 0.0001 0.0040 -0.0040 38 11 c y -0.0041 -0.0041 -0.0009 -0.0009 0.0000 0.0001 0.0000 -0.0001 -0.0024 0.0024 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s -0.0300 0.0304 0.6998 -0.6997 -0.0065 0.0082 -0.0034 -0.0090 -0.0046 -0.0046 41 12 c s -0.0069 0.0069 0.0310 -0.0310 -0.0004 0.0003 -0.0003 -0.0004 0.0075 0.0075 42 12 c x 0.0000 0.0000 0.0016 -0.0016 0.0000 -0.0001 0.0000 -0.0001 0.0040 0.0040 43 12 c y -0.0041 0.0041 -0.0009 0.0009 0.0000 -0.0001 0.0000 0.0001 -0.0024 -0.0024 44 12 c z 0.0000 0.0000 0.0000 0.0000 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0.1142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2842 0.4149 0.0162 0.3843 -0.4406 0.0218 -0.5266 -0.3947 0.1633 57 17 h s 0.1205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 70.48 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 70.48 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0039213 0.0039213 -0.0029794 0.0029794 -0.0078042 0.0078042 0.0061354 -0.0061354 e/y -0.0002805 0.0002805 0.0103740 -0.0103740 -0.0058897 0.0058897 0.0024970 -0.0024970 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0052832 -0.0052832 -0.0349230 0.0349230 0.0055023 -0.0055023 0.0289521 -0.0289521 e/y 0.0014428 -0.0014428 0.0087442 -0.0087442 0.0099508 -0.0099508 -0.0151727 0.0151727 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0019141 -0.0019141 0.0010775 -0.0010775 e/y -0.0072919 0.0072919 -0.0050212 0.0050212 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 81.57 seconds nserch update npts func gnorm alpha icode 1 1 1 -382.30020036 0.07587401 1.00000 1 previous energy -382.29303973 convergence -0.00716064 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0048232 -2.6905167 0.0000000 -0.0039213 -0.0002805 0.0000000 2 c 6.0 0.0048232 2.6905167 0.0000000 0.0039213 0.0002805 0.0000000 3 c 6.0 -2.3033189 -1.3142075 0.0000000 -0.0029794 0.0103740 0.0000000 4 c 6.0 2.3033189 1.3142075 0.0000000 0.0029794 -0.0103740 0.0000000 5 c 6.0 -2.3023899 1.3118272 0.0000000 -0.0078042 -0.0058897 0.0000000 6 c 6.0 2.3023899 -1.3118272 0.0000000 0.0078042 0.0058897 0.0000000 7 h 1.0 -4.0809711 -2.3570599 0.0000000 0.0061354 0.0024970 0.0000000 8 h 1.0 4.0809711 2.3570599 0.0000000 -0.0061354 -0.0024970 0.0000000 9 h 1.0 -4.0801348 2.3528808 0.0000000 0.0052832 0.0014428 0.0000000 10 h 1.0 4.0801348 -2.3528808 0.0000000 -0.0052832 -0.0014428 0.0000000 11 c 6.0 -0.0484361 5.5189155 0.0000000 -0.0349230 0.0087442 0.0000000 12 c 6.0 0.0484361 -5.5189155 0.0000000 0.0349230 -0.0087442 0.0000000 13 h 1.0 1.7776607 6.5610468 0.0000000 0.0055023 0.0099508 0.0000000 14 h 1.0 -1.7776607 -6.5610468 0.0000000 -0.0055023 -0.0099508 0.0000000 15 c 6.0 -2.1713289 6.8213654 0.0000000 0.0289521 -0.0151727 0.0000000 16 c 6.0 2.1713289 -6.8213654 0.0000000 -0.0289521 0.0151727 0.0000000 17 h 1.0 -3.9920860 5.8361231 0.0000000 0.0019141 -0.0072919 0.0000000 18 h 1.0 3.9920860 -5.8361231 0.0000000 -0.0019141 0.0072919 0.0000000 19 h 1.0 -2.2059108 8.8796142 0.0000000 0.0010775 -0.0050212 0.0000000 20 h 1.0 2.2059108 -8.8796142 0.0000000 -0.0010775 0.0050212 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0349230 ( tolg = 0.0010000 ) previous largest component 0.0543665 ======================================================================================================== commence scf/gradient treatment at 81.57 seconds search 2 ******************* point 2 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0023322 -2.6958842 0.0000000 6.00 c 0.0023322 2.6958842 0.0000000 6.00 c -2.3031525 -1.3216987 0.0000000 6.00 c 2.3031525 1.3216987 0.0000000 6.00 c -2.2984540 1.3156592 0.0000000 6.00 c 2.2984540 -1.3156592 0.0000000 6.00 c -4.0855014 -2.3589407 0.0000000 1.00 h 4.0855014 2.3589407 0.0000000 1.00 h -4.0839303 2.3513325 0.0000000 1.00 h 4.0839303 -2.3513325 0.0000000 1.00 h -0.0268139 5.5094425 0.0000000 6.00 c 0.0268139 -5.5094425 0.0000000 6.00 c 1.7759911 6.5542068 0.0000000 1.00 h -1.7759911 -6.5542068 0.0000000 1.00 h -2.1891228 6.8314604 0.0000000 6.00 c 2.1891228 -6.8314604 0.0000000 6.00 c -3.9956233 5.8414339 0.0000000 1.00 h 3.9956233 -5.8414339 0.0000000 1.00 h -2.2072611 8.8857027 0.0000000 1.00 h 2.2072611 -8.8857027 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6799552 1--6 2.6830278 1-12 2.8137093 2--4 2.6799552 2--5 2.6830278 2-11 2.8137093 3--5 2.6373621 (1.4181713) (1.4197973) (1.4889510) (1.4181713) (1.4197973) (1.4889510) (1.3956320) 3--7 2.0621926 4--6 2.6373621 4--8 2.0621926 5--9 2.0641087 6-10 2.0641087 11-13 2.0836598 11-15 2.5344252 (1.0912654) (1.3956320) (1.0912654) (1.0922794) (1.0922794) (1.1026253) (1.3411602) 12-14 2.0836598 12-16 2.5344252 15-17 2.0599992 15-19 2.0543224 16-18 2.0599992 16-20 2.0543224 (1.1026253) (1.3411602) (1.0901047) (1.0871007) (1.0901047) (1.0871007) =========== bond angles =========== 1--3--5 120.746062 1--3--7 118.954501 1--6--4 121.061313 1--6-10 118.924697 1-12-14 119.499700 1-12-16 122.034786 2--4--6 120.746062 2--4--8 118.954501 2--5--3 121.061313 2--5--9 118.924697 2-11-13 119.499700 2-11-15 122.034786 3--1--6 118.192625 3--1-12 121.441651 3--5--9 120.013990 4--2--5 118.192625 4--2-11 121.441651 4--6-10 120.013990 5--2-11 120.365725 5--3--7 120.299437 6--1-12 120.365725 6--4--8 120.299437 11-15-17 119.834422 11-15-19 121.947162 12-16-18 119.834422 12-16-20 121.947162 13-11-15 118.465514 14-12-16 118.465514 17-15-19 118.218417 18-16-20 118.218417 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 81.58 seconds end of 2-electron integral evaluation at 81.81 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 450.074185283375 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30188169 -832.37606697 -832.37606697 0.00290295 1.000 1.000 0.000000000 2 2 -382.30200129 -832.37618657 -0.00011960 0.00127979 1.000 1.000 0.000000000 3 3 -382.30203736 -832.37622265 -0.00003608 0.00087165 1.000 0.000 0.000000000 4 0 -382.30205258 -832.37623786 -0.00001522 0.00066099 0.000 0.000 0.000001384 5 1 -382.30206765 -832.37625293 -0.00001507 0.00006595 0.000 0.000 0.000000056 6 2 -382.30206766 -832.37625294 -0.00000001 0.00009380 0.000 0.000 0.000000004 7 3 -382.30206777 -832.37625306 -0.00000011 0.00001087 0.000 0.000 0.000000000 8 4 -382.30206777 -832.37625306 0.00000000 0.00000369 0.000 0.000 0.000000000 9 5 -382.30206777 -832.37625306 0.00000000 0.00000101 0.000 0.000 0.000000000 10 6 -382.30206777 -832.37625306 0.00000000 0.00000033 0.000 0.000 0.000000000 11 7 -382.30206777 -832.37625306 0.00000000 0.00000009 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 11 cycles at 108.73 seconds -------------- number of quadrature points 109975 integrated electron count 69.9998198175 relative error -0.26E-05 XC energy -46.8175818858 electronic energy -832.3762530579 nuclear energy 450.0741852834 total energy -382.3020677745 convergence on density 0.0000000836 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0029030 ( 18 58) (*) 0.0029030 ( 18 58) 2 0.0012798 ( 18 58) (*) 0.0012798 ( 18 58) 3 0.0008717 ( 35 40) (*) 0.0008717 ( 35 40) 4 0.0006834 ( 33 36) 0.0006610 ( 33 36) (*) 5 0.0000805 ( 33 39) 0.0000659 ( 35 38) (*) 6 0.0000344 ( 33 36) 0.0000938 ( 32 38) (*) 7 0.0000048 ( 35 38) 0.0000109 ( 35 40) (*) 8 0.0000016 ( 29 55) 0.0000037 ( 35 38) (*) 9 0.0000005 ( 34 40) 0.0000010 ( 35 40) (*) 10 0.0000002 ( 35 40) 0.0000003 ( 28 37) (*) 11 0.0000000 ( 31 53) 0.0000001 ( 28 37) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01949246 -272.6469 2.0000 2 1 -10.01944174 -272.6455 2.0000 3 3 -10.00737306 -272.3171 2.0000 4 1 -10.00737211 -272.3171 2.0000 5 3 -10.00615754 -272.2841 2.0000 6 1 -10.00612775 -272.2832 2.0000 7 3 -10.00498707 -272.2522 2.0000 8 1 -10.00487579 -272.2492 2.0000 9 3 -9.98978300 -271.8385 2.0000 10 1 -9.98978290 -271.8385 2.0000 11 1 -0.81234887 -22.1054 2.0000 12 3 -0.75882659 -20.6489 2.0000 13 1 -0.72073880 -19.6125 2.0000 14 3 -0.70213249 -19.1062 2.0000 15 3 -0.66511782 -18.0990 2.0000 16 1 -0.58873545 -16.0205 2.0000 17 1 -0.56104077 -15.2668 2.0000 18 3 -0.53354763 -14.5187 2.0000 19 1 -0.50883727 -13.8463 2.0000 20 1 -0.46541214 -12.6646 2.0000 21 3 -0.44385181 -12.0779 2.0000 22 3 -0.41263743 -11.2285 2.0000 23 3 -0.39836557 -10.8402 2.0000 24 1 -0.39401875 -10.7219 2.0000 25 3 -0.37536993 -10.2144 2.0000 26 3 -0.34911230 -9.4999 2.0000 27 1 -0.34877905 -9.4909 2.0000 28 2 -0.32660531 -8.8875 2.0000 29 3 -0.31360761 -8.5338 2.0000 30 1 -0.29675599 -8.0752 2.0000 31 1 -0.28573031 -7.7752 2.0000 32 4 -0.26578401 -7.2324 2.0000 33 2 -0.21276287 -5.7896 2.0000 34 4 -0.19647582 -5.3464 2.0000 35 4 -0.15106529 -4.1107 2.0000 36 2 0.03820069 1.0395 0.0000 37 2 0.09195557 2.5023 0.0000 38 4 0.11114370 3.0244 0.0000 39 2 0.18351622 4.9938 0.0000 40 4 0.27538186 7.4936 0.0000 41 3 0.33902307 9.2254 0.0000 42 1 0.34320900 9.3393 0.0000 43 1 0.37936721 10.3232 0.0000 44 3 0.38999934 10.6125 0.0000 45 3 0.40446270 11.0061 0.0000 46 1 0.40570584 11.0399 0.0000 47 3 0.42772603 11.6391 0.0000 48 1 0.44727081 12.1710 0.0000 49 3 0.48015206 13.0657 0.0000 50 1 0.49470652 13.4618 0.0000 51 1 0.52678267 14.3346 0.0000 52 3 0.55328673 15.0558 0.0000 53 1 0.59148479 16.0953 0.0000 54 3 0.60891254 16.5695 0.0000 55 3 0.63326996 17.2323 0.0000 56 1 0.66151464 18.0009 0.0000 57 1 0.68439222 18.6234 0.0000 58 3 0.72285820 19.6702 0.0000 59 1 0.78451632 21.3480 0.0000 60 3 0.80614186 21.9365 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01949246 -272.6469 1 2.000000 1 bu 2 2 - 2 1 ag -10.01944174 -272.6455 1 2.000000 1 ag 3 3 - 4 1 e? -10.00737306 -272.3171 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00615754 -272.2841 1 2.000000 3 bu 5 6 - 6 3 ag -10.00612775 -272.2832 1 2.000000 3 ag 6 7 - 7 4 bu -10.00498707 -272.2522 1 2.000000 4 bu 7 8 - 8 4 ag -10.00487579 -272.2492 1 2.000000 4 ag 8 9 - 10 2 e? -9.98978300 -271.8385 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81234887 -22.1054 1 2.000000 6 ag 10 12 - 12 6 bu -0.75882659 -20.6489 1 2.000000 6 bu 11 13 - 13 7 ag -0.72073880 -19.6125 1 2.000000 7 ag 12 14 - 14 7 bu -0.70213249 -19.1062 1 2.000000 7 bu 13 15 - 15 8 bu -0.66511782 -18.0990 1 2.000000 8 bu 14 16 - 16 8 ag -0.58873545 -16.0205 1 2.000000 8 ag 15 17 - 17 9 ag -0.56104077 -15.2668 1 2.000000 9 ag 16 18 - 18 9 bu -0.53354763 -14.5187 1 2.000000 9 bu 17 19 - 19 10 ag -0.50883727 -13.8463 1 2.000000 10 ag 18 20 - 20 11 ag -0.46541214 -12.6646 1 2.000000 11 ag 19 21 - 21 10 bu -0.44385181 -12.0779 1 2.000000 10 bu 20 22 - 22 11 bu -0.41263743 -11.2285 1 2.000000 11 bu 21 23 - 23 12 bu -0.39836557 -10.8402 1 2.000000 12 bu 22 24 - 24 12 ag -0.39401875 -10.7219 1 2.000000 12 ag 23 25 - 25 13 bu -0.37536993 -10.2144 1 2.000000 13 bu 24 26 - 26 14 bu -0.34911230 -9.4999 1 2.000000 14 bu 25 27 - 27 13 ag -0.34877905 -9.4909 1 2.000000 13 ag 26 28 - 28 1 au -0.32660531 -8.8875 1 2.000000 1 au 27 29 - 29 15 bu -0.31360761 -8.5338 1 2.000000 15 bu 28 30 - 30 14 ag -0.29675599 -8.0752 1 2.000000 14 ag 29 31 - 31 15 ag -0.28573031 -7.7752 1 2.000000 15 ag 30 32 - 32 1 bg -0.26578401 -7.2324 1 2.000000 1 bg 31 33 - 33 2 au -0.21276287 -5.7896 1 2.000000 2 au 32 34 - 34 2 bg -0.19647582 -5.3464 1 2.000000 2 bg 33 35 - 35 3 bg -0.15106529 -4.1107 1 2.000000 3 bg 34 36 - 36 3 au 0.03820069 1.0395 1 0.000000 3 au 35 37 - 37 4 au 0.09195557 2.5023 1 0.000000 4 au 36 38 - 38 4 bg 0.11114370 3.0244 1 0.000000 4 bg 37 39 - 39 5 au 0.18351622 4.9938 1 0.000000 5 au 38 40 - 40 5 bg 0.27538186 7.4936 1 0.000000 5 bg 39 41 - 41 16 bu 0.33902307 9.2254 1 0.000000 16 bu 40 42 - 42 16 ag 0.34320900 9.3393 1 0.000000 16 ag 41 43 - 43 17 ag 0.37936721 10.3232 1 0.000000 17 ag 42 44 - 44 17 bu 0.38999934 10.6125 1 0.000000 17 bu 43 45 - 45 18 bu 0.40446270 11.0061 1 0.000000 18 bu 44 46 - 46 18 ag 0.40570584 11.0399 1 0.000000 18 ag 45 47 - 47 19 bu 0.42772603 11.6391 1 0.000000 19 bu 46 48 - 48 19 ag 0.44727081 12.1710 1 0.000000 19 ag 47 49 - 49 20 bu 0.48015206 13.0657 1 0.000000 20 bu 48 50 - 50 20 ag 0.49470652 13.4618 1 0.000000 20 ag 49 51 - 51 21 ag 0.52678267 14.3346 1 0.000000 21 ag 50 52 - 52 21 bu 0.55328673 15.0558 1 0.000000 21 bu 51 53 - 53 22 ag 0.59148479 16.0953 1 0.000000 22 ag 52 54 - 54 22 bu 0.60891254 16.5695 1 0.000000 22 bu 53 55 - 55 23 bu 0.63326996 17.2323 1 0.000000 23 bu 54 56 - 56 23 ag 0.66151464 18.0009 1 0.000000 23 ag 55 57 - 57 24 ag 0.68439222 18.6234 1 0.000000 24 ag 56 58 - 58 24 bu 0.72285820 19.6702 1 0.000000 24 bu 57 59 - 59 25 ag 0.78451632 21.3480 1 0.000000 25 ag 58 60 - 60 25 bu 0.80614186 21.9365 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0195 -10.0194 -10.0074 -10.0074 -10.0062 -10.0061 -10.0050 -10.0049 -9.9898 -9.9898 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6993 0.6993 -0.0277 0.0279 -0.0248 -0.0139 -0.0129 -0.0253 -0.0004 0.0004 2 1 c s -0.0317 0.0315 0.0043 -0.0042 0.0072 0.0034 0.0041 0.0068 -0.0002 0.0002 3 1 c x 0.0000 0.0000 0.0002 -0.0002 -0.0026 -0.0048 0.0045 0.0024 0.0000 0.0000 4 1 c y -0.0008 0.0005 -0.0042 0.0042 0.0029 0.0014 0.0016 0.0028 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6993 0.6993 0.0277 0.0279 0.0248 -0.0139 0.0129 -0.0253 0.0004 0.0004 7 2 c s 0.0317 0.0315 -0.0043 -0.0042 -0.0072 0.0034 -0.0041 0.0068 0.0002 0.0002 8 2 c x 0.0000 0.0000 0.0002 0.0002 -0.0026 0.0048 0.0045 -0.0024 0.0000 0.0000 9 2 c y -0.0008 -0.0005 -0.0042 -0.0042 0.0029 -0.0014 0.0016 -0.0028 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0191 -0.0196 0.0094 -0.0144 -0.6744 -0.6648 0.1878 -0.2194 -0.0002 0.0006 12 3 c s 0.0078 -0.0070 0.0005 -0.0007 -0.0318 -0.0315 0.0018 -0.0034 0.0000 -0.0001 13 3 c x 0.0039 -0.0038 0.0001 -0.0002 -0.0008 -0.0005 0.0002 0.0000 0.0000 0.0000 14 3 c y -0.0020 0.0024 0.0000 0.0000 -0.0019 -0.0019 -0.0041 0.0040 -0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0191 -0.0196 -0.0094 -0.0144 0.6744 -0.6648 -0.1878 -0.2194 0.0002 0.0006 17 4 c s -0.0078 -0.0070 -0.0005 -0.0007 0.0318 -0.0315 -0.0018 -0.0034 0.0000 -0.0001 18 4 c x 0.0039 0.0038 0.0001 0.0002 -0.0008 0.0005 0.0002 0.0000 0.0000 0.0000 19 4 c y -0.0020 -0.0024 0.0000 0.0000 -0.0019 0.0019 -0.0041 -0.0040 -0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 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-0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1260 0.1859 0.4690 -0.2049 0.2277 -0.5833 0.2396 0.1707 0.4666 21 5 c s -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x 0.2836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y 0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1358 0.1782 -0.4506 -0.2422 0.2781 0.5545 0.2320 0.1971 0.4680 26 6 c s -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x -0.2836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y -0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1358 0.1782 0.4506 0.2422 0.2781 0.5545 -0.2320 0.1971 -0.4680 31 7 h s 0.2526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.2033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.2033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3755 -0.4125 -0.0007 0.2239 -0.2555 -0.0033 -0.5231 0.5305 0.2885 40 12 c s 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3755 -0.4125 0.0007 -0.2239 -0.2555 -0.0033 0.5231 0.5305 -0.2885 45 13 h s 0.1646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2719 -0.4156 -0.0146 0.3971 0.4529 -0.0180 0.5235 -0.3776 -0.1551 52 16 c s 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2719 -0.4156 0.0146 -0.3971 0.4529 -0.0180 -0.5235 -0.3776 0.1551 57 17 h s 0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 108.73 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 108.73 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0008553 -0.0008553 -0.0032163 0.0032163 -0.0030181 0.0030181 0.0054606 -0.0054606 e/y -0.0025929 0.0025929 0.0026681 -0.0026681 0.0003788 -0.0003788 0.0023471 -0.0023471 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0036856 -0.0036856 0.0014544 -0.0014544 -0.0011209 0.0011209 -0.0028317 0.0028317 e/y 0.0020381 -0.0020381 -0.0077149 0.0077149 0.0067689 -0.0067689 0.0004743 -0.0004743 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0056708 -0.0056708 0.0017141 -0.0017141 e/y -0.0055579 0.0055579 -0.0068546 0.0068546 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 119.81 seconds nserch update npts func gnorm alpha icode 2 2 2 -382.30206777 0.02518570 1.00000 1 previous energy -382.30020036 convergence -0.00186741 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0023322 -2.6958842 0.0000000 0.0008553 -0.0025929 0.0000000 2 c 6.0 0.0023322 2.6958842 0.0000000 -0.0008553 0.0025929 0.0000000 3 c 6.0 -2.3031525 -1.3216987 0.0000000 -0.0032163 0.0026681 0.0000000 4 c 6.0 2.3031525 1.3216987 0.0000000 0.0032163 -0.0026681 0.0000000 5 c 6.0 -2.2984540 1.3156592 0.0000000 -0.0030181 0.0003788 0.0000000 6 c 6.0 2.2984540 -1.3156592 0.0000000 0.0030181 -0.0003788 0.0000000 7 h 1.0 -4.0855014 -2.3589407 0.0000000 0.0054606 0.0023471 0.0000000 8 h 1.0 4.0855014 2.3589407 0.0000000 -0.0054606 -0.0023471 0.0000000 9 h 1.0 -4.0839303 2.3513325 0.0000000 0.0036856 0.0020381 0.0000000 10 h 1.0 4.0839303 -2.3513325 0.0000000 -0.0036856 -0.0020381 0.0000000 11 c 6.0 -0.0268139 5.5094425 0.0000000 0.0014544 -0.0077149 0.0000000 12 c 6.0 0.0268139 -5.5094425 0.0000000 -0.0014544 0.0077149 0.0000000 13 h 1.0 1.7759911 6.5542068 0.0000000 -0.0011209 0.0067689 0.0000000 14 h 1.0 -1.7759911 -6.5542068 0.0000000 0.0011209 -0.0067689 0.0000000 15 c 6.0 -2.1891228 6.8314604 0.0000000 -0.0028317 0.0004743 0.0000000 16 c 6.0 2.1891228 -6.8314604 0.0000000 0.0028317 -0.0004743 0.0000000 17 h 1.0 -3.9956233 5.8414339 0.0000000 0.0056708 -0.0055579 0.0000000 18 h 1.0 3.9956233 -5.8414339 0.0000000 -0.0056708 0.0055579 0.0000000 19 h 1.0 -2.2072611 8.8857027 0.0000000 0.0017141 -0.0068546 0.0000000 20 h 1.0 2.2072611 -8.8857027 0.0000000 -0.0017141 0.0068546 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0077149 ( tolg = 0.0010000 ) previous largest component 0.0349230 ======================================================================================================== commence scf/gradient treatment at 119.81 seconds search 3 ******************* point 3 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0027915 -2.6943324 0.0000000 6.00 c 0.0027915 2.6943324 0.0000000 6.00 c -2.2999021 -1.3257050 0.0000000 6.00 c 2.2999021 1.3257050 0.0000000 6.00 c -2.2947527 1.3159133 0.0000000 6.00 c 2.2947527 -1.3159133 0.0000000 6.00 c -4.0918583 -2.3616628 0.0000000 1.00 h 4.0918583 2.3616628 0.0000000 1.00 h -4.0883440 2.3489690 0.0000000 1.00 h 4.0883440 -2.3489690 0.0000000 1.00 h -0.0247219 5.5156045 0.0000000 6.00 c 0.0247219 -5.5156045 0.0000000 6.00 c 1.7769257 6.5461329 0.0000000 1.00 h -1.7769257 -6.5461329 0.0000000 1.00 h -2.1891691 6.8326727 0.0000000 6.00 c 2.1891691 -6.8326727 0.0000000 6.00 c -4.0020918 5.8480218 0.0000000 1.00 h 4.0020918 -5.8480218 0.0000000 1.00 h -2.2092617 8.8938267 0.0000000 1.00 h 2.2092617 -8.8938267 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6739219 1--6 2.6793186 1-12 2.8214063 2--4 2.6739219 2--5 2.6793186 2-11 2.8214063 3--5 2.6416233 (1.4149786) (1.4178345) (1.4930240) (1.4149786) (1.4178345) (1.4930240) (1.3978869) 3--7 2.0698589 4--6 2.6416233 4--8 2.0698589 5--9 2.0698246 6-10 2.0698246 11-13 2.0755536 11-15 2.5336733 (1.0953222) (1.3978869) (1.0953222) (1.0953041) (1.0953041) (1.0983357) (1.3407623) 12-14 2.0755536 12-16 2.5336733 15-17 2.0630624 15-19 2.0612519 16-18 2.0630624 16-20 2.0612519 (1.0983357) (1.3407623) (1.0917257) (1.0907676) (1.0917257) (1.0907676) =========== bond angles =========== 1--3--5 120.674962 1--3--7 119.180473 1--6--4 121.073476 1--6-10 119.097539 1-12-14 119.210484 1-12-16 121.879289 2--4--6 120.674962 2--4--8 119.180473 2--5--3 121.073476 2--5--9 119.097539 2-11-13 119.210484 2-11-15 121.879289 3--1--6 118.251563 3--1-12 121.345387 3--5--9 119.828985 4--2--5 118.251563 4--2-11 121.345387 4--6-10 119.828985 5--2-11 120.403051 5--3--7 120.144565 6--1-12 120.403051 6--4--8 120.144565 11-15-17 120.171778 11-15-19 121.879068 12-16-18 120.171778 12-16-20 121.879068 13-11-15 118.910227 14-12-16 118.910227 17-15-19 117.949153 18-16-20 117.949153 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 119.83 seconds end of 2-electron integral evaluation at 120.06 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 449.957469526209 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30254967 -832.26001919 -832.26001919 0.00060197 1.000 1.000 0.000000000 2 2 -382.30256096 -832.26003048 -0.00001129 0.00044896 1.000 1.000 0.000000000 3 3 -382.30256471 -832.26003423 -0.00000375 0.00035145 1.000 0.000 0.000000000 4 0 -382.30256651 -832.26003604 -0.00000180 0.00028994 0.000 0.000 0.000000204 5 1 -382.30256877 -832.26003830 -0.00000226 0.00002251 0.000 0.000 0.000000007 6 2 -382.30256878 -832.26003831 -0.00000001 0.00002279 0.000 0.000 0.000000001 7 3 -382.30256879 -832.26003832 -0.00000001 0.00000518 0.000 0.000 0.000000000 8 4 -382.30256879 -832.26003832 0.00000000 0.00000094 0.000 0.000 0.000000000 9 5 -382.30256879 -832.26003832 0.00000000 0.00000032 0.000 0.000 0.000000000 10 6 -382.30256879 -832.26003832 0.00000000 0.00000002 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 144.52 seconds -------------- number of quadrature points 109974 integrated electron count 69.9998243025 relative error -0.25E-05 XC energy -46.8142644579 electronic energy -832.2600383163 nuclear energy 449.9574695262 total energy -382.3025687900 convergence on density 0.0000000620 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0006020 ( 33 39) (*) 0.0006020 ( 33 39) 2 0.0004490 ( 35 38) (*) 0.0004490 ( 35 38) 3 0.0003515 ( 33 36) (*) 0.0003515 ( 33 36) 4 0.0003170 ( 35 38) 0.0002899 ( 35 38) (*) 5 0.0000287 ( 33 36) 0.0000225 ( 33 36) (*) 6 0.0000104 ( 35 38) 0.0000228 ( 35 38) (*) 7 0.0000022 ( 35 40) 0.0000052 ( 35 40) (*) 8 0.0000004 ( 20 43) 0.0000009 ( 33 36) (*) 9 0.0000001 ( 32 38) 0.0000003 ( 32 38) (*) 10 0.0000000 ( 32 38) 0.0000000 ( 32 38) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01931176 -272.6420 2.0000 2 1 -10.01926091 -272.6406 2.0000 3 3 -10.00729910 -272.3151 2.0000 4 1 -10.00729811 -272.3151 2.0000 5 3 -10.00604512 -272.2810 2.0000 6 1 -10.00601392 -272.2801 2.0000 7 3 -10.00481189 -272.2474 2.0000 8 1 -10.00470094 -272.2444 2.0000 9 3 -9.99005593 -271.8459 2.0000 10 1 -9.99005584 -271.8459 2.0000 11 1 -0.81244034 -22.1078 2.0000 12 3 -0.75848565 -20.6396 2.0000 13 1 -0.72048134 -19.6055 2.0000 14 3 -0.70136677 -19.0853 2.0000 15 3 -0.66524663 -18.1025 2.0000 16 1 -0.58813825 -16.0042 2.0000 17 1 -0.56025871 -15.2456 2.0000 18 3 -0.53367062 -14.5221 2.0000 19 1 -0.50867301 -13.8418 2.0000 20 1 -0.46511295 -12.6565 2.0000 21 3 -0.44305686 -12.0563 2.0000 22 3 -0.41168391 -11.2026 2.0000 23 3 -0.39838531 -10.8407 2.0000 24 1 -0.39363123 -10.7114 2.0000 25 3 -0.37433230 -10.1862 2.0000 26 3 -0.34956345 -9.5122 2.0000 27 1 -0.34892976 -9.4950 2.0000 28 2 -0.32661017 -8.8876 2.0000 29 3 -0.31333106 -8.5263 2.0000 30 1 -0.29534092 -8.0367 2.0000 31 1 -0.28615022 -7.7866 2.0000 32 4 -0.26555524 -7.2262 2.0000 33 2 -0.21274516 -5.7891 2.0000 34 4 -0.19576431 -5.3271 2.0000 35 4 -0.15180851 -4.1310 2.0000 36 2 0.03939223 1.0719 0.0000 37 2 0.09160675 2.4928 0.0000 38 4 0.11128059 3.0281 0.0000 39 2 0.18327674 4.9873 0.0000 40 4 0.27573755 7.5033 0.0000 41 3 0.33922723 9.2309 0.0000 42 1 0.34023415 9.2583 0.0000 43 1 0.37979755 10.3349 0.0000 44 3 0.38653230 10.5182 0.0000 45 3 0.40444361 11.0056 0.0000 46 1 0.40477621 11.0146 0.0000 47 3 0.42552088 11.5791 0.0000 48 1 0.44694762 12.1622 0.0000 49 3 0.47876931 13.0281 0.0000 50 1 0.49304656 13.4166 0.0000 51 1 0.52856400 14.3831 0.0000 52 3 0.55341722 15.0594 0.0000 53 1 0.58836744 16.0104 0.0000 54 3 0.60802723 16.5454 0.0000 55 3 0.63249472 17.2112 0.0000 56 1 0.66047427 17.9726 0.0000 57 1 0.68252852 18.5727 0.0000 58 3 0.72369677 19.6930 0.0000 59 1 0.78604342 21.3895 0.0000 60 3 0.80544750 21.9176 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01931176 -272.6420 1 2.000000 1 bu 2 2 - 2 1 ag -10.01926091 -272.6406 1 2.000000 1 ag 3 3 - 4 1 e? -10.00729910 -272.3151 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00604512 -272.2810 1 2.000000 3 bu 5 6 - 6 3 ag -10.00601392 -272.2801 1 2.000000 3 ag 6 7 - 7 4 bu -10.00481189 -272.2474 1 2.000000 4 bu 7 8 - 8 4 ag -10.00470094 -272.2444 1 2.000000 4 ag 8 9 - 10 2 e? -9.99005593 -271.8459 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81244034 -22.1078 1 2.000000 6 ag 10 12 - 12 6 bu -0.75848565 -20.6396 1 2.000000 6 bu 11 13 - 13 7 ag -0.72048134 -19.6055 1 2.000000 7 ag 12 14 - 14 7 bu -0.70136677 -19.0853 1 2.000000 7 bu 13 15 - 15 8 bu -0.66524663 -18.1025 1 2.000000 8 bu 14 16 - 16 8 ag -0.58813825 -16.0042 1 2.000000 8 ag 15 17 - 17 9 ag -0.56025871 -15.2456 1 2.000000 9 ag 16 18 - 18 9 bu -0.53367062 -14.5221 1 2.000000 9 bu 17 19 - 19 10 ag -0.50867301 -13.8418 1 2.000000 10 ag 18 20 - 20 11 ag -0.46511295 -12.6565 1 2.000000 11 ag 19 21 - 21 10 bu -0.44305686 -12.0563 1 2.000000 10 bu 20 22 - 22 11 bu -0.41168391 -11.2026 1 2.000000 11 bu 21 23 - 23 12 bu -0.39838531 -10.8407 1 2.000000 12 bu 22 24 - 24 12 ag -0.39363123 -10.7114 1 2.000000 12 ag 23 25 - 25 13 bu -0.37433230 -10.1862 1 2.000000 13 bu 24 26 - 26 14 bu -0.34956345 -9.5122 1 2.000000 14 bu 25 27 - 27 13 ag -0.34892976 -9.4950 1 2.000000 13 ag 26 28 - 28 1 au -0.32661017 -8.8876 1 2.000000 1 au 27 29 - 29 15 bu -0.31333106 -8.5263 1 2.000000 15 bu 28 30 - 30 14 ag -0.29534092 -8.0367 1 2.000000 14 ag 29 31 - 31 15 ag -0.28615022 -7.7866 1 2.000000 15 ag 30 32 - 32 1 bg -0.26555524 -7.2262 1 2.000000 1 bg 31 33 - 33 2 au -0.21274516 -5.7891 1 2.000000 2 au 32 34 - 34 2 bg -0.19576431 -5.3271 1 2.000000 2 bg 33 35 - 35 3 bg -0.15180851 -4.1310 1 2.000000 3 bg 34 36 - 36 3 au 0.03939223 1.0719 1 0.000000 3 au 35 37 - 37 4 au 0.09160675 2.4928 1 0.000000 4 au 36 38 - 38 4 bg 0.11128059 3.0281 1 0.000000 4 bg 37 39 - 39 5 au 0.18327674 4.9873 1 0.000000 5 au 38 40 - 40 5 bg 0.27573755 7.5033 1 0.000000 5 bg 39 41 - 41 16 bu 0.33922723 9.2309 1 0.000000 16 bu 40 42 - 42 16 ag 0.34023415 9.2583 1 0.000000 16 ag 41 43 - 43 17 ag 0.37979755 10.3349 1 0.000000 17 ag 42 44 - 44 17 bu 0.38653230 10.5182 1 0.000000 17 bu 43 45 - 45 18 bu 0.40444361 11.0056 1 0.000000 18 bu 44 46 - 46 18 ag 0.40477621 11.0146 1 0.000000 18 ag 45 47 - 47 19 bu 0.42552088 11.5791 1 0.000000 19 bu 46 48 - 48 19 ag 0.44694762 12.1622 1 0.000000 19 ag 47 49 - 49 20 bu 0.47876931 13.0281 1 0.000000 20 bu 48 50 - 50 20 ag 0.49304656 13.4166 1 0.000000 20 ag 49 51 - 51 21 ag 0.52856400 14.3831 1 0.000000 21 ag 50 52 - 52 21 bu 0.55341722 15.0594 1 0.000000 21 bu 51 53 - 53 22 ag 0.58836744 16.0104 1 0.000000 22 ag 52 54 - 54 22 bu 0.60802723 16.5454 1 0.000000 22 bu 53 55 - 55 23 bu 0.63249472 17.2112 1 0.000000 23 bu 54 56 - 56 23 ag 0.66047427 17.9726 1 0.000000 23 ag 55 57 - 57 24 ag 0.68252852 18.5727 1 0.000000 24 ag 56 58 - 58 24 bu 0.72369677 19.6930 1 0.000000 24 bu 57 59 - 59 25 ag 0.78604342 21.3895 1 0.000000 25 ag 58 60 - 60 25 bu 0.80544750 21.9176 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 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0.1937 -0.1242 0.0000 -0.0116 0.2745 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2958 0.0000 0.0000 21 5 c s 0.0425 -0.0395 -0.0316 -0.0194 -0.0138 -0.0055 0.0003 0.0000 -0.0118 0.0086 22 5 c s -0.1373 0.1377 0.1054 0.0723 0.0413 0.0159 -0.0026 0.0000 0.0383 -0.0243 23 5 c x 0.0543 -0.2118 0.1988 -0.0652 0.1841 -0.0638 -0.0396 0.0000 0.1716 -0.0575 24 5 c y 0.1239 0.0991 0.1286 0.1344 -0.2212 -0.1878 -0.1348 0.0000 -0.0163 0.2514 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2960 0.0000 0.0000 26 6 c s -0.0425 0.0395 0.0316 -0.0194 0.0138 0.0055 0.0003 0.0000 0.0118 0.0086 27 6 c s 0.1373 -0.1377 -0.1054 0.0723 -0.0413 -0.0159 -0.0026 0.0000 -0.0383 -0.0243 28 6 c x 0.0543 -0.2118 0.1988 0.0652 0.1841 -0.0638 0.0396 0.0000 0.1716 0.0575 29 6 c y 0.1239 0.0991 0.1286 -0.1344 -0.2212 -0.1878 0.1348 0.0000 -0.0163 -0.2514 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2960 0.0000 0.0000 31 7 h s 0.0805 -0.2333 -0.0801 -0.0080 -0.2439 -0.0037 -0.1536 0.0000 0.0329 0.0429 32 8 h s -0.0805 0.2333 0.0801 -0.0080 0.2439 0.0037 -0.1536 0.0000 -0.0329 0.0429 33 9 h s -0.0355 0.2603 -0.0678 0.1236 -0.2092 -0.0282 0.0214 0.0000 -0.0907 0.2033 34 10 h s 0.0355 -0.2603 0.0678 0.1236 0.2092 0.0282 0.0214 0.0000 0.0907 0.2033 35 11 c s -0.0168 -0.0153 -0.0004 0.0257 0.0023 -0.0020 -0.0150 0.0000 0.0040 0.0220 36 11 c s 0.0491 0.0457 -0.0074 -0.0725 -0.0057 -0.0099 0.0627 0.0000 -0.0125 -0.0909 37 11 c x -0.1811 0.0046 -0.1095 0.2739 -0.0127 -0.2631 0.2081 0.0000 0.1417 -0.0254 38 11 c y -0.1538 0.0675 0.1783 -0.0234 -0.1102 0.1206 -0.0067 0.0000 0.2160 0.2812 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1749 0.0000 0.0000 40 12 c s 0.0168 0.0153 0.0004 0.0257 -0.0023 0.0020 -0.0150 0.0000 -0.0040 0.0220 41 12 c s -0.0491 -0.0457 0.0074 -0.0725 0.0057 0.0099 0.0627 0.0000 0.0125 -0.0909 42 12 c x -0.1811 0.0046 -0.1095 -0.2739 -0.0127 -0.2631 -0.2081 0.0000 0.1417 0.0254 43 12 c y -0.1538 0.0675 0.1783 0.0234 -0.1102 0.1206 0.0067 0.0000 0.2160 -0.2812 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1749 0.0000 0.0000 45 13 h s -0.1483 0.0633 -0.0061 0.1506 -0.0500 -0.1649 0.1943 0.0000 0.2354 0.0809 46 14 h s 0.1483 -0.0633 0.0061 0.1506 0.0500 0.1649 0.1943 0.0000 -0.2354 0.0809 47 15 c s 0.0115 0.0163 0.0019 0.0075 -0.0089 -0.0217 0.0079 0.0000 -0.0009 -0.0057 48 15 c s -0.0428 -0.0590 -0.0188 -0.0094 0.0353 0.0601 -0.0188 0.0000 0.0021 0.0103 49 15 c x -0.0243 0.0225 0.2328 -0.1275 -0.0875 0.2099 -0.2581 0.0000 -0.1478 0.0892 50 15 c y -0.2384 -0.1194 0.0606 0.3099 -0.0268 -0.1855 -0.1604 0.0000 -0.2058 -0.1232 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0957 0.0000 0.0000 52 16 c s -0.0115 -0.0163 -0.0019 0.0075 0.0089 0.0217 0.0079 0.0000 0.0009 -0.0057 53 16 c s 0.0428 0.0590 0.0188 -0.0094 -0.0353 -0.0601 -0.0188 0.0000 -0.0021 0.0103 54 16 c x -0.0243 0.0225 0.2328 0.1275 -0.0875 0.2099 0.2581 0.0000 -0.1478 -0.0892 55 16 c y -0.2384 -0.1194 0.0606 -0.3099 -0.0268 -0.1855 0.1604 0.0000 -0.2058 0.1232 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0957 0.0000 0.0000 57 17 h s 0.0764 0.0404 -0.2013 -0.0102 0.0578 -0.0730 0.2770 0.0000 0.2337 0.0448 58 18 h s -0.0764 -0.0404 0.2013 -0.0102 -0.0578 0.0730 0.2770 0.0000 -0.2337 0.0448 59 19 h s -0.1890 -0.1211 0.0408 0.2516 -0.0052 -0.1445 -0.1629 0.0000 -0.2184 -0.1337 60 20 h s 0.1890 0.1211 -0.0408 0.2516 0.0052 0.1445 -0.1629 0.0000 0.2184 -0.1337 -0.2862 -0.2656 -0.2127 -0.1958 -0.1518 0.0394 0.0916 0.1113 0.1833 0.2757 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.2997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 0.3484 0.0193 0.0193 0.3878 0.4418 -0.0328 0.0238 -0.4995 0.5447 6 2 c s -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3484 0.0193 -0.0193 -0.3878 0.4418 -0.0328 -0.0238 -0.4995 -0.5447 11 3 c s -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1278 0.1844 0.4697 0.2029 -0.2260 0.5838 -0.2372 0.1729 -0.4676 16 4 c s -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1278 0.1844 -0.4697 -0.2029 -0.2260 0.5838 0.2372 0.1729 0.4676 21 5 c s 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1358 0.1767 0.4502 -0.2442 -0.2805 -0.5533 0.2294 0.1981 0.4686 26 6 c s 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1358 0.1767 -0.4502 0.2442 -0.2805 -0.5533 -0.2294 0.1981 -0.4686 31 7 h s -0.2572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3749 -0.4131 0.0026 0.2256 0.2581 0.0016 -0.5240 0.5290 0.2860 40 12 c s -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3749 -0.4131 -0.0026 -0.2256 0.2581 0.0016 0.5240 0.5290 -0.2860 45 13 h s -0.1655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.1199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2719 -0.4162 0.0168 0.3959 -0.4527 0.0200 0.5248 -0.3772 -0.1537 52 16 c s -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.1199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2719 -0.4162 -0.0168 -0.3959 -0.4527 0.0200 -0.5248 -0.3772 0.1537 57 17 h s -0.1104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 144.53 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 144.53 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0000337 0.0000337 0.0017760 -0.0017760 0.0008052 -0.0008052 0.0024278 -0.0024278 e/y 0.0019965 -0.0019965 0.0005959 -0.0005959 0.0018555 -0.0018555 0.0009002 -0.0009002 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0014026 -0.0014026 0.0046540 -0.0046540 -0.0035668 0.0035668 -0.0018698 0.0018698 e/y 0.0029403 -0.0029403 -0.0025428 0.0025428 0.0044826 -0.0044826 -0.0031180 0.0031180 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0041735 -0.0041735 0.0015684 -0.0015684 e/y -0.0055386 0.0055386 -0.0039584 0.0039584 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 155.61 seconds nserch update npts func gnorm alpha icode 3 3 3 -382.30256879 0.01840037 1.00000 1 previous energy -382.30206777 convergence -0.00050102 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0027915 -2.6943324 0.0000000 -0.0000337 0.0019965 0.0000000 2 c 6.0 0.0027915 2.6943324 0.0000000 0.0000337 -0.0019965 0.0000000 3 c 6.0 -2.2999021 -1.3257050 0.0000000 0.0017760 0.0005959 0.0000000 4 c 6.0 2.2999021 1.3257050 0.0000000 -0.0017760 -0.0005959 0.0000000 5 c 6.0 -2.2947527 1.3159133 0.0000000 0.0008052 0.0018555 0.0000000 6 c 6.0 2.2947527 -1.3159133 0.0000000 -0.0008052 -0.0018555 0.0000000 7 h 1.0 -4.0918583 -2.3616628 0.0000000 0.0024278 0.0009002 0.0000000 8 h 1.0 4.0918583 2.3616628 0.0000000 -0.0024278 -0.0009002 0.0000000 9 h 1.0 -4.0883440 2.3489690 0.0000000 0.0014026 0.0029403 0.0000000 10 h 1.0 4.0883440 -2.3489690 0.0000000 -0.0014026 -0.0029403 0.0000000 11 c 6.0 -0.0247219 5.5156045 0.0000000 0.0046540 -0.0025428 0.0000000 12 c 6.0 0.0247219 -5.5156045 0.0000000 -0.0046540 0.0025428 0.0000000 13 h 1.0 1.7769257 6.5461329 0.0000000 -0.0035668 0.0044826 0.0000000 14 h 1.0 -1.7769257 -6.5461329 0.0000000 0.0035668 -0.0044826 0.0000000 15 c 6.0 -2.1891691 6.8326727 0.0000000 -0.0018698 -0.0031180 0.0000000 16 c 6.0 2.1891691 -6.8326727 0.0000000 0.0018698 0.0031180 0.0000000 17 h 1.0 -4.0020918 5.8480218 0.0000000 0.0041735 -0.0055386 0.0000000 18 h 1.0 4.0020918 -5.8480218 0.0000000 -0.0041735 0.0055386 0.0000000 19 h 1.0 -2.2092617 8.8938267 0.0000000 0.0015684 -0.0039584 0.0000000 20 h 1.0 2.2092617 -8.8938267 0.0000000 -0.0015684 0.0039584 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0055386 ( tolg = 0.0010000 ) previous largest component 0.0077149 ======================================================================================================== commence scf/gradient treatment at 155.61 seconds search 4 ******************* point 4 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0025400 -2.6991555 0.0000000 6.00 c 0.0025400 2.6991555 0.0000000 6.00 c -2.3002592 -1.3334743 0.0000000 6.00 c 2.3002592 1.3334743 0.0000000 6.00 c -2.2914833 1.3134576 0.0000000 6.00 c 2.2914833 -1.3134576 0.0000000 6.00 c -4.1050691 -2.3670228 0.0000000 1.00 h 4.1050691 2.3670228 0.0000000 1.00 h -4.0971153 2.3398588 0.0000000 1.00 h 4.0971153 -2.3398588 0.0000000 1.00 h -0.0261561 5.5242261 0.0000000 6.00 c 0.0261561 -5.5242261 0.0000000 6.00 c 1.7850929 6.5262450 0.0000000 1.00 h -1.7850929 -6.5262450 0.0000000 1.00 h -2.1901561 6.8432029 0.0000000 6.00 c 2.1901561 -6.8432029 0.0000000 6.00 c -4.0190139 5.8680664 0.0000000 1.00 h 4.0190139 -5.8680664 0.0000000 1.00 h -2.2151242 8.9129024 0.0000000 1.00 h 2.2151242 -8.9129024 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6729382 1--6 2.6800563 1-12 2.8252162 2--4 2.6729382 2--5 2.6800563 2-11 2.8252162 3--5 2.6469465 (1.4144581) (1.4182248) (1.4950402) (1.4144581) (1.4182248) (1.4950402) (1.4007038) 3--7 2.0797984 4--6 2.6469465 4--8 2.0797984 5--9 2.0769705 6-10 2.0769705 11-13 2.0699432 11-15 2.5342841 (1.1005820) (1.4007038) (1.1005820) (1.0990855) (1.0990855) (1.0953668) (1.3410855) 12-14 2.0699432 12-16 2.5342841 15-17 2.0725858 15-19 2.0698501 16-18 2.0725858 16-20 2.0698501 (1.0953668) (1.3410855) (1.0967653) (1.0953176) (1.0967653) (1.0953176) =========== bond angles =========== 1--3--5 120.535755 1--3--7 119.476094 1--6--4 121.323915 1--6-10 119.250234 1-12-14 118.370269 1-12-16 121.944641 2--4--6 120.535755 2--4--8 119.476094 2--5--3 121.323915 2--5--9 119.250234 2-11-13 118.370269 2-11-15 121.944641 3--1--6 118.140331 3--1-12 121.307690 3--5--9 119.425852 4--2--5 118.140331 4--2-11 121.307690 4--6-10 119.425852 5--2-11 120.551979 5--3--7 119.988151 6--1-12 120.551979 6--4--8 119.988151 11-15-17 120.571046 11-15-19 122.053832 12-16-18 120.571046 12-16-20 122.053832 13-11-15 119.685090 14-12-16 119.685090 17-15-19 117.375122 18-16-20 117.375122 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 155.62 seconds end of 2-electron integral evaluation at 155.86 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 449.416232979001 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30334906 -831.71958204 -831.71958204 0.00087316 1.000 1.000 0.000000000 2 2 -382.30337159 -831.71960457 -0.00002253 0.00044126 1.000 1.000 0.000000000 3 3 -382.30337760 -831.71961058 -0.00000601 0.00023301 1.000 0.000 0.000000000 4 0 -382.30337979 -831.71961277 -0.00000219 0.00013790 0.000 0.000 0.000000077 5 1 -382.30338104 -831.71961402 -0.00000125 0.00003014 0.000 0.000 0.000000006 6 2 -382.30338106 -831.71961404 -0.00000002 0.00002200 0.000 0.000 0.000000000 7 3 -382.30338106 -831.71961404 -0.00000001 0.00000459 0.000 0.000 0.000000000 8 4 -382.30338106 -831.71961404 0.00000000 0.00000163 0.000 0.000 0.000000000 9 5 -382.30338106 -831.71961404 0.00000000 0.00000053 0.000 0.000 0.000000000 10 6 -382.30338106 -831.71961404 0.00000000 0.00000007 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 180.29 seconds -------------- number of quadrature points 109996 integrated electron count 69.9998240628 relative error -0.25E-05 XC energy -46.8044616437 electronic energy -831.7196140435 nuclear energy 449.4162329790 total energy -382.3033810645 convergence on density 0.0000001086 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0008732 ( 31 57) (*) 0.0008732 ( 31 57) 2 0.0004413 ( 31 57) (*) 0.0004413 ( 31 57) 3 0.0002330 ( 31 57) (*) 0.0002330 ( 31 57) 4 0.0001510 ( 29 46) 0.0001379 ( 29 46) (*) 5 0.0000208 ( 20 43) 0.0000301 ( 35 38) (*) 6 0.0000076 ( 33 39) 0.0000220 ( 33 39) (*) 7 0.0000017 ( 34 40) 0.0000046 ( 35 38) (*) 8 0.0000007 ( 34 40) 0.0000016 ( 34 40) (*) 9 0.0000002 ( 32 38) 0.0000005 ( 32 38) (*) 10 0.0000000 ( 25 42) 0.0000001 ( 25 42) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01905374 -272.6350 2.0000 2 1 -10.01900403 -272.6336 2.0000 3 3 -10.00748460 -272.3202 2.0000 4 1 -10.00748349 -272.3201 2.0000 5 3 -10.00588250 -272.2766 2.0000 6 1 -10.00584898 -272.2757 2.0000 7 3 -10.00446942 -272.2381 2.0000 8 1 -10.00435994 -272.2351 2.0000 9 3 -9.99070508 -271.8636 2.0000 10 1 -9.99070498 -271.8636 2.0000 11 1 -0.81159304 -22.0848 2.0000 12 3 -0.75778396 -20.6206 2.0000 13 1 -0.71977727 -19.5863 2.0000 14 3 -0.70008121 -19.0504 2.0000 15 3 -0.66470645 -18.0878 2.0000 16 1 -0.58751687 -15.9873 2.0000 17 1 -0.55898160 -15.2108 2.0000 18 3 -0.53365728 -14.5217 2.0000 19 1 -0.50810928 -13.8265 2.0000 20 1 -0.46357606 -12.6147 2.0000 21 3 -0.44183785 -12.0231 2.0000 22 3 -0.41021784 -11.1627 2.0000 23 3 -0.39790022 -10.8275 2.0000 24 1 -0.39351378 -10.7082 2.0000 25 3 -0.37289471 -10.1471 2.0000 26 3 -0.35006687 -9.5259 2.0000 27 1 -0.34854904 -9.4846 2.0000 28 2 -0.32592434 -8.8689 2.0000 29 3 -0.31245974 -8.5025 2.0000 30 1 -0.29395851 -7.9991 2.0000 31 1 -0.28603366 -7.7834 2.0000 32 4 -0.26522623 -7.2172 2.0000 33 2 -0.21258254 -5.7847 2.0000 34 4 -0.19473422 -5.2990 2.0000 35 4 -0.15198242 -4.1357 2.0000 36 2 0.03987021 1.0849 0.0000 37 2 0.09138982 2.4869 0.0000 38 4 0.11115234 3.0246 0.0000 39 2 0.18305763 4.9813 0.0000 40 4 0.27545679 7.4956 0.0000 41 1 0.33743329 9.1821 0.0000 42 3 0.33788011 9.1943 0.0000 43 1 0.37755274 10.2738 0.0000 44 3 0.38381041 10.4441 0.0000 45 1 0.40341023 10.9775 0.0000 46 3 0.40397474 10.9928 0.0000 47 3 0.42222562 11.4895 0.0000 48 1 0.44510916 12.1122 0.0000 49 3 0.47437011 12.9084 0.0000 50 1 0.48999806 13.3337 0.0000 51 1 0.52850985 14.3816 0.0000 52 3 0.55181383 15.0158 0.0000 53 1 0.58346901 15.8772 0.0000 54 3 0.60609479 16.4928 0.0000 55 3 0.62881351 17.1111 0.0000 56 1 0.65821818 17.9112 0.0000 57 1 0.67902943 18.4775 0.0000 58 3 0.72395285 19.7000 0.0000 59 1 0.78594958 21.3870 0.0000 60 3 0.80235901 21.8335 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01905374 -272.6350 1 2.000000 1 bu 2 2 - 2 1 ag -10.01900403 -272.6336 1 2.000000 1 ag 3 3 - 4 1 e? -10.00748460 -272.3202 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00588250 -272.2766 1 2.000000 3 bu 5 6 - 6 3 ag -10.00584898 -272.2757 1 2.000000 3 ag 6 7 - 7 4 bu -10.00446942 -272.2381 1 2.000000 4 bu 7 8 - 8 4 ag -10.00435994 -272.2351 1 2.000000 4 ag 8 9 - 10 2 e? -9.99070508 -271.8636 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81159304 -22.0848 1 2.000000 6 ag 10 12 - 12 6 bu -0.75778396 -20.6206 1 2.000000 6 bu 11 13 - 13 7 ag -0.71977727 -19.5863 1 2.000000 7 ag 12 14 - 14 7 bu -0.70008121 -19.0504 1 2.000000 7 bu 13 15 - 15 8 bu -0.66470645 -18.0878 1 2.000000 8 bu 14 16 - 16 8 ag -0.58751687 -15.9873 1 2.000000 8 ag 15 17 - 17 9 ag -0.55898160 -15.2108 1 2.000000 9 ag 16 18 - 18 9 bu -0.53365728 -14.5217 1 2.000000 9 bu 17 19 - 19 10 ag -0.50810928 -13.8265 1 2.000000 10 ag 18 20 - 20 11 ag -0.46357606 -12.6147 1 2.000000 11 ag 19 21 - 21 10 bu -0.44183785 -12.0231 1 2.000000 10 bu 20 22 - 22 11 bu -0.41021784 -11.1627 1 2.000000 11 bu 21 23 - 23 12 bu -0.39790022 -10.8275 1 2.000000 12 bu 22 24 - 24 12 ag -0.39351378 -10.7082 1 2.000000 12 ag 23 25 - 25 13 bu -0.37289471 -10.1471 1 2.000000 13 bu 24 26 - 26 14 bu -0.35006687 -9.5259 1 2.000000 14 bu 25 27 - 27 13 ag -0.34854904 -9.4846 1 2.000000 13 ag 26 28 - 28 1 au -0.32592434 -8.8689 1 2.000000 1 au 27 29 - 29 15 bu -0.31245974 -8.5025 1 2.000000 15 bu 28 30 - 30 14 ag -0.29395851 -7.9991 1 2.000000 14 ag 29 31 - 31 15 ag -0.28603366 -7.7834 1 2.000000 15 ag 30 32 - 32 1 bg -0.26522623 -7.2172 1 2.000000 1 bg 31 33 - 33 2 au -0.21258254 -5.7847 1 2.000000 2 au 32 34 - 34 2 bg -0.19473422 -5.2990 1 2.000000 2 bg 33 35 - 35 3 bg -0.15198242 -4.1357 1 2.000000 3 bg 34 36 - 36 3 au 0.03987021 1.0849 1 0.000000 3 au 35 37 - 37 4 au 0.09138982 2.4869 1 0.000000 4 au 36 38 - 38 4 bg 0.11115234 3.0246 1 0.000000 4 bg 37 39 - 39 5 au 0.18305763 4.9813 1 0.000000 5 au 38 40 - 40 5 bg 0.27545679 7.4956 1 0.000000 5 bg 39 41 - 41 16 ag 0.33743329 9.1821 1 0.000000 16 ag 40 42 - 42 16 bu 0.33788011 9.1943 1 0.000000 16 bu 41 43 - 43 17 ag 0.37755274 10.2738 1 0.000000 17 ag 42 44 - 44 17 bu 0.38381041 10.4441 1 0.000000 17 bu 43 45 - 45 18 ag 0.40341023 10.9775 1 0.000000 18 ag 44 46 - 46 18 bu 0.40397474 10.9928 1 0.000000 18 bu 45 47 - 47 19 bu 0.42222562 11.4895 1 0.000000 19 bu 46 48 - 48 19 ag 0.44510916 12.1122 1 0.000000 19 ag 47 49 - 49 20 bu 0.47437011 12.9084 1 0.000000 20 bu 48 50 - 50 20 ag 0.48999806 13.3337 1 0.000000 20 ag 49 51 - 51 21 ag 0.52850985 14.3816 1 0.000000 21 ag 50 52 - 52 21 bu 0.55181383 15.0158 1 0.000000 21 bu 51 53 - 53 22 ag 0.58346901 15.8772 1 0.000000 22 ag 52 54 - 54 22 bu 0.60609479 16.4928 1 0.000000 22 bu 53 55 - 55 23 bu 0.62881351 17.1111 1 0.000000 23 bu 54 56 - 56 23 ag 0.65821818 17.9112 1 0.000000 23 ag 55 57 - 57 24 ag 0.67902943 18.4775 1 0.000000 24 ag 56 58 - 58 24 bu 0.72395285 19.7000 1 0.000000 24 bu 57 59 - 59 25 ag 0.78594958 21.3870 1 0.000000 25 ag 58 60 - 60 25 bu 0.80235901 21.8335 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 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31 7 h s 0.2597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3751 -0.4132 0.0049 -0.2260 0.2593 -0.0012 -0.5240 -0.5280 0.2852 40 12 c s 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3751 -0.4132 -0.0049 0.2260 0.2593 -0.0012 0.5240 -0.5280 -0.2852 45 13 h s 0.1653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2721 -0.4162 0.0194 -0.3950 -0.4529 -0.0201 0.5254 0.3768 -0.1533 52 16 c s 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2721 -0.4162 -0.0194 0.3950 -0.4529 -0.0201 -0.5254 0.3768 0.1533 57 17 h s 0.1111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 180.29 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 180.29 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0012567 0.0012567 0.0048735 -0.0048735 0.0042161 -0.0042161 -0.0014101 0.0014101 e/y 0.0025942 -0.0025942 -0.0007538 0.0007538 0.0024783 -0.0024783 -0.0008955 0.0008955 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0014153 0.0014153 0.0068038 -0.0068038 -0.0046632 0.0046632 0.0011864 -0.0011864 e/y 0.0036766 -0.0036766 0.0012481 -0.0012481 0.0017686 -0.0017686 -0.0056522 0.0056522 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0001459 -0.0001459 0.0008393 -0.0008393 e/y -0.0062277 0.0062277 -0.0004796 0.0004796 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 191.36 seconds nserch update npts func gnorm alpha icode 4 4 4 -382.30338106 0.02100825 1.00000 1 previous energy -382.30256879 convergence -0.00081227 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0025400 -2.6991555 0.0000000 -0.0012567 0.0025942 0.0000000 2 c 6.0 0.0025400 2.6991555 0.0000000 0.0012567 -0.0025942 0.0000000 3 c 6.0 -2.3002592 -1.3334743 0.0000000 0.0048735 -0.0007538 0.0000000 4 c 6.0 2.3002592 1.3334743 0.0000000 -0.0048735 0.0007538 0.0000000 5 c 6.0 -2.2914833 1.3134576 0.0000000 0.0042161 0.0024783 0.0000000 6 c 6.0 2.2914833 -1.3134576 0.0000000 -0.0042161 -0.0024783 0.0000000 7 h 1.0 -4.1050691 -2.3670228 0.0000000 -0.0014101 -0.0008955 0.0000000 8 h 1.0 4.1050691 2.3670228 0.0000000 0.0014101 0.0008955 0.0000000 9 h 1.0 -4.0971153 2.3398588 0.0000000 -0.0014153 0.0036766 0.0000000 10 h 1.0 4.0971153 -2.3398588 0.0000000 0.0014153 -0.0036766 0.0000000 11 c 6.0 -0.0261561 5.5242261 0.0000000 0.0068038 0.0012481 0.0000000 12 c 6.0 0.0261561 -5.5242261 0.0000000 -0.0068038 -0.0012481 0.0000000 13 h 1.0 1.7850929 6.5262450 0.0000000 -0.0046632 0.0017686 0.0000000 14 h 1.0 -1.7850929 -6.5262450 0.0000000 0.0046632 -0.0017686 0.0000000 15 c 6.0 -2.1901561 6.8432029 0.0000000 0.0011864 -0.0056522 0.0000000 16 c 6.0 2.1901561 -6.8432029 0.0000000 -0.0011864 0.0056522 0.0000000 17 h 1.0 -4.0190139 5.8680664 0.0000000 0.0001459 -0.0062277 0.0000000 18 h 1.0 4.0190139 -5.8680664 0.0000000 -0.0001459 0.0062277 0.0000000 19 h 1.0 -2.2151242 8.9129024 0.0000000 0.0008393 -0.0004796 0.0000000 20 h 1.0 2.2151242 -8.9129024 0.0000000 -0.0008393 0.0004796 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0068038 ( tolg = 0.0010000 ) previous largest component 0.0055386 ======================================================================================================== commence scf/gradient treatment at 191.36 seconds search 5 ******************* point 5 nuclear coordinates ******************* x y z chg tag ============================================================ -0.0002361 -2.7066279 0.0000000 6.00 c 0.0002361 2.7066279 0.0000000 6.00 c -2.3054025 -1.3447431 0.0000000 6.00 c 2.3054025 1.3447431 0.0000000 6.00 c -2.2915193 1.3076344 0.0000000 6.00 c 2.2915193 -1.3076344 0.0000000 6.00 c -4.1220950 -2.3735125 0.0000000 1.00 h 4.1220950 2.3735125 0.0000000 1.00 h -4.1078563 2.3220748 0.0000000 1.00 h 4.1078563 -2.3220748 0.0000000 1.00 h -0.0349818 5.5357884 0.0000000 6.00 c 0.0349818 -5.5357884 0.0000000 6.00 c 1.8016948 6.4951509 0.0000000 1.00 h -1.8016948 -6.4951509 0.0000000 1.00 h -2.1954746 6.8651811 0.0000000 6.00 c 2.1954746 -6.8651811 0.0000000 6.00 c -4.0420170 5.9057824 0.0000000 1.00 h 4.0420170 -5.9057824 0.0000000 1.00 h -2.2243102 8.9411082 0.0000000 1.00 h 2.2243102 -8.9411082 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6774096 1--6 2.6850187 1-12 2.8293797 2--4 2.6774096 2--5 2.6850187 2-11 2.8293797 3--5 2.6524139 (1.4168243) (1.4208508) (1.4972434) (1.4168243) (1.4208508) (1.4972434) (1.4035971) 3--7 2.0877591 4--6 2.6524139 4--8 2.0877591 5--9 2.0804253 6-10 2.0804253 11-13 2.0721384 11-15 2.5367329 (1.1047946) (1.4035971) (1.1047946) (1.1009137) (1.1009137) (1.0965285) (1.3423814) 12-14 2.0721384 12-16 2.5367329 15-17 2.0809048 15-19 2.0761273 16-18 2.0809048 16-20 2.0761273 (1.0965285) (1.3423814) (1.1011675) (1.0986394) (1.1011675) (1.0986394) =========== bond angles =========== 1--3--5 120.274558 1--3--7 119.903229 1--6--4 121.701719 1--6-10 119.414433 1-12-14 116.866498 1-12-16 122.317976 2--4--6 120.274558 2--4--8 119.903229 2--5--3 121.701719 2--5--9 119.414433 2-11-13 116.866498 2-11-15 122.317976 3--1--6 118.023723 3--1-12 121.287648 3--5--9 118.883848 4--2--5 118.023723 4--2-11 121.287648 4--6-10 118.883848 5--2-11 120.688628 5--3--7 119.822213 6--1-12 120.688628 6--4--8 119.822213 11-15-17 120.940411 11-15-19 122.400598 12-16-18 120.940411 12-16-20 122.400598 13-11-15 120.815526 14-12-16 120.815526 17-15-19 116.658991 18-16-20 116.658991 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 191.37 seconds end of 2-electron integral evaluation at 191.61 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 448.430557599803 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30420889 -830.73476649 -830.73476649 0.00134104 1.000 1.000 0.000000000 2 2 -382.30426176 -830.73481936 -0.00005288 0.00067037 1.000 1.000 0.000000000 3 3 -382.30427669 -830.73483429 -0.00001493 0.00037239 1.000 0.000 0.000000000 4 0 -382.30428167 -830.73483927 -0.00000498 0.00020747 0.000 0.000 0.000000060 5 1 -382.30428410 -830.73484170 -0.00000243 0.00003152 0.000 0.000 0.000000008 6 2 -382.30428411 -830.73484171 -0.00000001 0.00002274 0.000 0.000 0.000000000 7 3 -382.30428412 -830.73484172 -0.00000001 0.00000138 0.000 0.000 0.000000000 8 4 -382.30428412 -830.73484172 0.00000000 0.00000067 0.000 0.000 0.000000000 9 5 -382.30428412 -830.73484172 0.00000000 0.00000014 0.000 0.000 0.000000000 10 6 -382.30428412 -830.73484172 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 216.00 seconds -------------- number of quadrature points 110045 integrated electron count 69.9998103334 relative error -0.27E-05 XC energy -46.7902133284 electronic energy -830.7348417205 nuclear energy 448.4305575998 total energy -382.3042841207 convergence on density 0.0000000357 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0013410 ( 31 57) (*) 0.0013410 ( 31 57) 2 0.0006704 ( 31 57) (*) 0.0006704 ( 31 57) 3 0.0003724 ( 31 57) (*) 0.0003724 ( 31 57) 4 0.0002309 ( 31 57) 0.0002075 ( 31 57) (*) 5 0.0000209 ( 33 39) 0.0000315 ( 33 39) (*) 6 0.0000091 ( 33 39) 0.0000227 ( 33 39) (*) 7 0.0000010 ( 33 36) 0.0000014 ( 33 36) (*) 8 0.0000003 ( 34 40) 0.0000007 ( 35 38) (*) 9 0.0000001 ( 28 37) 0.0000001 ( 28 37) (*) 10 0.0000000 ( 20 43) 0.0000000 ( 16 45) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01876413 -272.6271 2.0000 2 1 -10.01871569 -272.6258 2.0000 3 3 -10.00788135 -272.3310 2.0000 4 1 -10.00788013 -272.3309 2.0000 5 3 -10.00582613 -272.2750 2.0000 6 1 -10.00579034 -272.2741 2.0000 7 3 -10.00410600 -272.2282 2.0000 8 1 -10.00399929 -272.2253 2.0000 9 3 -9.99149044 -271.8849 2.0000 10 1 -9.99149034 -271.8849 2.0000 11 1 -0.80989061 -22.0385 2.0000 12 3 -0.75640247 -20.5830 2.0000 13 1 -0.71857911 -19.5537 2.0000 14 3 -0.69886711 -19.0173 2.0000 15 3 -0.66371836 -18.0609 2.0000 16 1 -0.58701839 -15.9737 2.0000 17 1 -0.55769159 -15.1757 2.0000 18 3 -0.53347201 -14.5167 2.0000 19 1 -0.50767064 -13.8146 2.0000 20 1 -0.46091296 -12.5422 2.0000 21 3 -0.44019945 -11.9786 2.0000 22 3 -0.40910469 -11.1324 2.0000 23 3 -0.39714814 -10.8071 2.0000 24 1 -0.39384216 -10.7171 2.0000 25 3 -0.37182656 -10.1180 2.0000 26 3 -0.35053366 -9.5386 2.0000 27 1 -0.34810940 -9.4726 2.0000 28 2 -0.32456371 -8.8319 2.0000 29 3 -0.31107700 -8.4649 2.0000 30 1 -0.29247937 -7.9588 2.0000 31 1 -0.28587592 -7.7792 2.0000 32 4 -0.26443060 -7.1956 2.0000 33 2 -0.21222815 -5.7751 2.0000 34 4 -0.19377748 -5.2730 2.0000 35 4 -0.15174325 -4.1292 2.0000 36 2 0.03971024 1.0806 0.0000 37 2 0.09110068 2.4790 0.0000 38 4 0.11076494 3.0141 0.0000 39 2 0.18246062 4.9651 0.0000 40 4 0.27422145 7.4620 0.0000 41 1 0.33548317 9.1291 0.0000 42 3 0.33605009 9.1445 0.0000 43 1 0.37326041 10.1570 0.0000 44 3 0.38164904 10.3853 0.0000 45 1 0.40319631 10.9716 0.0000 46 3 0.40331332 10.9748 0.0000 47 3 0.41940023 11.4126 0.0000 48 1 0.44164437 12.0179 0.0000 49 3 0.46838925 12.7456 0.0000 50 1 0.48688526 13.2490 0.0000 51 1 0.52612577 14.3168 0.0000 52 3 0.54932251 14.9480 0.0000 53 1 0.57862346 15.7453 0.0000 54 3 0.60302309 16.4093 0.0000 55 3 0.62285325 16.9489 0.0000 56 1 0.65441222 17.8076 0.0000 57 1 0.67462863 18.3578 0.0000 58 3 0.72313620 19.6777 0.0000 59 1 0.78375360 21.3272 0.0000 60 3 0.79728357 21.6954 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01876413 -272.6271 1 2.000000 1 bu 2 2 - 2 1 ag -10.01871569 -272.6258 1 2.000000 1 ag 3 3 - 4 1 e? -10.00788135 -272.3310 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00582613 -272.2750 1 2.000000 3 bu 5 6 - 6 3 ag -10.00579034 -272.2741 1 2.000000 3 ag 6 7 - 7 4 bu -10.00410600 -272.2282 1 2.000000 4 bu 7 8 - 8 4 ag -10.00399929 -272.2253 1 2.000000 4 ag 8 9 - 10 2 e? -9.99149044 -271.8849 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.80989061 -22.0385 1 2.000000 6 ag 10 12 - 12 6 bu -0.75640247 -20.5830 1 2.000000 6 bu 11 13 - 13 7 ag -0.71857911 -19.5537 1 2.000000 7 ag 12 14 - 14 7 bu -0.69886711 -19.0173 1 2.000000 7 bu 13 15 - 15 8 bu -0.66371836 -18.0609 1 2.000000 8 bu 14 16 - 16 8 ag -0.58701839 -15.9737 1 2.000000 8 ag 15 17 - 17 9 ag -0.55769159 -15.1757 1 2.000000 9 ag 16 18 - 18 9 bu -0.53347201 -14.5167 1 2.000000 9 bu 17 19 - 19 10 ag -0.50767064 -13.8146 1 2.000000 10 ag 18 20 - 20 11 ag -0.46091296 -12.5422 1 2.000000 11 ag 19 21 - 21 10 bu -0.44019945 -11.9786 1 2.000000 10 bu 20 22 - 22 11 bu -0.40910469 -11.1324 1 2.000000 11 bu 21 23 - 23 12 bu -0.39714814 -10.8071 1 2.000000 12 bu 22 24 - 24 12 ag -0.39384216 -10.7171 1 2.000000 12 ag 23 25 - 25 13 bu -0.37182656 -10.1180 1 2.000000 13 bu 24 26 - 26 14 bu -0.35053366 -9.5386 1 2.000000 14 bu 25 27 - 27 13 ag -0.34810940 -9.4726 1 2.000000 13 ag 26 28 - 28 1 au -0.32456371 -8.8319 1 2.000000 1 au 27 29 - 29 15 bu -0.31107700 -8.4649 1 2.000000 15 bu 28 30 - 30 14 ag -0.29247937 -7.9588 1 2.000000 14 ag 29 31 - 31 15 ag -0.28587592 -7.7792 1 2.000000 15 ag 30 32 - 32 1 bg -0.26443060 -7.1956 1 2.000000 1 bg 31 33 - 33 2 au -0.21222815 -5.7751 1 2.000000 2 au 32 34 - 34 2 bg -0.19377748 -5.2730 1 2.000000 2 bg 33 35 - 35 3 bg -0.15174325 -4.1292 1 2.000000 3 bg 34 36 - 36 3 au 0.03971024 1.0806 1 0.000000 3 au 35 37 - 37 4 au 0.09110068 2.4790 1 0.000000 4 au 36 38 - 38 4 bg 0.11076494 3.0141 1 0.000000 4 bg 37 39 - 39 5 au 0.18246062 4.9651 1 0.000000 5 au 38 40 - 40 5 bg 0.27422145 7.4620 1 0.000000 5 bg 39 41 - 41 16 ag 0.33548317 9.1291 1 0.000000 16 ag 40 42 - 42 16 bu 0.33605009 9.1445 1 0.000000 16 bu 41 43 - 43 17 ag 0.37326041 10.1570 1 0.000000 17 ag 42 44 - 44 17 bu 0.38164904 10.3853 1 0.000000 17 bu 43 45 - 45 18 ag 0.40319631 10.9716 1 0.000000 18 ag 44 46 - 46 18 bu 0.40331332 10.9748 1 0.000000 18 bu 45 47 - 47 19 bu 0.41940023 11.4126 1 0.000000 19 bu 46 48 - 48 19 ag 0.44164437 12.0179 1 0.000000 19 ag 47 49 - 49 20 bu 0.46838925 12.7456 1 0.000000 20 bu 48 50 - 50 20 ag 0.48688526 13.2490 1 0.000000 20 ag 49 51 - 51 21 ag 0.52612577 14.3168 1 0.000000 21 ag 50 52 - 52 21 bu 0.54932251 14.9480 1 0.000000 21 bu 51 53 - 53 22 ag 0.57862346 15.7453 1 0.000000 22 ag 52 54 - 54 22 bu 0.60302309 16.4093 1 0.000000 22 bu 53 55 - 55 23 bu 0.62285325 16.9489 1 0.000000 23 bu 54 56 - 56 23 ag 0.65441222 17.8076 1 0.000000 23 ag 55 57 - 57 24 ag 0.67462863 18.3578 1 0.000000 24 ag 56 58 - 58 24 bu 0.72313620 19.6777 1 0.000000 24 bu 57 59 - 59 25 ag 0.78375360 21.3272 1 0.000000 25 ag 58 60 - 60 25 bu 0.79728357 21.6954 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0188 -10.0187 -10.0079 -10.0079 -10.0058 -10.0058 -10.0041 -10.0040 -9.9915 -9.9915 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6992 0.6991 -0.0315 0.0317 0.0241 -0.0165 0.0145 -0.0237 0.0005 -0.0005 2 1 c s -0.0317 0.0315 0.0041 -0.0040 -0.0068 0.0040 -0.0047 0.0064 0.0002 -0.0002 3 1 c x 0.0000 0.0000 0.0002 -0.0002 0.0030 -0.0045 -0.0043 0.0028 0.0000 0.0000 4 1 c y -0.0009 0.0006 -0.0042 0.0042 -0.0027 0.0016 -0.0019 0.0027 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6992 0.6991 0.0315 0.0317 -0.0241 -0.0165 -0.0145 -0.0237 -0.0005 -0.0005 7 2 c s 0.0317 0.0315 -0.0041 -0.0040 0.0068 0.0040 0.0047 0.0064 -0.0002 -0.0002 8 2 c x 0.0000 0.0000 0.0002 0.0002 0.0030 0.0045 -0.0043 -0.0028 0.0000 0.0000 9 2 c y -0.0009 -0.0006 -0.0042 -0.0042 -0.0027 -0.0016 -0.0019 -0.0027 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0197 -0.0199 0.0060 -0.0098 0.6878 -0.6825 -0.1311 -0.1560 0.0002 -0.0007 12 3 c s 0.0078 -0.0070 0.0004 -0.0005 0.0316 -0.0315 0.0008 -0.0005 0.0000 0.0001 13 3 c x 0.0040 -0.0038 0.0002 -0.0002 0.0009 -0.0006 -0.0001 0.0000 0.0000 0.0000 14 3 c y -0.0020 0.0024 0.0000 0.0000 0.0015 -0.0016 0.0043 0.0042 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0197 -0.0199 -0.0060 -0.0098 -0.6878 -0.6825 0.1311 -0.1560 -0.0002 -0.0007 17 4 c s -0.0078 -0.0070 -0.0004 -0.0005 -0.0316 -0.0315 -0.0008 -0.0005 0.0000 0.0001 18 4 c x 0.0040 0.0038 0.0002 0.0002 0.0009 0.0006 -0.0001 0.0000 0.0000 0.0000 19 4 c y -0.0020 -0.0024 0.0000 0.0000 0.0015 0.0016 0.0043 -0.0042 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0176 -0.0182 -0.0040 -0.0057 -0.1297 0.1556 -0.6881 -0.6827 -0.0016 -0.0017 22 5 c s -0.0077 -0.0069 -0.0003 -0.0003 -0.0123 0.0133 -0.0292 -0.0285 0.0000 0.0000 23 5 c x -0.0039 -0.0038 -0.0001 -0.0002 -0.0002 0.0002 -0.0008 -0.0004 0.0000 0.0000 24 5 c y -0.0020 -0.0024 0.0000 0.0000 0.0045 -0.0044 -0.0001 -0.0005 0.0002 0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s 0.0176 -0.0182 0.0040 -0.0057 0.1297 0.1556 0.6881 -0.6827 0.0016 -0.0017 27 6 c s 0.0077 -0.0069 0.0003 -0.0003 0.0123 0.0133 0.0292 -0.0285 0.0000 0.0000 28 6 c x -0.0039 0.0038 -0.0001 0.0002 -0.0002 -0.0002 -0.0008 0.0004 0.0000 0.0000 29 6 c y -0.0020 0.0024 0.0000 0.0000 0.0045 0.0044 -0.0001 0.0005 0.0002 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s -0.0003 0.0002 0.0000 0.0000 -0.0062 0.0062 0.0010 0.0014 0.0000 0.0000 32 8 h s 0.0003 0.0002 0.0000 0.0000 0.0062 0.0062 -0.0010 0.0014 0.0000 0.0000 33 9 h s 0.0003 0.0002 -0.0001 -0.0001 0.0014 -0.0015 0.0062 0.0063 -0.0002 -0.0002 34 10 h s -0.0003 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3760 -0.4130 0.0071 0.2249 0.2595 0.0024 -0.5235 0.5275 -0.2852 40 12 c s 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3760 -0.4130 -0.0071 -0.2249 0.2595 0.0024 0.5235 0.5275 0.2852 45 13 h s 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2730 -0.4163 0.0216 0.3943 -0.4526 0.0180 0.5252 -0.3769 0.1536 52 16 c s 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2730 -0.4163 -0.0216 -0.3943 -0.4526 0.0180 -0.5252 -0.3769 -0.1536 57 17 h s 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 216.00 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 216.00 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0028430 0.0028430 0.0042380 -0.0042380 0.0049298 -0.0049298 -0.0045816 0.0045816 e/y 0.0012126 -0.0012126 -0.0017646 0.0017646 0.0030607 -0.0030607 -0.0020167 0.0020167 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0029360 0.0029360 0.0057485 -0.0057485 -0.0024247 0.0024247 0.0028938 -0.0028938 e/y 0.0031836 -0.0031836 0.0037111 -0.0037111 -0.0004656 0.0004656 -0.0064076 0.0064076 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0033912 0.0033912 -0.0002838 0.0002838 e/y -0.0062079 0.0062079 0.0019596 -0.0019596 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 227.05 seconds nserch update npts func gnorm alpha icode 5 5 5 -382.30428412 0.02299637 1.00000 1 previous energy -382.30338106 convergence -0.00090306 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -0.0002361 -2.7066279 0.0000000 -0.0028430 0.0012126 0.0000000 2 c 6.0 0.0002361 2.7066279 0.0000000 0.0028430 -0.0012126 0.0000000 3 c 6.0 -2.3054025 -1.3447431 0.0000000 0.0042380 -0.0017646 0.0000000 4 c 6.0 2.3054025 1.3447431 0.0000000 -0.0042380 0.0017646 0.0000000 5 c 6.0 -2.2915193 1.3076344 0.0000000 0.0049298 0.0030607 0.0000000 6 c 6.0 2.2915193 -1.3076344 0.0000000 -0.0049298 -0.0030607 0.0000000 7 h 1.0 -4.1220950 -2.3735125 0.0000000 -0.0045816 -0.0020167 0.0000000 8 h 1.0 4.1220950 2.3735125 0.0000000 0.0045816 0.0020167 0.0000000 9 h 1.0 -4.1078563 2.3220748 0.0000000 -0.0029360 0.0031836 0.0000000 10 h 1.0 4.1078563 -2.3220748 0.0000000 0.0029360 -0.0031836 0.0000000 11 c 6.0 -0.0349818 5.5357884 0.0000000 0.0057485 0.0037111 0.0000000 12 c 6.0 0.0349818 -5.5357884 0.0000000 -0.0057485 -0.0037111 0.0000000 13 h 1.0 1.8016948 6.4951509 0.0000000 -0.0024247 -0.0004656 0.0000000 14 h 1.0 -1.8016948 -6.4951509 0.0000000 0.0024247 0.0004656 0.0000000 15 c 6.0 -2.1954746 6.8651811 0.0000000 0.0028938 -0.0064076 0.0000000 16 c 6.0 2.1954746 -6.8651811 0.0000000 -0.0028938 0.0064076 0.0000000 17 h 1.0 -4.0420170 5.9057824 0.0000000 -0.0033912 -0.0062079 0.0000000 18 h 1.0 4.0420170 -5.9057824 0.0000000 0.0033912 0.0062079 0.0000000 19 h 1.0 -2.2243102 8.9411082 0.0000000 -0.0002838 0.0019596 0.0000000 20 h 1.0 2.2243102 -8.9411082 0.0000000 0.0002838 -0.0019596 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0064076 ( tolg = 0.0010000 ) previous largest component 0.0068038 ======================================================================================================== commence scf/gradient treatment at 227.05 seconds search 6 ******************* point 6 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0048550 -2.7109337 0.0000000 6.00 c -0.0048550 2.7109337 0.0000000 6.00 c -2.3108824 -1.3524630 0.0000000 6.00 c 2.3108824 1.3524630 0.0000000 6.00 c -2.2948813 1.2998204 0.0000000 6.00 c 2.2948813 -1.2998204 0.0000000 6.00 c -4.1314724 -2.3770550 0.0000000 1.00 h 4.1314724 2.3770550 0.0000000 1.00 h -4.1142349 2.3049214 0.0000000 1.00 h 4.1142349 -2.3049214 0.0000000 1.00 h -0.0467466 5.5434995 0.0000000 6.00 c 0.0467466 -5.5434995 0.0000000 6.00 c 1.8153946 6.4698982 0.0000000 1.00 h -1.8153946 -6.4698982 0.0000000 1.00 h -2.2020293 6.8880552 0.0000000 6.00 c 2.2020293 -6.8880552 0.0000000 6.00 c -4.0568291 5.9431548 0.0000000 1.00 h 4.0568291 -5.9431548 0.0000000 1.00 h -2.2311196 8.9627121 0.0000000 1.00 h 2.2311196 -8.9627121 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6847872 1--6 2.6898813 1-12 2.8328756 2--4 2.6847872 2--5 2.6898813 2-11 2.8328756 3--5 2.6523316 (1.4207283) (1.4234240) (1.4990933) (1.4207283) (1.4234240) (1.4990933) (1.4035535) 3--7 2.0890996 4--6 2.6523316 4--8 2.0890996 5--9 2.0785273 6-10 2.0785273 11-13 2.0798520 11-15 2.5402900 (1.1055040) (1.4035535) (1.1055040) (1.0999094) (1.0999094) (1.1006103) (1.3442637) 12-14 2.0798520 12-16 2.5402900 15-17 2.0816145 15-19 2.0748609 16-18 2.0816145 16-20 2.0748609 (1.1006103) (1.3442637) (1.1015430) (1.0979692) (1.1015430) (1.0979692) =========== bond angles =========== 1--3--5 120.051317 1--3--7 120.233077 1--6--4 121.987018 1--6-10 119.440206 1-12-14 115.602636 1-12-16 122.804943 2--4--6 120.051317 2--4--8 120.233077 2--5--3 121.987018 2--5--9 119.440206 2-11-13 115.602636 2-11-15 122.804943 3--1--6 117.961665 3--1-12 121.244276 3--5--9 118.572776 4--2--5 117.961665 4--2-11 121.244276 4--6-10 118.572776 5--2-11 120.794060 5--3--7 119.715606 6--1-12 120.794060 6--4--8 119.715606 11-15-17 121.046462 11-15-19 122.760976 12-16-18 121.046462 12-16-20 122.760976 13-11-15 121.592421 14-12-16 121.592421 17-15-19 116.192562 18-16-20 116.192562 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 227.07 seconds end of 2-electron integral evaluation at 227.29 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.618151674666 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30479969 -829.92295137 -829.92295137 0.00120068 1.000 1.000 0.000000000 2 2 -382.30484563 -829.92299730 -0.00004593 0.00060536 1.000 1.000 0.000000000 3 3 -382.30485863 -829.92301031 -0.00001301 0.00037544 1.000 0.000 0.000000000 4 0 -382.30486310 -829.92301477 -0.00000446 0.00018748 0.000 0.000 0.000000081 5 1 -382.30486540 -829.92301707 -0.00000230 0.00003904 0.000 0.000 0.000000014 6 2 -382.30486541 -829.92301709 -0.00000001 0.00003998 0.000 0.000 0.000000001 7 3 -382.30486543 -829.92301710 -0.00000002 0.00000534 0.000 0.000 0.000000000 8 4 -382.30486543 -829.92301710 0.00000000 0.00000158 0.000 0.000 0.000000000 9 5 -382.30486543 -829.92301710 0.00000000 0.00000034 0.000 0.000 0.000000000 10 6 -382.30486543 -829.92301710 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 251.65 seconds -------------- number of quadrature points 110057 integrated electron count 69.9997991741 relative error -0.29E-05 XC energy -46.7811827444 electronic energy -829.9230171023 nuclear energy 447.6181516747 total energy -382.3048654276 convergence on density 0.0000000894 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0012007 ( 24 57) (*) 0.0012007 ( 24 57) 2 0.0006054 ( 23 52) (*) 0.0006054 ( 23 52) 3 0.0003754 ( 24 57) (*) 0.0003754 ( 24 57) 4 0.0002219 ( 24 57) 0.0001875 ( 30 46) (*) 5 0.0000346 ( 33 36) 0.0000390 ( 33 36) (*) 6 0.0000170 ( 35 38) 0.0000400 ( 35 38) (*) 7 0.0000027 ( 28 39) 0.0000053 ( 35 40) (*) 8 0.0000007 ( 33 39) 0.0000016 ( 33 39) (*) 9 0.0000002 ( 22 45) 0.0000003 ( 35 40) (*) 10 0.0000000 ( 23 52) 0.0000000 ( 25 41) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01865037 -272.6240 2.0000 2 1 -10.01860241 -272.6227 2.0000 3 3 -10.00825473 -272.3411 2.0000 4 1 -10.00825344 -272.3411 2.0000 5 3 -10.00594406 -272.2782 2.0000 6 1 -10.00590744 -272.2773 2.0000 7 3 -10.00399463 -272.2252 2.0000 8 1 -10.00388993 -272.2224 2.0000 9 3 -9.99190936 -271.8963 2.0000 10 1 -9.99190927 -271.8963 2.0000 11 1 -0.80861592 -22.0038 2.0000 12 3 -0.75503801 -20.5458 2.0000 13 1 -0.71762899 -19.5279 2.0000 14 3 -0.69873595 -19.0138 2.0000 15 3 -0.66303135 -18.0422 2.0000 16 1 -0.58699069 -15.9730 2.0000 17 1 -0.55722728 -15.1631 2.0000 18 3 -0.53335657 -14.5135 2.0000 19 1 -0.50783129 -13.8189 2.0000 20 1 -0.45883990 -12.4858 2.0000 21 3 -0.43913199 -11.9495 2.0000 22 3 -0.40899588 -11.1295 2.0000 23 3 -0.39665354 -10.7936 2.0000 24 1 -0.39447161 -10.7342 2.0000 25 3 -0.37194222 -10.1212 2.0000 26 3 -0.35077455 -9.5452 2.0000 27 1 -0.34806681 -9.4715 2.0000 28 2 -0.32353568 -8.8039 2.0000 29 3 -0.31013627 -8.4393 2.0000 30 1 -0.29175687 -7.9392 2.0000 31 1 -0.28580091 -7.7771 2.0000 32 4 -0.26351809 -7.1708 2.0000 33 2 -0.21189782 -5.7661 2.0000 34 4 -0.19377216 -5.2729 2.0000 35 4 -0.15129723 -4.1170 2.0000 36 2 0.03898725 1.0609 0.0000 37 2 0.09117708 2.4811 0.0000 38 4 0.11030567 3.0016 0.0000 39 2 0.18163762 4.9427 0.0000 40 4 0.27297544 7.4281 0.0000 41 3 0.33502714 9.1166 0.0000 42 1 0.33502766 9.1167 0.0000 43 1 0.37065159 10.0860 0.0000 44 3 0.38119931 10.3731 0.0000 45 3 0.40354336 10.9811 0.0000 46 1 0.40473707 11.0136 0.0000 47 3 0.41873441 11.3945 0.0000 48 1 0.43849659 11.9322 0.0000 49 3 0.46455708 12.6414 0.0000 50 1 0.48624844 13.2316 0.0000 51 1 0.52297626 14.2310 0.0000 52 3 0.54781899 14.9071 0.0000 53 1 0.57690218 15.6985 0.0000 54 3 0.60133586 16.3633 0.0000 55 3 0.61864438 16.8343 0.0000 56 1 0.65149852 17.7283 0.0000 57 1 0.67197533 18.2856 0.0000 58 3 0.72131413 19.6281 0.0000 59 1 0.78111500 21.2554 0.0000 60 3 0.79378481 21.6002 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01865037 -272.6240 1 2.000000 1 bu 2 2 - 2 1 ag -10.01860241 -272.6227 1 2.000000 1 ag 3 3 - 4 1 e? -10.00825473 -272.3411 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00594406 -272.2782 1 2.000000 3 bu 5 6 - 6 3 ag -10.00590744 -272.2773 1 2.000000 3 ag 6 7 - 7 4 bu -10.00399463 -272.2252 1 2.000000 4 bu 7 8 - 8 4 ag -10.00388993 -272.2224 1 2.000000 4 ag 8 9 - 10 2 e? -9.99190936 -271.8963 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.80861592 -22.0038 1 2.000000 6 ag 10 12 - 12 6 bu -0.75503801 -20.5458 1 2.000000 6 bu 11 13 - 13 7 ag -0.71762899 -19.5279 1 2.000000 7 ag 12 14 - 14 7 bu -0.69873595 -19.0138 1 2.000000 7 bu 13 15 - 15 8 bu -0.66303135 -18.0422 1 2.000000 8 bu 14 16 - 16 8 ag -0.58699069 -15.9730 1 2.000000 8 ag 15 17 - 17 9 ag -0.55722728 -15.1631 1 2.000000 9 ag 16 18 - 18 9 bu -0.53335657 -14.5135 1 2.000000 9 bu 17 19 - 19 10 ag -0.50783129 -13.8189 1 2.000000 10 ag 18 20 - 20 11 ag -0.45883990 -12.4858 1 2.000000 11 ag 19 21 - 21 10 bu -0.43913199 -11.9495 1 2.000000 10 bu 20 22 - 22 11 bu -0.40899588 -11.1295 1 2.000000 11 bu 21 23 - 23 12 bu -0.39665354 -10.7936 1 2.000000 12 bu 22 24 - 24 12 ag -0.39447161 -10.7342 1 2.000000 12 ag 23 25 - 25 13 bu -0.37194222 -10.1212 1 2.000000 13 bu 24 26 - 26 14 bu -0.35077455 -9.5452 1 2.000000 14 bu 25 27 - 27 13 ag -0.34806681 -9.4715 1 2.000000 13 ag 26 28 - 28 1 au -0.32353568 -8.8039 1 2.000000 1 au 27 29 - 29 15 bu -0.31013627 -8.4393 1 2.000000 15 bu 28 30 - 30 14 ag -0.29175687 -7.9392 1 2.000000 14 ag 29 31 - 31 15 ag -0.28580091 -7.7771 1 2.000000 15 ag 30 32 - 32 1 bg -0.26351809 -7.1708 1 2.000000 1 bg 31 33 - 33 2 au -0.21189782 -5.7661 1 2.000000 2 au 32 34 - 34 2 bg -0.19377216 -5.2729 1 2.000000 2 bg 33 35 - 35 3 bg -0.15129723 -4.1170 1 2.000000 3 bg 34 36 - 36 3 au 0.03898725 1.0609 1 0.000000 3 au 35 37 - 37 4 au 0.09117708 2.4811 1 0.000000 4 au 36 38 - 38 4 bg 0.11030567 3.0016 1 0.000000 4 bg 37 39 - 39 5 au 0.18163762 4.9427 1 0.000000 5 au 38 40 - 40 5 bg 0.27297544 7.4281 1 0.000000 5 bg 39 41 - 42 3 e? 0.33502714 9.1166 2 0.000000 16 ag 16 bu 40 43 - 43 17 ag 0.37065159 10.0860 1 0.000000 17 ag 41 44 - 44 17 bu 0.38119931 10.3731 1 0.000000 17 bu 42 45 - 45 18 bu 0.40354336 10.9811 1 0.000000 18 bu 43 46 - 46 18 ag 0.40473707 11.0136 1 0.000000 18 ag 44 47 - 47 19 bu 0.41873441 11.3945 1 0.000000 19 bu 45 48 - 48 19 ag 0.43849659 11.9322 1 0.000000 19 ag 46 49 - 49 20 bu 0.46455708 12.6414 1 0.000000 20 bu 47 50 - 50 20 ag 0.48624844 13.2316 1 0.000000 20 ag 48 51 - 51 21 ag 0.52297626 14.2310 1 0.000000 21 ag 49 52 - 52 21 bu 0.54781899 14.9071 1 0.000000 21 bu 50 53 - 53 22 ag 0.57690218 15.6985 1 0.000000 22 ag 51 54 - 54 22 bu 0.60133586 16.3633 1 0.000000 22 bu 52 55 - 55 23 bu 0.61864438 16.8343 1 0.000000 23 bu 53 56 - 56 23 ag 0.65149852 17.7283 1 0.000000 23 ag 54 57 - 57 24 ag 0.67197533 18.2856 1 0.000000 24 ag 55 58 - 58 24 bu 0.72131413 19.6281 1 0.000000 24 bu 56 59 - 59 25 ag 0.78111500 21.2554 1 0.000000 25 ag 57 60 - 60 25 bu 0.79378481 21.6002 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0187 -10.0186 -10.0083 -10.0083 -10.0059 -10.0059 -10.0040 -10.0039 -9.9919 -9.9919 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6991 -0.6991 -0.0330 0.0333 0.0246 -0.0177 0.0151 0.0236 0.0005 0.0005 2 1 c s 0.0316 -0.0314 0.0040 -0.0039 -0.0066 0.0041 -0.0048 -0.0062 0.0002 0.0002 3 1 c x 0.0000 0.0000 0.0002 -0.0002 0.0031 -0.0044 -0.0042 -0.0029 0.0000 0.0000 4 1 c y 0.0009 -0.0006 -0.0042 0.0042 -0.0027 0.0016 -0.0020 -0.0026 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6991 -0.6991 0.0330 0.0333 -0.0246 -0.0177 -0.0151 0.0236 -0.0005 0.0005 7 2 c s -0.0316 -0.0314 -0.0040 -0.0039 0.0066 0.0041 0.0048 -0.0062 -0.0002 0.0002 8 2 c x 0.0000 0.0000 0.0002 0.0002 0.0031 0.0044 -0.0042 0.0029 0.0000 0.0000 9 2 c y 0.0009 0.0006 -0.0042 -0.0042 -0.0027 -0.0016 -0.0020 0.0026 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s -0.0205 0.0206 0.0056 -0.0091 0.6906 -0.6865 -0.1152 0.1377 0.0003 0.0007 12 3 c s -0.0078 0.0070 0.0004 -0.0005 0.0316 -0.0314 0.0015 -0.0004 0.0000 -0.0001 13 3 c x -0.0040 0.0038 0.0002 -0.0002 0.0009 -0.0006 -0.0001 -0.0001 0.0000 0.0000 14 3 c y 0.0020 -0.0024 0.0000 0.0000 0.0015 -0.0015 0.0043 -0.0042 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s 0.0205 0.0206 -0.0056 -0.0091 -0.6906 -0.6865 0.1152 0.1377 -0.0003 0.0007 17 4 c s 0.0078 0.0070 -0.0004 -0.0005 -0.0316 -0.0314 -0.0015 -0.0004 0.0000 -0.0001 18 4 c x -0.0040 -0.0038 0.0002 0.0002 0.0009 0.0006 -0.0001 0.0001 0.0000 0.0000 19 4 c y 0.0020 0.0024 0.0000 0.0000 0.0015 0.0015 0.0043 0.0042 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s 0.0177 0.0184 -0.0036 -0.0052 -0.1137 0.1373 -0.6909 0.6866 -0.0016 0.0017 22 5 c s 0.0077 0.0068 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0.0166 -0.1555 0.0000 0.0334 -0.0081 32 8 h s 0.0829 0.2501 0.0519 0.0159 -0.2350 -0.0166 -0.1555 0.0000 -0.0334 -0.0081 33 9 h s 0.0458 0.2429 -0.0923 -0.1171 0.2207 0.0465 0.0079 0.0000 -0.0857 -0.2270 34 10 h s -0.0458 -0.2429 0.0923 -0.1171 -0.2207 -0.0465 0.0079 0.0000 0.0857 -0.2270 35 11 c s 0.0158 -0.0150 -0.0004 -0.0244 -0.0036 0.0017 -0.0159 0.0000 0.0036 -0.0205 36 11 c s -0.0460 0.0431 -0.0068 0.0679 0.0089 0.0098 0.0653 0.0000 -0.0119 0.0855 37 11 c x 0.1941 -0.0221 -0.1050 -0.2840 -0.0066 0.2524 0.1925 0.0000 0.1399 0.0187 38 11 c y 0.1417 0.0786 0.1851 0.0259 0.1161 -0.1032 -0.0195 0.0000 0.2212 -0.2692 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1764 0.0000 0.0000 40 12 c s -0.0158 0.0150 0.0004 -0.0244 0.0036 -0.0017 -0.0159 0.0000 -0.0036 -0.0205 41 12 c s 0.0460 -0.0431 0.0068 0.0679 -0.0089 -0.0098 0.0653 0.0000 0.0119 0.0855 42 12 c x 0.1941 -0.0221 -0.1050 0.2840 -0.0066 0.2524 -0.1925 0.0000 0.1399 -0.0187 43 12 c y 0.1417 0.0786 0.1851 -0.0259 0.1161 -0.1032 0.0195 0.0000 0.2212 0.2692 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1764 0.0000 0.0000 45 13 h s 0.1549 0.0483 -0.0122 -0.1628 0.0339 0.1686 0.1831 0.0000 0.2347 -0.0733 46 14 h s -0.1549 -0.0483 0.0122 -0.1628 -0.0339 -0.1686 0.1831 0.0000 -0.2347 -0.0733 47 15 c s -0.0106 0.0141 -0.0004 -0.0069 0.0066 0.0216 0.0071 0.0000 -0.0013 0.0066 48 15 c s 0.0410 -0.0533 -0.0111 0.0068 -0.0285 -0.0608 -0.0163 0.0000 0.0038 -0.0146 49 15 c x 0.0128 0.0476 0.2457 0.1351 0.1020 -0.1897 -0.2565 0.0000 -0.1406 -0.0846 50 15 c y 0.2347 -0.1204 0.0795 -0.3059 0.0077 0.1813 -0.1683 0.0000 -0.2062 0.1195 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0964 0.0000 0.0000 52 16 c s 0.0106 -0.0141 0.0004 -0.0069 -0.0066 -0.0216 0.0071 0.0000 0.0013 0.0066 53 16 c s -0.0410 0.0533 0.0111 0.0068 0.0285 0.0608 -0.0163 0.0000 -0.0038 -0.0146 54 16 c x 0.0128 0.0476 0.2457 -0.1351 0.1020 -0.1897 0.2565 0.0000 -0.1406 0.0846 55 16 c y 0.2347 -0.1204 0.0795 0.3059 0.0077 0.1813 0.1683 0.0000 -0.2062 -0.1195 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0964 0.0000 0.0000 57 17 h s -0.0651 0.0184 -0.2185 -0.0006 -0.0616 0.0648 0.2773 0.0000 0.2307 -0.0448 58 18 h s 0.0651 -0.0184 0.2185 -0.0006 0.0616 -0.0648 0.2773 0.0000 -0.2307 -0.0448 59 19 h s 0.1864 -0.1196 0.0596 -0.2479 -0.0084 0.1391 -0.1693 0.0000 -0.2210 0.1296 60 20 h s -0.1864 0.1196 -0.0596 -0.2479 0.0084 -0.1391 -0.1693 0.0000 0.2210 0.1296 -0.2858 -0.2635 -0.2119 -0.1938 -0.1513 0.0390 0.0912 0.1103 0.1816 0.2730 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.2840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.1303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 -0.3467 -0.0207 -0.0197 0.3896 -0.4413 -0.0298 0.0234 0.4985 0.5430 6 2 c s -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.1303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 0.3467 -0.0207 0.0197 -0.3896 -0.4413 -0.0298 -0.0234 0.4985 -0.5430 11 3 c s -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 -0.1297 -0.1840 -0.4708 0.2000 0.2314 0.5816 -0.2365 -0.1702 -0.4662 16 4 c s -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1297 -0.1840 0.4708 -0.2000 0.2314 0.5816 0.2365 -0.1702 0.4662 21 5 c s 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1320 -0.1773 -0.4494 -0.2479 0.2752 -0.5541 0.2297 -0.1996 0.4672 26 6 c s 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1320 -0.1773 0.4494 0.2479 0.2752 -0.5541 -0.2297 -0.1996 -0.4672 31 7 h s -0.2600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3770 0.4129 -0.0070 0.2231 -0.2587 0.0054 -0.5233 -0.5276 0.2851 40 12 c s -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3770 0.4129 0.0070 -0.2231 -0.2587 0.0054 0.5233 -0.5276 -0.2851 45 13 h s -0.1734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.1058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2740 0.4166 -0.0210 0.3943 0.4520 0.0137 0.5244 0.3771 -0.1537 52 16 c s -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.1058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2740 0.4166 0.0210 -0.3943 0.4520 0.0137 -0.5244 0.3771 0.1537 57 17 h s -0.1146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 251.66 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 251.66 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0031339 0.0031339 0.0005621 -0.0005621 0.0032257 -0.0032257 -0.0053569 0.0053569 e/y -0.0003901 0.0003901 -0.0006380 0.0006380 0.0019935 -0.0019935 -0.0018078 0.0018078 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0023648 0.0023648 0.0029040 -0.0029040 0.0014167 -0.0014167 0.0015205 -0.0015205 e/y 0.0019456 -0.0019456 0.0037911 -0.0037911 -0.0011930 0.0011930 -0.0041385 0.0041385 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0038589 0.0038589 -0.0012315 0.0012315 e/y -0.0052232 0.0052232 0.0013631 -0.0013631 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 262.70 seconds nserch update npts func gnorm alpha icode 6 6 6 -382.30486543 0.01775617 1.00000 1 previous energy -382.30428412 convergence -0.00058131 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0048550 -2.7109337 0.0000000 -0.0031339 -0.0003901 0.0000000 2 c 6.0 -0.0048550 2.7109337 0.0000000 0.0031339 0.0003901 0.0000000 3 c 6.0 -2.3108824 -1.3524630 0.0000000 0.0005621 -0.0006380 0.0000000 4 c 6.0 2.3108824 1.3524630 0.0000000 -0.0005621 0.0006380 0.0000000 5 c 6.0 -2.2948813 1.2998204 0.0000000 0.0032257 0.0019935 0.0000000 6 c 6.0 2.2948813 -1.2998204 0.0000000 -0.0032257 -0.0019935 0.0000000 7 h 1.0 -4.1314724 -2.3770550 0.0000000 -0.0053569 -0.0018078 0.0000000 8 h 1.0 4.1314724 2.3770550 0.0000000 0.0053569 0.0018078 0.0000000 9 h 1.0 -4.1142349 2.3049214 0.0000000 -0.0023648 0.0019456 0.0000000 10 h 1.0 4.1142349 -2.3049214 0.0000000 0.0023648 -0.0019456 0.0000000 11 c 6.0 -0.0467466 5.5434995 0.0000000 0.0029040 0.0037911 0.0000000 12 c 6.0 0.0467466 -5.5434995 0.0000000 -0.0029040 -0.0037911 0.0000000 13 h 1.0 1.8153946 6.4698982 0.0000000 0.0014167 -0.0011930 0.0000000 14 h 1.0 -1.8153946 -6.4698982 0.0000000 -0.0014167 0.0011930 0.0000000 15 c 6.0 -2.2020293 6.8880552 0.0000000 0.0015205 -0.0041385 0.0000000 16 c 6.0 2.2020293 -6.8880552 0.0000000 -0.0015205 0.0041385 0.0000000 17 h 1.0 -4.0568291 5.9431548 0.0000000 -0.0038589 -0.0052232 0.0000000 18 h 1.0 4.0568291 -5.9431548 0.0000000 0.0038589 0.0052232 0.0000000 19 h 1.0 -2.2311196 8.9627121 0.0000000 -0.0012315 0.0013631 0.0000000 20 h 1.0 2.2311196 -8.9627121 0.0000000 0.0012315 -0.0013631 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053569 ( tolg = 0.0010000 ) previous largest component 0.0064076 ======================================================================================================== commence scf/gradient treatment at 262.70 seconds search 7 ******************* point 7 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0115817 -2.7114539 0.0000000 6.00 c -0.0115817 2.7114539 0.0000000 6.00 c -2.3125518 -1.3571264 0.0000000 6.00 c 2.3125518 1.3571264 0.0000000 6.00 c -2.2995425 1.2929330 0.0000000 6.00 c 2.2995425 -1.2929330 0.0000000 6.00 c -4.1313186 -2.3775239 0.0000000 1.00 h 4.1313186 2.3775239 0.0000000 1.00 h -4.1161117 2.2923745 0.0000000 1.00 h 4.1161117 -2.2923745 0.0000000 1.00 h -0.0571876 5.5456267 0.0000000 6.00 c 0.0571876 -5.5456267 0.0000000 6.00 c 1.8205586 6.4552067 0.0000000 1.00 h -1.8205586 -6.4552067 0.0000000 1.00 h -2.2060604 6.9054192 0.0000000 6.00 c 2.2060604 -6.9054192 0.0000000 6.00 c -4.0619083 5.9726204 0.0000000 1.00 h 4.0619083 -5.9726204 0.0000000 1.00 h -2.2336382 8.9755540 0.0000000 1.00 h 2.2336382 -8.9755540 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6899441 1--6 2.6920190 1-12 2.8345396 2--4 2.6899441 2--5 2.6920190 2-11 2.8345396 3--5 2.6500914 (1.4234572) (1.4245552) (1.4999739) (1.4234572) (1.4245552) (1.4999739) (1.4023681) 3--7 2.0854553 4--6 2.6500914 4--8 2.0854553 5--9 2.0733565 6-10 2.0733565 11-13 2.0864484 11-15 2.5429687 (1.1035755) (1.4023681) (1.1035755) (1.0971731) (1.0971731) (1.1041010) (1.3456812) 12-14 2.0864484 12-16 2.5429687 15-17 2.0770857 15-19 2.0703185 16-18 2.0770857 16-20 2.0703185 (1.1041010) (1.3456812) (1.0991465) (1.0955654) (1.0991465) (1.0955654) =========== bond angles =========== 1--3--5 119.949101 1--3--7 120.475548 1--6--4 122.079910 1--6-10 119.382608 1-12-14 114.923650 1-12-16 123.247252 2--4--6 119.949101 2--4--8 120.475548 2--5--3 122.079910 2--5--9 119.382608 2-11-13 114.923650 2-11-15 123.247252 3--1--6 117.970988 3--1-12 121.152259 3--5--9 118.537482 4--2--5 117.970988 4--2-11 121.152259 4--6-10 118.537482 5--2-11 120.876752 5--3--7 119.575351 6--1-12 120.876752 6--4--8 119.575351 11-15-17 120.989316 11-15-19 123.088594 12-16-18 120.989316 12-16-20 123.088594 13-11-15 121.829099 14-12-16 121.829099 17-15-19 115.922090 18-16-20 115.922090 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 -180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 262.72 seconds end of 2-electron integral evaluation at 262.95 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.220751664142 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30519645 -829.52594812 -829.52594812 0.00094977 1.000 1.000 0.000000000 2 2 -382.30522439 -829.52597606 -0.00002794 0.00049878 1.000 1.000 0.000000000 3 3 -382.30523193 -829.52598359 -0.00000753 0.00033129 1.000 0.000 0.000000000 4 0 -382.30523456 -829.52598622 -0.00000263 0.00015918 0.000 0.000 0.000000053 5 1 -382.30523588 -829.52598755 -0.00000133 0.00003807 0.000 0.000 0.000000007 6 2 -382.30523590 -829.52598756 -0.00000002 0.00003531 0.000 0.000 0.000000000 7 3 -382.30523591 -829.52598758 -0.00000001 0.00000685 0.000 0.000 0.000000000 8 4 -382.30523591 -829.52598758 0.00000000 0.00000263 0.000 0.000 0.000000000 9 5 -382.30523591 -829.52598758 0.00000000 0.00000029 0.000 0.000 0.000000000 10 6 -382.30523591 -829.52598758 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 287.28 seconds -------------- number of quadrature points 110053 integrated electron count 69.9998080912 relative error -0.27E-05 XC energy -46.7794067330 electronic energy -829.5259875776 nuclear energy 447.2207516641 total energy -382.3052359135 convergence on density 0.0000000841 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0009498 ( 26 60) (*) 0.0009498 ( 26 60) 2 0.0004988 ( 24 57) (*) 0.0004988 ( 24 57) 3 0.0003313 ( 24 57) (*) 0.0003313 ( 24 57) 4 0.0001888 ( 24 57) 0.0001592 ( 35 38) (*) 5 0.0000218 ( 33 36) 0.0000381 ( 33 39) (*) 6 0.0000136 ( 35 38) 0.0000353 ( 35 38) (*) 7 0.0000024 ( 35 40) 0.0000068 ( 35 40) (*) 8 0.0000011 ( 33 39) 0.0000026 ( 32 38) (*) 9 0.0000002 ( 27 56) 0.0000003 ( 35 40) (*) 10 0.0000000 ( 20 43) 0.0000000 ( 20 43) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01876493 -272.6271 2.0000 2 1 -10.01871675 -272.6258 2.0000 3 3 -10.00848975 -272.3475 2.0000 4 1 -10.00848844 -272.3475 2.0000 5 3 -10.00613534 -272.2835 2.0000 6 1 -10.00609840 -272.2824 2.0000 7 3 -10.00409745 -272.2280 2.0000 8 1 -10.00399416 -272.2252 2.0000 9 3 -9.99199287 -271.8986 2.0000 10 1 -9.99199278 -271.8986 2.0000 11 1 -0.80819221 -21.9922 2.0000 12 3 -0.75427431 -20.5250 2.0000 13 1 -0.71720190 -19.5162 2.0000 14 3 -0.69928381 -19.0287 2.0000 15 3 -0.66295680 -18.0401 2.0000 16 1 -0.58733782 -15.9824 2.0000 17 1 -0.55754347 -15.1717 2.0000 18 3 -0.53344835 -14.5160 2.0000 19 1 -0.50848845 -13.8368 2.0000 20 1 -0.45791339 -12.4606 2.0000 21 3 -0.43874591 -11.9390 2.0000 22 3 -0.40971223 -11.1489 2.0000 23 3 -0.39656719 -10.7912 2.0000 24 1 -0.39516691 -10.7531 2.0000 25 3 -0.37273055 -10.1426 2.0000 26 3 -0.35099092 -9.5510 2.0000 27 1 -0.34819657 -9.4750 2.0000 28 2 -0.32319353 -8.7946 2.0000 29 3 -0.30982709 -8.4309 2.0000 30 1 -0.29177869 -7.9398 2.0000 31 1 -0.28597470 -7.7818 2.0000 32 4 -0.26298039 -7.1561 2.0000 33 2 -0.21173173 -5.7616 2.0000 34 4 -0.19423817 -5.2855 2.0000 35 4 -0.15107172 -4.1109 2.0000 36 2 0.03829334 1.0420 0.0000 37 2 0.09125362 2.4832 0.0000 38 4 0.10997078 2.9925 0.0000 39 2 0.18107398 4.9273 0.0000 40 4 0.27224979 7.4084 0.0000 41 3 0.33527433 9.1234 0.0000 42 1 0.33561545 9.1327 0.0000 43 1 0.37041140 10.0795 0.0000 44 3 0.38164701 10.3852 0.0000 45 3 0.40533404 11.0298 0.0000 46 1 0.40725210 11.0820 0.0000 47 3 0.41928982 11.4096 0.0000 48 1 0.43688557 11.8884 0.0000 49 3 0.46355755 12.6142 0.0000 50 1 0.48733112 13.2611 0.0000 51 1 0.52111900 14.1805 0.0000 52 3 0.54770350 14.9039 0.0000 53 1 0.57768082 15.7196 0.0000 54 3 0.60103404 16.3551 0.0000 55 3 0.61723154 16.7959 0.0000 56 1 0.65018871 17.6927 0.0000 57 1 0.67129698 18.2671 0.0000 58 3 0.71981883 19.5875 0.0000 59 1 0.77947823 21.2109 0.0000 60 3 0.79275322 21.5721 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01876493 -272.6271 1 2.000000 1 bu 2 2 - 2 1 ag -10.01871675 -272.6258 1 2.000000 1 ag 3 3 - 4 1 e? -10.00848975 -272.3475 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00613534 -272.2835 1 2.000000 3 bu 5 6 - 6 3 ag -10.00609840 -272.2824 1 2.000000 3 ag 6 7 - 7 4 bu -10.00409745 -272.2280 1 2.000000 4 bu 7 8 - 8 4 ag -10.00399416 -272.2252 1 2.000000 4 ag 8 9 - 10 2 e? -9.99199287 -271.8986 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.80819221 -21.9922 1 2.000000 6 ag 10 12 - 12 6 bu -0.75427431 -20.5250 1 2.000000 6 bu 11 13 - 13 7 ag -0.71720190 -19.5162 1 2.000000 7 ag 12 14 - 14 7 bu -0.69928381 -19.0287 1 2.000000 7 bu 13 15 - 15 8 bu -0.66295680 -18.0401 1 2.000000 8 bu 14 16 - 16 8 ag -0.58733782 -15.9824 1 2.000000 8 ag 15 17 - 17 9 ag -0.55754347 -15.1717 1 2.000000 9 ag 16 18 - 18 9 bu -0.53344835 -14.5160 1 2.000000 9 bu 17 19 - 19 10 ag -0.50848845 -13.8368 1 2.000000 10 ag 18 20 - 20 11 ag -0.45791339 -12.4606 1 2.000000 11 ag 19 21 - 21 10 bu -0.43874591 -11.9390 1 2.000000 10 bu 20 22 - 22 11 bu -0.40971223 -11.1489 1 2.000000 11 bu 21 23 - 23 12 bu -0.39656719 -10.7912 1 2.000000 12 bu 22 24 - 24 12 ag -0.39516691 -10.7531 1 2.000000 12 ag 23 25 - 25 13 bu -0.37273055 -10.1426 1 2.000000 13 bu 24 26 - 26 14 bu -0.35099092 -9.5510 1 2.000000 14 bu 25 27 - 27 13 ag -0.34819657 -9.4750 1 2.000000 13 ag 26 28 - 28 1 au -0.32319353 -8.7946 1 2.000000 1 au 27 29 - 29 15 bu -0.30982709 -8.4309 1 2.000000 15 bu 28 30 - 30 14 ag -0.29177869 -7.9398 1 2.000000 14 ag 29 31 - 31 15 ag -0.28597470 -7.7818 1 2.000000 15 ag 30 32 - 32 1 bg -0.26298039 -7.1561 1 2.000000 1 bg 31 33 - 33 2 au -0.21173173 -5.7616 1 2.000000 2 au 32 34 - 34 2 bg -0.19423817 -5.2855 1 2.000000 2 bg 33 35 - 35 3 bg -0.15107172 -4.1109 1 2.000000 3 bg 34 36 - 36 3 au 0.03829334 1.0420 1 0.000000 3 au 35 37 - 37 4 au 0.09125362 2.4832 1 0.000000 4 au 36 38 - 38 4 bg 0.10997078 2.9925 1 0.000000 4 bg 37 39 - 39 5 au 0.18107398 4.9273 1 0.000000 5 au 38 40 - 40 5 bg 0.27224979 7.4084 1 0.000000 5 bg 39 41 - 41 16 bu 0.33527433 9.1234 1 0.000000 16 bu 40 42 - 42 16 ag 0.33561545 9.1327 1 0.000000 16 ag 41 43 - 43 17 ag 0.37041140 10.0795 1 0.000000 17 ag 42 44 - 44 17 bu 0.38164701 10.3852 1 0.000000 17 bu 43 45 - 45 18 bu 0.40533404 11.0298 1 0.000000 18 bu 44 46 - 46 18 ag 0.40725210 11.0820 1 0.000000 18 ag 45 47 - 47 19 bu 0.41928982 11.4096 1 0.000000 19 bu 46 48 - 48 19 ag 0.43688557 11.8884 1 0.000000 19 ag 47 49 - 49 20 bu 0.46355755 12.6142 1 0.000000 20 bu 48 50 - 50 20 ag 0.48733112 13.2611 1 0.000000 20 ag 49 51 - 51 21 ag 0.52111900 14.1805 1 0.000000 21 ag 50 52 - 52 21 bu 0.54770350 14.9039 1 0.000000 21 bu 51 53 - 53 22 ag 0.57768082 15.7196 1 0.000000 22 ag 52 54 - 54 22 bu 0.60103404 16.3551 1 0.000000 22 bu 53 55 - 55 23 bu 0.61723154 16.7959 1 0.000000 23 bu 54 56 - 56 23 ag 0.65018871 17.6927 1 0.000000 23 ag 55 57 - 57 24 ag 0.67129698 18.2671 1 0.000000 24 ag 56 58 - 58 24 bu 0.71981883 19.5875 1 0.000000 24 bu 57 59 - 59 25 ag 0.77947823 21.2109 1 0.000000 25 ag 58 60 - 60 25 bu 0.79275322 21.5721 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 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0.1847 0.1621 0.0000 0.2006 -0.1184 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0959 0.0000 0.0000 57 17 h s 0.0662 0.0083 -0.2202 -0.0055 0.0650 0.0593 0.2757 0.0000 -0.2298 -0.0441 58 18 h s -0.0662 -0.0083 0.2202 -0.0055 -0.0650 -0.0593 0.2757 0.0000 0.2298 -0.0441 59 19 h s -0.1864 -0.1177 0.0661 0.2505 0.0063 0.1415 -0.1648 0.0000 0.2173 0.1274 60 20 h s 0.1864 0.1177 -0.0661 0.2505 -0.0063 -0.1415 -0.1648 0.0000 -0.2173 0.1274 -0.2860 -0.2630 -0.2117 -0.1942 -0.1511 0.0383 0.0913 0.1100 0.1811 0.2722 31 32 33 34 35 36 37 38 39 40 1 1 c s 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s -0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x 0.2793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y 0.1385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 -0.3466 0.0197 -0.0182 -0.3902 -0.4419 -0.0281 -0.0225 -0.4979 0.5423 6 2 c s 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s -0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x -0.2793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y -0.1385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 0.3466 0.0197 0.0182 0.3902 -0.4419 -0.0281 0.0225 -0.4979 -0.5423 11 3 c s 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s -0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x -0.2182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y -0.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 -0.1291 0.1835 -0.4701 -0.2019 0.2342 0.5810 0.2368 0.1680 -0.4660 16 4 c s 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s -0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.2182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y 0.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1291 0.1835 0.4701 0.2019 0.2342 0.5810 -0.2368 0.1680 0.4660 21 5 c s -0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x 0.2692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1320 0.1771 -0.4500 0.2458 0.2720 -0.5552 -0.2303 0.2001 0.4674 26 6 c s -0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x -0.2692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y -0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1320 0.1771 0.4500 -0.2458 0.2720 -0.5552 0.2303 0.2001 -0.4674 31 7 h s 0.2584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3774 -0.4130 -0.0058 -0.2221 -0.2579 0.0079 0.5233 0.5278 0.2850 40 12 c s 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3774 -0.4130 0.0058 0.2221 -0.2579 0.0079 -0.5233 0.5278 -0.2850 45 13 h s 0.1779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2745 -0.4170 -0.0191 -0.3948 0.4516 0.0102 -0.5237 -0.3773 -0.1537 52 16 c s 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2745 -0.4170 0.0191 0.3948 0.4516 0.0102 0.5237 -0.3773 0.1537 57 17 h s 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 287.29 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 287.29 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0026350 0.0026350 -0.0030163 0.0030163 0.0005520 -0.0005520 -0.0043379 0.0043379 e/y -0.0010140 0.0010140 0.0002003 -0.0002003 0.0011301 -0.0011301 -0.0006158 0.0006158 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0004387 0.0004387 0.0004390 -0.0004390 0.0041988 -0.0041988 -0.0008793 0.0008793 e/y 0.0005673 -0.0005673 0.0025034 -0.0025034 -0.0010560 0.0010560 -0.0012043 0.0012043 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0021915 0.0021915 -0.0019740 0.0019740 e/y -0.0037846 0.0037846 -0.0005190 0.0005190 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 298.32 seconds nserch update npts func gnorm alpha icode 7 7 7 -382.30523591 0.01335076 1.00000 1 previous energy -382.30486543 convergence -0.00037049 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0115817 -2.7114539 0.0000000 -0.0026350 -0.0010140 0.0000000 2 c 6.0 -0.0115817 2.7114539 0.0000000 0.0026350 0.0010140 0.0000000 3 c 6.0 -2.3125518 -1.3571264 0.0000000 -0.0030163 0.0002003 0.0000000 4 c 6.0 2.3125518 1.3571264 0.0000000 0.0030163 -0.0002003 0.0000000 5 c 6.0 -2.2995425 1.2929330 0.0000000 0.0005520 0.0011301 0.0000000 6 c 6.0 2.2995425 -1.2929330 0.0000000 -0.0005520 -0.0011301 0.0000000 7 h 1.0 -4.1313186 -2.3775239 0.0000000 -0.0043379 -0.0006158 0.0000000 8 h 1.0 4.1313186 2.3775239 0.0000000 0.0043379 0.0006158 0.0000000 9 h 1.0 -4.1161117 2.2923745 0.0000000 -0.0004387 0.0005673 0.0000000 10 h 1.0 4.1161117 -2.2923745 0.0000000 0.0004387 -0.0005673 0.0000000 11 c 6.0 -0.0571876 5.5456267 0.0000000 0.0004390 0.0025034 0.0000000 12 c 6.0 0.0571876 -5.5456267 0.0000000 -0.0004390 -0.0025034 0.0000000 13 h 1.0 1.8205586 6.4552067 0.0000000 0.0041988 -0.0010560 0.0000000 14 h 1.0 -1.8205586 -6.4552067 0.0000000 -0.0041988 0.0010560 0.0000000 15 c 6.0 -2.2060604 6.9054192 0.0000000 -0.0008793 -0.0012043 0.0000000 16 c 6.0 2.2060604 -6.9054192 0.0000000 0.0008793 0.0012043 0.0000000 17 h 1.0 -4.0619083 5.9726204 0.0000000 -0.0021915 -0.0037846 0.0000000 18 h 1.0 4.0619083 -5.9726204 0.0000000 0.0021915 0.0037846 0.0000000 19 h 1.0 -2.2336382 8.9755540 0.0000000 -0.0019740 -0.0005190 0.0000000 20 h 1.0 2.2336382 -8.9755540 0.0000000 0.0019740 0.0005190 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0043379 ( tolg = 0.0010000 ) previous largest component 0.0053569 ======================================================================================================== commence scf/gradient treatment at 298.32 seconds search 8 ******************* point 8 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0206868 -2.7101887 0.0000000 6.00 c -0.0206868 2.7101887 0.0000000 6.00 c -2.3092481 -1.3605761 0.0000000 6.00 c 2.3092481 1.3605761 0.0000000 6.00 c -2.3040839 1.2856124 0.0000000 6.00 c 2.3040839 -1.2856124 0.0000000 6.00 c -4.1244030 -2.3769626 0.0000000 1.00 h 4.1244030 2.3769626 0.0000000 1.00 h -4.1168678 2.2818944 0.0000000 1.00 h 4.1168678 -2.2818944 0.0000000 1.00 h -0.0669510 5.5439152 0.0000000 6.00 c 0.0669510 -5.5439152 0.0000000 6.00 c 1.8182397 6.4457694 0.0000000 1.00 h -1.8182397 -6.4457694 0.0000000 1.00 h -2.2069695 6.9202690 0.0000000 6.00 c 2.2069695 -6.9202690 0.0000000 6.00 c -4.0624821 6.0009469 0.0000000 1.00 h 4.0624821 -6.0009469 0.0000000 1.00 h -2.2324272 8.9860489 0.0000000 1.00 h 2.2324272 -8.9860489 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6925919 1--6 2.6913416 1-12 2.8341042 2--4 2.6925919 2--5 2.6913416 2-11 2.8341042 3--5 2.6461936 (1.4248583) (1.4241968) (1.4997435) (1.4248583) (1.4241968) (1.4997435) (1.4003054) 3--7 2.0803434 4--6 2.6461936 4--8 2.0803434 5--9 2.0685172 6-10 2.0685172 11-13 2.0898050 11-15 2.5444113 (1.1008704) (1.4003054) (1.1008704) (1.0946122) (1.0946122) (1.1058772) (1.3464446) 12-14 2.0898050 12-16 2.5444113 15-17 2.0707681 15-19 2.0659367 16-18 2.0707681 16-20 2.0659367 (1.1058772) (1.3464446) (1.0958033) (1.0932467) (1.0958033) (1.0932467) =========== bond angles =========== 1--3--5 119.969710 1--3--7 120.672054 1--6--4 122.071220 1--6-10 119.247986 1-12-14 114.630589 1-12-16 123.682458 2--4--6 119.969710 2--4--8 120.672054 2--5--3 122.071220 2--5--9 119.247986 2-11-13 114.630589 2-11-15 123.682458 3--1--6 117.959070 3--1-12 121.016870 3--5--9 118.680794 4--2--5 117.959070 4--2-11 121.016870 4--6-10 118.680794 5--2-11 121.024060 5--3--7 119.358236 6--1-12 121.024060 6--4--8 119.358236 11-15-17 120.896560 11-15-19 123.453167 12-16-18 120.896560 12-16-20 123.453167 13-11-15 121.686953 14-12-16 121.686953 17-15-19 115.650273 18-16-20 115.650273 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 298.34 seconds end of 2-electron integral evaluation at 298.57 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.130767369726 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30552832 -829.43629569 -829.43629569 0.00102880 1.000 1.000 0.000000000 2 2 -382.30555534 -829.43632271 -0.00002702 0.00051182 1.000 1.000 0.000000000 3 3 -382.30556246 -829.43632983 -0.00000712 0.00032499 1.000 0.000 0.000000000 4 0 -382.30556483 -829.43633220 -0.00000237 0.00015366 0.000 0.000 0.000000045 5 1 -382.30556597 -829.43633334 -0.00000114 0.00002663 0.000 0.000 0.000000004 6 2 -382.30556598 -829.43633335 -0.00000001 0.00002528 0.000 0.000 0.000000000 7 3 -382.30556598 -829.43633335 -0.00000001 0.00000591 0.000 0.000 0.000000000 8 4 -382.30556598 -829.43633335 0.00000000 0.00000184 0.000 0.000 0.000000000 9 5 -382.30556598 -829.43633335 0.00000000 0.00000027 0.000 0.000 0.000000000 10 6 -382.30556598 -829.43633335 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 322.90 seconds -------------- number of quadrature points 110063 integrated electron count 69.9998182352 relative error -0.26E-05 XC energy -46.7824329801 electronic energy -829.4363333536 nuclear energy 447.1307673697 total energy -382.3055659839 convergence on density 0.0000000924 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0010288 ( 26 60) (*) 0.0010288 ( 26 60) 2 0.0005118 ( 24 57) (*) 0.0005118 ( 24 57) 3 0.0003250 ( 24 57) (*) 0.0003250 ( 24 57) 4 0.0001811 ( 24 57) 0.0001537 ( 24 57) (*) 5 0.0000171 ( 31 53) 0.0000266 ( 33 39) (*) 6 0.0000105 ( 35 38) 0.0000253 ( 35 38) (*) 7 0.0000022 ( 35 40) 0.0000059 ( 35 40) (*) 8 0.0000007 ( 33 39) 0.0000018 ( 32 38) (*) 9 0.0000002 ( 27 56) 0.0000003 ( 35 40) (*) 10 0.0000000 ( 28 37) 0.0000000 ( 28 37) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01905170 -272.6349 2.0000 2 1 -10.01900322 -272.6336 2.0000 3 3 -10.00867079 -272.3524 2.0000 4 1 -10.00866949 -272.3524 2.0000 5 3 -10.00633852 -272.2890 2.0000 6 1 -10.00630132 -272.2880 2.0000 7 3 -10.00432652 -272.2342 2.0000 8 1 -10.00422374 -272.2314 2.0000 9 3 -9.99197361 -271.8981 2.0000 10 1 -9.99197352 -271.8981 2.0000 11 1 -0.80850869 -22.0009 2.0000 12 3 -0.75405897 -20.5192 2.0000 13 1 -0.71721695 -19.5167 2.0000 14 3 -0.70014731 -19.0522 2.0000 15 3 -0.66337770 -18.0516 2.0000 16 1 -0.58789298 -15.9975 2.0000 17 1 -0.55824295 -15.1907 2.0000 18 3 -0.53375634 -14.5244 2.0000 19 1 -0.50940167 -13.8617 2.0000 20 1 -0.45774302 -12.4559 2.0000 21 3 -0.43877086 -11.9397 2.0000 22 3 -0.41059445 -11.1730 2.0000 23 3 -0.39675082 -10.7962 2.0000 24 1 -0.39593125 -10.7739 2.0000 25 3 -0.37368175 -10.1685 2.0000 26 3 -0.35138233 -9.5617 2.0000 27 1 -0.34824321 -9.4763 2.0000 28 2 -0.32346403 -8.8020 2.0000 29 3 -0.30992542 -8.4336 2.0000 30 1 -0.29228353 -7.9535 2.0000 31 1 -0.28619909 -7.7879 2.0000 32 4 -0.26286499 -7.1530 2.0000 33 2 -0.21177929 -5.7629 2.0000 34 4 -0.19495369 -5.3050 2.0000 35 4 -0.15110353 -4.1118 2.0000 36 2 0.03768679 1.0255 0.0000 37 2 0.09145352 2.4886 0.0000 38 4 0.10978637 2.9875 0.0000 39 2 0.18084880 4.9212 0.0000 40 4 0.27216590 7.4061 0.0000 41 3 0.33615734 9.1474 0.0000 42 1 0.33627939 9.1507 0.0000 43 1 0.37155506 10.1106 0.0000 44 3 0.38225299 10.4017 0.0000 45 3 0.40815497 11.1066 0.0000 46 1 0.41019623 11.1621 0.0000 47 3 0.42041001 11.4401 0.0000 48 1 0.43671301 11.8837 0.0000 49 3 0.46387499 12.6228 0.0000 50 1 0.48909752 13.3092 0.0000 51 1 0.52059513 14.1663 0.0000 52 3 0.54848443 14.9252 0.0000 53 1 0.57935022 15.7651 0.0000 54 3 0.60184098 16.3771 0.0000 55 3 0.61768410 16.8082 0.0000 56 1 0.64991540 17.6853 0.0000 57 1 0.67206944 18.2881 0.0000 58 3 0.71907404 19.5672 0.0000 59 1 0.77919351 21.2031 0.0000 60 3 0.79355967 21.5941 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01905170 -272.6349 1 2.000000 1 bu 2 2 - 2 1 ag -10.01900322 -272.6336 1 2.000000 1 ag 3 3 - 4 1 e? -10.00867079 -272.3524 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00633852 -272.2890 1 2.000000 3 bu 5 6 - 6 3 ag -10.00630132 -272.2880 1 2.000000 3 ag 6 7 - 7 4 bu -10.00432652 -272.2342 1 2.000000 4 bu 7 8 - 8 4 ag -10.00422374 -272.2314 1 2.000000 4 ag 8 9 - 10 2 e? -9.99197361 -271.8981 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.80850869 -22.0009 1 2.000000 6 ag 10 12 - 12 6 bu -0.75405897 -20.5192 1 2.000000 6 bu 11 13 - 13 7 ag -0.71721695 -19.5167 1 2.000000 7 ag 12 14 - 14 7 bu -0.70014731 -19.0522 1 2.000000 7 bu 13 15 - 15 8 bu -0.66337770 -18.0516 1 2.000000 8 bu 14 16 - 16 8 ag -0.58789298 -15.9975 1 2.000000 8 ag 15 17 - 17 9 ag -0.55824295 -15.1907 1 2.000000 9 ag 16 18 - 18 9 bu -0.53375634 -14.5244 1 2.000000 9 bu 17 19 - 19 10 ag -0.50940167 -13.8617 1 2.000000 10 ag 18 20 - 20 11 ag -0.45774302 -12.4559 1 2.000000 11 ag 19 21 - 21 10 bu -0.43877086 -11.9397 1 2.000000 10 bu 20 22 - 22 11 bu -0.41059445 -11.1730 1 2.000000 11 bu 21 23 - 23 12 bu -0.39675082 -10.7962 1 2.000000 12 bu 22 24 - 24 12 ag -0.39593125 -10.7739 1 2.000000 12 ag 23 25 - 25 13 bu -0.37368175 -10.1685 1 2.000000 13 bu 24 26 - 26 14 bu -0.35138233 -9.5617 1 2.000000 14 bu 25 27 - 27 13 ag -0.34824321 -9.4763 1 2.000000 13 ag 26 28 - 28 1 au -0.32346403 -8.8020 1 2.000000 1 au 27 29 - 29 15 bu -0.30992542 -8.4336 1 2.000000 15 bu 28 30 - 30 14 ag -0.29228353 -7.9535 1 2.000000 14 ag 29 31 - 31 15 ag -0.28619909 -7.7879 1 2.000000 15 ag 30 32 - 32 1 bg -0.26286499 -7.1530 1 2.000000 1 bg 31 33 - 33 2 au -0.21177929 -5.7629 1 2.000000 2 au 32 34 - 34 2 bg -0.19495369 -5.3050 1 2.000000 2 bg 33 35 - 35 3 bg -0.15110353 -4.1118 1 2.000000 3 bg 34 36 - 36 3 au 0.03768679 1.0255 1 0.000000 3 au 35 37 - 37 4 au 0.09145352 2.4886 1 0.000000 4 au 36 38 - 38 4 bg 0.10978637 2.9875 1 0.000000 4 bg 37 39 - 39 5 au 0.18084880 4.9212 1 0.000000 5 au 38 40 - 40 5 bg 0.27216590 7.4061 1 0.000000 5 bg 39 41 - 41 16 bu 0.33615734 9.1474 1 0.000000 16 bu 40 42 - 42 16 ag 0.33627939 9.1507 1 0.000000 16 ag 41 43 - 43 17 ag 0.37155506 10.1106 1 0.000000 17 ag 42 44 - 44 17 bu 0.38225299 10.4017 1 0.000000 17 bu 43 45 - 45 18 bu 0.40815497 11.1066 1 0.000000 18 bu 44 46 - 46 18 ag 0.41019623 11.1621 1 0.000000 18 ag 45 47 - 47 19 bu 0.42041001 11.4401 1 0.000000 19 bu 46 48 - 48 19 ag 0.43671301 11.8837 1 0.000000 19 ag 47 49 - 49 20 bu 0.46387499 12.6228 1 0.000000 20 bu 48 50 - 50 20 ag 0.48909752 13.3092 1 0.000000 20 ag 49 51 - 51 21 ag 0.52059513 14.1663 1 0.000000 21 ag 50 52 - 52 21 bu 0.54848443 14.9252 1 0.000000 21 bu 51 53 - 53 22 ag 0.57935022 15.7651 1 0.000000 22 ag 52 54 - 54 22 bu 0.60184098 16.3771 1 0.000000 22 bu 53 55 - 55 23 bu 0.61768410 16.8082 1 0.000000 23 bu 54 56 - 56 23 ag 0.64991540 17.6853 1 0.000000 23 ag 55 57 - 57 24 ag 0.67206944 18.2881 1 0.000000 24 ag 56 58 - 58 24 bu 0.71907404 19.5672 1 0.000000 24 bu 57 59 - 59 25 ag 0.77919351 21.2031 1 0.000000 25 ag 58 60 - 60 25 bu 0.79355967 21.5941 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0191 -10.0190 -10.0087 -10.0087 -10.0063 -10.0063 -10.0043 -10.0042 -9.9920 -9.9920 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6991 0.6991 0.0331 0.0334 0.0248 0.0183 0.0152 0.0234 0.0004 -0.0004 2 1 c s -0.0315 0.0313 -0.0040 -0.0039 -0.0065 -0.0041 -0.0048 -0.0062 0.0002 -0.0002 3 1 c x 0.0000 0.0000 -0.0002 -0.0002 0.0031 0.0044 -0.0041 -0.0029 0.0000 0.0000 4 1 c y -0.0009 0.0006 0.0042 0.0042 -0.0026 -0.0016 -0.0020 -0.0026 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6991 0.6991 -0.0331 0.0334 -0.0248 0.0183 -0.0152 0.0234 -0.0004 -0.0004 7 2 c s 0.0315 0.0313 0.0040 -0.0039 0.0065 -0.0041 0.0048 -0.0062 -0.0002 -0.0002 8 2 c x 0.0000 0.0000 -0.0002 0.0002 0.0031 -0.0044 -0.0041 0.0029 0.0000 0.0000 9 2 c y -0.0009 -0.0006 0.0042 -0.0042 -0.0026 0.0016 -0.0020 0.0026 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0208 -0.0209 -0.0057 -0.0092 0.6915 0.6877 -0.1095 0.1313 0.0003 -0.0006 12 3 c s 0.0078 -0.0069 -0.0004 -0.0005 0.0316 0.0314 0.0018 -0.0007 0.0000 0.0001 13 3 c x 0.0040 -0.0038 -0.0002 -0.0002 0.0008 0.0005 -0.0001 -0.0001 0.0000 0.0000 14 3 c y -0.0019 0.0023 0.0000 0.0000 0.0015 0.0015 0.0043 -0.0042 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0208 -0.0209 0.0057 -0.0092 -0.6915 0.6877 0.1095 0.1313 -0.0003 -0.0006 17 4 c s -0.0078 -0.0069 0.0004 -0.0005 -0.0316 0.0314 -0.0018 -0.0007 0.0000 0.0001 18 4 c x 0.0040 0.0038 -0.0002 0.0002 0.0008 -0.0005 -0.0001 0.0001 0.0000 0.0000 19 4 c y -0.0019 -0.0023 0.0000 0.0000 0.0015 -0.0015 0.0043 0.0042 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0177 -0.0184 0.0035 -0.0051 -0.1081 -0.1309 -0.6918 0.6879 -0.0014 -0.0015 22 5 c s -0.0077 -0.0068 0.0003 -0.0003 -0.0114 -0.0123 -0.0296 0.0290 0.0000 0.0000 23 5 c x -0.0038 -0.0037 0.0001 -0.0002 -0.0001 -0.0002 -0.0007 0.0003 0.0000 0.0000 24 5 c y -0.0021 -0.0025 0.0000 0.0000 0.0046 0.0045 0.0000 0.0003 0.0001 0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s 0.0177 -0.0184 -0.0035 -0.0051 0.1081 -0.1309 0.6918 0.6879 0.0014 -0.0015 27 6 c s 0.0077 -0.0068 -0.0003 -0.0003 0.0114 -0.0123 0.0296 0.0290 0.0000 0.0000 28 6 c x -0.0038 0.0037 0.0001 0.0002 -0.0001 0.0002 -0.0007 -0.0003 0.0000 0.0000 29 6 c y -0.0021 0.0025 0.0000 0.0000 0.0046 -0.0045 0.0000 -0.0003 0.0001 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s -0.0003 0.0002 0.0000 0.0001 -0.0062 -0.0063 0.0008 -0.0011 0.0000 0.0000 32 8 h s 0.0003 0.0002 0.0000 0.0001 0.0062 -0.0063 -0.0008 -0.0011 0.0000 0.0000 33 9 h s 0.0003 0.0002 0.0001 -0.0001 0.0012 0.0013 0.0063 -0.0064 -0.0002 -0.0002 34 10 h s -0.0003 0.0002 -0.0001 -0.0001 -0.0012 0.0013 -0.0063 -0.0064 0.0002 -0.0002 35 11 c s -0.0323 -0.0327 -0.6997 0.6996 -0.0051 0.0073 -0.0019 0.0057 -0.0088 -0.0088 36 11 c s -0.0069 -0.0070 -0.0306 0.0306 -0.0003 0.0003 -0.0002 0.0003 0.0069 0.0069 37 11 c x 0.0000 0.0000 0.0011 -0.0011 0.0000 0.0001 0.0000 -0.0001 -0.0038 -0.0038 38 11 c y 0.0041 0.0041 -0.0007 0.0007 0.0000 0.0001 0.0000 0.0001 0.0025 0.0025 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s 0.0323 -0.0327 0.6997 0.6996 0.0051 0.0073 0.0019 0.0057 0.0088 -0.0088 41 12 c s 0.0069 -0.0070 0.0306 0.0306 0.0003 0.0003 0.0002 0.0003 -0.0069 0.0069 42 12 c x 0.0000 0.0000 0.0011 0.0011 0.0000 -0.0001 0.0000 0.0001 -0.0038 0.0038 43 12 c y 0.0041 -0.0041 -0.0007 -0.0007 0.0000 -0.0001 0.0000 -0.0001 0.0025 -0.0025 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 13 h s 0.0004 0.0004 0.0063 -0.0063 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0000 46 14 h s -0.0004 0.0004 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0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3775 0.4133 -0.0039 0.2217 0.2573 0.0101 -0.5234 0.5281 -0.2849 45 13 h s -0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2743 0.4173 0.0165 -0.3956 -0.4514 0.0072 -0.5233 -0.3774 -0.1535 52 16 c s -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2743 0.4173 -0.0165 0.3956 -0.4514 0.0072 0.5233 -0.3774 0.1535 57 17 h s -0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 322.91 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 322.91 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0015006 0.0015006 -0.0052572 0.0052572 -0.0013811 0.0013811 -0.0027788 0.0027788 e/y -0.0010598 0.0010598 0.0011398 -0.0011398 -0.0002359 0.0002359 0.0009247 -0.0009247 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0015252 -0.0015252 -0.0011528 0.0011528 0.0053853 -0.0053853 -0.0027813 0.0027813 e/y -0.0003981 0.0003981 0.0005667 -0.0005667 -0.0007019 0.0007019 0.0012158 -0.0012158 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0002649 -0.0002649 -0.0027778 0.0027778 e/y -0.0021386 0.0021386 -0.0023216 0.0023216 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 333.96 seconds nserch update npts func gnorm alpha icode 8 8 8 -382.30556598 0.01438368 1.00000 1 previous energy -382.30523591 convergence -0.00033007 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0206868 -2.7101887 0.0000000 -0.0015006 -0.0010598 0.0000000 2 c 6.0 -0.0206868 2.7101887 0.0000000 0.0015006 0.0010598 0.0000000 3 c 6.0 -2.3092481 -1.3605761 0.0000000 -0.0052572 0.0011398 0.0000000 4 c 6.0 2.3092481 1.3605761 0.0000000 0.0052572 -0.0011398 0.0000000 5 c 6.0 -2.3040839 1.2856124 0.0000000 -0.0013811 -0.0002359 0.0000000 6 c 6.0 2.3040839 -1.2856124 0.0000000 0.0013811 0.0002359 0.0000000 7 h 1.0 -4.1244030 -2.3769626 0.0000000 -0.0027788 0.0009247 0.0000000 8 h 1.0 4.1244030 2.3769626 0.0000000 0.0027788 -0.0009247 0.0000000 9 h 1.0 -4.1168678 2.2818944 0.0000000 0.0015252 -0.0003981 0.0000000 10 h 1.0 4.1168678 -2.2818944 0.0000000 -0.0015252 0.0003981 0.0000000 11 c 6.0 -0.0669510 5.5439152 0.0000000 -0.0011528 0.0005667 0.0000000 12 c 6.0 0.0669510 -5.5439152 0.0000000 0.0011528 -0.0005667 0.0000000 13 h 1.0 1.8182397 6.4457694 0.0000000 0.0053853 -0.0007019 0.0000000 14 h 1.0 -1.8182397 -6.4457694 0.0000000 -0.0053853 0.0007019 0.0000000 15 c 6.0 -2.2069695 6.9202690 0.0000000 -0.0027813 0.0012158 0.0000000 16 c 6.0 2.2069695 -6.9202690 0.0000000 0.0027813 -0.0012158 0.0000000 17 h 1.0 -4.0624821 6.0009469 0.0000000 0.0002649 -0.0021386 0.0000000 18 h 1.0 4.0624821 -6.0009469 0.0000000 -0.0002649 0.0021386 0.0000000 19 h 1.0 -2.2324272 8.9860489 0.0000000 -0.0027778 -0.0023216 0.0000000 20 h 1.0 2.2324272 -8.9860489 0.0000000 0.0027778 0.0023216 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053853 ( tolg = 0.0010000 ) previous largest component 0.0043379 ======================================================================================================== commence scf/gradient treatment at 333.96 seconds search 9 ******************* point 9 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0332620 -2.7082558 0.0000000 6.00 c -0.0332620 2.7082558 0.0000000 6.00 c -2.2996341 -1.3652565 0.0000000 6.00 c 2.2996341 1.3652565 0.0000000 6.00 c -2.3087483 1.2775272 0.0000000 6.00 c 2.3087483 -1.2775272 0.0000000 6.00 c -4.1111477 -2.3771992 0.0000000 1.00 h 4.1111477 2.3771992 0.0000000 1.00 h -4.1189547 2.2705117 0.0000000 1.00 h 4.1189547 -2.2705117 0.0000000 1.00 h -0.0776004 5.5397133 0.0000000 6.00 c 0.0776004 -5.5397133 0.0000000 6.00 c 1.8086375 6.4375320 0.0000000 1.00 h -1.8086375 -6.4375320 0.0000000 1.00 h -2.2045060 6.9361642 0.0000000 6.00 c 2.2045060 -6.9361642 0.0000000 6.00 c -4.0625471 6.0354493 0.0000000 1.00 h 4.0625471 -6.0354493 0.0000000 1.00 h -2.2265366 8.9996400 0.0000000 1.00 h 2.2265366 -8.9996400 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6918491 1--6 2.6879030 1-12 2.8318046 2--4 2.6918491 2--5 2.6879030 2-11 2.8318046 3--5 2.6427994 (1.4244653) (1.4223771) (1.4985265) (1.4244653) (1.4223771) (1.4985265) (1.3985093) 3--7 2.0749963 4--6 2.6427994 4--8 2.0749963 5--9 2.0646708 6-10 2.0646708 11-13 2.0890122 11-15 2.5443668 (1.0980408) (1.3985093) (1.0980408) (1.0925768) (1.0925768) (1.1054577) (1.3464210) 12-14 2.0890122 12-16 2.5443668 15-17 2.0648496 15-19 2.0635934 16-18 2.0648496 16-20 2.0635934 (1.1054577) (1.3464210) (1.0926715) (1.0920067) (1.0926715) (1.0920067) =========== bond angles =========== 1--3--5 120.125728 1--3--7 120.883392 1--6--4 121.962332 1--6-10 119.093202 1-12-14 114.556558 1-12-16 124.184620 2--4--6 120.125728 2--4--8 120.883392 2--5--3 121.962332 2--5--9 119.093202 2-11-13 114.556558 2-11-15 124.184620 3--1--6 117.911940 3--1-12 120.825264 3--5--9 118.944466 4--2--5 117.911940 4--2-11 120.825264 4--6-10 118.944466 5--2-11 121.262796 5--3--7 118.990880 6--1-12 121.262796 6--4--8 118.990880 11-15-17 120.849989 11-15-19 123.899179 12-16-18 120.849989 12-16-20 123.899179 13-11-15 121.258822 14-12-16 121.258822 17-15-19 115.250832 18-16-20 115.250832 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 333.97 seconds end of 2-electron integral evaluation at 334.20 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.240280980820 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30587414 -829.54615512 -829.54615512 0.00134103 1.000 1.000 0.000000000 2 2 -382.30591637 -829.54619735 -0.00004223 0.00064206 1.000 1.000 0.000000000 3 3 -382.30592759 -829.54620857 -0.00001122 0.00036558 1.000 0.000 0.000000000 4 0 -382.30593109 -829.54621207 -0.00000350 0.00018165 0.000 0.000 0.000000032 5 1 -382.30593258 -829.54621356 -0.00000149 0.00001540 0.000 0.000 0.000000003 6 2 -382.30593258 -829.54621357 -0.00000001 0.00001678 0.000 0.000 0.000000000 7 3 -382.30593259 -829.54621357 0.00000000 0.00000218 0.000 0.000 0.000000000 8 4 -382.30593259 -829.54621357 0.00000000 0.00000059 0.000 0.000 0.000000000 9 5 -382.30593259 -829.54621357 0.00000000 0.00000017 0.000 0.000 0.000000000 10 6 -382.30593259 -829.54621357 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 358.52 seconds -------------- number of quadrature points 110060 integrated electron count 69.9998335384 relative error -0.24E-05 XC energy -46.7886416390 electronic energy -829.5462135686 nuclear energy 447.2402809808 total energy -382.3059325878 convergence on density 0.0000000576 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0013410 ( 26 60) (*) 0.0013410 ( 26 60) 2 0.0006421 ( 26 60) (*) 0.0006421 ( 26 60) 3 0.0003656 ( 24 57) (*) 0.0003656 ( 24 57) 4 0.0002059 ( 26 60) 0.0001817 ( 24 57) (*) 5 0.0000133 ( 31 53) 0.0000154 ( 31 53) (*) 6 0.0000078 ( 35 38) 0.0000168 ( 35 38) (*) 7 0.0000010 ( 26 52) 0.0000022 ( 35 40) (*) 8 0.0000004 ( 26 60) 0.0000006 ( 33 39) (*) 9 0.0000001 ( 27 56) 0.0000002 ( 34 40) (*) 10 0.0000000 ( 30 56) 0.0000000 ( 32 38) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01950437 -272.6472 2.0000 2 1 -10.01945577 -272.6459 2.0000 3 3 -10.00881303 -272.3563 2.0000 4 1 -10.00881177 -272.3563 2.0000 5 3 -10.00651625 -272.2938 2.0000 6 1 -10.00647893 -272.2928 2.0000 7 3 -10.00463474 -272.2426 2.0000 8 1 -10.00453135 -272.2398 2.0000 9 3 -9.99197752 -271.8982 2.0000 10 1 -9.99197743 -271.8982 2.0000 11 1 -0.80941456 -22.0255 2.0000 12 3 -0.75434042 -20.5268 2.0000 13 1 -0.71755017 -19.5257 2.0000 14 3 -0.70101173 -19.0757 2.0000 15 3 -0.66428692 -18.0763 2.0000 16 1 -0.58857453 -16.0161 2.0000 17 1 -0.55917132 -15.2160 2.0000 18 3 -0.53423795 -14.5375 2.0000 19 1 -0.51050758 -13.8918 2.0000 20 1 -0.45800875 -12.4632 2.0000 21 3 -0.43899427 -11.9458 2.0000 22 3 -0.41156044 -11.1992 2.0000 23 3 -0.39706754 -10.8049 2.0000 24 1 -0.39677770 -10.7970 2.0000 25 3 -0.37450079 -10.1908 2.0000 26 3 -0.35204540 -9.5797 2.0000 27 1 -0.34799483 -9.4695 2.0000 28 2 -0.32423424 -8.8229 2.0000 29 3 -0.31023899 -8.4421 2.0000 30 1 -0.29312751 -7.9765 2.0000 31 1 -0.28645834 -7.7950 2.0000 32 4 -0.26319676 -7.1620 2.0000 33 2 -0.21202227 -5.7695 2.0000 34 4 -0.19560981 -5.3229 2.0000 35 4 -0.15151154 -4.1229 2.0000 36 2 0.03730578 1.0152 0.0000 37 2 0.09155996 2.4915 0.0000 38 4 0.10975889 2.9867 0.0000 39 2 0.18104293 4.9265 0.0000 40 4 0.27265590 7.4194 0.0000 41 1 0.33662501 9.1601 0.0000 42 3 0.33747192 9.1832 0.0000 43 1 0.37362160 10.1669 0.0000 44 3 0.38270482 10.4140 0.0000 45 3 0.41166726 11.2021 0.0000 46 1 0.41332007 11.2471 0.0000 47 3 0.42194012 11.4817 0.0000 48 1 0.43792776 11.9167 0.0000 49 3 0.46470645 12.6454 0.0000 50 1 0.49057109 13.3492 0.0000 51 1 0.52168751 14.1960 0.0000 52 3 0.54984765 14.9623 0.0000 53 1 0.58109242 15.8125 0.0000 54 3 0.60296165 16.4076 0.0000 55 3 0.61939812 16.8548 0.0000 56 1 0.64985919 17.6837 0.0000 57 1 0.67399792 18.3406 0.0000 58 3 0.71939180 19.5758 0.0000 59 1 0.78029409 21.2331 0.0000 60 3 0.79564758 21.6509 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01950437 -272.6472 1 2.000000 1 bu 2 2 - 2 1 ag -10.01945577 -272.6459 1 2.000000 1 ag 3 3 - 4 1 e? -10.00881303 -272.3563 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00651625 -272.2938 1 2.000000 3 bu 5 6 - 6 3 ag -10.00647893 -272.2928 1 2.000000 3 ag 6 7 - 7 4 bu -10.00463474 -272.2426 1 2.000000 4 bu 7 8 - 8 4 ag -10.00453135 -272.2398 1 2.000000 4 ag 8 9 - 10 2 e? -9.99197752 -271.8982 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.80941456 -22.0255 1 2.000000 6 ag 10 12 - 12 6 bu -0.75434042 -20.5268 1 2.000000 6 bu 11 13 - 13 7 ag -0.71755017 -19.5257 1 2.000000 7 ag 12 14 - 14 7 bu -0.70101173 -19.0757 1 2.000000 7 bu 13 15 - 15 8 bu -0.66428692 -18.0763 1 2.000000 8 bu 14 16 - 16 8 ag -0.58857453 -16.0161 1 2.000000 8 ag 15 17 - 17 9 ag -0.55917132 -15.2160 1 2.000000 9 ag 16 18 - 18 9 bu -0.53423795 -14.5375 1 2.000000 9 bu 17 19 - 19 10 ag -0.51050758 -13.8918 1 2.000000 10 ag 18 20 - 20 11 ag -0.45800875 -12.4632 1 2.000000 11 ag 19 21 - 21 10 bu -0.43899427 -11.9458 1 2.000000 10 bu 20 22 - 22 11 bu -0.41156044 -11.1992 1 2.000000 11 bu 21 23 - 23 12 bu -0.39706754 -10.8049 1 2.000000 12 bu 22 24 - 24 12 ag -0.39677770 -10.7970 1 2.000000 12 ag 23 25 - 25 13 bu -0.37450079 -10.1908 1 2.000000 13 bu 24 26 - 26 14 bu -0.35204540 -9.5797 1 2.000000 14 bu 25 27 - 27 13 ag -0.34799483 -9.4695 1 2.000000 13 ag 26 28 - 28 1 au -0.32423424 -8.8229 1 2.000000 1 au 27 29 - 29 15 bu -0.31023899 -8.4421 1 2.000000 15 bu 28 30 - 30 14 ag -0.29312751 -7.9765 1 2.000000 14 ag 29 31 - 31 15 ag -0.28645834 -7.7950 1 2.000000 15 ag 30 32 - 32 1 bg -0.26319676 -7.1620 1 2.000000 1 bg 31 33 - 33 2 au -0.21202227 -5.7695 1 2.000000 2 au 32 34 - 34 2 bg -0.19560981 -5.3229 1 2.000000 2 bg 33 35 - 35 3 bg -0.15151154 -4.1229 1 2.000000 3 bg 34 36 - 36 3 au 0.03730578 1.0152 1 0.000000 3 au 35 37 - 37 4 au 0.09155996 2.4915 1 0.000000 4 au 36 38 - 38 4 bg 0.10975889 2.9867 1 0.000000 4 bg 37 39 - 39 5 au 0.18104293 4.9265 1 0.000000 5 au 38 40 - 40 5 bg 0.27265590 7.4194 1 0.000000 5 bg 39 41 - 41 16 ag 0.33662501 9.1601 1 0.000000 16 ag 40 42 - 42 16 bu 0.33747192 9.1832 1 0.000000 16 bu 41 43 - 43 17 ag 0.37362160 10.1669 1 0.000000 17 ag 42 44 - 44 17 bu 0.38270482 10.4140 1 0.000000 17 bu 43 45 - 45 18 bu 0.41166726 11.2021 1 0.000000 18 bu 44 46 - 46 18 ag 0.41332007 11.2471 1 0.000000 18 ag 45 47 - 47 19 bu 0.42194012 11.4817 1 0.000000 19 bu 46 48 - 48 19 ag 0.43792776 11.9167 1 0.000000 19 ag 47 49 - 49 20 bu 0.46470645 12.6454 1 0.000000 20 bu 48 50 - 50 20 ag 0.49057109 13.3492 1 0.000000 20 ag 49 51 - 51 21 ag 0.52168751 14.1960 1 0.000000 21 ag 50 52 - 52 21 bu 0.54984765 14.9623 1 0.000000 21 bu 51 53 - 53 22 ag 0.58109242 15.8125 1 0.000000 22 ag 52 54 - 54 22 bu 0.60296165 16.4076 1 0.000000 22 bu 53 55 - 55 23 bu 0.61939812 16.8548 1 0.000000 23 bu 54 56 - 56 23 ag 0.64985919 17.6837 1 0.000000 23 ag 55 57 - 57 24 ag 0.67399792 18.3406 1 0.000000 24 ag 56 58 - 58 24 bu 0.71939180 19.5758 1 0.000000 24 bu 57 59 - 59 25 ag 0.78029409 21.2331 1 0.000000 25 ag 58 60 - 60 25 bu 0.79564758 21.6509 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0195 -10.0195 -10.0088 -10.0088 -10.0065 -10.0065 -10.0046 -10.0045 -9.9920 -9.9920 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6991 0.6991 0.0320 0.0323 -0.0243 -0.0176 -0.0147 0.0233 0.0003 -0.0003 2 1 c s -0.0315 0.0313 -0.0040 -0.0040 0.0066 0.0041 0.0048 -0.0063 0.0002 -0.0002 3 1 c x 0.0000 0.0000 -0.0002 -0.0002 -0.0031 -0.0044 0.0042 -0.0029 0.0000 0.0000 4 1 c y -0.0009 0.0006 0.0042 0.0042 0.0026 0.0016 0.0020 -0.0027 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6991 0.6991 -0.0320 0.0323 0.0243 -0.0176 0.0147 0.0233 -0.0003 -0.0003 7 2 c s 0.0315 0.0313 0.0040 -0.0040 -0.0066 0.0041 -0.0048 -0.0063 -0.0002 -0.0002 8 2 c x 0.0000 0.0000 -0.0002 0.0002 -0.0031 0.0044 0.0042 0.0029 0.0000 0.0000 9 2 c y -0.0009 -0.0006 0.0042 -0.0042 0.0026 -0.0016 0.0020 0.0027 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0203 -0.0205 -0.0057 -0.0094 -0.6905 -0.6862 0.1160 0.1392 0.0003 -0.0006 12 3 c s 0.0077 -0.0069 -0.0004 -0.0005 -0.0317 -0.0315 -0.0015 -0.0004 0.0000 0.0001 13 3 c x 0.0040 -0.0038 -0.0002 -0.0002 -0.0007 -0.0005 0.0001 0.0000 0.0000 0.0000 14 3 c y -0.0019 0.0023 0.0000 0.0000 -0.0016 -0.0016 -0.0043 -0.0042 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0203 -0.0205 0.0057 -0.0094 0.6905 -0.6862 -0.1160 0.1392 -0.0003 -0.0006 17 4 c s -0.0077 -0.0069 0.0004 -0.0005 0.0317 -0.0315 0.0015 -0.0004 0.0000 0.0001 18 4 c x 0.0040 0.0038 -0.0002 0.0002 -0.0007 0.0005 0.0001 0.0000 0.0000 0.0000 19 4 c y -0.0019 -0.0023 0.0000 0.0000 -0.0016 0.0016 -0.0043 0.0042 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0174 -0.0180 0.0034 -0.0051 0.1146 0.1388 0.6908 0.6863 -0.0013 -0.0013 22 5 c s 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-0.0305 9 2 c y -0.0404 -0.0336 -0.0974 -0.0010 -0.0589 -0.0910 -0.0211 -0.1407 0.1382 -0.1363 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s -0.0971 -0.0357 -0.0487 0.1341 0.0384 -0.0004 -0.1101 0.0504 -0.0069 0.0142 12 3 c s 0.2454 0.0936 0.1276 -0.3615 -0.1062 -0.0004 0.3249 -0.1531 0.0253 -0.0546 13 3 c x 0.0497 0.0373 0.0095 0.0108 -0.0546 -0.0625 -0.0732 -0.0052 -0.1979 0.1049 14 3 c y 0.0256 -0.0518 0.0392 -0.0539 0.0839 0.1460 -0.0551 0.0046 0.0549 0.1718 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0971 0.0357 -0.0487 -0.1341 -0.0384 -0.0004 -0.1101 -0.0504 -0.0069 0.0142 17 4 c s 0.2454 -0.0936 0.1276 0.3615 0.1062 -0.0004 0.3249 0.1531 0.0253 -0.0546 18 4 c x -0.0497 0.0373 -0.0095 0.0108 -0.0546 0.0625 0.0732 -0.0052 0.1979 -0.1049 19 4 c y -0.0256 -0.0518 -0.0392 -0.0539 0.0839 -0.1460 0.0551 0.0046 -0.0549 -0.1718 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.0000 0.0323 -0.2599 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2973 0.0000 0.0000 21 5 c s 0.0394 -0.0462 0.0220 -0.0200 -0.0146 0.0063 0.0035 0.0000 0.0140 -0.0088 22 5 c s -0.1279 0.1596 -0.0721 0.0735 0.0446 -0.0176 -0.0108 0.0000 -0.0476 0.0241 23 5 c x 0.0692 -0.1600 -0.2318 -0.0639 0.2100 0.0356 0.0391 0.0000 -0.1597 0.1104 24 5 c y 0.1293 0.1152 -0.0924 0.1177 -0.1993 0.2173 0.1512 0.0000 -0.0111 -0.2267 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2981 0.0000 0.0000 26 6 c s -0.0394 0.0462 -0.0220 -0.0200 0.0146 -0.0063 0.0035 0.0000 -0.0140 -0.0088 27 6 c s 0.1279 -0.1596 0.0721 0.0735 -0.0446 0.0176 -0.0108 0.0000 0.0476 0.0241 28 6 c x 0.0692 -0.1600 -0.2318 0.0639 0.2100 0.0356 -0.0391 0.0000 -0.1597 -0.1104 29 6 c y 0.1293 0.1152 -0.0924 -0.1177 -0.1993 0.2173 -0.1512 0.0000 -0.0111 0.2267 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2981 0.0000 0.0000 31 7 h s 0.0824 -0.2513 0.0171 -0.0143 -0.2363 0.0156 0.1584 0.0000 -0.0383 0.0086 32 8 h s -0.0824 0.2513 -0.0171 -0.0143 0.2363 -0.0156 0.1584 0.0000 0.0383 0.0086 33 9 h s -0.0438 0.2324 0.1227 0.1142 -0.2182 0.0553 -0.0113 0.0000 0.0729 -0.2363 34 10 h s 0.0438 -0.2324 -0.1227 0.1142 0.2182 -0.0553 -0.0113 0.0000 -0.0729 -0.2363 35 11 c s -0.0152 -0.0149 -0.0010 0.0238 0.0030 0.0006 0.0157 0.0000 -0.0039 -0.0205 36 11 c s 0.0438 0.0419 0.0101 -0.0660 -0.0070 0.0137 -0.0652 0.0000 0.0119 0.0852 37 11 c x -0.1975 -0.0374 0.0945 0.2764 0.0096 0.2413 -0.2040 0.0000 -0.1622 0.0138 38 11 c y -0.1342 0.1045 -0.1759 -0.0267 -0.1103 -0.1197 0.0304 0.0000 -0.2161 -0.2603 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1742 0.0000 0.0000 40 12 c s 0.0152 0.0149 0.0010 0.0238 -0.0030 -0.0006 0.0157 0.0000 0.0039 -0.0205 41 12 c s -0.0438 -0.0419 -0.0101 -0.0660 0.0070 -0.0137 -0.0652 0.0000 -0.0119 0.0852 42 12 c x -0.1975 -0.0374 0.0945 -0.2764 0.0096 0.2413 0.2040 0.0000 -0.1622 -0.0138 43 12 c y -0.1342 0.1045 -0.1759 0.0267 -0.1103 -0.1197 -0.0304 0.0000 -0.2161 0.2603 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1742 0.0000 0.0000 45 13 h s -0.1555 0.0443 0.0148 0.1582 -0.0258 0.1554 -0.1881 0.0000 -0.2495 -0.0689 46 14 h s 0.1555 -0.0443 -0.0148 0.1582 0.0258 -0.1554 -0.1881 0.0000 0.2495 -0.0689 47 15 c s 0.0099 0.0127 0.0026 0.0066 -0.0051 0.0219 -0.0088 0.0000 -0.0010 0.0075 48 15 c s -0.0386 -0.0503 0.0024 -0.0070 0.0228 -0.0626 0.0221 0.0000 0.0044 -0.0186 49 15 c x -0.0175 0.0807 -0.2391 -0.1136 -0.1041 -0.1761 0.2643 0.0000 0.1530 -0.0778 50 15 c y -0.2360 -0.1086 -0.0935 0.3174 -0.0123 0.1951 0.1487 0.0000 0.1902 0.1195 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 0.0000 0.0000 52 16 c s -0.0099 -0.0127 -0.0026 0.0066 0.0051 -0.0219 -0.0088 0.0000 0.0010 0.0075 53 16 c s 0.0386 0.0503 -0.0024 -0.0070 -0.0228 0.0626 0.0221 0.0000 -0.0044 -0.0186 54 16 c x -0.0175 0.0807 -0.2391 0.1136 -0.1041 -0.1761 -0.2643 0.0000 0.1530 0.0778 55 16 c y -0.2360 -0.1086 -0.0935 -0.3174 -0.0123 0.1951 -0.1487 0.0000 0.1902 -0.1195 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 0.0000 0.0000 57 17 h s 0.0680 -0.0141 0.2182 -0.0175 0.0672 0.0495 -0.2730 0.0000 -0.2323 -0.0456 58 18 h s -0.0680 0.0141 -0.2182 -0.0175 -0.0672 -0.0495 -0.2730 0.0000 0.2323 -0.0456 59 19 h s -0.1867 -0.1082 -0.0766 0.2551 0.0009 0.1492 0.1567 0.0000 0.2113 0.1264 60 20 h s 0.1867 0.1082 0.0766 0.2551 -0.0009 -0.1492 0.1567 0.0000 -0.2113 0.1264 -0.2865 -0.2632 -0.2120 -0.1956 -0.1515 0.0373 0.0916 0.1098 0.1810 0.2727 31 32 33 34 35 36 37 38 39 40 1 1 c s 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s -0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x 0.2745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 -0.3477 -0.0174 0.0143 -0.3896 0.4424 -0.0265 0.0210 0.4981 0.5425 6 2 c s 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s -0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x -0.2745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y -0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 0.3477 -0.0174 -0.0143 0.3896 0.4424 -0.0265 -0.0210 0.4981 -0.5425 11 3 c s 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s -0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x -0.2131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y -0.0766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 -0.1283 -0.1819 0.4681 -0.2069 -0.2379 0.5807 -0.2374 -0.1651 -0.4661 16 4 c s 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s -0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.2131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y 0.0766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1283 -0.1819 -0.4681 0.2069 -0.2379 0.5807 0.2374 -0.1651 0.4661 21 5 c s -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x 0.2650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y 0.1343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1334 -0.1764 0.4520 0.2395 -0.2682 -0.5567 0.2310 -0.2017 0.4687 26 6 c s -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x -0.2650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y -0.1343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1334 -0.1764 -0.4520 -0.2395 -0.2682 -0.5567 -0.2310 -0.2017 -0.4687 31 7 h s 0.2559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3770 0.4136 0.0020 -0.2222 0.2571 0.0113 -0.5235 -0.5283 0.2850 40 12 c s 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3770 0.4136 -0.0020 0.2222 0.2571 0.0113 0.5235 -0.5283 -0.2850 45 13 h s 0.1831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2734 0.4175 0.0140 -0.3966 -0.4515 0.0053 0.5231 0.3773 -0.1534 52 16 c s 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2734 0.4175 -0.0140 0.3966 -0.4515 0.0053 -0.5231 0.3773 0.1534 57 17 h s 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 358.52 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 358.52 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0002506 0.0002506 -0.0053994 0.0053994 -0.0023158 0.0023158 -0.0011599 0.0011599 e/y -0.0004405 0.0004405 0.0011199 -0.0011199 -0.0011864 0.0011864 0.0026725 -0.0026725 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0032350 -0.0032350 -0.0018798 0.0018798 0.0047940 -0.0047940 -0.0031686 0.0031686 e/y -0.0009446 0.0009446 -0.0016043 0.0016043 -0.0005216 0.0005216 0.0025612 -0.0025612 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0026473 -0.0026473 -0.0038156 0.0038156 e/y -0.0004447 0.0004447 -0.0032642 0.0032642 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 369.55 seconds nserch update npts func gnorm alpha icode 9 9 9 -382.30593259 0.01647186 1.00000 1 previous energy -382.30556598 convergence -0.00036660 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0332620 -2.7082558 0.0000000 -0.0002506 -0.0004405 0.0000000 2 c 6.0 -0.0332620 2.7082558 0.0000000 0.0002506 0.0004405 0.0000000 3 c 6.0 -2.2996341 -1.3652565 0.0000000 -0.0053994 0.0011199 0.0000000 4 c 6.0 2.2996341 1.3652565 0.0000000 0.0053994 -0.0011199 0.0000000 5 c 6.0 -2.3087483 1.2775272 0.0000000 -0.0023158 -0.0011864 0.0000000 6 c 6.0 2.3087483 -1.2775272 0.0000000 0.0023158 0.0011864 0.0000000 7 h 1.0 -4.1111477 -2.3771992 0.0000000 -0.0011599 0.0026725 0.0000000 8 h 1.0 4.1111477 2.3771992 0.0000000 0.0011599 -0.0026725 0.0000000 9 h 1.0 -4.1189547 2.2705117 0.0000000 0.0032350 -0.0009446 0.0000000 10 h 1.0 4.1189547 -2.2705117 0.0000000 -0.0032350 0.0009446 0.0000000 11 c 6.0 -0.0776004 5.5397133 0.0000000 -0.0018798 -0.0016043 0.0000000 12 c 6.0 0.0776004 -5.5397133 0.0000000 0.0018798 0.0016043 0.0000000 13 h 1.0 1.8086375 6.4375320 0.0000000 0.0047940 -0.0005216 0.0000000 14 h 1.0 -1.8086375 -6.4375320 0.0000000 -0.0047940 0.0005216 0.0000000 15 c 6.0 -2.2045060 6.9361642 0.0000000 -0.0031686 0.0025612 0.0000000 16 c 6.0 2.2045060 -6.9361642 0.0000000 0.0031686 -0.0025612 0.0000000 17 h 1.0 -4.0625471 6.0354493 0.0000000 0.0026473 -0.0004447 0.0000000 18 h 1.0 4.0625471 -6.0354493 0.0000000 -0.0026473 0.0004447 0.0000000 19 h 1.0 -2.2265366 8.9996400 0.0000000 -0.0038156 -0.0032642 0.0000000 20 h 1.0 2.2265366 -8.9996400 0.0000000 0.0038156 0.0032642 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0053994 ( tolg = 0.0010000 ) previous largest component 0.0053853 ======================================================================================================== commence scf/gradient treatment at 369.55 seconds search 10 ******************* point 10 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0473698 -2.7072880 0.0000000 6.00 c -0.0473698 2.7072880 0.0000000 6.00 c -2.2851130 -1.3706797 0.0000000 6.00 c 2.2851130 1.3706797 0.0000000 6.00 c -2.3126333 1.2699268 0.0000000 6.00 c 2.3126333 -1.2699268 0.0000000 6.00 c -4.0942850 -2.3806086 0.0000000 1.00 h 4.0942850 2.3806086 0.0000000 1.00 h -4.1244782 2.2589585 0.0000000 1.00 h 4.1244782 -2.2589585 0.0000000 1.00 h -0.0876643 5.5355879 0.0000000 6.00 c 0.0876643 -5.5355879 0.0000000 6.00 c 1.7938307 6.4303095 0.0000000 1.00 h -1.7938307 -6.4303095 0.0000000 1.00 h -2.1996484 6.9519022 0.0000000 6.00 c 2.1996484 -6.9519022 0.0000000 6.00 c -4.0652957 6.0731053 0.0000000 1.00 h 4.0652957 -6.0731053 0.0000000 1.00 h -2.2148543 9.0169144 0.0000000 1.00 h 2.2148543 -9.0169144 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6883076 1--6 2.6828019 1-12 2.8285870 2--4 2.6883076 2--5 2.6828019 2-11 2.8285870 3--5 2.6407499 (1.4225912) (1.4196777) (1.4968239) (1.4225912) (1.4196777) (1.4968239) (1.3974248) 3--7 2.0719701 4--6 2.6407499 4--8 2.0719701 5--9 2.0642106 6-10 2.0642106 11-13 2.0833987 11-15 2.5429162 (1.0964394) (1.3974248) (1.0964394) (1.0923333) (1.0923333) (1.1024872) (1.3456534) 12-14 2.0833987 12-16 2.5429162 15-17 2.0622618 15-19 2.0650682 16-18 2.0622618 16-20 2.0650682 (1.1024872) (1.3456534) (1.0913020) (1.0927871) (1.0913020) (1.0927871) =========== bond angles =========== 1--3--5 120.411592 1--3--7 121.014082 1--6--4 121.798942 1--6-10 118.975145 1-12-14 114.616609 1-12-16 124.662369 2--4--6 120.411592 2--4--8 121.014082 2--5--3 121.798942 2--5--9 118.975145 2-11-13 114.616609 2-11-15 124.662369 3--1--6 117.789466 3--1-12 120.630712 3--5--9 119.225913 4--2--5 117.789466 4--2-11 120.630712 4--6-10 119.225913 5--2-11 121.579823 5--3--7 118.574326 6--1-12 121.579823 6--4--8 118.574326 11-15-17 120.931492 11-15-19 124.268033 12-16-18 120.931492 12-16-20 124.268033 13-11-15 120.721021 14-12-16 120.721021 17-15-19 114.800475 18-16-20 114.800475 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 369.57 seconds end of 2-electron integral evaluation at 369.80 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.431576715848 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30621216 -829.73778887 -829.73778887 0.00147660 1.000 1.000 0.000000000 2 2 -382.30626586 -829.73784257 -0.00005370 0.00071079 1.000 1.000 0.000000000 3 3 -382.30628031 -829.73785703 -0.00001445 0.00039133 1.000 0.000 0.000000000 4 0 -382.30628482 -829.73786153 -0.00000451 0.00019770 0.000 0.000 0.000000032 5 1 -382.30628672 -829.73786344 -0.00000190 0.00001928 0.000 0.000 0.000000003 6 2 -382.30628673 -829.73786344 -0.00000001 0.00001200 0.000 0.000 0.000000000 7 3 -382.30628673 -829.73786344 0.00000000 0.00000366 0.000 0.000 0.000000000 8 4 -382.30628673 -829.73786345 0.00000000 0.00000064 0.000 0.000 0.000000000 9 5 -382.30628673 -829.73786345 0.00000000 0.00000026 0.000 0.000 0.000000000 10 6 -382.30628673 -829.73786345 0.00000000 0.00000008 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 394.10 seconds -------------- number of quadrature points 110053 integrated electron count 69.9998436882 relative error -0.22E-05 XC energy -46.7951519253 electronic energy -829.7378634451 nuclear energy 447.4315767158 total energy -382.3062867292 convergence on density 0.0000000616 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0014766 ( 26 60) (*) 0.0014766 ( 26 60) 2 0.0007108 ( 26 60) (*) 0.0007108 ( 26 60) 3 0.0003913 ( 26 60) (*) 0.0003913 ( 26 60) 4 0.0002265 ( 26 60) 0.0001977 ( 26 60) (*) 5 0.0000153 ( 23 57) 0.0000193 ( 33 39) (*) 6 0.0000055 ( 33 36) 0.0000120 ( 33 36) (*) 7 0.0000013 ( 35 38) 0.0000037 ( 35 38) (*) 8 0.0000004 ( 26 60) 0.0000006 ( 26 60) (*) 9 0.0000002 ( 26 60) 0.0000003 ( 24 52) (*) 10 0.0000001 ( 26 60) 0.0000001 ( 34 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.01995902 -272.6596 2.0000 2 1 -10.01991080 -272.6583 2.0000 3 3 -10.00890094 -272.3587 2.0000 4 1 -10.00889971 -272.3587 2.0000 5 3 -10.00657398 -272.2954 2.0000 6 1 -10.00653757 -272.2944 2.0000 7 3 -10.00492028 -272.2504 2.0000 8 1 -10.00481408 -272.2475 2.0000 9 3 -9.99210523 -271.9017 2.0000 10 1 -9.99210515 -271.9017 2.0000 11 1 -0.81056314 -22.0568 2.0000 12 3 -0.75494707 -20.5434 2.0000 13 1 -0.71806458 -19.5397 2.0000 14 3 -0.70149351 -19.0888 2.0000 15 3 -0.66540905 -18.1069 2.0000 16 1 -0.58912314 -16.0310 2.0000 17 1 -0.55989556 -15.2357 2.0000 18 3 -0.53473314 -14.5510 2.0000 19 1 -0.51140447 -13.9162 2.0000 20 1 -0.45847693 -12.4759 2.0000 21 3 -0.43926246 -11.9531 2.0000 22 3 -0.41211416 -11.2143 2.0000 23 1 -0.39743022 -10.8147 2.0000 24 3 -0.39734325 -10.8124 2.0000 25 3 -0.37474829 -10.1975 2.0000 26 3 -0.35283277 -9.6012 2.0000 27 1 -0.34750493 -9.4562 2.0000 28 2 -0.32521397 -8.8496 2.0000 29 3 -0.31061701 -8.4524 2.0000 30 1 -0.29397156 -7.9995 2.0000 31 1 -0.28655553 -7.7976 2.0000 32 4 -0.26383689 -7.1794 2.0000 33 2 -0.21240516 -5.7799 2.0000 34 4 -0.19596061 -5.3324 2.0000 35 4 -0.15218034 -4.1411 2.0000 36 2 0.03723794 1.0133 0.0000 37 2 0.09163744 2.4936 0.0000 38 4 0.10988499 2.9902 0.0000 39 2 0.18156909 4.9408 0.0000 40 4 0.27358499 7.4447 0.0000 41 1 0.33612125 9.1464 0.0000 42 3 0.33861947 9.2144 0.0000 43 1 0.37589914 10.2288 0.0000 44 3 0.38270213 10.4140 0.0000 45 3 0.41456261 11.2809 0.0000 46 1 0.41549155 11.3062 0.0000 47 3 0.42342114 11.5220 0.0000 48 1 0.44010747 11.9761 0.0000 49 3 0.46499322 12.6532 0.0000 50 1 0.49057108 13.3492 0.0000 51 1 0.52426169 14.2660 0.0000 52 3 0.55097946 14.9931 0.0000 53 1 0.58176924 15.8309 0.0000 54 3 0.60404678 16.4371 0.0000 55 3 0.62165701 16.9163 0.0000 56 1 0.64952703 17.6747 0.0000 57 1 0.67653242 18.4096 0.0000 58 3 0.72058731 19.6084 0.0000 59 1 0.78245037 21.2918 0.0000 60 3 0.79811284 21.7180 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.01995902 -272.6596 1 2.000000 1 bu 2 2 - 2 1 ag -10.01991080 -272.6583 1 2.000000 1 ag 3 3 - 4 1 e? -10.00890094 -272.3587 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00657398 -272.2954 1 2.000000 3 bu 5 6 - 6 3 ag -10.00653757 -272.2944 1 2.000000 3 ag 6 7 - 7 4 bu -10.00492028 -272.2504 1 2.000000 4 bu 7 8 - 8 4 ag -10.00481408 -272.2475 1 2.000000 4 ag 8 9 - 10 2 e? -9.99210523 -271.9017 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81056314 -22.0568 1 2.000000 6 ag 10 12 - 12 6 bu -0.75494707 -20.5434 1 2.000000 6 bu 11 13 - 13 7 ag -0.71806458 -19.5397 1 2.000000 7 ag 12 14 - 14 7 bu -0.70149351 -19.0888 1 2.000000 7 bu 13 15 - 15 8 bu -0.66540905 -18.1069 1 2.000000 8 bu 14 16 - 16 8 ag -0.58912314 -16.0310 1 2.000000 8 ag 15 17 - 17 9 ag -0.55989556 -15.2357 1 2.000000 9 ag 16 18 - 18 9 bu -0.53473314 -14.5510 1 2.000000 9 bu 17 19 - 19 10 ag -0.51140447 -13.9162 1 2.000000 10 ag 18 20 - 20 11 ag -0.45847693 -12.4759 1 2.000000 11 ag 19 21 - 21 10 bu -0.43926246 -11.9531 1 2.000000 10 bu 20 22 - 22 11 bu -0.41211416 -11.2143 1 2.000000 11 bu 21 23 - 23 12 ag -0.39743022 -10.8147 1 2.000000 12 ag 22 24 - 24 12 bu -0.39734325 -10.8124 1 2.000000 12 bu 23 25 - 25 13 bu -0.37474829 -10.1975 1 2.000000 13 bu 24 26 - 26 14 bu -0.35283277 -9.6012 1 2.000000 14 bu 25 27 - 27 13 ag -0.34750493 -9.4562 1 2.000000 13 ag 26 28 - 28 1 au -0.32521397 -8.8496 1 2.000000 1 au 27 29 - 29 15 bu -0.31061701 -8.4524 1 2.000000 15 bu 28 30 - 30 14 ag -0.29397156 -7.9995 1 2.000000 14 ag 29 31 - 31 15 ag -0.28655553 -7.7976 1 2.000000 15 ag 30 32 - 32 1 bg -0.26383689 -7.1794 1 2.000000 1 bg 31 33 - 33 2 au -0.21240516 -5.7799 1 2.000000 2 au 32 34 - 34 2 bg -0.19596061 -5.3324 1 2.000000 2 bg 33 35 - 35 3 bg -0.15218034 -4.1411 1 2.000000 3 bg 34 36 - 36 3 au 0.03723794 1.0133 1 0.000000 3 au 35 37 - 37 4 au 0.09163744 2.4936 1 0.000000 4 au 36 38 - 38 4 bg 0.10988499 2.9902 1 0.000000 4 bg 37 39 - 39 5 au 0.18156909 4.9408 1 0.000000 5 au 38 40 - 40 5 bg 0.27358499 7.4447 1 0.000000 5 bg 39 41 - 41 16 ag 0.33612125 9.1464 1 0.000000 16 ag 40 42 - 42 16 bu 0.33861947 9.2144 1 0.000000 16 bu 41 43 - 43 17 ag 0.37589914 10.2288 1 0.000000 17 ag 42 44 - 44 17 bu 0.38270213 10.4140 1 0.000000 17 bu 43 45 - 45 18 bu 0.41456261 11.2809 1 0.000000 18 bu 44 46 - 46 18 ag 0.41549155 11.3062 1 0.000000 18 ag 45 47 - 47 19 bu 0.42342114 11.5220 1 0.000000 19 bu 46 48 - 48 19 ag 0.44010747 11.9761 1 0.000000 19 ag 47 49 - 49 20 bu 0.46499322 12.6532 1 0.000000 20 bu 48 50 - 50 20 ag 0.49057108 13.3492 1 0.000000 20 ag 49 51 - 51 21 ag 0.52426169 14.2660 1 0.000000 21 ag 50 52 - 52 21 bu 0.55097946 14.9931 1 0.000000 21 bu 51 53 - 53 22 ag 0.58176924 15.8309 1 0.000000 22 ag 52 54 - 54 22 bu 0.60404678 16.4371 1 0.000000 22 bu 53 55 - 55 23 bu 0.62165701 16.9163 1 0.000000 23 bu 54 56 - 56 23 ag 0.64952703 17.6747 1 0.000000 23 ag 55 57 - 57 24 ag 0.67653242 18.4096 1 0.000000 24 ag 56 58 - 58 24 bu 0.72058731 19.6084 1 0.000000 24 bu 57 59 - 59 25 ag 0.78245037 21.2918 1 0.000000 25 ag 58 60 - 60 25 bu 0.79811284 21.7180 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 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0.0000 0.0378 0.2576 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2972 0.0000 0.0000 21 5 c s 0.0389 -0.0476 -0.0200 0.0192 -0.0157 -0.0070 0.0043 0.0000 0.0136 0.0089 22 5 c s -0.1262 0.1644 0.0736 -0.0620 0.0485 0.0198 -0.0138 0.0000 -0.0463 -0.0242 23 5 c x 0.0676 -0.1528 -0.0639 -0.2389 0.2118 -0.0314 0.0394 0.0000 -0.1563 -0.1165 24 5 c y 0.1306 0.1222 0.1170 -0.0897 -0.1957 -0.2165 0.1517 0.0000 -0.0174 0.2234 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2980 0.0000 0.0000 26 6 c s -0.0389 0.0476 -0.0200 -0.0192 0.0157 0.0070 0.0043 0.0000 -0.0136 0.0089 27 6 c s 0.1262 -0.1644 0.0736 0.0620 -0.0485 -0.0198 -0.0138 0.0000 0.0463 -0.0242 28 6 c x 0.0676 -0.1528 0.0639 -0.2389 0.2118 -0.0314 -0.0394 0.0000 -0.1563 0.1165 29 6 c y 0.1306 0.1222 -0.1170 -0.0897 -0.1957 -0.2165 -0.1517 0.0000 -0.0174 -0.2234 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2980 0.0000 0.0000 31 7 h s 0.0795 -0.2491 -0.0144 0.0020 -0.2401 -0.0171 0.1584 0.0000 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-0.0342 0.0000 -0.2110 -0.2571 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1736 0.0000 0.0000 45 13 h s -0.1556 0.0451 0.1579 0.0133 -0.0232 -0.1509 -0.1881 0.0000 -0.2523 0.0668 46 14 h s 0.1556 -0.0451 0.1579 -0.0133 0.0232 0.1509 -0.1881 0.0000 0.2523 0.0668 47 15 c s 0.0100 0.0123 0.0065 0.0032 -0.0045 -0.0219 -0.0095 0.0000 -0.0019 -0.0078 48 15 c s -0.0390 -0.0495 -0.0066 0.0001 0.0207 0.0624 0.0244 0.0000 0.0077 0.0197 49 15 c x -0.0182 0.0916 -0.1084 -0.2355 -0.1008 0.1720 0.2672 0.0000 0.1599 0.0745 50 15 c y -0.2357 -0.1007 0.3196 -0.0956 -0.0117 -0.2011 0.1443 0.0000 0.1871 -0.1210 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0931 0.0000 0.0000 52 16 c s -0.0100 -0.0123 0.0065 -0.0032 0.0045 0.0219 -0.0095 0.0000 0.0019 -0.0078 53 16 c s 0.0390 0.0495 -0.0066 -0.0001 -0.0207 -0.0624 0.0244 0.0000 -0.0077 0.0197 54 16 c x -0.0182 0.0916 0.1084 -0.2355 -0.1008 0.1720 -0.2672 0.0000 0.1599 -0.0745 55 16 c y -0.2357 -0.1007 -0.3196 -0.0956 -0.0117 -0.2011 -0.1443 0.0000 0.1871 0.1210 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0931 0.0000 0.0000 57 17 h s 0.0668 -0.0263 -0.0199 0.2158 0.0654 -0.0452 -0.2727 0.0000 -0.2354 0.0465 58 18 h s -0.0668 0.0263 -0.0199 -0.2158 -0.0654 0.0452 -0.2727 0.0000 0.2354 0.0465 59 19 h s -0.1864 -0.1010 0.2560 -0.0802 -0.0001 -0.1536 0.1552 0.0000 0.2106 -0.1268 60 20 h s 0.1864 0.1010 0.2560 0.0802 0.0001 0.1536 0.1552 0.0000 -0.2106 -0.1268 -0.2866 -0.2638 -0.2124 -0.1960 -0.1522 0.0372 0.0916 0.1099 0.1816 0.2736 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.2717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.1492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 0.3487 -0.0169 -0.0124 0.3884 0.4420 0.0267 -0.0209 -0.4989 0.5432 6 2 c s -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.1492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3487 -0.0169 0.0124 -0.3884 0.4420 0.0267 0.0209 -0.4989 -0.5432 11 3 c s -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1285 -0.1811 -0.4671 0.2091 -0.2382 -0.5809 0.2376 0.1652 -0.4663 16 4 c s -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1285 -0.1811 0.4671 -0.2091 -0.2382 -0.5809 -0.2376 0.1652 0.4663 21 5 c s 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1343 -0.1760 -0.4531 -0.2365 -0.2683 0.5568 -0.2309 0.2024 0.4693 26 6 c s 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1343 -0.1760 0.4531 0.2365 -0.2683 0.5568 0.2309 0.2024 -0.4693 31 7 h s -0.2558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3764 0.4139 -0.0004 0.2234 0.2574 -0.0112 0.5236 0.5283 0.2852 40 12 c s -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3764 0.4139 0.0004 -0.2234 0.2574 -0.0112 -0.5236 0.5283 -0.2852 45 13 h s -0.1841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2720 0.4175 -0.0118 0.3974 -0.4520 -0.0047 -0.5234 -0.3772 -0.1534 52 16 c s -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2720 0.4175 0.0118 -0.3974 -0.4520 -0.0047 0.5234 -0.3772 0.1534 57 17 h s -0.1204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 394.11 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 394.11 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0007518 -0.0007518 -0.0030417 0.0030417 -0.0014159 0.0014159 -0.0003060 0.0003060 e/y 0.0004514 -0.0004514 0.0006572 -0.0006572 -0.0018665 0.0018665 0.0038841 -0.0038841 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0036955 -0.0036955 -0.0012505 0.0012505 0.0023177 -0.0023177 -0.0015198 0.0015198 e/y -0.0007048 0.0007048 -0.0029171 0.0029171 -0.0008968 0.0008968 0.0021275 -0.0021275 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0037344 -0.0037344 -0.0047901 0.0047901 e/y 0.0007126 -0.0007126 -0.0025968 0.0025968 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 405.12 seconds nserch update npts func gnorm alpha icode 10 10 10 -382.30628673 0.01500016 1.00000 1 previous energy -382.30593259 convergence -0.00035414 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0473698 -2.7072880 0.0000000 0.0007518 0.0004514 0.0000000 2 c 6.0 -0.0473698 2.7072880 0.0000000 -0.0007518 -0.0004514 0.0000000 3 c 6.0 -2.2851130 -1.3706797 0.0000000 -0.0030417 0.0006572 0.0000000 4 c 6.0 2.2851130 1.3706797 0.0000000 0.0030417 -0.0006572 0.0000000 5 c 6.0 -2.3126333 1.2699268 0.0000000 -0.0014159 -0.0018665 0.0000000 6 c 6.0 2.3126333 -1.2699268 0.0000000 0.0014159 0.0018665 0.0000000 7 h 1.0 -4.0942850 -2.3806086 0.0000000 -0.0003060 0.0038841 0.0000000 8 h 1.0 4.0942850 2.3806086 0.0000000 0.0003060 -0.0038841 0.0000000 9 h 1.0 -4.1244782 2.2589585 0.0000000 0.0036955 -0.0007048 0.0000000 10 h 1.0 4.1244782 -2.2589585 0.0000000 -0.0036955 0.0007048 0.0000000 11 c 6.0 -0.0876643 5.5355879 0.0000000 -0.0012505 -0.0029171 0.0000000 12 c 6.0 0.0876643 -5.5355879 0.0000000 0.0012505 0.0029171 0.0000000 13 h 1.0 1.7938307 6.4303095 0.0000000 0.0023177 -0.0008968 0.0000000 14 h 1.0 -1.7938307 -6.4303095 0.0000000 -0.0023177 0.0008968 0.0000000 15 c 6.0 -2.1996484 6.9519022 0.0000000 -0.0015198 0.0021275 0.0000000 16 c 6.0 2.1996484 -6.9519022 0.0000000 0.0015198 -0.0021275 0.0000000 17 h 1.0 -4.0652957 6.0731053 0.0000000 0.0037344 0.0007126 0.0000000 18 h 1.0 4.0652957 -6.0731053 0.0000000 -0.0037344 -0.0007126 0.0000000 19 h 1.0 -2.2148543 9.0169144 0.0000000 -0.0047901 -0.0025968 0.0000000 20 h 1.0 2.2148543 -9.0169144 0.0000000 0.0047901 0.0025968 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0047901 ( tolg = 0.0010000 ) previous largest component 0.0053994 ======================================================================================================== commence scf/gradient treatment at 405.12 seconds search 11 ******************* point 11 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0594653 -2.7082236 0.0000000 6.00 c -0.0594653 2.7082236 0.0000000 6.00 c -2.2705821 -1.3760315 0.0000000 6.00 c 2.2705821 1.3760315 0.0000000 6.00 c -2.3159685 1.2651417 0.0000000 6.00 c 2.3159685 -1.2651417 0.0000000 6.00 c -4.0780524 -2.3884344 0.0000000 1.00 h 4.0780524 2.3884344 0.0000000 1.00 h -4.1334563 2.2485755 0.0000000 1.00 h 4.1334563 -2.2485755 0.0000000 1.00 h -0.0959656 5.5342990 0.0000000 6.00 c 0.0959656 -5.5342990 0.0000000 6.00 c 1.7792778 6.4251594 0.0000000 1.00 h -1.7792778 -6.4251594 0.0000000 1.00 h -2.1954329 6.9655622 0.0000000 6.00 c 2.1954329 -6.9655622 0.0000000 6.00 c -4.0720510 6.1070001 0.0000000 1.00 h 4.0720510 -6.1070001 0.0000000 1.00 h -2.1980816 9.0349073 0.0000000 1.00 h 2.1980816 -9.0349073 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6840001 1--6 2.6784869 1-12 2.8263111 2--4 2.6840001 2--5 2.6784869 2-11 2.8263111 3--5 2.6415631 (1.4203118) (1.4173943) (1.4956195) (1.4203118) (1.4173943) (1.4956195) (1.3978551) 3--7 2.0716922 4--6 2.6415631 4--8 2.0716922 5--9 2.0664956 6-10 2.0664956 11-13 2.0760949 11-15 2.5409205 (1.0962924) (1.3978551) (1.0962924) (1.0935424) (1.0935424) (1.0986222) (1.3445973) 12-14 2.0760949 12-16 2.5409205 15-17 2.0636920 15-19 2.0693469 16-18 2.0636920 16-20 2.0693469 (1.0986222) (1.3445973) (1.0920588) (1.0950513) (1.0920588) (1.0950513) =========== bond angles =========== 1--3--5 120.743016 1--3--7 120.987344 1--6--4 121.615297 1--6-10 118.982615 1-12-14 114.670739 1-12-16 125.023269 2--4--6 120.743016 2--4--8 120.987344 2--5--3 121.615297 2--5--9 118.982615 2-11-13 114.670739 2-11-15 125.023269 3--1--6 117.641687 3--1-12 120.498497 3--5--9 119.402088 4--2--5 117.641687 4--2-11 120.498497 4--6-10 119.402088 5--2-11 121.859816 5--3--7 118.269640 6--1-12 121.859816 6--4--8 118.269640 11-15-17 121.132367 11-15-19 124.356640 12-16-18 121.132367 12-16-20 124.356640 13-11-15 120.305992 14-12-16 120.305992 17-15-19 114.510993 18-16-20 114.510993 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 405.14 seconds end of 2-electron integral evaluation at 405.37 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.516429971107 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30652241 -829.82295238 -829.82295238 0.00130184 1.000 1.000 0.000000000 2 2 -382.30656902 -829.82299899 -0.00004661 0.00063228 1.000 1.000 0.000000000 3 3 -382.30658172 -829.82301169 -0.00001270 0.00034975 1.000 0.000 0.000000000 4 0 -382.30658584 -829.82301581 -0.00000412 0.00018193 0.000 0.000 0.000000043 5 1 -382.30658768 -829.82301765 -0.00000184 0.00002458 0.000 0.000 0.000000001 6 2 -382.30658770 -829.82301767 -0.00000001 0.00000938 0.000 0.000 0.000000000 7 3 -382.30658770 -829.82301767 0.00000000 0.00000369 0.000 0.000 0.000000000 8 4 -382.30658770 -829.82301767 0.00000000 0.00000082 0.000 0.000 0.000000000 9 5 -382.30658770 -829.82301767 0.00000000 0.00000013 0.000 0.000 0.000000000 10 6 -382.30658770 -829.82301767 0.00000000 0.00000009 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 429.67 seconds -------------- number of quadrature points 110048 integrated electron count 69.9998586791 relative error -0.20E-05 XC energy -46.7986433205 electronic energy -829.8230176683 nuclear energy 447.5164299711 total energy -382.3065876972 convergence on density 0.0000000483 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0013018 ( 26 60) (*) 0.0013018 ( 26 60) 2 0.0006323 ( 26 60) (*) 0.0006323 ( 26 60) 3 0.0003497 ( 26 60) (*) 0.0003497 ( 26 60) 4 0.0002143 ( 24 52) 0.0001819 ( 24 52) (*) 5 0.0000145 ( 26 60) 0.0000246 ( 33 39) (*) 6 0.0000040 ( 35 38) 0.0000094 ( 35 38) (*) 7 0.0000014 ( 35 40) 0.0000037 ( 35 40) (*) 8 0.0000004 ( 31 53) 0.0000008 ( 33 39) (*) 9 0.0000001 ( 28 37) 0.0000001 ( 28 37) (*) 10 0.0000000 ( 34 40) 0.0000001 ( 28 37) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02024839 -272.6675 2.0000 2 1 -10.02020097 -272.6662 2.0000 3 3 -10.00891292 -272.3590 2.0000 4 1 -10.00891173 -272.3590 2.0000 5 3 -10.00649404 -272.2932 2.0000 6 1 -10.00646084 -272.2923 2.0000 7 3 -10.00510749 -272.2555 2.0000 8 1 -10.00499598 -272.2524 2.0000 9 3 -9.99234081 -271.9081 2.0000 10 1 -9.99234073 -271.9081 2.0000 11 1 -0.81134419 -22.0780 2.0000 12 3 -0.75550507 -20.5585 2.0000 13 1 -0.71848278 -19.5511 2.0000 14 3 -0.70134515 -19.0848 2.0000 15 3 -0.66635329 -18.1326 2.0000 16 1 -0.58932391 -16.0365 2.0000 17 1 -0.56015518 -15.2427 2.0000 18 3 -0.53497043 -14.5574 2.0000 19 1 -0.51178411 -13.9265 2.0000 20 1 -0.45879465 -12.4846 2.0000 21 3 -0.43941683 -11.9573 2.0000 22 3 -0.41214825 -11.2152 2.0000 23 1 -0.39767837 -10.8215 2.0000 24 3 -0.39748107 -10.8161 2.0000 25 3 -0.37434859 -10.1866 2.0000 26 3 -0.35341555 -9.6170 2.0000 27 1 -0.34703555 -9.4434 2.0000 28 2 -0.32588915 -8.8680 2.0000 29 3 -0.31089702 -8.4600 2.0000 30 1 -0.29447751 -8.0132 2.0000 31 1 -0.28646789 -7.7953 2.0000 32 4 -0.26444052 -7.1959 2.0000 33 2 -0.21274559 -5.7892 2.0000 34 4 -0.19580477 -5.3282 2.0000 35 4 -0.15287075 -4.1599 2.0000 36 2 0.03746164 1.0194 0.0000 37 2 0.09153746 2.4909 0.0000 38 4 0.11006455 2.9950 0.0000 39 2 0.18214496 4.9565 0.0000 40 4 0.27438740 7.4665 0.0000 41 1 0.33500802 9.1161 0.0000 42 3 0.33921936 9.2307 0.0000 43 1 0.37756616 10.2742 0.0000 44 3 0.38223422 10.4012 0.0000 45 3 0.41586889 11.3165 0.0000 46 1 0.41594848 11.3186 0.0000 47 3 0.42442560 11.5493 0.0000 48 1 0.44218892 12.0327 0.0000 49 3 0.46418128 12.6311 0.0000 50 1 0.48886415 13.3028 0.0000 51 1 0.52717283 14.3452 0.0000 52 3 0.55119816 14.9990 0.0000 53 1 0.58105898 15.8116 0.0000 54 3 0.60443608 16.4477 0.0000 55 3 0.62340399 16.9639 0.0000 56 1 0.64857505 17.6488 0.0000 57 1 0.67862621 18.4665 0.0000 58 3 0.72184259 19.6425 0.0000 59 1 0.78436385 21.3438 0.0000 60 3 0.79964251 21.7596 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02024839 -272.6675 1 2.000000 1 bu 2 2 - 2 1 ag -10.02020097 -272.6662 1 2.000000 1 ag 3 3 - 4 1 e? -10.00891292 -272.3590 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00649404 -272.2932 1 2.000000 3 bu 5 6 - 6 3 ag -10.00646084 -272.2923 1 2.000000 3 ag 6 7 - 7 4 bu -10.00510749 -272.2555 1 2.000000 4 bu 7 8 - 8 4 ag -10.00499598 -272.2524 1 2.000000 4 ag 8 9 - 10 2 e? -9.99234081 -271.9081 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81134419 -22.0780 1 2.000000 6 ag 10 12 - 12 6 bu -0.75550507 -20.5585 1 2.000000 6 bu 11 13 - 13 7 ag -0.71848278 -19.5511 1 2.000000 7 ag 12 14 - 14 7 bu -0.70134515 -19.0848 1 2.000000 7 bu 13 15 - 15 8 bu -0.66635329 -18.1326 1 2.000000 8 bu 14 16 - 16 8 ag -0.58932391 -16.0365 1 2.000000 8 ag 15 17 - 17 9 ag -0.56015518 -15.2427 1 2.000000 9 ag 16 18 - 18 9 bu -0.53497043 -14.5574 1 2.000000 9 bu 17 19 - 19 10 ag -0.51178411 -13.9265 1 2.000000 10 ag 18 20 - 20 11 ag -0.45879465 -12.4846 1 2.000000 11 ag 19 21 - 21 10 bu -0.43941683 -11.9573 1 2.000000 10 bu 20 22 - 22 11 bu -0.41214825 -11.2152 1 2.000000 11 bu 21 23 - 23 12 ag -0.39767837 -10.8215 1 2.000000 12 ag 22 24 - 24 12 bu -0.39748107 -10.8161 1 2.000000 12 bu 23 25 - 25 13 bu -0.37434859 -10.1866 1 2.000000 13 bu 24 26 - 26 14 bu -0.35341555 -9.6170 1 2.000000 14 bu 25 27 - 27 13 ag -0.34703555 -9.4434 1 2.000000 13 ag 26 28 - 28 1 au -0.32588915 -8.8680 1 2.000000 1 au 27 29 - 29 15 bu -0.31089702 -8.4600 1 2.000000 15 bu 28 30 - 30 14 ag -0.29447751 -8.0132 1 2.000000 14 ag 29 31 - 31 15 ag -0.28646789 -7.7953 1 2.000000 15 ag 30 32 - 32 1 bg -0.26444052 -7.1959 1 2.000000 1 bg 31 33 - 33 2 au -0.21274559 -5.7892 1 2.000000 2 au 32 34 - 34 2 bg -0.19580477 -5.3282 1 2.000000 2 bg 33 35 - 35 3 bg -0.15287075 -4.1599 1 2.000000 3 bg 34 36 - 36 3 au 0.03746164 1.0194 1 0.000000 3 au 35 37 - 37 4 au 0.09153746 2.4909 1 0.000000 4 au 36 38 - 38 4 bg 0.11006455 2.9950 1 0.000000 4 bg 37 39 - 39 5 au 0.18214496 4.9565 1 0.000000 5 au 38 40 - 40 5 bg 0.27438740 7.4665 1 0.000000 5 bg 39 41 - 41 16 ag 0.33500802 9.1161 1 0.000000 16 ag 40 42 - 42 16 bu 0.33921936 9.2307 1 0.000000 16 bu 41 43 - 43 17 ag 0.37756616 10.2742 1 0.000000 17 ag 42 44 - 44 17 bu 0.38223422 10.4012 1 0.000000 17 bu 43 45 - 45 18 bu 0.41586889 11.3165 1 0.000000 18 bu 44 46 - 46 18 ag 0.41594848 11.3186 1 0.000000 18 ag 45 47 - 47 19 bu 0.42442560 11.5493 1 0.000000 19 bu 46 48 - 48 19 ag 0.44218892 12.0327 1 0.000000 19 ag 47 49 - 49 20 bu 0.46418128 12.6311 1 0.000000 20 bu 48 50 - 50 20 ag 0.48886415 13.3028 1 0.000000 20 ag 49 51 - 51 21 ag 0.52717283 14.3452 1 0.000000 21 ag 50 52 - 52 21 bu 0.55119816 14.9990 1 0.000000 21 bu 51 53 - 53 22 ag 0.58105898 15.8116 1 0.000000 22 ag 52 54 - 54 22 bu 0.60443608 16.4477 1 0.000000 22 bu 53 55 - 55 23 bu 0.62340399 16.9639 1 0.000000 23 bu 54 56 - 56 23 ag 0.64857505 17.6488 1 0.000000 23 ag 55 57 - 57 24 ag 0.67862621 18.4665 1 0.000000 24 ag 56 58 - 58 24 bu 0.72184259 19.6425 1 0.000000 24 bu 57 59 - 59 25 ag 0.78436385 21.3438 1 0.000000 25 ag 58 60 - 60 25 bu 0.79964251 21.7596 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0202 -10.0202 -10.0089 -10.0089 -10.0065 -10.0065 -10.0051 -10.0050 -9.9923 -9.9923 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6993 0.6993 -0.0301 0.0304 -0.0235 0.0147 0.0130 0.0233 -0.0003 -0.0003 2 1 c s 0.0317 0.0314 0.0042 -0.0041 0.0070 -0.0037 -0.0045 -0.0067 -0.0002 -0.0002 3 1 c x -0.0001 0.0000 0.0002 -0.0002 -0.0028 0.0046 -0.0044 -0.0026 0.0000 0.0000 4 1 c y 0.0009 0.0006 -0.0042 0.0042 0.0028 -0.0014 -0.0019 -0.0028 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6993 0.6993 0.0301 0.0304 0.0235 0.0147 -0.0130 0.0233 0.0003 -0.0003 7 2 c s -0.0317 0.0314 -0.0042 -0.0041 -0.0070 -0.0037 0.0045 -0.0067 0.0002 -0.0002 8 2 c x -0.0001 0.0000 0.0002 0.0002 -0.0028 -0.0046 -0.0044 0.0026 0.0000 0.0000 9 2 c y 0.0009 -0.0006 -0.0042 -0.0042 0.0028 0.0014 -0.0019 0.0028 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s -0.0187 -0.0191 0.0053 -0.0089 -0.6821 0.6743 -0.1579 0.1884 -0.0003 -0.0006 12 3 c s -0.0077 -0.0069 0.0004 -0.0005 -0.0318 0.0315 -0.0004 0.0019 0.0000 0.0001 13 3 c x -0.0040 -0.0038 0.0001 -0.0002 -0.0007 0.0004 -0.0002 0.0000 0.0000 0.0000 14 3 c y 0.0019 0.0023 0.0000 0.0000 -0.0018 0.0019 0.0042 -0.0041 -0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s 0.0187 -0.0191 -0.0053 -0.0089 0.6821 0.6743 0.1579 0.1884 0.0003 -0.0006 17 4 c s 0.0077 -0.0069 -0.0004 -0.0005 0.0318 0.0315 0.0004 0.0019 0.0000 0.0001 18 4 c x -0.0040 0.0038 0.0001 0.0002 -0.0007 -0.0004 -0.0002 0.0000 0.0000 0.0000 19 4 c y 0.0019 -0.0023 0.0000 0.0000 -0.0018 -0.0019 0.0042 0.0041 -0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s 0.0168 -0.0173 -0.0034 -0.0051 0.1565 -0.1879 -0.6825 0.6746 0.0011 -0.0012 22 5 c s 0.0077 -0.0069 -0.0002 -0.0002 0.0136 -0.0147 -0.0289 0.0280 0.0000 0.0000 23 5 c x 0.0038 -0.0037 -0.0001 -0.0002 0.0003 -0.0004 -0.0007 0.0004 0.0000 0.0000 24 5 c y 0.0021 -0.0025 0.0000 0.0000 -0.0045 0.0044 -0.0004 0.0007 -0.0001 0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s -0.0168 -0.0173 0.0034 -0.0051 -0.1565 -0.1879 0.6825 0.6746 -0.0011 -0.0012 27 6 c s -0.0077 -0.0069 0.0002 -0.0002 -0.0136 -0.0147 0.0289 0.0280 0.0000 0.0000 28 6 c x 0.0038 0.0037 -0.0001 0.0002 0.0003 0.0004 -0.0007 -0.0004 0.0000 0.0000 29 6 c y 0.0021 0.0025 0.0000 0.0000 -0.0045 -0.0044 -0.0004 -0.0007 -0.0001 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s 0.0003 0.0002 0.0000 0.0001 0.0062 -0.0062 0.0012 -0.0017 0.0000 0.0000 32 8 h s -0.0003 0.0002 0.0000 0.0001 -0.0062 -0.0062 -0.0012 -0.0017 0.0000 0.0000 33 9 h s -0.0003 0.0002 -0.0001 -0.0001 -0.0016 0.0018 0.0062 -0.0063 0.0002 -0.0002 34 10 h s 0.0003 0.0002 0.0001 -0.0001 0.0016 0.0018 -0.0062 -0.0063 -0.0002 -0.0002 35 11 c s 0.0293 -0.0297 0.6998 0.6998 0.0050 0.0066 -0.0015 0.0064 0.0086 -0.0086 36 11 c s 0.0068 -0.0069 0.0308 0.0308 0.0004 0.0003 -0.0002 0.0003 -0.0069 0.0069 37 11 c x 0.0000 0.0000 -0.0010 -0.0010 0.0000 0.0001 0.0000 -0.0001 0.0038 -0.0038 38 11 c y -0.0041 0.0041 0.0008 0.0008 0.0000 0.0001 0.0000 0.0001 -0.0025 0.0025 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 12 c s -0.0293 -0.0297 -0.6998 0.6998 -0.0050 0.0066 0.0015 0.0064 -0.0086 -0.0086 41 12 c s -0.0068 -0.0069 -0.0308 0.0308 -0.0004 0.0003 0.0002 0.0003 0.0069 0.0069 42 12 c x 0.0000 0.0000 -0.0010 0.0010 0.0000 -0.0001 0.0000 0.0001 0.0038 0.0038 43 12 c y -0.0041 -0.0041 0.0008 -0.0008 0.0000 -0.0001 0.0000 -0.0001 -0.0025 -0.0025 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 13 h s -0.0003 0.0004 -0.0064 -0.0064 -0.0001 -0.0001 0.0000 -0.0002 0.0000 0.0000 46 14 h s 0.0003 0.0004 0.0064 -0.0064 0.0001 -0.0001 0.0000 -0.0002 0.0000 0.0000 47 15 c s -0.0001 0.0001 -0.0077 -0.0077 -0.0006 -0.0003 0.0010 -0.0014 0.7005 -0.7005 48 15 c s -0.0005 0.0005 -0.0076 -0.0076 -0.0002 -0.0001 0.0001 -0.0002 0.0309 -0.0309 49 15 c x -0.0001 0.0001 -0.0038 -0.0038 0.0000 -0.0001 0.0000 0.0000 0.0009 -0.0009 50 15 c y 0.0003 -0.0003 0.0026 0.0026 0.0001 0.0001 -0.0001 0.0001 -0.0008 0.0008 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 16 c s 0.0001 0.0001 0.0077 -0.0077 0.0006 -0.0003 -0.0010 -0.0014 -0.7005 -0.7005 53 16 c s 0.0005 0.0005 0.0076 -0.0076 0.0002 -0.0001 -0.0001 -0.0002 -0.0309 -0.0309 54 16 c x -0.0001 -0.0001 -0.0038 0.0038 0.0000 0.0001 0.0000 0.0000 0.0009 0.0009 55 16 c y 0.0003 0.0003 0.0026 -0.0026 0.0001 -0.0001 -0.0001 -0.0001 -0.0008 -0.0008 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 17 h s 0.0002 -0.0001 0.0002 0.0002 0.0001 -0.0001 -0.0002 0.0002 -0.0065 0.0065 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3758 0.4142 0.0005 0.2247 0.2580 -0.0100 -0.5235 0.5281 0.2854 45 13 h s 0.1842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2709 0.4174 0.0106 -0.3977 -0.4524 -0.0057 -0.5238 -0.3771 0.1535 52 16 c s 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2709 0.4174 -0.0106 0.3977 -0.4524 -0.0057 0.5238 -0.3771 -0.1535 57 17 h s 0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 429.67 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 429.67 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0009408 -0.0009408 0.0004645 -0.0004645 0.0003666 -0.0003666 -0.0002783 0.0002783 e/y 0.0012063 -0.0012063 -0.0003582 0.0003582 -0.0014727 0.0014727 0.0042123 -0.0042123 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0030079 -0.0030079 0.0000939 -0.0000939 -0.0007257 0.0007257 0.0011438 -0.0011438 e/y -0.0000391 0.0000391 -0.0027580 0.0027580 -0.0017081 0.0017081 0.0004185 -0.0004185 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0031881 -0.0031881 -0.0052189 0.0052189 e/y 0.0010044 -0.0010044 -0.0007643 0.0007643 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 440.69 seconds nserch update npts func gnorm alpha icode 11 11 11 -382.30658770 0.01291460 1.00000 1 previous energy -382.30628673 convergence -0.00030097 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0594653 -2.7082236 0.0000000 0.0009408 0.0012063 0.0000000 2 c 6.0 -0.0594653 2.7082236 0.0000000 -0.0009408 -0.0012063 0.0000000 3 c 6.0 -2.2705821 -1.3760315 0.0000000 0.0004645 -0.0003582 0.0000000 4 c 6.0 2.2705821 1.3760315 0.0000000 -0.0004645 0.0003582 0.0000000 5 c 6.0 -2.3159685 1.2651417 0.0000000 0.0003666 -0.0014727 0.0000000 6 c 6.0 2.3159685 -1.2651417 0.0000000 -0.0003666 0.0014727 0.0000000 7 h 1.0 -4.0780524 -2.3884344 0.0000000 -0.0002783 0.0042123 0.0000000 8 h 1.0 4.0780524 2.3884344 0.0000000 0.0002783 -0.0042123 0.0000000 9 h 1.0 -4.1334563 2.2485755 0.0000000 0.0030079 -0.0000391 0.0000000 10 h 1.0 4.1334563 -2.2485755 0.0000000 -0.0030079 0.0000391 0.0000000 11 c 6.0 -0.0959656 5.5342990 0.0000000 0.0000939 -0.0027580 0.0000000 12 c 6.0 0.0959656 -5.5342990 0.0000000 -0.0000939 0.0027580 0.0000000 13 h 1.0 1.7792778 6.4251594 0.0000000 -0.0007257 -0.0017081 0.0000000 14 h 1.0 -1.7792778 -6.4251594 0.0000000 0.0007257 0.0017081 0.0000000 15 c 6.0 -2.1954329 6.9655622 0.0000000 0.0011438 0.0004185 0.0000000 16 c 6.0 2.1954329 -6.9655622 0.0000000 -0.0011438 -0.0004185 0.0000000 17 h 1.0 -4.0720510 6.1070001 0.0000000 0.0031881 0.0010044 0.0000000 18 h 1.0 4.0720510 -6.1070001 0.0000000 -0.0031881 -0.0010044 0.0000000 19 h 1.0 -2.1980816 9.0349073 0.0000000 -0.0052189 -0.0007643 0.0000000 20 h 1.0 2.1980816 -9.0349073 0.0000000 0.0052189 0.0007643 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0052189 ( tolg = 0.0010000 ) previous largest component 0.0047901 ======================================================================================================== commence scf/gradient treatment at 440.69 seconds search 12 ******************* point 12 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0709888 -2.7110657 0.0000000 6.00 c -0.0709888 2.7110657 0.0000000 6.00 c -2.2569059 -1.3810858 0.0000000 6.00 c 2.2569059 1.3810858 0.0000000 6.00 c -2.3203044 1.2618961 0.0000000 6.00 c 2.3203044 -1.2618961 0.0000000 6.00 c -4.0608485 -2.4023015 0.0000000 1.00 h 4.0608485 2.4023015 0.0000000 1.00 h -4.1467093 2.2374878 0.0000000 1.00 h 4.1467093 -2.2374878 0.0000000 1.00 h -0.1047176 5.5362624 0.0000000 6.00 c 0.1047176 -5.5362624 0.0000000 6.00 c 1.7658073 6.4220331 0.0000000 1.00 h -1.7658073 -6.4220331 0.0000000 1.00 h -2.1936115 6.9800384 0.0000000 6.00 c 2.1936115 -6.9800384 0.0000000 6.00 c -4.0832121 6.1413935 0.0000000 1.00 h 4.0832121 -6.1413935 0.0000000 1.00 h -2.1736395 9.0544635 0.0000000 1.00 h 2.1736395 -9.0544635 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6810335 1--6 2.6757267 1-12 2.8253980 2--4 2.6810335 2--5 2.6757267 2-11 2.8253980 3--5 2.6437421 (1.4187419) (1.4159337) (1.4951363) (1.4187419) (1.4159337) (1.4951363) (1.3990082) 3--7 2.0729424 4--6 2.6437421 4--8 2.0729424 5--9 2.0706361 6-10 2.0706361 11-13 2.0696505 11-15 2.5392847 (1.0969540) (1.3990082) (1.0969540) (1.0957335) (1.0957335) (1.0952120) (1.3437317) 12-14 2.0696505 12-16 2.5392847 15-17 2.0673451 15-19 2.0745212 16-18 2.0673451 16-20 2.0745212 (1.0952120) (1.3437317) (1.0939920) (1.0977894) (1.0939920) (1.0977894) =========== bond angles =========== 1--3--5 121.114442 1--3--7 120.745382 1--6--4 121.418404 1--6-10 119.098146 1-12-14 114.655489 1-12-16 125.334975 2--4--6 121.114442 2--4--8 120.745382 2--5--3 121.418404 2--5--9 119.098146 2-11-13 114.655489 2-11-15 125.334975 3--1--6 117.467154 3--1-12 120.424321 3--5--9 119.483450 4--2--5 117.467154 4--2-11 120.424321 4--6-10 119.483450 5--2-11 122.108525 5--3--7 118.140176 6--1-12 122.108525 6--4--8 118.140176 11-15-17 121.416357 11-15-19 124.099367 12-16-18 121.416357 12-16-20 124.099367 13-11-15 120.009537 14-12-16 120.009537 17-15-19 114.484276 18-16-20 114.484276 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 440.70 seconds end of 2-electron integral evaluation at 440.93 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.409862350123 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30683099 -829.71669334 -829.71669334 0.00129412 1.000 1.000 0.000000000 2 2 -382.30688164 -829.71674399 -0.00005065 0.00062239 1.000 1.000 0.000000000 3 3 -382.30689571 -829.71675806 -0.00001407 0.00035902 1.000 0.000 0.000000000 4 0 -382.30690038 -829.71676273 -0.00000467 0.00018996 0.000 0.000 0.000000050 5 1 -382.30690253 -829.71676488 -0.00000215 0.00003391 0.000 0.000 0.000000001 6 2 -382.30690255 -829.71676490 -0.00000002 0.00000897 0.000 0.000 0.000000000 7 3 -382.30690256 -829.71676491 0.00000000 0.00000379 0.000 0.000 0.000000000 8 4 -382.30690256 -829.71676491 0.00000000 0.00000111 0.000 0.000 0.000000000 9 5 -382.30690256 -829.71676491 0.00000000 0.00000010 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 9 cycles at 462.78 seconds -------------- number of quadrature points 110039 integrated electron count 69.9998675331 relative error -0.19E-05 XC energy -46.7987389962 electronic energy -829.7167649055 nuclear energy 447.4098623501 total energy -382.3069025554 convergence on density 0.0000002411 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0012941 ( 23 57) (*) 0.0012941 ( 23 57) 2 0.0006224 ( 23 57) (*) 0.0006224 ( 23 57) 3 0.0003590 ( 24 52) (*) 0.0003590 ( 24 52) 4 0.0002238 ( 24 52) 0.0001900 ( 24 52) (*) 5 0.0000136 ( 26 60) 0.0000339 ( 33 39) (*) 6 0.0000036 ( 35 38) 0.0000090 ( 33 39) (*) 7 0.0000014 ( 35 40) 0.0000038 ( 35 40) (*) 8 0.0000004 ( 23 43) 0.0000011 ( 32 38) (*) 9 0.0000001 ( 35 40) 0.0000001 ( 35 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02037879 -272.6710 2.0000 2 1 -10.02033247 -272.6698 2.0000 3 3 -10.00888139 -272.3582 2.0000 4 1 -10.00888021 -272.3581 2.0000 5 3 -10.00633060 -272.2888 2.0000 6 1 -10.00630561 -272.2881 2.0000 7 3 -10.00526027 -272.2596 2.0000 8 1 -10.00513861 -272.2563 2.0000 9 3 -9.99264403 -271.9163 2.0000 10 1 -9.99264394 -271.9163 2.0000 11 1 -0.81163980 -22.0861 2.0000 12 3 -0.75580114 -20.5666 2.0000 13 1 -0.71873541 -19.5580 2.0000 14 3 -0.70077775 -19.0693 2.0000 15 3 -0.66707302 -18.1522 2.0000 16 1 -0.58923284 -16.0340 2.0000 17 1 -0.56002456 -15.2392 2.0000 18 3 -0.53487930 -14.5549 2.0000 19 1 -0.51170717 -13.9244 2.0000 20 1 -0.45886445 -12.4865 2.0000 21 3 -0.43946556 -11.9586 2.0000 22 3 -0.41173412 -11.2040 2.0000 23 1 -0.39758225 -10.8189 2.0000 24 3 -0.39753492 -10.8176 2.0000 25 3 -0.37355852 -10.1651 2.0000 26 3 -0.35372084 -9.6253 2.0000 27 1 -0.34678071 -9.4365 2.0000 28 2 -0.32616036 -8.8754 2.0000 29 3 -0.31112923 -8.4663 2.0000 30 1 -0.29467240 -8.0185 2.0000 31 1 -0.28620495 -7.7881 2.0000 32 4 -0.26481725 -7.2061 2.0000 33 2 -0.21298674 -5.7957 2.0000 34 4 -0.19537876 -5.3166 2.0000 35 4 -0.15342884 -4.1751 2.0000 36 2 0.03772024 1.0264 0.0000 37 2 0.09139800 2.4871 0.0000 38 4 0.11020421 2.9988 0.0000 39 2 0.18256537 4.9679 0.0000 40 4 0.27485717 7.4793 0.0000 41 1 0.33354205 9.0762 0.0000 42 3 0.33937069 9.2348 0.0000 43 1 0.37869246 10.3048 0.0000 44 3 0.38140017 10.3785 0.0000 45 1 0.41511487 11.2960 0.0000 46 3 0.41585768 11.3162 0.0000 47 3 0.42518266 11.5699 0.0000 48 1 0.44369414 12.0736 0.0000 49 3 0.46211253 12.5748 0.0000 50 1 0.48594045 13.2232 0.0000 51 1 0.52960131 14.4113 0.0000 52 3 0.55041435 14.9777 0.0000 53 1 0.57937903 15.7659 0.0000 54 3 0.60431894 16.4445 0.0000 55 3 0.62455504 16.9952 0.0000 56 1 0.64693485 17.6042 0.0000 57 1 0.68020868 18.5096 0.0000 58 3 0.72237299 19.6570 0.0000 59 1 0.78539180 21.3718 0.0000 60 3 0.80005452 21.7708 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02037879 -272.6710 1 2.000000 1 bu 2 2 - 2 1 ag -10.02033247 -272.6698 1 2.000000 1 ag 3 3 - 4 1 e? -10.00888139 -272.3582 2 4.000000 2 ag 2 bu 4 5 - 5 3 bu -10.00633060 -272.2888 1 2.000000 3 bu 5 6 - 6 3 ag -10.00630561 -272.2881 1 2.000000 3 ag 6 7 - 7 4 bu -10.00526027 -272.2596 1 2.000000 4 bu 7 8 - 8 4 ag -10.00513861 -272.2563 1 2.000000 4 ag 8 9 - 10 2 e? -9.99264403 -271.9163 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81163980 -22.0861 1 2.000000 6 ag 10 12 - 12 6 bu -0.75580114 -20.5666 1 2.000000 6 bu 11 13 - 13 7 ag -0.71873541 -19.5580 1 2.000000 7 ag 12 14 - 14 7 bu -0.70077775 -19.0693 1 2.000000 7 bu 13 15 - 15 8 bu -0.66707302 -18.1522 1 2.000000 8 bu 14 16 - 16 8 ag -0.58923284 -16.0340 1 2.000000 8 ag 15 17 - 17 9 ag -0.56002456 -15.2392 1 2.000000 9 ag 16 18 - 18 9 bu -0.53487930 -14.5549 1 2.000000 9 bu 17 19 - 19 10 ag -0.51170717 -13.9244 1 2.000000 10 ag 18 20 - 20 11 ag -0.45886445 -12.4865 1 2.000000 11 ag 19 21 - 21 10 bu -0.43946556 -11.9586 1 2.000000 10 bu 20 22 - 22 11 bu -0.41173412 -11.2040 1 2.000000 11 bu 21 23 - 23 12 ag -0.39758225 -10.8189 1 2.000000 12 ag 22 24 - 24 12 bu -0.39753492 -10.8176 1 2.000000 12 bu 23 25 - 25 13 bu -0.37355852 -10.1651 1 2.000000 13 bu 24 26 - 26 14 bu -0.35372084 -9.6253 1 2.000000 14 bu 25 27 - 27 13 ag -0.34678071 -9.4365 1 2.000000 13 ag 26 28 - 28 1 au -0.32616036 -8.8754 1 2.000000 1 au 27 29 - 29 15 bu -0.31112923 -8.4663 1 2.000000 15 bu 28 30 - 30 14 ag -0.29467240 -8.0185 1 2.000000 14 ag 29 31 - 31 15 ag -0.28620495 -7.7881 1 2.000000 15 ag 30 32 - 32 1 bg -0.26481725 -7.2061 1 2.000000 1 bg 31 33 - 33 2 au -0.21298674 -5.7957 1 2.000000 2 au 32 34 - 34 2 bg -0.19537876 -5.3166 1 2.000000 2 bg 33 35 - 35 3 bg -0.15342884 -4.1751 1 2.000000 3 bg 34 36 - 36 3 au 0.03772024 1.0264 1 0.000000 3 au 35 37 - 37 4 au 0.09139800 2.4871 1 0.000000 4 au 36 38 - 38 4 bg 0.11020421 2.9988 1 0.000000 4 bg 37 39 - 39 5 au 0.18256537 4.9679 1 0.000000 5 au 38 40 - 40 5 bg 0.27485717 7.4793 1 0.000000 5 bg 39 41 - 41 16 ag 0.33354205 9.0762 1 0.000000 16 ag 40 42 - 42 16 bu 0.33937069 9.2348 1 0.000000 16 bu 41 43 - 43 17 ag 0.37869246 10.3048 1 0.000000 17 ag 42 44 - 44 17 bu 0.38140017 10.3785 1 0.000000 17 bu 43 45 - 45 18 ag 0.41511487 11.2960 1 0.000000 18 ag 44 46 - 46 18 bu 0.41585768 11.3162 1 0.000000 18 bu 45 47 - 47 19 bu 0.42518266 11.5699 1 0.000000 19 bu 46 48 - 48 19 ag 0.44369414 12.0736 1 0.000000 19 ag 47 49 - 49 20 bu 0.46211253 12.5748 1 0.000000 20 bu 48 50 - 50 20 ag 0.48594045 13.2232 1 0.000000 20 ag 49 51 - 51 21 ag 0.52960131 14.4113 1 0.000000 21 ag 50 52 - 52 21 bu 0.55041435 14.9777 1 0.000000 21 bu 51 53 - 53 22 ag 0.57937903 15.7659 1 0.000000 22 ag 52 54 - 54 22 bu 0.60431894 16.4445 1 0.000000 22 bu 53 55 - 55 23 bu 0.62455504 16.9952 1 0.000000 23 bu 54 56 - 56 23 ag 0.64693485 17.6042 1 0.000000 23 ag 55 57 - 57 24 ag 0.68020868 18.5096 1 0.000000 24 ag 56 58 - 58 24 bu 0.72237299 19.6570 1 0.000000 24 bu 57 59 - 59 25 ag 0.78539180 21.3718 1 0.000000 25 ag 58 60 - 60 25 bu 0.80005452 21.7708 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0204 -10.0203 -10.0089 -10.0089 -10.0063 -10.0063 -10.0053 -10.0051 -9.9926 -9.9926 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6993 -0.6993 -0.0297 0.0299 0.0238 -0.0122 -0.0114 -0.0242 -0.0003 -0.0003 2 1 c s 0.0317 -0.0315 0.0042 -0.0041 -0.0074 0.0031 0.0039 0.0070 -0.0002 -0.0002 3 1 c x -0.0001 0.0001 0.0002 -0.0002 0.0025 -0.0048 0.0046 0.0021 0.0000 0.0000 4 1 c y 0.0009 -0.0007 -0.0042 0.0042 -0.0029 0.0011 0.0017 0.0029 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6993 -0.6993 0.0297 0.0299 -0.0238 -0.0122 0.0114 -0.0242 0.0003 -0.0003 7 2 c s -0.0317 -0.0315 -0.0042 -0.0041 0.0074 0.0031 -0.0039 0.0070 0.0002 -0.0002 8 2 c x -0.0001 -0.0001 0.0002 0.0002 0.0025 0.0048 0.0046 -0.0021 0.0000 0.0000 9 2 c y 0.0009 0.0007 -0.0042 -0.0042 -0.0029 -0.0011 0.0017 -0.0029 0.0000 0.0000 10 2 c z 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.1565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3498 0.0176 -0.0098 0.3864 0.4408 0.0278 0.0219 -0.5003 -0.5447 11 3 c s -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1293 0.1803 0.4660 -0.2123 -0.2364 -0.5814 0.2377 0.1678 -0.4661 16 4 c s -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1293 0.1803 -0.4660 0.2123 -0.2364 -0.5814 -0.2377 0.1678 0.4661 21 5 c s 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1354 0.1758 0.4550 0.2328 -0.2711 0.5562 -0.2305 0.2023 0.4694 26 6 c s 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1354 0.1758 -0.4550 -0.2328 -0.2711 0.5562 0.2305 0.2023 -0.4694 31 7 h s -0.2576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3755 -0.4143 -0.0015 -0.2257 0.2586 -0.0084 0.5234 0.5279 0.2857 40 12 c s -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3755 -0.4143 0.0015 0.2257 0.2586 -0.0084 -0.5234 0.5279 -0.2857 45 13 h s -0.1832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2702 -0.4173 0.0092 -0.3977 -0.4526 -0.0071 -0.5242 -0.3771 -0.1537 52 16 c s -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2702 -0.4173 -0.0092 0.3977 -0.4526 -0.0071 0.5242 -0.3771 0.1537 57 17 h s -0.1209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 462.79 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 462.79 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0006930 -0.0006930 0.0037467 -0.0037467 0.0023837 -0.0023837 -0.0005855 0.0005855 e/y 0.0014207 -0.0014207 -0.0008749 0.0008749 -0.0007276 0.0007276 0.0038250 -0.0038250 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0015288 -0.0015288 0.0014770 -0.0014770 -0.0033691 0.0033691 0.0034732 -0.0034732 e/y 0.0008093 -0.0008093 -0.0015972 0.0015972 -0.0025900 0.0025900 -0.0015685 0.0015685 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0017347 -0.0017347 -0.0049270 0.0049270 e/y 0.0007086 -0.0007086 0.0014245 -0.0014245 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 473.80 seconds nserch update npts func gnorm alpha icode 12 12 12 -382.30690256 0.01473843 1.00000 1 previous energy -382.30658770 convergence -0.00031486 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0709888 -2.7110657 0.0000000 0.0006930 0.0014207 0.0000000 2 c 6.0 -0.0709888 2.7110657 0.0000000 -0.0006930 -0.0014207 0.0000000 3 c 6.0 -2.2569059 -1.3810858 0.0000000 0.0037467 -0.0008749 0.0000000 4 c 6.0 2.2569059 1.3810858 0.0000000 -0.0037467 0.0008749 0.0000000 5 c 6.0 -2.3203044 1.2618961 0.0000000 0.0023837 -0.0007276 0.0000000 6 c 6.0 2.3203044 -1.2618961 0.0000000 -0.0023837 0.0007276 0.0000000 7 h 1.0 -4.0608485 -2.4023015 0.0000000 -0.0005855 0.0038250 0.0000000 8 h 1.0 4.0608485 2.4023015 0.0000000 0.0005855 -0.0038250 0.0000000 9 h 1.0 -4.1467093 2.2374878 0.0000000 0.0015288 0.0008093 0.0000000 10 h 1.0 4.1467093 -2.2374878 0.0000000 -0.0015288 -0.0008093 0.0000000 11 c 6.0 -0.1047176 5.5362624 0.0000000 0.0014770 -0.0015972 0.0000000 12 c 6.0 0.1047176 -5.5362624 0.0000000 -0.0014770 0.0015972 0.0000000 13 h 1.0 1.7658073 6.4220331 0.0000000 -0.0033691 -0.0025900 0.0000000 14 h 1.0 -1.7658073 -6.4220331 0.0000000 0.0033691 0.0025900 0.0000000 15 c 6.0 -2.1936115 6.9800384 0.0000000 0.0034732 -0.0015685 0.0000000 16 c 6.0 2.1936115 -6.9800384 0.0000000 -0.0034732 0.0015685 0.0000000 17 h 1.0 -4.0832121 6.1413935 0.0000000 0.0017347 0.0007086 0.0000000 18 h 1.0 4.0832121 -6.1413935 0.0000000 -0.0017347 -0.0007086 0.0000000 19 h 1.0 -2.1736395 9.0544635 0.0000000 -0.0049270 0.0014245 0.0000000 20 h 1.0 2.1736395 -9.0544635 0.0000000 0.0049270 -0.0014245 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0049270 ( tolg = 0.0010000 ) previous largest component 0.0052189 ======================================================================================================== commence scf/gradient treatment at 473.80 seconds search 13 ******************* point 13 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0850124 -2.7158640 0.0000000 6.00 c -0.0850124 2.7158640 0.0000000 6.00 c -2.2426292 -1.3872865 0.0000000 6.00 c 2.2426292 1.3872865 0.0000000 6.00 c -2.3283681 1.2590346 0.0000000 6.00 c 2.3283681 -1.2590346 0.0000000 6.00 c -4.0379841 -2.4265981 0.0000000 1.00 h 4.0379841 2.4265981 0.0000000 1.00 h -4.1670215 2.2220999 0.0000000 1.00 h 4.1670215 -2.2220999 0.0000000 1.00 h -0.1173628 5.5419721 0.0000000 6.00 c 0.1173628 -5.5419721 0.0000000 6.00 c 1.7518138 6.4214355 0.0000000 1.00 h -1.7518138 -6.4214355 0.0000000 1.00 h -2.1952664 7.0001521 0.0000000 6.00 c 2.1952664 -7.0001521 0.0000000 6.00 c -4.1009315 6.1854757 0.0000000 1.00 h 4.1009315 -6.1854757 0.0000000 1.00 h -2.1341988 9.0789687 0.0000000 1.00 h 2.1341988 -9.0789687 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6801183 1--6 2.6748825 1-12 2.8262932 2--4 2.6801183 2--5 2.6748825 2-11 2.8262932 3--5 2.6477096 (1.4182576) (1.4154870) (1.4956101) (1.4182576) (1.4154870) (1.4956101) (1.4011077) 3--7 2.0744801 4--6 2.6477096 4--8 2.0744801 5--9 2.0756062 6-10 2.0756062 11-13 2.0657388 11-15 2.5384981 (1.0977677) (1.4011077) (1.0977677) (1.0983636) (1.0983636) (1.0931420) (1.3433155) 12-14 2.0657388 12-16 2.5384981 15-17 2.0725002 15-19 2.0797134 16-18 2.0725002 16-20 2.0797134 (1.0931420) (1.3433155) (1.0967200) (1.1005370) (1.0967200) (1.1005370) =========== bond angles =========== 1--3--5 121.572667 1--3--7 120.216937 1--6--4 121.143898 1--6-10 119.355383 1-12-14 114.541550 1-12-16 125.715298 2--4--6 121.572667 2--4--8 120.216937 2--5--3 121.143898 2--5--9 119.355383 2-11-13 114.541550 2-11-15 125.715298 3--1--6 117.283435 3--1-12 120.372809 3--5--9 119.500719 4--2--5 117.283435 4--2-11 120.372809 4--6-10 119.500719 5--2-11 122.343757 5--3--7 118.210396 6--1-12 122.343757 6--4--8 118.210396 11-15-17 121.793709 11-15-19 123.376820 12-16-18 121.793709 12-16-20 123.376820 13-11-15 119.743152 14-12-16 119.743152 17-15-19 114.829471 18-16-20 114.829471 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 -180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 473.82 seconds end of 2-electron integral evaluation at 474.05 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 447.007343355406 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30718076 -829.31452412 -829.31452412 0.00168477 1.000 1.000 0.000000000 2 2 -382.30726936 -829.31461271 -0.00008859 0.00082383 1.000 1.000 0.000000000 3 3 -382.30729460 -829.31463796 -0.00002525 0.00045709 1.000 0.000 0.000000000 4 0 -382.30730302 -829.31464637 -0.00000842 0.00024566 0.000 0.000 0.000000085 5 1 -382.30730697 -829.31465033 -0.00000395 0.00002002 0.000 0.000 0.000000003 6 2 -382.30730699 -829.31465035 -0.00000002 0.00000826 0.000 0.000 0.000000000 7 3 -382.30730699 -829.31465035 0.00000000 0.00000419 0.000 0.000 0.000000000 8 4 -382.30730699 -829.31465035 0.00000000 0.00000081 0.000 0.000 0.000000000 9 5 -382.30730699 -829.31465035 0.00000000 0.00000032 0.000 0.000 0.000000000 10 6 -382.30730699 -829.31465035 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 498.30 seconds -------------- number of quadrature points 110078 integrated electron count 69.9998633476 relative error -0.20E-05 XC energy -46.7949292850 electronic energy -829.3146503483 nuclear energy 447.0073433554 total energy -382.3073069929 convergence on density 0.0000000870 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0016848 ( 23 57) (*) 0.0016848 ( 23 57) 2 0.0008238 ( 24 57) (*) 0.0008238 ( 24 57) 3 0.0004571 ( 23 52) (*) 0.0004571 ( 23 52) 4 0.0002854 ( 23 52) 0.0002457 ( 23 52) (*) 5 0.0000167 ( 24 43) 0.0000200 ( 33 39) (*) 6 0.0000037 ( 34 40) 0.0000083 ( 33 39) (*) 7 0.0000020 ( 28 37) 0.0000042 ( 28 37) (*) 8 0.0000005 ( 24 43) 0.0000008 ( 33 39) (*) 9 0.0000002 ( 23 52) 0.0000003 ( 33 39) (*) 10 0.0000000 ( 35 38) 0.0000000 ( 35 38) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02039340 -272.6714 2.0000 2 1 -10.02034841 -272.6702 2.0000 3 3 -10.00878087 -272.3554 2.0000 4 1 -10.00877972 -272.3554 2.0000 5 3 -10.00614388 -272.2837 2.0000 6 1 -10.00613945 -272.2836 2.0000 7 3 -10.00543209 -272.2643 2.0000 8 1 -10.00528842 -272.2604 2.0000 9 3 -9.99298128 -271.9255 2.0000 10 1 -9.99298120 -271.9255 2.0000 11 1 -0.81133822 -22.0779 2.0000 12 3 -0.75569072 -20.5636 2.0000 13 1 -0.71874003 -19.5581 2.0000 14 3 -0.69981701 -19.0432 2.0000 15 3 -0.66764852 -18.1678 2.0000 16 1 -0.58885482 -16.0237 2.0000 17 1 -0.55960060 -15.2277 2.0000 18 3 -0.53429682 -14.5391 2.0000 19 1 -0.51121982 -13.9111 2.0000 20 1 -0.45858892 -12.4790 2.0000 21 3 -0.43938472 -11.9564 2.0000 22 3 -0.41103200 -11.1849 2.0000 23 3 -0.39754549 -10.8179 2.0000 24 1 -0.39711884 -10.8063 2.0000 25 3 -0.37249327 -10.1362 2.0000 26 3 -0.35367953 -9.6242 2.0000 27 1 -0.34678746 -9.4367 2.0000 28 2 -0.32593862 -8.8693 2.0000 29 3 -0.31133083 -8.4718 2.0000 30 1 -0.29462692 -8.0173 2.0000 31 1 -0.28580731 -7.7773 2.0000 32 4 -0.26485802 -7.2072 2.0000 33 2 -0.21306304 -5.7978 2.0000 34 4 -0.19469743 -5.2980 2.0000 35 4 -0.15385470 -4.1866 2.0000 36 2 0.03793318 1.0322 0.0000 37 2 0.09109652 2.4789 0.0000 38 4 0.11025777 3.0003 0.0000 39 2 0.18275479 4.9731 0.0000 40 4 0.27479134 7.4775 0.0000 41 1 0.33185699 9.0304 0.0000 42 3 0.33930462 9.2330 0.0000 43 1 0.37958430 10.3291 0.0000 44 3 0.38021580 10.3463 0.0000 45 1 0.41316531 11.2429 0.0000 46 3 0.41462872 11.2827 0.0000 47 3 0.42602326 11.5928 0.0000 48 1 0.44431740 12.0906 0.0000 49 3 0.45845440 12.4753 0.0000 50 1 0.48155601 13.1039 0.0000 51 1 0.53122477 14.4555 0.0000 52 3 0.54848641 14.9252 0.0000 53 1 0.57702768 15.7019 0.0000 54 3 0.60334452 16.4180 0.0000 55 3 0.62512888 17.0108 0.0000 56 1 0.64405887 17.5259 0.0000 57 1 0.68141799 18.5425 0.0000 58 3 0.72160989 19.6362 0.0000 59 1 0.78499196 21.3609 0.0000 60 3 0.79914934 21.7462 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02039340 -272.6714 1 2.000000 1 bu 2 2 - 2 1 ag -10.02034841 -272.6702 1 2.000000 1 ag 3 3 - 4 1 e? -10.00878087 -272.3554 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00614388 -272.2837 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00543209 -272.2643 1 2.000000 4 bu 6 8 - 8 4 ag -10.00528842 -272.2604 1 2.000000 4 ag 7 9 - 10 3 e? -9.99298128 -271.9255 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.81133822 -22.0779 1 2.000000 6 ag 9 12 - 12 6 bu -0.75569072 -20.5636 1 2.000000 6 bu 10 13 - 13 7 ag -0.71874003 -19.5581 1 2.000000 7 ag 11 14 - 14 7 bu -0.69981701 -19.0432 1 2.000000 7 bu 12 15 - 15 8 bu -0.66764852 -18.1678 1 2.000000 8 bu 13 16 - 16 8 ag -0.58885482 -16.0237 1 2.000000 8 ag 14 17 - 17 9 ag -0.55960060 -15.2277 1 2.000000 9 ag 15 18 - 18 9 bu -0.53429682 -14.5391 1 2.000000 9 bu 16 19 - 19 10 ag -0.51121982 -13.9111 1 2.000000 10 ag 17 20 - 20 11 ag -0.45858892 -12.4790 1 2.000000 11 ag 18 21 - 21 10 bu -0.43938472 -11.9564 1 2.000000 10 bu 19 22 - 22 11 bu -0.41103200 -11.1849 1 2.000000 11 bu 20 23 - 23 12 bu -0.39754549 -10.8179 1 2.000000 12 bu 21 24 - 24 12 ag -0.39711884 -10.8063 1 2.000000 12 ag 22 25 - 25 13 bu -0.37249327 -10.1362 1 2.000000 13 bu 23 26 - 26 14 bu -0.35367953 -9.6242 1 2.000000 14 bu 24 27 - 27 13 ag -0.34678746 -9.4367 1 2.000000 13 ag 25 28 - 28 1 au -0.32593862 -8.8693 1 2.000000 1 au 26 29 - 29 15 bu -0.31133083 -8.4718 1 2.000000 15 bu 27 30 - 30 14 ag -0.29462692 -8.0173 1 2.000000 14 ag 28 31 - 31 15 ag -0.28580731 -7.7773 1 2.000000 15 ag 29 32 - 32 1 bg -0.26485802 -7.2072 1 2.000000 1 bg 30 33 - 33 2 au -0.21306304 -5.7978 1 2.000000 2 au 31 34 - 34 2 bg -0.19469743 -5.2980 1 2.000000 2 bg 32 35 - 35 3 bg -0.15385470 -4.1866 1 2.000000 3 bg 33 36 - 36 3 au 0.03793318 1.0322 1 0.000000 3 au 34 37 - 37 4 au 0.09109652 2.4789 1 0.000000 4 au 35 38 - 38 4 bg 0.11025777 3.0003 1 0.000000 4 bg 36 39 - 39 5 au 0.18275479 4.9731 1 0.000000 5 au 37 40 - 40 5 bg 0.27479134 7.4775 1 0.000000 5 bg 38 41 - 41 16 ag 0.33185699 9.0304 1 0.000000 16 ag 39 42 - 42 16 bu 0.33930462 9.2330 1 0.000000 16 bu 40 43 - 43 17 ag 0.37958430 10.3291 1 0.000000 17 ag 41 44 - 44 17 bu 0.38021580 10.3463 1 0.000000 17 bu 42 45 - 45 18 ag 0.41316531 11.2429 1 0.000000 18 ag 43 46 - 46 18 bu 0.41462872 11.2827 1 0.000000 18 bu 44 47 - 47 19 bu 0.42602326 11.5928 1 0.000000 19 bu 45 48 - 48 19 ag 0.44431740 12.0906 1 0.000000 19 ag 46 49 - 49 20 bu 0.45845440 12.4753 1 0.000000 20 bu 47 50 - 50 20 ag 0.48155601 13.1039 1 0.000000 20 ag 48 51 - 51 21 ag 0.53122477 14.4555 1 0.000000 21 ag 49 52 - 52 21 bu 0.54848641 14.9252 1 0.000000 21 bu 50 53 - 53 22 ag 0.57702768 15.7019 1 0.000000 22 ag 51 54 - 54 22 bu 0.60334452 16.4180 1 0.000000 22 bu 52 55 - 55 23 bu 0.62512888 17.0108 1 0.000000 23 bu 53 56 - 56 23 ag 0.64405887 17.5259 1 0.000000 23 ag 54 57 - 57 24 ag 0.68141799 18.5425 1 0.000000 24 ag 55 58 - 58 24 bu 0.72160989 19.6362 1 0.000000 24 bu 56 59 - 59 25 ag 0.78499196 21.3609 1 0.000000 25 ag 57 60 - 60 25 bu 0.79914934 21.7462 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. 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-0.2003 0.2129 -0.1550 0.0000 -0.0478 -0.2475 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2969 0.0000 0.0000 21 5 c s -0.0392 -0.0482 0.0139 -0.0197 0.0192 -0.0071 -0.0057 0.0000 -0.0130 -0.0088 22 5 c s 0.1277 0.1670 -0.0429 0.0726 -0.0609 0.0200 0.0188 0.0000 0.0440 0.0235 23 5 c x -0.0660 -0.1493 -0.2419 -0.0640 -0.2189 -0.0302 -0.0314 0.0000 0.1462 0.1340 24 5 c y -0.1292 0.1399 -0.0911 0.1171 0.1841 -0.2142 -0.1533 0.0000 0.0296 -0.2117 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2968 0.0000 0.0000 26 6 c s 0.0392 0.0482 -0.0139 -0.0197 -0.0192 0.0071 -0.0057 0.0000 0.0130 -0.0088 27 6 c s -0.1277 -0.1670 0.0429 0.0726 0.0609 -0.0200 0.0188 0.0000 -0.0440 0.0235 28 6 c x -0.0660 -0.1493 -0.2419 0.0640 -0.2189 -0.0302 0.0314 0.0000 0.1462 -0.1340 29 6 c y -0.1292 0.1399 -0.0911 -0.1171 0.1841 -0.2142 0.1533 0.0000 0.0296 0.2117 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2968 0.0000 0.0000 31 7 h s -0.0793 -0.2366 -0.0254 -0.0137 0.2529 -0.0179 -0.1545 0.0000 0.0422 0.0270 32 8 h s 0.0793 0.2366 0.0254 -0.0137 -0.2529 0.0179 -0.1545 0.0000 -0.0422 0.0270 33 9 h s 0.0453 0.2333 0.1425 0.1128 0.2116 -0.0509 0.0051 0.0000 -0.0598 -0.2465 34 10 h s -0.0453 -0.2333 -0.1425 0.1128 -0.2116 0.0509 0.0051 0.0000 0.0598 -0.2465 35 11 c s 0.0170 -0.0136 -0.0021 0.0253 -0.0019 -0.0014 -0.0165 0.0000 0.0032 -0.0198 36 11 c s -0.0506 0.0365 0.0131 -0.0718 0.0039 -0.0107 0.0682 0.0000 -0.0092 0.0826 37 11 c x 0.1995 -0.0460 0.0842 0.2746 -0.0069 -0.2348 0.2077 0.0000 0.1736 0.0127 38 11 c y 0.1386 0.1258 -0.1743 -0.0265 0.0867 0.1304 -0.0407 0.0000 0.2053 -0.2481 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1737 0.0000 0.0000 40 12 c s -0.0170 0.0136 0.0021 0.0253 0.0019 0.0014 -0.0165 0.0000 -0.0032 -0.0198 41 12 c s 0.0506 -0.0365 -0.0131 -0.0718 -0.0039 0.0107 0.0682 0.0000 0.0092 0.0826 42 12 c x 0.1995 -0.0460 0.0842 -0.2746 -0.0069 -0.2348 -0.2077 0.0000 0.1736 -0.0127 43 12 c y 0.1386 0.1258 -0.1743 0.0265 0.0867 0.1304 0.0407 0.0000 0.2053 0.2481 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1737 0.0000 0.0000 45 13 h s 0.1563 0.0416 0.0123 0.1563 0.0156 -0.1454 0.1892 0.0000 0.2537 -0.0612 46 14 h s -0.1563 -0.0416 -0.0123 0.1563 -0.0156 0.1454 0.1892 0.0000 -0.2537 -0.0612 47 15 c s -0.0100 0.0120 0.0028 0.0054 0.0038 -0.0209 0.0100 0.0000 0.0031 0.0081 48 15 c s 0.0387 -0.0497 0.0016 -0.0022 -0.0176 0.0580 -0.0259 0.0000 -0.0125 -0.0205 49 15 c x 0.0261 0.1058 -0.2354 -0.1019 0.0865 0.1645 -0.2743 0.0000 -0.1688 -0.0662 50 15 c y 0.2310 -0.0944 -0.0895 0.3218 0.0116 -0.2131 -0.1348 0.0000 -0.1841 0.1274 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0925 0.0000 0.0000 52 16 c s 0.0100 -0.0120 -0.0028 0.0054 -0.0038 0.0209 0.0100 0.0000 -0.0031 0.0081 53 16 c s -0.0387 0.0497 -0.0016 -0.0022 0.0176 -0.0580 -0.0259 0.0000 0.0125 -0.0205 54 16 c x 0.0261 0.1058 -0.2354 0.1019 0.0865 0.1645 0.2743 0.0000 -0.1688 0.0662 55 16 c y 0.2310 -0.0944 -0.0895 -0.3218 0.0116 -0.2131 0.1348 0.0000 -0.1841 -0.1274 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0925 0.0000 0.0000 57 17 h s -0.0647 -0.0445 0.2136 -0.0153 -0.0579 -0.0425 0.2736 0.0000 0.2384 -0.0482 58 18 h s 0.0647 0.0445 -0.2136 -0.0153 0.0579 0.0425 0.2736 0.0000 -0.2384 -0.0482 59 19 h s 0.1830 -0.0928 -0.0807 0.2566 0.0043 -0.1612 -0.1554 0.0000 -0.2146 0.1299 60 20 h s -0.1830 0.0928 0.0807 0.2566 -0.0043 0.1612 -0.1554 0.0000 0.2146 0.1299 -0.2858 -0.2649 -0.2131 -0.1947 -0.1539 0.0379 0.0911 0.1103 0.1828 0.2748 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.2651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.1591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 -0.3499 0.0182 -0.0083 0.3859 -0.4404 0.0282 -0.0227 0.5005 -0.5450 6 2 c s -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.1591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 0.3499 0.0182 0.0083 -0.3859 -0.4404 0.0282 0.0227 0.5005 0.5450 11 3 c s -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 -0.1291 0.1800 -0.4652 0.2147 0.2353 -0.5813 0.2380 -0.1693 0.4656 16 4 c s -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1291 0.1800 0.4652 -0.2147 0.2353 -0.5813 -0.2380 -0.1693 -0.4656 21 5 c s 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1360 0.1758 -0.4563 -0.2305 0.2728 0.5558 -0.2304 -0.2014 -0.4689 26 6 c s 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1360 0.1758 0.4563 0.2305 0.2728 0.5558 0.2304 -0.2014 0.4689 31 7 h s -0.2589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3754 -0.4143 0.0030 0.2262 -0.2590 -0.0065 0.5230 -0.5277 -0.2861 40 12 c s -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3754 -0.4143 -0.0030 -0.2262 -0.2590 -0.0065 -0.5230 -0.5277 0.2861 45 13 h s -0.1821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2699 -0.4173 -0.0072 0.3975 0.4524 -0.0087 -0.5245 0.3773 0.1542 52 16 c s -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2699 -0.4173 0.0072 -0.3975 0.4524 -0.0087 0.5245 0.3773 -0.1542 57 17 h s -0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 498.30 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 498.30 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0000103 -0.0000103 0.0061788 -0.0061788 0.0038310 -0.0038310 -0.0006990 0.0006990 e/y 0.0010567 -0.0010567 -0.0010212 0.0010212 0.0007899 -0.0007899 0.0029020 -0.0029020 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0003403 0.0003403 0.0023108 -0.0023108 -0.0049925 0.0049925 0.0047306 -0.0047306 e/y 0.0015827 -0.0015827 0.0001844 -0.0001844 -0.0031789 0.0031789 -0.0031926 0.0031926 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0003066 0.0003066 -0.0036472 0.0036472 e/y -0.0000798 0.0000798 0.0035887 -0.0035887 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 509.30 seconds nserch update npts func gnorm alpha icode 13 13 13 -382.30730699 0.01824422 1.00000 1 previous energy -382.30690256 convergence -0.00040444 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0850124 -2.7158640 0.0000000 0.0000103 0.0010567 0.0000000 2 c 6.0 -0.0850124 2.7158640 0.0000000 -0.0000103 -0.0010567 0.0000000 3 c 6.0 -2.2426292 -1.3872865 0.0000000 0.0061788 -0.0010212 0.0000000 4 c 6.0 2.2426292 1.3872865 0.0000000 -0.0061788 0.0010212 0.0000000 5 c 6.0 -2.3283681 1.2590346 0.0000000 0.0038310 0.0007899 0.0000000 6 c 6.0 2.3283681 -1.2590346 0.0000000 -0.0038310 -0.0007899 0.0000000 7 h 1.0 -4.0379841 -2.4265981 0.0000000 -0.0006990 0.0029020 0.0000000 8 h 1.0 4.0379841 2.4265981 0.0000000 0.0006990 -0.0029020 0.0000000 9 h 1.0 -4.1670215 2.2220999 0.0000000 -0.0003403 0.0015827 0.0000000 10 h 1.0 4.1670215 -2.2220999 0.0000000 0.0003403 -0.0015827 0.0000000 11 c 6.0 -0.1173628 5.5419721 0.0000000 0.0023108 0.0001844 0.0000000 12 c 6.0 0.1173628 -5.5419721 0.0000000 -0.0023108 -0.0001844 0.0000000 13 h 1.0 1.7518138 6.4214355 0.0000000 -0.0049925 -0.0031789 0.0000000 14 h 1.0 -1.7518138 -6.4214355 0.0000000 0.0049925 0.0031789 0.0000000 15 c 6.0 -2.1952664 7.0001521 0.0000000 0.0047306 -0.0031926 0.0000000 16 c 6.0 2.1952664 -7.0001521 0.0000000 -0.0047306 0.0031926 0.0000000 17 h 1.0 -4.1009315 6.1854757 0.0000000 -0.0003066 -0.0000798 0.0000000 18 h 1.0 4.1009315 -6.1854757 0.0000000 0.0003066 0.0000798 0.0000000 19 h 1.0 -2.1341988 9.0789687 0.0000000 -0.0036472 0.0035887 0.0000000 20 h 1.0 2.1341988 -9.0789687 0.0000000 0.0036472 -0.0035887 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0061788 ( tolg = 0.0010000 ) previous largest component 0.0049270 ======================================================================================================== commence scf/gradient treatment at 509.30 seconds search 14 ******************* point 14 nuclear coordinates ******************* x y z chg tag ============================================================ 0.0983830 -2.7205260 0.0000000 6.00 c -0.0983830 2.7205260 0.0000000 6.00 c -2.2333542 -1.3930398 0.0000000 6.00 c 2.2333542 1.3930398 0.0000000 6.00 c -2.3392589 1.2558900 0.0000000 6.00 c 2.3392589 -1.2558900 0.0000000 6.00 c -4.0153746 -2.4562171 0.0000000 1.00 h 4.0153746 2.4562171 0.0000000 1.00 h -4.1885946 2.2056867 0.0000000 1.00 h 4.1885946 -2.2056867 0.0000000 1.00 h -0.1313259 5.5497425 0.0000000 6.00 c 0.1313259 -5.5497425 0.0000000 6.00 c 1.7421938 6.4249996 0.0000000 1.00 h -1.7421938 -6.4249996 0.0000000 1.00 h -2.2008780 7.0215215 0.0000000 6.00 c 2.2008780 -7.0215215 0.0000000 6.00 c -4.1197095 6.2284682 0.0000000 1.00 h 4.1197095 -6.2284682 0.0000000 1.00 h -2.0889900 9.1001451 0.0000000 1.00 h 2.0889900 -9.1001451 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6831358 1--6 2.6770662 1-12 2.8294083 2--4 2.6831358 2--5 2.6770662 2-11 2.8294083 3--5 2.6510459 (1.4198544) (1.4166425) (1.4972585) (1.4198544) (1.4166425) (1.4972585) (1.4028732) 3--7 2.0750766 4--6 2.6510459 4--8 2.0750766 5--9 2.0789796 6-10 2.0789796 11-13 2.0678857 11-15 2.5395235 (1.0980833) (1.4028732) (1.0980833) (1.1001487) (1.1001487) (1.0942780) (1.3438581) 12-14 2.0678857 12-16 2.5395235 15-17 2.0762582 15-19 2.0816327 16-18 2.0762582 16-20 2.0816327 (1.0942780) (1.3438581) (1.0987086) (1.1015527) (1.0987086) (1.1015527) =========== bond angles =========== 1--3--5 121.942860 1--3--7 119.525746 1--6--4 120.879144 1--6-10 119.646888 1-12-14 114.373582 1-12-16 126.085962 2--4--6 121.942860 2--4--8 119.525746 2--5--3 120.879144 2--5--9 119.646888 2-11-13 114.373582 2-11-15 126.085962 3--1--6 117.177996 3--1-12 120.320496 3--5--9 119.473968 4--2--5 117.177996 4--2-11 120.320496 4--6-10 119.473968 5--2-11 122.501508 5--3--7 118.531394 6--1-12 122.501508 6--4--8 118.531394 11-15-17 122.125834 11-15-19 122.337708 12-16-18 122.125834 12-16-20 122.337708 13-11-15 119.540456 14-12-16 119.540456 17-15-19 115.536458 18-16-20 115.536458 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 509.31 seconds end of 2-electron integral evaluation at 509.54 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 446.363733565649 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30755967 -828.67129323 -828.67129323 0.00168736 1.000 1.000 0.000000000 2 2 -382.30765238 -828.67138595 -0.00009272 0.00085843 1.000 1.000 0.000000000 3 3 -382.30767923 -828.67141279 -0.00002684 0.00049268 1.000 0.000 0.000000000 4 0 -382.30768817 -828.67142174 -0.00000895 0.00026814 0.000 0.000 0.000000040 5 1 -382.30769238 -828.67142595 -0.00000421 0.00002355 0.000 0.000 0.000000002 6 2 -382.30769239 -828.67142596 -0.00000001 0.00001356 0.000 0.000 0.000000000 7 3 -382.30769240 -828.67142597 -0.00000001 0.00000666 0.000 0.000 0.000000000 8 4 -382.30769240 -828.67142597 0.00000000 0.00000358 0.000 0.000 0.000000000 9 5 -382.30769240 -828.67142597 0.00000000 0.00000176 0.000 0.000 0.000000000 10 6 -382.30769240 -828.67142597 0.00000000 0.00000018 0.000 0.000 0.000000000 11 7 -382.30769240 -828.67142597 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 11 cycles at 536.17 seconds -------------- number of quadrature points 110087 integrated electron count 69.9998525213 relative error -0.21E-05 XC energy -46.7879391622 electronic energy -828.6714259675 nuclear energy 446.3637335656 total energy -382.3076924019 convergence on density 0.0000000656 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0016874 ( 24 57) (*) 0.0016874 ( 24 57) 2 0.0008584 ( 25 54) (*) 0.0008584 ( 25 54) 3 0.0004927 ( 25 54) (*) 0.0004927 ( 25 54) 4 0.0002770 ( 25 54) 0.0002681 ( 25 54) (*) 5 0.0000113 ( 26 42) 0.0000236 ( 26 42) (*) 6 0.0000061 ( 24 44) 0.0000136 ( 24 44) (*) 7 0.0000033 ( 23 52) 0.0000067 ( 23 52) (*) 8 0.0000021 ( 24 57) 0.0000036 ( 24 57) (*) 9 0.0000015 ( 24 44) 0.0000018 ( 24 44) (*) 10 0.0000002 ( 24 44) 0.0000002 ( 24 44) (*) 11 0.0000000 ( 28 37) 0.0000000 ( 28 37) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02028124 -272.6684 2.0000 2 1 -10.02023715 -272.6672 2.0000 3 3 -10.00862583 -272.3512 2.0000 4 1 -10.00862471 -272.3512 2.0000 5 1 -10.00615851 -272.2841 2.0000 6 3 -10.00615322 -272.2839 2.0000 7 3 -10.00551080 -272.2665 2.0000 8 1 -10.00535738 -272.2623 2.0000 9 3 -9.99315149 -271.9301 2.0000 10 1 -9.99315141 -271.9301 2.0000 11 1 -0.81040846 -22.0526 2.0000 12 3 -0.75498743 -20.5445 2.0000 13 1 -0.71840663 -19.5490 2.0000 14 3 -0.69895754 -19.0198 2.0000 15 3 -0.66781260 -18.1723 2.0000 16 1 -0.58830374 -16.0087 2.0000 17 1 -0.55906107 -15.2130 2.0000 18 3 -0.53327251 -14.5112 2.0000 19 1 -0.51048516 -13.8911 2.0000 20 1 -0.45800966 -12.4632 2.0000 21 3 -0.43919235 -11.9511 2.0000 22 3 -0.41032881 -11.1657 2.0000 23 3 -0.39751055 -10.8169 2.0000 24 1 -0.39640792 -10.7869 2.0000 25 3 -0.37177466 -10.1166 2.0000 26 3 -0.35315121 -9.6098 2.0000 27 1 -0.34713611 -9.4461 2.0000 28 2 -0.32518682 -8.8489 2.0000 29 3 -0.31141088 -8.4740 2.0000 30 1 -0.29431510 -8.0088 2.0000 31 1 -0.28545489 -7.7677 2.0000 32 4 -0.26435079 -7.1934 2.0000 33 2 -0.21287269 -5.7926 2.0000 34 4 -0.19418141 -5.2840 2.0000 35 4 -0.15386169 -4.1868 2.0000 36 2 0.03787689 1.0307 0.0000 37 2 0.09081882 2.4713 0.0000 38 4 0.11017221 2.9980 0.0000 39 2 0.18247154 4.9654 0.0000 40 4 0.27401373 7.4564 0.0000 41 1 0.33069932 8.9989 0.0000 42 3 0.33918475 9.2298 0.0000 43 3 0.37914186 10.3171 0.0000 44 1 0.38007686 10.3425 0.0000 45 1 0.41097966 11.1834 0.0000 46 3 0.41254048 11.2259 0.0000 47 3 0.42678062 11.6134 0.0000 48 1 0.44327183 12.0622 0.0000 49 3 0.45433148 12.3631 0.0000 50 1 0.47727971 12.9876 0.0000 51 1 0.53075442 14.4427 0.0000 52 3 0.54599206 14.8573 0.0000 53 1 0.57526970 15.6540 0.0000 54 3 0.60169122 16.3730 0.0000 55 3 0.62488455 17.0041 0.0000 56 1 0.64070510 17.4346 0.0000 57 1 0.68183844 18.5539 0.0000 58 3 0.71913218 19.5688 0.0000 59 1 0.78272440 21.2992 0.0000 60 3 0.79700035 21.6877 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02028124 -272.6684 1 2.000000 1 bu 2 2 - 2 1 ag -10.02023715 -272.6672 1 2.000000 1 ag 3 3 - 4 1 e? -10.00862583 -272.3512 2 4.000000 2 ag 2 bu 4 5 - 5 3 ag -10.00615851 -272.2841 1 2.000000 3 ag 5 6 - 6 3 bu -10.00615322 -272.2839 1 2.000000 3 bu 6 7 - 7 4 bu -10.00551080 -272.2665 1 2.000000 4 bu 7 8 - 8 4 ag -10.00535738 -272.2623 1 2.000000 4 ag 8 9 - 10 2 e? -9.99315149 -271.9301 2 4.000000 5 ag 5 bu 9 11 - 11 6 ag -0.81040846 -22.0526 1 2.000000 6 ag 10 12 - 12 6 bu -0.75498743 -20.5445 1 2.000000 6 bu 11 13 - 13 7 ag -0.71840663 -19.5490 1 2.000000 7 ag 12 14 - 14 7 bu -0.69895754 -19.0198 1 2.000000 7 bu 13 15 - 15 8 bu -0.66781260 -18.1723 1 2.000000 8 bu 14 16 - 16 8 ag -0.58830374 -16.0087 1 2.000000 8 ag 15 17 - 17 9 ag -0.55906107 -15.2130 1 2.000000 9 ag 16 18 - 18 9 bu -0.53327251 -14.5112 1 2.000000 9 bu 17 19 - 19 10 ag -0.51048516 -13.8911 1 2.000000 10 ag 18 20 - 20 11 ag -0.45800966 -12.4632 1 2.000000 11 ag 19 21 - 21 10 bu -0.43919235 -11.9511 1 2.000000 10 bu 20 22 - 22 11 bu -0.41032881 -11.1657 1 2.000000 11 bu 21 23 - 23 12 bu -0.39751055 -10.8169 1 2.000000 12 bu 22 24 - 24 12 ag -0.39640792 -10.7869 1 2.000000 12 ag 23 25 - 25 13 bu -0.37177466 -10.1166 1 2.000000 13 bu 24 26 - 26 14 bu -0.35315121 -9.6098 1 2.000000 14 bu 25 27 - 27 13 ag -0.34713611 -9.4461 1 2.000000 13 ag 26 28 - 28 1 au -0.32518682 -8.8489 1 2.000000 1 au 27 29 - 29 15 bu -0.31141088 -8.4740 1 2.000000 15 bu 28 30 - 30 14 ag -0.29431510 -8.0088 1 2.000000 14 ag 29 31 - 31 15 ag -0.28545489 -7.7677 1 2.000000 15 ag 30 32 - 32 1 bg -0.26435079 -7.1934 1 2.000000 1 bg 31 33 - 33 2 au -0.21287269 -5.7926 1 2.000000 2 au 32 34 - 34 2 bg -0.19418141 -5.2840 1 2.000000 2 bg 33 35 - 35 3 bg -0.15386169 -4.1868 1 2.000000 3 bg 34 36 - 36 3 au 0.03787689 1.0307 1 0.000000 3 au 35 37 - 37 4 au 0.09081882 2.4713 1 0.000000 4 au 36 38 - 38 4 bg 0.11017221 2.9980 1 0.000000 4 bg 37 39 - 39 5 au 0.18247154 4.9654 1 0.000000 5 au 38 40 - 40 5 bg 0.27401373 7.4564 1 0.000000 5 bg 39 41 - 41 16 ag 0.33069932 8.9989 1 0.000000 16 ag 40 42 - 42 16 bu 0.33918475 9.2298 1 0.000000 16 bu 41 43 - 43 17 bu 0.37914186 10.3171 1 0.000000 17 bu 42 44 - 44 17 ag 0.38007686 10.3425 1 0.000000 17 ag 43 45 - 45 18 ag 0.41097966 11.1834 1 0.000000 18 ag 44 46 - 46 18 bu 0.41254048 11.2259 1 0.000000 18 bu 45 47 - 47 19 bu 0.42678062 11.6134 1 0.000000 19 bu 46 48 - 48 19 ag 0.44327183 12.0622 1 0.000000 19 ag 47 49 - 49 20 bu 0.45433148 12.3631 1 0.000000 20 bu 48 50 - 50 20 ag 0.47727971 12.9876 1 0.000000 20 ag 49 51 - 51 21 ag 0.53075442 14.4427 1 0.000000 21 ag 50 52 - 52 21 bu 0.54599206 14.8573 1 0.000000 21 bu 51 53 - 53 22 ag 0.57526970 15.6540 1 0.000000 22 ag 52 54 - 54 22 bu 0.60169122 16.3730 1 0.000000 22 bu 53 55 - 55 23 bu 0.62488455 17.0041 1 0.000000 23 bu 54 56 - 56 23 ag 0.64070510 17.4346 1 0.000000 23 ag 55 57 - 57 24 ag 0.68183844 18.5539 1 0.000000 24 ag 56 58 - 58 24 bu 0.71913218 19.5688 1 0.000000 24 bu 57 59 - 59 25 ag 0.78272440 21.2992 1 0.000000 25 ag 58 60 - 60 25 bu 0.79700035 21.6877 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0203 -10.0202 -10.0086 -10.0086 -10.0062 -10.0062 -10.0055 -10.0054 -9.9932 -9.9932 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6993 0.6993 -0.0293 -0.0296 0.0028 -0.0265 -0.0034 0.0272 -0.0002 -0.0002 2 1 c s 0.0316 0.0314 0.0041 0.0041 -0.0009 0.0083 0.0010 -0.0076 -0.0002 -0.0002 3 1 c x -0.0001 -0.0001 0.0002 0.0002 -0.0052 0.0006 -0.0051 0.0007 0.0000 0.0000 4 1 c y 0.0010 0.0007 -0.0042 -0.0042 -0.0005 0.0034 0.0003 -0.0031 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6993 0.6993 0.0293 -0.0296 0.0028 0.0265 0.0034 0.0272 0.0002 -0.0002 7 2 c s -0.0316 0.0314 -0.0041 0.0041 -0.0009 -0.0083 -0.0010 -0.0076 0.0002 -0.0002 8 2 c x -0.0001 0.0001 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c x 0.0960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2704 0.4175 -0.0046 0.3972 -0.4517 0.0094 0.5243 -0.3777 0.1547 57 17 h s 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 536.17 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 536.17 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005414 0.0005414 0.0058485 -0.0058485 0.0036087 -0.0036087 -0.0002563 0.0002563 e/y 0.0000820 -0.0000820 -0.0000130 0.0000130 0.0019344 -0.0019344 0.0018148 -0.0018148 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0016731 0.0016731 0.0017890 -0.0017890 -0.0041898 0.0041898 0.0035414 -0.0035414 e/y 0.0018673 -0.0018673 0.0016086 -0.0016086 -0.0028011 0.0028011 -0.0030623 0.0030623 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0017850 0.0017850 -0.0016242 0.0016242 e/y -0.0009806 0.0009806 0.0043331 -0.0043331 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 547.15 seconds nserch update npts func gnorm alpha icode 14 14 14 -382.30769240 0.01670829 1.00000 1 previous energy -382.30730699 convergence -0.00038541 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.0983830 -2.7205260 0.0000000 -0.0005414 0.0000820 0.0000000 2 c 6.0 -0.0983830 2.7205260 0.0000000 0.0005414 -0.0000820 0.0000000 3 c 6.0 -2.2333542 -1.3930398 0.0000000 0.0058485 -0.0000130 0.0000000 4 c 6.0 2.2333542 1.3930398 0.0000000 -0.0058485 0.0000130 0.0000000 5 c 6.0 -2.3392589 1.2558900 0.0000000 0.0036087 0.0019344 0.0000000 6 c 6.0 2.3392589 -1.2558900 0.0000000 -0.0036087 -0.0019344 0.0000000 7 h 1.0 -4.0153746 -2.4562171 0.0000000 -0.0002563 0.0018148 0.0000000 8 h 1.0 4.0153746 2.4562171 0.0000000 0.0002563 -0.0018148 0.0000000 9 h 1.0 -4.1885946 2.2056867 0.0000000 -0.0016731 0.0018673 0.0000000 10 h 1.0 4.1885946 -2.2056867 0.0000000 0.0016731 -0.0018673 0.0000000 11 c 6.0 -0.1313259 5.5497425 0.0000000 0.0017890 0.0016086 0.0000000 12 c 6.0 0.1313259 -5.5497425 0.0000000 -0.0017890 -0.0016086 0.0000000 13 h 1.0 1.7421938 6.4249996 0.0000000 -0.0041898 -0.0028011 0.0000000 14 h 1.0 -1.7421938 -6.4249996 0.0000000 0.0041898 0.0028011 0.0000000 15 c 6.0 -2.2008780 7.0215215 0.0000000 0.0035414 -0.0030623 0.0000000 16 c 6.0 2.2008780 -7.0215215 0.0000000 -0.0035414 0.0030623 0.0000000 17 h 1.0 -4.1197095 6.2284682 0.0000000 -0.0017850 -0.0009806 0.0000000 18 h 1.0 4.1197095 -6.2284682 0.0000000 0.0017850 0.0009806 0.0000000 19 h 1.0 -2.0889900 9.1001451 0.0000000 -0.0016242 0.0043331 0.0000000 20 h 1.0 2.0889900 -9.1001451 0.0000000 0.0016242 -0.0043331 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0058485 ( tolg = 0.0010000 ) previous largest component 0.0061788 ======================================================================================================== commence scf/gradient treatment at 547.15 seconds search 15 ******************* point 15 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1057132 -2.7218998 0.0000000 6.00 c -0.1057132 2.7218998 0.0000000 6.00 c -2.2329510 -1.3970233 0.0000000 6.00 c 2.2329510 1.3970233 0.0000000 6.00 c -2.3481256 1.2526476 0.0000000 6.00 c 2.3481256 -1.2526476 0.0000000 6.00 c -4.0033828 -2.4771393 0.0000000 1.00 h 4.0033828 2.4771393 0.0000000 1.00 h -4.2004274 2.1950618 0.0000000 1.00 h 4.2004274 -2.1950618 0.0000000 1.00 h -0.1401188 5.5547257 0.0000000 6.00 c 0.1401188 -5.5547257 0.0000000 6.00 c 1.7403362 6.4309342 0.0000000 1.00 h -1.7403362 -6.4309342 0.0000000 1.00 h -2.2065070 7.0344843 0.0000000 6.00 c 2.2065070 -7.0344843 0.0000000 6.00 c -4.1296413 6.2524201 0.0000000 1.00 h 4.1296413 -6.2524201 0.0000000 1.00 h -2.0598919 9.1076151 0.0000000 1.00 h 2.0598919 -9.1076151 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6878705 1--6 2.6808796 1-12 2.8330349 2--4 2.6878705 2--5 2.6808796 2-11 2.8330349 3--5 2.6521729 (1.4223599) (1.4186605) (1.4991776) (1.4223599) (1.4186605) (1.4991776) (1.4034696) 3--7 2.0739044 4--6 2.6521729 4--8 2.0739044 5--9 2.0782604 6-10 2.0782604 11-13 2.0745728 11-15 2.5415833 (1.0974630) (1.4034696) (1.0974630) (1.0997681) (1.0997681) (1.0978167) (1.3449481) 12-14 2.0745728 12-16 2.5415833 15-17 2.0760708 15-19 2.0783088 16-18 2.0760708 16-20 2.0783088 (1.0978167) (1.3449481) (1.0986094) (1.0997937) (1.0986094) (1.0997937) =========== bond angles =========== 1--3--5 122.020922 1--3--7 119.081226 1--6--4 120.744300 1--6-10 119.800680 1-12-14 114.287587 1-12-16 126.302622 2--4--6 122.020922 2--4--8 119.081226 2--5--3 120.744300 2--5--9 119.800680 2-11-13 114.287587 2-11-15 126.302622 3--1--6 117.234779 3--1-12 120.227826 3--5--9 119.455021 4--2--5 117.234779 4--2-11 120.227826 4--6-10 119.455021 5--2-11 122.537395 5--3--7 118.897852 6--1-12 122.537395 6--4--8 118.897852 11-15-17 122.263548 11-15-19 121.561466 12-16-18 122.263548 12-16-20 121.561466 13-11-15 119.409791 14-12-16 119.409791 17-15-19 116.174986 18-16-20 116.174986 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 547.17 seconds end of 2-electron integral evaluation at 547.39 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.834873137878 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30787550 -828.14274863 -828.14274863 0.00101122 1.000 1.000 0.000000000 2 2 -382.30791193 -828.14278506 -0.00003643 0.00054816 1.000 1.000 0.000000000 3 3 -382.30792235 -828.14279549 -0.00001043 0.00031324 1.000 0.000 0.000000000 4 0 -382.30792590 -828.14279904 -0.00000355 0.00017055 0.000 0.000 0.000000038 5 1 -382.30792759 -828.14280073 -0.00000169 0.00001932 0.000 0.000 0.000000003 6 2 -382.30792760 -828.14280074 -0.00000001 0.00001379 0.000 0.000 0.000000000 7 3 -382.30792760 -828.14280074 0.00000000 0.00000494 0.000 0.000 0.000000000 8 4 -382.30792760 -828.14280074 0.00000000 0.00000079 0.000 0.000 0.000000000 9 5 -382.30792760 -828.14280074 0.00000000 0.00000017 0.000 0.000 0.000000000 10 6 -382.30792760 -828.14280074 0.00000000 0.00000005 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 571.58 seconds -------------- number of quadrature points 110112 integrated electron count 69.9998382553 relative error -0.23E-05 XC energy -46.7823472714 electronic energy -828.1428007391 nuclear energy 445.8348731379 total energy -382.3079276013 convergence on density 0.0000000534 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0010112 ( 25 54) (*) 0.0010112 ( 25 54) 2 0.0005482 ( 25 54) (*) 0.0005482 ( 25 54) 3 0.0003132 ( 25 54) (*) 0.0003132 ( 25 54) 4 0.0001953 ( 25 54) 0.0001705 ( 25 54) (*) 5 0.0000143 ( 27 44) 0.0000193 ( 27 44) (*) 6 0.0000053 ( 35 38) 0.0000138 ( 35 38) (*) 7 0.0000019 ( 28 36) 0.0000049 ( 35 40) (*) 8 0.0000004 ( 24 44) 0.0000008 ( 32 38) (*) 9 0.0000001 ( 27 44) 0.0000002 ( 33 36) (*) 10 0.0000000 ( 34 40) 0.0000001 ( 34 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02016646 -272.6653 2.0000 2 1 -10.02012221 -272.6641 2.0000 3 3 -10.00848778 -272.3475 2.0000 4 1 -10.00848668 -272.3474 2.0000 5 3 -10.00632306 -272.2886 2.0000 6 1 -10.00632109 -272.2885 2.0000 7 3 -10.00557106 -272.2681 2.0000 8 1 -10.00542650 -272.2642 2.0000 9 3 -9.99302094 -271.9266 2.0000 10 1 -9.99302086 -271.9266 2.0000 11 1 -0.80943370 -22.0260 2.0000 12 3 -0.75410677 -20.5205 2.0000 13 1 -0.71796412 -19.5370 2.0000 14 3 -0.69873331 -19.0137 2.0000 15 3 -0.66761718 -18.1670 2.0000 16 1 -0.58793937 -15.9988 2.0000 17 1 -0.55881357 -15.2062 2.0000 18 3 -0.53238257 -14.4870 2.0000 19 1 -0.51002568 -13.8786 2.0000 20 1 -0.45752645 -12.4500 2.0000 21 3 -0.43905325 -11.9474 2.0000 22 3 -0.41017874 -11.1616 2.0000 23 3 -0.39747880 -10.8161 2.0000 24 1 -0.39595844 -10.7747 2.0000 25 3 -0.37195684 -10.1216 2.0000 26 3 -0.35243674 -9.5904 2.0000 27 1 -0.34753874 -9.4571 2.0000 28 2 -0.32438472 -8.8270 2.0000 29 3 -0.31136525 -8.4728 2.0000 30 1 -0.29397091 -7.9994 2.0000 31 1 -0.28546018 -7.7678 2.0000 32 4 -0.26361564 -7.1734 2.0000 33 2 -0.21254468 -5.7837 2.0000 34 4 -0.19413614 -5.2828 2.0000 35 4 -0.15353380 -4.1779 2.0000 36 2 0.03761372 1.0235 0.0000 37 2 0.09062500 2.4661 0.0000 38 4 0.11002541 2.9940 0.0000 39 2 0.18190879 4.9500 0.0000 40 4 0.27296177 7.4277 0.0000 41 1 0.33079461 9.0015 0.0000 42 3 0.33931633 9.2334 0.0000 43 3 0.37886242 10.3095 0.0000 44 1 0.38022204 10.3465 0.0000 45 1 0.41004393 11.1580 0.0000 46 3 0.41117947 11.1889 0.0000 47 3 0.42711436 11.6225 0.0000 48 1 0.44134092 12.0096 0.0000 49 3 0.45224871 12.3064 0.0000 50 1 0.47552894 12.9399 0.0000 51 1 0.52888691 14.3919 0.0000 52 3 0.54451751 14.8172 0.0000 53 1 0.57511121 15.6497 0.0000 54 3 0.60011179 16.3300 0.0000 55 3 0.62432261 16.9888 0.0000 56 1 0.63866189 17.3790 0.0000 57 1 0.68148738 18.5444 0.0000 58 3 0.71639077 19.4942 0.0000 59 1 0.77990878 21.2226 0.0000 60 3 0.79489966 21.6305 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02016646 -272.6653 1 2.000000 1 bu 2 2 - 2 1 ag -10.02012221 -272.6641 1 2.000000 1 ag 3 3 - 4 1 e? -10.00848778 -272.3475 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00632306 -272.2886 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00557106 -272.2681 1 2.000000 4 bu 6 8 - 8 4 ag -10.00542650 -272.2642 1 2.000000 4 ag 7 9 - 10 3 e? -9.99302094 -271.9266 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80943370 -22.0260 1 2.000000 6 ag 9 12 - 12 6 bu -0.75410677 -20.5205 1 2.000000 6 bu 10 13 - 13 7 ag -0.71796412 -19.5370 1 2.000000 7 ag 11 14 - 14 7 bu -0.69873331 -19.0137 1 2.000000 7 bu 12 15 - 15 8 bu -0.66761718 -18.1670 1 2.000000 8 bu 13 16 - 16 8 ag -0.58793937 -15.9988 1 2.000000 8 ag 14 17 - 17 9 ag -0.55881357 -15.2062 1 2.000000 9 ag 15 18 - 18 9 bu -0.53238257 -14.4870 1 2.000000 9 bu 16 19 - 19 10 ag -0.51002568 -13.8786 1 2.000000 10 ag 17 20 - 20 11 ag -0.45752645 -12.4500 1 2.000000 11 ag 18 21 - 21 10 bu -0.43905325 -11.9474 1 2.000000 10 bu 19 22 - 22 11 bu -0.41017874 -11.1616 1 2.000000 11 bu 20 23 - 23 12 bu -0.39747880 -10.8161 1 2.000000 12 bu 21 24 - 24 12 ag -0.39595844 -10.7747 1 2.000000 12 ag 22 25 - 25 13 bu -0.37195684 -10.1216 1 2.000000 13 bu 23 26 - 26 14 bu -0.35243674 -9.5904 1 2.000000 14 bu 24 27 - 27 13 ag -0.34753874 -9.4571 1 2.000000 13 ag 25 28 - 28 1 au -0.32438472 -8.8270 1 2.000000 1 au 26 29 - 29 15 bu -0.31136525 -8.4728 1 2.000000 15 bu 27 30 - 30 14 ag -0.29397091 -7.9994 1 2.000000 14 ag 28 31 - 31 15 ag -0.28546018 -7.7678 1 2.000000 15 ag 29 32 - 32 1 bg -0.26361564 -7.1734 1 2.000000 1 bg 30 33 - 33 2 au -0.21254468 -5.7837 1 2.000000 2 au 31 34 - 34 2 bg -0.19413614 -5.2828 1 2.000000 2 bg 32 35 - 35 3 bg -0.15353380 -4.1779 1 2.000000 3 bg 33 36 - 36 3 au 0.03761372 1.0235 1 0.000000 3 au 34 37 - 37 4 au 0.09062500 2.4661 1 0.000000 4 au 35 38 - 38 4 bg 0.11002541 2.9940 1 0.000000 4 bg 36 39 - 39 5 au 0.18190879 4.9500 1 0.000000 5 au 37 40 - 40 5 bg 0.27296177 7.4277 1 0.000000 5 bg 38 41 - 41 16 ag 0.33079461 9.0015 1 0.000000 16 ag 39 42 - 42 16 bu 0.33931633 9.2334 1 0.000000 16 bu 40 43 - 43 17 bu 0.37886242 10.3095 1 0.000000 17 bu 41 44 - 44 17 ag 0.38022204 10.3465 1 0.000000 17 ag 42 45 - 45 18 ag 0.41004393 11.1580 1 0.000000 18 ag 43 46 - 46 18 bu 0.41117947 11.1889 1 0.000000 18 bu 44 47 - 47 19 bu 0.42711436 11.6225 1 0.000000 19 bu 45 48 - 48 19 ag 0.44134092 12.0096 1 0.000000 19 ag 46 49 - 49 20 bu 0.45224871 12.3064 1 0.000000 20 bu 47 50 - 50 20 ag 0.47552894 12.9399 1 0.000000 20 ag 48 51 - 51 21 ag 0.52888691 14.3919 1 0.000000 21 ag 49 52 - 52 21 bu 0.54451751 14.8172 1 0.000000 21 bu 50 53 - 53 22 ag 0.57511121 15.6497 1 0.000000 22 ag 51 54 - 54 22 bu 0.60011179 16.3300 1 0.000000 22 bu 52 55 - 55 23 bu 0.62432261 16.9888 1 0.000000 23 bu 53 56 - 56 23 ag 0.63866189 17.3790 1 0.000000 23 ag 54 57 - 57 24 ag 0.68148738 18.5444 1 0.000000 24 ag 55 58 - 58 24 bu 0.71639077 19.4942 1 0.000000 24 bu 56 59 - 59 25 ag 0.77990878 21.2226 1 0.000000 25 ag 57 60 - 60 25 bu 0.79489966 21.6305 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0202 -10.0201 -10.0085 -10.0085 -10.0063 -10.0063 -10.0056 -10.0054 -9.9930 -9.9930 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6993 0.6993 -0.0293 -0.0295 0.0264 0.0070 0.0077 -0.0271 0.0002 0.0002 2 1 c s -0.0316 0.0314 0.0041 0.0041 -0.0079 -0.0019 -0.0024 0.0073 0.0002 0.0002 3 1 c x 0.0001 -0.0001 0.0002 0.0002 -0.0014 -0.0051 0.0050 -0.0014 0.0000 0.0000 4 1 c y -0.0009 0.0007 -0.0042 -0.0042 -0.0033 -0.0009 -0.0008 0.0030 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6993 0.6993 0.0293 -0.0295 -0.0264 0.0070 -0.0077 -0.0271 -0.0002 0.0002 7 2 c s 0.0316 0.0314 -0.0041 0.0041 0.0079 -0.0019 0.0024 0.0073 -0.0002 0.0002 8 2 c x 0.0001 0.0001 0.0002 -0.0002 -0.0014 0.0051 0.0050 0.0014 0.0000 0.0000 9 2 c y -0.0009 -0.0007 -0.0042 0.0042 -0.0033 0.0009 -0.0008 -0.0030 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0180 -0.0185 0.0050 0.0078 0.3280 -0.3556 0.6186 -0.6032 0.0003 0.0006 12 3 c s 0.0077 -0.0069 0.0004 0.0004 0.0204 -0.0213 0.0243 -0.0232 0.0000 -0.0001 13 3 c x 0.0040 -0.0038 0.0001 0.0002 0.0002 -0.0002 0.0007 -0.0003 0.0000 0.0000 14 3 c y -0.0019 0.0023 0.0000 0.0000 0.0043 -0.0041 -0.0015 0.0018 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0180 -0.0185 -0.0050 0.0078 -0.3280 -0.3556 -0.6186 -0.6032 -0.0003 0.0006 17 4 c s -0.0077 -0.0069 -0.0004 0.0004 -0.0204 -0.0213 -0.0243 -0.0232 0.0000 -0.0001 18 4 c x 0.0040 0.0038 0.0001 -0.0002 0.0002 0.0002 0.0007 0.0003 0.0000 0.0000 19 4 c y -0.0019 -0.0023 0.0000 0.0000 0.0043 0.0041 -0.0015 -0.0018 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0185 -0.0185 -0.0051 0.0076 -0.6179 0.6030 0.3293 -0.3560 -0.0009 0.0010 22 5 c s -0.0077 -0.0069 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c y -0.0996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1277 -0.1795 -0.4635 -0.2195 -0.2352 -0.5808 0.2387 0.1690 0.4644 21 5 c s 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1366 -0.1758 0.4582 -0.2263 -0.2734 0.5555 0.2309 0.1995 0.4680 26 6 c s 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1366 -0.1758 -0.4582 0.2263 -0.2734 0.5555 -0.2309 0.1995 -0.4680 31 7 h s -0.2598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3761 0.4141 -0.0062 0.2247 0.2581 -0.0054 -0.5225 0.5278 0.2864 40 12 c s -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3761 0.4141 0.0062 -0.2247 0.2581 -0.0054 0.5225 0.5278 -0.2864 45 13 h s -0.1816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2713 0.4179 0.0030 0.3969 -0.4508 -0.0091 0.5238 -0.3782 -0.1550 52 16 c s -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2713 0.4179 -0.0030 -0.3969 -0.4508 -0.0091 -0.5238 -0.3782 0.1550 57 17 h s -0.1146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 571.58 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 571.58 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006149 0.0006149 0.0030535 -0.0030535 0.0016119 -0.0016119 0.0006285 -0.0006285 e/y -0.0006479 0.0006479 0.0010158 -0.0010158 0.0022325 -0.0022325 0.0013394 -0.0013394 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0014769 0.0014769 0.0003048 -0.0003048 -0.0016426 0.0016426 0.0008183 -0.0008183 e/y 0.0014377 -0.0014377 0.0017895 -0.0017895 -0.0015875 0.0015875 -0.0009047 0.0009047 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0017153 0.0017153 -0.0001477 0.0001477 e/y -0.0013674 0.0013674 0.0028936 -0.0028936 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 582.55 seconds nserch update npts func gnorm alpha icode 15 15 15 -382.30792760 0.00983679 1.00000 1 previous energy -382.30769240 convergence -0.00023520 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1057132 -2.7218998 0.0000000 -0.0006149 -0.0006479 0.0000000 2 c 6.0 -0.1057132 2.7218998 0.0000000 0.0006149 0.0006479 0.0000000 3 c 6.0 -2.2329510 -1.3970233 0.0000000 0.0030535 0.0010158 0.0000000 4 c 6.0 2.2329510 1.3970233 0.0000000 -0.0030535 -0.0010158 0.0000000 5 c 6.0 -2.3481256 1.2526476 0.0000000 0.0016119 0.0022325 0.0000000 6 c 6.0 2.3481256 -1.2526476 0.0000000 -0.0016119 -0.0022325 0.0000000 7 h 1.0 -4.0033828 -2.4771393 0.0000000 0.0006285 0.0013394 0.0000000 8 h 1.0 4.0033828 2.4771393 0.0000000 -0.0006285 -0.0013394 0.0000000 9 h 1.0 -4.2004274 2.1950618 0.0000000 -0.0014769 0.0014377 0.0000000 10 h 1.0 4.2004274 -2.1950618 0.0000000 0.0014769 -0.0014377 0.0000000 11 c 6.0 -0.1401188 5.5547257 0.0000000 0.0003048 0.0017895 0.0000000 12 c 6.0 0.1401188 -5.5547257 0.0000000 -0.0003048 -0.0017895 0.0000000 13 h 1.0 1.7403362 6.4309342 0.0000000 -0.0016426 -0.0015875 0.0000000 14 h 1.0 -1.7403362 -6.4309342 0.0000000 0.0016426 0.0015875 0.0000000 15 c 6.0 -2.2065070 7.0344843 0.0000000 0.0008183 -0.0009047 0.0000000 16 c 6.0 2.2065070 -7.0344843 0.0000000 -0.0008183 0.0009047 0.0000000 17 h 1.0 -4.1296413 6.2524201 0.0000000 -0.0017153 -0.0013674 0.0000000 18 h 1.0 4.1296413 -6.2524201 0.0000000 0.0017153 0.0013674 0.0000000 19 h 1.0 -2.0598919 9.1076151 0.0000000 -0.0001477 0.0028936 0.0000000 20 h 1.0 2.0598919 -9.1076151 0.0000000 0.0001477 -0.0028936 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0030535 ( tolg = 0.0010000 ) previous largest component 0.0058485 ======================================================================================================== commence scf/gradient treatment at 582.55 seconds search 16 ******************* point 16 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1083754 -2.7206942 0.0000000 6.00 c -0.1083754 2.7206942 0.0000000 6.00 c -2.2361850 -1.3998739 0.0000000 6.00 c 2.2361850 1.3998739 0.0000000 6.00 c -2.3524176 1.2489044 0.0000000 6.00 c 2.3524176 -1.2489044 0.0000000 6.00 c -4.0011046 -2.4865424 0.0000000 1.00 h 4.0011046 2.4865424 0.0000000 1.00 h -4.2028758 2.1901204 0.0000000 1.00 h 4.2028758 -2.1901204 0.0000000 1.00 h -0.1429863 5.5552926 0.0000000 6.00 c 0.1429863 -5.5552926 0.0000000 6.00 c 1.7416085 6.4352182 0.0000000 1.00 h -1.7416085 -6.4352182 0.0000000 1.00 h -2.2086321 7.0384289 0.0000000 6.00 c 2.2086321 -7.0384289 0.0000000 6.00 c -4.1310815 6.2610880 0.0000000 1.00 h 4.1310815 -6.2610880 0.0000000 1.00 h -2.0497994 9.1062571 0.0000000 1.00 h 2.0497994 -9.1062571 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6910090 1--6 2.6836339 1-12 2.8348097 2--4 2.6910090 2--5 2.6836339 2-11 2.8348097 3--5 2.6513274 (1.4240207) (1.4201180) (1.5001168) (1.4240207) (1.4201180) (1.5001168) (1.4030221) 3--7 2.0726287 4--6 2.6513274 4--8 2.0726287 5--9 2.0760739 6-10 2.0760739 11-13 2.0798959 11-15 2.5429483 (1.0967879) (1.4030221) (1.0967879) (1.0986111) (1.0986111) (1.1006336) (1.3456704) 12-14 2.0798959 12-16 2.5429483 15-17 2.0736612 15-19 2.0739193 16-18 2.0736612 16-20 2.0739193 (1.1006336) (1.3456704) (1.0973343) (1.0974709) (1.0973343) (1.0974709) =========== bond angles =========== 1--3--5 121.907582 1--3--7 118.984255 1--6--4 120.746864 1--6-10 119.780835 1-12-14 114.328522 1-12-16 126.377952 2--4--6 121.907582 2--4--8 118.984255 2--5--3 120.746864 2--5--9 119.780835 2-11-13 114.328522 2-11-15 126.377952 3--1--6 117.345554 3--1-12 120.094518 3--5--9 119.472301 4--2--5 117.345554 4--2-11 120.094518 4--6-10 119.472301 5--2-11 122.559928 5--3--7 119.108164 6--1-12 122.559928 6--4--8 119.108164 11-15-17 122.305697 11-15-19 121.286054 12-16-18 122.305697 12-16-20 121.286054 13-11-15 119.293526 14-12-16 119.293526 17-15-19 116.408249 18-16-20 116.408249 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 -180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 582.56 seconds end of 2-electron integral evaluation at 582.79 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.619358493724 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30801559 -827.92737409 -827.92737409 0.00041729 1.000 1.000 0.000000000 2 2 -382.30802298 -827.92738148 -0.00000739 0.00020121 1.000 1.000 0.000000000 3 3 -382.30802494 -827.92738343 -0.00000196 0.00014076 1.000 0.000 0.000000000 4 0 -382.30802566 -827.92738416 -0.00000072 0.00006805 0.000 0.000 0.000000014 5 1 -382.30802601 -827.92738451 -0.00000035 0.00002781 0.000 0.000 0.000000001 6 2 -382.30802602 -827.92738452 -0.00000001 0.00001034 0.000 0.000 0.000000000 7 3 -382.30802602 -827.92738452 0.00000000 0.00000425 0.000 0.000 0.000000000 8 4 -382.30802603 -827.92738452 0.00000000 0.00000099 0.000 0.000 0.000000000 9 5 -382.30802603 -827.92738452 0.00000000 0.00000021 0.000 0.000 0.000000000 10 6 -382.30802603 -827.92738452 0.00000000 0.00000003 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 606.97 seconds -------------- number of quadrature points 110107 integrated electron count 69.9998311599 relative error -0.24E-05 XC energy -46.7805160395 electronic energy -827.9273845190 nuclear energy 445.6193584937 total energy -382.3080260252 convergence on density 0.0000000516 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0004173 ( 21 55) (*) 0.0004173 ( 21 55) 2 0.0002012 ( 30 56) (*) 0.0002012 ( 30 56) 3 0.0001408 ( 22 54) (*) 0.0001408 ( 22 54) 4 0.0000826 ( 22 54) 0.0000680 ( 23 47) (*) 5 0.0000092 ( 35 38) 0.0000278 ( 33 39) (*) 6 0.0000032 ( 28 37) 0.0000103 ( 33 39) (*) 7 0.0000014 ( 35 40) 0.0000042 ( 33 39) (*) 8 0.0000004 ( 33 36) 0.0000010 ( 33 36) (*) 9 0.0000001 ( 32 38) 0.0000002 ( 32 38) (*) 10 0.0000000 ( 18 46) 0.0000000 ( 33 39) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02014891 -272.6648 2.0000 2 1 -10.02010403 -272.6636 2.0000 3 3 -10.00843277 -272.3460 2.0000 4 1 -10.00843169 -272.3459 2.0000 5 3 -10.00645609 -272.2922 2.0000 6 1 -10.00645315 -272.2921 2.0000 7 3 -10.00569674 -272.2715 2.0000 8 1 -10.00555476 -272.2677 2.0000 9 3 -9.99279161 -271.9203 2.0000 10 1 -9.99279153 -271.9203 2.0000 11 1 -0.80897445 -22.0135 2.0000 12 3 -0.75359567 -20.5066 2.0000 13 1 -0.71773442 -19.5307 2.0000 14 3 -0.69897994 -19.0204 2.0000 15 3 -0.66741659 -18.1615 2.0000 16 1 -0.58788920 -15.9974 2.0000 17 1 -0.55884793 -15.2072 2.0000 18 3 -0.53200470 -14.4767 2.0000 19 1 -0.50996178 -13.8769 2.0000 20 1 -0.45737991 -12.4461 2.0000 21 3 -0.43902245 -11.9465 2.0000 22 3 -0.41039421 -11.1675 2.0000 23 3 -0.39749224 -10.8164 2.0000 24 1 -0.39589301 -10.7729 2.0000 25 3 -0.37255978 -10.1380 2.0000 26 3 -0.35196010 -9.5774 2.0000 27 1 -0.34772501 -9.4622 2.0000 28 2 -0.32400852 -8.8168 2.0000 29 3 -0.31133179 -8.4719 2.0000 30 1 -0.29376028 -7.9937 2.0000 31 1 -0.28572781 -7.7751 2.0000 32 4 -0.26316833 -7.1612 2.0000 33 2 -0.21234470 -5.7782 2.0000 34 4 -0.19440418 -5.2901 2.0000 35 4 -0.15322330 -4.1695 2.0000 36 2 0.03735036 1.0164 0.0000 37 2 0.09059023 2.4651 0.0000 38 4 0.10995409 2.9920 0.0000 39 2 0.18151781 4.9394 0.0000 40 4 0.27232310 7.4104 0.0000 41 1 0.33141738 9.0184 0.0000 42 3 0.33961766 9.2416 0.0000 43 3 0.37901886 10.3137 0.0000 44 1 0.38025061 10.3472 0.0000 45 1 0.41027792 11.1643 0.0000 46 3 0.41108341 11.1863 0.0000 47 3 0.42704028 11.6205 0.0000 48 1 0.43999641 11.9730 0.0000 49 3 0.45218684 12.3048 0.0000 50 1 0.47597992 12.9522 0.0000 51 1 0.52741307 14.3518 0.0000 52 3 0.54429993 14.8113 0.0000 53 1 0.57566563 15.6648 0.0000 54 3 0.59943348 16.3116 0.0000 55 3 0.62413809 16.9838 0.0000 56 1 0.63824029 17.3676 0.0000 57 1 0.68122124 18.5372 0.0000 58 3 0.71490351 19.4537 0.0000 59 1 0.77826957 21.1780 0.0000 60 3 0.79391488 21.6037 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02014891 -272.6648 1 2.000000 1 bu 2 2 - 2 1 ag -10.02010403 -272.6636 1 2.000000 1 ag 3 3 - 4 1 e? -10.00843277 -272.3460 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00645609 -272.2922 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00569674 -272.2715 1 2.000000 4 bu 6 8 - 8 4 ag -10.00555476 -272.2677 1 2.000000 4 ag 7 9 - 10 3 e? -9.99279161 -271.9203 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80897445 -22.0135 1 2.000000 6 ag 9 12 - 12 6 bu -0.75359567 -20.5066 1 2.000000 6 bu 10 13 - 13 7 ag -0.71773442 -19.5307 1 2.000000 7 ag 11 14 - 14 7 bu -0.69897994 -19.0204 1 2.000000 7 bu 12 15 - 15 8 bu -0.66741659 -18.1615 1 2.000000 8 bu 13 16 - 16 8 ag -0.58788920 -15.9974 1 2.000000 8 ag 14 17 - 17 9 ag -0.55884793 -15.2072 1 2.000000 9 ag 15 18 - 18 9 bu -0.53200470 -14.4767 1 2.000000 9 bu 16 19 - 19 10 ag -0.50996178 -13.8769 1 2.000000 10 ag 17 20 - 20 11 ag -0.45737991 -12.4461 1 2.000000 11 ag 18 21 - 21 10 bu -0.43902245 -11.9465 1 2.000000 10 bu 19 22 - 22 11 bu -0.41039421 -11.1675 1 2.000000 11 bu 20 23 - 23 12 bu -0.39749224 -10.8164 1 2.000000 12 bu 21 24 - 24 12 ag -0.39589301 -10.7729 1 2.000000 12 ag 22 25 - 25 13 bu -0.37255978 -10.1380 1 2.000000 13 bu 23 26 - 26 14 bu -0.35196010 -9.5774 1 2.000000 14 bu 24 27 - 27 13 ag -0.34772501 -9.4622 1 2.000000 13 ag 25 28 - 28 1 au -0.32400852 -8.8168 1 2.000000 1 au 26 29 - 29 15 bu -0.31133179 -8.4719 1 2.000000 15 bu 27 30 - 30 14 ag -0.29376028 -7.9937 1 2.000000 14 ag 28 31 - 31 15 ag -0.28572781 -7.7751 1 2.000000 15 ag 29 32 - 32 1 bg -0.26316833 -7.1612 1 2.000000 1 bg 30 33 - 33 2 au -0.21234470 -5.7782 1 2.000000 2 au 31 34 - 34 2 bg -0.19440418 -5.2901 1 2.000000 2 bg 32 35 - 35 3 bg -0.15322330 -4.1695 1 2.000000 3 bg 33 36 - 36 3 au 0.03735036 1.0164 1 0.000000 3 au 34 37 - 37 4 au 0.09059023 2.4651 1 0.000000 4 au 35 38 - 38 4 bg 0.10995409 2.9920 1 0.000000 4 bg 36 39 - 39 5 au 0.18151781 4.9394 1 0.000000 5 au 37 40 - 40 5 bg 0.27232310 7.4104 1 0.000000 5 bg 38 41 - 41 16 ag 0.33141738 9.0184 1 0.000000 16 ag 39 42 - 42 16 bu 0.33961766 9.2416 1 0.000000 16 bu 40 43 - 43 17 bu 0.37901886 10.3137 1 0.000000 17 bu 41 44 - 44 17 ag 0.38025061 10.3472 1 0.000000 17 ag 42 45 - 45 18 ag 0.41027792 11.1643 1 0.000000 18 ag 43 46 - 46 18 bu 0.41108341 11.1863 1 0.000000 18 bu 44 47 - 47 19 bu 0.42704028 11.6205 1 0.000000 19 bu 45 48 - 48 19 ag 0.43999641 11.9730 1 0.000000 19 ag 46 49 - 49 20 bu 0.45218684 12.3048 1 0.000000 20 bu 47 50 - 50 20 ag 0.47597992 12.9522 1 0.000000 20 ag 48 51 - 51 21 ag 0.52741307 14.3518 1 0.000000 21 ag 49 52 - 52 21 bu 0.54429993 14.8113 1 0.000000 21 bu 50 53 - 53 22 ag 0.57566563 15.6648 1 0.000000 22 ag 51 54 - 54 22 bu 0.59943348 16.3116 1 0.000000 22 bu 52 55 - 55 23 bu 0.62413809 16.9838 1 0.000000 23 bu 53 56 - 56 23 ag 0.63824029 17.3676 1 0.000000 23 ag 54 57 - 57 24 ag 0.68122124 18.5372 1 0.000000 24 ag 55 58 - 58 24 bu 0.71490351 19.4537 1 0.000000 24 bu 56 59 - 59 25 ag 0.77826957 21.1780 1 0.000000 25 ag 57 60 - 60 25 bu 0.79391488 21.6037 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. 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0.1968 0.1566 0.0000 0.0552 0.2438 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2979 0.0000 0.0000 21 5 c s 0.0413 0.0447 0.0139 -0.0185 -0.0207 -0.0057 0.0070 0.0000 0.0137 0.0085 22 5 c s -0.1344 -0.1559 -0.0438 0.0687 0.0659 0.0155 -0.0234 0.0000 -0.0468 -0.0231 23 5 c x 0.0692 0.1639 -0.2303 -0.0654 0.2227 -0.0345 0.0292 0.0000 -0.1410 -0.1307 24 5 c y 0.1228 -0.1448 -0.1087 0.1240 -0.1860 -0.2025 0.1504 0.0000 -0.0395 0.2102 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2978 0.0000 0.0000 26 6 c s -0.0413 -0.0447 -0.0139 -0.0185 0.0207 0.0057 0.0070 0.0000 -0.0137 0.0085 27 6 c s 0.1344 0.1559 0.0438 0.0687 -0.0659 -0.0155 -0.0234 0.0000 0.0468 -0.0231 28 6 c x 0.0692 0.1639 -0.2303 0.0654 0.2227 -0.0345 -0.0292 0.0000 -0.1410 0.1307 29 6 c y 0.1228 -0.1448 -0.1087 -0.1240 -0.1860 -0.2025 -0.1504 0.0000 -0.0395 -0.2102 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2978 0.0000 0.0000 31 7 h s 0.0929 0.2263 -0.0225 -0.0069 -0.2576 -0.0021 0.1532 0.0000 -0.0466 -0.0247 32 8 h s -0.0929 -0.2263 0.0225 -0.0069 0.2576 0.0021 0.1532 0.0000 0.0466 -0.0247 33 9 h s -0.0539 -0.2417 0.1270 0.1141 -0.2123 -0.0432 -0.0044 0.0000 0.0535 0.2425 34 10 h s 0.0539 0.2417 -0.1270 0.1141 0.2123 0.0432 -0.0044 0.0000 -0.0535 0.2425 35 11 c s -0.0165 0.0151 -0.0016 0.0276 0.0014 -0.0020 0.0166 0.0000 -0.0027 0.0192 36 11 c s 0.0504 -0.0419 0.0121 -0.0805 -0.0032 -0.0087 -0.0699 0.0000 0.0066 -0.0803 37 11 c x -0.1932 0.0557 0.0888 0.2643 -0.0055 -0.2349 -0.2211 0.0000 -0.1766 -0.0090 38 11 c y -0.1449 -0.1113 -0.1721 -0.0284 -0.0673 0.1390 0.0412 0.0000 -0.2119 0.2505 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1736 0.0000 0.0000 40 12 c s 0.0165 -0.0151 0.0016 0.0276 -0.0014 0.0020 0.0166 0.0000 0.0027 0.0192 41 12 c s -0.0504 0.0419 -0.0121 -0.0805 0.0032 0.0087 -0.0699 0.0000 -0.0066 -0.0803 42 12 c x -0.1932 0.0557 0.0888 -0.2643 -0.0055 -0.2349 0.2211 0.0000 -0.1766 0.0090 43 12 c y -0.1449 -0.1113 -0.1721 0.0284 -0.0673 0.1390 -0.0412 0.0000 -0.2119 -0.2505 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1736 0.0000 0.0000 45 13 h s -0.1552 -0.0318 0.0160 0.1456 -0.0165 -0.1434 -0.1996 0.0000 -0.2593 0.0670 46 14 h s 0.1552 0.0318 -0.0160 0.1456 0.0165 0.1434 -0.1996 0.0000 0.2593 0.0670 47 15 c s 0.0084 -0.0124 0.0008 0.0044 -0.0046 -0.0200 -0.0101 0.0000 -0.0034 -0.0079 48 15 c s -0.0324 0.0507 0.0088 0.0004 0.0187 0.0548 0.0255 0.0000 0.0139 0.0199 49 15 c x -0.0445 -0.0952 -0.2424 -0.0865 -0.0737 0.1671 0.2791 0.0000 0.1648 0.0590 50 15 c y -0.2271 0.1119 -0.0815 0.3282 -0.0277 -0.2169 0.1131 0.0000 0.1754 -0.1340 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0926 0.0000 0.0000 52 16 c s -0.0084 0.0124 -0.0008 0.0044 0.0046 0.0200 -0.0101 0.0000 0.0034 -0.0079 53 16 c s 0.0324 -0.0507 -0.0088 0.0004 -0.0187 -0.0548 0.0255 0.0000 -0.0139 0.0199 54 16 c x -0.0445 -0.0952 -0.2424 0.0865 -0.0737 0.1671 -0.2791 0.0000 0.1648 -0.0590 55 16 c y -0.2271 0.1119 -0.0815 -0.3282 -0.0277 -0.2169 -0.1131 0.0000 0.1754 0.1340 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0926 0.0000 0.0000 57 17 h s 0.0748 0.0360 0.2176 -0.0229 0.0561 -0.0484 -0.2699 0.0000 -0.2301 0.0513 58 18 h s -0.0748 -0.0360 -0.2176 -0.0229 -0.0561 0.0484 -0.2699 0.0000 0.2301 0.0513 59 19 h s -0.1804 0.1039 -0.0794 0.2623 -0.0204 -0.1611 0.1445 0.0000 0.2109 -0.1341 60 20 h s 0.1804 -0.1039 0.0794 0.2623 0.0204 0.1611 0.1445 0.0000 -0.2109 -0.1341 -0.2857 -0.2632 -0.2123 -0.1944 -0.1532 0.0374 0.0906 0.1100 0.1815 0.2723 31 32 33 34 35 36 37 38 39 40 1 1 c s 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s -0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x 0.2698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 0.3488 0.0179 0.0053 -0.3877 -0.4421 0.0278 -0.0231 -0.4980 0.5433 6 2 c s 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s -0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x -0.2698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y -0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3488 0.0179 -0.0053 0.3877 -0.4421 0.0278 0.0231 -0.4980 -0.5433 11 3 c s 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x -0.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y -0.0966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1275 0.1793 0.4633 -0.2198 0.2356 -0.5808 0.2390 0.1679 -0.4642 16 4 c s 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x 0.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y 0.0966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1275 0.1793 -0.4633 0.2198 0.2356 -0.5808 -0.2390 0.1679 0.4642 21 5 c s -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x 0.2535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y 0.1568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1362 0.1758 0.4583 0.2261 0.2729 0.5555 -0.2311 0.1993 0.4679 26 6 c s -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x -0.2535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y -0.1568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1362 0.1758 -0.4583 -0.2261 0.2729 0.5555 0.2311 0.1993 -0.4679 31 7 h s 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3764 -0.4140 -0.0062 -0.2239 -0.2574 -0.0060 0.5225 0.5281 0.2864 40 12 c s 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3764 -0.4140 0.0062 0.2239 -0.2574 -0.0060 -0.5225 0.5281 -0.2864 45 13 h s 0.1818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2719 -0.4181 0.0029 -0.3969 0.4502 -0.0083 -0.5234 -0.3786 -0.1550 52 16 c s 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2719 -0.4181 -0.0029 0.3969 0.4502 -0.0083 0.5234 -0.3786 0.1550 57 17 h s 0.1137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 606.97 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 606.97 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0002279 0.0002279 0.0005233 -0.0005233 -0.0001321 0.0001321 0.0012034 -0.0012034 e/y -0.0008865 0.0008865 0.0015630 -0.0015630 0.0015939 -0.0015939 0.0013621 -0.0013621 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0006593 0.0006593 -0.0007105 0.0007105 0.0002950 -0.0002950 -0.0011720 0.0011720 e/y 0.0009248 -0.0009248 0.0011732 -0.0011732 -0.0004806 0.0004806 0.0010615 -0.0010615 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0007988 0.0007988 0.0002477 -0.0002477 e/y -0.0011247 0.0011247 0.0010445 -0.0010445 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 617.93 seconds nserch update npts func gnorm alpha icode 16 16 16 -382.30802603 0.00607629 1.00000 1 previous energy -382.30792760 convergence -0.00009842 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1083754 -2.7206942 0.0000000 -0.0002279 -0.0008865 0.0000000 2 c 6.0 -0.1083754 2.7206942 0.0000000 0.0002279 0.0008865 0.0000000 3 c 6.0 -2.2361850 -1.3998739 0.0000000 0.0005233 0.0015630 0.0000000 4 c 6.0 2.2361850 1.3998739 0.0000000 -0.0005233 -0.0015630 0.0000000 5 c 6.0 -2.3524176 1.2489044 0.0000000 -0.0001321 0.0015939 0.0000000 6 c 6.0 2.3524176 -1.2489044 0.0000000 0.0001321 -0.0015939 0.0000000 7 h 1.0 -4.0011046 -2.4865424 0.0000000 0.0012034 0.0013621 0.0000000 8 h 1.0 4.0011046 2.4865424 0.0000000 -0.0012034 -0.0013621 0.0000000 9 h 1.0 -4.2028758 2.1901204 0.0000000 -0.0006593 0.0009248 0.0000000 10 h 1.0 4.2028758 -2.1901204 0.0000000 0.0006593 -0.0009248 0.0000000 11 c 6.0 -0.1429863 5.5552926 0.0000000 -0.0007105 0.0011732 0.0000000 12 c 6.0 0.1429863 -5.5552926 0.0000000 0.0007105 -0.0011732 0.0000000 13 h 1.0 1.7416085 6.4352182 0.0000000 0.0002950 -0.0004806 0.0000000 14 h 1.0 -1.7416085 -6.4352182 0.0000000 -0.0002950 0.0004806 0.0000000 15 c 6.0 -2.2086321 7.0384289 0.0000000 -0.0011720 0.0010615 0.0000000 16 c 6.0 2.2086321 -7.0384289 0.0000000 0.0011720 -0.0010615 0.0000000 17 h 1.0 -4.1310815 6.2610880 0.0000000 -0.0007988 -0.0011247 0.0000000 18 h 1.0 4.1310815 -6.2610880 0.0000000 0.0007988 0.0011247 0.0000000 19 h 1.0 -2.0497994 9.1062571 0.0000000 0.0002477 0.0010445 0.0000000 20 h 1.0 2.0497994 -9.1062571 0.0000000 -0.0002477 -0.0010445 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0015939 ( tolg = 0.0010000 ) previous largest component 0.0030535 ======================================================================================================== commence scf/gradient treatment at 617.93 seconds search 17 ******************* point 17 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1105294 -2.7189242 0.0000000 6.00 c -0.1105294 2.7189242 0.0000000 6.00 c -2.2383918 -1.4036232 0.0000000 6.00 c 2.2383918 1.4036232 0.0000000 6.00 c -2.3547431 1.2444801 0.0000000 6.00 c 2.3547431 -1.2444801 0.0000000 6.00 c -4.0011042 -2.4933018 0.0000000 1.00 h 4.0011042 2.4933018 0.0000000 1.00 h -4.2033702 2.1856917 0.0000000 1.00 h 4.2033702 -2.1856917 0.0000000 1.00 h -0.1441403 5.5539194 0.0000000 6.00 c 0.1441403 -5.5539194 0.0000000 6.00 c 1.7417583 6.4375452 0.0000000 1.00 h -1.7417583 -6.4375452 0.0000000 1.00 h -2.2081939 7.0398764 0.0000000 6.00 c 2.2081939 -7.0398764 0.0000000 6.00 c -4.1309034 6.2686888 0.0000000 1.00 h 4.1309034 -6.2686888 0.0000000 1.00 h -2.0447041 9.1048261 0.0000000 1.00 h 2.0447041 -9.1048261 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6921084 1--6 2.6852338 1-12 2.8351945 2--4 2.6921084 2--5 2.6852338 2-11 2.8351945 3--5 2.6506582 (1.4246025) (1.4209646) (1.5003204) (1.4246025) (1.4209646) (1.5003204) (1.4026680) 3--7 2.0723307 4--6 2.6506582 4--8 2.0723307 5--9 2.0744400 6-10 2.0744400 11-13 2.0826445 11-15 2.5433020 (1.0966303) (1.4026680) (1.0966303) (1.0977464) (1.0977464) (1.1020881) (1.3458576) 12-14 2.0826445 12-16 2.5433020 15-17 2.0716038 15-19 2.0714117 16-18 2.0716038 16-20 2.0714117 (1.1020881) (1.3458576) (1.0962456) (1.0961439) (1.0962456) (1.0961439) =========== bond angles =========== 1--3--5 121.762885 1--3--7 119.029289 1--6--4 120.789016 1--6-10 119.712661 1-12-14 114.425890 1-12-16 126.430182 2--4--6 121.762885 2--4--8 119.029289 2--5--3 120.789016 2--5--9 119.712661 2-11-13 114.425890 2-11-15 126.430182 3--1--6 117.448099 3--1-12 119.926315 3--5--9 119.498323 4--2--5 117.448099 4--2-11 119.926315 4--6-10 119.498323 5--2-11 122.625586 5--3--7 119.207826 6--1-12 122.625586 6--4--8 119.207826 11-15-17 122.393634 11-15-19 121.224055 12-16-18 122.393634 12-16-20 121.224055 13-11-15 119.143928 14-12-16 119.143928 17-15-19 116.382311 18-16-20 116.382311 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 -180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 -180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 617.95 seconds end of 2-electron integral evaluation at 618.17 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.548926730787 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30807699 -827.85700372 -827.85700372 0.00035428 1.000 1.000 0.000000000 2 2 -382.30808073 -827.85700746 -0.00000374 0.00018416 1.000 1.000 0.000000000 3 3 -382.30808172 -827.85700846 -0.00000099 0.00009982 1.000 0.000 0.000000000 4 0 -382.30808207 -827.85700880 -0.00000035 0.00005709 0.000 0.000 0.000000006 5 1 -382.30808223 -827.85700896 -0.00000016 0.00001999 0.000 0.000 0.000000000 6 2 -382.30808224 -827.85700897 0.00000000 0.00000570 0.000 0.000 0.000000000 7 3 -382.30808224 -827.85700897 0.00000000 0.00000284 0.000 0.000 0.000000000 8 4 -382.30808224 -827.85700897 0.00000000 0.00000064 0.000 0.000 0.000000000 9 5 -382.30808224 -827.85700897 0.00000000 0.00000016 0.000 0.000 0.000000000 10 6 -382.30808224 -827.85700897 0.00000000 0.00000002 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 10 cycles at 642.33 seconds -------------- number of quadrature points 110110 integrated electron count 69.9998237347 relative error -0.25E-05 XC energy -46.7802660693 electronic energy -827.8570089665 nuclear energy 445.5489267308 total energy -382.3080822358 convergence on density 0.0000000367 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0003543 ( 30 56) (*) 0.0003543 ( 30 56) 2 0.0001842 ( 30 56) (*) 0.0001842 ( 30 56) 3 0.0000998 ( 30 56) (*) 0.0000998 ( 30 56) 4 0.0000628 ( 30 56) 0.0000571 ( 30 56) (*) 5 0.0000088 ( 35 38) 0.0000200 ( 35 38) (*) 6 0.0000020 ( 34 40) 0.0000057 ( 33 39) (*) 7 0.0000009 ( 33 39) 0.0000028 ( 33 39) (*) 8 0.0000003 ( 31 56) 0.0000006 ( 33 36) (*) 9 0.0000001 ( 32 38) 0.0000002 ( 32 38) (*) 10 0.0000000 ( 31 53) 0.0000000 ( 31 53) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02019767 -272.6661 2.0000 2 1 -10.02015218 -272.6649 2.0000 3 3 -10.00840757 -272.3453 2.0000 4 1 -10.00840651 -272.3453 2.0000 5 3 -10.00655416 -272.2948 2.0000 6 1 -10.00655239 -272.2948 2.0000 7 3 -10.00582252 -272.2749 2.0000 8 1 -10.00568048 -272.2711 2.0000 9 3 -9.99260485 -271.9153 2.0000 10 1 -9.99260477 -271.9153 2.0000 11 1 -0.80883304 -22.0097 2.0000 12 3 -0.75339042 -20.5010 2.0000 13 1 -0.71765925 -19.5287 2.0000 14 3 -0.69922954 -19.0272 2.0000 15 3 -0.66734002 -18.1594 2.0000 16 1 -0.58794902 -15.9991 2.0000 17 1 -0.55891999 -15.2091 2.0000 18 3 -0.53185530 -14.4727 2.0000 19 1 -0.51001835 -13.8784 2.0000 20 1 -0.45737555 -12.4459 2.0000 21 3 -0.43899014 -11.9456 2.0000 22 3 -0.41063279 -11.1740 2.0000 23 3 -0.39752432 -10.8173 2.0000 24 1 -0.39590986 -10.7734 2.0000 25 3 -0.37306425 -10.1517 2.0000 26 3 -0.35166239 -9.5693 2.0000 27 1 -0.34770008 -9.4615 2.0000 28 2 -0.32390308 -8.8139 2.0000 29 3 -0.31130541 -8.4711 2.0000 30 1 -0.29359420 -7.9892 2.0000 31 1 -0.28607085 -7.7845 2.0000 32 4 -0.26300380 -7.1568 2.0000 33 2 -0.21226877 -5.7762 2.0000 34 4 -0.19462923 -5.2962 2.0000 35 4 -0.15307095 -4.1653 2.0000 36 2 0.03722049 1.0128 0.0000 37 2 0.09054457 2.4639 0.0000 38 4 0.10998626 2.9929 0.0000 39 2 0.18138353 4.9357 0.0000 40 4 0.27202551 7.4023 0.0000 41 1 0.33186116 9.0305 0.0000 42 3 0.33993588 9.2502 0.0000 43 3 0.37909723 10.3159 0.0000 44 1 0.38028497 10.3482 0.0000 45 1 0.41065777 11.1747 0.0000 46 3 0.41139318 11.1947 0.0000 47 3 0.42672073 11.6118 0.0000 48 1 0.43926308 11.9531 0.0000 49 3 0.45253664 12.3143 0.0000 50 1 0.47675636 12.9733 0.0000 51 1 0.52662041 14.3302 0.0000 52 3 0.54445597 14.8155 0.0000 53 1 0.57599646 15.6738 0.0000 54 3 0.59909735 16.3024 0.0000 55 3 0.62421715 16.9860 0.0000 56 1 0.63820193 17.3665 0.0000 57 1 0.68134717 18.5406 0.0000 58 3 0.71445519 19.4415 0.0000 59 1 0.77759374 21.1596 0.0000 60 3 0.79353398 21.5934 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02019767 -272.6661 1 2.000000 1 bu 2 2 - 2 1 ag -10.02015218 -272.6649 1 2.000000 1 ag 3 3 - 4 1 e? -10.00840757 -272.3453 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00655416 -272.2948 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00582252 -272.2749 1 2.000000 4 bu 6 8 - 8 4 ag -10.00568048 -272.2711 1 2.000000 4 ag 7 9 - 10 3 e? -9.99260485 -271.9153 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80883304 -22.0097 1 2.000000 6 ag 9 12 - 12 6 bu -0.75339042 -20.5010 1 2.000000 6 bu 10 13 - 13 7 ag -0.71765925 -19.5287 1 2.000000 7 ag 11 14 - 14 7 bu -0.69922954 -19.0272 1 2.000000 7 bu 12 15 - 15 8 bu -0.66734002 -18.1594 1 2.000000 8 bu 13 16 - 16 8 ag -0.58794902 -15.9991 1 2.000000 8 ag 14 17 - 17 9 ag -0.55891999 -15.2091 1 2.000000 9 ag 15 18 - 18 9 bu -0.53185530 -14.4727 1 2.000000 9 bu 16 19 - 19 10 ag -0.51001835 -13.8784 1 2.000000 10 ag 17 20 - 20 11 ag -0.45737555 -12.4459 1 2.000000 11 ag 18 21 - 21 10 bu -0.43899014 -11.9456 1 2.000000 10 bu 19 22 - 22 11 bu -0.41063279 -11.1740 1 2.000000 11 bu 20 23 - 23 12 bu -0.39752432 -10.8173 1 2.000000 12 bu 21 24 - 24 12 ag -0.39590986 -10.7734 1 2.000000 12 ag 22 25 - 25 13 bu -0.37306425 -10.1517 1 2.000000 13 bu 23 26 - 26 14 bu -0.35166239 -9.5693 1 2.000000 14 bu 24 27 - 27 13 ag -0.34770008 -9.4615 1 2.000000 13 ag 25 28 - 28 1 au -0.32390308 -8.8139 1 2.000000 1 au 26 29 - 29 15 bu -0.31130541 -8.4711 1 2.000000 15 bu 27 30 - 30 14 ag -0.29359420 -7.9892 1 2.000000 14 ag 28 31 - 31 15 ag -0.28607085 -7.7845 1 2.000000 15 ag 29 32 - 32 1 bg -0.26300380 -7.1568 1 2.000000 1 bg 30 33 - 33 2 au -0.21226877 -5.7762 1 2.000000 2 au 31 34 - 34 2 bg -0.19462923 -5.2962 1 2.000000 2 bg 32 35 - 35 3 bg -0.15307095 -4.1653 1 2.000000 3 bg 33 36 - 36 3 au 0.03722049 1.0128 1 0.000000 3 au 34 37 - 37 4 au 0.09054457 2.4639 1 0.000000 4 au 35 38 - 38 4 bg 0.10998626 2.9929 1 0.000000 4 bg 36 39 - 39 5 au 0.18138353 4.9357 1 0.000000 5 au 37 40 - 40 5 bg 0.27202551 7.4023 1 0.000000 5 bg 38 41 - 41 16 ag 0.33186116 9.0305 1 0.000000 16 ag 39 42 - 42 16 bu 0.33993588 9.2502 1 0.000000 16 bu 40 43 - 43 17 bu 0.37909723 10.3159 1 0.000000 17 bu 41 44 - 44 17 ag 0.38028497 10.3482 1 0.000000 17 ag 42 45 - 45 18 ag 0.41065777 11.1747 1 0.000000 18 ag 43 46 - 46 18 bu 0.41139318 11.1947 1 0.000000 18 bu 44 47 - 47 19 bu 0.42672073 11.6118 1 0.000000 19 bu 45 48 - 48 19 ag 0.43926308 11.9531 1 0.000000 19 ag 46 49 - 49 20 bu 0.45253664 12.3143 1 0.000000 20 bu 47 50 - 50 20 ag 0.47675636 12.9733 1 0.000000 20 ag 48 51 - 51 21 ag 0.52662041 14.3302 1 0.000000 21 ag 49 52 - 52 21 bu 0.54445597 14.8155 1 0.000000 21 bu 50 53 - 53 22 ag 0.57599646 15.6738 1 0.000000 22 ag 51 54 - 54 22 bu 0.59909735 16.3024 1 0.000000 22 bu 52 55 - 55 23 bu 0.62421715 16.9860 1 0.000000 23 bu 53 56 - 56 23 ag 0.63820193 17.3665 1 0.000000 23 ag 54 57 - 57 24 ag 0.68134717 18.5406 1 0.000000 24 ag 55 58 - 58 24 bu 0.71445519 19.4415 1 0.000000 24 bu 56 59 - 59 25 ag 0.77759374 21.1596 1 0.000000 25 ag 57 60 - 60 25 bu 0.79353398 21.5934 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3766 -0.4140 0.0056 -0.2235 0.2569 0.0062 -0.5225 0.5284 0.2865 40 12 c s -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3766 -0.4140 -0.0056 0.2235 0.2569 0.0062 0.5225 0.5284 -0.2865 45 13 h s -0.1819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2722 -0.4182 -0.0035 -0.3970 -0.4499 0.0080 0.5232 -0.3789 -0.1552 52 16 c s -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2722 -0.4182 0.0035 0.3970 -0.4499 0.0080 -0.5232 -0.3789 0.1552 57 17 h s -0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 642.34 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 642.34 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0001363 -0.0001363 -0.0007393 0.0007393 -0.0010990 0.0010990 0.0012808 -0.0012808 e/y -0.0008194 0.0008194 0.0014320 -0.0014320 0.0009423 -0.0009423 0.0013745 -0.0013745 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x -0.0000136 0.0000136 -0.0010973 0.0010973 0.0012027 -0.0012027 -0.0019444 0.0019444 e/y 0.0005839 -0.0005839 0.0005313 -0.0005313 0.0002834 -0.0002834 0.0018092 -0.0018092 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0000516 0.0000516 0.0001914 -0.0001914 e/y -0.0006538 0.0006538 -0.0000157 0.0000157 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 653.30 seconds nserch update npts func gnorm alpha icode 17 17 17 -382.30808224 0.00629089 1.00000 1 previous energy -382.30802603 convergence -0.00005621 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1105294 -2.7189242 0.0000000 0.0001363 -0.0008194 0.0000000 2 c 6.0 -0.1105294 2.7189242 0.0000000 -0.0001363 0.0008194 0.0000000 3 c 6.0 -2.2383918 -1.4036232 0.0000000 -0.0007393 0.0014320 0.0000000 4 c 6.0 2.2383918 1.4036232 0.0000000 0.0007393 -0.0014320 0.0000000 5 c 6.0 -2.3547431 1.2444801 0.0000000 -0.0010990 0.0009423 0.0000000 6 c 6.0 2.3547431 -1.2444801 0.0000000 0.0010990 -0.0009423 0.0000000 7 h 1.0 -4.0011042 -2.4933018 0.0000000 0.0012808 0.0013745 0.0000000 8 h 1.0 4.0011042 2.4933018 0.0000000 -0.0012808 -0.0013745 0.0000000 9 h 1.0 -4.2033702 2.1856917 0.0000000 -0.0000136 0.0005839 0.0000000 10 h 1.0 4.2033702 -2.1856917 0.0000000 0.0000136 -0.0005839 0.0000000 11 c 6.0 -0.1441403 5.5539194 0.0000000 -0.0010973 0.0005313 0.0000000 12 c 6.0 0.1441403 -5.5539194 0.0000000 0.0010973 -0.0005313 0.0000000 13 h 1.0 1.7417583 6.4375452 0.0000000 0.0012027 0.0002834 0.0000000 14 h 1.0 -1.7417583 -6.4375452 0.0000000 -0.0012027 -0.0002834 0.0000000 15 c 6.0 -2.2081939 7.0398764 0.0000000 -0.0019444 0.0018092 0.0000000 16 c 6.0 2.2081939 -7.0398764 0.0000000 0.0019444 -0.0018092 0.0000000 17 h 1.0 -4.1309034 6.2686888 0.0000000 -0.0000516 -0.0006538 0.0000000 18 h 1.0 4.1309034 -6.2686888 0.0000000 0.0000516 0.0006538 0.0000000 19 h 1.0 -2.0447041 9.1048261 0.0000000 0.0001914 -0.0000157 0.0000000 20 h 1.0 2.0447041 -9.1048261 0.0000000 -0.0001914 0.0000157 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0019444 ( tolg = 0.0010000 ) previous largest component 0.0015939 ======================================================================================================== commence scf/gradient treatment at 653.30 seconds search 18 ******************* point 18 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1139138 -2.7164281 0.0000000 6.00 c -0.1139138 2.7164281 0.0000000 6.00 c -2.2398870 -1.4100531 0.0000000 6.00 c 2.2398870 1.4100531 0.0000000 6.00 c -2.3568487 1.2375392 0.0000000 6.00 c 2.3568487 -1.2375392 0.0000000 6.00 c -4.0012855 -2.5037165 0.0000000 1.00 h 4.0012855 2.5037165 0.0000000 1.00 h -4.2045225 2.1784174 0.0000000 1.00 h 4.2045225 -2.1784174 0.0000000 1.00 h -0.1451812 5.5511469 0.0000000 6.00 c 0.1451812 -5.5511469 0.0000000 6.00 c 1.7400103 6.4392774 0.0000000 1.00 h -1.7400103 -6.4392774 0.0000000 1.00 h -2.2056665 7.0413585 0.0000000 6.00 c 2.2056665 -7.0413585 0.0000000 6.00 c -4.1312206 6.2816225 0.0000000 1.00 h 4.1312206 -6.2816225 0.0000000 1.00 h -2.0375144 9.1044387 0.0000000 1.00 h 2.0375144 -9.1044387 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6920241 1--6 2.6866092 1-12 2.8348912 2--4 2.6920241 2--5 2.6866092 2-11 2.8348912 3--5 2.6501746 (1.4245579) (1.4216925) (1.5001600) (1.4245579) (1.4216925) (1.5001600) (1.4024121) 3--7 2.0733124 4--6 2.6501746 4--8 2.0733124 5--9 2.0734392 6-10 2.0734392 11-13 2.0839200 11-15 2.5428979 (1.0971498) (1.4024121) (1.0971498) (1.0972169) (1.0972169) (1.1027631) (1.3456437) 12-14 2.0839200 12-16 2.5428979 15-17 2.0700139 15-19 2.0699216 16-18 2.0700139 16-20 2.0699216 (1.1027631) (1.3456437) (1.0954043) (1.0953554) (1.0954043) (1.0953554) =========== bond angles =========== 1--3--5 121.560055 1--3--7 119.133029 1--6--4 120.869546 1--6-10 119.614718 1-12-14 114.593586 1-12-16 126.507662 2--4--6 121.560055 2--4--8 119.133029 2--5--3 120.869546 2--5--9 119.614718 2-11-13 114.593586 2-11-15 126.507662 3--1--6 117.570399 3--1-12 119.662520 3--5--9 119.515736 4--2--5 117.570399 4--2-11 119.662520 4--6-10 119.515736 5--2-11 122.767081 5--3--7 119.306916 6--1-12 122.767081 6--4--8 119.306916 11-15-17 122.592359 11-15-19 121.216093 12-16-18 122.592359 12-16-20 121.216093 13-11-15 118.898752 14-12-16 118.898752 17-15-19 116.191548 18-16-20 116.191548 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 653.31 seconds end of 2-electron integral evaluation at 653.54 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.521237935067 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30813085 -827.82936879 -827.82936879 0.00055933 1.000 1.000 0.000000000 2 2 -382.30813865 -827.82937658 -0.00000779 0.00027350 1.000 1.000 0.000000000 3 3 -382.30814080 -827.82937874 -0.00000215 0.00015263 1.000 0.000 0.000000000 4 0 -382.30814150 -827.82937944 -0.00000070 0.00008219 0.000 0.000 0.000000008 5 1 -382.30814182 -827.82937976 -0.00000032 0.00001397 0.000 0.000 0.000000001 6 2 -382.30814182 -827.82937976 0.00000000 0.00000548 0.000 0.000 0.000000000 7 3 -382.30814182 -827.82937976 0.00000000 0.00000139 0.000 0.000 0.000000000 8 4 -382.30814182 -827.82937976 0.00000000 0.00000041 0.000 0.000 0.000000000 9 5 -382.30814182 -827.82937976 0.00000000 0.00000009 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 9 cycles at 675.29 seconds -------------- number of quadrature points 110111 integrated electron count 69.9998120055 relative error -0.27E-05 XC energy -46.7804990807 electronic energy -827.8293797583 nuclear energy 445.5212379351 total energy -382.3081418233 convergence on density 0.0000001151 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0005593 ( 26 60) (*) 0.0005593 ( 26 60) 2 0.0002735 ( 26 60) (*) 0.0002735 ( 26 60) 3 0.0001526 ( 26 60) (*) 0.0001526 ( 26 60) 4 0.0000911 ( 30 56) 0.0000822 ( 30 56) (*) 5 0.0000078 ( 35 38) 0.0000140 ( 35 38) (*) 6 0.0000027 ( 34 40) 0.0000055 ( 34 40) (*) 7 0.0000007 ( 30 56) 0.0000014 ( 35 38) (*) 8 0.0000002 ( 31 56) 0.0000004 ( 35 38) (*) 9 0.0000001 ( 30 56) 0.0000001 ( 33 36) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02029444 -272.6687 2.0000 2 1 -10.02024825 -272.6675 2.0000 3 3 -10.00837274 -272.3443 2.0000 4 1 -10.00837170 -272.3443 2.0000 5 1 -10.00666892 -272.2980 2.0000 6 3 -10.00666889 -272.2980 2.0000 7 3 -10.00597549 -272.2791 2.0000 8 1 -10.00583264 -272.2752 2.0000 9 3 -9.99240816 -271.9099 2.0000 10 1 -9.99240808 -271.9099 2.0000 11 1 -0.80882725 -22.0095 2.0000 12 3 -0.75331164 -20.4989 2.0000 13 1 -0.71766551 -19.5289 2.0000 14 3 -0.69946420 -19.0336 2.0000 15 3 -0.66734200 -18.1595 2.0000 16 1 -0.58805000 -16.0018 2.0000 17 1 -0.55894897 -15.2099 2.0000 18 3 -0.53174142 -14.4696 2.0000 19 1 -0.51008854 -13.8804 2.0000 20 1 -0.45743097 -12.4475 2.0000 21 3 -0.43893324 -11.9441 2.0000 22 3 -0.41082277 -11.1792 2.0000 23 3 -0.39756210 -10.8183 2.0000 24 1 -0.39591018 -10.7734 2.0000 25 3 -0.37355633 -10.1651 2.0000 26 3 -0.35134565 -9.5607 2.0000 27 1 -0.34751240 -9.4564 2.0000 28 2 -0.32392113 -8.8144 2.0000 29 3 -0.31127390 -8.4703 2.0000 30 1 -0.29331289 -7.9815 2.0000 31 1 -0.28657006 -7.7980 2.0000 32 4 -0.26297650 -7.1560 2.0000 33 2 -0.21226123 -5.7760 2.0000 34 4 -0.19483974 -5.3019 2.0000 35 4 -0.15300027 -4.1634 2.0000 36 2 0.03718162 1.0118 0.0000 37 2 0.09046864 2.4618 0.0000 38 4 0.11013328 2.9969 0.0000 39 2 0.18140455 4.9363 0.0000 40 4 0.27186601 7.3979 0.0000 41 1 0.33211373 9.0374 0.0000 42 3 0.34033563 9.2611 0.0000 43 3 0.37896185 10.3122 0.0000 44 1 0.38034858 10.3499 0.0000 45 1 0.41094926 11.1826 0.0000 46 3 0.41181521 11.2062 0.0000 47 3 0.42610575 11.5950 0.0000 48 1 0.43868827 11.9374 0.0000 49 3 0.45286363 12.3232 0.0000 50 1 0.47763307 12.9972 0.0000 51 1 0.52601771 14.3138 0.0000 52 3 0.54473979 14.8233 0.0000 53 1 0.57599028 15.6736 0.0000 54 3 0.59877925 16.2938 0.0000 55 3 0.62448882 16.9934 0.0000 56 1 0.63819656 17.3664 0.0000 57 1 0.68188214 18.5551 0.0000 58 3 0.71461087 19.4457 0.0000 59 1 0.77737490 21.1537 0.0000 60 3 0.79330366 21.5871 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02029444 -272.6687 1 2.000000 1 bu 2 2 - 2 1 ag -10.02024825 -272.6675 1 2.000000 1 ag 3 3 - 4 1 e? -10.00837274 -272.3443 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00666892 -272.2980 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00597549 -272.2791 1 2.000000 4 bu 6 8 - 8 4 ag -10.00583264 -272.2752 1 2.000000 4 ag 7 9 - 10 3 e? -9.99240816 -271.9099 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80882725 -22.0095 1 2.000000 6 ag 9 12 - 12 6 bu -0.75331164 -20.4989 1 2.000000 6 bu 10 13 - 13 7 ag -0.71766551 -19.5289 1 2.000000 7 ag 11 14 - 14 7 bu -0.69946420 -19.0336 1 2.000000 7 bu 12 15 - 15 8 bu -0.66734200 -18.1595 1 2.000000 8 bu 13 16 - 16 8 ag -0.58805000 -16.0018 1 2.000000 8 ag 14 17 - 17 9 ag -0.55894897 -15.2099 1 2.000000 9 ag 15 18 - 18 9 bu -0.53174142 -14.4696 1 2.000000 9 bu 16 19 - 19 10 ag -0.51008854 -13.8804 1 2.000000 10 ag 17 20 - 20 11 ag -0.45743097 -12.4475 1 2.000000 11 ag 18 21 - 21 10 bu -0.43893324 -11.9441 1 2.000000 10 bu 19 22 - 22 11 bu -0.41082277 -11.1792 1 2.000000 11 bu 20 23 - 23 12 bu -0.39756210 -10.8183 1 2.000000 12 bu 21 24 - 24 12 ag -0.39591018 -10.7734 1 2.000000 12 ag 22 25 - 25 13 bu -0.37355633 -10.1651 1 2.000000 13 bu 23 26 - 26 14 bu -0.35134565 -9.5607 1 2.000000 14 bu 24 27 - 27 13 ag -0.34751240 -9.4564 1 2.000000 13 ag 25 28 - 28 1 au -0.32392113 -8.8144 1 2.000000 1 au 26 29 - 29 15 bu -0.31127390 -8.4703 1 2.000000 15 bu 27 30 - 30 14 ag -0.29331289 -7.9815 1 2.000000 14 ag 28 31 - 31 15 ag -0.28657006 -7.7980 1 2.000000 15 ag 29 32 - 32 1 bg -0.26297650 -7.1560 1 2.000000 1 bg 30 33 - 33 2 au -0.21226123 -5.7760 1 2.000000 2 au 31 34 - 34 2 bg -0.19483974 -5.3019 1 2.000000 2 bg 32 35 - 35 3 bg -0.15300027 -4.1634 1 2.000000 3 bg 33 36 - 36 3 au 0.03718162 1.0118 1 0.000000 3 au 34 37 - 37 4 au 0.09046864 2.4618 1 0.000000 4 au 35 38 - 38 4 bg 0.11013328 2.9969 1 0.000000 4 bg 36 39 - 39 5 au 0.18140455 4.9363 1 0.000000 5 au 37 40 - 40 5 bg 0.27186601 7.3979 1 0.000000 5 bg 38 41 - 41 16 ag 0.33211373 9.0374 1 0.000000 16 ag 39 42 - 42 16 bu 0.34033563 9.2611 1 0.000000 16 bu 40 43 - 43 17 bu 0.37896185 10.3122 1 0.000000 17 bu 41 44 - 44 17 ag 0.38034858 10.3499 1 0.000000 17 ag 42 45 - 45 18 ag 0.41094926 11.1826 1 0.000000 18 ag 43 46 - 46 18 bu 0.41181521 11.2062 1 0.000000 18 bu 44 47 - 47 19 bu 0.42610575 11.5950 1 0.000000 19 bu 45 48 - 48 19 ag 0.43868827 11.9374 1 0.000000 19 ag 46 49 - 49 20 bu 0.45286363 12.3232 1 0.000000 20 bu 47 50 - 50 20 ag 0.47763307 12.9972 1 0.000000 20 ag 48 51 - 51 21 ag 0.52601771 14.3138 1 0.000000 21 ag 49 52 - 52 21 bu 0.54473979 14.8233 1 0.000000 21 bu 50 53 - 53 22 ag 0.57599028 15.6736 1 0.000000 22 ag 51 54 - 54 22 bu 0.59877925 16.2938 1 0.000000 22 bu 52 55 - 55 23 bu 0.62448882 16.9934 1 0.000000 23 bu 53 56 - 56 23 ag 0.63819656 17.3664 1 0.000000 23 ag 54 57 - 57 24 ag 0.68188214 18.5551 1 0.000000 24 ag 55 58 - 58 24 bu 0.71461087 19.4457 1 0.000000 24 bu 56 59 - 59 25 ag 0.77737490 21.1537 1 0.000000 25 ag 57 60 - 60 25 bu 0.79330366 21.5871 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0203 -10.0202 -10.0084 -10.0084 -10.0067 -10.0067 -10.0060 -10.0058 -9.9924 -9.9924 1 2 3 4 5 6 7 8 9 10 1 1 c s -0.6993 -0.6993 0.0287 -0.0289 0.0055 0.0276 -0.0062 -0.0284 0.0002 -0.0002 2 1 c s -0.0315 -0.0313 -0.0041 0.0040 -0.0015 -0.0080 0.0018 0.0074 0.0002 -0.0002 3 1 c x 0.0001 0.0001 -0.0002 0.0002 -0.0052 -0.0011 -0.0051 -0.0011 0.0000 0.0000 4 1 c y -0.0009 -0.0006 0.0042 -0.0042 -0.0008 -0.0033 0.0005 0.0030 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s 0.6993 -0.6993 -0.0287 -0.0289 0.0055 -0.0276 0.0062 -0.0284 -0.0002 -0.0002 7 2 c s 0.0315 -0.0313 0.0041 0.0040 -0.0015 0.0080 -0.0018 0.0074 -0.0002 -0.0002 8 2 c x 0.0001 -0.0001 -0.0002 -0.0002 0.0052 -0.0011 -0.0051 0.0011 0.0000 0.0000 9 2 c y -0.0009 0.0006 0.0042 0.0042 0.0008 -0.0033 0.0005 -0.0030 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s 0.0185 0.0190 -0.0069 0.0099 -0.3918 0.3697 -0.5946 -0.5803 0.0003 -0.0006 12 3 c s 0.0077 0.0069 -0.0004 0.0005 -0.0227 0.0220 -0.0228 -0.0218 0.0000 0.0001 13 3 c x 0.0040 0.0038 -0.0001 0.0002 -0.0002 0.0002 -0.0007 -0.0003 0.0000 0.0000 14 3 c y -0.0019 -0.0023 0.0000 0.0000 -0.0040 0.0042 0.0017 0.0020 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s -0.0185 0.0190 0.0069 0.0099 -0.3918 -0.3697 0.5946 -0.5803 -0.0003 -0.0006 17 4 c s -0.0077 0.0069 0.0004 0.0005 -0.0227 -0.0220 0.0228 -0.0218 0.0000 0.0001 18 4 c x 0.0040 -0.0038 -0.0001 -0.0002 0.0002 0.0002 -0.0007 0.0003 0.0000 0.0000 19 4 c y -0.0019 0.0023 0.0000 0.0000 0.0040 0.0042 0.0017 -0.0020 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s -0.0189 0.0191 0.0062 0.0087 0.5801 -0.5938 -0.3710 -0.3921 -0.0008 -0.0009 22 5 c s -0.0077 0.0069 0.0004 0.0004 0.0292 -0.0298 -0.0108 -0.0118 0.0000 0.0000 23 5 c x -0.0038 0.0036 0.0001 0.0002 0.0006 -0.0008 -0.0002 0.0000 0.0000 0.0000 24 5 c y -0.0022 0.0026 0.0000 0.0000 -0.0029 0.0029 -0.0034 -0.0033 0.0001 0.0001 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 6 c s 0.0189 0.0191 -0.0062 0.0087 0.5801 0.5938 0.3710 -0.3921 0.0008 -0.0009 27 6 c s 0.0077 0.0069 -0.0004 0.0004 0.0292 0.0298 0.0108 -0.0118 0.0000 0.0000 28 6 c x -0.0038 -0.0036 0.0001 -0.0002 -0.0006 -0.0008 -0.0002 0.0000 0.0000 0.0000 29 6 c y -0.0022 -0.0026 0.0000 0.0000 0.0029 0.0029 -0.0034 0.0033 0.0001 -0.0001 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 7 h s -0.0003 -0.0002 0.0001 -0.0001 0.0036 -0.0035 0.0053 0.0053 0.0000 0.0000 32 8 h s 0.0003 -0.0002 -0.0001 -0.0001 0.0036 0.0035 -0.0053 0.0053 0.0000 0.0000 33 9 h s 0.0003 -0.0002 0.0001 0.0001 -0.0054 0.0055 0.0032 0.0036 -0.0001 -0.0001 34 10 h s -0.0003 -0.0002 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0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s 0.2589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s -0.1543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s -0.1543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s -0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x 0.1098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y 0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3767 -0.4140 -0.0042 -0.2233 0.2564 -0.0060 -0.5224 -0.5287 -0.2867 40 12 c s 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s -0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x -0.1098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y -0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3767 -0.4140 0.0042 0.2233 0.2564 -0.0060 0.5224 -0.5287 0.2867 45 13 h s 0.1815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s 0.1815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x -0.0982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y -0.0571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2722 -0.4182 0.0051 -0.3970 -0.4496 -0.0081 0.5231 0.3793 0.1554 52 16 c s 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x 0.0982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y 0.0571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2722 -0.4182 -0.0051 0.3970 -0.4496 -0.0081 -0.5231 0.3793 -0.1554 57 17 h s 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s -0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s -0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 675.29 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 675.29 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0005118 -0.0005118 -0.0012875 0.0012875 -0.0014899 0.0014899 0.0008515 -0.0008515 e/y -0.0005225 0.0005225 0.0008895 -0.0008895 0.0000606 -0.0000606 0.0011191 -0.0011191 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0004144 -0.0004144 -0.0009889 0.0009889 0.0014730 -0.0014730 -0.0018283 0.0018283 e/y 0.0003430 -0.0003430 -0.0000669 0.0000669 0.0009876 -0.0009876 0.0017411 -0.0017411 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0004571 -0.0004571 -0.0000548 0.0000548 e/y 0.0000135 -0.0000135 -0.0006644 0.0006644 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 686.24 seconds nserch update npts func gnorm alpha icode 18 18 18 -382.30814182 0.00610400 1.00000 1 previous energy -382.30808224 convergence -0.00005959 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1139138 -2.7164281 0.0000000 0.0005118 -0.0005225 0.0000000 2 c 6.0 -0.1139138 2.7164281 0.0000000 -0.0005118 0.0005225 0.0000000 3 c 6.0 -2.2398870 -1.4100531 0.0000000 -0.0012875 0.0008895 0.0000000 4 c 6.0 2.2398870 1.4100531 0.0000000 0.0012875 -0.0008895 0.0000000 5 c 6.0 -2.3568487 1.2375392 0.0000000 -0.0014899 0.0000606 0.0000000 6 c 6.0 2.3568487 -1.2375392 0.0000000 0.0014899 -0.0000606 0.0000000 7 h 1.0 -4.0012855 -2.5037165 0.0000000 0.0008515 0.0011191 0.0000000 8 h 1.0 4.0012855 2.5037165 0.0000000 -0.0008515 -0.0011191 0.0000000 9 h 1.0 -4.2045225 2.1784174 0.0000000 0.0004144 0.0003430 0.0000000 10 h 1.0 4.2045225 -2.1784174 0.0000000 -0.0004144 -0.0003430 0.0000000 11 c 6.0 -0.1451812 5.5511469 0.0000000 -0.0009889 -0.0000669 0.0000000 12 c 6.0 0.1451812 -5.5511469 0.0000000 0.0009889 0.0000669 0.0000000 13 h 1.0 1.7400103 6.4392774 0.0000000 0.0014730 0.0009876 0.0000000 14 h 1.0 -1.7400103 -6.4392774 0.0000000 -0.0014730 -0.0009876 0.0000000 15 c 6.0 -2.2056665 7.0413585 0.0000000 -0.0018283 0.0017411 0.0000000 16 c 6.0 2.2056665 -7.0413585 0.0000000 0.0018283 -0.0017411 0.0000000 17 h 1.0 -4.1312206 6.2816225 0.0000000 0.0004571 0.0000135 0.0000000 18 h 1.0 4.1312206 -6.2816225 0.0000000 -0.0004571 -0.0000135 0.0000000 19 h 1.0 -2.0375144 9.1044387 0.0000000 -0.0000548 -0.0006644 0.0000000 20 h 1.0 2.0375144 -9.1044387 0.0000000 0.0000548 0.0006644 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0018283 ( tolg = 0.0010000 ) previous largest component 0.0019444 ======================================================================================================== commence scf/gradient treatment at 686.24 seconds search 19 ******************* point 19 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1162769 -2.7147905 0.0000000 6.00 c -0.1162769 2.7147905 0.0000000 6.00 c -2.2398026 -1.4154001 0.0000000 6.00 c 2.2398026 1.4154001 0.0000000 6.00 c -2.3574186 1.2325108 0.0000000 6.00 c 2.3574186 -1.2325108 0.0000000 6.00 c -4.0011760 -2.5124892 0.0000000 1.00 h 4.0011760 2.5124892 0.0000000 1.00 h -4.2060124 2.1722168 0.0000000 1.00 h 4.2060124 -2.1722168 0.0000000 1.00 h -0.1455625 5.5487754 0.0000000 6.00 c 0.1455625 -5.5487754 0.0000000 6.00 c 1.7371928 6.4391629 0.0000000 1.00 h -1.7371928 -6.4391629 0.0000000 1.00 h -2.2026278 7.0420465 0.0000000 6.00 c 2.2026278 -7.0420465 0.0000000 6.00 c -4.1321698 6.2921887 0.0000000 1.00 h 4.1321698 -6.2921887 0.0000000 1.00 h -2.0314476 9.1053946 0.0000000 1.00 h 2.0314476 -9.1053946 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6906366 1--6 2.6869815 1-12 2.8341363 2--4 2.6906366 2--5 2.6869815 2-11 2.8341363 3--5 2.6505218 (1.4238237) (1.4218895) (1.4997604) (1.4238237) (1.4218895) (1.4997604) (1.4025958) 3--7 2.0751002 4--6 2.6505218 4--8 2.0751002 5--9 2.0737277 6-10 2.0737277 11-13 2.0826804 11-15 2.5419238 (1.0980958) (1.4025958) (1.0980958) (1.0973695) (1.0973695) (1.1021071) (1.3451282) 12-14 2.0826804 12-16 2.5419238 15-17 2.0701254 15-19 2.0704366 16-18 2.0701254 16-20 2.0704366 (1.1021071) (1.3451282) (1.0954632) (1.0956280) (1.0954632) (1.0956280) =========== bond angles =========== 1--3--5 121.420286 1--3--7 119.205903 1--6--4 120.937129 1--6-10 119.573702 1-12-14 114.718218 1-12-16 126.568819 2--4--6 121.420286 2--4--8 119.205903 2--5--3 120.937129 2--5--9 119.573702 2-11-13 114.718218 2-11-15 126.568819 3--1--6 117.642585 3--1-12 119.469027 3--5--9 119.489169 4--2--5 117.642585 4--2-11 119.469027 4--6-10 119.489169 5--2-11 122.888388 5--3--7 119.373811 6--1-12 122.888388 6--4--8 119.373811 11-15-17 122.786137 11-15-19 121.234228 12-16-18 122.786137 12-16-20 121.234228 13-11-15 118.712963 14-12-16 118.712963 17-15-19 115.979635 18-16-20 115.979635 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 -180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 686.26 seconds end of 2-electron integral evaluation at 686.48 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.546161520396 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30816862 -827.85433014 -827.85433014 0.00044776 1.000 1.000 0.000000000 2 2 -382.30817349 -827.85433501 -0.00000487 0.00021845 1.000 1.000 0.000000000 3 3 -382.30817485 -827.85433637 -0.00000136 0.00012107 1.000 0.000 0.000000000 4 0 -382.30817530 -827.85433682 -0.00000044 0.00006329 0.000 0.000 0.000000006 5 1 -382.30817550 -827.85433702 -0.00000020 0.00001655 0.000 0.000 0.000000001 6 2 -382.30817550 -827.85433702 0.00000000 0.00001219 0.000 0.000 0.000000000 7 3 -382.30817550 -827.85433702 0.00000000 0.00000125 0.000 0.000 0.000000000 8 4 -382.30817550 -827.85433702 0.00000000 0.00000030 0.000 0.000 0.000000000 9 5 -382.30817550 -827.85433702 0.00000000 0.00000010 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 9 cycles at 708.23 seconds -------------- number of quadrature points 110121 integrated electron count 69.9998101638 relative error -0.27E-05 XC energy -46.7809540520 electronic energy -827.8543370229 nuclear energy 445.5461615204 total energy -382.3081755025 convergence on density 0.0000000818 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0004478 ( 26 60) (*) 0.0004478 ( 26 60) 2 0.0002184 ( 26 60) (*) 0.0002184 ( 26 60) 3 0.0001211 ( 26 60) (*) 0.0001211 ( 26 60) 4 0.0000715 ( 26 60) 0.0000633 ( 23 52) (*) 5 0.0000112 ( 33 36) 0.0000166 ( 33 36) (*) 6 0.0000047 ( 35 38) 0.0000122 ( 35 38) (*) 7 0.0000007 ( 28 39) 0.0000012 ( 28 39) (*) 8 0.0000002 ( 28 37) 0.0000003 ( 28 37) (*) 9 0.0000001 ( 34 40) 0.0000001 ( 34 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02036894 -272.6708 2.0000 2 1 -10.02032238 -272.6695 2.0000 3 3 -10.00833298 -272.3433 2.0000 4 1 -10.00833197 -272.3432 2.0000 5 1 -10.00672936 -272.2996 2.0000 6 3 -10.00672820 -272.2996 2.0000 7 3 -10.00605639 -272.2813 2.0000 8 1 -10.00591273 -272.2774 2.0000 9 3 -9.99232693 -271.9077 2.0000 10 1 -9.99232686 -271.9077 2.0000 11 1 -0.80893611 -22.0125 2.0000 12 3 -0.75341182 -20.5016 2.0000 13 1 -0.71774682 -19.5311 2.0000 14 3 -0.69949545 -19.0344 2.0000 15 3 -0.66742527 -18.1617 2.0000 16 1 -0.58812121 -16.0037 2.0000 17 1 -0.55889458 -15.2084 2.0000 18 3 -0.53171099 -14.4687 2.0000 19 1 -0.51010549 -13.8808 2.0000 20 1 -0.45750293 -12.4494 2.0000 21 3 -0.43890169 -11.9432 2.0000 22 3 -0.41081667 -11.1790 2.0000 23 3 -0.39758746 -10.8190 2.0000 24 1 -0.39586874 -10.7722 2.0000 25 3 -0.37370621 -10.1692 2.0000 26 3 -0.35118895 -9.5564 2.0000 27 1 -0.34729586 -9.4505 2.0000 28 2 -0.32403155 -8.8174 2.0000 29 3 -0.31125593 -8.4698 2.0000 30 1 -0.29305429 -7.9745 2.0000 31 1 -0.28693358 -7.8079 2.0000 32 4 -0.26310513 -7.1595 2.0000 33 2 -0.21232246 -5.7776 2.0000 34 4 -0.19486189 -5.3025 2.0000 35 4 -0.15306824 -4.1652 2.0000 36 2 0.03728531 1.0146 0.0000 37 2 0.09036870 2.4591 0.0000 38 4 0.11031074 3.0017 0.0000 39 2 0.18158288 4.9412 0.0000 40 4 0.27192804 7.3996 0.0000 41 1 0.33200440 9.0344 0.0000 42 3 0.34060258 9.2684 0.0000 43 3 0.37870909 10.3053 0.0000 44 1 0.38048019 10.3535 0.0000 45 1 0.41087244 11.1805 0.0000 46 3 0.41195608 11.2100 0.0000 47 3 0.42563135 11.5821 0.0000 48 1 0.43861489 11.9354 0.0000 49 3 0.45287997 12.3236 0.0000 50 1 0.47795068 13.0058 0.0000 51 1 0.52597921 14.3128 0.0000 52 3 0.54492152 14.8282 0.0000 53 1 0.57560252 15.6631 0.0000 54 3 0.59859166 16.2887 0.0000 55 3 0.62479341 17.0017 0.0000 56 1 0.63819045 17.3662 0.0000 57 1 0.68248556 18.5716 0.0000 58 3 0.71530960 19.4648 0.0000 59 1 0.77773860 21.1636 0.0000 60 3 0.79330286 21.5871 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02036894 -272.6708 1 2.000000 1 bu 2 2 - 2 1 ag -10.02032238 -272.6695 1 2.000000 1 ag 3 3 - 4 1 e? -10.00833298 -272.3433 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00672936 -272.2996 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00605639 -272.2813 1 2.000000 4 bu 6 8 - 8 4 ag -10.00591273 -272.2774 1 2.000000 4 ag 7 9 - 10 3 e? -9.99232693 -271.9077 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80893611 -22.0125 1 2.000000 6 ag 9 12 - 12 6 bu -0.75341182 -20.5016 1 2.000000 6 bu 10 13 - 13 7 ag -0.71774682 -19.5311 1 2.000000 7 ag 11 14 - 14 7 bu -0.69949545 -19.0344 1 2.000000 7 bu 12 15 - 15 8 bu -0.66742527 -18.1617 1 2.000000 8 bu 13 16 - 16 8 ag -0.58812121 -16.0037 1 2.000000 8 ag 14 17 - 17 9 ag -0.55889458 -15.2084 1 2.000000 9 ag 15 18 - 18 9 bu -0.53171099 -14.4687 1 2.000000 9 bu 16 19 - 19 10 ag -0.51010549 -13.8808 1 2.000000 10 ag 17 20 - 20 11 ag -0.45750293 -12.4494 1 2.000000 11 ag 18 21 - 21 10 bu -0.43890169 -11.9432 1 2.000000 10 bu 19 22 - 22 11 bu -0.41081667 -11.1790 1 2.000000 11 bu 20 23 - 23 12 bu -0.39758746 -10.8190 1 2.000000 12 bu 21 24 - 24 12 ag -0.39586874 -10.7722 1 2.000000 12 ag 22 25 - 25 13 bu -0.37370621 -10.1692 1 2.000000 13 bu 23 26 - 26 14 bu -0.35118895 -9.5564 1 2.000000 14 bu 24 27 - 27 13 ag -0.34729586 -9.4505 1 2.000000 13 ag 25 28 - 28 1 au -0.32403155 -8.8174 1 2.000000 1 au 26 29 - 29 15 bu -0.31125593 -8.4698 1 2.000000 15 bu 27 30 - 30 14 ag -0.29305429 -7.9745 1 2.000000 14 ag 28 31 - 31 15 ag -0.28693358 -7.8079 1 2.000000 15 ag 29 32 - 32 1 bg -0.26310513 -7.1595 1 2.000000 1 bg 30 33 - 33 2 au -0.21232246 -5.7776 1 2.000000 2 au 31 34 - 34 2 bg -0.19486189 -5.3025 1 2.000000 2 bg 32 35 - 35 3 bg -0.15306824 -4.1652 1 2.000000 3 bg 33 36 - 36 3 au 0.03728531 1.0146 1 0.000000 3 au 34 37 - 37 4 au 0.09036870 2.4591 1 0.000000 4 au 35 38 - 38 4 bg 0.11031074 3.0017 1 0.000000 4 bg 36 39 - 39 5 au 0.18158288 4.9412 1 0.000000 5 au 37 40 - 40 5 bg 0.27192804 7.3996 1 0.000000 5 bg 38 41 - 41 16 ag 0.33200440 9.0344 1 0.000000 16 ag 39 42 - 42 16 bu 0.34060258 9.2684 1 0.000000 16 bu 40 43 - 43 17 bu 0.37870909 10.3053 1 0.000000 17 bu 41 44 - 44 17 ag 0.38048019 10.3535 1 0.000000 17 ag 42 45 - 45 18 ag 0.41087244 11.1805 1 0.000000 18 ag 43 46 - 46 18 bu 0.41195608 11.2100 1 0.000000 18 bu 44 47 - 47 19 bu 0.42563135 11.5821 1 0.000000 19 bu 45 48 - 48 19 ag 0.43861489 11.9354 1 0.000000 19 ag 46 49 - 49 20 bu 0.45287997 12.3236 1 0.000000 20 bu 47 50 - 50 20 ag 0.47795068 13.0058 1 0.000000 20 ag 48 51 - 51 21 ag 0.52597921 14.3128 1 0.000000 21 ag 49 52 - 52 21 bu 0.54492152 14.8282 1 0.000000 21 bu 50 53 - 53 22 ag 0.57560252 15.6631 1 0.000000 22 ag 51 54 - 54 22 bu 0.59859166 16.2887 1 0.000000 22 bu 52 55 - 55 23 bu 0.62479341 17.0017 1 0.000000 23 bu 53 56 - 56 23 ag 0.63819045 17.3662 1 0.000000 23 ag 54 57 - 57 24 ag 0.68248556 18.5716 1 0.000000 24 ag 55 58 - 58 24 bu 0.71530960 19.4648 1 0.000000 24 bu 56 59 - 59 25 ag 0.77773860 21.1636 1 0.000000 25 ag 57 60 - 60 25 bu 0.79330286 21.5871 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. ---------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -10.0204 -10.0203 -10.0083 -10.0083 -10.0067 -10.0067 -10.0061 -10.0059 -9.9923 -9.9923 1 2 3 4 5 6 7 8 9 10 1 1 c s 0.6993 0.6993 0.0283 -0.0285 0.0046 0.0278 -0.0052 0.0285 0.0002 -0.0002 2 1 c s 0.0315 0.0313 -0.0041 0.0041 -0.0012 -0.0081 0.0015 -0.0074 0.0002 -0.0002 3 1 c x -0.0001 -0.0001 -0.0002 0.0002 -0.0052 -0.0009 -0.0051 0.0009 0.0000 0.0000 4 1 c y 0.0009 0.0006 0.0042 -0.0042 -0.0007 -0.0033 0.0004 -0.0030 0.0000 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 2 c s -0.6993 0.6993 -0.0283 -0.0285 0.0046 -0.0278 0.0052 0.0285 -0.0002 -0.0002 7 2 c s -0.0315 0.0313 0.0041 0.0041 -0.0012 0.0081 -0.0015 -0.0074 -0.0002 -0.0002 8 2 c x -0.0001 0.0001 -0.0002 -0.0002 0.0052 -0.0009 -0.0051 -0.0009 0.0000 0.0000 9 2 c y 0.0009 -0.0006 0.0042 0.0042 0.0007 -0.0033 0.0004 0.0030 0.0000 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 3 c s -0.0185 -0.0190 -0.0076 0.0107 -0.4106 0.3918 -0.5803 0.5671 0.0003 -0.0006 12 3 c s -0.0077 -0.0069 -0.0005 0.0005 -0.0234 0.0228 -0.0219 0.0210 0.0000 0.0001 13 3 c x -0.0040 -0.0039 -0.0001 0.0002 -0.0002 0.0003 -0.0007 0.0003 0.0000 0.0000 14 3 c y 0.0019 0.0023 0.0000 0.0000 -0.0039 0.0041 0.0019 -0.0021 0.0001 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 4 c s 0.0185 -0.0190 0.0076 0.0107 -0.4106 -0.3918 0.5803 0.5671 -0.0003 -0.0006 17 4 c s 0.0077 -0.0069 0.0005 0.0005 -0.0234 -0.0228 0.0219 0.0210 0.0000 0.0001 18 4 c x -0.0040 0.0039 -0.0001 -0.0002 0.0002 0.0003 -0.0007 -0.0003 0.0000 0.0000 19 4 c y 0.0019 -0.0023 0.0000 0.0000 0.0039 0.0041 0.0019 0.0021 0.0001 0.0000 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 5 c s 0.0188 -0.0191 0.0063 0.0089 0.5669 -0.5794 -0.3931 0.4109 -0.0008 -0.0009 22 5 c s 0.0077 -0.0069 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0.0000 -0.0540 0.2462 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2981 0.0000 0.0000 21 5 c s 0.0422 0.0444 -0.0113 -0.0183 -0.0203 0.0065 -0.0075 0.0000 -0.0138 0.0086 22 5 c s -0.1375 -0.1544 0.0352 0.0681 0.0645 -0.0183 0.0254 0.0000 0.0474 -0.0236 23 5 c x 0.0725 0.1483 0.2347 -0.0652 0.2300 0.0301 -0.0316 0.0000 0.1390 -0.1234 24 5 c y 0.1197 -0.1509 0.1065 0.1251 -0.1824 0.2039 -0.1508 0.0000 0.0387 0.2145 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2977 0.0000 0.0000 26 6 c s -0.0422 -0.0444 0.0113 -0.0183 0.0203 -0.0065 -0.0075 0.0000 0.0138 0.0086 27 6 c s 0.1375 0.1544 -0.0352 0.0681 -0.0645 0.0183 0.0254 0.0000 -0.0474 -0.0236 28 6 c x 0.0725 0.1483 0.2347 0.0652 0.2300 0.0301 0.0316 0.0000 0.1390 0.1234 29 6 c y 0.1197 -0.1509 0.1065 -0.1251 -0.1824 0.2039 0.1508 0.0000 0.0387 -0.2145 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2977 0.0000 0.0000 31 7 h s 0.0983 0.2255 0.0388 -0.0062 -0.2540 0.0054 -0.1552 0.0000 0.0466 -0.0165 32 8 h s -0.0983 -0.2255 -0.0388 -0.0062 0.2540 -0.0054 -0.1552 0.0000 -0.0466 -0.0165 33 9 h s -0.0588 -0.2315 -0.1345 0.1140 -0.2170 0.0462 0.0059 0.0000 -0.0531 0.2376 34 10 h s 0.0588 0.2315 0.1345 0.1140 0.2170 -0.0462 0.0059 0.0000 0.0531 0.2376 35 11 c s -0.0166 0.0151 0.0028 0.0274 0.0016 0.0012 -0.0171 0.0000 0.0025 0.0199 36 11 c s 0.0506 -0.0415 -0.0158 -0.0798 -0.0037 0.0120 0.0722 0.0000 -0.0059 -0.0829 37 11 c x -0.1936 0.0647 -0.0818 0.2640 -0.0045 0.2359 0.2222 0.0000 0.1768 -0.0060 38 11 c y -0.1453 -0.1165 0.1680 -0.0274 -0.0671 -0.1402 -0.0426 0.0000 0.2110 0.2539 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1737 0.0000 0.0000 40 12 c s 0.0166 -0.0151 -0.0028 0.0274 -0.0016 -0.0012 -0.0171 0.0000 -0.0025 0.0199 41 12 c s -0.0506 0.0415 0.0158 -0.0798 0.0037 -0.0120 0.0722 0.0000 0.0059 -0.0829 42 12 c x -0.1936 0.0647 -0.0818 -0.2640 -0.0045 0.2359 -0.2222 0.0000 0.1768 0.0060 43 12 c y -0.1453 -0.1165 0.1680 0.0274 -0.0671 -0.1402 0.0426 0.0000 0.2110 -0.2539 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1737 0.0000 0.0000 45 13 h s -0.1562 -0.0272 -0.0141 0.1461 -0.0161 0.1453 0.2001 0.0000 0.2593 0.0714 46 14 h s 0.1562 0.0272 0.0141 0.1461 0.0161 -0.1453 0.2001 0.0000 -0.2593 0.0714 47 15 c s 0.0077 -0.0119 -0.0013 0.0048 -0.0043 0.0206 0.0106 0.0000 0.0036 -0.0082 48 15 c s -0.0298 0.0496 -0.0067 -0.0014 0.0179 -0.0570 -0.0274 0.0000 -0.0147 0.0210 49 15 c x -0.0464 -0.1043 0.2372 -0.0817 -0.0718 -0.1668 -0.2790 0.0000 -0.1666 0.0535 50 15 c y -0.2248 0.1137 0.0881 0.3291 -0.0224 0.2159 -0.1092 0.0000 -0.1757 -0.1377 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0924 0.0000 0.0000 52 16 c s -0.0077 0.0119 0.0013 0.0048 0.0043 -0.0206 0.0106 0.0000 -0.0036 -0.0082 53 16 c s 0.0298 -0.0496 0.0067 -0.0014 -0.0179 0.0570 -0.0274 0.0000 0.0147 0.0210 54 16 c x -0.0464 -0.1043 0.2372 0.0817 -0.0718 -0.1668 0.2790 0.0000 -0.1666 -0.0535 55 16 c y -0.2248 0.1137 0.0881 -0.3291 -0.0224 0.2159 0.1092 0.0000 -0.1757 0.1377 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0924 0.0000 0.0000 57 17 h s 0.0745 0.0446 -0.2150 -0.0249 0.0531 0.0500 0.2680 0.0000 0.2307 0.0558 58 18 h s -0.0745 -0.0446 0.2150 -0.0249 -0.0531 -0.0500 0.2680 0.0000 -0.2307 0.0558 59 19 h s -0.1781 0.1034 0.0867 0.2619 -0.0164 0.1581 -0.1436 0.0000 -0.2127 -0.1377 60 20 h s 0.1781 -0.1034 -0.0867 0.2619 0.0164 -0.1581 -0.1436 0.0000 0.2127 -0.1377 -0.2869 -0.2631 -0.2123 -0.1949 -0.1531 0.0373 0.0904 0.1103 0.1816 0.2719 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.2738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.1494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 0.3487 -0.0178 0.0052 -0.3880 -0.4429 0.0300 -0.0232 0.4970 0.5430 6 2 c s -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.1494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 -0.3487 -0.0178 -0.0052 0.3880 -0.4429 0.0300 0.0232 0.4970 -0.5430 11 3 c s -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 0.1299 -0.1790 0.4634 -0.2173 0.2344 -0.5818 0.2399 -0.1662 -0.4642 16 4 c s -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 -0.1299 -0.1790 -0.4634 0.2173 0.2344 -0.5818 -0.2399 -0.1662 0.4642 21 5 c s 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 -0.1335 -0.1763 0.4580 0.2286 0.2749 0.5543 -0.2317 -0.1995 0.4674 26 6 c s 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 0.1335 -0.1763 -0.4580 -0.2286 0.2749 0.5543 0.2317 -0.1995 -0.4674 31 7 h s -0.2590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 -0.3767 0.4139 -0.0027 -0.2235 -0.2563 -0.0055 0.5223 -0.5288 0.2869 40 12 c s -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 0.3767 0.4139 0.0027 0.2235 -0.2563 -0.0055 -0.5223 -0.5288 -0.2869 45 13 h s -0.1809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 -0.2720 0.4181 0.0067 -0.3969 0.4495 -0.0087 -0.5232 0.3796 -0.1556 52 16 c s -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 0.2720 0.4181 -0.0067 0.3969 0.4495 -0.0087 0.5232 0.3796 0.1556 57 17 h s -0.1138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 708.24 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 708.24 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0004980 -0.0004980 -0.0007521 0.0007521 -0.0010269 0.0010269 0.0001719 -0.0001719 e/y -0.0001581 0.0001581 0.0001531 -0.0001531 -0.0002892 0.0002892 0.0006623 -0.0006623 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0003191 -0.0003191 -0.0004119 0.0004119 0.0008596 -0.0008596 -0.0008483 0.0008483 e/y 0.0003076 -0.0003076 -0.0001293 0.0001293 0.0011378 -0.0011378 0.0008682 -0.0008682 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x 0.0003101 -0.0003101 -0.0002656 0.0002656 e/y 0.0004081 -0.0004081 -0.0004744 0.0004744 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 719.19 seconds nserch update npts func gnorm alpha icode 19 19 19 -382.30817550 0.00371933 1.00000 1 previous energy -382.30814182 convergence -0.00003368 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1162769 -2.7147905 0.0000000 0.0004980 -0.0001581 0.0000000 2 c 6.0 -0.1162769 2.7147905 0.0000000 -0.0004980 0.0001581 0.0000000 3 c 6.0 -2.2398026 -1.4154001 0.0000000 -0.0007521 0.0001531 0.0000000 4 c 6.0 2.2398026 1.4154001 0.0000000 0.0007521 -0.0001531 0.0000000 5 c 6.0 -2.3574186 1.2325108 0.0000000 -0.0010269 -0.0002892 0.0000000 6 c 6.0 2.3574186 -1.2325108 0.0000000 0.0010269 0.0002892 0.0000000 7 h 1.0 -4.0011760 -2.5124892 0.0000000 0.0001719 0.0006623 0.0000000 8 h 1.0 4.0011760 2.5124892 0.0000000 -0.0001719 -0.0006623 0.0000000 9 h 1.0 -4.2060124 2.1722168 0.0000000 0.0003191 0.0003076 0.0000000 10 h 1.0 4.2060124 -2.1722168 0.0000000 -0.0003191 -0.0003076 0.0000000 11 c 6.0 -0.1455625 5.5487754 0.0000000 -0.0004119 -0.0001293 0.0000000 12 c 6.0 0.1455625 -5.5487754 0.0000000 0.0004119 0.0001293 0.0000000 13 h 1.0 1.7371928 6.4391629 0.0000000 0.0008596 0.0011378 0.0000000 14 h 1.0 -1.7371928 -6.4391629 0.0000000 -0.0008596 -0.0011378 0.0000000 15 c 6.0 -2.2026278 7.0420465 0.0000000 -0.0008483 0.0008682 0.0000000 16 c 6.0 2.2026278 -7.0420465 0.0000000 0.0008483 -0.0008682 0.0000000 17 h 1.0 -4.1321698 6.2921887 0.0000000 0.0003101 0.0004081 0.0000000 18 h 1.0 4.1321698 -6.2921887 0.0000000 -0.0003101 -0.0004081 0.0000000 19 h 1.0 -2.0314476 9.1053946 0.0000000 -0.0002656 -0.0004744 0.0000000 20 h 1.0 2.0314476 -9.1053946 0.0000000 0.0002656 0.0004744 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0011378 ( tolg = 0.0010000 ) previous largest component 0.0018283 ======================================================================================================== commence scf/gradient treatment at 719.19 seconds search 20 ******************* point 20 nuclear coordinates ******************* x y z chg tag ============================================================ 0.1166458 -2.7143888 0.0000000 6.00 c -0.1166458 2.7143888 0.0000000 6.00 c -2.2392860 -1.4172706 0.0000000 6.00 c 2.2392860 1.4172706 0.0000000 6.00 c -2.3567551 1.2310707 0.0000000 6.00 c 2.3567551 -1.2310707 0.0000000 6.00 c -4.0009447 -2.5162963 0.0000000 1.00 h 4.0009447 2.5162963 0.0000000 1.00 h -4.2068094 2.1695281 0.0000000 1.00 h 4.2068094 -2.1695281 0.0000000 1.00 h -0.1454108 5.5477077 0.0000000 6.00 c 0.1454108 -5.5477077 0.0000000 6.00 c 1.7354085 6.4378523 0.0000000 1.00 h -1.7354085 -6.4378523 0.0000000 1.00 h -2.2010031 7.0417896 0.0000000 6.00 c 2.2010031 -7.0417896 0.0000000 6.00 c -4.1327529 6.2955339 0.0000000 1.00 h 4.1327529 -6.2955339 0.0000000 1.00 h -2.0287924 9.1061355 0.0000000 1.00 h 2.0287924 -9.1061355 0.0000000 1.00 h ============================================================ ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866935 1-12 2.8334649 2--4 2.6894108 2--5 2.6866935 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808265 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808265 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375830 1--3--7 119.205574 1--6--4 120.971333 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592735 2--4--6 121.375830 2--4--8 119.205574 2--5--3 120.971333 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592735 3--1--6 117.652837 3--1-12 119.417769 3--5--9 119.436559 4--2--5 117.652837 4--2-11 119.417769 4--6-10 119.436559 5--2-11 122.929394 5--3--7 119.418596 6--1-12 122.929394 6--4--8 119.418596 11-15-17 122.866850 11-15-19 121.242411 12-16-18 122.866850 12-16-20 121.242411 13-11-15 118.661915 14-12-16 118.661915 17-15-19 115.890739 18-16-20 115.890739 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 719.21 seconds end of 2-electron integral evaluation at 719.43 seconds -------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 445.590728311091 use symmetry adapted jacobi diagonalisation convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 ======================================================================================================= cycle total electronic e conv. tester virtual damping diis energy energy shift ======================================================================================================= 1 1 -382.30818599 -827.89891430 -827.89891430 0.00014292 1.000 1.000 0.000000000 2 2 -382.30818676 -827.89891507 -0.00000077 0.00006935 1.000 1.000 0.000000000 3 3 -382.30818696 -827.89891527 -0.00000020 0.00004587 1.000 0.000 0.000000000 4 0 -382.30818704 -827.89891535 -0.00000007 0.00002286 0.000 0.000 0.000000002 5 1 -382.30818707 -827.89891538 -0.00000004 0.00000870 0.000 0.000 0.000000000 6 2 -382.30818707 -827.89891538 0.00000000 0.00000666 0.000 0.000 0.000000000 7 3 -382.30818707 -827.89891538 0.00000000 0.00000153 0.000 0.000 0.000000000 8 4 -382.30818707 -827.89891538 0.00000000 0.00000056 0.000 0.000 0.000000000 9 5 -382.30818707 -827.89891538 0.00000000 0.00000004 0.000 0.000 0.000000000 ---------------- energy converged ---------------- -------------- final energies after 9 cycles at 741.19 seconds -------------- number of quadrature points 110110 integrated electron count 69.9998103626 relative error -0.27E-05 XC energy -46.7813824770 electronic energy -827.8989153846 nuclear energy 445.5907283111 total energy -382.3081870735 convergence on density 0.0000000936 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Tester (domo/vmo) Tester (domo/vmo) 1 0.0001429 ( 26 60) (*) 0.0001429 ( 26 60) 2 0.0000693 ( 26 60) (*) 0.0000693 ( 26 60) 3 0.0000459 ( 23 52) (*) 0.0000459 ( 23 52) 4 0.0000274 ( 23 52) 0.0000229 ( 28 36) (*) 5 0.0000037 ( 33 36) 0.0000087 ( 28 36) (*) 6 0.0000024 ( 35 38) 0.0000067 ( 35 38) (*) 7 0.0000005 ( 35 40) 0.0000015 ( 35 40) (*) 8 0.0000002 ( 32 38) 0.0000006 ( 32 38) (*) 9 0.0000000 ( 35 40) 0.0000000 ( 35 40) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02038581 -272.6712 2.0000 2 1 -10.02033922 -272.6700 2.0000 3 3 -10.00830715 -272.3426 2.0000 4 1 -10.00830615 -272.3425 2.0000 5 1 -10.00673059 -272.2997 2.0000 6 3 -10.00672911 -272.2996 2.0000 7 3 -10.00606270 -272.2815 2.0000 8 1 -10.00591857 -272.2776 2.0000 9 3 -9.99234401 -271.9082 2.0000 10 1 -9.99234393 -271.9082 2.0000 11 1 -0.80904946 -22.0156 2.0000 12 3 -0.75355184 -20.5054 2.0000 13 1 -0.71783036 -19.5333 2.0000 14 3 -0.69942966 -19.0326 2.0000 15 3 -0.66750050 -18.1638 2.0000 16 1 -0.58815881 -16.0048 2.0000 17 1 -0.55882826 -15.2066 2.0000 18 3 -0.53174257 -14.4696 2.0000 19 1 -0.51008708 -13.8803 2.0000 20 1 -0.45755353 -12.4508 2.0000 21 3 -0.43892870 -11.9440 2.0000 22 3 -0.41068588 -11.1754 2.0000 23 3 -0.39761968 -10.8199 2.0000 24 1 -0.39583276 -10.7713 2.0000 25 3 -0.37363168 -10.1671 2.0000 26 3 -0.35118946 -9.5564 2.0000 27 1 -0.34721549 -9.4483 2.0000 28 2 -0.32413371 -8.8202 2.0000 29 3 -0.31126698 -8.4701 2.0000 30 1 -0.29292849 -7.9711 2.0000 31 1 -0.28705153 -7.8111 2.0000 32 4 -0.26324222 -7.1633 2.0000 33 2 -0.21238627 -5.7794 2.0000 34 4 -0.19479988 -5.3008 2.0000 35 4 -0.15315588 -4.1676 2.0000 36 2 0.03738741 1.0174 0.0000 37 2 0.09032719 2.4580 0.0000 38 4 0.11040636 3.0043 0.0000 39 2 0.18174666 4.9456 0.0000 40 4 0.27207488 7.4036 0.0000 41 1 0.33180973 9.0291 0.0000 42 3 0.34068705 9.2707 0.0000 43 3 0.37858545 10.3019 0.0000 44 1 0.38063170 10.3576 0.0000 45 1 0.41067614 11.1752 0.0000 46 3 0.41186992 11.2077 0.0000 47 3 0.42552701 11.5793 0.0000 48 1 0.43883942 11.9415 0.0000 49 3 0.45276332 12.3204 0.0000 50 1 0.47787169 13.0037 0.0000 51 1 0.52620377 14.3189 0.0000 52 3 0.54495185 14.8290 0.0000 53 1 0.57526041 15.6538 0.0000 54 3 0.59862342 16.2895 0.0000 55 3 0.62500138 17.0073 0.0000 56 1 0.63826564 17.3683 0.0000 57 1 0.68280135 18.5802 0.0000 58 3 0.71588796 19.4805 0.0000 59 1 0.77820792 21.1763 0.0000 60 3 0.79344215 21.5909 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.02038581 -272.6712 1 2.000000 1 bu 2 2 - 2 1 ag -10.02033922 -272.6700 1 2.000000 1 ag 3 3 - 4 1 e? -10.00830715 -272.3426 2 4.000000 2 ag 2 bu 4 5 - 6 2 e? -10.00673059 -272.2997 2 4.000000 3 ag 3 bu 5 7 - 7 4 bu -10.00606270 -272.2815 1 2.000000 4 bu 6 8 - 8 4 ag -10.00591857 -272.2776 1 2.000000 4 ag 7 9 - 10 3 e? -9.99234401 -271.9082 2 4.000000 5 ag 5 bu 8 11 - 11 6 ag -0.80904946 -22.0156 1 2.000000 6 ag 9 12 - 12 6 bu -0.75355184 -20.5054 1 2.000000 6 bu 10 13 - 13 7 ag -0.71783036 -19.5333 1 2.000000 7 ag 11 14 - 14 7 bu -0.69942966 -19.0326 1 2.000000 7 bu 12 15 - 15 8 bu -0.66750050 -18.1638 1 2.000000 8 bu 13 16 - 16 8 ag -0.58815881 -16.0048 1 2.000000 8 ag 14 17 - 17 9 ag -0.55882826 -15.2066 1 2.000000 9 ag 15 18 - 18 9 bu -0.53174257 -14.4696 1 2.000000 9 bu 16 19 - 19 10 ag -0.51008708 -13.8803 1 2.000000 10 ag 17 20 - 20 11 ag -0.45755353 -12.4508 1 2.000000 11 ag 18 21 - 21 10 bu -0.43892870 -11.9440 1 2.000000 10 bu 19 22 - 22 11 bu -0.41068588 -11.1754 1 2.000000 11 bu 20 23 - 23 12 bu -0.39761968 -10.8199 1 2.000000 12 bu 21 24 - 24 12 ag -0.39583276 -10.7713 1 2.000000 12 ag 22 25 - 25 13 bu -0.37363168 -10.1671 1 2.000000 13 bu 23 26 - 26 14 bu -0.35118946 -9.5564 1 2.000000 14 bu 24 27 - 27 13 ag -0.34721549 -9.4483 1 2.000000 13 ag 25 28 - 28 1 au -0.32413371 -8.8202 1 2.000000 1 au 26 29 - 29 15 bu -0.31126698 -8.4701 1 2.000000 15 bu 27 30 - 30 14 ag -0.29292849 -7.9711 1 2.000000 14 ag 28 31 - 31 15 ag -0.28705153 -7.8111 1 2.000000 15 ag 29 32 - 32 1 bg -0.26324222 -7.1633 1 2.000000 1 bg 30 33 - 33 2 au -0.21238627 -5.7794 1 2.000000 2 au 31 34 - 34 2 bg -0.19479988 -5.3008 1 2.000000 2 bg 32 35 - 35 3 bg -0.15315588 -4.1676 1 2.000000 3 bg 33 36 - 36 3 au 0.03738741 1.0174 1 0.000000 3 au 34 37 - 37 4 au 0.09032719 2.4580 1 0.000000 4 au 35 38 - 38 4 bg 0.11040636 3.0043 1 0.000000 4 bg 36 39 - 39 5 au 0.18174666 4.9456 1 0.000000 5 au 37 40 - 40 5 bg 0.27207488 7.4036 1 0.000000 5 bg 38 41 - 41 16 ag 0.33180973 9.0291 1 0.000000 16 ag 39 42 - 42 16 bu 0.34068705 9.2707 1 0.000000 16 bu 40 43 - 43 17 bu 0.37858545 10.3019 1 0.000000 17 bu 41 44 - 44 17 ag 0.38063170 10.3576 1 0.000000 17 ag 42 45 - 45 18 ag 0.41067614 11.1752 1 0.000000 18 ag 43 46 - 46 18 bu 0.41186992 11.2077 1 0.000000 18 bu 44 47 - 47 19 bu 0.42552701 11.5793 1 0.000000 19 bu 45 48 - 48 19 ag 0.43883942 11.9415 1 0.000000 19 ag 46 49 - 49 20 bu 0.45276332 12.3204 1 0.000000 20 bu 47 50 - 50 20 ag 0.47787169 13.0037 1 0.000000 20 ag 48 51 - 51 21 ag 0.52620377 14.3189 1 0.000000 21 ag 49 52 - 52 21 bu 0.54495185 14.8290 1 0.000000 21 bu 50 53 - 53 22 ag 0.57526041 15.6538 1 0.000000 22 ag 51 54 - 54 22 bu 0.59862342 16.2895 1 0.000000 22 bu 52 55 - 55 23 bu 0.62500138 17.0073 1 0.000000 23 bu 53 56 - 56 23 ag 0.63826564 17.3683 1 0.000000 23 ag 54 57 - 57 24 ag 0.68280135 18.5802 1 0.000000 24 ag 55 58 - 58 24 bu 0.71588796 19.4805 1 0.000000 24 bu 56 59 - 59 25 ag 0.77820792 21.1763 1 0.000000 25 ag 57 60 - 60 25 bu 0.79344215 21.5909 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. 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-0.1993 0.1584 0.0000 -0.0534 0.2465 20 4 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2980 0.0000 0.0000 21 5 c s 0.0422 0.0445 0.0110 -0.0183 0.0203 0.0066 0.0075 0.0000 -0.0138 0.0085 22 5 c s -0.1378 -0.1546 -0.0340 0.0683 -0.0644 -0.0185 -0.0253 0.0000 0.0474 -0.0236 23 5 c x 0.0731 0.1459 -0.2350 -0.0650 -0.2312 0.0295 0.0314 0.0000 0.1388 -0.1228 24 5 c y 0.1195 -0.1517 -0.1057 0.1248 0.1813 0.2049 0.1512 0.0000 0.0381 0.2151 25 5 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2975 0.0000 0.0000 26 6 c s -0.0422 -0.0445 -0.0110 -0.0183 -0.0203 -0.0066 0.0075 0.0000 0.0138 0.0085 27 6 c s 0.1378 0.1546 0.0340 0.0683 0.0644 0.0185 -0.0253 0.0000 -0.0474 -0.0236 28 6 c x 0.0731 0.1459 -0.2350 0.0650 -0.2312 0.0295 -0.0314 0.0000 0.1388 0.1228 29 6 c y 0.1195 -0.1517 -0.1057 -0.1248 0.1813 0.2049 -0.1512 0.0000 0.0381 -0.2151 30 6 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2975 0.0000 0.0000 31 7 h s 0.0986 0.2256 -0.0415 -0.0066 0.2535 0.0064 0.1553 0.0000 0.0463 -0.0157 32 8 h s -0.0986 -0.2256 0.0415 -0.0066 -0.2535 -0.0064 0.1553 0.0000 -0.0463 -0.0157 33 9 h s -0.0595 -0.2299 0.1355 0.1139 0.2178 0.0469 -0.0055 0.0000 -0.0533 0.2373 34 10 h s 0.0595 0.2299 -0.1355 0.1139 -0.2178 -0.0469 -0.0055 0.0000 0.0533 0.2373 35 11 c s -0.0167 0.0150 -0.0029 0.0274 -0.0017 0.0012 0.0172 0.0000 0.0025 0.0200 36 11 c s 0.0510 -0.0410 0.0162 -0.0797 0.0038 0.0121 -0.0725 0.0000 -0.0059 -0.0832 37 11 c x -0.1939 0.0658 0.0804 0.2647 0.0040 0.2361 -0.2213 0.0000 0.1762 -0.0056 38 11 c y -0.1453 -0.1176 -0.1681 -0.0274 0.0673 -0.1394 0.0428 0.0000 0.2107 0.2542 39 11 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 0.0000 0.0000 40 12 c s 0.0167 -0.0150 0.0029 0.0274 0.0017 -0.0012 0.0172 0.0000 -0.0025 0.0200 41 12 c s -0.0510 0.0410 -0.0162 -0.0797 -0.0038 -0.0121 -0.0725 0.0000 0.0059 -0.0832 42 12 c x -0.1939 0.0658 0.0804 -0.2647 0.0040 0.2361 0.2213 0.0000 0.1762 0.0056 43 12 c y -0.1453 -0.1176 -0.1681 0.0274 0.0673 -0.1394 -0.0428 0.0000 0.2107 -0.2542 44 12 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 0.0000 0.0000 45 13 h s -0.1564 -0.0266 0.0134 0.1468 0.0159 0.1459 -0.1994 0.0000 0.2587 0.0718 46 14 h s 0.1564 0.0266 -0.0134 0.1468 -0.0159 -0.1459 -0.1994 0.0000 -0.2587 0.0718 47 15 c s 0.0077 -0.0118 0.0013 0.0049 0.0043 0.0206 -0.0106 0.0000 0.0035 -0.0082 48 15 c s -0.0299 0.0495 0.0065 -0.0014 -0.0177 -0.0572 0.0275 0.0000 -0.0147 0.0210 49 15 c x -0.0458 -0.1059 -0.2367 -0.0824 0.0715 -0.1666 0.2790 0.0000 -0.1670 0.0527 50 15 c y -0.2244 0.1134 -0.0890 0.3288 0.0206 0.2156 0.1099 0.0000 -0.1765 -0.1381 51 15 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0925 0.0000 0.0000 52 16 c s -0.0077 0.0118 -0.0013 0.0049 -0.0043 -0.0206 -0.0106 0.0000 -0.0035 -0.0082 53 16 c s 0.0299 -0.0495 -0.0065 -0.0014 0.0177 0.0572 0.0275 0.0000 0.0147 0.0210 54 16 c x -0.0458 -0.1059 -0.2367 0.0824 0.0715 -0.1666 -0.2790 0.0000 -0.1670 -0.0527 55 16 c y -0.2244 0.1134 -0.0890 -0.3288 0.0206 0.2156 -0.1099 0.0000 -0.1765 0.1381 56 16 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0925 0.0000 0.0000 57 17 h s 0.0736 0.0461 0.2147 -0.0239 -0.0522 0.0503 -0.2682 0.0000 0.2312 0.0565 58 18 h s -0.0736 -0.0461 -0.2147 -0.0239 0.0522 -0.0503 -0.2682 0.0000 -0.2312 0.0565 59 19 h s -0.1776 0.1030 -0.0875 0.2615 0.0149 0.1577 0.1444 0.0000 -0.2136 -0.1383 60 20 h s 0.1776 -0.1030 0.0875 0.2615 -0.0149 -0.1577 0.1444 0.0000 0.2136 -0.1383 -0.2871 -0.2632 -0.2124 -0.1948 -0.1532 0.0374 0.0903 0.1104 0.1817 0.2721 31 32 33 34 35 36 37 38 39 40 1 1 c s -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 1 c s 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 c x -0.2742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 1 c y -0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 1 c z 0.0000 -0.3488 0.0180 -0.0054 0.3879 0.4428 0.0304 -0.0233 0.4971 -0.5432 6 2 c s -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 2 c s 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 2 c x 0.2742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 2 c y 0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 2 c z 0.0000 0.3488 0.0180 0.0054 -0.3879 0.4428 0.0304 0.0233 0.4971 0.5432 11 3 c s -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 3 c s 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 3 c x 0.2122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 3 c y 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 3 c z 0.0000 -0.1304 0.1790 -0.4635 0.2166 -0.2339 -0.5820 0.2399 -0.1665 0.4642 16 4 c s -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 4 c s 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 4 c x -0.2122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 4 c y -0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 4 c z 0.0000 0.1304 0.1790 0.4635 -0.2166 -0.2339 -0.5820 -0.2399 -0.1665 -0.4642 21 5 c s 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 5 c s -0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 5 c x -0.2569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 5 c y -0.1484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 5 c z 0.0000 0.1331 0.1764 -0.4579 -0.2293 -0.2755 0.5540 -0.2317 -0.1995 -0.4673 26 6 c s 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 6 c s -0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 6 c x 0.2569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 6 c y 0.1484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 6 c z 0.0000 -0.1331 0.1764 0.4579 0.2293 -0.2755 0.5540 0.2317 -0.1995 0.4673 31 7 h s -0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 8 h s -0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 9 h s 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 10 h s 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 11 c s -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 11 c s 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 11 c x -0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 11 c y -0.1329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 11 c z 0.0000 0.3766 -0.4139 0.0020 0.2237 0.2563 -0.0051 0.5223 -0.5288 -0.2871 40 12 c s -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 12 c s 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 12 c x 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 12 c y 0.1329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 12 c z 0.0000 -0.3766 -0.4139 -0.0020 -0.2237 0.2563 -0.0051 -0.5223 -0.5288 0.2871 45 13 h s -0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 14 h s -0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 15 c s -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 15 c s 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 15 c x 0.0996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 15 c y 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 15 c z 0.0000 0.2718 -0.4180 -0.0076 0.3969 -0.4496 -0.0091 -0.5233 0.3797 0.1557 52 16 c s -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 16 c s 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 16 c x -0.0996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 16 c y -0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 16 c z 0.0000 -0.2718 -0.4180 0.0076 -0.3969 -0.4496 -0.0091 0.5233 0.3797 -0.1557 57 17 h s -0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 18 h s -0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 19 h s 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 20 h s 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 end of closed shell scf at 741.19 seconds -------------------------------------------------------------------------------------------------------- commence gradient evaluation at 741.20 seconds gradient prefactor threshold 0.100000E-08 Now off to CD_forces Forming 2e gradient contributions 2 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0002616 -0.0002616 -0.0000761 0.0000761 -0.0003315 0.0003315 -0.0002537 0.0002537 e/y 0.0000005 -0.0000005 -0.0001624 0.0001624 -0.0002248 0.0002248 0.0002946 -0.0002946 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 9 10 11 12 13 14 15 16 e/x 0.0000154 -0.0000154 0.0000836 -0.0000836 0.0001313 -0.0001313 -0.0000612 0.0000612 e/y 0.0003504 -0.0003504 0.0001092 -0.0001092 0.0009062 -0.0009062 0.0001224 -0.0001224 e/z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 atom 17 18 19 20 e/x -0.0000273 0.0000273 -0.0003150 0.0003150 e/y 0.0004549 -0.0004549 -0.0000354 0.0000354 e/z 0.0000000 0.0000000 0.0000000 0.0000000 end of calculation of the energy gradient at 752.15 seconds ********************** optimization converged ********************** nserch update npts func gnorm alpha icode 20 20 20 -382.30818707 0.00185448 1.00000 3 previous energy -382.30817550 convergence -0.00001157 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 0.1166458 -2.7143888 0.0000000 0.0002616 0.0000005 0.0000000 2 c 6.0 -0.1166458 2.7143888 0.0000000 -0.0002616 -0.0000005 0.0000000 3 c 6.0 -2.2392860 -1.4172706 0.0000000 -0.0000761 -0.0001624 0.0000000 4 c 6.0 2.2392860 1.4172706 0.0000000 0.0000761 0.0001624 0.0000000 5 c 6.0 -2.3567551 1.2310707 0.0000000 -0.0003315 -0.0002248 0.0000000 6 c 6.0 2.3567551 -1.2310707 0.0000000 0.0003315 0.0002248 0.0000000 7 h 1.0 -4.0009447 -2.5162963 0.0000000 -0.0002537 0.0002946 0.0000000 8 h 1.0 4.0009447 2.5162963 0.0000000 0.0002537 -0.0002946 0.0000000 9 h 1.0 -4.2068094 2.1695281 0.0000000 0.0000154 0.0003504 0.0000000 10 h 1.0 4.2068094 -2.1695281 0.0000000 -0.0000154 -0.0003504 0.0000000 11 c 6.0 -0.1454108 5.5477077 0.0000000 0.0000836 0.0001092 0.0000000 12 c 6.0 0.1454108 -5.5477077 0.0000000 -0.0000836 -0.0001092 0.0000000 13 h 1.0 1.7354085 6.4378523 0.0000000 0.0001313 0.0009062 0.0000000 14 h 1.0 -1.7354085 -6.4378523 0.0000000 -0.0001313 -0.0009062 0.0000000 15 c 6.0 -2.2010031 7.0417896 0.0000000 -0.0000612 0.0001224 0.0000000 16 c 6.0 2.2010031 -7.0417896 0.0000000 0.0000612 -0.0001224 0.0000000 17 h 1.0 -4.1327529 6.2955339 0.0000000 -0.0000273 0.0004549 0.0000000 18 h 1.0 4.1327529 -6.2955339 0.0000000 0.0000273 -0.0004549 0.0000000 19 h 1.0 -2.0287924 9.1061355 0.0000000 -0.0003150 -0.0000354 0.0000000 20 h 1.0 2.0287924 -9.1061355 0.0000000 0.0003150 0.0000354 0.0000000 ***************************************************************************************************************** largest component of gradient 0.0009062 ( tolg = 0.0010000 ) previous largest component 0.0011378 ======================================================================================================== =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866935 1-12 2.8334649 2--4 2.6894108 2--5 2.6866935 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808265 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808265 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375830 1--3--7 119.205574 1--6--4 120.971333 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592735 2--4--6 121.375830 2--4--8 119.205574 2--5--3 120.971333 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592735 3--1--6 117.652837 3--1-12 119.417769 3--5--9 119.436559 4--2--5 117.652837 4--2-11 119.417769 4--6-10 119.436559 5--2-11 122.929394 5--3--7 119.418596 6--1-12 122.929394 6--4--8 119.418596 11-15-17 122.866850 11-15-19 121.242411 12-16-18 122.866850 12-16-20 121.242411 13-11-15 118.661915 14-12-16 118.661915 17-15-19 115.890739 18-16-20 115.890739 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 -180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 -180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 ======================================================================================================== divinylbenzene optimisiation ================================================================================ nuclear energy = 445.590728311091 electronic energy = -827.898915384574 total energy = -382.308187073483 ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.02038581 -272.6712 2.0000 2 1 -10.02033922 -272.6700 2.0000 3 3 -10.00830715 -272.3426 2.0000 4 1 -10.00830615 -272.3425 2.0000 5 1 -10.00673059 -272.2997 2.0000 6 3 -10.00672911 -272.2996 2.0000 7 3 -10.00606270 -272.2815 2.0000 8 1 -10.00591857 -272.2776 2.0000 9 3 -9.99234401 -271.9082 2.0000 10 1 -9.99234393 -271.9082 2.0000 11 1 -0.80904946 -22.0156 2.0000 12 3 -0.75355184 -20.5054 2.0000 13 1 -0.71783036 -19.5333 2.0000 14 3 -0.69942966 -19.0326 2.0000 15 3 -0.66750050 -18.1638 2.0000 16 1 -0.58815881 -16.0048 2.0000 17 1 -0.55882826 -15.2066 2.0000 18 3 -0.53174257 -14.4696 2.0000 19 1 -0.51008708 -13.8803 2.0000 20 1 -0.45755353 -12.4508 2.0000 21 3 -0.43892870 -11.9440 2.0000 22 3 -0.41068588 -11.1754 2.0000 23 3 -0.39761968 -10.8199 2.0000 24 1 -0.39583276 -10.7713 2.0000 25 3 -0.37363168 -10.1671 2.0000 26 3 -0.35118946 -9.5564 2.0000 27 1 -0.34721549 -9.4483 2.0000 28 2 -0.32413371 -8.8202 2.0000 29 3 -0.31126698 -8.4701 2.0000 30 1 -0.29292849 -7.9711 2.0000 31 1 -0.28705153 -7.8111 2.0000 32 4 -0.26324222 -7.1633 2.0000 33 2 -0.21238627 -5.7794 2.0000 34 4 -0.19479988 -5.3008 2.0000 35 4 -0.15315588 -4.1676 2.0000 36 2 0.03738741 1.0174 0.0000 37 2 0.09032719 2.4580 0.0000 38 4 0.11040636 3.0043 0.0000 39 2 0.18174666 4.9456 0.0000 40 4 0.27207488 7.4036 0.0000 41 1 0.33180973 9.0291 0.0000 42 3 0.34068705 9.2707 0.0000 43 3 0.37858545 10.3019 0.0000 44 1 0.38063170 10.3576 0.0000 45 1 0.41067614 11.1752 0.0000 46 3 0.41186992 11.2077 0.0000 47 3 0.42552701 11.5793 0.0000 48 1 0.43883942 11.9415 0.0000 49 3 0.45276332 12.3204 0.0000 50 1 0.47787169 13.0037 0.0000 51 1 0.52620377 14.3189 0.0000 52 3 0.54495185 14.8290 0.0000 53 1 0.57526041 15.6538 0.0000 54 3 0.59862342 16.2895 0.0000 55 3 0.62500138 17.0073 0.0000 56 1 0.63826564 17.3683 0.0000 57 1 0.68280135 18.5802 0.0000 58 3 0.71588796 19.4805 0.0000 59 1 0.77820792 21.1763 0.0000 60 3 0.79344215 21.5909 0.0000 ======================================================== vectors restored from section 1 ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 752.15 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99066 1.98479 2 1 c s 1.14684 1.04816 3 1 c x 0.94536 0.99690 4 1 c y 0.92825 0.97396 5 1 c z 0.99334 0.99243 6 2 c s 1.99066 1.98479 7 2 c s 1.14684 1.04816 8 2 c x 0.94536 0.99690 9 2 c y 0.92825 0.97396 10 2 c z 0.99334 0.99243 11 3 c s 1.99080 1.98529 12 3 c s 1.16050 1.04692 13 3 c x 0.96649 1.00389 14 3 c y 0.95739 1.00603 15 3 c z 1.00154 1.00186 16 4 c s 1.99080 1.98529 17 4 c s 1.16050 1.04692 18 4 c x 0.96649 1.00389 19 4 c y 0.95739 1.00603 20 4 c z 1.00154 1.00186 21 5 c s 1.99077 1.98525 22 5 c s 1.15820 1.04449 23 5 c x 0.97331 1.00879 24 5 c y 0.95377 1.00429 25 5 c z 1.00098 1.00138 26 6 c s 1.99077 1.98525 27 6 c s 1.15820 1.04449 28 6 c x 0.97331 1.00879 29 6 c y 0.95377 1.00429 30 6 c z 1.00098 1.00138 31 7 h s 0.92228 0.95802 32 8 h s 0.92228 0.95802 33 9 h s 0.92085 0.95638 34 10 h s 0.92085 0.95638 35 11 c s 1.99089 1.98538 36 11 c s 1.16352 1.04867 37 11 c x 0.98885 1.02579 38 11 c y 0.93498 0.98160 39 11 c z 0.99808 0.99746 40 12 c s 1.99089 1.98538 41 12 c s 1.16352 1.04867 42 12 c x 0.98885 1.02579 43 12 c y 0.93498 0.98160 44 12 c z 0.99808 0.99746 45 13 h s 0.92306 0.95875 46 14 h s 0.92306 0.95875 47 15 c s 1.99097 1.98568 48 15 c s 1.17805 1.04750 49 15 c x 0.98597 1.02613 50 15 c y 0.99369 1.02533 51 15 c z 1.00607 1.00687 52 16 c s 1.99097 1.98568 53 16 c s 1.17805 1.04750 54 16 c x 0.98597 1.02613 55 16 c y 0.99369 1.02533 56 16 c z 1.00607 1.00687 57 17 h s 0.92378 0.95692 58 18 h s 0.92378 0.95692 59 19 h s 0.92078 0.95508 60 20 h s 0.92078 0.95508 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 6.00445 5.99624 2 c 6.0 6.00445 5.99624 3 c 6.0 6.07672 6.04400 4 c 6.0 6.07672 6.04400 5 c 6.0 6.07703 6.04419 6 c 6.0 6.07703 6.04419 7 h 1.0 0.92228 0.95802 8 h 1.0 0.92228 0.95802 9 h 1.0 0.92085 0.95638 10 h 1.0 0.92085 0.95638 11 c 6.0 6.07632 6.03889 12 c 6.0 6.07632 6.03889 13 h 1.0 0.92306 0.95875 14 h 1.0 0.92306 0.95875 15 c 6.0 6.15474 6.09151 16 c 6.0 6.15474 6.09151 17 h 1.0 0.92378 0.95692 18 h 1.0 0.92378 0.95692 19 h 1.0 0.92078 0.95508 20 h 1.0 0.92078 0.95508 end of wavefunction analysis at 752.16 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 752.16 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 752.16 seconds *summary of dumpfile on ed3 at block 1 * *current length= 389 blocks * *maximum length= 9999999 blocks * *section type block length * 1 3 295 41 * 205 5 273 4 * 206 6 277 4 * 207 7 344 4 * 208 8 348 41 * 209 9 389 1 * 213 13 201 1 * 242 42 336 4 * 244 44 193 7 * 253 53 221 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 281 1 * 467 167 282 13 * 490 51 250 5 * 491 1 61 61 * 492 2 225 25 * 493 15 6 1 * 494 16 343 1 * 495 17 260 13 * 496 18 21 40 * 497 19 255 5 * 499 99 340 3 * 501 21 2 4 * 503 22 206 15 * 504 23 202 4 *summary of vector sections * *section type created: title: * 1 rhf 10:22:15 on Jul 23 divinylbenzene optimisiation file positions lfn block length =================== ed2 1018 1018 ed3 296 296 ed7 67 67 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.00 0.18 0.02 vector generation 0.01 0.00 0.02 0.00 1e-integral evaluation 0.22 0.03 0.24 0.03 2e-integral evaluation 4.80 0.64 4.94 0.66 scf 7.34 0.98 7.78 1.03 1e-integral derivatives 2.19 0.29 2.20 0.29 2e-integral derivatives 11.50 1.53 11.54 1.53 wave-function analysis 0.01 0.00 0.03 0.00 ExCorr. energy 508.26 67.57 508.51 67.49 ExCorr. gradient 217.70 28.94 217.82 28.91 other 0.12 0.02 0.24 0.03 ****************************************************************************** Total 752.16 753.50 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 162287 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt.in0000664000175000017500000000174012106006202021173 0ustar noelnoel00000000000000TITLE Divinylbenzene optimisiation GEOMETRY ANGSTROM -0.29126593 -1.36424454 0.00000000 6 C -1.32704602 -0.42995272 0.00000000 6 C -1.03575481 0.93441021 0.00000000 6 C 0.29126593 1.36424454 0.00000000 6 C 1.32704602 0.42995272 0.00000000 6 C 1.03575481 -0.93441021 0.00000000 6 C -2.37312674 -0.76885967 0.00000000 1 H -1.85222338 1.67097105 0.00000000 1 H 2.37312674 0.76885967 0.00000000 1 H 1.85222338 -1.67097105 0.00000000 1 H 0.61280896 2.87030233 0.00000000 6 C 1.63138838 3.19801551 0.00000000 1 H -0.61280896 -2.87030233 0.00000000 6 C -1.63138838 -3.19801551 0.00000000 1 H -0.38987895 3.78199526 0.00000000 6 C -1.41038749 3.46033966 0.00000000 1 H -0.16025589 4.82706619 0.00000000 1 H 0.38987895 -3.78199526 0.00000000 6 C 1.41038749 -3.46033966 0.00000000 1 H 0.16025589 -4.82706619 0.00000000 1 H END BASIS STO3G RUNTYPE OPTXYZ SCFTYPE RHF DFT B3LYP ENTER cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.out0000664000175000017500000067113712106006202022065 0ustar noelnoel00000000000000rungamess: setting ftn058=/home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.pun re-using scratch directory ********************************** **** GAMESS-UK Input Data Set **** ********************************** >>>>> TITLE >>>>> Divinylbenzene unrestricted singlepoint >>>>> CHARGE 1 >>>>> MULT 2 >>>>> GEOMETRY BOHR >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c >>>>> -0.1166458 2.7143888 0.0000000 6.00 c >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c >>>>> 2.2392860 1.4172706 0.0000000 6.00 c >>>>> -2.3567551 1.2310707 0.0000000 6.00 c >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h >>>>> 4.0009447 2.5162963 0.0000000 1.00 h >>>>> -4.2068094 2.1695281 0.0000000 1.00 h >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h >>>>> -0.1454108 5.5477077 0.0000000 6.00 c >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c >>>>> 1.7354085 6.4378523 0.0000000 1.00 h >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h >>>>> -2.2010031 7.0417896 0.0000000 6.00 c >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c >>>>> -4.1327529 6.2955339 0.0000000 1.00 h >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h >>>>> -2.0287924 9.1061355 0.0000000 1.00 h >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h >>>>> END >>>>> IPRINT S >>>>> FORMAT HIGH >>>>> BASIS STO3G >>>>> RUNTYPE SCF >>>>> SCFTYPE UHF >>>>> DFT B3LYP >>>>> ENTER **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === Generic version 7.0 === * * * **************************************************************** Hostname : sandwi GAMESS-UK Executable: /home/no228/Tools/gamess/GAMESS-UK-7.0/bin/gamess Compiled on 05-09-2005 15:07 by jmht job name no228 date Aug 4 2006 time 13:54:48 acct 1000 job time specified 60000 minutes main store requested 4000000 real*8 words local status external file name file name ******************************************************************************** ft58 unknown /home/no228/Tools/cclib/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.pun ****************************************************************************************** * * * divinylbenzene unrestricted singlepoint * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 0.116646 -2.714389 0.000000 optimise 2 c -0.116646 2.714389 0.000000 optimise 3 c -2.239286 -1.417271 0.000000 optimise 4 c 2.239286 1.417271 0.000000 optimise 5 c -2.356755 1.231071 0.000000 optimise 6 c 2.356755 -1.231071 0.000000 optimise 7 h -4.000945 -2.516296 0.000000 optimise 8 h 4.000945 2.516296 0.000000 optimise 9 h -4.206809 2.169528 0.000000 optimise 10 h 4.206809 -2.169528 0.000000 optimise 11 c -0.145411 5.547708 0.000000 optimise 12 c 0.145411 -5.547708 0.000000 optimise 13 h 1.735409 6.437852 0.000000 optimise 14 h -1.735409 -6.437852 0.000000 optimise 15 c -2.201003 7.041790 0.000000 optimise 16 c 2.201003 -7.041790 0.000000 optimise 17 h -4.132753 6.295534 0.000000 optimise 18 h 4.132753 -6.295534 0.000000 optimise 19 h -2.028792 9.106136 0.000000 optimise 20 h 2.028792 -9.106136 0.000000 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 -------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group cnh order of principal axis 2 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel -------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** **************************************** * basis selected is sto sto3g * **************************************** ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 2.6678540 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.5062219 0.8613418 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -2.0084126 1.7424433 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 2.0084126 -1.7424433 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 4.4741943 1.5234470 0.0000000 1 * * 1s * * * * * * h 1.0 -3.5914740 3.0830848 0.0000000 1 * * 1s * * * * * * h 1.0 3.5914740 -3.0830848 0.0000000 1 * * 1s * * * * * * c 6.0 1.1407401 5.4311064 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 3.1763691 5.8624452 0.0000000 1 * * 1s * * * * * * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * * 1s * * * * * * c 6.0 -0.5138755 7.3598334 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.5138755 -7.3598334 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.5657997 7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 2.5657997 -7.0802589 0.0000000 1 * * 1s * * * * * * h 1.0 0.1307943 9.3284830 0.0000000 1 * * 1s * * * * * * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 3 1s 1 71.616837 2.707814 ( 0.154329 ) 3 1s 2 13.045096 2.618880 ( 0.535328 ) 3 1s 3 3.530512 0.816191 ( 0.444635 ) 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 7 1s 7 71.616837 2.707814 ( 0.154329 ) 7 1s 8 13.045096 2.618880 ( 0.535328 ) 7 1s 9 3.530512 0.816191 ( 0.444635 ) 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) c 11 1s 13 71.616837 2.707814 ( 0.154329 ) 11 1s 14 13.045096 2.618880 ( 0.535328 ) 11 1s 15 3.530512 0.816191 ( 0.444635 ) 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 14 1s 19 3.425251 0.276934 ( 0.154329 ) 14 1s 20 0.623914 0.267839 ( 0.535328 ) 14 1s 21 0.168855 0.083474 ( 0.444635 ) h 16 1s 22 3.425251 0.276934 ( 0.154329 ) 16 1s 23 0.623914 0.267839 ( 0.535328 ) 16 1s 24 0.168855 0.083474 ( 0.444635 ) c 19 1s 25 71.616837 2.707814 ( 0.154329 ) 19 1s 26 13.045096 2.618880 ( 0.535328 ) 19 1s 27 3.530512 0.816191 ( 0.444635 ) 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 22 1s 31 3.425251 0.276934 ( 0.154329 ) 22 1s 32 0.623914 0.267839 ( 0.535328 ) 22 1s 33 0.168855 0.083474 ( 0.444635 ) c 25 1s 34 71.616837 2.707814 ( 0.154329 ) 25 1s 35 13.045096 2.618880 ( 0.535328 ) 25 1s 36 3.530512 0.816191 ( 0.444635 ) 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 28 1s 40 3.425251 0.276934 ( 0.154329 ) 28 1s 41 0.623914 0.267839 ( 0.535328 ) 28 1s 42 0.168855 0.083474 ( 0.444635 ) h 30 1s 43 3.425251 0.276934 ( 0.154329 ) 30 1s 44 0.623914 0.267839 ( 0.535328 ) 30 1s 45 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 30 total number of basis functions 60 number of electrons 69 charge of molecule 1 state multiplicity 2 number of occupied orbitals (alpha) 35 number of occupied orbitals (beta ) 34 total number of atoms 20 Supermatrix option switched off for DFT **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE scf * * SCF TYPE uhf * * Molecular orbital starting point atoms * * Route a-vectors to section 2 * * Route b-vectors to section 3 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-5 * * Symmetrize Kohn-Sham matrix * * Level shifting * * Level shifter = 1.000 to cycle999 then 0.000 * * Beta hamiltonian :- * * Occupied-occupied orbital mixing * * Level shifter = 1.000 to cycle999 then 0.000 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-09 * ****************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** -------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) =========== bond angles =========== 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 =============== dihedral angles =============== 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 3--1--6-10 -180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 6--1-12-14 -180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 -180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 -180.000000 13-11-15-17 180.000000 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 -180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 CCP1 DFT Job Options ============================== Coulomb ------- Four centre integrals used Four centre integrals used for derivatives Exchange/Correlation -------------------- B3LYP exchange-correlation functional selected (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 94) 11623-11627) Using 20.00% Hartree-Fock exchange Quadrature Grid --------------- H Atom numbers: 7 8 9 10 13 14 17 18 19 20 Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 194 0.161 230 0.175 266 0.188 302 Atom size for radius dependent angular grid pruning = 1.001554774 Bohr Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr C Atom numbers: 1 2 3 4 5 6 11 12 15 16 Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 3.3*Bragg-Slater radius scale factors Angular grid: Lebedev using MHL pruning No ang. grid points for interval (boundaries are fractions of atom radius): 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 194 0.212 230 0.231 266 0.248 302 Atom size for radius dependent angular grid pruning = 1.322808192 Bohr Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr Tolerance on density matrix elements = 1.000000000000000E-010 Tolerance on maximum density in a batch = 1.000000000000000E-010 Tolerance on weight of a grid point = 9.999999999999999E-021 Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights Evaluation of gradients without the gradients of the quadrature ======================================================================================================== list of 1-electron integrals in section 492 ------------------------------------------- potnuc,dx,dy,dz = 445.59072821 0.00000000 0.00000000 0.00000000 ******************************************************************************************************** s-matrix over gaussian basis set ---------------------------------- 1 2 3 4 5 6 7 8 1 1.0000000 0.2483624 0.0000000 0.0000000 0.0000000 0.0000000 0.0002928 -0.0001514 2 0.2483624 1.0000000 0.0000000 0.0000000 0.0000000 0.0002928 0.0214609 -0.0066438 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0001514 0.0066438 0.0059425 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0007860 0.0344921 -0.0114632 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 6 0.0000000 0.0002928 0.0001514 0.0007860 0.0000000 1.0000000 0.2483624 0.0000000 7 0.0002928 0.0214609 0.0066438 0.0344921 0.0000000 0.2483624 1.0000000 0.0000000 8 -0.0001514 -0.0066438 0.0059425 -0.0114632 0.0000000 0.0000000 0.0000000 1.0000000 9 -0.0007860 -0.0344921 -0.0114632 -0.0513621 0.0000000 0.0000000 0.0000000 0.0000000 10 0.0000000 0.0000000 0.0000000 0.0000000 0.0081505 0.0000000 0.0000000 0.0000000 11 0.0000006 0.0354737 -0.0436000 0.0395333 0.0000000 0.0000000 0.0015788 -0.0024033 12 0.0354737 0.3531522 -0.2811093 0.2548891 0.0000000 0.0015788 0.0560328 -0.0541543 13 0.0436000 0.2811093 -0.0872026 0.2642457 0.0000000 0.0024033 0.0541543 -0.0343750 14 -0.0395333 -0.2548891 0.2642457 -0.0353726 0.0000000 0.0028084 0.0632831 -0.0673223 15 0.0000000 0.0000000 0.0000000 0.0000000 0.2042258 0.0000000 0.0000000 0.0000000 16 0.0000000 0.0015788 0.0024033 0.0028084 0.0000000 0.0000006 0.0354737 0.0436000 17 0.0015788 0.0560328 0.0541543 0.0632831 0.0000000 0.0354737 0.3531522 0.2811093 18 -0.0024033 -0.0541543 -0.0343750 -0.0673223 0.0000000 -0.0436000 -0.2811093 -0.0872026 19 -0.0028084 -0.0632831 -0.0673223 -0.0554349 0.0000000 0.0395333 0.2548891 0.2642457 20 0.0000000 0.0000000 0.0000000 0.0000000 0.0232358 0.0000000 0.0000000 0.0000000 21 0.0000000 0.0015430 -0.0011623 0.0034298 0.0000000 0.0000006 0.0355971 -0.0554423 22 0.0015430 0.0552947 -0.0264200 0.0779639 0.0000000 0.0355971 0.3538590 -0.3567340 23 0.0011623 0.0264200 0.0090080 0.0409855 0.0000000 0.0554423 0.3567340 -0.2638111 24 -0.0034298 -0.0779639 0.0409855 -0.0980490 0.0000000 0.0203414 0.1308833 -0.1719167 25 0.0000000 0.0000000 0.0000000 0.0000000 0.0228969 0.0000000 0.0000000 0.0000000 26 0.0000006 0.0355971 0.0554423 0.0203414 0.0000000 0.0000000 0.0015430 0.0011623 27 0.0355971 0.3538590 0.3567340 0.1308833 0.0000000 0.0015430 0.0552947 0.0264200 28 -0.0554423 -0.3567340 -0.2638111 -0.1719167 0.0000000 -0.0011623 -0.0264200 0.0090080 29 -0.0203414 -0.1308833 -0.1719167 0.1416878 0.0000000 0.0034298 0.0779639 0.0409855 30 0.0000000 0.0000000 0.0000000 0.0000000 0.2047629 0.0000000 0.0000000 0.0000000 31 0.0050782 0.0928184 -0.1157354 0.0334439 0.0000000 0.0000801 0.0059118 -0.0075490 32 0.0000801 0.0059118 0.0075490 0.0063432 0.0000000 0.0050782 0.0928184 0.1157354 33 0.0000788 0.0058536 -0.0046097 0.0086138 0.0000000 0.0050511 0.0924629 -0.1194586 34 0.0050511 0.0924629 0.1194586 -0.0120825 0.0000000 0.0000788 0.0058536 0.0046097 35 0.0000000 0.0000001 0.0000001 0.0000003 0.0000000 0.0000001 0.0294360 0.0108643 36 0.0000001 0.0002513 0.0001117 0.0005465 0.0000000 0.0294360 0.3168879 0.0777450 37 -0.0000001 -0.0001117 0.0000305 -0.0002458 0.0000000 -0.0108643 -0.0777450 0.1530577 38 -0.0000003 -0.0005465 -0.0002458 -0.0011226 0.0000000 -0.0478904 -0.3427040 -0.1072498 39 0.0000000 0.0000000 0.0000000 0.0000000 0.0000808 0.0000000 0.0000000 0.0000000 40 0.0000001 0.0294360 -0.0108643 -0.0478904 0.0000000 0.0000000 0.0000001 -0.0000001 41 0.0294360 0.3168879 -0.0777450 -0.3427040 0.0000000 0.0000001 0.0002513 -0.0001117 42 0.0108643 0.0777450 0.1530577 -0.1072498 0.0000000 0.0000001 0.0001117 0.0000305 43 0.0478904 0.3427040 -0.1072498 -0.2953745 0.0000000 0.0000003 0.0005465 -0.0002458 44 0.0000000 0.0000000 0.0000000 0.0000000 0.1773882 0.0000000 0.0000000 0.0000000 45 0.0000001 0.0000783 0.0000671 0.0001551 0.0000000 0.0048334 0.0895894 0.0747818 46 0.0048334 0.0895894 -0.0747818 -0.0897269 0.0000000 0.0000001 0.0000783 -0.0000671 47 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0011499 -0.0005953 48 0.0000000 0.0000069 0.0000000 0.0000183 0.0000000 0.0011499 0.0466757 -0.0151509 49 0.0000000 0.0000000 0.0000022 0.0000000 0.0000000 0.0005953 0.0151509 0.0136069 50 0.0000000 -0.0000183 0.0000000 -0.0000464 0.0000000 -0.0027177 -0.0691681 0.0245716 51 0.0000000 0.0000000 0.0000000 0.0000000 0.0000022 0.0000000 0.0000000 0.0000000 52 0.0000000 0.0011499 0.0005953 -0.0027177 0.0000000 0.0000000 0.0000000 0.0000000 53 0.0011499 0.0466757 0.0151509 -0.0691681 0.0000000 0.0000000 0.0000069 0.0000000 54 -0.0005953 -0.0151509 0.0136069 0.0245716 0.0000000 0.0000000 0.0000000 0.0000022 55 0.0027177 0.0691681 0.0245716 -0.0931872 0.0000000 0.0000000 0.0000183 0.0000000 56 0.0000000 0.0000000 0.0000000 0.0000000 0.0189891 0.0000000 0.0000000 0.0000000 57 0.0000000 0.0000227 -0.0000107 0.0000509 0.0000000 0.0007207 0.0242370 -0.0207680 58 0.0007207 0.0242370 0.0207680 -0.0297553 0.0000000 0.0000000 0.0000227 0.0000107 59 0.0000000 0.0000003 0.0000000 0.0000008 0.0000000 0.0000572 0.0047932 -0.0004656 60 0.0000572 0.0047932 0.0004656 -0.0080958 0.0000000 0.0000000 0.0000003 0.0000000 9 10 11 12 13 14 15 16 1 -0.0007860 0.0000000 0.0000006 0.0354737 0.0436000 -0.0395333 0.0000000 0.0000000 2 -0.0344921 0.0000000 0.0354737 0.3531522 0.2811093 -0.2548891 0.0000000 0.0015788 3 -0.0114632 0.0000000 -0.0436000 -0.2811093 -0.0872026 0.2642457 0.0000000 0.0024033 4 -0.0513621 0.0000000 0.0395333 0.2548891 0.2642457 -0.0353726 0.0000000 0.0028084 5 0.0000000 0.0081505 0.0000000 0.0000000 0.0000000 0.0000000 0.2042258 0.0000000 6 0.0000000 0.0000000 0.0000000 0.0015788 0.0024033 0.0028084 0.0000000 0.0000006 7 0.0000000 0.0000000 0.0015788 0.0560328 0.0541543 0.0632831 0.0000000 0.0354737 8 0.0000000 0.0000000 -0.0024033 -0.0541543 -0.0343750 -0.0673223 0.0000000 0.0436000 9 1.0000000 0.0000000 -0.0028084 -0.0632831 -0.0673223 -0.0554349 0.0000000 -0.0395333 10 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0232358 0.0000000 11 -0.0028084 0.0000000 1.0000000 0.2483624 0.0000000 0.0000000 0.0000000 0.0000000 12 -0.0632831 0.0000000 0.2483624 1.0000000 0.0000000 0.0000000 0.0000000 0.0003967 13 -0.0673223 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0010006 14 -0.0554349 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0003439 15 0.0000000 0.0232358 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 16 -0.0395333 0.0000000 0.0000000 0.0003967 0.0010006 0.0003439 0.0000000 1.0000000 17 -0.2548891 0.0000000 0.0003967 0.0254647 0.0388100 0.0133383 0.0000000 0.2483624 18 0.2642457 0.0000000 -0.0010006 -0.0388100 -0.0539345 -0.0219056 0.0000000 0.0000000 19 -0.0353726 0.0000000 -0.0003439 -0.0133383 -0.0219056 0.0022751 0.0000000 0.0000000 20 0.0000000 0.2042258 0.0000000 0.0000000 0.0000000 0.0000000 0.0098037 0.0000000 21 -0.0203414 0.0000000 0.0000008 0.0372572 0.0116008 0.0606777 0.0000000 0.0000000 22 -0.1308833 0.0000000 0.0372572 0.3632347 0.0726486 0.3799876 0.0000000 0.0017252 23 -0.1719167 0.0000000 -0.0116008 -0.0726486 0.1929053 -0.0995552 0.0000000 0.0039266 24 0.1416878 0.0000000 -0.0606777 -0.3799876 -0.0995552 -0.3087833 0.0000000 -0.0007663 25 0.0000000 0.2047629 0.0000000 0.0000000 0.0000000 0.0000000 0.2119390 0.0000000 26 -0.0034298 0.0000000 0.0000000 0.0017252 0.0039266 -0.0007663 0.0000000 0.0000008 27 -0.0779639 0.0000000 0.0017252 0.0589826 0.0855443 -0.0166953 0.0000000 0.0372572 28 0.0409855 0.0000000 -0.0039266 -0.0855443 -0.1122075 0.0266995 0.0000000 0.0116008 29 -0.0980490 0.0000000 0.0007663 0.0166953 0.0266995 0.0193859 0.0000000 0.0606777 30 0.0000000 0.0228969 0.0000000 0.0000000 0.0000000 0.0000000 0.0245967 0.0000000 31 -0.0063432 0.0000000 0.0610139 0.4857219 -0.4400129 -0.1480381 0.0000000 0.0000114 32 -0.0334439 0.0000000 0.0000114 0.0017764 0.0030323 0.0010360 0.0000000 0.0610139 33 0.0120825 0.0000000 0.0052981 0.0956866 -0.0328174 0.1192771 0.0000000 0.0000845 34 -0.0086138 0.0000000 0.0000845 0.0061141 0.0095593 -0.0034830 0.0000000 0.0052981 35 0.0478904 0.0000000 0.0000000 0.0000021 0.0000038 0.0000066 0.0000000 0.0000000 36 0.3427040 0.0000000 0.0000021 0.0014329 0.0014358 0.0024772 0.0000000 0.0012316 37 -0.1072498 0.0000000 -0.0000038 -0.0014358 -0.0010016 -0.0025497 0.0000000 0.0008472 38 -0.2953745 0.0000000 -0.0000066 -0.0024772 -0.0025497 -0.0039231 0.0000000 -0.0028353 39 0.0000000 0.1773882 0.0000000 0.0000000 0.0000000 0.0000000 0.0004761 0.0000000 40 -0.0000003 0.0000000 0.0000000 0.0012316 0.0008472 -0.0028353 0.0000000 0.0000000 41 -0.0005465 0.0000000 0.0012316 0.0485545 0.0209979 -0.0702722 0.0000000 0.0000021 42 -0.0002458 0.0000000 -0.0008472 -0.0209979 0.0098832 0.0332985 0.0000000 0.0000038 43 -0.0011226 0.0000000 0.0028353 0.0702722 0.0332985 -0.0916048 0.0000000 0.0000066 44 0.0000000 0.0000808 0.0000000 0.0000000 0.0000000 0.0000000 0.0198330 0.0000000 45 0.0897269 0.0000000 0.0000003 0.0001852 0.0002462 0.0002913 0.0000000 0.0012733 46 -0.0001551 0.0000000 0.0012733 0.0354559 -0.0068065 -0.0507947 0.0000000 0.0000003 47 0.0027177 0.0000000 0.0000000 0.0000000 0.0000000 0.0000002 0.0000000 0.0000000 48 0.0691681 0.0000000 0.0000000 0.0001750 0.0000934 0.0003853 0.0000000 0.0000029 49 0.0245716 0.0000000 0.0000000 -0.0000934 0.0000057 -0.0002077 0.0000000 0.0000044 50 -0.0931872 0.0000000 -0.0000002 -0.0003853 -0.0002077 -0.0008011 0.0000000 -0.0000094 51 0.0000000 0.0189891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000560 0.0000000 52 0.0000000 0.0000000 0.0000000 0.0000029 0.0000044 -0.0000094 0.0000000 0.0000000 53 -0.0000183 0.0000000 0.0000029 0.0017078 0.0014219 -0.0030596 0.0000000 0.0000000 54 0.0000000 0.0000000 -0.0000044 -0.0014219 -0.0006483 0.0026221 0.0000000 0.0000000 55 -0.0000464 0.0000000 0.0000094 0.0030596 0.0026221 -0.0050719 0.0000000 0.0000002 56 0.0000000 0.0000022 0.0000000 0.0000000 0.0000000 0.0000000 0.0005703 0.0000000 57 0.0297553 0.0000000 0.0000028 0.0007561 -0.0000108 0.0014368 0.0000000 0.0000023 58 -0.0000509 0.0000000 0.0000023 0.0006638 0.0008035 -0.0009852 0.0000000 0.0000028 59 0.0080958 0.0000000 0.0000000 0.0000075 0.0000045 0.0000174 0.0000000 0.0000003 60 -0.0000008 0.0000000 0.0000003 0.0001882 0.0001046 -0.0003729 0.0000000 0.0000000 17 18 19 20 21 22 23 24 1 0.0015788 -0.0024033 -0.0028084 0.0000000 0.0000000 0.0015430 0.0011623 -0.0034298 2 0.0560328 -0.0541543 -0.0632831 0.0000000 0.0015430 0.0552947 0.0264200 -0.0779639 3 0.0541543 -0.0343750 -0.0673223 0.0000000 -0.0011623 -0.0264200 0.0090080 0.0409855 4 0.0632831 -0.0673223 -0.0554349 0.0000000 0.0034298 0.0779639 0.0409855 -0.0980490 5 0.0000000 0.0000000 0.0000000 0.0232358 0.0000000 0.0000000 0.0000000 0.0000000 6 0.0354737 -0.0436000 0.0395333 0.0000000 0.0000006 0.0355971 0.0554423 0.0203414 7 0.3531522 -0.2811093 0.2548891 0.0000000 0.0355971 0.3538590 0.3567340 0.1308833 8 0.2811093 -0.0872026 0.2642457 0.0000000 -0.0554423 -0.3567340 -0.2638111 -0.1719167 9 -0.2548891 0.2642457 -0.0353726 0.0000000 -0.0203414 -0.1308833 -0.1719167 0.1416878 10 0.0000000 0.0000000 0.0000000 0.2042258 0.0000000 0.0000000 0.0000000 0.0000000 11 0.0003967 -0.0010006 -0.0003439 0.0000000 0.0000008 0.0372572 -0.0116008 -0.0606777 12 0.0254647 -0.0388100 -0.0133383 0.0000000 0.0372572 0.3632347 -0.0726486 -0.3799876 13 0.0388100 -0.0539345 -0.0219056 0.0000000 0.0116008 0.0726486 0.1929053 -0.0995552 14 0.0133383 -0.0219056 0.0022751 0.0000000 0.0606777 0.3799876 -0.0995552 -0.3087833 15 0.0000000 0.0000000 0.0000000 0.0098037 0.0000000 0.0000000 0.0000000 0.0000000 16 0.2483624 0.0000000 0.0000000 0.0000000 0.0000000 0.0017252 0.0039266 -0.0007663 17 1.0000000 0.0000000 0.0000000 0.0000000 0.0017252 0.0589826 0.0855443 -0.0166953 18 0.0000000 1.0000000 0.0000000 0.0000000 -0.0039266 -0.0855443 -0.1122075 0.0266995 19 0.0000000 0.0000000 1.0000000 0.0000000 0.0007663 0.0166953 0.0266995 0.0193859 20 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 21 0.0017252 -0.0039266 0.0007663 0.0000000 1.0000000 0.2483624 0.0000000 0.0000000 22 0.0589826 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0.0000395 -0.0001350 0.0000000 -0.0003353 -0.0213984 -0.0099866 -0.0327863 0.0000000 30 0.0000000 0.0000000 0.0000077 0.0000000 0.0000000 0.0000000 0.0000000 0.0047496 31 -0.0000324 -0.0000727 0.0000000 0.0000055 0.0011348 -0.0013672 0.0015997 0.0000000 32 0.0013672 -0.0015997 0.0000000 0.0000000 0.0000354 0.0000324 0.0000727 0.0000000 33 -0.0238335 -0.0331200 0.0000000 0.0000000 0.0000017 -0.0000016 0.0000042 0.0000000 34 0.0000016 -0.0000042 0.0000000 0.0008751 0.0275704 0.0238335 0.0331200 0.0000000 35 0.0461955 -0.0538484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 36 0.2654227 -0.3093938 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 37 -0.0036479 0.2784993 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38 0.2784993 -0.0893658 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000001 0.0000000 39 0.0000000 0.0000000 0.2352709 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 40 0.0000000 0.0000000 0.0000000 0.0000022 0.0427836 -0.0461955 0.0538484 0.0000000 41 0.0000000 0.0000000 0.0000000 0.0427836 0.3928849 -0.2654227 0.3093938 0.0000000 42 0.0000000 0.0000000 0.0000000 0.0461955 0.2654227 -0.0036479 0.2784993 0.0000000 43 0.0000000 -0.0000001 0.0000000 -0.0538484 -0.3093938 0.2784993 -0.0893658 0.0000000 44 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2352709 45 0.1255000 -0.0509240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46 0.0000000 0.0000000 0.0000000 0.0061221 0.1061944 -0.1255000 0.0509240 0.0000000 47 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 48 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 49 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 51 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 52 0.0000000 0.0000000 0.0000000 1.0000000 0.2483624 0.0000000 0.0000000 0.0000000 53 0.0000000 0.0000000 0.0000000 0.2483624 1.0000000 0.0000000 0.0000000 0.0000000 54 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 55 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 56 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 57 -0.4609948 -0.0628105 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 58 0.0000000 0.0000000 0.0000000 0.0614287 0.4873854 0.4609948 0.0628105 0.0000000 59 0.1447541 0.4420403 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 60 0.0000000 0.0000000 0.0000000 0.0613806 0.4871930 -0.1447541 -0.4420403 0.0000000 57 58 59 60 1 0.0000000 0.0007207 0.0000000 0.0000572 2 0.0000227 0.0242370 0.0000003 0.0047932 3 -0.0000107 0.0207680 0.0000000 0.0004656 4 0.0000509 -0.0297553 0.0000008 -0.0080958 5 0.0000000 0.0000000 0.0000000 0.0000000 6 0.0007207 0.0000000 0.0000572 0.0000000 7 0.0242370 0.0000227 0.0047932 0.0000003 8 -0.0207680 0.0000107 -0.0004656 0.0000000 9 0.0297553 -0.0000509 0.0080958 -0.0000008 10 0.0000000 0.0000000 0.0000000 0.0000000 11 0.0000028 0.0000023 0.0000000 0.0000003 12 0.0007561 0.0006638 0.0000075 0.0001882 13 -0.0000108 0.0008035 0.0000045 0.0001046 14 0.0014368 -0.0009852 0.0000174 -0.0003729 15 0.0000000 0.0000000 0.0000000 0.0000000 16 0.0000023 0.0000028 0.0000003 0.0000000 17 0.0006638 0.0007561 0.0001882 0.0000075 18 -0.0008035 0.0000108 -0.0001046 -0.0000045 19 0.0009852 -0.0014368 0.0003729 -0.0000174 20 0.0000000 0.0000000 0.0000000 0.0000000 21 0.0007386 0.0000000 0.0000033 0.0000000 22 0.0246343 0.0000237 0.0008299 0.0000017 23 -0.0038249 0.0000250 0.0004257 0.0000007 24 0.0366290 -0.0000482 0.0015094 -0.0000043 25 0.0000000 0.0000000 0.0000000 0.0000000 26 0.0000000 0.0007386 0.0000000 0.0000033 27 0.0000237 0.0246343 0.0000017 0.0008299 28 -0.0000250 0.0038249 -0.0000007 -0.0004257 29 0.0000482 -0.0366290 0.0000043 -0.0015094 30 0.0000000 0.0000000 0.0000000 0.0000000 31 0.0002925 0.0002302 0.0000016 0.0002436 32 0.0002302 0.0002925 0.0002436 0.0000016 33 0.0875071 0.0000013 0.0026008 0.0000002 34 0.0000013 0.0875071 0.0000002 0.0026008 35 0.0055465 0.0000000 0.0057787 0.0000000 36 0.0988934 0.0000001 0.1018594 0.0000000 37 -0.1163175 0.0000000 -0.0327671 0.0000000 38 0.0517532 -0.0000002 0.1264482 0.0000000 39 0.0000000 0.0000000 0.0000000 0.0000000 40 0.0000000 0.0055465 0.0000000 0.0057787 41 0.0000001 0.0988934 0.0000000 0.1018594 42 0.0000000 0.1163175 0.0000000 0.0327671 43 0.0000002 -0.0517532 0.0000000 -0.1264482 44 0.0000000 0.0000000 0.0000000 0.0000000 45 0.0145560 0.0000001 0.0552049 0.0000000 46 0.0000001 0.0145560 0.0000000 0.0552049 47 0.0614287 0.0000000 0.0613806 0.0000000 48 0.4873854 0.0000000 0.4871930 0.0000000 49 -0.4609948 0.0000000 0.1447541 0.0000000 50 -0.0628105 0.0000000 0.4420403 0.0000000 51 0.0000000 0.0000000 0.0000000 0.0000000 52 0.0000000 0.0614287 0.0000000 0.0613806 53 0.0000000 0.4873854 0.0000000 0.4871930 54 0.0000000 0.4609948 0.0000000 -0.1447541 55 0.0000000 0.0628105 0.0000000 -0.4420403 56 0.0000000 0.0000000 0.0000000 0.0000000 57 1.0000000 0.0000000 0.1498691 0.0000000 58 0.0000000 1.0000000 0.0000000 0.1498691 59 0.1498691 0.0000000 1.0000000 0.0000000 60 0.0000000 0.1498691 0.0000000 1.0000000 ***************** vector generation ***************** point group used for symmetry adaption: C2h ============================== irrep no. of symmetry adapted basis functions ============================== 1 25 2 5 3 25 4 5 ============================== initial guess orbitals generated by superposition of atomic densities ***** total atomic energy -376.44825159 *** -------------------------------------------------------------------------------------------------------- ******************** 2-electron integrals ******************** integrals are not in a supermatrix form : p-k option is off number of integrals per block = 340 commence 2-electron integral evaluation at 0.02 seconds end of 2-electron integral evaluation at 0.25 seconds -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ******************* uhf scf calculation ******************* ----- nuclear energy ----- = 445.590728211204 use symmetry adapted jacobi diagonalisation convergence data ================ maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 5 punch out option = 0 ========================================================================================================== cycle total electronic e conv. tester virtual damping diis energy energy shift -a- -b- ========================================================================================================== 1 1 -381.99620155 -827.58692977 -827.58692977 0.04542035 1.00 1.00 1.000 0.000000000 2 2 -382.06343021 -827.65415842 -0.06722865 0.02230194 1.00 1.00 1.000 0.000000000 3 3 -382.07534820 -827.66607641 -0.01191799 0.01460215 1.00 1.00 0.000 0.000000000 4 0 -382.07892068 -827.66964889 -0.00357248 0.00731931 0.00 0.00 0.000 0.000480370 5 1 -382.08087738 -827.67160559 -0.00195670 0.00313487 0.00 0.00 0.000 0.000120939 6 2 -382.08109181 -827.67182002 -0.00021443 0.00282283 0.00 0.00 0.000 0.000044318 7 3 -382.08120703 -827.67193524 -0.00011523 0.00184969 0.00 0.00 0.000 0.000010009 8 4 -382.08125443 -827.67198264 -0.00004739 0.00050567 0.00 0.00 0.000 0.000001038 9 5 -382.08126153 -827.67198974 -0.00000710 0.00018874 0.00 0.00 0.000 0.000000261 10 6 -382.08126226 -827.67199047 -0.00000073 0.00007219 0.00 0.00 0.000 0.000000019 11 7 -382.08126239 -827.67199060 -0.00000013 0.00002578 0.00 0.00 0.000 0.000000004 12 8 -382.08126240 -827.67199061 -0.00000001 0.00001194 0.00 0.00 0.000 0.000000001 13 9 -382.08126240 -827.67199061 0.00000000 0.00000775 0.00 0.00 0.000 0.000000000 --------------- energy converged --------------- -------------- final energies after 13 cycles at 45.79 seconds -------------- number of quadrature points 110024 integrated electron count 68.9997024360 relative error -0.43E-05 XC energy -46.3901052227 electronic energy -827.6719906128 nuclear energy 445.5907282112 total energy -382.0812624016 convergence on density 0.0000045228 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CONVERGENCE / TESTER ANALYSIS From DIIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Iter. Alpha (somo/vmo) Beta (somo/vmo) Alpha (somo/vmo) Beta (somo/vmo) 1 0.0454203 ( 31 51) 0.0444794 ( 31 51) (*) 0.0454203 ( 31 51) 0.0444794 ( 31 51) 2 0.0223019 ( 27 48) 0.0211277 ( 26 48) (*) 0.0223019 ( 27 48) 0.0211277 ( 26 48) 3 0.0131325 ( 16 45) 0.0146022 ( 16 45) (*) 0.0131325 ( 16 45) 0.0146022 ( 16 45) 4 0.0067443 ( 16 45) 0.0081826 ( 16 45) 0.0058468 ( 16 45) 0.0073193 ( 34 36) (*) 5 0.0022255 ( 33 36) 0.0011369 ( 28 39) 0.0031349 ( 33 36) 0.0017350 ( 20 44) (*) 6 0.0011527 ( 33 36) 0.0030248 ( 34 36) 0.0010105 ( 28 39) 0.0028228 ( 34 36) (*) 7 0.0017227 ( 35 38) 0.0010283 ( 32 38) 0.0018497 ( 35 38) 0.0004126 ( 26 58) (*) 8 0.0005656 ( 33 39) 0.0008224 ( 34 39) 0.0003394 ( 28 36) 0.0005057 ( 34 39) (*) 9 0.0001232 ( 33 39) 0.0000890 ( 33 40) 0.0001887 ( 28 36) 0.0001655 ( 33 40) (*) 10 0.0000599 ( 33 39) 0.0000496 ( 34 39) 0.0000722 ( 34 40) 0.0000621 ( 32 35) (*) 11 0.0000063 ( 29 55) 0.0000133 ( 32 35) 0.0000109 ( 29 55) 0.0000258 ( 32 35) (*) 12 0.0000093 ( 34 40) 0.0000060 ( 33 35) 0.0000119 ( 34 40) 0.0000051 ( 34 39) (*) 13 0.0000035 ( 34 40) 0.0000081 ( 33 35) 0.0000016 ( 33 36) 0.0000078 ( 33 35) (*) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ----------------- spin sz = 0.500 s-squared = 0.778 ----------------- -------------------------------------------------------------------------------------------------------- ----- alpha set ----- ======================================================== m.o. irrep orbital orbital orbital energy (a.u.) energy (e.v.) occupancy ======================================================== 1 3 -10.25368774 -279.0198 1.0000 2 1 -10.25363922 -279.0184 1.0000 3 3 -10.21919565 -278.0812 1.0000 4 1 -10.21915844 -278.0802 1.0000 5 3 -10.21786501 -278.0450 1.0000 6 1 -10.21780820 -278.0434 1.0000 7 3 -10.21779091 -278.0430 1.0000 8 1 -10.21774022 -278.0416 1.0000 9 3 -10.21520601 -277.9726 1.0000 10 1 -10.21520584 -277.9726 1.0000 11 1 -1.02023421 -27.7623 1.0000 12 3 -0.96139361 -26.1611 1.0000 13 1 -0.92138150 -25.0723 1.0000 14 3 -0.89860964 -24.4527 1.0000 15 3 -0.87677662 -23.8585 1.0000 16 1 -0.78659899 -21.4047 1.0000 17 1 -0.75944507 -20.6658 1.0000 18 3 -0.72265109 -19.6645 1.0000 19 1 -0.70362322 -19.1467 1.0000 20 1 -0.65036087 -17.6974 1.0000 21 3 -0.63463835 -17.2696 1.0000 22 3 -0.60377672 -16.4298 1.0000 23 3 -0.59565066 -16.2086 1.0000 24 1 -0.58758077 -15.9890 1.0000 25 3 -0.56800050 -15.4562 1.0000 26 3 -0.55233940 -15.0301 1.0000 27 1 -0.53717444 -14.6174 1.0000 28 2 -0.53319997 -14.5093 1.0000 29 3 -0.50104559 -13.6343 1.0000 30 1 -0.49300115 -13.4154 1.0000 31 1 -0.48221751 -13.1219 1.0000 32 4 -0.47326768 -12.8784 1.0000 33 2 -0.41777964 -11.3685 1.0000 34 4 -0.39389740 -10.7186 1.0000 35 4 -0.36972333 -10.0608 1.0000 36 2 -0.17744635 -4.8286 0.0000 37 2 -0.11125104 -3.0273 0.0000 38 4 -0.09452239 -2.5721 0.0000 39 2 -0.02994107 -0.8147 0.0000 40 4 0.05981958 1.6278 0.0000 41 1 0.13894375 3.7809 0.0000 42 3 0.14877946 4.0485 0.0000 43 3 0.17857393 4.8593 0.0000 44 1 0.19598800 5.3332 0.0000 45 1 0.21481093 5.8454 0.0000 46 3 0.22111481 6.0169 0.0000 47 1 0.23947864 6.5166 0.0000 48 3 0.24055474 6.5459 0.0000 49 3 0.26206915 7.1313 0.0000 50 1 0.28516918 7.7599 0.0000 51 1 0.32038430 8.7182 0.0000 52 3 0.34321289 9.3394 0.0000 53 1 0.37910193 10.3160 0.0000 54 3 0.39825108 10.8371 0.0000 55 3 0.42569572 11.5839 0.0000 56 1 0.43680705 11.8862 0.0000 57 1 0.47786497 13.0035 0.0000 58 3 0.50473546 13.7347 0.0000 59 1 0.56694722 15.4276 0.0000 60 3 0.58098429 15.8095 0.0000 ======================================================== =================================================================================================================== SYMMETRY ASSIGNMENT =================================================================================================================== E level m.o. symmetry orbital orbital degeneracy occupancy decomposition energy (a.u.) energy (e.v) =================================================================================================================== 1 1 - 1 1 bu -10.25368774 -279.0198 1 1.000000 1 bu 2 2 - 2 1 ag -10.25363922 -279.0184 1 1.000000 1 ag 3 3 - 3 2 bu -10.21919565 -278.0812 1 1.000000 2 bu 4 4 - 4 2 ag -10.21915844 -278.0802 1 1.000000 2 ag 5 5 - 5 3 bu -10.21786501 -278.0450 1 1.000000 3 bu 6 6 - 6 3 ag -10.21780820 -278.0434 1 1.000000 3 ag 7 7 - 7 4 bu -10.21779091 -278.0430 1 1.000000 4 bu 8 8 - 8 4 ag -10.21774022 -278.0416 1 1.000000 4 ag 9 9 - 10 1 e? -10.21520601 -277.9726 2 2.000000 5 ag 5 bu 10 11 - 11 6 ag -1.02023421 -27.7623 1 1.000000 6 ag 11 12 - 12 6 bu -0.96139361 -26.1611 1 1.000000 6 bu 12 13 - 13 7 ag -0.92138150 -25.0723 1 1.000000 7 ag 13 14 - 14 7 bu -0.89860964 -24.4527 1 1.000000 7 bu 14 15 - 15 8 bu -0.87677662 -23.8585 1 1.000000 8 bu 15 16 - 16 8 ag -0.78659899 -21.4047 1 1.000000 8 ag 16 17 - 17 9 ag -0.75944507 -20.6658 1 1.000000 9 ag 17 18 - 18 9 bu -0.72265109 -19.6645 1 1.000000 9 bu 18 19 - 19 10 ag -0.70362322 -19.1467 1 1.000000 10 ag 19 20 - 20 11 ag -0.65036087 -17.6974 1 1.000000 11 ag 20 21 - 21 10 bu -0.63463835 -17.2696 1 1.000000 10 bu 21 22 - 22 11 bu -0.60377672 -16.4298 1 1.000000 11 bu 22 23 - 23 12 bu -0.59565066 -16.2086 1 1.000000 12 bu 23 24 - 24 12 ag -0.58758077 -15.9890 1 1.000000 12 ag 24 25 - 25 13 bu -0.56800050 -15.4562 1 1.000000 13 bu 25 26 - 26 14 bu -0.55233940 -15.0301 1 1.000000 14 bu 26 27 - 27 13 ag -0.53717444 -14.6174 1 1.000000 13 ag 27 28 - 28 1 au -0.53319997 -14.5093 1 1.000000 1 au 28 29 - 29 15 bu -0.50104559 -13.6343 1 1.000000 15 bu 29 30 - 30 14 ag -0.49300115 -13.4154 1 1.000000 14 ag 30 31 - 31 15 ag -0.48221751 -13.1219 1 1.000000 15 ag 31 32 - 32 1 bg -0.47326768 -12.8784 1 1.000000 1 bg 32 33 - 33 2 au -0.41777964 -11.3685 1 1.000000 2 au 33 34 - 34 2 bg -0.39389740 -10.7186 1 1.000000 2 bg 34 35 - 35 3 bg -0.36972333 -10.0608 1 1.000000 3 bg 35 36 - 36 3 au -0.17744635 -4.8286 1 0.000000 3 au 36 37 - 37 4 au -0.11125104 -3.0273 1 0.000000 4 au 37 38 - 38 4 bg -0.09452239 -2.5721 1 0.000000 4 bg 38 39 - 39 5 au -0.02994107 -0.8147 1 0.000000 5 au 39 40 - 40 5 bg 0.05981958 1.6278 1 0.000000 5 bg 40 41 - 41 16 ag 0.13894375 3.7809 1 0.000000 16 ag 41 42 - 42 16 bu 0.14877946 4.0485 1 0.000000 16 bu 42 43 - 43 17 bu 0.17857393 4.8593 1 0.000000 17 bu 43 44 - 44 17 ag 0.19598800 5.3332 1 0.000000 17 ag 44 45 - 45 18 ag 0.21481093 5.8454 1 0.000000 18 ag 45 46 - 46 18 bu 0.22111481 6.0169 1 0.000000 18 bu 46 47 - 47 19 ag 0.23947864 6.5166 1 0.000000 19 ag 47 48 - 48 19 bu 0.24055474 6.5459 1 0.000000 19 bu 48 49 - 49 20 bu 0.26206915 7.1313 1 0.000000 20 bu 49 50 - 50 20 ag 0.28516918 7.7599 1 0.000000 20 ag 50 51 - 51 21 ag 0.32038430 8.7182 1 0.000000 21 ag 51 52 - 52 21 bu 0.34321289 9.3394 1 0.000000 21 bu 52 53 - 53 22 ag 0.37910193 10.3160 1 0.000000 22 ag 53 54 - 54 22 bu 0.39825108 10.8371 1 0.000000 22 bu 54 55 - 55 23 bu 0.42569572 11.5839 1 0.000000 23 bu 55 56 - 56 23 ag 0.43680705 11.8862 1 0.000000 23 ag 56 57 - 57 24 ag 0.47786497 13.0035 1 0.000000 24 ag 57 58 - 58 24 bu 0.50473546 13.7347 1 0.000000 24 bu 58 59 - 59 25 ag 0.56694722 15.4276 1 0.000000 25 ag 59 60 - 60 25 bu 0.58098429 15.8095 1 0.000000 25 bu =================================================================================================================== --------------------------------------------------------------------------- Number of orbitals belonging to irreps of this group --------------------------------------------------------------------------- 25 ag 5 au 5 bg 25 bu --------------------------------------------------------------------------- WARNING: Symmetry assignment was only partially successfull: Either:- (i) the geometry is very close to a more symmetrical structure (ii) the symmetry has been intentionally decreased, (iii) too high a threshold (degecr) has been used, or (iv) random degeneracy may have occured Degeneracy criterium used was .500E-05 a.u. 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-0.0956660082 0.2474209548 -0.0093240747 -0.1798431979 -0.1190061490 0.0000000000 60 20 h s 0.0342881690 0.0956660082 0.2474209548 0.0093240747 0.1798431979 -0.1190061490 0.0000000000 -0.4994223986 -0.4915107796 -0.4806299863 -0.4504215089 -0.3907134017 -0.3886457352 -0.3005403478 29 30 31 32 33 34 35 1 1 c s 0.0138604095 -0.0061074764 0.0105958152 0.0000000000 0.0000000000 0.0000000000 0.0000000000 2 1 c s -0.0577798675 0.0310626015 -0.0473306663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 3 1 c x 0.0872985054 0.1530204337 0.2734838313 0.0000000000 0.0000000000 0.0000000000 0.0000000000 4 1 c y 0.2132183324 -0.2590028152 0.1048141807 0.0000000000 0.0000000000 0.0000000000 0.0000000000 5 1 c z 0.0000000000 0.0000000000 0.0000000000 -0.3604223067 0.0046444040 0.0125268192 0.3776365807 6 2 c s -0.0138604095 -0.0061074764 0.0105958152 0.0000000000 0.0000000000 0.0000000000 0.0000000000 7 2 c s 0.0577798675 0.0310626015 -0.0473306663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 8 2 c x 0.0872985054 -0.1530204337 -0.2734838313 0.0000000000 0.0000000000 0.0000000000 0.0000000000 9 2 c y 0.2132183324 0.2590028152 -0.1048141807 0.0000000000 0.0000000000 0.0000000000 0.0000000000 10 2 c z 0.0000000000 0.0000000000 0.0000000000 0.3604223067 -0.0046444040 0.0125268192 -0.3776365807 11 3 c s -0.0038371450 0.0000782788 0.0062306160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 12 3 c s 0.0107027668 0.0014559994 -0.0151499505 0.0000000000 0.0000000000 0.0000000000 0.0000000000 13 3 c x 0.0542121757 -0.1497653929 -0.2178566626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 14 3 c y 0.0430449003 0.2542513928 -0.0583408735 0.0000000000 0.0000000000 0.0000000000 0.0000000000 15 3 c z 0.0000000000 0.0000000000 0.0000000000 -0.1284013320 0.4620865725 -0.1949760830 0.2229069756 16 4 c s 0.0038371450 0.0000782788 0.0062306160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 17 4 c s -0.0107027668 0.0014559994 -0.0151499505 0.0000000000 0.0000000000 0.0000000000 0.0000000000 18 4 c x 0.0542121757 0.1497653929 0.2178566626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 19 4 c y 0.0430449003 -0.2542513928 0.0583408735 0.0000000000 0.0000000000 0.0000000000 0.0000000000 20 4 c z 0.0000000000 0.0000000000 0.0000000000 0.1284013320 -0.4620865725 -0.1949760830 -0.2229069756 21 5 c s 0.0103334479 -0.0039338050 -0.0033839544 0.0000000000 0.0000000000 0.0000000000 0.0000000000 22 5 c s -0.0362811559 0.0056226064 0.0078958890 0.0000000000 0.0000000000 0.0000000000 0.0000000000 23 5 c x -0.1265201007 0.1162929430 0.2657106878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 24 5 c y -0.0048190978 -0.2240590933 0.0846481210 0.0000000000 0.0000000000 0.0000000000 0.0000000000 25 5 c z 0.0000000000 0.0000000000 0.0000000000 0.1344922828 0.4593179568 -0.1918864904 -0.2295979644 26 6 c s -0.0103334479 -0.0039338050 -0.0033839544 0.0000000000 0.0000000000 0.0000000000 0.0000000000 27 6 c s 0.0362811559 0.0056226064 0.0078958890 0.0000000000 0.0000000000 0.0000000000 0.0000000000 28 6 c x -0.1265201007 -0.1162929430 -0.2657106878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 29 6 c y -0.0048190978 0.2240590933 -0.0846481210 0.0000000000 0.0000000000 0.0000000000 0.0000000000 30 6 c z 0.0000000000 0.0000000000 0.0000000000 -0.1344922828 -0.4593179568 -0.1918864904 0.2295979644 31 7 h s -0.0381675208 0.0565889727 0.2393287736 0.0000000000 0.0000000000 0.0000000000 0.0000000000 32 8 h s 0.0381675208 0.0565889727 0.2393287736 0.0000000000 0.0000000000 0.0000000000 0.0000000000 33 9 h s 0.0410633417 -0.2480844199 -0.1325796110 0.0000000000 0.0000000000 0.0000000000 0.0000000000 34 10 h s -0.0410633417 -0.2480844199 -0.1325796110 0.0000000000 0.0000000000 0.0000000000 0.0000000000 35 11 c s 0.0046633650 -0.0137749804 0.0067151871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 36 11 c s -0.0222153729 0.0591952994 -0.0216466353 0.0000000000 0.0000000000 0.0000000000 0.0000000000 37 11 c x -0.2350839151 -0.0577780091 0.1642590668 0.0000000000 0.0000000000 0.0000000000 0.0000000000 38 11 c y -0.1342126656 -0.2222620963 0.1162381647 0.0000000000 0.0000000000 0.0000000000 0.0000000000 39 11 c z 0.0000000000 0.0000000000 0.0000000000 0.3902484816 -0.0047095085 0.4464410996 0.2590455312 40 12 c s -0.0046633650 -0.0137749804 0.0067151871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 41 12 c s 0.0222153729 0.0591952994 -0.0216466353 0.0000000000 0.0000000000 0.0000000000 0.0000000000 42 12 c x -0.2350839151 0.0577780091 -0.1642590668 0.0000000000 0.0000000000 0.0000000000 0.0000000000 43 12 c y -0.1342126656 0.2222620963 -0.1162381647 0.0000000000 0.0000000000 0.0000000000 0.0000000000 44 12 c z 0.0000000000 0.0000000000 0.0000000000 -0.3902484816 0.0047095085 0.4464410996 -0.2590455312 45 13 h s -0.2556648188 -0.0705033960 0.1943209262 0.0000000000 0.0000000000 0.0000000000 0.0000000000 46 14 h s 0.2556648188 -0.0705033960 0.1943209262 0.0000000000 0.0000000000 0.0000000000 0.0000000000 47 15 c s -0.0065036651 0.0044914311 0.0052919055 0.0000000000 0.0000000000 0.0000000000 0.0000000000 48 15 c s 0.0235668327 -0.0085820447 -0.0202306985 0.0000000000 0.0000000000 0.0000000000 0.0000000000 49 15 c x 0.2360541311 0.0047423810 -0.1393809364 0.0000000000 0.0000000000 0.0000000000 0.0000000000 50 15 c y 0.1451942368 0.1606844375 -0.0627479366 0.0000000000 0.0000000000 0.0000000000 0.0000000000 51 15 c z 0.0000000000 0.0000000000 0.0000000000 0.2367041499 0.0046923902 0.3701504948 0.3821223100 52 16 c s 0.0065036651 0.0044914311 0.0052919055 0.0000000000 0.0000000000 0.0000000000 0.0000000000 53 16 c s -0.0235668327 -0.0085820447 -0.0202306985 0.0000000000 0.0000000000 0.0000000000 0.0000000000 54 16 c x 0.2360541311 -0.0047423810 0.1393809364 0.0000000000 0.0000000000 0.0000000000 0.0000000000 55 16 c y 0.1451942368 -0.1606844375 0.0627479366 0.0000000000 0.0000000000 0.0000000000 0.0000000000 56 16 c z 0.0000000000 0.0000000000 0.0000000000 -0.2367041499 -0.0046923902 0.3701504948 -0.3821223100 57 17 h s -0.2409246320 -0.0672172430 0.1395096983 0.0000000000 0.0000000000 0.0000000000 0.0000000000 58 18 h s 0.2409246320 -0.0672172430 0.1395096983 0.0000000000 0.0000000000 0.0000000000 0.0000000000 59 19 h s 0.2136870882 0.1444293286 -0.1147785335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 60 20 h s -0.2136870882 0.1444293286 -0.1147785335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1470127801 -0.1031492458 -0.0738208911 -0.0085672890 36 37 38 39 1 1 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 2 1 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 3 1 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 4 1 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 5 1 c z -0.4624605288 0.0396817915 0.0362231393 -0.4796858436 6 2 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 7 2 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 8 2 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 9 2 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 10 2 c z -0.4624605288 0.0396817915 -0.0362231393 -0.4796858436 11 3 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 12 3 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 13 3 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 14 3 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 15 3 c z 0.2174889113 -0.5861701595 -0.2457405099 0.1546522728 16 4 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 17 4 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 18 4 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 19 4 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 20 4 c z 0.2174889113 -0.5861701595 0.2457405099 0.1546522728 21 5 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 22 5 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 23 5 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 24 5 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 25 5 c z 0.2799867035 0.5488471673 0.2367709521 0.1900088741 26 6 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 27 6 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 28 6 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 29 6 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 30 6 c z 0.2799867035 0.5488471673 -0.2367709521 0.1900088741 31 7 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 32 8 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 33 9 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 34 10 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 35 11 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 36 11 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 37 11 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 38 11 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 39 11 c z -0.1937801064 -0.0052982349 -0.4906825755 0.5275462020 40 12 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 41 12 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 42 12 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 43 12 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 44 12 c z -0.1937801064 -0.0052982349 0.4906825755 0.5275462020 45 13 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 46 14 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 47 15 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 48 15 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 49 15 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 50 15 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 51 15 c z 0.4658603073 -0.0167093912 0.5465618079 -0.4105303820 52 16 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 53 16 c s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 54 16 c x 0.0000000000 0.0000000000 0.0000000000 0.0000000000 55 16 c y 0.0000000000 0.0000000000 0.0000000000 0.0000000000 56 16 c z 0.4658603073 -0.0167093912 -0.5465618079 -0.4105303820 57 17 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 58 18 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 59 19 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 60 20 h s 0.0000000000 0.0000000000 0.0000000000 0.0000000000 end of uhf-scf at 45.81 seconds -------------------------------------------------------------------------------------------------------- ================================================================================ ********************* wavefunction analysis ********************* commence analysis at 45.81 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) 0.0000000 (debye) ================================================================================ --------------------------------------- mulliken and lowdin population analyses alpha electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 0.99543 0.99264 2 1 c s 0.58873 0.53416 3 1 c x 0.48181 0.50516 4 1 c y 0.48062 0.50028 5 1 c z 0.53218 0.52954 6 2 c s 0.99543 0.99264 7 2 c s 0.58873 0.53416 8 2 c x 0.48181 0.50516 9 2 c y 0.48062 0.50028 10 2 c z 0.53218 0.52954 11 3 c s 0.99543 0.99270 12 3 c s 0.58359 0.52574 13 3 c x 0.49896 0.51343 14 3 c y 0.47154 0.49902 15 3 c z 0.47939 0.48049 16 4 c s 0.99543 0.99270 17 4 c s 0.58359 0.52574 18 4 c x 0.49896 0.51343 19 4 c y 0.47154 0.49902 20 4 c z 0.47939 0.48049 21 5 c s 0.99542 0.99269 22 5 c s 0.58263 0.52469 23 5 c x 0.48333 0.50405 24 5 c y 0.48865 0.50981 25 5 c z 0.48326 0.48420 26 6 c s 0.99542 0.99269 27 6 c s 0.58263 0.52469 28 6 c x 0.48333 0.50405 29 6 c y 0.48865 0.50981 30 6 c z 0.48326 0.48420 31 7 h s 0.43580 0.45955 32 8 h s 0.43580 0.45955 33 9 h s 0.43770 0.46079 34 10 h s 0.43770 0.46079 35 11 c s 0.99545 0.99268 36 11 c s 0.57995 0.52346 37 11 c x 0.50784 0.52170 38 11 c y 0.45504 0.48365 39 11 c z 0.45374 0.45521 40 12 c s 0.99545 0.99268 41 12 c s 0.57995 0.52346 42 12 c x 0.50784 0.52170 43 12 c y 0.45504 0.48365 44 12 c z 0.45374 0.45521 45 13 h s 0.43863 0.46193 46 14 h s 0.43863 0.46193 47 15 c s 0.99564 0.99322 48 15 c s 0.61623 0.54068 49 15 c x 0.51971 0.53142 50 15 c y 0.51913 0.53292 51 15 c z 0.55144 0.55056 52 16 c s 0.99564 0.99322 53 16 c s 0.61623 0.54068 54 16 c x 0.51971 0.53142 55 16 c y 0.51913 0.53292 56 16 c z 0.55144 0.55056 57 17 h s 0.43088 0.45525 58 18 h s 0.43088 0.45525 59 19 h s 0.42185 0.44839 60 20 h s 0.42185 0.44839 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 3.07875 3.06177 2 c 6.0 3.07875 3.06177 3 c 6.0 3.02891 3.01137 4 c 6.0 3.02891 3.01137 5 c 6.0 3.03330 3.01544 6 c 6.0 3.03330 3.01544 7 h 1.0 0.43580 0.45955 8 h 1.0 0.43580 0.45955 9 h 1.0 0.43770 0.46079 10 h 1.0 0.43770 0.46079 11 c 6.0 2.99203 2.97670 12 c 6.0 2.99203 2.97670 13 h 1.0 0.43863 0.46193 14 h 1.0 0.43863 0.46193 15 c 6.0 3.20215 3.14881 16 c 6.0 3.20215 3.14881 17 h 1.0 0.43088 0.45525 18 h 1.0 0.43088 0.45525 19 h 1.0 0.42185 0.44839 20 h 1.0 0.42185 0.44839 ================================================================================ --------------------------------------- mulliken and lowdin population analyses beta electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 0.99540 0.99247 2 1 c s 0.57516 0.52552 3 1 c x 0.47776 0.50206 4 1 c y 0.47384 0.49500 5 1 c z 0.34317 0.34308 6 2 c s 0.99540 0.99247 7 2 c s 0.57516 0.52552 8 2 c x 0.47776 0.50206 9 2 c y 0.47384 0.49500 10 2 c z 0.34317 0.34308 11 3 c s 0.99544 0.99272 12 3 c s 0.58464 0.52624 13 3 c x 0.50148 0.51518 14 3 c y 0.47413 0.50087 15 3 c z 0.45409 0.45416 16 4 c s 0.99544 0.99272 17 4 c s 0.58464 0.52624 18 4 c x 0.50148 0.51518 19 4 c y 0.47413 0.50087 20 4 c z 0.45409 0.45416 21 5 c s 0.99543 0.99269 22 5 c s 0.58316 0.52486 23 5 c x 0.48748 0.50700 24 5 c y 0.48908 0.51007 25 5 c z 0.45217 0.45219 26 6 c s 0.99543 0.99269 27 6 c s 0.58316 0.52486 28 6 c x 0.48748 0.50700 29 6 c y 0.48908 0.51007 30 6 c z 0.45217 0.45219 31 7 h s 0.43706 0.46048 32 8 h s 0.43706 0.46048 33 9 h s 0.43924 0.46192 34 10 h s 0.43924 0.46192 35 11 c s 0.99549 0.99280 36 11 c s 0.58885 0.52862 37 11 c x 0.51367 0.52584 38 11 c y 0.46551 0.49124 39 11 c z 0.48455 0.48294 40 12 c s 0.99549 0.99280 41 12 c s 0.58885 0.52862 42 12 c x 0.51367 0.52584 43 12 c y 0.46551 0.49124 44 12 c z 0.48455 0.48294 45 13 h s 0.43657 0.46037 46 14 h s 0.43657 0.46037 47 15 c s 0.99558 0.99296 48 15 c s 0.59429 0.52715 49 15 c x 0.50961 0.52367 50 15 c y 0.50925 0.52541 51 15 c z 0.26603 0.26764 52 16 c s 0.99558 0.99296 53 16 c s 0.59429 0.52715 54 16 c x 0.50961 0.52367 55 16 c y 0.50925 0.52541 56 16 c z 0.26603 0.26764 57 17 h s 0.44526 0.46570 58 18 h s 0.44526 0.46570 59 19 h s 0.43662 0.45916 60 20 h s 0.43662 0.45916 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 2.86533 2.85813 2 c 6.0 2.86533 2.85813 3 c 6.0 3.00977 2.98917 4 c 6.0 3.00977 2.98917 5 c 6.0 3.00731 2.98682 6 c 6.0 3.00731 2.98682 7 h 1.0 0.43706 0.46048 8 h 1.0 0.43706 0.46048 9 h 1.0 0.43924 0.46192 10 h 1.0 0.43924 0.46192 11 c 6.0 3.04807 3.02143 12 c 6.0 3.04807 3.02143 13 h 1.0 0.43657 0.46037 14 h 1.0 0.43657 0.46037 15 c 6.0 2.87477 2.83683 16 c 6.0 2.87477 2.83683 17 h 1.0 0.44526 0.46570 18 h 1.0 0.44526 0.46570 19 h 1.0 0.43662 0.45916 20 h 1.0 0.43662 0.45916 ----- aos spin population ------ 1 1 c s 0.00003 0.00017 2 1 c s 0.01356 0.00864 3 1 c x 0.00405 0.00310 4 1 c y 0.00677 0.00527 5 1 c z 0.18901 0.18646 6 2 c s 0.00003 0.00017 7 2 c s 0.01356 0.00864 8 2 c x 0.00405 0.00310 9 2 c y 0.00677 0.00527 10 2 c z 0.18901 0.18646 11 3 c s -0.00001 -0.00002 12 3 c s -0.00106 -0.00050 13 3 c x -0.00252 -0.00175 14 3 c y -0.00259 -0.00185 15 3 c z 0.02530 0.02633 16 4 c s -0.00001 -0.00002 17 4 c s -0.00106 -0.00050 18 4 c x -0.00252 -0.00175 19 4 c y -0.00259 -0.00185 20 4 c z 0.02530 0.02633 21 5 c s -0.00001 -0.00001 22 5 c s -0.00053 -0.00017 23 5 c x -0.00414 -0.00295 24 5 c y -0.00042 -0.00026 25 5 c z 0.03109 0.03202 26 6 c s -0.00001 -0.00001 27 6 c s -0.00053 -0.00017 28 6 c x -0.00414 -0.00295 29 6 c y -0.00042 -0.00026 30 6 c z 0.03109 0.03202 31 7 h s -0.00126 -0.00093 32 8 h s -0.00126 -0.00093 33 9 h s -0.00153 -0.00113 34 10 h s -0.00153 -0.00113 35 11 c s -0.00004 -0.00011 36 11 c s -0.00890 -0.00515 37 11 c x -0.00582 -0.00415 38 11 c y -0.01047 -0.00759 39 11 c z -0.03081 -0.02773 40 12 c s -0.00004 -0.00011 41 12 c s -0.00890 -0.00515 42 12 c x -0.00582 -0.00415 43 12 c y -0.01047 -0.00759 44 12 c z -0.03081 -0.02773 45 13 h s 0.00206 0.00156 46 14 h s 0.00206 0.00156 47 15 c s 0.00006 0.00026 48 15 c s 0.02194 0.01353 49 15 c x 0.01010 0.00775 50 15 c y 0.00988 0.00751 51 15 c z 0.28540 0.28292 52 16 c s 0.00006 0.00026 53 16 c s 0.02194 0.01353 54 16 c x 0.01010 0.00775 55 16 c y 0.00988 0.00751 56 16 c z 0.28540 0.28292 57 17 h s -0.01438 -0.01044 58 18 h s -0.01438 -0.01044 59 19 h s -0.01477 -0.01078 60 20 h s -0.01477 -0.01078 ----- atomic spin population ----- 1 c 6.0 0.21342 0.20364 2 c 6.0 0.21342 0.20364 3 c 6.0 0.01913 0.02221 4 c 6.0 0.01913 0.02221 5 c 6.0 0.02599 0.02862 6 c 6.0 0.02599 0.02862 7 h 1.0 -0.00126 -0.00093 8 h 1.0 -0.00126 -0.00093 9 h 1.0 -0.00153 -0.00113 10 h 1.0 -0.00153 -0.00113 11 c 6.0 -0.05604 -0.04473 12 c 6.0 -0.05604 -0.04473 13 h 1.0 0.00206 0.00156 14 h 1.0 0.00206 0.00156 15 c 6.0 0.32738 0.31198 16 c 6.0 0.32738 0.31198 17 h 1.0 -0.01438 -0.01044 18 h 1.0 -0.01438 -0.01044 19 h 1.0 -0.01477 -0.01078 20 h 1.0 -0.01477 -0.01078 ================================================================================ --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.99083 1.98510 2 1 c s 1.16389 1.05968 3 1 c x 0.95956 1.00721 4 1 c y 0.95446 0.99528 5 1 c z 0.87534 0.87262 6 2 c s 1.99083 1.98510 7 2 c s 1.16389 1.05968 8 2 c x 0.95956 1.00721 9 2 c y 0.95446 0.99528 10 2 c z 0.87534 0.87262 11 3 c s 1.99087 1.98542 12 3 c s 1.16823 1.05198 13 3 c x 1.00044 1.02861 14 3 c y 0.94566 0.99989 15 3 c z 0.93348 0.93464 16 4 c s 1.99087 1.98542 17 4 c s 1.16823 1.05198 18 4 c x 1.00044 1.02861 19 4 c y 0.94566 0.99989 20 4 c z 0.93348 0.93464 21 5 c s 1.99085 1.98538 22 5 c s 1.16579 1.04955 23 5 c x 0.97081 1.01105 24 5 c y 0.97773 1.01989 25 5 c z 0.93543 0.93639 26 6 c s 1.99085 1.98538 27 6 c s 1.16579 1.04955 28 6 c x 0.97081 1.01105 29 6 c y 0.97773 1.01989 30 6 c z 0.93543 0.93639 31 7 h s 0.87286 0.92002 32 8 h s 0.87286 0.92002 33 9 h s 0.87694 0.92272 34 10 h s 0.87694 0.92272 35 11 c s 1.99095 1.98548 36 11 c s 1.16880 1.05208 37 11 c x 1.02151 1.04754 38 11 c y 0.92055 0.97488 39 11 c z 0.93828 0.93814 40 12 c s 1.99095 1.98548 41 12 c s 1.16880 1.05208 42 12 c x 1.02151 1.04754 43 12 c y 0.92055 0.97488 44 12 c z 0.93828 0.93814 45 13 h s 0.87521 0.92230 46 14 h s 0.87521 0.92230 47 15 c s 1.99122 1.98618 48 15 c s 1.21052 1.06783 49 15 c x 1.02932 1.05509 50 15 c y 1.02838 1.05833 51 15 c z 0.81747 0.81821 52 16 c s 1.99122 1.98618 53 16 c s 1.21052 1.06783 54 16 c x 1.02932 1.05509 55 16 c y 1.02838 1.05833 56 16 c z 0.81747 0.81821 57 17 h s 0.87613 0.92095 58 18 h s 0.87613 0.92095 59 19 h s 0.85847 0.90755 60 20 h s 0.85847 0.90755 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 5.94408 5.91990 2 c 6.0 5.94408 5.91990 3 c 6.0 6.03868 6.00054 4 c 6.0 6.03868 6.00054 5 c 6.0 6.04060 6.00225 6 c 6.0 6.04060 6.00225 7 h 1.0 0.87286 0.92002 8 h 1.0 0.87286 0.92002 9 h 1.0 0.87694 0.92272 10 h 1.0 0.87694 0.92272 11 c 6.0 6.04010 5.99813 12 c 6.0 6.04010 5.99813 13 h 1.0 0.87521 0.92230 14 h 1.0 0.87521 0.92230 15 c 6.0 6.07692 5.98564 16 c 6.0 6.07692 5.98564 17 h 1.0 0.87613 0.92095 18 h 1.0 0.87613 0.92095 19 h 1.0 0.85847 0.90755 20 h 1.0 0.85847 0.90755 ================================================================================ ------------------- atomic spin density ------------------- ( * pi/(2*(nalpha-nbeta)) 1 c 6.0 0.02551 ( 0.04007 ) 2 c 6.0 0.02551 ( 0.04007 ) 3 c 6.0 -0.00177 ( -0.00278 ) 4 c 6.0 -0.00177 ( -0.00278 ) 5 c 6.0 -0.00078 ( -0.00122 ) 6 c 6.0 -0.00078 ( -0.00122 ) 7 h 1.0 -0.00051 ( -0.00080 ) 8 h 1.0 -0.00051 ( -0.00080 ) 9 h 1.0 -0.00061 ( -0.00095 ) 10 h 1.0 -0.00061 ( -0.00095 ) 11 c 6.0 -0.01557 ( -0.02446 ) 12 c 6.0 -0.01557 ( -0.02446 ) 13 h 1.0 0.00067 ( 0.00105 ) 14 h 1.0 0.00067 ( 0.00105 ) 15 c 6.0 0.03904 ( 0.06133 ) 16 c 6.0 0.03904 ( 0.06133 ) 17 h 1.0 -0.00508 ( -0.00797 ) 18 h 1.0 -0.00508 ( -0.00797 ) 19 h 1.0 -0.00522 ( -0.00820 ) 20 h 1.0 -0.00522 ( -0.00820 ) ----- spinfree UHF natural orbital occupations ----- 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 2.0000000 1.9999997 1.9999997 1.9999994 1.9999993 1.9999989 1.9999988 1.9999988 1.9999951 1.9999942 1.9999870 1.9999869 1.9999781 1.9999778 1.9999679 1.9999671 1.9999494 1.9999468 1.9999006 1.9999005 1.9990955 1.9974660 1.9899482 1.0000000 0.0100518 0.0025340 0.0009045 0.0000995 0.0000994 0.0000532 0.0000506 0.0000329 0.0000321 0.0000222 0.0000219 0.0000131 0.0000130 0.0000058 0.0000049 0.0000012 0.0000012 0.0000011 0.0000007 0.0000006 0.0000003 0.0000003 0.0000000 0.0000000 0.0000000 end of wavefunction analysis at 45.83 seconds. ================================================================================ ************************************************************ ************************************************************ * * * job option complete at 45.83 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 45.83 seconds *summary of dumpfile on ed3 at block 1 * *current length= 457 blocks * *maximum length= 9999999 blocks * *section type block length * 2 3 272 41 * 3 3 313 41 * 205 5 250 4 * 206 6 254 4 * 207 7 366 4 * 208 8 370 41 * 209 9 411 1 * 210 10 412 4 * 211 11 416 41 * 212 12 457 1 * 213 13 201 1 * 242 42 354 8 * 244 44 193 7 * 253 53 206 4 * 303 103 200 1 * 408 101 7 14 * 420 100 122 71 * 421 25 258 1 * 467 167 259 13 * 490 51 235 5 * 491 1 61 61 * 492 2 210 25 * 493 15 6 1 * 494 16 365 1 * 496 18 21 40 * 497 19 240 10 * 499 99 362 3 * 501 21 2 4 * 504 23 202 4 *summary of vector sections * *section type created: title: * 2 uhf 13:54:48 on Aug 4 divinylbenzene unrestricted singlepoint * 3 uhf 13:54:48 on Aug 4 divinylbenzene unrestricted singlepoint file positions lfn block length =================== ed2 1021 1021 ed3 314 314 ed7 42 42 ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.01 0.02 0.01 0.03 vector generation 0.01 0.02 0.02 0.04 2e-integral evaluation 0.23 0.50 0.25 0.51 scf 0.76 1.66 0.89 1.81 wave-function analysis 0.02 0.04 0.03 0.06 ExCorr. energy 44.80 97.75 48.01 97.55 other 0.00 0.00 0.00 0.01 ****************************************************************************** Total 45.83 49.22 ****************************************************************************** Memory high water mark ====================== heap memory high water mark = 126866 words rungamess: gamess completed rungamess: scratch directory has not been deleted as it is not empty cclib-1.1/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.in0000664000175000017500000000071712106006202021047 0ustar noelnoel00000000000000TITLE MoOCl4 singlepoint with ECP CHARGE -2 GEOMETRY BOHR 0.000325 -0.000325 0.051810 42.00 Mo 0.000206 -0.000206 1.741504 8.00 O 1.711727 -1.711727 -0.659846 17.00 Cl -1.710992 -1.711738 -0.660079 17.00 Cl -1.711004 1.711004 -0.660311 17.00 Cl 1.711738 1.710992 -0.660079 17.00 Cl END BASIS ECP Mo LANL2 ECP Cl LANL2 DZP O END RUNTYPE SCF PSEUDO ECP Mo LANL2 Mo Cl LANL2 Cl ENTER cclib-1.1/data/Molpro/0000775000175000017500000000000012106006317014522 5ustar noelnoel00000000000000cclib-1.1/data/Molpro/basicMolpro2006/0000775000175000017500000000000012106006317017304 5ustar noelnoel00000000000000cclib-1.1/data/Molpro/basicMolpro2006/C_bigbasis.out0000664000175000017500000053412212106006171022067 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,C big basis gprint,basis,orbital basis=aug-cc-pCVQZ geometry={nosym,angstrom; c 6.0 -1.4152533224 0.2302217854 0.0000000000 } hf orbprint,9999 Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * C big basis Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 01:38:59 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = AUG-CC-PCVQZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S aug-cc-pCVQZ selected for orbital group 1 Library entry C P aug-cc-pCVQZ selected for orbital group 1 Library entry C D aug-cc-pCVQZ selected for orbital group 1 Library entry C F aug-cc-pCVQZ selected for orbital group 1 Library entry C G aug-cc-pCVQZ selected for orbital group 1 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Atom Rotational constants: 0.0000000 0.0000000 0.0000000 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 0.000000000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 33980.000000 0.000091 -0.000019 0.000000 0.000000 0.000000 2.1 A 5089.000000 0.000704 -0.000151 0.000000 0.000000 0.000000 3.1 A 1157.000000 0.003693 -0.000785 0.000000 0.000000 0.000000 4.1 A 326.600000 0.015360 -0.003324 0.000000 0.000000 0.000000 5.1 A 106.100000 0.052929 -0.011512 0.000000 0.000000 0.000000 38.110000 0.147043 -0.034160 0.000000 0.000000 0.000000 14.750000 0.305631 -0.077173 0.000000 0.000000 0.000000 6.035000 0.399345 -0.141493 0.000000 0.000000 0.000000 2.530000 0.217051 -0.118019 0.000000 0.000000 0.000000 0.735500 0.015894 0.273806 1.000000 0.000000 0.000000 0.290500 -0.003084 0.586510 0.000000 1.000000 0.000000 0.111100 0.000978 0.285430 0.000000 0.000000 1.000000 6.1 A 1 1s 7.216000 1.000000 7.1 A 1 1s 19.570000 1.000000 8.1 A 1 1s 53.073000 1.000000 9.1 A 1 1s 0.041450 1.000000 10.1 A 1 2px 34.510000 0.005378 7.915000 0.036132 2.368000 0.142493 0.813200 0.342150 0.289000 0.463864 0.100700 0.250028 11.1 A 1 2py 34.510000 0.005378 7.915000 0.036132 2.368000 0.142493 0.813200 0.342150 0.289000 0.463864 0.100700 0.250028 12.1 A 1 2pz 34.510000 0.005378 7.915000 0.036132 2.368000 0.142493 0.813200 0.342150 0.289000 0.463864 0.100700 0.250028 13.1 A 1 2px 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 1.000000 0.289000 0.000000 0.100700 0.000000 14.1 A 1 2py 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 1.000000 0.289000 0.000000 0.100700 0.000000 15.1 A 1 2pz 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 1.000000 0.289000 0.000000 0.100700 0.000000 16.1 A 1 2px 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 0.000000 0.289000 1.000000 0.100700 0.000000 17.1 A 1 2py 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 0.000000 0.289000 1.000000 0.100700 0.000000 18.1 A 1 2pz 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 0.000000 0.289000 1.000000 0.100700 0.000000 19.1 A 1 2px 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 0.000000 0.289000 0.000000 0.100700 1.000000 20.1 A 1 2py 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 0.000000 0.289000 0.000000 0.100700 1.000000 21.1 A 1 2pz 34.510000 0.000000 7.915000 0.000000 2.368000 0.000000 0.813200 0.000000 0.289000 0.000000 0.100700 1.000000 22.1 A 1 2px 8.182000 1.000000 23.1 A 1 2py 8.182000 1.000000 24.1 A 1 2pz 8.182000 1.000000 25.1 A 1 2px 24.186000 1.000000 26.1 A 1 2py 24.186000 1.000000 27.1 A 1 2pz 24.186000 1.000000 28.1 A 1 2px 71.494000 1.000000 29.1 A 1 2py 71.494000 1.000000 30.1 A 1 2pz 71.494000 1.000000 31.1 A 1 2px 0.032180 1.000000 32.1 A 1 2py 0.032180 1.000000 33.1 A 1 2pz 0.032180 1.000000 34.1 A 1 3d0 1.848000 1.000000 35.1 A 1 3d2- 1.848000 1.000000 36.1 A 1 3d1+ 1.848000 1.000000 37.1 A 1 3d2+ 1.848000 1.000000 38.1 A 1 3d1- 1.848000 1.000000 39.1 A 1 3d0 0.649000 1.000000 40.1 A 1 3d2- 0.649000 1.000000 41.1 A 1 3d1+ 0.649000 1.000000 42.1 A 1 3d2+ 0.649000 1.000000 43.1 A 1 3d1- 0.649000 1.000000 44.1 A 1 3d0 0.228000 1.000000 45.1 A 1 3d2- 0.228000 1.000000 46.1 A 1 3d1+ 0.228000 1.000000 47.1 A 1 3d2+ 0.228000 1.000000 48.1 A 1 3d1- 0.228000 1.000000 49.1 A 1 3d0 8.656000 1.000000 50.1 A 1 3d2- 8.656000 1.000000 51.1 A 1 3d1+ 8.656000 1.000000 52.1 A 1 3d2+ 8.656000 1.000000 53.1 A 1 3d1- 8.656000 1.000000 54.1 A 1 3d0 33.213000 1.000000 55.1 A 1 3d2- 33.213000 1.000000 56.1 A 1 3d1+ 33.213000 1.000000 57.1 A 1 3d2+ 33.213000 1.000000 58.1 A 1 3d1- 33.213000 1.000000 59.1 A 1 3d0 0.076600 1.000000 60.1 A 1 3d2- 0.076600 1.000000 61.1 A 1 3d1+ 0.076600 1.000000 62.1 A 1 3d2+ 0.076600 1.000000 63.1 A 1 3d1- 0.076600 1.000000 64.1 A 1 4f1+ 1.419000 1.000000 65.1 A 1 4f1- 1.419000 1.000000 66.1 A 1 4f0 1.419000 1.000000 67.1 A 1 4f3+ 1.419000 1.000000 68.1 A 1 4f2- 1.419000 1.000000 69.1 A 1 4f3- 1.419000 1.000000 70.1 A 1 4f2+ 1.419000 1.000000 71.1 A 1 4f1+ 0.485000 1.000000 72.1 A 1 4f1- 0.485000 1.000000 73.1 A 1 4f0 0.485000 1.000000 74.1 A 1 4f3+ 0.485000 1.000000 75.1 A 1 4f2- 0.485000 1.000000 76.1 A 1 4f3- 0.485000 1.000000 77.1 A 1 4f2+ 0.485000 1.000000 78.1 A 1 4f1+ 24.694000 1.000000 79.1 A 1 4f1- 24.694000 1.000000 80.1 A 1 4f0 24.694000 1.000000 81.1 A 1 4f3+ 24.694000 1.000000 82.1 A 1 4f2- 24.694000 1.000000 83.1 A 1 4f3- 24.694000 1.000000 84.1 A 1 4f2+ 24.694000 1.000000 85.1 A 1 4f1+ 0.187000 1.000000 86.1 A 1 4f1- 0.187000 1.000000 87.1 A 1 4f0 0.187000 1.000000 88.1 A 1 4f3+ 0.187000 1.000000 89.1 A 1 4f2- 0.187000 1.000000 90.1 A 1 4f3- 0.187000 1.000000 91.1 A 1 4f2+ 0.187000 1.000000 92.1 A 1 5g0 1.011000 1.000000 93.1 A 1 5g2- 1.011000 1.000000 94.1 A 1 5g1+ 1.011000 1.000000 95.1 A 1 5g4+ 1.011000 1.000000 96.1 A 1 5g1- 1.011000 1.000000 97.1 A 1 5g2+ 1.011000 1.000000 98.1 A 1 5g4- 1.011000 1.000000 99.1 A 1 5g3+ 1.011000 1.000000 100.1 A 1 5g3- 1.011000 1.000000 101.1 A 1 5g0 0.424000 1.000000 102.1 A 1 5g2- 0.424000 1.000000 103.1 A 1 5g1+ 0.424000 1.000000 104.1 A 1 5g4+ 0.424000 1.000000 105.1 A 1 5g1- 0.424000 1.000000 106.1 A 1 5g2+ 0.424000 1.000000 107.1 A 1 5g4- 0.424000 1.000000 108.1 A 1 5g3+ 0.424000 1.000000 109.1 A 1 5g3- 0.424000 1.000000 NUCLEAR CHARGE: 6 NUMBER OF PRIMITIVE AOS: 152 NUMBER OF SYMMETRY AOS: 122 NUMBER OF CONTRACTIONS: 109 ( 109A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 4 ( 4A ) NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 3 4 2 3 4 2 3 4 2 3 4 2 3 4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 5 6 7 8 9 5 6 7 8 9 5 6 7 8 9 5 6 7 8 9 5 6 7 8 910111213141516 10111213141516101112 13141516101112131415 16171819202122232425 171819202122232425 Eigenvalues of metric 1 0.296E-04 0.192E-02 0.222E-02 0.222E-02 0.222E-02 0.175E-01 0.502E-01 0.761E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 20.972 MB (compressed) written to integral file ( 15.4%) Node minimum: 20.972 MB, node maximum: 20.972 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 17973010. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 17015161. AND WROTE 1729576. INTEGRALS IN 6 RECORDS. CPU TIME: 0.34 SEC, REAL TIME: 0.43 SEC SORT2 READ 1729576. AND WROTE 17973010. INTEGRALS IN 80 RECORDS. CPU TIME: 0.88 SEC, REAL TIME: 1.16 SEC Node minimum: 17973010. Node maximum: 17973010. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.90 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 3.87 3.76 REAL TIME * 4.42 SEC DISK USED * 52.10 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 3+ 3- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 3 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -37.57908881 24.141959 0.000000 0.000000 0.000000 0 2 0.000D+00 0.330D-02 -37.60404388 25.479557 0.000000 0.000000 0.000000 1 3 0.795D-02 0.645D-03 -37.60452750 25.400537 0.000000 0.000000 0.000000 2 4 0.101D-02 0.112D-03 -37.60457549 25.409610 0.000000 0.000000 0.000000 3 5 0.298D-03 0.213D-04 -37.60457821 25.412835 0.000000 0.000000 0.000000 4 6 0.858D-04 0.372D-05 -37.60457827 25.413173 0.000000 0.000000 0.000000 5 7 0.142D-04 0.358D-06 -37.60457828 25.413180 0.000000 0.000000 0.000000 5 8 0.927D-06 0.733D-07 -37.60457828 25.413180 0.000000 0.000000 0.000000 0 Final occupancy: 3 !RHF STATE 1.1 ENERGY -37.604578275163 Nuclear energy 0.00000000 One-electron energy -50.31116829 Two-electron energy 12.70659002 Virial quotient -1.00002389 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 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-0.000002 -0.000012 -0.000009 0.000127 -0.000246 0.000001 0.000006 0.000005 -0.000064 0.001606 -0.000006 -0.000040 -0.000030 0.000415 -0.002943 0.000011 0.000073 0.000056 -0.000761 0.000084 0.000000 -0.000002 -0.000002 0.000022 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 106.1 0 224.8202 438.0666 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.625911 2.773790 -0.418455 0.267641 -1.186080 0.178933 0.261597 -1.159293 0.174892 0.169316 -0.750343 0.113197 0.206983 -0.917268 0.138380 -0.341933 1.515313 -0.228601 0.346172 -1.534095 0.231434 -0.003913 0.017339 -0.002616 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000005 -0.000002 0.000000 0.000000 0.000000 -0.000001 0.000002 -0.000007 0.000003 0.000000 0.000001 0.000000 0.000002 -0.000008 0.000035 -0.000014 0.000000 -0.000003 -0.000001 -0.000008 -0.000001 0.000004 -0.000002 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 107.1 0 224.8202 438.0666 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -2.804886 -0.625008 0.052499 1.199377 0.267255 -0.022449 1.172290 0.261219 -0.021942 0.758755 0.169072 -0.014202 0.927552 0.206685 -0.017361 -1.532301 -0.341440 0.028680 1.551293 0.345672 -0.029036 -0.017533 -0.003907 0.000328 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000008 0.000002 0.000000 0.000000 0.000002 0.000000 -0.000001 -0.000037 -0.000008 0.000002 0.000001 -0.000009 0.000000 0.000003 -0.000005 -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 108.1 0 224.8392 438.0859 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.040342 -0.419923 -2.843861 -0.017250 0.179559 1.216034 -0.016861 0.175507 1.188595 -0.010913 0.113593 0.769287 -0.013340 0.138857 0.940386 0.022035 -0.229363 -1.553320 -0.022306 0.232182 1.572417 0.000252 -0.002624 -0.017773 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 0.000009 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000017 -0.000045 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000002 -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 109.1 0 508.4469 1004.1268 68.888155126.409972-35.967649-73.722471-36.252731-13.880356 -7.956733 -7.232811 0.030944 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 0.000000 0.000000 0.000000 0.000004 -0.000014 0.000000 0.000000 0.000000 -0.000004 0.000008 0.000000 0.000000 0.000000 0.000002 -0.000017 0.000000 0.000000 0.000000 -0.000004 0.000016 0.000000 0.000000 0.000000 0.000004 -0.000003 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.90 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.50 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 7.42 3.55 3.76 REAL TIME * 8.16 SEC DISK USED * 53.32 MB ********************************************************************************************************************************** HF-SCF -37.60457828 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_sphf_un.out0000664000175000017500000100636512106006171022343 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,divinylbenzene sp scf gprint,basis,orbital basis=sto-3g set,charge=1 set,spin=1 geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 uhf orbprint,9999 {matrop load,s print,s} Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * divinylbenzene sp scf Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 00:15:00 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = STO-3G SETTING CHARGE = 1.00000000 SETTING SPIN = 1.00000000 SETTING CXX2 = 1.43000000 SETTING CXX3 = 1.40300000 SETTING CXX4 = 1.40900000 SETTING CC8 = 1.45000000 SETTING CCC8 = 120.00000000 SETTING HC10 = 1.09700000 SETTING HCC10 = 120.00000000 SETTING HC12 = 1.09872000 SETTING HCC12 = 120.00000000 SETTING CC14 = 1.34230000 SETTING CCC14 = 120.00000000 SETTING HC16 = 1.10000000 SETTING HCC16 = 120.00000000 SETTING HC18 = 1.09660000 SETTING HCC18 = 109.47100000 SETTING HC20 = 1.09590000 SETTING HCC20 = 126.00000000 Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.5175472 0.7291343 0.6278061 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.651107080 0.523546236 0.000000000 2 C 6.00 0.855682047 2.509406975 0.000000000 3 C 6.00 -1.752833324 2.004280785 0.000000000 4 C 6.00 -2.651107080 -0.523546236 0.000000000 5 C 6.00 -0.855682047 -2.509406975 0.000000000 6 C 6.00 1.752833324 -2.004280785 0.000000000 7 C 6.00 5.330164351 1.098711304 0.000000000 8 C 6.00 -5.330164351 -1.098711304 0.000000000 9 C 6.00 7.031308534 -0.782868479 0.000000000 10 C 6.00 -7.031308534 0.782868479 0.000000000 11 H 1.00 3.097427459 -3.582101290 0.000000000 12 H 1.00 -3.097427459 3.582101290 0.000000000 13 H 1.00 1.493258712 4.485370929 0.000000000 14 H 1.00 -1.493258712 -4.485370929 0.000000000 15 H 1.00 5.968483787 3.076977240 0.000000000 16 H 1.00 -5.968483787 -3.076977240 0.000000000 17 H 1.00 -8.943814497 -0.015027804 0.000000000 18 H 1.00 8.943814497 0.015027804 0.000000000 19 H 1.00 -6.604866389 2.809437980 0.000000000 20 H 1.00 6.604866389 -2.809437980 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.677161542 1- 6 2.682686189 1- 7 2.740102683 2- 3 2.656972884 2-13 2.076279738 (1.416692980) (1.419616498) (1.450000000) (1.406009602) (1.098720000) 3- 4 2.682686189 3-12 2.073029409 4- 5 2.677161542 4- 8 2.740102683 5- 6 2.656972884 (1.419616498) (1.097000000) (1.416692980) (1.450000000) (1.406009602) 5-14 2.076279738 6-11 2.073029409 7- 9 2.536579194 7-15 2.078698587 8-10 2.536579194 (1.098720000) (1.097000000) (1.342300000) (1.100000000) (1.342300000) 8-16 2.078698587 9-18 2.072273519 9-20 2.070950711 10-17 2.072273519 10-19 2.070950711 (1.100000000) (1.096600000) (1.095900000) (1.096600000) (1.095900000) Bond angles 1- 2- 3 121.15746356 1- 2-13 120.00000000 1- 6- 5 120.52228233 1- 6-11 120.00000000 1- 7- 9 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 2- 3- 4 120.52228233 2- 3-12 119.47771767 3- 2-13 118.84253644 3- 4- 5 118.32025410 3- 4- 8 121.67974590 4- 3-12 120.00000000 4- 5- 6 121.15746356 4- 5-14 120.00000000 4- 8-10 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6-11 119.47771767 6- 1- 7 121.67974590 6- 5-14 118.84253644 7- 9-18 109.47100000 7- 9-20 126.00000000 8-10-17 109.47100000 8-10-19 126.00000000 9- 7-15 120.00000000 10- 8-16 120.00000000 17-10-19 124.52900000 18- 9-20 124.52900000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 452.43145287 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.5%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1716680. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.15 SEC, REAL TIME: 0.25 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 2.56 2.44 REAL TIME * 3.87 SEC DISK USED * 20.44 MB ********************************************************************************************************************************** 1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 35+ 34- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.38E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA) Orbital guess generated from atomic densities. Occupancy: 35 Molecular orbital dump at record 2200.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. 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0.000000 -0.036900 0.246303 0.110184 -0.205770 0.000000 0.013983 -0.114845 -0.598657 -0.156588 0.000000 0.017565 -0.112766 -0.114077 0.421914 0.000000 -0.036900 0.246303 -0.110184 0.205770 0.000000 0.086333 -0.565982 0.183665 -0.206013 0.000000 0.086333 -0.565982 -0.183665 0.206013 0.000000 -0.019075 0.109861 0.243390 0.271651 0.000000 -0.019075 0.109861 -0.243390 -0.271651 0.000000 0.054753 0.054753 0.342286 0.342286 0.358694 0.358694 -0.352353 -0.352353 0.203875 0.203875 53.1 0 0.6538 -14.6310 -0.003955 0.020072 0.064375 0.147523 0.000000 -0.007223 0.039402 0.177719 0.508247 0.000000 0.012659 -0.075318 0.413582 -0.489208 0.000000 -0.003955 0.020072 -0.064375 -0.147523 0.000000 -0.007223 0.039402 -0.177719 -0.508247 0.000000 0.012659 -0.075318 -0.413582 0.489208 0.000000 0.059491 -0.404042 -0.151977 0.101337 0.000000 0.059491 -0.404042 0.151977 -0.101337 0.000000 -0.055281 0.382410 -0.151551 0.135414 0.000000 -0.055281 0.382410 0.151551 -0.135414 0.000000 0.569145 0.569145 -0.463984 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0.000000 0.068066 -0.485562 -0.000420 -0.574278 0.000000 -0.054299 0.408035 -0.471911 0.170309 0.000000 -0.054299 0.408035 0.471911 -0.170309 0.000000 0.006448 0.006448 0.173495 0.173495 -0.222392 -0.222392 0.138311 0.138311 -0.124165 -0.124165 56.1 0 0.7439 -13.9239 0.076047 -0.548420 0.030260 0.266649 0.000000 -0.003195 0.011460 -0.055866 -0.295564 0.000000 0.049874 -0.346941 0.035896 0.370527 0.000000 -0.076047 0.548420 0.030260 0.266649 0.000000 0.003195 -0.011460 -0.055866 -0.295564 0.000000 -0.049874 0.346941 0.035896 0.370527 0.000000 0.023312 -0.174731 -0.363924 -0.404392 0.000000 -0.023312 0.174731 -0.363924 -0.404392 0.000000 -0.006826 0.038805 0.353686 0.443269 0.000000 0.006826 -0.038805 0.353686 0.443269 0.000000 0.015275 -0.015275 0.186141 -0.186141 0.430340 -0.430340 0.384633 -0.384633 -0.362482 0.362482 57.1 0 0.8149 -14.0662 -0.026255 0.186335 0.448974 -0.141169 0.000000 0.008390 -0.060376 0.268816 -0.168220 0.000000 0.002342 -0.011188 0.346728 -0.013505 0.000000 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-0.118170 0.118170 59.1 0 0.8967 -15.7652 -0.004540 0.032595 -0.073731 0.668152 0.000000 0.007887 -0.060143 -0.493015 0.238664 0.000000 -0.005771 0.042117 -0.342381 -0.447689 0.000000 -0.004540 0.032595 0.073731 -0.668152 0.000000 0.007887 -0.060143 0.493015 -0.238664 0.000000 -0.005771 0.042117 0.342381 0.447689 0.000000 -0.035575 0.281472 0.338148 -0.476632 0.000000 -0.035575 0.281472 -0.338148 0.476632 0.000000 0.046789 -0.375952 0.249839 -0.404830 0.000000 0.046789 -0.375952 -0.249839 0.404830 0.000000 0.084944 0.084944 -0.023837 -0.023837 0.142490 0.142490 0.053377 0.053377 -0.125538 -0.125538 60.1 0 0.9116 -15.9724 0.024558 -0.190453 0.657229 0.166905 0.000000 -0.042676 0.318760 -0.214323 -0.529248 0.000000 0.043255 -0.325587 -0.398777 0.446063 0.000000 -0.024558 0.190453 0.657229 0.166905 0.000000 0.042676 -0.318760 -0.214323 -0.529248 0.000000 -0.043255 0.325587 -0.398777 0.446063 0.000000 0.014792 -0.095840 0.455007 0.066539 0.000000 -0.014792 0.095840 0.455007 0.066539 0.000000 0.007279 -0.066247 -0.074498 -0.313554 0.000000 -0.007279 0.066247 -0.074498 -0.313554 0.000000 0.307620 -0.307620 0.269591 -0.269591 -0.106518 0.106518 -0.130394 0.130394 0.234550 -0.234550 ELECTRON ORBITALS FOR NEGATIVE SPIN =================================== Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 - -11.2893 -43.7468 0.701726 0.024875 -0.000561 -0.000072 0.000000 0.001161 -0.004925 -0.001977 0.002292 0.000000 -0.000993 0.004909 -0.000947 -0.002874 0.000000 -0.701726 -0.024875 -0.000561 -0.000072 0.000000 -0.001161 0.004925 -0.001977 0.002292 0.000000 0.000993 -0.004909 -0.000947 -0.002874 0.000000 0.000552 -0.004319 0.002803 0.000637 0.000000 -0.000552 0.004319 0.002803 0.000637 0.000000 -0.000136 0.000145 0.000033 0.000043 0.000000 0.000136 -0.000145 0.000033 0.000043 0.000000 0.000110 -0.000110 0.000106 -0.000106 0.000041 -0.000041 0.000075 -0.000075 0.000070 -0.000070 2.1 - -11.2892 -43.7468 0.701756 0.024781 -0.000341 -0.000024 0.000000 0.000501 -0.004619 -0.002061 0.002307 0.000000 0.000296 -0.004598 0.001024 0.002903 0.000000 0.701756 0.024781 0.000341 0.000024 0.000000 0.000501 -0.004619 0.002061 -0.002307 0.000000 0.000296 -0.004598 -0.001024 -0.002903 0.000000 0.000482 -0.004382 0.002846 0.000647 0.000000 0.000482 -0.004382 -0.002846 -0.000647 0.000000 -0.000141 0.000144 0.000030 0.000044 0.000000 -0.000141 0.000144 -0.000030 -0.000044 0.000000 0.000014 0.000014 0.000006 0.000006 0.000046 0.000046 -0.000075 -0.000075 -0.000062 -0.000062 3.1 - -11.2614 -42.9173 0.000379 0.004940 -0.001045 -0.002988 0.000000 0.024109 -0.004155 0.002963 0.000639 0.000000 0.701231 0.025079 0.000540 -0.000841 0.000000 -0.000379 -0.004940 -0.001045 -0.002988 0.000000 -0.024109 0.004155 0.002963 0.000639 0.000000 -0.701231 -0.025079 0.000540 -0.000841 0.000000 0.000287 -0.000209 0.000074 0.000015 0.000000 -0.000287 0.000209 0.000074 0.000015 0.000000 0.000308 0.000115 -0.000143 -0.000069 0.000000 -0.000308 -0.000115 -0.000143 -0.000069 0.000000 0.004611 -0.004611 -0.000045 0.000045 0.000033 -0.000033 -0.000041 0.000041 0.000157 -0.000157 4.1 - -11.2614 -42.9173 0.000348 -0.004833 0.001162 0.002943 0.000000 0.015911 -0.004144 0.003088 0.000689 0.000000 0.701503 0.025016 0.000397 -0.000602 0.000000 0.000348 -0.004833 -0.001162 -0.002943 0.000000 0.015911 -0.004144 -0.003088 -0.000689 0.000000 0.701503 0.025016 -0.000397 0.000602 0.000000 -0.000724 0.000096 0.000017 -0.000046 0.000000 -0.000724 0.000096 -0.000017 0.000046 0.000000 -0.000334 -0.000130 0.000149 0.000062 0.000000 -0.000334 -0.000130 -0.000149 -0.000062 0.000000 -0.004702 -0.004702 -0.000118 -0.000118 -0.000045 -0.000045 -0.000040 -0.000040 0.000161 0.000161 5.1 - -11.2556 -42.7482 -0.000589 -0.005319 0.002203 -0.002163 0.000000 0.701177 0.025586 -0.000433 -0.001044 0.000000 -0.023593 -0.005928 -0.003066 -0.000460 0.000000 0.000589 0.005319 0.002203 -0.002163 0.000000 -0.701177 -0.025586 -0.000433 -0.001044 0.000000 0.023593 0.005928 -0.003066 -0.000460 0.000000 -0.000699 0.000190 -0.000039 -0.000085 0.000000 0.000699 -0.000190 -0.000039 -0.000085 0.000000 -0.000032 -0.000067 0.000039 -0.000015 0.000000 0.000032 0.000067 0.000039 -0.000015 0.000000 -0.000274 0.000274 -0.004617 0.004617 -0.000040 0.000040 -0.000001 0.000001 -0.000017 0.000017 6.1 - -11.2556 -42.7480 0.000130 -0.004656 0.002180 -0.002408 0.000000 0.701457 0.025380 -0.000317 -0.000735 0.000000 -0.015312 -0.005306 -0.003181 -0.000490 0.000000 0.000130 -0.004656 -0.002180 0.002408 0.000000 0.701457 0.025380 0.000317 0.000735 0.000000 -0.015312 -0.005306 0.003181 0.000490 0.000000 -0.001202 0.000056 0.000032 -0.000030 0.000000 -0.001202 0.000056 -0.000032 0.000030 0.000000 -0.000092 -0.000065 0.000061 -0.000005 0.000000 -0.000092 -0.000065 -0.000061 0.000005 0.000000 0.000096 0.000096 -0.004704 -0.004704 -0.000042 -0.000042 -0.000008 -0.000008 -0.000013 -0.000013 7.1 - -11.2387 -41.3752 0.000161 -0.004793 -0.003162 -0.000569 0.000000 0.001259 0.000121 0.000017 0.000021 0.000000 0.000730 0.000134 -0.000055 -0.000011 0.000000 0.000161 -0.004793 0.003162 0.000569 0.000000 0.001259 0.000121 -0.000017 -0.000021 0.000000 0.000730 0.000134 0.000055 0.000011 0.000000 0.701402 0.026415 0.000174 -0.001221 0.000000 0.701402 0.026415 -0.000174 0.001221 0.000000 0.005301 -0.005519 0.002367 -0.002468 0.000000 0.005301 -0.005519 -0.002367 0.002468 0.000000 -0.000095 -0.000095 -0.000075 -0.000075 -0.004808 -0.004808 -0.000057 -0.000057 0.000083 0.000083 8.1 - -11.2387 -41.3752 0.000081 -0.004801 -0.003184 -0.000574 0.000000 0.000707 0.000209 -0.000042 -0.000048 0.000000 -0.000321 -0.000239 -0.000036 0.000047 0.000000 -0.000081 0.004801 -0.003184 -0.000574 0.000000 -0.000707 -0.000209 -0.000042 -0.000048 0.000000 0.000321 0.000239 -0.000036 0.000047 0.000000 0.701402 0.026423 0.000167 -0.001222 0.000000 -0.701402 -0.026423 0.000167 -0.001222 0.000000 0.005297 -0.005519 0.002366 -0.002468 0.000000 -0.005297 0.005519 0.002366 -0.002468 0.000000 -0.000082 0.000082 -0.000061 0.000061 -0.004808 0.004808 0.000057 -0.000057 -0.000083 0.000083 9.1 - -11.1988 -39.4713 0.000175 0.000229 0.000023 0.000125 0.000000 0.000108 -0.000130 -0.000014 0.000041 0.000000 0.000374 -0.000052 0.000178 0.000011 0.000000 0.000175 0.000229 -0.000023 -0.000125 0.000000 0.000108 -0.000130 0.000014 -0.000041 0.000000 0.000374 -0.000052 -0.000178 -0.000011 0.000000 -0.004841 -0.005584 -0.002060 0.002389 0.000000 -0.004841 -0.005584 0.002060 -0.002389 0.000000 0.701897 0.024152 -0.000858 0.001427 0.000000 0.701897 0.024152 0.000858 -0.001427 0.000000 0.000065 0.000065 -0.000006 -0.000006 0.000159 0.000159 -0.004516 -0.004516 -0.004333 -0.004333 10.1 - -11.1988 -39.4713 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0.000000 -0.024277 0.142576 -0.292778 -0.262241 0.000000 0.091043 0.091043 0.323060 0.323060 0.292396 0.292396 -0.395391 -0.395391 0.177998 0.177998 53.1 0 0.6551 -14.5710 -0.001556 0.004756 0.040806 0.141033 0.000000 -0.006420 0.033615 0.190871 0.513579 0.000000 0.012057 -0.070906 0.422232 -0.482812 0.000000 -0.001556 0.004756 -0.040806 -0.141033 0.000000 -0.006420 0.033615 -0.190871 -0.513579 0.000000 0.012057 -0.070906 -0.422232 0.482812 0.000000 0.050348 -0.349737 -0.153211 0.084822 0.000000 0.050348 -0.349737 0.153211 -0.084822 0.000000 -0.061564 0.410172 -0.117541 0.107631 0.000000 -0.061564 0.410172 0.117541 -0.107631 0.000000 0.572414 0.572414 -0.468759 -0.468759 0.139143 0.139143 -0.111561 -0.111561 -0.193470 -0.193470 54.1 0 0.6890 -15.8241 0.074428 -0.520352 -0.061578 -0.309240 0.000000 0.026050 -0.176943 0.719593 -0.219481 0.000000 -0.085602 0.600617 0.325685 0.352534 0.000000 -0.074428 0.520352 -0.061578 -0.309240 0.000000 -0.026050 0.176943 0.719593 -0.219481 0.000000 0.085602 -0.600617 0.325685 0.352534 0.000000 -0.058613 0.410962 -0.097354 0.047815 0.000000 0.058613 -0.410962 -0.097354 0.047815 0.000000 -0.002506 0.024942 0.073859 -0.206001 0.000000 0.002506 -0.024942 0.073859 -0.206001 0.000000 0.313293 -0.313293 0.070225 -0.070225 -0.194526 0.194526 -0.003159 0.003159 0.215053 -0.215053 55.1 0 0.7365 -15.4013 -0.021831 0.146291 0.240251 0.222634 0.000000 -0.025696 0.185214 -0.519714 -0.156891 0.000000 0.036900 -0.255594 -0.408668 -0.210468 0.000000 -0.021831 0.146291 -0.240251 -0.222634 0.000000 -0.025696 0.185214 0.519714 0.156891 0.000000 0.036900 -0.255594 0.408668 0.210468 0.000000 0.066336 -0.485265 -0.005718 0.571711 0.000000 0.066336 -0.485265 0.005718 -0.571711 0.000000 -0.061119 0.442352 -0.493836 0.160253 0.000000 -0.061119 0.442352 0.493836 -0.160253 0.000000 0.024426 0.024426 0.162043 0.162043 -0.224272 -0.224272 0.137992 0.137992 -0.152535 -0.152535 56.1 0 0.7512 -14.0389 -0.083281 0.590263 -0.020494 -0.266085 0.000000 0.001636 0.000207 0.017091 0.295412 0.000000 -0.047891 0.332663 -0.069558 -0.388103 0.000000 0.083281 -0.590263 -0.020494 -0.266085 0.000000 -0.001636 -0.000207 0.017091 0.295412 0.000000 0.047891 -0.332663 -0.069558 -0.388103 0.000000 -0.013432 0.109159 0.347384 0.402465 0.000000 0.013432 -0.109159 0.347384 0.402465 0.000000 0.003847 -0.016877 -0.387887 -0.429824 0.000000 -0.003847 0.016877 -0.387887 -0.429824 0.000000 -0.017014 0.017014 -0.181807 0.181807 -0.399593 0.399593 -0.389945 0.389945 0.358475 -0.358475 57.1 0 0.8197 -14.0789 0.026559 -0.184875 -0.445776 0.166451 0.000000 -0.008029 0.057442 -0.284036 0.171650 0.000000 -0.002679 0.013556 -0.357623 -0.006259 0.000000 0.026559 -0.184875 0.445776 -0.166451 0.000000 -0.008029 0.057442 0.284036 -0.171650 0.000000 -0.002679 0.013556 0.357623 0.006259 0.000000 0.017374 -0.151643 -0.607906 -0.158012 0.000000 0.017374 -0.151643 0.607906 0.158012 0.000000 -0.025580 0.188747 0.164502 0.606070 0.000000 -0.025580 0.188747 -0.164502 -0.606070 0.000000 -0.212665 -0.212665 -0.086160 -0.086160 0.297870 0.297870 -0.316489 -0.316489 0.399298 0.399298 58.1 0 0.8361 -14.9374 0.016981 -0.123149 0.224188 -0.393928 0.000000 -0.047615 0.353830 0.067812 -0.230848 0.000000 -0.008742 0.069977 -0.247381 -0.032335 0.000000 -0.016981 0.123149 0.224188 -0.393928 0.000000 0.047615 -0.353830 0.067812 -0.230848 0.000000 0.008742 -0.069977 -0.247381 -0.032335 0.000000 0.070945 -0.551266 -0.402127 0.612311 0.000000 -0.070945 0.551266 -0.402127 0.612311 0.000000 -0.081549 0.610138 -0.375040 0.570041 0.000000 0.081549 -0.610138 -0.375040 0.570041 0.000000 0.086231 -0.086231 0.008276 -0.008276 -0.126318 0.126318 0.100619 -0.100619 -0.105876 0.105876 59.1 0 0.9023 -15.7218 -0.005282 0.036740 -0.064120 0.670842 0.000000 0.008745 -0.067113 -0.483568 0.231555 0.000000 -0.006774 0.050170 -0.334833 -0.443135 0.000000 -0.005282 0.036740 0.064120 -0.670842 0.000000 0.008745 -0.067113 0.483568 -0.231555 0.000000 -0.006774 0.050170 0.334833 0.443135 0.000000 -0.035142 0.285492 0.349170 -0.466005 0.000000 -0.035142 0.285492 -0.349170 0.466005 0.000000 0.051331 -0.398402 0.245074 -0.424556 0.000000 0.051331 -0.398402 -0.245074 0.424556 0.000000 0.083415 0.083415 -0.019081 -0.019081 0.133654 0.133654 0.070787 0.070787 -0.126454 -0.126454 60.1 0 0.9158 -15.9656 0.027051 -0.207109 0.656865 0.177416 0.000000 -0.042111 0.315872 -0.210350 -0.525430 0.000000 0.044235 -0.333366 -0.389520 0.451422 0.000000 -0.027051 0.207109 0.656865 0.177416 0.000000 0.042111 -0.315872 -0.210350 -0.525430 0.000000 -0.044235 0.333366 -0.389520 0.451422 0.000000 0.011590 -0.074292 0.450862 0.048751 0.000000 -0.011590 0.074292 0.450862 0.048751 0.000000 0.010058 -0.084660 -0.067505 -0.332922 0.000000 -0.010058 0.084660 -0.067505 -0.332922 0.000000 0.302883 -0.302883 0.266699 -0.266699 -0.102922 0.102922 -0.136282 0.136282 0.235912 -0.235912 NATURAL SPIN ORBITALS ===================== Orb Occ Energy Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 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0.000819 NATURAL CHARGE ORBITALS ======================= Orb Occ Energy Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2.00000 -11.288166 0.704615 0.015244 0.001547 0.001252 0.000000 -0.021968 -0.008542 -0.006479 0.003441 0.000000 0.002721 -0.006007 0.003890 0.007835 0.000000 0.704615 0.015244 -0.001547 -0.001252 0.000000 -0.021968 -0.008542 0.006479 -0.003441 0.000000 0.002721 -0.006007 -0.003890 -0.007835 0.000000 -0.010000 -0.005467 0.004493 0.001144 0.000000 -0.010000 -0.005467 -0.004493 -0.001144 0.000000 -0.003230 0.000306 -0.000098 0.000321 0.000000 -0.003230 0.000306 0.000098 -0.000321 0.000000 0.000803 0.000803 -0.001646 -0.001646 0.000456 0.000456 -0.000077 -0.000077 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0.000956 -0.001165 -0.001159 0.000000 0.038749 -0.007005 -0.004681 0.005424 0.000000 0.038749 -0.007005 0.004681 -0.005424 0.000000 0.704066 0.014789 -0.000732 0.000593 0.000000 0.704066 0.014789 0.000732 -0.000593 0.000000 0.000694 0.000694 -0.001162 -0.001162 0.000468 0.000468 -0.008068 -0.008068 -0.007457 -0.007457 11.1 2.00000 -0.874367 -0.006728 0.013636 0.011094 -0.008375 0.000000 0.019546 -0.063606 0.044472 0.011415 0.000000 -0.098874 0.298346 -0.245657 0.200858 0.000000 -0.006728 0.013636 -0.011094 0.008375 0.000000 0.019546 -0.063606 -0.044472 -0.011415 0.000000 -0.098874 0.298346 0.245657 -0.200858 0.000000 0.001110 -0.014912 0.014203 0.010286 0.000000 0.001110 -0.014912 -0.014203 -0.010286 0.000000 -0.000905 -0.001952 -0.001777 0.004492 0.000000 -0.000905 -0.001952 0.001777 -0.004492 0.000000 0.346923 0.346923 -0.026917 -0.026917 0.006591 0.006591 0.002840 0.002840 0.009722 0.009722 12.1 2.00000 -0.869918 -0.006205 -0.010974 0.008333 -0.022562 0.000000 -0.024090 0.093483 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0.028209 0.260111 -0.260111 -0.001724 0.001724 0.002723 -0.002723 0.005512 -0.005512 14.1 2.00000 -0.906841 -0.001534 0.030037 0.016359 0.030999 0.000000 0.019955 -0.049473 0.309803 0.194655 0.000000 0.091817 -0.260474 -0.254669 -0.018400 0.000000 -0.001534 0.030037 -0.016359 -0.030999 0.000000 0.019955 -0.049473 -0.309803 -0.194655 0.000000 0.091817 -0.260474 0.254669 0.018400 0.000000 0.005375 -0.024356 0.017352 0.003836 0.000000 0.005375 -0.024356 -0.017352 -0.003836 0.000000 0.001247 0.003894 -0.003297 0.003181 0.000000 0.001247 0.003894 0.003297 -0.003181 0.000000 0.021623 0.021623 0.203320 0.203320 0.006043 0.006043 -0.000961 -0.000961 0.005999 0.005999 15.1 1.99999 -1.040133 0.002285 -0.032861 0.017373 0.009657 0.000000 -0.123228 0.396378 -0.070469 0.172263 0.000000 -0.058724 0.148383 0.151103 0.021304 0.000000 -0.002285 0.032861 0.017373 0.009657 0.000000 0.123228 -0.396378 -0.070469 0.172263 0.000000 0.058724 -0.148383 0.151103 0.021304 0.000000 0.000003 -0.006481 0.003833 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0.001897 -0.127806 -0.127806 60.1 0.00000 0.071145 0.000000 0.000000 0.000000 0.000000 -0.091576 0.000000 0.000000 0.000000 0.000000 -0.521140 0.000000 0.000000 0.000000 0.000000 0.604366 0.000000 0.000000 0.000000 0.000000 -0.091576 0.000000 0.000000 0.000000 0.000000 -0.521140 0.000000 0.000000 0.000000 0.000000 0.604366 0.000000 0.000000 0.000000 0.000000 0.039809 0.000000 0.000000 0.000000 0.000000 0.039809 0.000000 0.000000 0.000000 0.000000 -0.011694 0.000000 0.000000 0.000000 0.000000 -0.011694 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 EXPECTATION VALUE OF S**2: 1.32673771 Natural orbitals saved to record 2200.2 (Orbital set 3) Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980): Closed: 32 Active: 5 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.64 700 1000 2200 GEOM BASIS UHF PROGRAMS * TOTAL UHF INT CPU TIMES * 3.65 1.09 2.44 REAL TIME * 5.14 SEC DISK USED * 21.43 MB ********************************************************************************************************************************** PROGRAM * MATROP Overlap matrix loaded to S MATRIX S SYMMETRY BLOCK 1.1 1.00000000 0.24836240 0.00000000 0.00000000 0.00000000 0.00000063 0.03603334 0.04008405 -0.04433565 0.00000000 0.00000000 0.00157513 0.00349629 -0.00117556 0.00000000 0.00000000 0.00031305 0.00083516 0.00016493 0.00000000 0.00000000 0.00160580 0.00283837 0.00245485 0.00000000 0.00000060 0.03577997 0.01987447 0.05592865 0.00000000 0.00000035 0.03323705 -0.05398710 -0.01159046 0.00000000 0.00000000 0.00000012 0.00000049 0.00000010 0.00000000 0.00000000 0.00182513 -0.00403092 0.00120224 0.00000000 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********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.64 700 1000 2200 GEOM BASIS UHF PROGRAMS * TOTAL MATROP UHF INT CPU TIMES * 3.66 0.00 1.09 2.44 REAL TIME * 5.17 SEC DISK USED * 21.43 MB ********************************************************************************************************************************** UHF-SCF -379.58459159 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_sphf_un.com0000664000175000017500000000246312106006171022304 0ustar noelnoel00000000000000***, divinylbenzene sp scf gprint,basis,orbital basis=sto-3g set,charge=1 set,spin=1 geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 uhf orbprint,9999 {matrop load,s print,s} cclib-1.1/data/Molpro/basicMolpro2006/dvb_gopt.log0000664000175000017500000046632312106006171021627 0ustar noelnoel000000000000001PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.038806584 -0.000126356 0.000000000 2 0.017511795 0.014840102 0.000000000 3 -0.014908768 0.013609975 0.000000000 4 -0.038806584 0.000126356 0.000000000 5 -0.017511795 -0.014840102 0.000000000 6 0.014908768 -0.013609975 0.000000000 7 0.001734718 0.022361921 0.000000000 8 -0.001734718 -0.022361921 0.000000000 9 -0.010997921 -0.033793184 0.000000000 10 0.010997921 0.033793184 0.000000000 11 0.001904090 -0.004268186 0.000000000 12 -0.001904090 0.004268186 0.000000000 13 -0.002129141 0.004260559 0.000000000 14 0.002129141 -0.004260559 0.000000000 15 0.005608612 0.002312639 0.000000000 16 -0.005608612 -0.002312639 0.000000000 17 0.010637611 -0.024096927 0.000000000 18 -0.010637611 0.024096927 0.000000000 19 0.002757037 0.006165986 0.000000000 20 -0.002757037 -0.006165986 0.000000000 Using points 1 to 1 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates No hessian update for point 1 Quadratic Steepest Descent - Minimum Search Optimization point 1 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree 0.00000000 -382.02936898 0.00000000 CXX2 / ANGSTROM 0.00000000 1.43000000 1.40983414 0.10179133 5.21562527 CXX3 / ANGSTROM 0.00000000 1.40300000 1.38544056 0.07542341 4.87645450 CXX4 / ANGSTROM 0.00000000 1.40900000 1.38963300 0.08933317 4.74896789 CC8 / ANGSTROM 0.00000000 1.45000000 1.46286028 -0.05601014 4.19428234 CCC8 / DEGREE 0.00000000 120.00000000 120.51737382 -0.00008833 0.00042499 HC10 / ANGSTROM 0.00000000 1.09700000 1.09235529 0.01694560 3.40909452 HCC10 / DEGREE 0.00000000 120.00000000 119.61916307 0.00009546 0.00028839 HC12 / ANGSTROM 0.00000000 1.09872000 1.09506885 0.01285354 3.38195769 HCC12 / DEGREE 0.00000000 120.00000000 119.21612562 0.00024168 0.00028088 CC14 / ANGSTROM 0.00000000 1.34230000 1.34370779 -0.01735707 5.53303374 CCC14 / DEGREE 0.00000000 120.00000000 123.08814542 -0.00074230 0.00043113 HC16 / ANGSTROM 0.00000000 1.10000000 1.09581005 0.01482746 3.37182473 HCC16 / DEGREE 0.00000000 120.00000000 117.13094959 0.00033577 0.00029181 HC18 / ANGSTROM 0.00000000 1.09660000 1.09584629 -0.00203839 3.41517482 HCC18 / DEGREE 0.00000000 109.47100000 117.34949296 -0.00190496 0.00027809 HC20 / ANGSTROM 0.00000000 1.09590000 1.08900815 0.02495030 3.41126212 HCC20 / DEGREE 0.00000000 126.00000000 123.31230744 -0.00010325 0.00027954 Convergence: 0.00000000 (line search) 0.17799727 0.14976643 (total) Geometry written to block 2 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 2 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6578113 0.7230672 0.6259034 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.613597145 0.516790849 0.000000000 2 C 6.00 0.844377534 2.478202995 0.000000000 3 C 6.00 -1.729214919 1.976316319 0.000000000 4 C 6.00 -2.613597145 -0.516790849 0.000000000 5 C 6.00 -0.844377534 -2.478202995 0.000000000 6 C 6.00 1.729214919 -1.976316319 0.000000000 7 C 6.00 5.322183263 1.069508464 0.000000000 8 C 6.00 -5.322183263 -1.069508464 0.000000000 9 C 6.00 7.105801037 -0.737822449 0.000000000 10 C 6.00 -7.105801037 0.737822449 0.000000000 11 H 1.00 3.079393882 -3.537775195 0.000000000 12 H 1.00 -3.079393882 3.537775195 0.000000000 13 H 1.00 1.508976446 4.437958619 0.000000000 14 H 1.00 -1.508976446 -4.437958619 0.000000000 15 H 1.00 5.878968380 3.064031762 0.000000000 16 H 1.00 -5.878968380 -3.064031762 0.000000000 17 H 1.00 -9.083265728 0.122964879 0.000000000 18 H 1.00 9.083265728 -0.122964879 0.000000000 19 H 1.00 -6.675613910 2.750284270 0.000000000 20 H 1.00 6.675613910 -2.750284270 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.641453319 1- 6 2.645319503 1- 7 2.764405093 2- 3 2.622073292 2-13 2.069380057 (1.397797001) (1.399842897) (1.462860282) (1.387541531) (1.095068846) 3- 4 2.645319503 3-12 2.064252178 4- 5 2.641453319 4- 8 2.764405093 5- 6 2.622073292 (1.399842897) (1.092355289) (1.397797001) (1.462860282) (1.387541531) 5-14 2.069380057 6-11 2.064252178 7- 9 2.539239530 7-15 2.070780736 8-10 2.539239530 (1.095068846) (1.092355289) (1.343707789) (1.095810053) (1.343707789) 8-16 2.070780736 9-18 2.070849206 9-20 2.057927001 10-17 2.070849206 10-19 2.057927001 (1.095810053) (1.095846286) (1.089008149) (1.095846286) (1.089008149) Bond angles 1- 2- 3 121.01589200 1- 2-13 119.21612562 1- 6- 5 120.56615435 1- 6-11 119.61916307 1- 7- 9 123.08814542 1- 7-15 117.13094959 2- 1- 6 118.41795366 2- 1- 7 120.51737382 2- 3- 4 120.56615435 2- 3-12 119.81468258 3- 2-13 119.76798238 3- 4- 5 118.41795366 3- 4- 8 121.06467253 4- 3-12 119.61916307 4- 5- 6 121.01589200 4- 5-14 119.21612562 4- 8-10 123.08814542 4- 8-16 117.13094959 5- 4- 8 120.51737382 5- 6-11 119.81468258 6- 1- 7 121.06467253 6- 5-14 119.76798238 7- 9-18 117.34949296 7- 9-20 123.31230744 8-10-17 117.34949296 8-10-19 123.31230744 9- 7-15 119.78090499 10- 8-16 119.78090499 17-10-19 119.33819960 18- 9-20 119.33819960 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.78439395 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.170E+00 0.187E+00 0.191E+00 0.206E+00 0.214E+00 0.239E+00 0.253E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1712417. AND WROTE 792884. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.66 SEC SORT2 READ 792884. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.39 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 92560 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04083957 1253.752368 0.000000 0.000000 0.000000 0 2 0.000D+00 0.122D-02 -382.04199068 1253.812549 0.000000 0.000000 0.000000 1 3 0.188D-02 0.222D-03 -382.04196197 1253.833173 0.000000 0.000000 0.000000 2 4 0.618D-03 0.330D-03 -382.04202098 1253.776078 0.000000 0.000000 0.000000 3 5 0.400D-03 0.504D-04 -382.04202263 1253.800768 0.000000 0.000000 0.000000 4 6 0.754D-04 0.989D-05 -382.04202269 1253.799660 0.000000 0.000000 0.000000 5 7 0.146D-04 0.321D-05 -382.04202270 1253.798732 0.000000 0.000000 0.000000 6 8 0.397D-05 0.520D-06 -382.04202270 1253.798594 0.000000 0.000000 0.000000 7 9 0.705D-06 0.668D-07 -382.04202270 1253.798655 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.042022695683 Nuclear energy 453.78439395 One-electron energy -1416.12189745 Two-electron energy 626.89932754 SCF exchange energy -55.40015529 Factor=0.2000 Density functional -46.60384674 B88=-55.39897671 DIRAC=-49.88867223 LYP= -2.31346690 VWN5= -4.48200811 Virial quotient -1.01556533 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.34 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS INT CPU TIMES * 54.55 19.82 18.27 2.44 REAL TIME * 81.73 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.004390955 0.003722846 0.000000000 2 0.005178902 -0.004170123 0.000000000 3 -0.001887906 -0.001087190 0.000000000 4 -0.004390955 -0.003722846 0.000000000 5 -0.005178902 0.004170123 0.000000000 6 0.001887906 0.001087190 0.000000000 7 -0.004510905 0.011623143 0.000000000 8 0.004510905 -0.011623143 0.000000000 9 0.002278108 -0.020190645 0.000000000 10 -0.002278108 0.020190645 0.000000000 11 -0.000496646 -0.000058183 0.000000000 12 0.000496646 0.000058183 0.000000000 13 -0.001126834 -0.000182988 0.000000000 14 0.001126834 0.000182988 0.000000000 15 0.001734238 -0.001837834 0.000000000 16 -0.001734238 0.001837834 0.000000000 17 0.002515747 -0.008195146 0.000000000 18 -0.002515747 0.008195146 0.000000000 19 -0.000097018 -0.002441089 0.000000000 20 0.000097018 0.002441089 0.000000000 Using points 1 to 2 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates BFGS update of hessian using 1 points Quadratic Steepest Descent - Minimum Search Optimization point 2 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.02936898 -382.04202270 0.00000000 CXX2 / ANGSTROM 1.43000000 1.40983414 1.40560446 0.00872896 5.62100261 CXX3 / ANGSTROM 1.40300000 1.38544056 1.38718698 -0.00993951 5.44887063 CXX4 / ANGSTROM 1.40900000 1.38963300 1.38877405 -0.00052867 5.24741834 CC8 / ANGSTROM 1.45000000 1.46286028 1.46677757 -0.01062863 4.04826784 CCC8 / DEGREE 120.00000000 120.51737382 120.13810936 0.00009224 0.00043514 HC10 / ANGSTROM 1.09700000 1.09235529 1.09245613 -0.00106139 3.46734194 HCC10 / DEGREE 120.00000000 119.61916307 119.47585802 0.00002981 0.00030923 HC12 / ANGSTROM 1.09872000 1.09506885 1.09559341 -0.00202271 3.42931563 HCC12 / DEGREE 120.00000000 119.21612562 119.01560875 0.00007284 0.00029926 CC14 / ANGSTROM 1.34230000 1.34370779 1.33740300 0.02532867 5.57099709 CCC14 / DEGREE 120.00000000 123.08814542 123.71416290 -0.00001389 0.00042440 HC16 / ANGSTROM 1.10000000 1.09581005 1.09750065 -0.00492787 3.42871250 HCC16 / DEGREE 120.00000000 117.13094959 116.05450194 0.00015646 0.00028921 HC18 / ANGSTROM 1.09660000 1.09584629 1.09534583 0.00011689 3.40810664 HCC18 / DEGREE 109.47100000 117.34949296 121.00556782 -0.00061968 0.00021708 HC20 / ANGSTROM 1.09590000 1.08900815 1.09222633 -0.00909880 3.52047283 HCC20 / DEGREE 126.00000000 123.31230744 122.10727928 -0.00002984 0.00028509 Convergence: 0.00000000 (line search) 0.07329432 0.04104379 (total) Geometry written to block 3 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 3 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6703661 0.7219511 0.6252926 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.607526746 0.506202904 0.000000000 2 C 6.00 0.854039834 2.478380747 0.000000000 3 C 6.00 -1.721287830 1.981074505 0.000000000 4 C 6.00 -2.607526746 -0.506202904 0.000000000 5 C 6.00 -0.854039834 -2.478380747 0.000000000 6 C 6.00 1.721287830 -1.981074505 0.000000000 7 C 6.00 5.323664799 1.058934264 0.000000000 8 C 6.00 -5.323664799 -1.058934264 0.000000000 9 C 6.00 7.117500781 -0.721381762 0.000000000 10 C 6.00 -7.117500781 0.721381762 0.000000000 11 H 1.00 3.073308853 -3.541190847 0.000000000 12 H 1.00 -3.073308853 3.541190847 0.000000000 13 H 1.00 1.539817948 4.431876555 0.000000000 14 H 1.00 -1.539817948 -4.431876555 0.000000000 15 H 1.00 5.844766557 3.066377257 0.000000000 16 H 1.00 -5.844766557 -3.066377257 0.000000000 17 H 1.00 -9.124060114 0.213228161 0.000000000 18 H 1.00 9.124060114 -0.213228161 0.000000000 19 H 1.00 -6.664580203 2.735083314 0.000000000 20 H 1.00 6.664580203 -2.735083314 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.638977415 1- 6 2.640448508 1- 7 2.771807691 2- 3 2.622904130 2-13 2.070371342 (1.396486809) (1.397265278) (1.466777569) (1.387981192) (1.095593411) 3- 4 2.640448508 3-12 2.064442745 4- 5 2.638977415 4- 8 2.771807691 5- 6 2.622904130 (1.397265278) (1.092456132) (1.396486809) (1.466777569) (1.387981192) 5-14 2.070371342 6-11 2.064442745 7- 9 2.527325203 7-15 2.073975510 8-10 2.527325203 (1.095593411) (1.092456132) (1.337402998) (1.097500655) (1.337402998) 8-16 2.073975510 9-18 2.069903485 9-20 2.064008477 10-17 2.069903485 10-19 2.064008477 (1.097500655) (1.095345832) (1.092226328) (1.095345832) (1.092226328) Bond angles 1- 2- 3 120.71115625 1- 2-13 119.01560875 1- 6- 5 120.54095469 1- 6-11 119.47585802 1- 7- 9 123.71416290 1- 7-15 116.05450194 2- 1- 6 118.74788906 2- 1- 7 120.13810936 2- 3- 4 120.54095469 2- 3-12 119.98318730 3- 2-13 120.27323500 3- 4- 5 118.74788906 3- 4- 8 121.11400158 4- 3-12 119.47585802 4- 5- 6 120.71115625 4- 5-14 119.01560875 4- 8-10 123.71416290 4- 8-16 116.05450194 5- 4- 8 120.13810936 5- 6-11 119.98318730 6- 1- 7 121.11400158 6- 5-14 120.27323500 7- 9-18 121.00556782 7- 9-20 122.10727928 8-10-17 121.00556782 8-10-19 122.10727928 9- 7-15 120.23133515 10- 8-16 120.23133515 17-10-19 116.88715290 18- 9-20 116.88715290 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.83389468 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.170E+00 0.186E+00 0.189E+00 0.206E+00 0.214E+00 0.239E+00 0.252E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1711909. AND WROTE 792392. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.51 SEC SORT2 READ 792392. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.52 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90984 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04334300 1253.829600 0.000000 0.000000 0.000000 0 2 0.000D+00 0.525D-03 -382.04362762 1253.808662 0.000000 0.000000 0.000000 1 3 0.878D-03 0.551D-04 -382.04362793 1253.835926 0.000000 0.000000 0.000000 2 4 0.148D-03 0.682D-04 -382.04363060 1253.818313 0.000000 0.000000 0.000000 3 5 0.859D-04 0.979D-05 -382.04363065 1253.819355 0.000000 0.000000 0.000000 4 6 0.152D-04 0.433D-05 -382.04363066 1253.819075 0.000000 0.000000 0.000000 5 7 0.533D-05 0.613D-06 -382.04363066 1253.819358 0.000000 0.000000 0.000000 6 8 0.861D-06 0.842D-07 -382.04363066 1253.819219 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.043630658948 Nuclear energy 453.83389468 One-electron energy -1416.18188818 Two-electron energy 626.90960940 SCF exchange energy -55.40348925 Factor=0.2000 Density functional -46.60524656 B88=-55.40059286 DIRAC=-49.89040208 LYP= -2.31356643 VWN5= -4.48209857 Virial quotient -1.01556226 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS INT CPU TIMES * 87.97 17.91 19.82 18.27 2.44 REAL TIME * 127.19 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000952641 0.003454843 0.000000000 2 0.005496920 -0.004405306 0.000000000 3 -0.002851832 -0.003886610 0.000000000 4 0.000952641 -0.003454843 0.000000000 5 -0.005496920 0.004405306 0.000000000 6 0.002851832 0.003886610 0.000000000 7 -0.001046492 0.000801801 0.000000000 8 0.001046492 -0.000801801 0.000000000 9 0.000214483 -0.003570718 0.000000000 10 -0.000214483 0.003570718 0.000000000 11 -0.000011525 0.000227428 0.000000000 12 0.000011525 -0.000227428 0.000000000 13 -0.000030053 0.000000838 0.000000000 14 0.000030053 -0.000000838 0.000000000 15 0.000692381 -0.000756810 0.000000000 16 -0.000692381 0.000756810 0.000000000 17 0.000636876 -0.001481106 0.000000000 18 -0.000636876 0.001481106 0.000000000 19 -0.000364399 -0.000948092 0.000000000 20 0.000364399 0.000948092 0.000000000 Using points 1 to 3 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates BFGS update of hessian using 2 points Quadratic Steepest Descent - Minimum Search Optimization point 3 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04202270 -382.04363066 0.00000000 CXX2 / ANGSTROM 1.40983414 1.40560446 1.40577115 -0.00745036 5.71052201 CXX3 / ANGSTROM 1.38544056 1.38718698 1.38891638 -0.00522844 5.42932820 CXX4 / ANGSTROM 1.38963300 1.38877405 1.38989800 -0.00433554 5.26945920 CC8 / ANGSTROM 1.46286028 1.46677757 1.46790131 -0.00235267 3.98999509 CCC8 / DEGREE 120.51737382 120.13810936 119.76498171 0.00010772 0.00042688 HC10 / ANGSTROM 1.09235529 1.09245613 1.09259053 -0.00067810 3.46574003 HCC10 / DEGREE 119.61916307 119.47585802 119.49254973 -0.00001011 0.00031026 HC12 / ANGSTROM 1.09506885 1.09559341 1.09555733 -0.00003463 3.42362596 HCC12 / DEGREE 119.21612562 119.01560875 119.01942570 0.00000207 0.00029882 CC14 / ANGSTROM 1.34370779 1.33740300 1.33637950 0.00288355 5.63856583 CCC14 / DEGREE 123.08814542 123.71416290 123.70817117 0.00005058 0.00042604 HC16 / ANGSTROM 1.09581005 1.09750065 1.09828013 -0.00211107 3.40653718 HCC16 / DEGREE 117.13094959 116.05450194 115.74818152 0.00006228 0.00028391 HC18 / ANGSTROM 1.09584629 1.09534583 1.09558755 -0.00095915 3.40958639 HCC18 / DEGREE 117.34949296 121.00556782 121.94795621 -0.00011504 0.00019181 HC20 / ANGSTROM 1.08900815 1.09222633 1.09373271 -0.00379815 3.47244266 HCC20 / DEGREE 123.31230744 122.10727928 121.72706619 0.00001062 0.00028630 Convergence: 0.00000000 (line search) 0.02048783 0.01189120 (total) Geometry written to block 4 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 4 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6648305 0.7211557 0.6245967 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.609477387 0.497733202 0.000000000 2 C 6.00 0.863213829 2.478661275 0.000000000 3 C 6.00 -1.716188781 1.988299985 0.000000000 4 C 6.00 -2.609477387 -0.497733202 0.000000000 5 C 6.00 -0.863213829 -2.478661275 0.000000000 6 C 6.00 1.716188781 -1.988299985 0.000000000 7 C 6.00 5.326435706 1.057047117 0.000000000 8 C 6.00 -5.326435706 -1.057047117 0.000000000 9 C 6.00 7.122740442 -0.718027339 0.000000000 10 C 6.00 -7.122740442 0.718027339 0.000000000 11 H 1.00 3.063746580 -3.552608301 0.000000000 12 H 1.00 -3.063746580 3.552608301 0.000000000 13 H 1.00 1.557127337 4.429209717 0.000000000 14 H 1.00 -1.557127337 -4.429209717 0.000000000 15 H 1.00 5.832599725 3.069827398 0.000000000 16 H 1.00 -5.832599725 -3.069827398 0.000000000 17 H 1.00 -9.136798603 0.238484471 0.000000000 18 H 1.00 9.136798603 -0.238484471 0.000000000 19 H 1.00 -6.660177711 2.732456754 0.000000000 20 H 1.00 6.660177711 -2.732456754 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.640740889 1- 6 2.641652048 1- 7 2.773931247 2- 3 2.625599363 2-13 2.070303162 (1.397419999) (1.397902164) (1.467901306) (1.389407448) (1.095557332) 3- 4 2.641652048 3-12 2.064696716 4- 5 2.640740889 4- 8 2.773931247 5- 6 2.625599363 (1.397902164) (1.092590528) (1.397419999) (1.467901306) (1.389407448) 5-14 2.070303162 6-11 2.064696716 7- 9 2.525391065 7-15 2.075448499 8-10 2.525391065 (1.095557332) (1.092590528) (1.336379496) (1.098280127) (1.336379496) 8-16 2.075448499 9-18 2.070360268 9-20 2.066855135 10-17 2.070360268 10-19 2.066855135 (1.098280127) (1.095587551) (1.093732715) (1.095587551) (1.093732715) Bond angles 1- 2- 3 120.63354653 1- 2-13 119.01942570 1- 6- 5 120.52838220 1- 6-11 119.49254973 1- 7- 9 123.70817117 1- 7-15 115.74818152 2- 1- 6 118.83807127 2- 1- 7 119.76498171 2- 3- 4 120.52838220 2- 3-12 119.97906806 3- 2-13 120.34702777 3- 4- 5 118.83807127 3- 4- 8 121.39694702 4- 3-12 119.49254973 4- 5- 6 120.63354653 4- 5-14 119.01942570 4- 8-10 123.70817117 4- 8-16 115.74818152 5- 4- 8 119.76498171 5- 6-11 119.97906806 6- 1- 7 121.39694702 6- 5-14 120.34702777 7- 9-18 121.94795621 7- 9-20 121.72706619 8-10-17 121.94795621 8-10-19 121.72706619 9- 7-15 120.54364732 10- 8-16 120.54364732 17-10-19 116.32497760 18- 9-20 116.32497760 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.60566822 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.170E+00 0.186E+00 0.189E+00 0.206E+00 0.214E+00 0.240E+00 0.253E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1711579. AND WROTE 792000. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.24 SEC SORT2 READ 792000. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.16 SEC, REAL TIME: 0.23 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 91056 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04407157 1253.377382 0.000000 0.000000 0.000000 0 2 0.000D+00 0.203D-03 -382.04411212 1253.365507 0.000000 0.000000 0.000000 1 3 0.326D-03 0.205D-04 -382.04411237 1253.373730 0.000000 0.000000 0.000000 2 4 0.432D-04 0.156D-04 -382.04411250 1253.371025 0.000000 0.000000 0.000000 3 5 0.196D-04 0.270D-05 -382.04411251 1253.370102 0.000000 0.000000 0.000000 4 6 0.358D-05 0.593D-06 -382.04411251 1253.370299 0.000000 0.000000 0.000000 5 7 0.928D-06 0.211D-06 -382.04411251 1253.370469 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.044112505383 Nuclear energy 453.60566822 One-electron energy -1415.73302176 Two-electron energy 626.68523470 SCF exchange energy -55.39905634 Factor=0.2000 Density functional -46.60199366 B88=-55.39690897 DIRAC=-49.88636479 LYP= -2.31328020 VWN5= -4.48185818 Virial quotient -1.01560262 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS KS INT CPU TIMES * 119.38 16.27 17.91 19.82 18.27 2.44 REAL TIME * 170.24 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000978392 0.002612571 0.000000000 2 0.006957225 -0.002749557 0.000000000 3 -0.003932108 -0.003655456 0.000000000 4 0.000978392 -0.002612571 0.000000000 5 -0.006957225 0.002749557 0.000000000 6 0.003932108 0.003655456 0.000000000 7 -0.000247552 -0.000730946 0.000000000 8 0.000247552 0.000730946 0.000000000 9 -0.000291788 0.000135205 0.000000000 10 0.000291788 -0.000135205 0.000000000 11 0.000005073 0.000286782 0.000000000 12 -0.000005073 -0.000286782 0.000000000 13 -0.000001446 0.000186232 0.000000000 14 0.000001446 -0.000186232 0.000000000 15 0.000309285 -0.000053799 0.000000000 16 -0.000309285 0.000053799 0.000000000 17 -0.000104483 0.000096342 0.000000000 18 0.000104483 -0.000096342 0.000000000 19 -0.000325633 -0.000123338 0.000000000 20 0.000325633 0.000123338 0.000000000 Using points 1 to 4 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates BFGS update of hessian using 3 points Quadratic Steepest Descent - Minimum Search Optimization point 4 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04363066 -382.04411251 0.00000000 CXX2 / ANGSTROM 1.40560446 1.40577115 1.40610350 -0.00372708 5.48894660 CXX3 / ANGSTROM 1.38718698 1.38891638 1.38888663 0.00127925 5.51319951 CXX4 / ANGSTROM 1.38877405 1.38989800 1.39050105 -0.00106468 5.21305580 CC8 / ANGSTROM 1.46677757 1.46790131 1.46795840 0.00026618 3.99028161 CCC8 / DEGREE 120.13810936 119.76498171 119.59010651 0.00005450 0.00038407 HC10 / ANGSTROM 1.09245613 1.09259053 1.09284407 -0.00080868 3.46180184 HCC10 / DEGREE 119.47585802 119.49254973 119.55116223 -0.00001377 0.00030874 HC12 / ANGSTROM 1.09559341 1.09555733 1.09532868 0.00066131 3.42646574 HCC12 / DEGREE 119.01560875 119.01942570 118.98175300 0.00000461 0.00029787 CC14 / ANGSTROM 1.33740300 1.33637950 1.33633003 -0.00005902 5.65830138 CCC14 / DEGREE 123.71416290 123.70817117 123.62932744 0.00003113 0.00041516 HC16 / ANGSTROM 1.09750065 1.09828013 1.09828979 0.00008789 3.40412884 HCC16 / DEGREE 116.05450194 115.74818152 115.67969247 0.00002268 0.00027305 HC18 / ANGSTROM 1.09534583 1.09558755 1.09550187 0.00029981 3.41064007 HCC18 / DEGREE 121.00556782 121.94795621 122.04295760 0.00000852 0.00021396 HC20 / ANGSTROM 1.09222633 1.09373271 1.09411202 -0.00072976 3.44045404 HCC20 / DEGREE 122.10727928 121.72706619 121.60656654 0.00002091 0.00028567 Convergence: 0.00000000 (line search) 0.00489515 0.00470686 (total) Geometry written to block 5 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 5 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6633484 0.7210179 0.6244667 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.610943005 0.493380660 0.000000000 2 C 6.00 0.867438406 2.477126428 0.000000000 3 C 6.00 -1.713524673 1.992099806 0.000000000 4 C 6.00 -2.610943005 -0.493380660 0.000000000 5 C 6.00 -0.867438406 -2.477126428 0.000000000 6 C 6.00 1.713524673 -1.992099806 0.000000000 7 C 6.00 5.327129448 1.056962418 0.000000000 8 C 6.00 -5.327129448 -1.056962418 0.000000000 9 C 6.00 7.123699443 -0.717710556 0.000000000 10 C 6.00 -7.123699443 0.717710556 0.000000000 11 H 1.00 3.057378246 -3.560222509 0.000000000 12 H 1.00 -3.057378246 3.560222509 0.000000000 13 H 1.00 1.565391780 4.425774001 0.000000000 14 H 1.00 -1.565391780 -4.425774001 0.000000000 15 H 1.00 5.827743984 3.071148951 0.000000000 16 H 1.00 -5.827743984 -3.071148951 0.000000000 17 H 1.00 -9.138303349 0.241168499 0.000000000 18 H 1.00 9.138303349 -0.241168499 0.000000000 19 H 1.00 -6.657115761 2.731948209 0.000000000 20 H 1.00 6.657115761 -2.731948209 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.641033047 1- 6 2.642531515 1- 7 2.774039148 2- 3 2.626141893 2-13 2.069871077 (1.397574603) (1.398367558) (1.467958405) (1.389694542) (1.095328682) 3- 4 2.642531515 3-12 2.065175837 4- 5 2.641033047 4- 8 2.774039148 5- 6 2.626141893 (1.398367558) (1.092844068) (1.397574603) (1.467958405) (1.389694542) 5-14 2.069871077 6-11 2.065175837 7- 9 2.525297588 7-15 2.075466768 8-10 2.525297588 (1.095328682) (1.092844068) (1.336330031) (1.098289795) (1.336330031) 8-16 2.075466768 9-18 2.070198355 9-20 2.067571922 10-17 2.070198355 10-19 2.067571922 (1.098289795) (1.095501870) (1.094112022) (1.095501870) (1.094112022) Bond angles 1- 2- 3 120.66892423 1- 2-13 118.98175300 1- 6- 5 120.49600164 1- 6-11 119.55116223 1- 7- 9 123.62932744 1- 7-15 115.67969247 2- 1- 6 118.83507413 2- 1- 7 119.59010651 2- 3- 4 120.49600164 2- 3-12 119.95283613 3- 2-13 120.34932277 3- 4- 5 118.83507413 3- 4- 8 121.57481937 4- 3-12 119.55116223 4- 5- 6 120.66892423 4- 5-14 118.98175300 4- 8-10 123.62932744 4- 8-16 115.67969247 5- 4- 8 119.59010651 5- 6-11 119.95283613 6- 1- 7 121.57481937 6- 5-14 120.34932277 7- 9-18 122.04295760 7- 9-20 121.60656654 8-10-17 122.04295760 8-10-19 121.60656654 9- 7-15 120.69098009 10- 8-16 120.69098009 17-10-19 116.35047586 18- 9-20 116.35047586 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.55687638 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.170E+00 0.186E+00 0.189E+00 0.206E+00 0.214E+00 0.240E+00 0.253E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1711366. AND WROTE 791974. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.18 SEC SORT2 READ 791974. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.39 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90992 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 3.16E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04419409 1253.278542 0.000000 0.000000 0.000000 0 2 0.000D+00 0.822D-04 -382.04420041 1253.278125 0.000000 0.000000 0.000000 1 3 0.127D-03 0.752D-05 -382.04420043 1253.277457 0.000000 0.000000 0.000000 2 4 0.176D-04 0.763D-05 -382.04420046 1253.278751 0.000000 0.000000 0.000000 3 5 0.980D-05 0.116D-05 -382.04420046 1253.278155 0.000000 0.000000 0.000000 4 6 0.180D-05 0.536D-06 -382.04420046 1253.278246 0.000000 0.000000 0.000000 5 7 0.601D-06 0.634D-07 -382.04420046 1253.278286 0.000000 0.000000 0.000000 6 8 0.933D-07 0.958D-08 -382.04420046 1253.278277 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.044200463437 Nuclear energy 453.55687638 One-electron energy -1415.63896582 Two-electron energy 626.63913825 SCF exchange energy -55.39800349 Factor=0.2000 Density functional -46.60124928 B88=-55.39606279 DIRAC=-49.88545132 LYP= -2.31321662 VWN5= -4.48180266 Virial quotient -1.01561097 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS KS KS INT CPU TIMES * 152.68 17.89 16.27 17.91 19.82 18.27 2.44 REAL TIME * 214.43 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000525159 0.002531484 0.000000000 2 0.007435837 -0.002425924 0.000000000 3 -0.003921600 -0.003332123 0.000000000 4 0.000525159 -0.002531484 0.000000000 5 -0.007435837 0.002425924 0.000000000 6 0.003921600 0.003332123 0.000000000 7 -0.000179933 -0.000364403 0.000000000 8 0.000179933 0.000364403 0.000000000 9 -0.000177987 0.000474282 0.000000000 10 0.000177987 -0.000474282 0.000000000 11 -0.000006734 0.000176790 0.000000000 12 0.000006734 -0.000176790 0.000000000 13 -0.000013150 -0.000026657 0.000000000 14 0.000013150 0.000026657 0.000000000 15 0.000047779 0.000006206 0.000000000 16 -0.000047779 -0.000006206 0.000000000 17 -0.000056453 0.000173197 0.000000000 18 0.000056453 -0.000173197 0.000000000 19 -0.000097659 0.000116904 0.000000000 20 0.000097659 -0.000116904 0.000000000 Using points 1 to 5 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates BFGS update of hessian using 4 points Quadratic Steepest Descent - Minimum Search Optimization point 5 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04411251 -382.04420046 0.00000000 CXX2 / ANGSTROM 1.40577115 1.40610350 1.40640546 -0.00153292 5.05826014 CXX3 / ANGSTROM 1.38891638 1.38888663 1.38869159 0.00090590 5.42915131 CXX4 / ANGSTROM 1.38989800 1.39050105 1.39071564 -0.00012270 5.20333398 CC8 / ANGSTROM 1.46790131 1.46795840 1.46817031 -0.00071103 4.04850467 CCC8 / DEGREE 119.76498171 119.59010651 119.55412345 0.00001096 0.00034968 HC10 / ANGSTROM 1.09259053 1.09284407 1.09304914 -0.00052391 3.42948388 HCC10 / DEGREE 119.49254973 119.55116223 119.58932931 -0.00000792 0.00030032 HC12 / ANGSTROM 1.09555733 1.09532868 1.09535567 -0.00011160 3.44456267 HCC12 / DEGREE 119.01942570 118.98175300 118.96467933 0.00000025 0.00029803 CC14 / ANGSTROM 1.33637950 1.33633003 1.33646747 -0.00055339 5.67441136 CCC14 / DEGREE 123.70817117 123.62932744 123.59769235 0.00000572 0.00040571 HC16 / ANGSTROM 1.09828013 1.09828979 1.09826654 0.00006632 3.40352285 HCC16 / DEGREE 115.74818152 115.67969247 115.67543690 0.00000325 0.00027027 HC18 / ANGSTROM 1.09558755 1.09550187 1.09548474 0.00005695 3.41049933 HCC18 / DEGREE 121.94795621 122.04295760 121.99399661 0.00001312 0.00021143 HC20 / ANGSTROM 1.09373271 1.09411202 1.09403316 0.00034714 3.48416688 HCC20 / DEGREE 121.72706619 121.60656654 121.57918338 0.00000877 0.00027184 Convergence: 0.00000000 (line search) 0.00179657 0.00167206 (total) Geometry written to block 6 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 6 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6629740 0.7208319 0.6243205 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.611743504 0.492215903 0.000000000 2 C 6.00 0.868521587 2.476356267 0.000000000 3 C 6.00 -1.712819492 1.993240869 0.000000000 4 C 6.00 -2.611743504 -0.492215903 0.000000000 5 C 6.00 -0.868521587 -2.476356267 0.000000000 6 C 6.00 1.712819492 -1.993240869 0.000000000 7 C 6.00 5.328068678 1.057098701 0.000000000 8 C 6.00 -5.328068678 -1.057098701 0.000000000 9 C 6.00 7.124640379 -0.717942091 0.000000000 10 C 6.00 -7.124640379 0.717942091 0.000000000 11 H 1.00 3.055034307 -3.563276354 0.000000000 12 H 1.00 -3.055034307 3.563276354 0.000000000 13 H 1.00 1.567421635 4.424718687 0.000000000 14 H 1.00 -1.567421635 -4.424718687 0.000000000 15 H 1.00 5.827618600 3.071504271 0.000000000 16 H 1.00 -5.827618600 -3.071504271 0.000000000 17 H 1.00 -9.138854147 0.239893885 0.000000000 18 H 1.00 9.138854147 -0.239893885 0.000000000 19 H 1.00 -6.656920093 2.731763120 0.000000000 20 H 1.00 6.656920093 -2.731763120 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.641142865 1- 6 2.643020950 1- 7 2.774439588 2- 3 2.626161125 2-13 2.069922075 (1.397632716) (1.398626556) (1.468170309) (1.389704720) (1.095355669) 3- 4 2.643020950 3-12 2.065563369 4- 5 2.641142865 4- 8 2.774439588 5- 6 2.626161125 (1.398626556) (1.093049141) (1.397632716) (1.468170309) (1.389704720) 5-14 2.069922075 6-11 2.065563369 7- 9 2.525557303 7-15 2.075422831 8-10 2.525557303 (1.095355669) (1.093049141) (1.336467466) (1.098266544) (1.336467466) 8-16 2.075422831 9-18 2.070165981 9-20 2.067422889 10-17 2.070165981 10-19 2.067422889 (1.098266544) (1.095484739) (1.094033157) (1.095484739) (1.094033157) Bond angles 1- 2- 3 120.70117052 1- 2-13 118.96467933 1- 6- 5 120.48437299 1- 6-11 119.58932931 1- 7- 9 123.59769235 1- 7-15 115.67543690 2- 1- 6 118.81445649 2- 1- 7 119.55412345 2- 3- 4 120.48437299 2- 3-12 119.92629770 3- 2-13 120.33415015 3- 4- 5 118.81445649 3- 4- 8 121.63142006 4- 3-12 119.58932931 4- 5- 6 120.70117052 4- 5-14 118.96467933 4- 8-10 123.59769235 4- 8-16 115.67543690 5- 4- 8 119.55412345 5- 6-11 119.92629770 6- 1- 7 121.63142006 6- 5-14 120.33415015 7- 9-18 121.99399661 7- 9-20 121.57918338 8-10-17 121.99399661 8-10-19 121.57918338 9- 7-15 120.72687074 10- 8-16 120.72687074 17-10-19 116.42682001 18- 9-20 116.42682001 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.51434597 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.171E+00 0.186E+00 0.189E+00 0.206E+00 0.214E+00 0.240E+00 0.253E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1711342. AND WROTE 791868. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 139.96 SEC SORT2 READ 791868. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.16 SEC, REAL TIME: 0.38 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 3.16E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04427123 1253.197280 0.000000 0.000000 0.000000 0 2 0.000D+00 0.259D-04 -382.04427184 1253.196750 0.000000 0.000000 0.000000 1 3 0.402D-04 0.263D-05 -382.04427184 1253.197731 0.000000 0.000000 0.000000 2 4 0.589D-05 0.263D-05 -382.04427184 1253.197107 0.000000 0.000000 0.000000 3 5 0.310D-05 0.436D-06 -382.04427184 1253.197206 0.000000 0.000000 0.000000 4 6 0.784D-06 0.273D-06 -382.04427184 1253.197157 0.000000 0.000000 0.000000 5 7 0.333D-06 0.212D-07 -382.04427184 1253.197169 0.000000 0.000000 0.000000 6 8 0.325D-07 0.556D-08 -382.04427184 1253.197166 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.044271842058 Nuclear energy 453.51434597 One-electron energy -1415.55644920 Two-electron energy 626.59858318 SCF exchange energy -55.39730702 Factor=0.2000 Density functional -46.60075179 B88=-55.39550504 DIRAC=-49.88482994 LYP= -2.31316850 VWN5= -4.48176462 Virial quotient -1.01561673 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS INT CPU TIMES * 184.42 16.46 17.89 16.27 17.91 19.82 18.27 2.44 REAL TIME * 397.06 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000476670 0.002581357 0.000000000 2 0.007403353 -0.002445528 0.000000000 3 -0.003703948 -0.003164829 0.000000000 4 0.000476670 -0.002581357 0.000000000 5 -0.007403353 0.002445528 0.000000000 6 0.003703948 0.003164829 0.000000000 7 0.000036153 0.000021484 0.000000000 8 -0.000036153 -0.000021484 0.000000000 9 -0.000021747 0.000116938 0.000000000 10 0.000021747 -0.000116938 0.000000000 11 0.000037836 0.000007456 0.000000000 12 -0.000037836 -0.000007456 0.000000000 13 -0.000020313 -0.000003277 0.000000000 14 0.000020313 0.000003277 0.000000000 15 0.000018764 0.000006005 0.000000000 16 -0.000018764 -0.000006005 0.000000000 17 -0.000013809 0.000038629 0.000000000 18 0.000013809 -0.000038629 0.000000000 19 -0.000014076 0.000063758 0.000000000 20 0.000014076 -0.000063758 0.000000000 Using points 1 to 6 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates BFGS update of hessian using 5 points Quadratic Steepest Descent - Minimum Search Optimization point 6 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04420046 -382.04427184 0.00000000 CXX2 / ANGSTROM 1.40610350 1.40640546 1.40637330 0.00032169 5.51191893 CXX3 / ANGSTROM 1.38888663 1.38869159 1.38857106 0.00038554 5.23659950 CXX4 / ANGSTROM 1.39050105 1.39071564 1.39070607 0.00020993 5.23643260 CC8 / ANGSTROM 1.46795840 1.46817031 1.46810617 0.00025827 4.21940994 CCC8 / DEGREE 119.59010651 119.55412345 119.56008261 -0.00000194 0.00036934 HC10 / ANGSTROM 1.09284407 1.09304914 1.09303727 0.00007150 3.46282002 HCC10 / DEGREE 119.55116223 119.58932931 119.60179349 -0.00000242 0.00028907 HC12 / ANGSTROM 1.09532868 1.09535567 1.09537206 -0.00003758 3.44192989 HCC12 / DEGREE 118.98175300 118.96467933 118.95703725 0.00000130 0.00029839 CC14 / ANGSTROM 1.33633003 1.33646747 1.33648432 -0.00002215 5.66964942 CCC14 / DEGREE 123.62932744 123.59769235 123.59709584 0.00000038 0.00040459 HC16 / ANGSTROM 1.09828979 1.09826654 1.09825360 0.00003910 3.40239259 HCC16 / DEGREE 115.67969247 115.67543690 115.67177489 0.00000121 0.00026794 HC18 / ANGSTROM 1.09550187 1.09548474 1.09547988 0.00001707 3.41016053 HCC18 / DEGREE 122.04295760 121.99399661 121.97580051 0.00000295 0.00018904 HC20 / ANGSTROM 1.09411202 1.09403316 1.09395862 0.00022269 3.44780257 HCC20 / DEGREE 121.60656654 121.57918338 121.57649434 0.00000203 0.00026152 Convergence: 0.00000000 (line search) 0.00052610 0.00045008 (total) Geometry written to block 7 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 7 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6633059 0.7208787 0.6243616 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.611665511 0.492301599 0.000000000 2 C 6.00 0.868354286 2.476173574 0.000000000 3 C 6.00 -1.712881689 1.993163559 0.000000000 4 C 6.00 -2.611665511 -0.492301599 0.000000000 5 C 6.00 -0.868354286 -2.476173574 0.000000000 6 C 6.00 1.712881689 -1.993163559 0.000000000 7 C 6.00 5.327878523 1.057128403 0.000000000 8 C 6.00 -5.327878523 -1.057128403 0.000000000 9 C 6.00 7.124433939 -0.717974194 0.000000000 10 C 6.00 -7.124433939 0.717974194 0.000000000 11 H 1.00 3.054820377 -3.563405564 0.000000000 12 H 1.00 -3.054820377 3.563405564 0.000000000 13 H 1.00 1.567344482 4.424536559 0.000000000 14 H 1.00 -1.567344482 -4.424536559 0.000000000 15 H 1.00 5.827317030 3.071536393 0.000000000 16 H 1.00 -5.827317030 -3.071536393 0.000000000 17 H 1.00 -9.138497359 0.239332643 0.000000000 18 H 1.00 9.138497359 -0.239332643 0.000000000 19 H 1.00 -6.656606834 2.731625798 0.000000000 20 H 1.00 6.656606834 -2.731625798 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.641000197 1- 6 2.642981160 1- 7 2.774318375 2- 3 2.626038429 2-13 2.069953047 (1.397557219) (1.398605499) (1.468106165) (1.389639792) (1.095372059) 3- 4 2.642981160 3-12 2.065540945 4- 5 2.641000197 4- 8 2.774318375 5- 6 2.626038429 (1.398605499) (1.093037275) (1.397557219) (1.468106165) (1.389639792) 5-14 2.069953047 6-11 2.065540945 7- 9 2.525589157 7-15 2.075398365 8-10 2.525589157 (1.095372059) (1.093037275) (1.336484322) (1.098253597) (1.336484322) 8-16 2.075398365 9-18 2.070156804 9-20 2.067282029 10-17 2.070156804 10-19 2.067282029 (1.098253597) (1.095479882) (1.093958617) (1.095479882) (1.093958617) Bond angles 1- 2- 3 120.70830734 1- 2-13 118.95703725 1- 6- 5 120.47961504 1- 6-11 119.60179349 1- 7- 9 123.59709584 1- 7-15 115.67177489 2- 1- 6 118.81207761 2- 1- 7 119.56008261 2- 3- 4 120.47961504 2- 3-12 119.91859146 3- 2-13 120.33465540 3- 4- 5 118.81207761 3- 4- 8 121.62783978 4- 3-12 119.60179349 4- 5- 6 120.70830734 4- 5-14 118.95703725 4- 8-10 123.59709584 4- 8-16 115.67177489 5- 4- 8 119.56008261 5- 6-11 119.91859146 6- 1- 7 121.62783978 6- 5-14 120.33465540 7- 9-18 121.97580051 7- 9-20 121.57649434 8-10-17 121.97580051 8-10-19 121.57649434 9- 7-15 120.73112927 10- 8-16 120.73112927 17-10-19 116.44770515 18- 9-20 116.44770515 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.52849857 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.171E+00 0.186E+00 0.189E+00 0.206E+00 0.214E+00 0.240E+00 0.253E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1711342. AND WROTE 791894. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.23 SEC SORT2 READ 791894. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.16 SEC, REAL TIME: 0.28 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04425102 1253.224356 0.000000 0.000000 0.000000 0 2 0.000D+00 0.392D-05 -382.04425103 1253.224968 0.000000 0.000000 0.000000 1 3 0.646D-05 0.534D-06 -382.04425103 1253.224539 0.000000 0.000000 0.000000 2 4 0.128D-05 0.490D-06 -382.04425103 1253.224721 0.000000 0.000000 0.000000 3 5 0.633D-06 0.127D-06 -382.04425103 1253.224718 0.000000 0.000000 0.000000 4 6 0.186D-06 0.522D-07 -382.04425103 1253.224729 0.000000 0.000000 0.000000 5 7 0.697D-07 0.920D-08 -382.04425103 1253.224717 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.044251032650 Nuclear energy 453.52849857 One-electron energy -1415.58417458 Two-electron energy 626.61235847 SCF exchange energy -55.39755707 Factor=0.2000 Density functional -46.60093349 B88=-55.39571019 DIRAC=-49.88505604 LYP= -2.31318496 VWN5= -4.48177817 Virial quotient -1.01561447 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS INT CPU TIMES * 214.77 14.92 16.46 17.89 16.27 17.91 19.82 18.27 2.44 REAL TIME * 436.84 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2100.2 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000447158 0.002674912 0.000000000 2 0.007363391 -0.002537015 0.000000000 3 -0.003711836 -0.003188122 0.000000000 4 0.000447158 -0.002674912 0.000000000 5 -0.007363391 0.002537015 0.000000000 6 0.003711836 0.003188122 0.000000000 7 -0.000016786 0.000005179 0.000000000 8 0.000016786 -0.000005179 0.000000000 9 -0.000004202 -0.000005045 0.000000000 10 0.000004202 0.000005045 0.000000000 11 0.000012274 -0.000000224 0.000000000 12 -0.000012274 0.000000224 0.000000000 13 0.000002365 -0.000006322 0.000000000 14 -0.000002365 0.000006322 0.000000000 15 -0.000018736 -0.000003022 0.000000000 16 0.000018736 0.000003022 0.000000000 17 -0.000004973 -0.000001597 0.000000000 18 0.000004973 0.000001597 0.000000000 19 0.000001020 0.000002048 0.000000000 20 -0.000001020 -0.000002048 0.000000000 Using points 1 to 7 from record 700.1, wavefunction type=KS-SCF000 Making model hessian for Z-matrix coordinates BFGS update of hessian using 5 points Quadratic Steepest Descent - Minimum Search Optimization point 7 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04427184 -382.04425103 0.00000000 CXX2 / ANGSTROM 1.40640546 1.40637330 1.40635376 0.00008758 5.30468492 CXX3 / ANGSTROM 1.38869159 1.38857106 1.38852876 0.00010702 4.86819572 CXX4 / ANGSTROM 1.39071564 1.39070607 1.39069050 0.00005952 5.11658619 CC8 / ANGSTROM 1.46817031 1.46810617 1.46813093 -0.00013493 4.67227325 CCC8 / DEGREE 119.55412345 119.56008261 119.56528612 -0.00000128 0.00035283 HC10 / ANGSTROM 1.09304914 1.09303727 1.09302371 0.00003078 3.44564111 HCC10 / DEGREE 119.58932931 119.60179349 119.60547686 -0.00000066 0.00027719 HC12 / ANGSTROM 1.09535567 1.09537206 1.09538027 -0.00001947 3.43037953 HCC12 / DEGREE 118.96467933 118.95703725 118.95693782 -0.00000032 0.00030387 CC14 / ANGSTROM 1.33646747 1.33648432 1.33648327 0.00001393 5.55626413 CCC14 / DEGREE 123.59769235 123.59709584 123.59622930 -0.00000037 0.00040318 HC16 / ANGSTROM 1.09826654 1.09825360 1.09826060 -0.00002813 3.41212177 HCC16 / DEGREE 115.67543690 115.67177489 115.67728095 -0.00000126 0.00029254 HC18 / ANGSTROM 1.09548474 1.09547988 1.09547311 0.00001968 3.40785421 HCC18 / DEGREE 121.99399661 121.97580051 121.97238739 -0.00000003 0.00019083 HC20 / ANGSTROM 1.09403316 1.09395862 1.09394717 0.00000841 3.43869337 HCC20 / DEGREE 121.57918338 121.57649434 121.57763781 -0.00000004 0.00026404 Convergence: 0.00000000 (line search) 0.00019573 0.00015845 (total) Geometry written to block 8 of record 700 Running procedure=RUNDFT Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 8 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.6634130 0.7208888 0.6243711 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.611606060 0.492417664 0.000000000 2 C 6.00 0.868211308 2.476139009 0.000000000 3 C 6.00 -1.712956308 1.993060633 0.000000000 4 C 6.00 -2.611606060 -0.492417664 0.000000000 5 C 6.00 -0.868211308 -2.476139009 0.000000000 6 C 6.00 1.712956308 -1.993060633 0.000000000 7 C 6.00 5.327881510 1.057174110 0.000000000 8 C 6.00 -5.327881510 -1.057174110 0.000000000 9 C 6.00 7.124356449 -0.718007091 0.000000000 10 C 6.00 -7.124356449 0.718007091 0.000000000 11 H 1.00 3.054854959 -3.563303135 0.000000000 12 H 1.00 -3.054854959 3.563303135 0.000000000 13 H 1.00 1.567090481 4.424558314 0.000000000 14 H 1.00 -1.567090481 -4.424558314 0.000000000 15 H 1.00 5.827576026 3.071532238 0.000000000 16 H 1.00 -5.827576026 -3.071532238 0.000000000 17 H 1.00 -9.138400225 0.239338216 0.000000000 18 H 1.00 9.138400225 -0.239338216 0.000000000 19 H 1.00 -6.656484752 2.731626119 0.000000000 20 H 1.00 6.656484752 -2.731626119 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.640942187 1- 6 2.642947927 1- 7 2.774365182 2- 3 2.625983812 2-13 2.069968571 (1.397526522) (1.398587913) (1.468130935) (1.389610889) (1.095380274) 3- 4 2.642947927 3-12 2.065515312 4- 5 2.640942187 4- 8 2.774365182 5- 6 2.625983812 (1.398587913) (1.093023710) (1.397526522) (1.468130935) (1.389610889) 5-14 2.069968571 6-11 2.065515312 7- 9 2.525587160 7-15 2.075411592 8-10 2.525587160 (1.095380274) (1.093023710) (1.336483266) (1.098260597) (1.336483266) 8-16 2.075411592 9-18 2.070144010 9-20 2.067260389 10-17 2.070144010 10-19 2.067260389 (1.098260597) (1.095473112) (1.093947166) (1.095473112) (1.093947166) Bond angles 1- 2- 3 120.71008528 1- 2-13 118.95693782 1- 6- 5 120.47852538 1- 6-11 119.60547686 1- 7- 9 123.59622930 1- 7-15 115.67728095 2- 1- 6 118.81138934 2- 1- 7 119.56528612 2- 3- 4 120.47852538 2- 3-12 119.91599777 3- 2-13 120.33297690 3- 4- 5 118.81138934 3- 4- 8 121.62332454 4- 3-12 119.60547686 4- 5- 6 120.71008528 4- 5-14 118.95693782 4- 8-10 123.59622930 4- 8-16 115.67728095 5- 4- 8 119.56528612 5- 6-11 119.91599777 6- 1- 7 121.62332454 6- 5-14 120.33297690 7- 9-18 121.97238739 7- 9-20 121.57763781 8-10-17 121.97238739 8-10-19 121.57763781 9- 7-15 120.72648975 10- 8-16 120.72648975 17-10-19 116.44997480 18- 9-20 116.44997480 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 453.53199671 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.171E+00 0.186E+00 0.189E+00 0.206E+00 0.214E+00 0.240E+00 0.253E+00 0.277E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.4%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1711342. AND WROTE 791914. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 6.03 SEC SORT2 READ 791914. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.16 SEC, REAL TIME: 0.63 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04424555 1253.231390 0.000000 0.000000 0.000000 0 2 0.000D+00 0.254D-05 -382.04424555 1253.231498 0.000000 0.000000 0.000000 1 3 0.387D-05 0.360D-06 -382.04424555 1253.231517 0.000000 0.000000 0.000000 2 4 0.951D-06 0.499D-06 -382.04424555 1253.231436 0.000000 0.000000 0.000000 3 5 0.601D-06 0.811D-07 -382.04424555 1253.231474 0.000000 0.000000 0.000000 4 6 0.122D-06 0.190D-07 -382.04424555 1253.231474 0.000000 0.000000 0.000000 5 7 0.271D-07 0.427D-08 -382.04424555 1253.231470 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.044245551972 Nuclear energy 453.53199671 One-electron energy -1415.59099598 Two-electron energy 626.61573506 SCF exchange energy -55.39762809 Factor=0.2000 Density functional -46.60098135 B88=-55.39576457 DIRAC=-49.88511537 LYP= -2.31318903 VWN5= -4.48178166 Virial quotient -1.01561387 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS INT CPU TIMES * 245.14 14.90 14.92 16.46 17.89 16.27 17.91 19.82 18.27 2.44 REAL TIME * 483.11 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** cclib-1.1/data/Molpro/basicMolpro2006/h2o_ccsd.com0000664000175000017500000000045112106006171021466 0ustar noelnoel00000000000000***,h2o !A title r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf CCSD !Coupled-Cluster cclib-1.1/data/Molpro/basicMolpro2006/h2o_ccsd(t).out0000664000175000017500000003556712106006171022044 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,h2o r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf CCSD(T) !Coupled-Cluster with triples Variables initialized (517), CPU time= 0.01 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * h2o Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:41 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** SETTING R = 1.85000000 SETTING THETA = 104.00000000 Variable memory set to 200000000 words, buffer space 230000 words Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.127449274 2 H1 1.00 0.000000000 1.457819894 1.011524455 3 H2 1.00 0.000000000 -1.457819894 1.011524455 Bond lengths in Bohr (Angstrom) 1-2 1.850000000 1-3 1.850000000 (0.978977911) (0.978977911) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 24A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 8.99162654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 Eigenvalues of metric 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file ( 77.4%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 45150. Node maximum: 45150. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.18 0.06 REAL TIME * 0.26 SEC DISK USED * 6.80 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 Final occupancy: 5 !RHF STATE 1.1 ENERGY -76.024889896268 Nuclear energy 8.99162654 One-electron energy -122.78659651 Two-electron energy 37.77008007 Virial quotient -1.00152914 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.21 0.04 0.06 REAL TIME * 0.30 SEC DISK USED * 6.93 MB ********************************************************************************************************************************** Reading current basis input from record 610.1 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 1 ( 1 ) Number of closed-shell orbitals: 4 ( 4 ) Number of external orbitals: 19 ( 19 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 76 Number of doubly external CSFs: 2926 Total number of CSFs: 3003 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 0.3 Mword without degradation in triples Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.12 MW Reference energy: -76.02488990 MP2 singlet pair energy: -0.12676409 MP2 triplet pair energy: -0.07646511 MP2 correlation energy: -0.20322920 MP2 total energy: -76.22811910 SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22458510 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.05402060 -0.20800564 -76.23289554 -0.00477644 -0.00354652 0.30D-03 0.72D-03 0 0 0.02 2 1.05664385 -0.21117249 -76.23606239 -0.00316685 -0.00036488 0.17D-04 0.99D-04 0 0 0.03 3 1.05767461 -0.21214566 -76.23703555 -0.00097317 -0.00006537 0.49D-05 0.18D-04 1 1 0.04 4 1.05846993 -0.21279849 -76.23768839 -0.00065283 -0.00000122 0.25D-06 0.29D-06 2 2 0.04 5 1.05851777 -0.21280163 -76.23769152 -0.00000313 -0.00000009 0.56D-07 0.11D-07 3 3 0.05 6 1.05852888 -0.21280511 -76.23769501 -0.00000349 -0.00000001 0.72D-08 0.24D-08 4 4 0.06 7 1.05853229 -0.21280557 -76.23769546 -0.00000045 0.00000000 0.65D-09 0.15D-09 5 5 0.07 8 1.05853326 -0.21280547 -76.23769536 0.00000010 0.00000000 0.74D-11 0.82D-11 6 6 0.08 Norm of t1 vector: 0.00062416 S-energy: 0.00000000 T1 diagnostic: 0.00624581 D1 diagnostic: 0.01202292 Norm of t2 vector: 0.05790910 P-energy: -0.21280547 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 4 4 1 1 6 6 -0.05147503 Total CPU time for triples: 0.02 sec RESULTS ======= CCSD singlet pair energy -0.144835357267 CCSD triplet pair energy -0.067970110563 !CCSD STATE 1.1 ENERGY -76.237695363354 !CCSD[T] STATE 1.1 ENERGY -76.240929347959 !CCSD-T STATE 1.1 ENERGY -76.240779698806 Reference energy -76.024889896268 Correlation energy -0.215948060079 CCSD(T) triples contribution -0.003142592993 !CCSD(T) STATE 1.1 ENERGY -76.240837956347 Program statistics: Available memory in ccsd: 199999852 Min. memory needed in ccsd: 17080 Max. memory used in ccsd: 18366 Max. memory used in cckext: 48652 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1380 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) HF INT CPU TIMES * 0.34 0.13 0.04 0.06 REAL TIME * 0.45 SEC DISK USED * 7.85 MB ********************************************************************************************************************************** CCSD(T) HF-SCF -76.24083796 -76.02488990 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/C_bigbasis.com0000664000175000017500000000023412106006171022026 0ustar noelnoel00000000000000***, C big basis gprint,basis,orbital basis=aug-cc-pCVQZ geometry={nosym,angstrom; c 6.0 -1.4152533224 0.2302217854 0.0000000000 } hf orbprint,9999 cclib-1.1/data/Molpro/basicMolpro2006/h2o_mp2.out0000664000175000017500000003113312106006171021302 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,h2o r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf MP2 !second-order Moeller-Plesset perturbation theory Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.07 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * h2o Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:43 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** SETTING R = 1.85000000 SETTING THETA = 104.00000000 Variable memory set to 200000000 words, buffer space 230000 words Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.127449274 2 H1 1.00 0.000000000 1.457819894 1.011524455 3 H2 1.00 0.000000000 -1.457819894 1.011524455 Bond lengths in Bohr (Angstrom) 1-2 1.850000000 1-3 1.850000000 (0.978977911) (0.978977911) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 24A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 8.99162654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 Eigenvalues of metric 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file ( 77.4%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 45150. Node maximum: 45150. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.17 0.07 REAL TIME * 0.26 SEC DISK USED * 6.80 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 Final occupancy: 5 !RHF STATE 1.1 ENERGY -76.024889896268 Nuclear energy 8.99162654 One-electron energy -122.78659651 Two-electron energy 37.77008007 Virial quotient -1.00152914 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.20 0.03 0.07 REAL TIME * 0.29 SEC DISK USED * 6.93 MB ********************************************************************************************************************************** Reading current basis input from record 610.1 1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 Number of core orbitals: 1 ( 1 ) Number of closed-shell orbitals: 4 ( 4 ) Number of external orbitals: 19 ( 19 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 76 Number of doubly external CSFs: 2926 Total number of CSFs: 3003 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW Memory needed for MP2: 0.00 MW SCS-MP2 correlation energy: -0.199695202804 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.224585099072 Norm of t2 vector: 0.05125717 P-energy: -0.20322920 MP2 singlet pair energy -0.126764093729 MP2 triplet pair energy -0.076465109457 Reference energy -76.024889896268 Correlation energy -0.203229203186 !MP2 STATE 1.1 ENERGY -76.228119099454 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1380 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL MP2 HF INT CPU TIMES * 0.24 0.04 0.03 0.07 REAL TIME * 0.34 SEC DISK USED * 7.50 MB ********************************************************************************************************************************** MP2 HF-SCF -76.22811910 -76.02488990 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_gopt.out0000664000175000017500000036520712106006171021654 0ustar noelnoel00000000000000SCSL (all,attn) : Unable to increase shell stack limit SCSL (all,attn) : Please check maximum system limits MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,divinylbenzene geom opt gprint,basis,orbital gthresh,thrgrad=0.0002 basis=sto-3g geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 optg,procedure=rundft rundft={ks,b3lyp} ks,b3lyp; orbprint,9999 Variables initialized (517), CPU time= 0.01 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * divinylbenzene geom opt Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 11-Aug-07 TIME: 06:30:00 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 2.00D-04 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = STO-3G SETTING CXX2 = 1.43000000 SETTING CXX3 = 1.40300000 SETTING CXX4 = 1.40900000 SETTING CC8 = 1.45000000 SETTING CCC8 = 120.00000000 SETTING HC10 = 1.09700000 SETTING HCC10 = 120.00000000 SETTING HC12 = 1.09872000 SETTING HCC12 = 120.00000000 SETTING CC14 = 1.34230000 SETTING CCC14 = 120.00000000 SETTING HC16 = 1.10000000 SETTING HCC16 = 120.00000000 SETTING HC18 = 1.09660000 SETTING HCC18 = 109.47100000 SETTING HC20 = 1.09590000 SETTING HCC20 = 126.00000000 PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner Geometry optimization using procedure=RUNDFT Running procedure=RUNDFT Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.5175472 0.7291343 0.6278061 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.651107080 0.523546236 0.000000000 2 C 6.00 0.855682047 2.509406975 0.000000000 3 C 6.00 -1.752833324 2.004280785 0.000000000 4 C 6.00 -2.651107080 -0.523546236 0.000000000 5 C 6.00 -0.855682047 -2.509406975 0.000000000 6 C 6.00 1.752833324 -2.004280785 0.000000000 7 C 6.00 5.330164351 1.098711304 0.000000000 8 C 6.00 -5.330164351 -1.098711304 0.000000000 9 C 6.00 7.031308534 -0.782868479 0.000000000 10 C 6.00 -7.031308534 0.782868479 0.000000000 11 H 1.00 3.097427459 -3.582101290 0.000000000 12 H 1.00 -3.097427459 3.582101290 0.000000000 13 H 1.00 1.493258712 4.485370929 0.000000000 14 H 1.00 -1.493258712 -4.485370929 0.000000000 15 H 1.00 5.968483787 3.076977240 0.000000000 16 H 1.00 -5.968483787 -3.076977240 0.000000000 17 H 1.00 -8.943814497 -0.015027804 0.000000000 18 H 1.00 8.943814497 0.015027804 0.000000000 19 H 1.00 -6.604866389 2.809437980 0.000000000 20 H 1.00 6.604866389 -2.809437980 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.677161542 1- 6 2.682686189 1- 7 2.740102683 2- 3 2.656972884 2-13 2.076279738 (1.416692980) (1.419616498) (1.450000000) (1.406009602) (1.098720000) 3- 4 2.682686189 3-12 2.073029409 4- 5 2.677161542 4- 8 2.740102683 5- 6 2.656972884 (1.419616498) (1.097000000) (1.416692980) (1.450000000) (1.406009602) 5-14 2.076279738 6-11 2.073029409 7- 9 2.536579194 7-15 2.078698587 8-10 2.536579194 (1.098720000) (1.097000000) (1.342300000) (1.100000000) (1.342300000) 8-16 2.078698587 9-18 2.072273519 9-20 2.070950711 10-17 2.072273519 10-19 2.070950711 (1.100000000) (1.096600000) (1.095900000) (1.096600000) (1.095900000) Bond angles 1- 2- 3 121.15746356 1- 2-13 120.00000000 1- 6- 5 120.52228233 1- 6-11 120.00000000 1- 7- 9 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 2- 3- 4 120.52228233 2- 3-12 119.47771767 3- 2-13 118.84253644 3- 4- 5 118.32025410 3- 4- 8 121.67974590 4- 3-12 120.00000000 4- 5- 6 121.15746356 4- 5-14 120.00000000 4- 8-10 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6-11 119.47771767 6- 1- 7 121.67974590 6- 5-14 118.84253644 7- 9-18 109.47100000 7- 9-20 126.00000000 8-10-17 109.47100000 8-10-19 126.00000000 9- 7-15 120.00000000 10- 8-16 120.00000000 17-10-19 124.52900000 18- 9-20 124.52900000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 452.43145287 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.5%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1716680. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 6.01 SEC SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.15 SEC, REAL TIME: 0.32 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 2.56 2.44 REAL TIME * 10.30 SEC DISK USED * 20.52 MB ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 91888 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.40E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Density guess generated from atomic densities. Occupancy: 35 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS Generated new metagrid on record 1801.2 with target accuracy 1.0D-03 and 13864 points in CPU time 0.5 Computed new grid on record 1801.1 in CPU time 0.7 1 0.000D+00 0.000D+00 -384.45991632 1259.235887 0.000000 0.000000 0.000000 0 2 0.000D+00 0.195D-01 -382.02209497 1248.860324 0.000000 0.000000 0.000000 0 3 0.101D+00 0.417D-02 -382.02346872 1253.504036 0.000000 0.000000 0.000000 1 4 0.870D-02 0.343D-02 -382.02869654 1251.249273 0.000000 0.000000 0.000000 2 5 0.598D-02 0.194D-02 -382.03081145 1251.404858 0.000000 0.000000 0.000000 3 6 0.240D-02 0.291D-03 -382.03085550 1251.502023 0.000000 0.000000 0.000000 4 Selecting fine grid and restarting DIIS Use fine grid record 1800.2 for energy threshold 1.0D-06 7 0.413D-03 0.100D-03 -382.02936576 1251.518325 0.000000 0.000000 0.000000 5 8 0.118D-03 0.576D-04 -382.02936873 1251.516413 0.000000 0.000000 0.000000 1 9 0.118D-03 0.195D-04 -382.02936881 1251.514092 0.000000 0.000000 0.000000 2 10 0.411D-04 0.173D-04 -382.02936897 1251.517311 0.000000 0.000000 0.000000 3 11 0.219D-04 0.421D-05 -382.02936898 1251.515823 0.000000 0.000000 0.000000 4 12 0.701D-05 0.206D-05 -382.02936898 1251.516194 0.000000 0.000000 0.000000 5 13 0.281D-05 0.389D-06 -382.02936898 1251.516214 0.000000 0.000000 0.000000 6 14 0.442D-06 0.371D-07 -382.02936898 1251.516185 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.029368980611 Nuclear energy 452.43145287 One-electron energy -1413.64542698 Two-electron energy 625.75809247 SCF exchange energy -55.35161062 Factor=0.2000 Density functional -46.57348735 B88=-55.36387115 DIRAC=-49.85164150 LYP= -2.31135139 VWN5= -4.47986407 Virial quotient -1.01579988 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2 -10.0114 -42.4570 0.699174 0.032194 -0.000491 -0.000019 0.000000 -0.019103 -0.007821 -0.002746 0.003446 0.000000 0.019665 0.007787 -0.001212 -0.004222 0.000000 -0.699174 -0.032194 -0.000491 -0.000019 0.000000 0.019103 0.007821 -0.002746 0.003446 0.000000 -0.019665 -0.007787 -0.001212 -0.004222 0.000000 -0.028117 -0.007345 0.004144 0.001003 0.000000 0.028117 0.007345 0.004144 0.001003 0.000000 -0.000390 0.000515 -0.000179 0.000154 0.000000 0.000390 -0.000515 -0.000179 0.000154 0.000000 0.000359 -0.000359 0.000353 -0.000353 0.000350 -0.000350 0.000096 -0.000096 0.000110 -0.000110 2.1 2 -10.0113 -42.4568 -0.699168 -0.031991 0.000210 -0.000044 0.000000 0.019591 0.006994 0.003117 -0.003233 0.000000 0.019953 0.006948 -0.001643 -0.004139 0.000000 -0.699168 -0.031991 -0.000210 0.000044 0.000000 0.019591 0.006994 -0.003117 0.003233 0.000000 0.019953 0.006948 0.001643 0.004139 0.000000 0.028529 0.007424 -0.004186 -0.001015 0.000000 0.028529 0.007424 0.004186 0.001015 0.000000 0.000374 -0.000520 0.000188 -0.000157 0.000000 0.000374 -0.000520 -0.000188 0.000157 0.000000 -0.000245 -0.000245 -0.000234 -0.000234 -0.000360 -0.000360 0.000095 0.000095 0.000097 0.000097 3.1 2 -10.0006 -40.1364 0.028823 -0.004718 -0.004308 -0.000810 0.000000 -0.006731 -0.000381 -0.000049 0.000105 0.000000 0.005140 0.000288 0.000032 -0.000103 0.000000 -0.028823 0.004718 -0.004308 -0.000810 0.000000 0.006731 0.000381 -0.000049 0.000105 0.000000 -0.005140 -0.000288 0.000032 -0.000103 0.000000 0.699787 0.031341 0.000611 -0.001341 0.000000 -0.699787 -0.031341 0.000611 -0.001341 0.000000 -0.007161 -0.007662 0.003188 -0.003433 0.000000 0.007161 0.007662 0.003188 -0.003433 0.000000 -0.000038 0.000038 0.000011 -0.000011 -0.006354 0.006354 -0.000119 0.000119 -0.000210 0.000210 4.1 2 -10.0006 -40.1367 0.029082 -0.004659 -0.004279 -0.000802 0.000000 -0.009446 -0.000459 -0.000080 0.000174 0.000000 -0.007672 -0.000340 -0.000020 0.000176 0.000000 0.029082 -0.004659 0.004279 0.000802 0.000000 -0.009446 -0.000459 0.000080 -0.000174 0.000000 -0.007672 -0.000340 0.000020 -0.000176 0.000000 0.699723 0.031320 0.000623 -0.001338 0.000000 0.699723 0.031320 -0.000623 0.001338 0.000000 -0.007153 -0.007659 0.003186 -0.003433 0.000000 -0.007153 -0.007659 -0.003186 0.003433 0.000000 -0.000037 -0.000037 0.000015 0.000015 -0.006352 -0.006352 0.000119 0.000119 0.000210 0.000210 5.1 2 -9.9984 -41.5769 -0.002266 0.000490 0.000837 -0.005259 0.000000 0.459559 0.025165 -0.003518 -0.001108 0.000000 -0.527990 -0.027533 -0.003324 -0.000167 0.000000 -0.002266 0.000490 -0.000837 0.005259 0.000000 0.459559 0.025165 0.003518 0.001108 0.000000 -0.527990 -0.027533 0.003324 0.000167 0.000000 0.000520 0.000003 -0.000034 0.000117 0.000000 0.000520 0.000003 0.000034 -0.000117 0.000000 0.000925 0.000114 -0.000065 -0.000056 0.000000 0.000925 0.000114 0.000065 0.000056 0.000000 0.004909 0.004909 -0.004255 -0.004255 0.000003 0.000003 0.000016 0.000016 -0.000222 -0.000222 6.1 2 -9.9984 -41.5803 -0.029088 0.008207 -0.003132 -0.001068 0.000000 -0.452793 -0.025095 0.003681 0.001261 0.000000 0.533027 0.027891 0.003470 0.000031 0.000000 0.029088 -0.008207 -0.003132 -0.001068 0.000000 0.452793 0.025095 0.003681 0.001261 0.000000 -0.533027 -0.027891 0.003470 0.000031 0.000000 -0.007165 -0.000481 -0.000053 0.000077 0.000000 0.007165 0.000481 -0.000053 0.000077 0.000000 0.001690 0.000307 -0.000186 -0.000016 0.000000 -0.001690 -0.000307 -0.000186 -0.000016 0.000000 0.004968 -0.004968 0.004230 -0.004230 0.000116 -0.000116 -0.000023 0.000023 0.000225 -0.000225 7.1 2 -9.9978 -41.5547 -0.002007 0.000701 -0.001273 0.005052 0.000000 -0.534029 -0.019362 -0.002438 0.000114 0.000000 -0.453967 -0.015041 0.002820 0.001031 0.000000 0.002007 -0.000701 -0.001273 0.005052 0.000000 0.534029 0.019362 -0.002438 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0.000000 0.000000 33.1 2 -0.2070 -15.3421 0.000000 0.000000 0.000000 0.000000 -0.025372 0.000000 0.000000 0.000000 0.000000 -0.200236 0.000000 0.000000 0.000000 0.000000 -0.193639 0.000000 0.000000 0.000000 0.000000 -0.025372 0.000000 0.000000 0.000000 0.000000 -0.200236 0.000000 0.000000 0.000000 0.000000 -0.193639 0.000000 0.000000 0.000000 0.000000 0.405796 0.000000 0.000000 0.000000 0.000000 0.405796 0.000000 0.000000 0.000000 0.000000 0.409792 0.000000 0.000000 0.000000 0.000000 0.409792 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34.1 2 -0.1879 -17.1316 0.000000 0.000000 0.000000 0.000000 0.015536 0.000000 0.000000 0.000000 0.000000 0.467701 0.000000 0.000000 0.000000 0.000000 0.453517 0.000000 0.000000 0.000000 0.000000 -0.015536 0.000000 0.000000 0.000000 0.000000 -0.467701 0.000000 0.000000 0.000000 0.000000 -0.453517 0.000000 0.000000 0.000000 0.000000 0.000698 0.000000 0.000000 0.000000 0.000000 -0.000698 0.000000 0.000000 0.000000 0.000000 -0.015838 0.000000 0.000000 0.000000 0.000000 0.015838 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35.1 2 -0.1425 -16.1040 0.000000 0.000000 0.000000 0.000000 -0.383126 0.000000 0.000000 0.000000 0.000000 -0.207569 0.000000 0.000000 0.000000 0.000000 0.241046 0.000000 0.000000 0.000000 0.000000 0.383126 0.000000 0.000000 0.000000 0.000000 0.207569 0.000000 0.000000 0.000000 0.000000 -0.241046 0.000000 0.000000 0.000000 0.000000 0.221993 0.000000 0.000000 0.000000 0.000000 -0.221993 0.000000 0.000000 0.000000 0.000000 0.406212 0.000000 0.000000 0.000000 0.000000 -0.406212 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.32 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS INT CPU TIMES * 20.83 18.27 2.44 REAL TIME * 31.48 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** Geometry written to block 1 of record 700 *** Long output written to logfile /home_nfs1/langner/dvb_gopt.com.log *** Making model hessian for Z-matrix coordinates Quadratic Steepest Descent - Minimum Search Optimization point 1 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree 0.00000000 -382.02936898 0.00000000 CXX2 / ANGSTROM 0.00000000 1.43000000 1.40983414 0.10179133 5.21562527 CXX3 / ANGSTROM 0.00000000 1.40300000 1.38544056 0.07542341 4.87645450 CXX4 / ANGSTROM 0.00000000 1.40900000 1.38963300 0.08933317 4.74896789 CC8 / ANGSTROM 0.00000000 1.45000000 1.46286028 -0.05601014 4.19428234 CCC8 / DEGREE 0.00000000 120.00000000 120.51737382 -0.00008833 0.00042499 HC10 / ANGSTROM 0.00000000 1.09700000 1.09235529 0.01694560 3.40909452 HCC10 / DEGREE 0.00000000 120.00000000 119.61916307 0.00009546 0.00028839 HC12 / ANGSTROM 0.00000000 1.09872000 1.09506885 0.01285354 3.38195769 HCC12 / DEGREE 0.00000000 120.00000000 119.21612562 0.00024168 0.00028088 CC14 / ANGSTROM 0.00000000 1.34230000 1.34370779 -0.01735707 5.53303374 CCC14 / DEGREE 0.00000000 120.00000000 123.08814542 -0.00074230 0.00043113 HC16 / ANGSTROM 0.00000000 1.10000000 1.09581005 0.01482746 3.37182473 HCC16 / DEGREE 0.00000000 120.00000000 117.13094959 0.00033577 0.00029181 HC18 / ANGSTROM 0.00000000 1.09660000 1.09584629 -0.00203839 3.41517482 HCC18 / DEGREE 0.00000000 109.47100000 117.34949296 -0.00190496 0.00027809 HC20 / ANGSTROM 0.00000000 1.09590000 1.08900815 0.02495030 3.41126212 HCC20 / DEGREE 0.00000000 126.00000000 123.31230744 -0.00010325 0.00027954 Convergence: 0.00000000 (line search) 0.17799727 0.14976643 (total) Optimization point 2 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.02936898 -382.04202270 0.00000000 CXX2 / ANGSTROM 1.43000000 1.40983414 1.40560446 0.00872896 5.62100261 CXX3 / ANGSTROM 1.40300000 1.38544056 1.38718698 -0.00993951 5.44887063 CXX4 / ANGSTROM 1.40900000 1.38963300 1.38877405 -0.00052867 5.24741834 CC8 / ANGSTROM 1.45000000 1.46286028 1.46677757 -0.01062863 4.04826784 CCC8 / DEGREE 120.00000000 120.51737382 120.13810936 0.00009224 0.00043514 HC10 / ANGSTROM 1.09700000 1.09235529 1.09245613 -0.00106139 3.46734194 HCC10 / DEGREE 120.00000000 119.61916307 119.47585802 0.00002981 0.00030923 HC12 / ANGSTROM 1.09872000 1.09506885 1.09559341 -0.00202271 3.42931563 HCC12 / DEGREE 120.00000000 119.21612562 119.01560875 0.00007284 0.00029926 CC14 / ANGSTROM 1.34230000 1.34370779 1.33740300 0.02532867 5.57099709 CCC14 / DEGREE 120.00000000 123.08814542 123.71416290 -0.00001389 0.00042440 HC16 / ANGSTROM 1.10000000 1.09581005 1.09750065 -0.00492787 3.42871250 HCC16 / DEGREE 120.00000000 117.13094959 116.05450194 0.00015646 0.00028921 HC18 / ANGSTROM 1.09660000 1.09584629 1.09534583 0.00011689 3.40810664 HCC18 / DEGREE 109.47100000 117.34949296 121.00556782 -0.00061968 0.00021708 HC20 / ANGSTROM 1.09590000 1.08900815 1.09222633 -0.00909880 3.52047283 HCC20 / DEGREE 126.00000000 123.31230744 122.10727928 -0.00002984 0.00028509 Convergence: 0.00000000 (line search) 0.07329432 0.04104379 (total) Optimization point 3 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04202270 -382.04363066 0.00000000 CXX2 / ANGSTROM 1.40983414 1.40560446 1.40577115 -0.00745036 5.71052201 CXX3 / ANGSTROM 1.38544056 1.38718698 1.38891638 -0.00522844 5.42932820 CXX4 / ANGSTROM 1.38963300 1.38877405 1.38989800 -0.00433554 5.26945920 CC8 / ANGSTROM 1.46286028 1.46677757 1.46790131 -0.00235267 3.98999509 CCC8 / DEGREE 120.51737382 120.13810936 119.76498171 0.00010772 0.00042688 HC10 / ANGSTROM 1.09235529 1.09245613 1.09259053 -0.00067810 3.46574003 HCC10 / DEGREE 119.61916307 119.47585802 119.49254973 -0.00001011 0.00031026 HC12 / ANGSTROM 1.09506885 1.09559341 1.09555733 -0.00003463 3.42362596 HCC12 / DEGREE 119.21612562 119.01560875 119.01942570 0.00000207 0.00029882 CC14 / ANGSTROM 1.34370779 1.33740300 1.33637950 0.00288355 5.63856583 CCC14 / DEGREE 123.08814542 123.71416290 123.70817117 0.00005058 0.00042604 HC16 / ANGSTROM 1.09581005 1.09750065 1.09828013 -0.00211107 3.40653718 HCC16 / DEGREE 117.13094959 116.05450194 115.74818152 0.00006228 0.00028391 HC18 / ANGSTROM 1.09584629 1.09534583 1.09558755 -0.00095915 3.40958639 HCC18 / DEGREE 117.34949296 121.00556782 121.94795621 -0.00011504 0.00019181 HC20 / ANGSTROM 1.08900815 1.09222633 1.09373271 -0.00379815 3.47244266 HCC20 / DEGREE 123.31230744 122.10727928 121.72706619 0.00001062 0.00028630 Convergence: 0.00000000 (line search) 0.02048783 0.01189120 (total) Optimization point 4 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04363066 -382.04411251 0.00000000 CXX2 / ANGSTROM 1.40560446 1.40577115 1.40610350 -0.00372708 5.48894660 CXX3 / ANGSTROM 1.38718698 1.38891638 1.38888663 0.00127925 5.51319951 CXX4 / ANGSTROM 1.38877405 1.38989800 1.39050105 -0.00106468 5.21305580 CC8 / ANGSTROM 1.46677757 1.46790131 1.46795840 0.00026618 3.99028161 CCC8 / DEGREE 120.13810936 119.76498171 119.59010651 0.00005450 0.00038407 HC10 / ANGSTROM 1.09245613 1.09259053 1.09284407 -0.00080868 3.46180184 HCC10 / DEGREE 119.47585802 119.49254973 119.55116223 -0.00001377 0.00030874 HC12 / ANGSTROM 1.09559341 1.09555733 1.09532868 0.00066131 3.42646574 HCC12 / DEGREE 119.01560875 119.01942570 118.98175300 0.00000461 0.00029787 CC14 / ANGSTROM 1.33740300 1.33637950 1.33633003 -0.00005902 5.65830138 CCC14 / DEGREE 123.71416290 123.70817117 123.62932744 0.00003113 0.00041516 HC16 / ANGSTROM 1.09750065 1.09828013 1.09828979 0.00008789 3.40412884 HCC16 / DEGREE 116.05450194 115.74818152 115.67969247 0.00002268 0.00027305 HC18 / ANGSTROM 1.09534583 1.09558755 1.09550187 0.00029981 3.41064007 HCC18 / DEGREE 121.00556782 121.94795621 122.04295760 0.00000852 0.00021396 HC20 / ANGSTROM 1.09222633 1.09373271 1.09411202 -0.00072976 3.44045404 HCC20 / DEGREE 122.10727928 121.72706619 121.60656654 0.00002091 0.00028567 Convergence: 0.00000000 (line search) 0.00489515 0.00470686 (total) Freezing grid Optimization point 5 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04411251 -382.04420046 0.00000000 CXX2 / ANGSTROM 1.40577115 1.40610350 1.40640546 -0.00153292 5.05826014 CXX3 / ANGSTROM 1.38891638 1.38888663 1.38869159 0.00090590 5.42915131 CXX4 / ANGSTROM 1.38989800 1.39050105 1.39071564 -0.00012270 5.20333398 CC8 / ANGSTROM 1.46790131 1.46795840 1.46817031 -0.00071103 4.04850467 CCC8 / DEGREE 119.76498171 119.59010651 119.55412345 0.00001096 0.00034968 HC10 / ANGSTROM 1.09259053 1.09284407 1.09304914 -0.00052391 3.42948388 HCC10 / DEGREE 119.49254973 119.55116223 119.58932931 -0.00000792 0.00030032 HC12 / ANGSTROM 1.09555733 1.09532868 1.09535567 -0.00011160 3.44456267 HCC12 / DEGREE 119.01942570 118.98175300 118.96467933 0.00000025 0.00029803 CC14 / ANGSTROM 1.33637950 1.33633003 1.33646747 -0.00055339 5.67441136 CCC14 / DEGREE 123.70817117 123.62932744 123.59769235 0.00000572 0.00040571 HC16 / ANGSTROM 1.09828013 1.09828979 1.09826654 0.00006632 3.40352285 HCC16 / DEGREE 115.74818152 115.67969247 115.67543690 0.00000325 0.00027027 HC18 / ANGSTROM 1.09558755 1.09550187 1.09548474 0.00005695 3.41049933 HCC18 / DEGREE 121.94795621 122.04295760 121.99399661 0.00001312 0.00021143 HC20 / ANGSTROM 1.09373271 1.09411202 1.09403316 0.00034714 3.48416688 HCC20 / DEGREE 121.72706619 121.60656654 121.57918338 0.00000877 0.00027184 Convergence: 0.00000000 (line search) 0.00179657 0.00167206 (total) Optimization point 6 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04420046 -382.04427184 0.00000000 CXX2 / ANGSTROM 1.40610350 1.40640546 1.40637330 0.00032169 5.51191893 CXX3 / ANGSTROM 1.38888663 1.38869159 1.38857106 0.00038554 5.23659950 CXX4 / ANGSTROM 1.39050105 1.39071564 1.39070607 0.00020993 5.23643260 CC8 / ANGSTROM 1.46795840 1.46817031 1.46810617 0.00025827 4.21940994 CCC8 / DEGREE 119.59010651 119.55412345 119.56008261 -0.00000194 0.00036934 HC10 / ANGSTROM 1.09284407 1.09304914 1.09303727 0.00007150 3.46282002 HCC10 / DEGREE 119.55116223 119.58932931 119.60179349 -0.00000242 0.00028907 HC12 / ANGSTROM 1.09532868 1.09535567 1.09537206 -0.00003758 3.44192989 HCC12 / DEGREE 118.98175300 118.96467933 118.95703725 0.00000130 0.00029839 CC14 / ANGSTROM 1.33633003 1.33646747 1.33648432 -0.00002215 5.66964942 CCC14 / DEGREE 123.62932744 123.59769235 123.59709584 0.00000038 0.00040459 HC16 / ANGSTROM 1.09828979 1.09826654 1.09825360 0.00003910 3.40239259 HCC16 / DEGREE 115.67969247 115.67543690 115.67177489 0.00000121 0.00026794 HC18 / ANGSTROM 1.09550187 1.09548474 1.09547988 0.00001707 3.41016053 HCC18 / DEGREE 122.04295760 121.99399661 121.97580051 0.00000295 0.00018904 HC20 / ANGSTROM 1.09411202 1.09403316 1.09395862 0.00022269 3.44780257 HCC20 / DEGREE 121.60656654 121.57918338 121.57649434 0.00000203 0.00026152 Convergence: 0.00000000 (line search) 0.00052610 0.00045008 (total) Optimization point 7 Variable Last Current Next Gradient Hessian E(KS-SCF000) / Hartree -382.04427184 -382.04425103 0.00000000 CXX2 / ANGSTROM 1.40640546 1.40637330 1.40635376 0.00008758 5.30468492 CXX3 / ANGSTROM 1.38869159 1.38857106 1.38852876 0.00010702 4.86819572 CXX4 / ANGSTROM 1.39071564 1.39070607 1.39069050 0.00005952 5.11658619 CC8 / ANGSTROM 1.46817031 1.46810617 1.46813093 -0.00013493 4.67227325 CCC8 / DEGREE 119.55412345 119.56008261 119.56528612 -0.00000128 0.00035283 HC10 / ANGSTROM 1.09304914 1.09303727 1.09302371 0.00003078 3.44564111 HCC10 / DEGREE 119.58932931 119.60179349 119.60547686 -0.00000066 0.00027719 HC12 / ANGSTROM 1.09535567 1.09537206 1.09538027 -0.00001947 3.43037953 HCC12 / DEGREE 118.96467933 118.95703725 118.95693782 -0.00000032 0.00030387 CC14 / ANGSTROM 1.33646747 1.33648432 1.33648327 0.00001393 5.55626413 CCC14 / DEGREE 123.59769235 123.59709584 123.59622930 -0.00000037 0.00040318 HC16 / ANGSTROM 1.09826654 1.09825360 1.09826060 -0.00002813 3.41212177 HCC16 / DEGREE 115.67543690 115.67177489 115.67728095 -0.00000126 0.00029254 HC18 / ANGSTROM 1.09548474 1.09547988 1.09547311 0.00001968 3.40785421 HCC18 / DEGREE 121.99399661 121.97580051 121.97238739 -0.00000003 0.00019083 HC20 / ANGSTROM 1.09403316 1.09395862 1.09394717 0.00000841 3.43869337 HCC20 / DEGREE 121.57918338 121.57649434 121.57763781 -0.00000004 0.00026404 Convergence: 0.00000000 (line search) 0.00019573 0.00015845 (total) END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 245.0 SEC ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS 1 -382.02936898 -382.04202270 -0.01265372 0.10914645 0.14976643 0.00880979 0.13750564 0.17799727 0.01047043 2 -382.04202270 -382.04363066 -0.00160796 0.03550487 0.04104379 0.00241434 0.06381054 0.07329432 0.00431143 3 -382.04363066 -382.04411251 -0.00048185 0.00659112 0.01189120 0.00069948 0.01644778 0.02048783 0.00120517 4 -382.04411251 -382.04420046 -0.00008796 0.00312280 0.00470686 0.00027687 0.00305215 0.00489515 0.00028795 5 -382.04420046 -382.04427184 -0.00007138 0.00081118 0.00167206 0.00009836 0.00085453 0.00179657 0.00010568 6 -382.04427184 -382.04425103 0.00002081 0.00020402 0.00045008 0.00002648 0.00031758 0.00052610 0.00003095 7 -382.04425103 -382.04424555 0.00000548 0.00007358 0.00015845 0.00000932 0.00009610 0.00019573 0.00001151 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 6 0.67 200 700 1000 1800 1801 2100 OPTIONS GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS INT CPU TIMES * 245.14 14.90 14.92 16.46 17.89 16.27 17.91 19.82 18.27 2.44 REAL TIME * 483.13 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.40E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -382.04424555 1253.231470 0.000000 0.000000 0.000000 0 2 0.000D+00 0.676D-08 -382.04424555 1253.231473 0.000000 0.000000 0.000000 1 3 0.164D-07 0.596D-08 -382.04424555 1253.231471 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.044245551971 Nuclear energy 453.53199671 One-electron energy -1415.59099639 Two-electron energy 626.61573548 SCF exchange energy -55.39762810 Factor=0.2000 Density functional -46.60098136 B88=-55.39576458 DIRAC=-49.88511538 LYP= -2.31318903 VWN5= -4.48178166 Virial quotient -1.01561387 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2 -10.0147 -42.5346 0.699282 0.032470 -0.000843 -0.000073 0.000000 -0.017659 -0.008051 -0.002723 0.003552 0.000000 0.017452 0.008006 -0.001233 -0.004276 0.000000 -0.699282 -0.032470 -0.000843 -0.000073 0.000000 0.017659 0.008051 -0.002723 0.003552 0.000000 -0.017452 -0.008006 -0.001233 -0.004276 0.000000 -0.027315 -0.007101 0.004089 0.000958 0.000000 0.027315 0.007101 0.004089 0.000958 0.000000 -0.000058 0.000510 -0.000261 0.000057 0.000000 0.000058 -0.000510 -0.000261 0.000057 0.000000 0.000354 -0.000354 0.000349 -0.000349 0.000341 -0.000341 0.000043 -0.000043 0.000149 -0.000149 2.1 2 -10.0147 -42.5344 -0.699257 -0.032263 0.000532 0.000010 0.000000 0.018590 0.007214 0.003097 -0.003371 0.000000 0.018226 0.007142 -0.001660 -0.004233 0.000000 -0.699257 -0.032263 -0.000532 -0.000010 0.000000 0.018590 0.007214 -0.003097 0.003371 0.000000 0.018226 0.007142 0.001660 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0.253898 -0.300314 0.000000 -0.024030 0.154497 0.238551 0.411596 0.000000 0.005135 -0.057315 -0.533408 -0.223422 0.000000 -0.005135 0.057315 -0.533408 -0.223422 0.000000 -0.018999 0.140352 0.230845 0.475431 0.000000 0.018999 -0.140352 0.230845 0.475431 0.000000 0.010771 -0.010771 0.121429 -0.121429 0.252745 -0.252745 0.301178 -0.301178 -0.317293 0.317293 56.1 0 0.6679 -15.0350 -0.019215 0.120193 0.376808 0.162275 0.000000 -0.027856 0.200590 -0.414337 -0.223344 0.000000 0.035335 -0.245418 -0.300308 -0.228630 0.000000 -0.019215 0.120193 -0.376808 -0.162275 0.000000 -0.027856 0.200590 0.414337 0.223344 0.000000 0.035335 -0.245418 0.300308 0.228630 0.000000 0.057064 -0.405216 0.144854 0.562318 0.000000 0.057064 -0.405216 -0.144854 -0.562318 0.000000 -0.042857 0.314525 -0.551383 -0.064895 0.000000 -0.042857 0.314525 0.551383 0.064895 0.000000 0.100301 0.100301 0.183159 0.183159 -0.268937 -0.268937 0.283726 0.283726 -0.277731 -0.277731 57.1 0 0.6966 -14.9194 -0.017574 0.112526 0.440231 -0.068637 0.000000 0.016932 -0.123082 0.352166 -0.099071 0.000000 -0.013757 0.103407 0.440994 -0.090178 0.000000 -0.017574 0.112526 -0.440231 0.068637 0.000000 0.016932 -0.123082 -0.352166 0.099071 0.000000 -0.013757 0.103407 -0.440994 0.090178 0.000000 -0.031148 0.254201 0.677891 -0.115071 0.000000 -0.031148 0.254201 -0.677891 0.115071 0.000000 0.043061 -0.329693 0.137856 -0.593783 0.000000 0.043061 -0.329693 -0.137856 0.593783 0.000000 0.256073 0.256073 0.039534 0.039534 -0.129002 -0.129002 0.120081 0.120081 -0.296794 -0.296794 58.1 0 0.7425 -15.1769 0.005838 -0.042463 0.119120 -0.519837 0.000000 -0.044701 0.334771 0.160487 -0.128910 0.000000 -0.031099 0.234161 -0.203159 -0.143047 0.000000 -0.005838 0.042463 0.119120 -0.519837 0.000000 0.044701 -0.334771 0.160487 -0.128910 0.000000 0.031099 -0.234161 -0.203159 -0.143047 0.000000 0.059016 -0.453413 -0.411430 0.648340 0.000000 -0.059016 0.453413 -0.411430 0.648340 0.000000 -0.070162 0.539154 -0.521057 0.390858 0.000000 0.070162 -0.539154 -0.521057 0.390858 0.000000 0.078754 -0.078754 -0.064482 0.064482 -0.197633 0.197633 -0.100290 0.100290 0.011990 -0.011990 59.1 0 0.8125 -16.2453 -0.002018 0.013742 -0.104176 0.738135 0.000000 0.010872 -0.081684 -0.552056 0.256350 0.000000 -0.010965 0.080510 -0.412452 -0.463432 0.000000 -0.002018 0.013742 0.104176 -0.738135 0.000000 0.010872 -0.081684 0.552056 -0.256350 0.000000 -0.010965 0.080510 0.412452 0.463432 0.000000 -0.026703 0.213905 0.260054 -0.443069 0.000000 -0.026703 0.213905 -0.260054 0.443069 0.000000 0.038812 -0.310253 0.295752 -0.242162 0.000000 0.038812 -0.310253 -0.295752 0.242162 0.000000 0.035005 0.035005 -0.009395 -0.009395 0.168328 0.168328 -0.050978 -0.050978 -0.022820 -0.022820 60.1 0 0.8307 -16.7781 0.047611 -0.364768 0.684763 0.148898 0.000000 -0.058529 0.438013 -0.229220 -0.591154 0.000000 0.058678 -0.440235 -0.429555 0.491514 0.000000 -0.047611 0.364768 0.684763 0.148898 0.000000 0.058529 -0.438013 -0.229220 -0.591154 0.000000 -0.058678 0.440235 -0.429555 0.491514 0.000000 0.020093 -0.140831 0.319391 0.062958 0.000000 -0.020093 0.140831 0.319391 0.062958 0.000000 0.001494 -0.020828 -0.050868 -0.176662 0.000000 -0.001494 0.020828 -0.050868 -0.176662 0.000000 0.281436 -0.281436 0.256375 -0.256375 -0.050324 0.050324 -0.062499 0.062499 0.143387 -0.143387 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.28 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 7 0.86 200 700 1000 1800 1801 2100 2101 OPTIONS GEOM BASIS GRID GRID RKS RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS INT CPU TIMES * 249.92 4.77 14.90 14.92 16.46 17.89 16.27 17.91 19.82 18.27 2.44 REAL TIME * 491.49 SEC DISK USED * 24.37 MB ********************************************************************************************************************************** KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF -382.04424555 -382.04424555 -382.04425103 -382.04427184 -382.04420046 -382.04411251 -382.04363066 -382.04202270 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/h2o_mp2.com0000664000175000017500000000050512106006171021250 0ustar noelnoel00000000000000***,h2o !A title r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf MP2 !second-order Moeller-Plesset perturbation theory cclib-1.1/data/Molpro/basicMolpro2006/h2o_ccd.out0000664000175000017500000003427312106006171021345 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,h2o r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf CCSD,nosingl !Coupled-Cluster without singles Variables initialized (517), CPU time= 0.01 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.07 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * h2o Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:38 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** SETTING R = 1.85000000 SETTING THETA = 104.00000000 Variable memory set to 200000000 words, buffer space 230000 words Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.127449274 2 H1 1.00 0.000000000 1.457819894 1.011524455 3 H2 1.00 0.000000000 -1.457819894 1.011524455 Bond lengths in Bohr (Angstrom) 1-2 1.850000000 1-3 1.850000000 (0.978977911) (0.978977911) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 24A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 8.99162654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 Eigenvalues of metric 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file ( 77.4%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 45150. Node maximum: 45150. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.17 0.06 REAL TIME * 0.26 SEC DISK USED * 6.80 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 Final occupancy: 5 !RHF STATE 1.1 ENERGY -76.024889896268 Nuclear energy 8.99162654 One-electron energy -122.78659651 Two-electron energy 37.77008007 Virial quotient -1.00152914 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.20 0.04 0.06 REAL TIME * 0.30 SEC DISK USED * 6.93 MB ********************************************************************************************************************************** Reading current basis input from record 610.1 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 Number of core orbitals: 1 ( 1 ) Number of closed-shell orbitals: 4 ( 4 ) Number of external orbitals: 19 ( 19 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 0 Number of N-2 electron functions: 10 Number of singly external CSFs: 0 Number of doubly external CSFs: 2926 Total number of CSFs: 2927 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW Reference energy: -76.02488990 MP2 singlet pair energy: -0.12676409 MP2 triplet pair energy: -0.07646511 MP2 correlation energy: -0.20322920 MP2 total energy: -76.22811910 SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22458510 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.05372859 -0.20801174 -76.23290164 -0.00478254 -0.00285907 0.00D+00 0.72D-03 0 0 0.02 2 1.05576379 -0.21065046 -76.23554036 -0.00263872 -0.00029162 0.00D+00 0.84D-04 0 0 0.03 3 1.05655187 -0.21148804 -76.23637793 -0.00083757 -0.00004748 0.00D+00 0.15D-04 1 1 0.04 4 1.05709555 -0.21199952 -76.23688941 -0.00051148 -0.00000068 0.00D+00 0.21D-06 2 2 0.04 5 1.05711945 -0.21200239 -76.23689229 -0.00000288 -0.00000001 0.00D+00 0.49D-08 3 3 0.05 6 1.05712092 -0.21200392 -76.23689381 -0.00000153 0.00000000 0.00D+00 0.20D-09 4 4 0.06 7 1.05712087 -0.21200392 -76.23689382 -0.00000001 0.00000000 0.00D+00 0.13D-10 5 5 0.07 Norm of t2 vector: 0.05712087 P-energy: -0.21200392 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 4 4 1 1 6 6 -0.05146584 RESULTS ======= CCD singlet pair energy -0.144155736302 CCD triplet pair energy -0.067848187808 Reference energy -76.024889896268 Correlation energy -0.212003924110 !CCD STATE 1.1 ENERGY -76.236893820378 Program statistics: Available memory in ccsd: 199999852 Min. memory needed in ccsd: 17080 Max. memory used in ccsd: 18366 Max. memory used in cckext: 48556 ( 7 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1380 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CCSD HF INT CPU TIMES * 0.30 0.09 0.04 0.06 REAL TIME * 0.41 SEC DISK USED * 7.71 MB ********************************************************************************************************************************** CCSD HF-SCF -76.23689382 -76.02488990 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_sphf.com0000664000175000017500000000243212106006171021576 0ustar noelnoel00000000000000***, divinylbenzene sp scf gprint,basis,orbital basis=sto-3g geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 hf orbprint,9999 {matrop load,s print,s} cclib-1.1/data/Molpro/basicMolpro2006/dvb_ir.out0000664000175000017500000064161212106006171021312 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***, divinylbenzene normal mode analysis basis=sto-3g geometry={angstrom; C,, 1.4163719978, 0.2355121874, 0.0000000000 C,, 0.4890015094, 1.3144209166, 0.0000000000 C,, -0.8947801234, 1.0867269771, 0.0000000000 C,, -1.4163720294, -0.2355123705, 0.0000000000 C,, -0.4890015794, -1.3144210102, 0.0000000000 C,, 0.8947802299, -1.0867270423, 0.0000000000 C,, 2.8841366364, 0.5340603619, 0.0000000000 C,, -2.8841366816, -0.5340602541, 0.0000000000 H,, 1.5818369242, -1.9427803982, 0.0000000000 H,, -1.5818369485, 1.9427802557, 0.0000000000 H,, 0.8701448970, 2.3449968145, 0.0000000000 H,, -0.8701450118, -2.3449968779, 0.0000000000 C,, 3.8854284299, -0.3632773132, 0.0000000000 C,, -3.8854283949, 0.3632775240, 0.0000000000 H,, 3.1308836661, 1.6066979605, 0.0000000000 H,, -3.1308838129, -1.6066978140, 0.0000000000 H,, -4.9342673261, 0.0437742937, 0.0000000000 H,, 4.9342673873, -0.0437741237, 0.0000000000 H,, -3.7106041810, 1.4455140984, 0.0000000000 H,, 3.7106044660, -1.4455139314, 0.0000000000 } ks,b3lyp; {freq;print,hessian} Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.07 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 8 Jun 2007 12:11:55 ********************************************************************************************************************************** LABEL * divinylbenzene normal mode analysis Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 11-Jun-07 TIME: 08:23:27 ********************************************************************************************************************************** Patch level: 92 ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 -2.676555004 -0.445053674 0.000000000 3 C 6.00 0.924078927 2.483895454 0.000000000 4 C 6.00 -0.924078927 -2.483895454 0.000000000 5 C 6.00 -1.690889354 2.053616273 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1-3 2.688502967 1-6 2.686054407 1-7 2.830468893 2-4 2.688502967 2-5 2.686054407 (1.422694604) (1.421398882) (1.497819742) (1.422694604) (1.421398882) 2- 8 2.830468893 3- 5 2.650131937 3-13 2.076427055 4- 6 2.650131937 4-14 2.076427055 (1.497819742) (1.402389528) (1.098797956) (1.402389528) (1.098797956) 5-12 2.074291088 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.097667651) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 3- 5 121.33655069 1- 3-13 119.02328488 1- 6- 4 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 4- 6 121.33655069 2- 4-14 119.02328488 2- 5- 3 120.87203890 2- 5-12 119.72189484 2- 8-10 126.63663867 2- 8-16 114.45211469 3- 1- 6 117.79141041 3- 1- 7 119.18324005 3- 5-12 119.40606626 4- 2- 5 117.79141041 4- 2- 8 119.18324005 4- 6-11 119.40606626 5- 2- 8 123.02534954 5- 3-13 119.64016443 6- 1- 7 123.02534954 6- 4-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 25Ag + 5Au + 25Bu + 5Bg ) NUMBER OF CORE ORBITALS: 10 ( 5Ag + 0Au + 5Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 50 ( 20Ag + 5Au + 20Bu + 5Bg ) NUCLEAR REPULSION ENERGY 445.81042271 Eigenvalues of metric 1 0.193E+00 0.216E+00 0.224E+00 0.283E+00 0.298E+00 0.314E+00 0.321E+00 0.343E+00 2 0.676E+00 0.773E+00 0.842E+00 0.122E+01 0.152E+01 3 0.182E+00 0.195E+00 0.249E+00 0.262E+00 0.291E+00 0.299E+00 0.321E+00 0.360E+00 4 0.598E+00 0.759E+00 0.109E+01 0.118E+01 0.134E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2.884 MB (compressed) written to integral file ( 54.2%) Node minimum: 2.884 MB, node maximum: 2.884 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 529115. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 529115 RECORD LENGTH: 524288 Memory used in sort: 1.09 MW SORT1 READ 610800. AND WROTE 513244. INTEGRALS IN 2 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.14 SEC SORT2 READ 513244. AND WROTE 529115. INTEGRALS IN 11 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.11 SEC Node minimum: 529115. Node maximum: 529115. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 4.26 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 1.72 1.62 REAL TIME * 1.84 SEC DISK USED * 13.44 MB ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 24610 points in CPU time 0.7 Computed new grid on record 1800.1 in CPU time 1.1 52932 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.40E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Density guess generated from atomic densities. Occupancy: 15 3 15 3 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS Generated new metagrid on record 1801.2 with target accuracy 1.0D-03 and 3965 points in CPU time 0.3 Computed new grid on record 1801.1 in CPU time 0.3 1 0.000D+00 0.000D+00 -384.34347664 1246.277744 0.000000 0.000000 0.000000 0 2 0.000D+00 0.492D-01 -382.04122722 1235.155857 0.000000 0.000000 0.000000 0 3 0.167D+00 0.734D-02 -382.04262173 1240.323068 0.000000 0.000000 0.000000 1 4 0.157D-01 0.625D-02 -381.36470495 1243.935937 0.000000 0.000000 0.000000 2 5 0.866D-01 0.113D-01 -382.05082328 1237.365883 0.000000 0.000000 0.000000 3 6 0.861D-01 0.176D-02 -382.05160415 1237.856555 0.000000 0.000000 0.000000 4 7 0.209D-02 0.627D-03 -381.37272790 1244.610215 0.000000 0.000000 0.000000 5 8 0.859D-01 0.914D-02 -381.37202816 1244.686218 0.000000 0.000000 0.000000 6 Selecting fine grid and restarting DIIS Use fine grid record 1800.2 for energy threshold 1.0D-06 9 0.230D-03 0.923D-02 -381.37535486 1244.379903 0.000000 0.000000 0.000000 7 10 0.117D-02 0.866D-02 -381.26895167 1231.738657 0.000000 0.000000 0.000000 1 11 0.391D-01 0.208D-01 -381.39254047 1240.819558 0.000000 0.000000 0.000000 2 12 0.327D-01 0.609D-02 -381.40018839 1238.906733 0.000000 0.000000 0.000000 3 13 0.930D-02 0.260D-02 -381.40189100 1239.837961 0.000000 0.000000 0.000000 4 14 0.282D-02 0.437D-03 -381.40193709 1239.851810 0.000000 0.000000 0.000000 5 15 0.108D-02 0.331D-03 -381.40196408 1239.863538 0.000000 0.000000 0.000000 6 16 0.525D-03 0.740D-04 -381.40196762 1239.860429 0.000000 0.000000 0.000000 7 17 0.220D-03 0.367D-04 -381.40196922 1239.867182 0.000000 0.000000 0.000000 8 18 0.205D-03 0.130D-04 -381.40196950 1239.869112 0.000000 0.000000 0.000000 9 19 0.109D-03 0.324D-05 -381.40196951 1239.868512 0.000000 0.000000 0.000000 8 20 0.160D-04 0.488D-06 -381.40196951 1239.868093 0.000000 0.000000 0.000000 7 21 0.225D-05 0.436D-06 -381.40196951 1239.868358 0.000000 0.000000 0.000000 8 22 0.197D-05 0.174D-06 -381.40196951 1239.868311 0.000000 0.000000 0.000000 8 23 0.605D-06 0.272D-07 -381.40196951 1239.868274 0.000000 0.000000 0.000000 0 Final occupancy: 15 3 14 3 !RKS STATE 1.1 ENERGY -381.401969506518 Nuclear energy 445.81042271 One-electron energy -1400.63074039 Two-electron energy 619.93413709 SCF exchange energy -54.98003878 Factor=0.2000 Density functional -46.51578891 B88=-55.29867220 DIRAC=-49.78218467 LYP= -2.30605754 VWN5= -4.47507130 Virial quotient -1.01312101 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.05 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 5 0.47 700 1000 1800 1801 2100 GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL KS INT CPU TIMES * 10.74 9.02 1.62 REAL TIME * 12.15 SEC DISK USED * 14.65 MB ********************************************************************************************************************************** Computing numerical hessian using default procedure for command KS-SCF *** Long output written to logfile /home_nfs1/langner/dvb_ir.com.log *** Symmetry elements for unique displacements: Z XY Using no symmetry Running default procedure: KS-SCF000 Recomputing wavefunction at reference geometry Numerically approximating hessian using central gradient differences Task list generated. Total number of displacements: 50 5 tasks completed, CPU= 264.89 sec, Elapsed= 311.05 sec 10 tasks completed, CPU= 525.01 sec, Elapsed= 622.58 sec 15 tasks completed, CPU= 788.42 sec, Elapsed= 937.20 sec 20 tasks completed, CPU= 1055.50 sec, Elapsed= 1242.38 sec 25 tasks completed, CPU= 1316.66 sec, Elapsed= 1541.88 sec 30 tasks completed, CPU= 1579.84 sec, Elapsed= 1843.84 sec 35 tasks completed, CPU= 1849.35 sec, Elapsed= 2154.09 sec 40 tasks completed, CPU= 2111.43 sec, Elapsed= 2468.50 sec 45 tasks completed, CPU= 2375.09 sec, Elapsed= 2771.39 sec 50 tasks completed, CPU= 2633.02 sec, Elapsed= 3078.80 sec Numerical KS-SCF000 hessian completed. CPU-time: 2633.02 sec, Elapsed: 3078.80 sec KS-SCF hessian saved to record 5300.2 FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR KS-SCF000 Permanent Dipole Moment [debye] 1- 3 0.000000 0.000000 0.000000 Dipole Moment Norm 0.0000000 [debye] Dipole Moment Derivatives [debye/ang] 1 2 3 4 5 6 7 8 1 0.8960758 -0.3473540 0.0000000 -0.8899980 0.3575054 0.0000000 -0.5513686 -0.5286447 2 -0.0043741 -0.7184876 0.0000000 0.3936619 0.1303774 0.0000000 -0.4744880 -0.1974274 3 0.0000000 0.0000000 0.1318460 0.0000000 0.0000000 -0.4360107 0.0000000 0.0000000 9 10 11 12 13 14 15 16 1 0.0000000 0.8960758 -0.3473540 0.0000000 -0.8899980 0.3575054 0.0000000 -0.5513686 2 0.0000000 -0.0043741 -0.7184876 0.0000000 0.3936619 0.1303774 0.0000000 -0.4744880 3 -0.3987249 0.0000000 0.0000000 0.1318460 0.0000000 0.0000000 -0.4360107 0.0000000 17 18 19 20 21 22 23 24 1 -0.5286447 0.0000000 0.9566177 1.6169704 0.0000000 0.9566177 1.6169704 0.0000000 2 -0.1974274 0.0000000 0.0891206 -0.0226520 0.0000000 0.0891206 -0.0226520 0.0000000 3 0.0000000 -0.3987249 0.0000000 0.0000000 -0.3782278 0.0000000 0.0000000 -0.3782278 25 26 27 28 29 30 31 32 1 0.1685736 0.0480818 0.0000000 0.1685736 0.0480818 0.0000000 0.1734457 -0.0922727 2 0.0532290 0.2986884 0.0000000 0.0532290 0.2986884 0.0000000 -0.0583932 0.2889642 3 0.0000000 0.0000000 0.3798360 0.0000000 0.0000000 0.3798360 0.0000000 0.0000000 33 34 35 36 37 38 39 40 1 0.0000000 0.1734457 -0.0922727 0.0000000 -1.2354635 -0.2683153 0.0000000 -1.2354635 2 0.0000000 -0.0583932 0.2889642 0.0000000 0.2152172 -0.1823856 0.0000000 0.2152172 3 0.3726505 0.0000000 0.0000000 0.3726505 0.0000000 0.0000000 -0.9818115 0.0000000 41 42 43 44 45 46 47 48 1 -0.2683153 0.0000000 -0.1464464 -0.3125866 0.0000000 -0.1464464 -0.3125866 0.0000000 2 -0.1823856 0.0000000 0.0929990 0.0981583 0.0000000 0.0929990 0.0981583 0.0000000 3 0.0000000 -0.9818115 0.0000000 0.0000000 0.3852943 0.0000000 0.0000000 0.3852943 49 50 51 52 53 54 55 56 1 0.5523205 0.2681797 0.0000000 0.5523205 0.2681797 0.0000000 0.0762975 -0.7463948 2 -0.2079313 0.1270462 0.0000000 -0.2079313 0.1270462 0.0000000 -0.0963157 0.1787968 3 0.0000000 0.0000000 0.4522796 0.0000000 0.0000000 0.4522796 0.0000000 0.0000000 57 58 59 60 1 0.0000000 0.0762975 -0.7463948 0.0000000 2 0.0000000 -0.0963157 0.1787968 0.0000000 3 0.4727320 0.0000000 0.0000000 0.4727320 Projecting out rotations and translations Force Constants (Second Derivatives of the Energy) in [a.u.] CX1 CY1 CZ1 CX2 CY2 CX1 0.7057663 CY1 0.0039020 0.7253286 CZ1 0.0000000 0.0000000 0.1578653 CX2 -0.2089598 0.0528992 0.0000000 0.7582163 CY2 0.1379167 -0.2647616 0.0000000 0.0558983 0.8220091 CZ2 0.0000000 0.0000000 -0.0665729 0.0000000 0.0000000 CX3 -0.0549474 0.0803818 0.0000000 -0.3781374 -0.0885771 CY3 0.0102261 0.0611284 0.0000000 0.0140633 -0.1539436 CZ3 0.0000000 0.0000000 0.0070096 0.0000000 0.0000000 CX4 0.0104055 0.0157767 0.0000000 -0.0159636 -0.0369885 CY4 0.0157767 -0.0839335 0.0000000 -0.1087639 0.0211223 CZ4 0.0000000 0.0000000 -0.0089530 0.0000000 0.0000000 CX5 -0.0159636 -0.1087639 0.0000000 -0.0767087 0.0271332 CY5 -0.0369885 0.0211223 0.0000000 0.0271332 -0.0082654 CZ5 0.0000000 0.0000000 0.0069209 0.0000000 0.0000000 CX6 -0.1549948 -0.0166966 0.0000000 0.0749352 -0.0059304 CY6 -0.0976138 -0.3190822 0.0000000 0.0531619 -0.0599528 CZ6 0.0000000 0.0000000 -0.0674463 0.0000000 0.0000000 CX7 -0.2373711 -0.0267874 0.0000000 -0.0446570 0.0064197 CY7 -0.0563065 -0.1235868 0.0000000 0.0317474 0.0064530 CZ7 0.0000000 0.0000000 -0.0633588 0.0000000 0.0000000 CX8 -0.0060774 -0.0002856 0.0000000 0.0101242 -0.0016721 CY8 0.0015401 -0.0002460 0.0000000 -0.0008842 -0.0064276 CZ8 0.0000000 0.0000000 -0.0010001 0.0000000 0.0000000 HX9 0.0127642 -0.0140889 0.0000000 -0.0015318 -0.0025785 HY9 0.0223057 -0.0148235 0.0000000 -0.0040933 -0.0036961 HZ9 0.0000000 0.0000000 0.0027577 0.0000000 0.0000000 HX10 -0.0040205 -0.0033596 0.0000000 -0.0135978 0.0284941 HY10 -0.0018136 0.0001656 0.0000000 -0.0112504 0.0089981 HZ10 0.0000000 0.0000000 0.0088397 0.0000000 0.0000000 HX11 0.0099946 0.0235058 0.0000000 -0.1063055 -0.1102644 HY11 -0.0134258 -0.0147105 0.0000000 -0.1100584 -0.3655602 HZ11 0.0000000 0.0000000 0.0024526 0.0000000 0.0000000 HX12 -0.0052467 0.0015064 0.0000000 -0.0005038 0.0006119 HY12 0.0000391 0.0012158 0.0000000 0.0007808 0.0010606 HZ12 0.0000000 0.0000000 0.0088014 0.0000000 0.0000000 CX13 -0.0483743 0.0216858 0.0000000 0.0027940 -0.0069918 CY13 0.0129923 0.0173347 0.0000000 -0.0070706 0.0010188 CZ13 0.0000000 0.0000000 0.0054707 0.0000000 0.0000000 CX14 0.0018536 0.0008032 0.0000000 -0.0016517 0.0013970 CY14 -0.0019589 0.0000753 0.0000000 0.0029288 -0.0006421 CZ14 0.0000000 0.0000000 -0.0000458 0.0000000 0.0000000 HX15 -0.0067452 -0.0317923 0.0000000 0.0018104 -0.0021218 HY15 0.0036825 -0.0025228 0.0000000 0.0025818 0.0014939 HZ15 0.0000000 0.0000000 0.0023472 0.0000000 0.0000000 HX16 0.0001704 0.0000209 0.0000000 0.0003160 -0.0017228 HY16 0.0000597 0.0001619 0.0000000 0.0001818 -0.0001673 HZ16 0.0000000 0.0000000 0.0001169 0.0000000 0.0000000 HX17 0.0001220 0.0001641 0.0000000 0.0000122 -0.0002312 HY17 -0.0000658 0.0000500 0.0000000 0.0000031 0.0001961 HZ17 0.0000000 0.0000000 0.0001521 0.0000000 0.0000000 HX18 -0.0000404 0.0027668 0.0000000 -0.0004002 -0.0004951 HY18 0.0012583 -0.0033433 0.0000000 0.0009229 0.0007968 HZ18 0.0000000 0.0000000 0.0129280 0.0000000 0.0000000 HX19 -0.0000598 0.0001007 0.0000000 0.0000806 -0.0002003 HY19 -0.0001162 -0.0001223 0.0000000 -0.0000019 0.0003663 HZ19 0.0000000 0.0000000 -0.0000763 0.0000000 0.0000000 HX20 0.0017243 -0.0017391 0.0000000 0.0001283 -0.0000968 HY20 -0.0014102 0.0005501 0.0000000 -0.0001797 -0.0000982 HZ20 0.0000000 0.0000000 -0.0082088 0.0000000 0.0000000 CZ2 CX3 CY3 CZ3 CX4 CZ2 0.1411973 CX3 0.0000000 0.7966819 CY3 0.0000000 -0.0661120 0.7845262 CZ3 -0.0623986 0.0000000 0.0000000 0.1410944 CX4 0.0000000 -0.1549948 -0.0976138 0.0000000 0.7057663 CY4 0.0000000 -0.0166966 -0.3190822 0.0000000 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0.0000000 0.0000000 0.0000000 0.0000000 13 -0.0454353 -0.0439823 -0.0000832 0.0002374 14 -0.0952859 -0.0957969 0.0000877 0.0003208 15 0.0000000 0.0000000 0.0000000 0.0000000 16 0.1196903 0.1200550 0.0008528 -0.0011748 17 -0.1394977 -0.1411227 -0.0010693 0.0013683 18 0.0000000 0.0000000 0.0000000 0.0000000 19 0.0003364 -0.0001382 -0.0023196 0.0023142 20 -0.0002930 -0.0024434 -0.0112228 0.0112502 21 0.0000000 0.0000000 0.0000000 0.0000000 22 0.0003364 0.0001382 -0.0023196 -0.0023142 23 -0.0002930 0.0024434 -0.0112228 -0.0112502 24 0.0000000 0.0000000 0.0000000 0.0000000 25 -0.3710983 -0.3720553 -0.0033789 0.0042310 26 0.4582436 0.4599260 0.0048191 -0.0058225 27 0.0000000 0.0000000 0.0000000 0.0000000 28 -0.3710983 0.3720553 -0.0033789 -0.0042310 29 0.4582436 -0.4599260 0.0048191 0.0058225 30 0.0000000 0.0000000 0.0000000 0.0000000 31 0.1145531 -0.1125387 -0.0000365 0.0002597 32 0.3064676 -0.3027811 0.0002336 0.0005988 33 0.0000000 0.0000000 0.0000000 0.0000000 34 0.1145531 0.1125387 -0.0000365 -0.0002597 35 0.3064676 0.3027811 0.0002336 -0.0005988 36 0.0000000 0.0000000 0.0000000 0.0000000 37 0.0034812 0.0033600 -0.1530946 0.1530915 38 0.0004443 0.0009782 -0.1739094 0.1738719 39 0.0000000 0.0000000 0.0000000 0.0000000 40 0.0034812 -0.0033600 -0.1530946 -0.1530915 41 0.0004443 -0.0009782 -0.1739094 -0.1738719 42 0.0000000 0.0000000 0.0000000 0.0000000 43 -0.0006711 -0.0002939 0.0066895 -0.0067047 44 -0.0018178 0.0055572 0.0373734 -0.0374618 45 0.0000000 0.0000000 0.0000000 0.0000000 46 -0.0006711 0.0002939 0.0066895 0.0067047 47 -0.0018178 -0.0055572 0.0373734 0.0374618 48 0.0000000 0.0000000 0.0000000 0.0000000 49 -0.0101645 0.0110031 0.4520270 0.4520498 50 -0.0031153 0.0031035 0.1369277 0.1369315 51 0.0000000 0.0000000 0.0000000 0.0000000 52 -0.0101645 -0.0110031 0.4520270 -0.4520498 53 -0.0031153 -0.0031035 0.1369277 -0.1369315 54 0.0000000 0.0000000 0.0000000 0.0000000 55 0.0003558 -0.0000464 0.0747078 0.0746966 56 0.0041002 -0.0021551 0.4648094 0.4647744 57 0.0000000 0.0000000 0.0000000 0.0000000 58 0.0003558 0.0000464 0.0747078 -0.0746966 59 0.0041002 0.0021551 0.4648094 -0.4647744 60 0.0000000 0.0000000 0.0000000 0.0000000 Low Vibration Wavenumber Nr [1/cm] 1 0.00 2 0.00 3 0.00 4 0.00 5 0.00 6 0.00 7 50.28 8 83.62 Vibration Wavenumber Nr [1/cm] 1 151.81 2 190.88 3 271.17 4 299.59 5 407.86 6 423.63 7 467.76 8 491.56 9 585.60 10 656.21 11 673.66 12 705.46 13 740.44 14 809.63 15 864.02 16 893.30 17 895.90 18 978.51 19 978.66 20 1017.74 21 1036.25 22 1073.12 23 1108.81 24 1108.97 25 1115.01 26 1124.25 27 1206.12 28 1262.73 29 1284.79 30 1297.25 31 1351.31 32 1401.23 33 1432.80 34 1437.02 35 1515.67 36 1576.70 37 1587.05 38 1640.49 39 1691.57 40 1739.33 41 1819.66 42 1820.94 43 3395.37 44 3396.12 45 3435.25 46 3435.29 47 3444.72 48 3448.17 49 3464.62 50 3467.52 51 3546.79 52 3546.80 FREQUENCIES * CALCULATION OF NORMAL MODES FOR KS-SCF000 Atomic Coordinates Nr Atom Charge X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 H 1.00 2.989238368 -3.671322474 0.000000000 10 H 1.00 -2.989238368 3.671322474 0.000000000 11 H 1.00 1.644335534 4.431401483 0.000000000 12 H 1.00 -1.644335534 -4.431401483 0.000000000 13 C 6.00 7.342395048 -0.686494779 0.000000000 14 C 6.00 -7.342395048 0.686494779 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Frequencies dumped to record 5400.2 Normal Modes 1 Au 2 Bu 3 Ag 4 Bg 5 Ag Wavenumbers [cm-1] 151.81 190.88 271.17 299.59 407.86 Intensities [km/mol] 0.33 0.28 0.00 0.00 0.00 Intensities [relative] 0.34 0.28 0.00 0.00 0.00 CX1 0.00000 -0.01009 0.02577 0.00000 0.06008 CY1 0.00000 -0.05723 -0.06696 0.00000 0.06349 CZ1 -0.02021 0.00000 0.00000 0.11848 0.00000 CX2 0.00000 -0.01344 0.05582 0.00000 -0.02513 CY2 0.00000 -0.06288 -0.03618 0.00000 0.00349 CZ2 -0.05565 0.00000 0.00000 0.07815 0.00000 CX3 0.00000 -0.00618 0.03761 0.00000 -0.03007 CY3 0.00000 -0.06179 0.04442 0.00000 -0.07109 CZ3 -0.06489 0.00000 0.00000 -0.06393 0.00000 CX4 0.00000 -0.01009 -0.02577 0.00000 -0.06008 CY4 0.00000 -0.05723 0.06696 0.00000 -0.06349 CZ4 -0.02021 0.00000 0.00000 -0.11848 0.00000 CX5 0.00000 -0.01344 -0.05582 0.00000 0.02513 CY5 0.00000 -0.06288 0.03618 0.00000 -0.00349 CZ5 -0.05565 0.00000 0.00000 -0.07815 0.00000 CX6 0.00000 -0.00618 -0.03761 0.00000 0.03007 CY6 0.00000 -0.06179 -0.04442 0.00000 0.07109 CZ6 -0.06489 0.00000 0.00000 0.06393 0.00000 CX7 0.00000 -0.02831 0.02614 0.00000 0.10951 CY7 0.00000 0.03237 -0.02903 0.00000 -0.00305 CZ7 0.12601 0.00000 0.00000 -0.03580 0.00000 CX8 0.00000 -0.02831 -0.02614 0.00000 -0.10951 CY8 0.00000 0.03237 0.02903 0.00000 0.00305 CZ8 0.12601 0.00000 0.00000 0.03580 0.00000 HX9 0.00000 -0.00247 -0.08240 0.00000 0.03548 HY9 0.00000 -0.06033 -0.08234 0.00000 0.07459 HZ9 -0.05747 0.00000 0.00000 0.08326 0.00000 HX10 0.00000 -0.00247 0.08240 0.00000 -0.03548 HY10 0.00000 -0.06033 0.08234 0.00000 -0.07459 HZ10 -0.05747 0.00000 0.00000 -0.08326 0.00000 HX11 0.00000 -0.01375 0.10386 0.00000 -0.11784 HY11 0.00000 -0.06330 -0.05370 0.00000 0.03916 HZ11 -0.04308 0.00000 0.00000 0.11922 0.00000 HX12 0.00000 -0.01375 -0.10386 0.00000 0.11784 HY12 0.00000 -0.06330 0.05370 0.00000 -0.03916 HZ12 -0.04308 0.00000 0.00000 -0.11922 0.00000 CX13 0.00000 0.05471 0.11322 0.00000 0.08916 CY13 0.00000 0.12705 0.06661 0.00000 -0.04037 CZ13 0.00212 0.00000 0.00000 -0.02061 0.00000 CX14 0.00000 0.05471 -0.11322 0.00000 -0.08916 CY14 0.00000 0.12705 -0.06661 0.00000 0.04037 CZ14 0.00212 0.00000 0.00000 0.02061 0.00000 HX15 0.00000 -0.11644 -0.04491 0.00000 0.16202 HY15 0.00000 0.05289 -0.01198 0.00000 -0.01326 HZ15 0.35703 0.00000 0.00000 -0.25811 0.00000 HX16 0.00000 -0.11644 0.04491 0.00000 -0.16202 HY16 0.00000 0.05289 0.01198 0.00000 0.01326 HZ16 0.35703 0.00000 0.00000 0.25811 0.00000 HX17 0.00000 0.02440 -0.07957 0.00000 -0.09900 HY17 0.00000 0.22673 -0.17908 0.00000 0.06827 HZ17 0.14258 0.00000 0.00000 0.23481 0.00000 HX18 0.00000 0.02440 0.07957 0.00000 0.09900 HY18 0.00000 0.22673 0.17908 0.00000 -0.06827 HZ18 0.14258 0.00000 0.00000 -0.23481 0.00000 HX19 0.00000 0.14780 -0.21820 0.00000 -0.06800 HY19 0.00000 0.11176 -0.04885 0.00000 0.03788 HZ19 -0.24880 0.00000 0.00000 -0.20997 0.00000 HX20 0.00000 0.14780 0.21820 0.00000 0.06800 HY20 0.00000 0.11176 0.04885 0.00000 -0.03788 HZ20 -0.24880 0.00000 0.00000 0.20997 0.00000 6 Au 7 Au 8 Bu 9 Ag 10 Bg Wavenumbers [cm-1] 423.63 467.76 491.56 585.60 656.21 Intensities [km/mol] 0.11 5.74 2.00 0.00 0.00 Intensities [relative] 0.11 5.84 2.03 0.00 0.00 CX1 0.00000 0.00000 -0.03348 0.07031 0.00000 CY1 0.00000 0.00000 0.02184 -0.03676 0.00000 CZ1 -0.01121 0.13180 0.00000 0.00000 0.02660 CX2 0.00000 0.00000 -0.04934 0.03541 0.00000 CY2 0.00000 0.00000 0.04017 -0.08161 0.00000 CZ2 -0.12077 -0.06230 0.00000 0.00000 -0.08218 CX3 0.00000 0.00000 -0.05852 0.00989 0.00000 CY3 0.00000 0.00000 0.04177 0.01283 0.00000 CZ3 0.12499 -0.03995 0.00000 0.00000 0.07897 CX4 0.00000 0.00000 -0.03348 -0.07031 0.00000 CY4 0.00000 0.00000 0.02184 0.03676 0.00000 CZ4 -0.01121 0.13180 0.00000 0.00000 -0.02660 CX5 0.00000 0.00000 -0.04934 -0.03541 0.00000 CY5 0.00000 0.00000 0.04017 0.08161 0.00000 CZ5 -0.12077 -0.06230 0.00000 0.00000 0.08218 CX6 0.00000 0.00000 -0.05852 -0.00989 0.00000 CY6 0.00000 0.00000 0.04177 -0.01283 0.00000 CZ6 0.12499 -0.03995 0.00000 0.00000 -0.07897 CX7 0.00000 0.00000 0.01544 0.05592 0.00000 CY7 0.00000 0.00000 -0.09624 0.10296 0.00000 CZ7 0.00264 0.04307 0.00000 0.00000 0.09668 CX8 0.00000 0.00000 0.01544 -0.05592 0.00000 CY8 0.00000 0.00000 -0.09624 -0.10296 0.00000 CZ8 0.00264 0.04307 0.00000 0.00000 -0.09668 HX9 0.00000 0.00000 -0.05732 -0.10844 0.00000 HY9 0.00000 0.00000 0.04324 -0.09322 0.00000 HZ9 0.28148 -0.18931 0.00000 0.00000 -0.13329 HX10 0.00000 0.00000 -0.05732 0.10844 0.00000 HY10 0.00000 0.00000 0.04324 0.09322 0.00000 HZ10 0.28148 -0.18931 0.00000 0.00000 0.13329 HX11 0.00000 0.00000 -0.05651 0.04690 0.00000 HY11 0.00000 0.00000 0.04462 -0.08667 0.00000 HZ11 -0.23139 -0.22720 0.00000 0.00000 -0.11215 HX12 0.00000 0.00000 -0.05651 -0.04690 0.00000 HY12 0.00000 0.00000 0.04462 0.08667 0.00000 HZ12 -0.23139 -0.22720 0.00000 0.00000 0.11215 CX13 0.00000 0.00000 0.10582 -0.03766 0.00000 CY13 0.00000 0.00000 -0.01529 0.01066 0.00000 CZ13 -0.00078 -0.01863 0.00000 0.00000 -0.01629 CX14 0.00000 0.00000 0.10582 0.03766 0.00000 CY14 0.00000 0.00000 -0.01529 -0.01066 0.00000 CZ14 -0.00078 -0.01863 0.00000 0.00000 0.01629 HX15 0.00000 0.00000 0.02691 0.03564 0.00000 HY15 0.00000 0.00000 -0.09695 0.10759 0.00000 HZ15 0.01441 -0.13530 0.00000 0.00000 -0.12766 HX16 0.00000 0.00000 0.02691 -0.03564 0.00000 HY16 0.00000 0.00000 -0.09695 -0.10759 0.00000 HZ16 0.01441 -0.13530 0.00000 0.00000 0.12766 HX17 0.00000 0.00000 0.05932 -0.02304 0.00000 HY17 0.00000 0.00000 0.14402 0.19226 0.00000 HZ17 0.02598 -0.25503 0.00000 0.00000 0.35761 HX18 0.00000 0.00000 0.05932 0.02304 0.00000 HY18 0.00000 0.00000 0.14402 -0.19226 0.00000 HZ18 0.02598 -0.25503 0.00000 0.00000 -0.35761 HX19 0.00000 0.00000 0.26687 0.24356 0.00000 HY19 0.00000 0.00000 -0.04268 -0.04414 0.00000 HZ19 -0.02928 0.16349 0.00000 0.00000 -0.20918 HX20 0.00000 0.00000 0.26687 -0.24356 0.00000 HY20 0.00000 0.00000 -0.04268 0.04414 0.00000 HZ20 -0.02928 0.16349 0.00000 0.00000 0.20918 11 Ag 12 Au 13 Bu 14 Bg 15 Ag Wavenumbers [cm-1] 673.66 705.46 740.44 809.63 864.02 Intensities [km/mol] 0.00 0.51 4.99 0.00 0.00 Intensities [relative] 0.00 0.52 5.08 0.00 0.00 CX1 0.00199 0.00000 0.01144 0.00000 -0.03463 CY1 0.03997 0.00000 0.00207 0.00000 -0.00694 CZ1 0.00000 0.06922 0.00000 0.14270 0.00000 CX2 0.09911 0.00000 -0.07444 0.00000 0.00307 CY2 0.08662 0.00000 -0.03906 0.00000 0.11623 CZ2 0.00000 0.01300 0.00000 -0.05829 0.00000 CX3 0.12275 0.00000 -0.07241 0.00000 -0.03371 CY3 -0.06254 0.00000 -0.01465 0.00000 0.11753 CZ3 0.00000 0.01698 0.00000 0.05729 0.00000 CX4 -0.00199 0.00000 0.01144 0.00000 0.03463 CY4 -0.03997 0.00000 0.00207 0.00000 0.00694 CZ4 0.00000 0.06922 0.00000 -0.14270 0.00000 CX5 -0.09911 0.00000 -0.07444 0.00000 -0.00307 CY5 -0.08662 0.00000 -0.03906 0.00000 -0.11623 CZ5 0.00000 0.01300 0.00000 0.05829 0.00000 CX6 -0.12275 0.00000 -0.07241 0.00000 0.03371 CY6 0.06254 0.00000 -0.01465 0.00000 -0.11753 CZ6 0.00000 0.01698 0.00000 -0.05729 0.00000 CX7 0.00537 0.00000 0.10295 0.00000 0.05312 CY7 0.02315 0.00000 0.07512 0.00000 0.03970 CZ7 0.00000 -0.09518 0.00000 -0.06731 0.00000 CX8 -0.00537 0.00000 0.10295 0.00000 -0.05312 CY8 -0.02315 0.00000 0.07512 0.00000 -0.03970 CZ8 0.00000 -0.09518 0.00000 0.06731 0.00000 HX9 -0.09759 0.00000 -0.11153 0.00000 0.09734 HY9 0.08317 0.00000 -0.04912 0.00000 -0.07584 HZ9 0.00000 -0.25300 0.00000 -0.15333 0.00000 HX10 0.09759 0.00000 -0.11153 0.00000 -0.09734 HY10 -0.08317 0.00000 -0.04912 0.00000 0.07584 HZ10 0.00000 -0.25300 0.00000 0.15333 0.00000 HX11 0.05713 0.00000 -0.12645 0.00000 0.09960 HY11 0.10272 0.00000 -0.01981 0.00000 0.08807 HZ11 0.00000 -0.25688 0.00000 -0.15690 0.00000 HX12 -0.05713 0.00000 -0.12645 0.00000 -0.09960 HY12 -0.10272 0.00000 -0.01981 0.00000 -0.08807 HZ12 0.00000 -0.25688 0.00000 0.15690 0.00000 CX13 -0.01003 0.00000 0.04591 0.00000 0.03305 CY13 0.01491 0.00000 -0.00835 0.00000 -0.00211 CZ13 0.00000 0.01422 0.00000 0.00632 0.00000 CX14 0.01003 0.00000 0.04591 0.00000 -0.03305 CY14 -0.01491 0.00000 -0.00835 0.00000 0.00211 CZ14 0.00000 0.01422 0.00000 -0.00632 0.00000 HX15 0.00136 0.00000 0.11066 0.00000 0.05825 HY15 0.02401 0.00000 0.07776 0.00000 0.04222 HZ15 0.00000 0.14583 0.00000 0.08572 0.00000 HX16 -0.00136 0.00000 0.11066 0.00000 -0.05825 HY16 -0.02401 0.00000 0.07776 0.00000 -0.04222 HZ16 0.00000 0.14583 0.00000 -0.08572 0.00000 HX17 0.00047 0.00000 0.10889 0.00000 -0.07987 HY17 0.01746 0.00000 -0.20931 0.00000 0.15148 HZ17 0.00000 0.35717 0.00000 -0.22418 0.00000 HX18 -0.00047 0.00000 0.10889 0.00000 0.07987 HY18 -0.01746 0.00000 -0.20931 0.00000 -0.15148 HZ18 0.00000 0.35717 0.00000 0.22418 0.00000 HX19 0.04714 0.00000 -0.14191 0.00000 0.09372 HY19 -0.02080 0.00000 0.02011 0.00000 -0.01734 HZ19 0.00000 -0.21053 0.00000 0.11658 0.00000 HX20 -0.04714 0.00000 -0.14191 0.00000 -0.09372 HY20 0.02080 0.00000 0.02011 0.00000 0.01734 HZ20 0.00000 -0.21053 0.00000 -0.11658 0.00000 16 Bg 17 Au 18 Bg 19 Au 20 Bg Wavenumbers [cm-1] 893.30 895.90 978.51 978.66 1017.74 Intensities [km/mol] 0.00 26.40 0.00 36.30 0.00 Intensities [relative] 0.00 26.87 0.00 36.95 0.00 CX1 0.00000 0.00000 0.00000 0.00000 0.00000 CY1 0.00000 0.00000 0.00000 0.00000 0.00000 CZ1 0.00128 0.09596 0.00319 -0.00498 0.01782 CX2 0.00000 0.00000 0.00000 0.00000 0.00000 CY2 0.00000 0.00000 0.00000 0.00000 0.00000 CZ2 0.06394 -0.05629 0.00138 0.00068 -0.06680 CX3 0.00000 0.00000 0.00000 0.00000 0.00000 CY3 0.00000 0.00000 0.00000 0.00000 0.00000 CZ3 0.06999 -0.06216 -0.00113 0.00315 0.06470 CX4 0.00000 0.00000 0.00000 0.00000 0.00000 CY4 0.00000 0.00000 0.00000 0.00000 0.00000 CZ4 -0.00128 0.09596 -0.00319 -0.00498 -0.01782 CX5 0.00000 0.00000 0.00000 0.00000 0.00000 CY5 0.00000 0.00000 0.00000 0.00000 0.00000 CZ5 -0.06394 -0.05629 -0.00138 0.00068 0.06680 CX6 0.00000 0.00000 0.00000 0.00000 0.00000 CY6 0.00000 0.00000 0.00000 0.00000 0.00000 CZ6 -0.06999 -0.06216 0.00113 0.00315 -0.06470 CX7 0.00000 0.00000 0.00000 0.00000 0.00000 CY7 0.00000 0.00000 0.00000 0.00000 0.00000 CZ7 -0.00029 -0.04763 -0.03505 0.03591 -0.01024 CX8 0.00000 0.00000 0.00000 0.00000 0.00000 CY8 0.00000 0.00000 0.00000 0.00000 0.00000 CZ8 0.00029 -0.04763 0.03505 0.03591 0.01024 HX9 0.00000 0.00000 0.00000 0.00000 0.00000 HY9 0.00000 0.00000 0.00000 0.00000 0.00000 HZ9 0.44875 0.35812 -0.01283 -0.01697 0.42816 HX10 0.00000 0.00000 0.00000 0.00000 0.00000 HY10 0.00000 0.00000 0.00000 0.00000 0.00000 HZ10 -0.44875 0.35812 0.01283 -0.01697 -0.42816 HX11 0.00000 0.00000 0.00000 0.00000 0.00000 HY11 0.00000 0.00000 0.00000 0.00000 0.00000 HZ11 -0.43258 0.34906 -0.00989 -0.00061 0.45019 HX12 0.00000 0.00000 0.00000 0.00000 0.00000 HY12 0.00000 0.00000 0.00000 0.00000 0.00000 HZ12 0.43258 0.34906 0.00989 -0.00061 -0.45019 CX13 0.00000 0.00000 0.00000 0.00000 0.00000 CY13 0.00000 0.00000 0.00000 0.00000 0.00000 CZ13 0.00098 0.00095 0.10283 -0.10292 0.00277 CX14 0.00000 0.00000 0.00000 0.00000 0.00000 CY14 0.00000 0.00000 0.00000 0.00000 0.00000 CZ14 -0.00098 0.00095 -0.10283 -0.10292 -0.00277 HX15 0.00000 0.00000 0.00000 0.00000 0.00000 HY15 0.00000 0.00000 0.00000 0.00000 0.00000 HZ15 0.00064 0.02756 0.01114 -0.01106 -0.02010 HX16 0.00000 0.00000 0.00000 0.00000 0.00000 HY16 0.00000 0.00000 0.00000 0.00000 0.00000 HZ16 -0.00064 0.02756 -0.01114 -0.01106 0.02010 HX17 0.00000 0.00000 0.00000 0.00000 0.00000 HY17 0.00000 0.00000 0.00000 0.00000 0.00000 HZ17 0.01465 0.14636 0.41739 0.41525 -0.02265 HX18 0.00000 0.00000 0.00000 0.00000 0.00000 HY18 0.00000 0.00000 0.00000 0.00000 0.00000 HZ18 -0.01465 0.14636 -0.41739 0.41525 0.02265 HX19 0.00000 0.00000 0.00000 0.00000 0.00000 HY19 0.00000 0.00000 0.00000 0.00000 0.00000 HZ19 -0.01441 -0.05675 0.42502 0.42567 0.03117 HX20 0.00000 0.00000 0.00000 0.00000 0.00000 HY20 0.00000 0.00000 0.00000 0.00000 0.00000 HZ20 0.01441 -0.05675 -0.42502 0.42567 -0.03117 21 Au 22 Bu 23 Au 24 Bg 25 Bu Wavenumbers [cm-1] 1036.25 1073.12 1108.81 1108.97 1115.01 Intensities [km/mol] 0.00 0.38 13.03 0.00 8.09 Intensities [relative] 0.00 0.39 13.26 0.00 8.23 CX1 0.00000 -0.02524 0.00000 0.00000 0.02503 CY1 0.00000 -0.00763 0.00000 0.00000 0.04936 CZ1 0.00066 0.00000 -0.00062 -0.00167 0.00000 CX2 0.00000 -0.00012 0.00000 0.00000 -0.01951 CY2 0.00000 0.12335 0.00000 0.00000 -0.02363 CZ2 -0.07529 0.00000 -0.00356 -0.00292 0.00000 CX3 0.00000 0.03517 0.00000 0.00000 0.00762 CY3 0.00000 -0.11111 0.00000 0.00000 -0.04643 CZ3 0.07355 0.00000 0.00358 -0.00250 0.00000 CX4 0.00000 -0.02524 0.00000 0.00000 0.02503 CY4 0.00000 -0.00763 0.00000 0.00000 0.04936 CZ4 0.00066 0.00000 -0.00062 0.00167 0.00000 CX5 0.00000 -0.00012 0.00000 0.00000 -0.01951 CY5 0.00000 0.12335 0.00000 0.00000 -0.02363 CZ5 -0.07529 0.00000 -0.00356 0.00292 0.00000 CX6 0.00000 0.03517 0.00000 0.00000 0.00762 CY6 0.00000 -0.11111 0.00000 0.00000 -0.04643 CZ6 0.07355 0.00000 0.00358 0.00250 0.00000 CX7 0.00000 -0.00029 0.00000 0.00000 0.02555 CY7 0.00000 -0.00165 0.00000 0.00000 0.04096 CZ7 0.00020 0.00000 -0.05879 -0.05936 0.00000 CX8 0.00000 -0.00029 0.00000 0.00000 0.02555 CY8 0.00000 -0.00165 0.00000 0.00000 0.04096 CZ8 0.00020 0.00000 -0.05879 0.05936 0.00000 HX9 0.00000 -0.11537 0.00000 0.00000 0.02002 HY9 0.00000 -0.23899 0.00000 0.00000 -0.04334 HZ9 -0.41724 0.00000 0.00048 0.01585 0.00000 HX10 0.00000 -0.11537 0.00000 0.00000 0.02002 HY10 0.00000 -0.23899 0.00000 0.00000 -0.04334 HZ10 -0.41724 0.00000 0.00048 -0.01585 0.00000 HX11 0.00000 -0.16104 0.00000 0.00000 -0.18770 HY11 0.00000 0.18890 0.00000 0.00000 0.03497 HZ11 0.43541 0.00000 0.00791 0.02577 0.00000 HX12 0.00000 -0.16104 0.00000 0.00000 -0.18770 HY12 0.00000 0.18890 0.00000 0.00000 0.03497 HZ12 0.43541 0.00000 0.00791 -0.02577 0.00000 CX13 0.00000 0.01596 0.00000 0.00000 -0.05766 CY13 0.00000 0.00540 0.00000 0.00000 -0.03772 CZ13 0.00144 0.00000 0.00522 0.00531 0.00000 CX14 0.00000 0.01596 0.00000 0.00000 -0.05766 CY14 0.00000 0.00540 0.00000 0.00000 -0.03772 CZ14 0.00144 0.00000 0.00522 -0.00531 0.00000 HX15 0.00000 -0.01632 0.00000 0.00000 0.28191 HY15 0.00000 0.00271 0.00000 0.00000 -0.01711 HZ15 -0.00761 0.00000 0.55444 0.55378 0.00000 HX16 0.00000 -0.01632 0.00000 0.00000 0.28191 HY16 0.00000 0.00271 0.00000 0.00000 -0.01711 HZ16 -0.00761 0.00000 0.55444 -0.55378 0.00000 HX17 0.00000 0.03918 0.00000 0.00000 -0.16853 HY17 0.00000 -0.06784 0.00000 0.00000 0.32274 HZ17 -0.00005 0.00000 -0.22637 0.22550 0.00000 HX18 0.00000 0.03918 0.00000 0.00000 -0.16853 HY18 0.00000 -0.06784 0.00000 0.00000 0.32274 HZ18 -0.00005 0.00000 -0.22637 -0.22550 0.00000 HX19 0.00000 -0.05003 0.00000 0.00000 0.28039 HY19 0.00000 0.01544 0.00000 0.00000 -0.08923 HZ19 -0.01718 0.00000 0.30909 -0.30835 0.00000 HX20 0.00000 -0.05003 0.00000 0.00000 0.28039 HY20 0.00000 0.01544 0.00000 0.00000 -0.08923 HZ20 -0.01718 0.00000 0.30909 0.30835 0.00000 26 Ag 27 Bu 28 Ag 29 Bu 30 Ag Wavenumbers [cm-1] 1124.25 1206.12 1262.73 1284.79 1297.25 Intensities [km/mol] 0.00 1.60 0.00 0.05 0.00 Intensities [relative] 0.00 1.63 0.00 0.05 0.00 CX1 -0.05561 -0.04273 -0.06684 0.12997 0.12654 CY1 -0.01941 0.02737 -0.00219 -0.04393 -0.00246 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 CX2 -0.02761 -0.04677 0.02277 -0.04841 0.05671 CY2 -0.01950 -0.02682 -0.03674 0.00163 0.03697 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 CX3 0.01938 0.07166 -0.00830 0.01775 -0.07009 CY3 -0.03838 -0.01445 -0.03141 0.05631 -0.00452 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 CX4 0.05561 -0.04273 0.06684 0.12997 -0.12654 CY4 0.01941 0.02737 0.00219 -0.04393 0.00246 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 CX5 0.02761 -0.04677 -0.02277 -0.04841 -0.05671 CY5 0.01950 -0.02682 0.03674 0.00163 -0.03697 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 CX6 -0.01938 0.07166 0.00830 0.01775 0.07009 CY6 0.03838 -0.01445 0.03141 0.05631 0.00452 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 CX7 -0.02209 -0.00935 0.02203 -0.01781 -0.03183 CY7 -0.03865 -0.00823 0.02528 -0.02981 -0.04611 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 CX8 0.02209 -0.00935 -0.02203 -0.01781 0.03183 CY8 0.03865 -0.00823 -0.02528 -0.02981 0.04611 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 HX9 0.02372 0.40324 0.29188 -0.12837 0.23801 HY9 0.08039 0.24477 0.26431 -0.06207 0.12795 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 HX10 -0.02372 0.40324 -0.29188 -0.12837 -0.23801 HY10 -0.08039 0.24477 -0.26431 -0.06207 -0.12795 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 HX11 -0.05648 -0.33121 0.43085 -0.32138 0.11719 HY11 -0.01324 0.06931 -0.19198 0.10611 0.02842 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 HX12 0.05648 -0.33121 -0.43085 -0.32138 -0.11719 HY12 0.01324 0.06931 0.19198 0.10611 -0.02842 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 CX13 0.07026 0.02301 0.00148 -0.01928 -0.01369 CY13 0.03472 0.00457 -0.00886 0.00601 0.01895 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 CX14 -0.07026 0.02301 -0.00148 -0.01928 0.01369 CY14 -0.03472 0.00457 0.00886 0.00601 -0.01895 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 HX15 -0.26285 -0.04001 0.11118 -0.20242 -0.22221 HY15 0.01723 -0.00017 0.00923 0.00512 -0.01073 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 HX16 0.26285 -0.04001 -0.11118 -0.20242 0.22221 HY16 -0.01723 -0.00017 -0.00923 0.00512 0.01073 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 HX17 -0.19017 0.06204 -0.00146 -0.03800 0.00944 HY17 0.35079 -0.11844 0.00340 0.05404 0.01026 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 HX18 0.19017 0.06204 0.00146 -0.03800 -0.00944 HY18 -0.35079 -0.11844 -0.00340 0.05404 -0.01026 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 HX19 0.27534 -0.04434 -0.05656 -0.05129 0.09686 HY19 -0.08637 0.01369 0.01894 0.01354 -0.03519 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 HX20 -0.27534 -0.04434 0.05656 -0.05129 -0.09686 HY20 0.08637 0.01369 -0.01894 0.01354 0.03519 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 31 Bu 32 Ag 33 Bu 34 Ag 35 Bu Wavenumbers [cm-1] 1351.31 1401.23 1432.80 1437.02 1515.67 Intensities [km/mol] 9.23 0.00 8.60 0.00 18.30 Intensities [relative] 9.40 0.00 8.75 0.00 18.63 CX1 0.03532 0.01067 0.00896 0.00040 -0.00331 CY1 0.12349 0.08334 -0.01476 -0.03470 0.08566 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 CX2 0.08254 -0.01502 -0.02821 0.01663 -0.07988 CY2 -0.05344 0.00736 -0.00180 -0.00968 -0.04294 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 CX3 -0.06625 -0.03438 0.02314 0.01000 0.09906 CY3 -0.04539 -0.01228 0.01429 0.01077 0.00930 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 CX4 0.03532 -0.01067 0.00896 -0.00040 -0.00331 CY4 0.12349 -0.08334 -0.01476 0.03470 0.08566 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 CX5 0.08254 0.01502 -0.02821 -0.01663 -0.07988 CY5 -0.05344 -0.00736 -0.00180 0.00968 -0.04294 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 CX6 -0.06625 0.03438 0.02314 -0.01000 0.09906 CY6 -0.04539 0.01228 0.01429 -0.01077 0.00930 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 CX7 -0.03379 -0.02761 -0.01008 -0.00157 -0.04160 CY7 -0.04501 -0.04620 -0.06269 -0.05193 0.00113 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 CX8 -0.03379 0.02761 -0.01008 0.00157 -0.04160 CY8 -0.04501 0.04620 -0.06269 0.05193 0.00113 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 HX9 -0.05739 -0.28295 -0.02763 0.14512 -0.19401 HY9 -0.04079 -0.24888 -0.02868 0.11501 -0.24438 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 HX10 -0.05739 0.28295 -0.02763 -0.14512 -0.19401 HY10 -0.04079 0.24888 -0.02868 -0.11501 -0.24438 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 HX11 -0.16622 0.35160 0.01130 -0.17937 0.14548 HY11 0.03732 -0.12822 -0.01904 0.06172 -0.14236 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 HX12 -0.16622 -0.35160 0.01130 0.17937 0.14548 HY12 0.03732 0.12822 -0.01904 -0.06172 -0.14236 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 CX13 0.01236 0.00930 -0.01162 -0.01559 0.02187 CY13 0.02561 0.03621 0.07277 0.06796 -0.00948 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 CX14 0.01236 -0.00930 -0.01162 0.01559 0.02187 CY14 0.02561 -0.03621 0.07277 -0.06796 -0.00948 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 HX15 -0.06055 0.15480 0.49140 0.46965 -0.04727 HY15 -0.04372 -0.09278 -0.18816 -0.16979 0.00537 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 HX16 -0.06055 -0.15480 0.49140 -0.46965 -0.04727 HY16 -0.04372 0.09278 -0.18816 0.16979 0.00537 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 HX17 0.03778 -0.02703 -0.00430 0.00994 0.05978 HY17 -0.06305 0.03018 0.01939 -0.02118 -0.11488 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 HX18 0.03778 0.02703 -0.00430 -0.00994 0.05978 HY18 -0.06305 -0.03018 0.01939 0.02118 -0.11488 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 HX19 -0.11314 0.14513 -0.25853 0.22761 0.08187 HY19 0.04748 -0.06483 0.12338 -0.11228 -0.02423 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 HX20 -0.11314 -0.14513 -0.25853 -0.22761 0.08187 HY20 0.04748 0.06483 0.12338 0.11228 -0.02423 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 36 Ag 37 Bu 38 Bu 39 Ag 40 Ag Wavenumbers [cm-1] 1576.70 1587.05 1640.49 1691.57 1739.33 Intensities [km/mol] 0.00 0.69 15.09 0.00 0.00 Intensities [relative] 0.00 0.70 15.36 0.00 0.00 CX1 0.02636 -0.01528 0.10228 -0.01786 -0.07962 CY1 0.02298 0.03714 0.02484 0.13304 -0.01048 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 CX2 0.02568 -0.03341 -0.07277 0.05713 0.12285 CY2 -0.01352 0.00171 0.04960 -0.07411 -0.01217 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 CX3 -0.00167 0.01744 -0.04381 0.02416 -0.11195 CY3 0.01820 -0.02219 -0.07262 0.08777 -0.04857 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 CX4 -0.02636 -0.01528 0.10228 0.01786 0.07962 CY4 -0.02298 0.03714 0.02484 -0.13304 0.01048 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 CX5 -0.02568 -0.03341 -0.07277 -0.05713 -0.12285 CY5 0.01352 0.00171 0.04960 0.07411 0.01217 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 CX6 0.00167 0.01744 -0.04381 -0.02416 0.11195 CY6 -0.01820 -0.02219 -0.07262 -0.08777 0.04857 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 CX7 -0.08725 0.07130 -0.02385 -0.00933 0.02196 CY7 0.02757 -0.03197 -0.01161 -0.00595 -0.00374 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 CX8 0.08725 0.07130 -0.02385 0.00933 -0.02196 CY8 -0.02757 -0.03197 -0.01161 0.00595 0.00374 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 HX9 0.03312 0.04675 0.23825 0.14083 -0.09681 HY9 0.00357 -0.00730 0.14314 0.03157 -0.12852 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 HX10 -0.03312 0.04675 0.23825 -0.14083 0.09681 HY10 -0.00357 -0.00730 0.14314 -0.03157 0.12852 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 HX11 -0.04686 0.11562 0.27971 -0.13324 -0.12998 HY11 0.01280 -0.05640 -0.07210 -0.01416 0.08820 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 HX12 0.04686 0.11562 0.27971 0.13324 0.12998 HY12 -0.01280 -0.05640 -0.07210 0.01416 -0.08820 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 CX13 0.00222 0.00679 -0.01130 0.02373 -0.00983 CY13 0.01509 -0.01887 0.01271 -0.01627 0.00631 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 CX14 -0.00222 0.00679 -0.01130 -0.02373 0.00983 CY14 -0.01509 -0.01887 0.01271 0.01627 -0.00631 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 HX15 0.18167 -0.22053 -0.01502 -0.08314 -0.02075 HY15 -0.03075 0.03215 -0.01689 0.01299 0.00565 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 HX16 -0.18167 -0.22053 -0.01502 0.08314 0.02075 HY16 0.03075 0.03215 -0.01689 -0.01299 -0.00565 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 HX17 -0.14201 -0.12629 0.01871 0.00597 0.00314 HY17 0.40802 0.38695 -0.08916 -0.08636 0.01917 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 HX18 0.14201 -0.12629 0.01871 -0.00597 -0.00314 HY18 -0.40802 0.38695 -0.08916 0.08636 -0.01917 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 HX19 -0.37127 -0.37368 0.06759 0.11634 -0.03470 HY19 0.05500 0.05180 0.00016 -0.00537 -0.00074 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 HX20 0.37127 -0.37368 0.06759 -0.11634 0.03470 HY20 -0.05500 0.05180 0.00016 0.00537 0.00074 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 41 Ag 42 Bu 43 Bu 44 Ag 45 Bu Wavenumbers [cm-1] 1819.66 1820.94 3395.37 3396.12 3435.25 Intensities [km/mol] 0.00 1.59 98.24 0.00 4.10 Intensities [relative] 0.00 1.61 100.00 0.00 4.18 CX1 -0.00967 -0.02390 -0.00004 0.00007 0.00162 CY1 0.02944 0.01407 -0.00018 0.00016 0.00033 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 CX2 -0.01702 -0.00545 -0.00004 -0.00015 -0.00021 CY2 -0.00990 -0.00461 -0.00072 0.00017 -0.00062 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 CX3 0.02038 0.01006 -0.00093 -0.00064 0.00029 CY3 0.02120 -0.00002 0.00128 0.00113 0.00015 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 CX4 0.00967 -0.02390 -0.00004 -0.00007 0.00162 CY4 -0.02944 0.01407 -0.00018 -0.00016 0.00033 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 CX5 0.01702 -0.00545 -0.00004 0.00015 -0.00021 CY5 0.00990 -0.00461 -0.00072 -0.00017 -0.00062 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 CX6 -0.02038 0.01006 -0.00093 0.00064 0.00029 CY6 -0.02120 -0.00002 0.00128 -0.00113 0.00015 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 CX7 0.10750 0.11169 -0.00780 0.00776 -0.00951 CY7 -0.06994 -0.06914 -0.01041 0.01033 -0.05783 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 CX8 -0.10750 0.11169 -0.00780 -0.00776 -0.00951 CY8 0.06994 -0.06914 -0.01041 -0.01033 -0.05783 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 HX9 0.01284 -0.02059 0.00938 -0.00676 -0.00014 HY9 0.00437 -0.02784 -0.01218 0.00893 -0.00016 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 HX10 -0.01284 -0.02059 0.00938 0.00676 -0.00014 HY10 -0.00437 -0.02784 -0.01218 -0.00893 -0.00016 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 HX11 0.00397 0.00657 0.00265 -0.00006 0.00159 HY11 -0.02099 -0.01109 0.00830 -0.00077 0.00793 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 HX12 -0.00397 0.00657 0.00265 0.00006 0.00159 HY12 0.02099 -0.01109 0.00830 0.00077 0.00793 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 CX13 -0.09289 -0.09427 0.03595 -0.03598 -0.00984 CY13 0.07558 0.07632 -0.03002 0.02998 0.01377 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 CX14 0.09289 -0.09427 0.03595 0.03598 -0.00984 CY14 -0.07558 0.07632 -0.03002 -0.02998 0.01377 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 HX15 -0.14669 -0.14301 0.03807 -0.03776 0.14614 HY15 -0.02756 -0.02658 0.16849 -0.16678 0.63290 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 HX16 0.14669 -0.14301 0.03807 0.03776 0.14614 HY16 0.02756 -0.02658 0.16849 0.16678 0.63290 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 HX17 0.03519 -0.03665 -0.45122 -0.45150 0.08926 HY17 0.17797 -0.17778 -0.14301 -0.14319 0.02822 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 HX18 -0.03519 -0.03665 -0.45122 0.45150 0.08926 HY18 -0.17797 -0.17778 -0.14301 0.14319 0.02822 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 HX19 -0.21195 0.21597 0.07768 0.07775 -0.02644 HY19 -0.04516 0.04538 0.45567 0.45623 -0.14226 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 HX20 0.21195 0.21597 0.07768 -0.07775 -0.02644 HY20 0.04516 0.04538 0.45567 -0.45623 -0.14226 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 46 Ag 47 Bu 48 Ag 49 Bu 50 Ag Wavenumbers [cm-1] 3435.29 3444.72 3448.17 3464.62 3467.52 Intensities [km/mol] 0.00 0.80 0.00 6.05 0.00 Intensities [relative] 0.00 0.82 0.00 6.16 0.00 CX1 0.00158 -0.00212 -0.00135 -0.00021 0.00220 CY1 0.00032 0.00075 0.00272 0.00385 0.00124 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 CX2 -0.00063 -0.01668 -0.01712 -0.01311 0.01269 CY2 -0.00173 -0.04913 -0.04919 -0.02749 0.02764 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 CX3 -0.00067 -0.01549 -0.01554 0.03454 -0.03464 CY3 0.00054 0.02348 0.02280 -0.04025 0.04072 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 CX4 -0.00158 -0.00212 0.00135 -0.00021 -0.00220 CY4 -0.00032 0.00075 -0.00272 0.00385 -0.00124 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 CX5 0.00063 -0.01668 0.01712 -0.01311 -0.01269 CY5 0.00173 -0.04913 0.04919 -0.02749 -0.02764 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 CX6 0.00067 -0.01549 0.01554 0.03454 0.03464 CY6 -0.00054 0.02348 -0.02280 -0.04025 -0.04072 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 CX7 -0.00954 0.00010 0.00032 0.00010 -0.00004 CY7 -0.05783 0.00104 0.00183 -0.00008 -0.00071 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 CX8 0.00954 0.00010 -0.00032 0.00010 0.00004 CY8 0.05783 0.00104 -0.00183 -0.00008 0.00071 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 HX9 -0.00474 0.20509 -0.20345 -0.36963 -0.37059 HY9 0.00619 -0.25626 0.25295 0.45644 0.45811 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 HX10 0.00474 0.20509 0.20345 -0.36963 0.37059 HY10 -0.00619 -0.25626 -0.25295 0.45644 -0.45811 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 HX11 0.00652 0.20313 0.20422 0.11410 -0.11209 HY11 0.02094 0.55243 0.55395 0.30526 -0.30159 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 HX12 -0.00652 0.20313 -0.20422 0.11410 0.11209 HY12 -0.02094 0.55243 -0.55395 0.30526 0.30159 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 CX13 -0.00971 -0.00083 0.00089 0.00100 0.00097 CY13 0.01371 0.00021 -0.00033 0.00013 0.00028 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 CX14 0.00971 -0.00083 -0.00089 0.00100 -0.00097 CY14 -0.01371 0.00021 0.00033 0.00013 -0.00028 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 HX15 0.14620 -0.00071 -0.00393 -0.00067 -0.00029 HY15 0.63304 -0.01027 -0.02076 -0.00181 0.00554 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 HX16 -0.14620 -0.00071 0.00393 -0.00067 0.00029 HY16 -0.63304 -0.01027 0.02076 -0.00181 -0.00554 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 HX17 -0.08780 0.01111 0.00791 -0.01012 0.01096 HY17 -0.02776 0.00321 0.00254 -0.00310 0.00309 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 HX18 0.08780 0.01111 -0.00791 -0.01012 -0.01096 HY18 0.02776 0.00321 -0.00254 -0.00310 -0.00309 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 HX19 0.02623 -0.00111 -0.00090 0.00035 -0.00005 HY19 0.14093 -0.00711 -0.00638 0.00408 -0.00215 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 HX20 -0.02623 -0.00111 0.00090 0.00035 0.00005 HY20 -0.14093 -0.00711 0.00638 0.00408 0.00215 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 51 Bu 52 Ag Wavenumbers [cm-1] 3546.79 3546.80 Intensities [km/mol] 0.01 0.00 Intensities [relative] 0.01 0.00 CX1 0.00032 -0.00032 CY1 -0.00014 0.00015 CZ1 0.00000 0.00000 CX2 -0.00002 -0.00007 CY2 0.00003 -0.00009 CZ2 0.00000 0.00000 CX3 0.00025 0.00034 CY3 -0.00031 -0.00039 CZ3 0.00000 0.00000 CX4 0.00032 0.00032 CY4 -0.00014 -0.00015 CZ4 0.00000 0.00000 CX5 -0.00002 0.00007 CY5 0.00003 0.00009 CZ5 0.00000 0.00000 CX6 0.00025 -0.00034 CY6 -0.00031 0.00039 CZ6 0.00000 0.00000 CX7 -0.00067 0.00067 CY7 -0.00324 0.00325 CZ7 0.00000 0.00000 CX8 -0.00067 -0.00067 CY8 -0.00324 -0.00325 CZ8 0.00000 0.00000 HX9 -0.00337 0.00421 HY9 0.00480 -0.00580 HZ9 0.00000 0.00000 HX10 -0.00337 -0.00421 HY10 0.00480 0.00580 HZ10 0.00000 0.00000 HX11 -0.00004 0.00026 HY11 0.00023 0.00060 HZ11 0.00000 0.00000 HX12 -0.00004 -0.00026 HY12 0.00023 -0.00060 HZ12 0.00000 0.00000 CX13 -0.04417 0.04417 CY13 -0.05018 0.05017 CZ13 0.00000 0.00000 CX14 -0.04417 -0.04417 CY14 -0.05018 -0.05017 CZ14 0.00000 0.00000 HX15 0.00666 -0.00668 HY15 0.03723 -0.03731 HZ15 0.00000 0.00000 HX16 0.00666 0.00668 HY16 0.03723 0.03731 HZ16 0.00000 0.00000 HX17 0.45024 0.45027 HY17 0.13639 0.13639 HZ17 0.00000 0.00000 HX18 0.45024 -0.45027 HY18 0.13639 -0.13639 HZ18 0.00000 0.00000 HX19 0.07441 0.07440 HY19 0.46298 0.46294 HZ19 0.00000 0.00000 HX20 0.07441 -0.07440 HY20 0.46298 -0.46294 HZ20 0.00000 0.00000 Normal Modes of low/zero frequencies 1 2 3 4 5 Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00 Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 Intensities [relative] 0.00 0.00 0.00 0.00 0.00 CX1 0.08785 0.00404 -0.00045 -0.00041 -0.00079 CY1 -0.00535 0.06889 0.03533 0.00109 0.04439 CZ1 0.00560 -0.05334 0.00738 -0.01795 -0.01057 CX2 0.09187 -0.01074 -0.02698 0.01947 0.00499 CY2 -0.00190 0.05619 0.01252 0.01818 0.04935 CZ2 0.00526 -0.03253 0.02955 0.05142 -0.08520 CX3 0.09102 -0.00762 -0.02138 0.01527 0.00377 CY3 0.00325 0.03724 -0.02151 0.04368 0.05676 CZ3 0.00467 -0.03896 0.05745 0.07327 -0.06214 CX4 0.08610 0.01049 0.01114 -0.00909 -0.00331 CY4 0.00519 0.03009 -0.03434 0.05329 0.05955 CZ4 0.00440 -0.06662 0.06448 0.02657 0.03699 CX5 0.08209 0.02527 0.03767 -0.02897 -0.00909 CY5 0.00174 0.04280 -0.01153 0.03620 0.05459 CZ5 0.00474 -0.08743 0.04231 -0.04279 0.11161 CX6 0.08293 0.02215 0.03207 -0.02478 -0.00787 CY6 -0.00340 0.06175 0.02250 0.01070 0.04718 CZ6 0.00533 -0.08099 0.01441 -0.06465 0.08855 CX7 0.08896 -0.00005 -0.00779 0.00509 0.00081 CY7 -0.01081 0.08900 0.07143 -0.02596 0.03653 CZ7 0.00622 -0.04535 -0.02205 -0.03860 -0.03920 CX8 0.08499 0.01458 0.01848 -0.01459 -0.00491 CY8 0.01065 0.00999 -0.07044 0.08034 0.06741 CZ8 0.00378 -0.07461 0.09391 0.04722 0.06562 HX9 0.07975 0.03388 0.05313 -0.04055 -0.01245 HY9 -0.00596 0.07116 0.03940 -0.00196 0.04350 HZ9 0.00558 -0.09757 -0.00218 -0.11857 0.14799 HX10 0.09420 -0.01935 -0.04244 0.03105 0.00835 HY10 0.00581 0.02783 -0.03841 0.05634 0.06044 HZ10 0.00442 -0.02239 0.07403 0.12719 -0.12157 HX11 0.09570 -0.02485 -0.05233 0.03846 0.01050 HY11 -0.00331 0.06141 0.02190 0.01116 0.04731 HZ11 0.00546 -0.01101 0.02460 0.08840 -0.16234 HX12 0.07825 0.03938 0.06302 -0.04797 -0.01461 HY12 0.00316 0.03758 -0.02091 0.04323 0.05663 HZ12 0.00454 -0.10895 0.04726 -0.07978 0.18876 CX13 0.08563 0.01224 0.01428 -0.01145 -0.00400 CY13 -0.01453 0.10271 0.09606 -0.04441 0.03117 CZ13 0.00659 -0.06236 -0.04523 -0.10161 0.02180 CX14 0.08833 0.00229 -0.00359 0.00194 -0.00011 CY14 0.01438 -0.00372 -0.09507 0.09879 0.07277 CZ14 0.00341 -0.05760 0.11709 0.11023 0.00462 HX15 0.09295 -0.01474 -0.03417 0.02486 0.00655 HY15 -0.01172 0.09238 0.07750 -0.03050 0.03521 HZ15 0.00636 -0.02314 -0.02411 0.00336 -0.11880 HX16 0.08100 0.02927 0.04486 -0.03436 -0.01065 HY16 0.01157 0.00661 -0.07651 0.08489 0.06873 HZ16 0.00364 -0.09681 0.09597 0.00526 0.14522 HX17 0.08714 0.00667 0.00427 -0.00395 -0.00182 HY17 0.01828 -0.01809 -0.12086 0.11812 0.07839 HZ17 0.00296 -0.06547 0.13782 0.12027 0.03285 HX18 0.08681 0.00786 0.00642 -0.00556 -0.00229 HY18 -0.01843 0.11708 0.12185 -0.06374 0.02555 HZ18 0.00704 -0.05448 -0.06596 -0.11165 -0.00643 HX19 0.09235 -0.01253 -0.03021 0.02189 0.00569 HY19 0.01373 -0.00133 -0.09077 0.09557 0.07184 HZ19 0.00352 -0.03529 0.11654 0.15428 -0.07535 HX20 0.08160 0.02706 0.04090 -0.03139 -0.00979 HY20 -0.01388 0.10032 0.09176 -0.04119 0.03210 HZ20 0.00648 -0.08467 -0.04468 -0.14566 0.10176 6 7 8 Wavenumbers [cm-1] 0.00 50.28 83.62 Intensities [km/mol] 0.00 0.00 0.00 Intensities [relative] 0.00 0.00 0.00 CX1 -0.00332 0.00000 0.00000 CY1 0.04530 0.00000 0.00000 CZ1 0.08683 -0.04491 -0.05445 CX2 -0.00559 0.00000 0.00000 CY2 0.04335 0.00000 0.00000 CZ2 0.10929 -0.05801 0.02614 CX3 -0.00511 0.00000 0.00000 CY3 0.04044 0.00000 0.00000 CZ3 0.07413 -0.05416 0.08394 CX4 -0.00233 0.00000 0.00000 CY4 0.03934 0.00000 0.00000 CZ4 0.01466 -0.04491 0.05445 CX5 -0.00007 0.00000 0.00000 CY5 0.04129 0.00000 0.00000 CZ5 -0.00781 -0.05801 -0.02614 CX6 -0.00055 0.00000 0.00000 CY6 0.04420 0.00000 0.00000 CZ6 0.02736 -0.05416 -0.08394 CX7 -0.00395 0.00000 0.00000 CY7 0.04838 0.00000 0.00000 CZ7 0.12626 -0.01155 -0.08800 CX8 -0.00171 0.00000 0.00000 CY8 0.03626 0.00000 0.00000 CZ8 -0.02477 -0.01155 0.08800 HX9 0.00125 0.00000 0.00000 HY9 0.04564 0.00000 0.00000 HZ9 0.00859 -0.05803 -0.15759 HX10 -0.00691 0.00000 0.00000 HY10 0.03899 0.00000 0.00000 HZ10 0.09290 -0.05803 0.15759 HX11 -0.00776 0.00000 0.00000 HY11 0.04415 0.00000 0.00000 HZ11 0.15515 -0.06238 0.05263 HX12 0.00210 0.00000 0.00000 HY12 0.04049 0.00000 0.00000 HZ12 -0.05367 -0.06238 -0.05263 CX13 -0.00207 0.00000 0.00000 CY13 0.05049 0.00000 0.00000 CZ13 0.11200 0.15089 0.09298 CX14 -0.00359 0.00000 0.00000 CY14 0.03415 0.00000 0.00000 CZ14 -0.01051 0.15089 -0.09298 HX15 -0.00621 0.00000 0.00000 HY15 0.04890 0.00000 0.00000 HZ15 0.17110 -0.11311 -0.24843 HX16 0.00055 0.00000 0.00000 HY16 0.03574 0.00000 0.00000 HZ16 -0.06961 -0.11311 0.24843 HX17 -0.00292 0.00000 0.00000 HY17 0.03195 0.00000 0.00000 HZ17 -0.04266 0.17223 -0.06340 HX18 -0.00274 0.00000 0.00000 HY18 0.05269 0.00000 0.00000 HZ18 0.14414 0.17223 0.06340 HX19 -0.00587 0.00000 0.00000 HY19 0.03452 0.00000 0.00000 HZ19 0.03331 0.27264 -0.28280 HX20 0.00021 0.00000 0.00000 HY20 0.05012 0.00000 0.00000 HZ20 0.06818 0.27264 0.28280 Zero point energy: 0.17704814 [H] 38857.57 [1/CM] 464.84 [KJ/MOL] Recomputing wavefunction at initial geometry ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 8.29 500 610 700 900 703 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 GRID 2 15 1.85 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5300 5400 5450 703 RKS HESS FREQ NMOD GEOM PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2279.58 24.14 25.80 25.74 25.74 24.14 24.36 25.69 24.22 24.13 28.89 REAL TIME * 3139.06 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF -382.05071119 -382.05070994 -382.05069045 -382.05069045 -382.05070881 -382.05070603 -382.05070994 -382.05070627 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/h2o_mp4.out0000664000175000017500000003275412106006171021316 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,h2o r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf MP4 !fourth-order Moeller-Plesset perturbation theory Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * h2o Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:47 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** SETTING R = 1.85000000 SETTING THETA = 104.00000000 Variable memory set to 200000000 words, buffer space 230000 words Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.127449274 2 H1 1.00 0.000000000 1.457819894 1.011524455 3 H2 1.00 0.000000000 -1.457819894 1.011524455 Bond lengths in Bohr (Angstrom) 1-2 1.850000000 1-3 1.850000000 (0.978977911) (0.978977911) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 24A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 8.99162654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 Eigenvalues of metric 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file ( 77.4%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 45150. Node maximum: 45150. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.17 0.06 REAL TIME * 0.26 SEC DISK USED * 6.80 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 Final occupancy: 5 !RHF STATE 1.1 ENERGY -76.024889896268 Nuclear energy 8.99162654 One-electron energy -122.78659651 Two-electron energy 37.77008007 Virial quotient -1.00152914 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.20 0.04 0.06 REAL TIME * 0.30 SEC DISK USED * 6.93 MB ********************************************************************************************************************************** Reading current basis input from record 610.1 1PROGRAM * MP4 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 MP4(T) terms to be evaluated (factor= 0.000) Number of core orbitals: 1 ( 1 ) Number of closed-shell orbitals: 4 ( 4 ) Number of external orbitals: 19 ( 19 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 76 Number of doubly external CSFs: 2926 Total number of CSFs: 3003 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Memory could be reduced to 0.3 Mword without degradation in triples Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW Reference energy: -76.02488990 CORR.ENERGY TOTAL ENERGY ENERGY CHANGE MP2: -0.20322920 -76.22811910 -0.20322920 SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22458510 MP3(D): -0.21003024 -76.23492014 -0.00680104 MP4(DQ): -0.21172788 -76.23661778 -0.00169764 MP4(SDQ): -0.21246409 -76.23735399 -0.00073621 Norm of t1 vector: 0.00035581 S-energy: -0.00073621 T1 diagnostic: 0.00471570 Norm of t2 vector: 0.05125717 P-energy: -0.21172788 Total CPU time for triples: 0.02 sec RESULTS ======= MP4(SDQ) singlet pair energy 0.000000000000 MP4(SDQ) triplet pair energy 0.000000000000 Reference energy -76.024889896268 Correlation energy -0.215549149171 MP4(SDTQ) triples contribution -0.003085054983 !MP4(SDTQ) STATE 1.1 ENERGY -76.240439045439 Program statistics: Available memory in ccsd: 199999852 Min. memory needed in ccsd: 17080 Max. memory used in ccsd: 18366 Max. memory used in cckext: 48556 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1380 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL MP4 HF INT CPU TIMES * 0.27 0.07 0.04 0.06 REAL TIME * 0.37 SEC DISK USED * 7.55 MB ********************************************************************************************************************************** MP4 HF-SCF -76.24043905 -76.02488990 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_sphf.out0000664000175000017500000035516012106006171021640 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,divinylbenzene sp scf gprint,basis,orbital basis=sto-3g geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 hf orbprint,9999 {matrop load,s print,s} Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * divinylbenzene sp scf Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 23-Jun-07 TIME: 23:30:06 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = STO-3G SETTING CXX2 = 1.43000000 SETTING CXX3 = 1.40300000 SETTING CXX4 = 1.40900000 SETTING CC8 = 1.45000000 SETTING CCC8 = 120.00000000 SETTING HC10 = 1.09700000 SETTING HCC10 = 120.00000000 SETTING HC12 = 1.09872000 SETTING HCC12 = 120.00000000 SETTING CC14 = 1.34230000 SETTING CCC14 = 120.00000000 SETTING HC16 = 1.10000000 SETTING HCC16 = 120.00000000 SETTING HC18 = 1.09660000 SETTING HCC18 = 109.47100000 SETTING HC20 = 1.09590000 SETTING HCC20 = 126.00000000 Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.5175472 0.7291343 0.6278061 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.651107080 0.523546236 0.000000000 2 C 6.00 0.855682047 2.509406975 0.000000000 3 C 6.00 -1.752833324 2.004280785 0.000000000 4 C 6.00 -2.651107080 -0.523546236 0.000000000 5 C 6.00 -0.855682047 -2.509406975 0.000000000 6 C 6.00 1.752833324 -2.004280785 0.000000000 7 C 6.00 5.330164351 1.098711304 0.000000000 8 C 6.00 -5.330164351 -1.098711304 0.000000000 9 C 6.00 7.031308534 -0.782868479 0.000000000 10 C 6.00 -7.031308534 0.782868479 0.000000000 11 H 1.00 3.097427459 -3.582101290 0.000000000 12 H 1.00 -3.097427459 3.582101290 0.000000000 13 H 1.00 1.493258712 4.485370929 0.000000000 14 H 1.00 -1.493258712 -4.485370929 0.000000000 15 H 1.00 5.968483787 3.076977240 0.000000000 16 H 1.00 -5.968483787 -3.076977240 0.000000000 17 H 1.00 -8.943814497 -0.015027804 0.000000000 18 H 1.00 8.943814497 0.015027804 0.000000000 19 H 1.00 -6.604866389 2.809437980 0.000000000 20 H 1.00 6.604866389 -2.809437980 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.677161542 1- 6 2.682686189 1- 7 2.740102683 2- 3 2.656972884 2-13 2.076279738 (1.416692980) (1.419616498) (1.450000000) (1.406009602) (1.098720000) 3- 4 2.682686189 3-12 2.073029409 4- 5 2.677161542 4- 8 2.740102683 5- 6 2.656972884 (1.419616498) (1.097000000) (1.416692980) (1.450000000) (1.406009602) 5-14 2.076279738 6-11 2.073029409 7- 9 2.536579194 7-15 2.078698587 8-10 2.536579194 (1.098720000) (1.097000000) (1.342300000) (1.100000000) (1.342300000) 8-16 2.078698587 9-18 2.072273519 9-20 2.070950711 10-17 2.072273519 10-19 2.070950711 (1.100000000) (1.096600000) (1.095900000) (1.096600000) (1.095900000) Bond angles 1- 2- 3 121.15746356 1- 2-13 120.00000000 1- 6- 5 120.52228233 1- 6-11 120.00000000 1- 7- 9 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 2- 3- 4 120.52228233 2- 3-12 119.47771767 3- 2-13 118.84253644 3- 4- 5 118.32025410 3- 4- 8 121.67974590 4- 3-12 120.00000000 4- 5- 6 121.15746356 4- 5-14 120.00000000 4- 8-10 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6-11 119.47771767 6- 1- 7 121.67974590 6- 5-14 118.84253644 7- 9-18 109.47100000 7- 9-20 126.00000000 8-10-17 109.47100000 8-10-19 126.00000000 9- 7-15 120.00000000 10- 8-16 120.00000000 17-10-19 124.52900000 18- 9-20 124.52900000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 452.43145287 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.5%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1716680. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.14 SEC, REAL TIME: 0.20 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 2.54 2.43 REAL TIME * 3.35 SEC DISK USED * 20.44 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.40E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 35 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -379.71523700 1159.621171 0.000000 0.000000 0.000000 0 2 0.000D+00 0.898D-02 -379.74469736 1162.389787 0.000000 0.000000 0.000000 1 3 0.817D-02 0.144D-02 -379.74635529 1162.041033 0.000000 0.000000 0.000000 2 4 0.213D-02 0.571D-03 -379.74658063 1162.159929 0.000000 0.000000 0.000000 3 5 0.799D-03 0.166D-03 -379.74660889 1162.144256 0.000000 0.000000 0.000000 4 6 0.257D-03 0.239D-04 -379.74660992 1162.142869 0.000000 0.000000 0.000000 5 7 0.482D-04 0.827D-05 -379.74661001 1162.143329 0.000000 0.000000 0.000000 6 8 0.163D-04 0.145D-05 -379.74661001 1162.143518 0.000000 0.000000 0.000000 7 9 0.295D-05 0.362D-06 -379.74661001 1162.143516 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RHF STATE 1.1 ENERGY -379.746610013932 Nuclear energy 452.43145287 One-electron energy -1413.24982093 Two-electron energy 581.07175804 Virial quotient -1.00838748 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2 -11.0351 -43.4915 0.701460 0.025696 -0.000365 -0.000006 0.000000 0.006922 -0.004770 -0.002093 0.002343 0.000000 -0.006450 0.004742 -0.001028 -0.002955 0.000000 -0.701460 -0.025696 -0.000365 -0.000006 0.000000 -0.006922 0.004770 -0.002093 0.002343 0.000000 0.006450 -0.004742 -0.001028 -0.002955 0.000000 -0.004310 -0.004745 0.002985 0.000680 0.000000 0.004310 0.004745 0.002985 0.000680 0.000000 -0.001114 0.000146 0.000014 0.000055 0.000000 0.001114 -0.000146 0.000014 0.000055 0.000000 0.000069 -0.000069 0.000064 -0.000064 0.000079 -0.000079 0.000070 -0.000070 0.000066 -0.000066 2.1 2 -11.0350 -43.4916 0.701530 0.025622 -0.000148 0.000042 0.000000 0.004063 -0.004631 -0.002119 0.002368 0.000000 0.003741 -0.004595 0.001048 0.002969 0.000000 0.701530 0.025622 0.000148 -0.000042 0.000000 0.004063 -0.004631 0.002119 -0.002368 0.000000 0.003741 -0.004595 -0.001048 -0.002969 0.000000 -0.004643 -0.004818 0.003028 0.000691 0.000000 -0.004643 -0.004818 -0.003028 -0.000691 0.000000 -0.001083 0.000151 0.000010 0.000057 0.000000 -0.001083 0.000151 -0.000010 -0.000057 0.000000 -0.000012 -0.000012 -0.000020 -0.000020 0.000084 0.000084 -0.000070 -0.000070 -0.000059 -0.000059 3.1 2 -11.0274 -41.1637 0.005053 -0.004412 -0.003066 -0.000561 0.000000 -0.003783 -0.000011 -0.000040 -0.000029 0.000000 0.002865 -0.000050 -0.000024 0.000028 0.000000 -0.005053 0.004412 -0.003066 -0.000561 0.000000 0.003783 0.000011 -0.000040 -0.000029 0.000000 -0.002865 0.000050 -0.000024 0.000028 0.000000 0.701326 0.025490 0.000249 -0.000974 0.000000 -0.701326 -0.025490 0.000249 -0.000974 0.000000 0.018489 -0.004773 0.002229 -0.002343 0.000000 -0.018489 0.004773 0.002229 -0.002343 0.000000 -0.000054 0.000054 -0.000028 0.000028 -0.004727 0.004727 0.000161 -0.000161 0.000020 -0.000020 4.1 2 -11.0274 -41.1638 0.005385 -0.004362 -0.003056 -0.000559 0.000000 -0.005871 -0.000126 -0.000022 0.000030 0.000000 -0.005085 -0.000064 -0.000012 0.000016 0.000000 0.005385 -0.004362 0.003056 0.000559 0.000000 -0.005871 -0.000126 0.000022 -0.000030 0.000000 -0.005085 -0.000064 0.000012 -0.000016 0.000000 0.701297 0.025479 0.000255 -0.000973 0.000000 0.701297 0.025479 -0.000255 0.000973 0.000000 0.018491 -0.004772 0.002228 -0.002344 0.000000 0.018491 -0.004772 -0.002228 0.002344 0.000000 -0.000050 -0.000050 -0.000024 -0.000024 -0.004727 -0.004727 -0.000161 -0.000161 -0.000021 -0.000021 5.1 2 -11.0242 -42.6331 0.001522 0.001579 0.000216 -0.003626 0.000000 0.378538 0.009423 0.002349 0.000128 0.000000 0.590994 0.018684 -0.001125 -0.000805 0.000000 -0.001522 -0.001579 0.000216 -0.003626 0.000000 -0.378538 -0.009423 0.002349 0.000128 0.000000 -0.590994 -0.018684 -0.001125 -0.000805 0.000000 -0.000428 -0.000113 0.000045 -0.000028 0.000000 0.000428 0.000113 0.000045 -0.000028 0.000000 0.001722 0.000125 -0.000106 -0.000066 0.000000 -0.001722 -0.000125 -0.000106 -0.000066 0.000000 0.003916 -0.003916 -0.002438 0.002438 0.000011 -0.000011 -0.000026 0.000026 0.000143 -0.000143 6.1 2 -11.0241 -42.6504 0.004229 0.006421 -0.001866 -0.001681 0.000000 -0.300326 -0.006524 -0.002731 -0.000399 0.000000 -0.634310 -0.020843 0.000962 0.000592 0.000000 0.004229 0.006421 0.001866 0.001681 0.000000 -0.300326 -0.006524 0.002731 0.000399 0.000000 -0.634310 -0.020843 -0.000962 -0.000592 0.000000 -0.007239 -0.000460 -0.000021 0.000077 0.000000 -0.007239 -0.000460 0.000021 -0.000077 0.000000 0.002096 0.000282 -0.000191 -0.000024 0.000000 0.002096 0.000282 0.000191 0.000024 0.000000 0.004351 0.004351 0.002057 0.002057 0.000115 0.000115 0.000027 0.000027 -0.000162 -0.000162 7.1 2 -11.0239 -42.5632 -0.008490 -0.007272 0.002351 -0.000328 0.000000 0.590658 0.024214 -0.001909 -0.001046 0.000000 -0.378024 -0.018051 -0.002892 -0.000074 0.000000 0.008490 0.007272 0.002351 -0.000328 0.000000 -0.590658 -0.024214 -0.001909 -0.001046 0.000000 0.378024 0.018051 -0.002892 -0.000074 0.000000 0.004849 0.000525 -0.000092 -0.000101 0.000000 -0.004849 -0.000525 -0.000092 -0.000101 0.000000 -0.001300 -0.000208 0.000126 0.000002 0.000000 0.001300 0.000208 0.000126 0.000002 0.000000 -0.002655 0.002655 -0.004027 0.004027 -0.000088 0.000088 0.000012 -0.000012 -0.000109 0.000109 8.1 2 -11.0239 -42.5456 -0.001750 -0.002312 0.001460 -0.003350 0.000000 0.634073 0.024905 -0.001585 -0.000749 0.000000 -0.299829 -0.015120 -0.003060 -0.000320 0.000000 -0.001750 -0.002312 -0.001460 0.003350 0.000000 0.634073 0.024905 0.001585 0.000749 0.000000 -0.299829 -0.015120 0.003060 0.000320 0.000000 0.003154 0.000165 0.000016 -0.000019 0.000000 0.003154 0.000165 -0.000016 0.000019 0.000000 0.000571 -0.000018 0.000007 -0.000045 0.000000 0.000571 -0.000018 -0.000007 0.000045 0.000000 0.002056 0.002056 -0.004330 -0.004330 -0.000046 -0.000046 0.000006 0.000006 -0.000084 -0.000084 9.1 2 -11.0130 -39.2855 0.001002 0.000318 0.000079 0.000144 0.000000 0.000282 -0.000010 -0.000105 0.000021 0.000000 -0.002286 -0.000011 -0.000194 -0.000016 0.000000 -0.001002 -0.000318 0.000079 0.000144 0.000000 -0.000282 0.000010 -0.000105 0.000021 0.000000 0.002286 0.000011 -0.000194 -0.000016 0.000000 -0.018058 -0.006196 -0.002139 0.002491 0.000000 0.018058 0.006196 -0.002139 0.002491 0.000000 0.701403 0.025431 -0.000755 0.001410 0.000000 -0.701403 -0.025431 -0.000755 0.001410 0.000000 0.000065 -0.000065 -0.000007 0.000007 0.000245 -0.000245 0.004813 -0.004813 0.004607 -0.004607 10.1 2 -11.0130 -39.2855 0.000971 0.000319 0.000076 0.000143 0.000000 0.000561 -0.000137 -0.000009 0.000047 0.000000 0.002330 0.000001 0.000186 0.000011 0.000000 0.000971 0.000319 -0.000076 -0.000143 0.000000 0.000561 -0.000137 0.000009 -0.000047 0.000000 0.002330 0.000001 -0.000186 -0.000011 0.000000 -0.018050 -0.006196 -0.002138 0.002490 0.000000 -0.018050 -0.006196 0.002138 -0.002490 0.000000 0.701403 0.025430 -0.000755 0.001410 0.000000 0.701403 0.025430 0.000755 -0.001410 0.000000 0.000066 0.000066 -0.000009 -0.000009 0.000244 0.000244 -0.004813 -0.004813 -0.004607 -0.004607 11.1 2 -1.0931 -19.2112 -0.108488 0.276768 -0.027534 -0.006133 0.000000 -0.092253 0.235472 -0.009931 -0.051189 0.000000 -0.093003 0.237778 0.027411 -0.043885 0.000000 -0.108488 0.276768 0.027534 0.006133 0.000000 -0.092253 0.235472 0.009931 0.051189 0.000000 -0.093003 0.237778 -0.027411 0.043885 0.000000 -0.058301 0.148599 -0.030358 -0.021423 0.000000 -0.058301 0.148599 0.030358 0.021423 0.000000 -0.031816 0.080785 -0.022985 0.018971 0.000000 -0.031816 0.080785 0.022985 -0.018971 0.000000 0.043578 0.043578 0.041835 0.041835 0.028321 0.028321 0.013961 0.013961 0.018193 0.018193 12.1 2 -1.0331 -17.8524 -0.101661 0.266241 0.040303 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ERIS OPER 2 3 0.56 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 3.12 0.58 2.43 REAL TIME * 3.99 SEC DISK USED * 20.88 MB ********************************************************************************************************************************** PROGRAM * MATROP Overlap matrix loaded to S MATRIX S SYMMETRY BLOCK 1.1 1.00000000 0.24836240 0.00000000 0.00000000 0.00000000 0.00000063 0.03603334 0.04008405 -0.04433565 0.00000000 0.00000000 0.00157513 0.00349629 -0.00117556 0.00000000 0.00000000 0.00031305 0.00083516 0.00016493 0.00000000 0.00000000 0.00160580 0.00283837 0.00245485 0.00000000 0.00000060 0.03577997 0.01987447 0.05592865 0.00000000 0.00000035 0.03323705 -0.05398710 -0.01159046 0.00000000 0.00000000 0.00000012 0.00000049 0.00000010 0.00000000 0.00000000 0.00182513 -0.00403092 0.00120224 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00502688 0.00008070 0.00504251 0.00008249 0.00465363 0.00000005 0.00000000 0.00012209 0.00000003 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0.48736474 0.09580076 0.45527134 0.00000000 0.00000223 0.14004399 0.00065488 0.00025307 0.00000031 0.01373228 0.13132245 0.00000000 1.00000000 0.00000001 0.00103347 0.03081162 0.03451006 -0.02909168 0.00000000 0.00000370 0.00089606 0.00123731 -0.00114470 0.00000000 0.00000002 0.00004126 0.00007967 -0.00004589 0.00000000 0.00000003 0.00005065 0.00010846 -0.00002679 0.00000000 0.00000919 0.00155596 0.00282768 -0.00011372 0.00000000 0.00156605 0.04079724 0.05736983 -0.00952008 0.00000000 0.00515845 0.09386871 0.03772484 -0.11566177 0.00000000 0.00000000 0.00000027 0.00000073 -0.00000010 0.00000000 0.06142351 0.48736474 -0.09580076 -0.45527134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14004399 0.00000223 0.00025307 0.00065488 0.01373228 0.00000031 0.00000000 0.13132245 0.00000001 1.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.56 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL MATROP HF INT CPU TIMES * 3.13 0.01 0.58 2.43 REAL TIME * 4.00 SEC DISK USED * 20.88 MB ********************************************************************************************************************************** HF-SCF -379.74661001 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_ir.log0000664000175000017500000227653212106006171021273 0ustar noelnoel00000000000000 Cartesian Coordinates are in [bohr] Creating new Variables: CX1 2.67655500 CY1 0.44505367 CZ1 0.00000000 CX2 0.92407893 CY2 2.48389545 CZ2 0.00000000 CX3 -1.69088935 CY3 2.05361627 CZ3 0.00000000 CX4 -2.67655500 CY4 -0.44505367 CZ4 0.00000000 CX5 -0.92407893 CY5 -2.48389545 CZ5 0.00000000 CX6 1.69088935 CY6 -2.05361627 CZ6 0.00000000 CX7 5.45022800 CY7 1.00922764 CZ7 0.00000000 CX8 -5.45022800 CY8 -1.00922764 CZ8 0.00000000 HX9 2.98923837 HY9 -3.67132247 HZ9 0.00000000 HX10 -2.98923837 HY10 3.67132247 HZ10 0.00000000 HX11 1.64433553 HY11 4.43140148 HZ11 0.00000000 HX12 -1.64433553 HY12 -4.43140148 HZ12 0.00000000 CX13 7.34239505 CY13 -0.68649478 CZ13 0.00000000 CX14 -7.34239505 CY14 0.68649478 CZ14 0.00000000 HX15 5.91651237 HY15 3.03621875 HZ15 0.00000000 HX16 -5.91651237 HY16 -3.03621875 HZ16 0.00000000 HX17 -9.32441326 HY17 0.08272126 HZ17 0.00000000 HX18 9.32441326 HY18 -0.08272126 HZ18 0.00000000 HX19 -7.01202542 HY19 2.73162540 HZ19 0.00000000 HX20 7.01202542 HY20 -2.73162540 HZ20 0.00000000 Recomputing integrals since symmetry changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) SYMMETRY CHANGED: INITIALIZING OCCUPATION NUCLEAR REPULSION ENERGY 445.81042271 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773683. INTEGRALS IN 3 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.15 SEC SORT2 READ 773683. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.55 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 8 1.54 700 1000 1800 1801 2100 701 702 1001 GEOM BASIS GRID GRID RKS GEOM GEOM BASIS PROGRAMS * TOTAL INT KS INT CPU TIMES * 13.12 2.37 9.02 1.62 REAL TIME * 14.93 SEC DISK USED * 22.67 MB ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Warning: extending grid record 1800.2 from 985 to 1705 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90624 points in CPU time 1.5 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.40E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Present basis size: 60 Previous basis size: 25 5 25 5 Previous occupation: 15 3 14 3 Previous closed-shells: 15 3 14 3 Previous core-orbitals: 5 0 5 0 Present occupation: 35 Present closed-shells: 35 Present core-orbitals: 10 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 1.000000 < 2.1| 2.1> = 1.000000 < 3.1| 3.1> = 1.000000 < 4.1| 4.1> = 1.000000 < 5.1| 5.1> = 1.000000 < 1.3| 6.1> = 1.000000 < 2.3| 7.1> = 1.000000 < 3.3| 8.1> = 1.000000 < 4.3| 9.1> = 1.000000 < 5.3|10.1> = 1.000000 < 6.1|11.1> = 1.000000 < 7.1|12.1> = 1.000000 < 8.1|13.1> = 1.000000 < 9.1|14.1> = 1.000000 <10.1|15.1> = 1.000000 <11.1|16.1> = 1.000000 <12.1|17.1> = 1.000000 <13.1|18.1> = 1.000000 <14.1|19.1> = 1.000000 <15.1|20.1> = 1.000000 < 1.2|21.1> = 1.000000 < 2.2|22.1> = 1.000000 < 3.2|23.1> = 1.000000 < 6.3|24.1> = 1.000000 < 7.3|25.1> = 1.000000 < 8.3|26.1> = 1.000000 < 9.3|27.1> = 1.000000 <10.3|28.1> = 1.000000 <11.3|29.1> = 1.000000 <12.3|30.1> = 1.000000 <13.3|31.1> = 1.000000 <14.3|32.1> = 1.000000 < 1.4|33.1> = 1.000000 < 2.4|34.1> = 1.000000 < 3.4|35.1> = 1.000000 Molecular orbital dump at record 2101.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196951 1239.868274 0.000000 0.000000 0.000000 0 2 0.000D+00 0.958D-06 -381.40196951 1239.868385 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -381.401969512797 Nuclear energy 445.81042271 One-electron energy -1400.63079561 Two-electron energy 619.93419274 SCF exchange energy -54.98003931 Factor=0.2000 Density functional -46.51578935 B88=-55.29867267 DIRAC=-49.78218527 LYP= -2.30605760 VWN5= -4.47507134 Virial quotient -1.01312100 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 8.45 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 GRID 2 11 1.66 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 RKS PROGRAMS * TOTAL KS INT KS INT CPU TIMES * 19.19 6.07 2.37 9.02 1.62 REAL TIME * 23.11 SEC DISK USED * 25.74 MB ********************************************************************************************************************************** Freezing grid Task 1 Incrementing variable CX1 by 0.010 BOH Task 2 Incrementing variable CX1 by -0.010 BOH Task 3 Incrementing variable CY1 by 0.010 BOH Task 4 Incrementing variable CY1 by -0.010 BOH Task 5 Incrementing variable CZ1 by 0.010 BOH (Skipping negative increment due to symmetry). Task 6 Incrementing variable CX2 by 0.010 BOH Task 7 Incrementing variable CX2 by -0.010 BOH Task 8 Incrementing variable CY2 by 0.010 BOH Task 9 Incrementing variable CY2 by -0.010 BOH Task 10 Incrementing variable CZ2 by 0.010 BOH (Skipping negative increment due to symmetry). Task 11 Incrementing variable CX3 by 0.010 BOH Task 12 Incrementing variable CX3 by -0.010 BOH Task 13 Incrementing variable CY3 by 0.010 BOH Task 14 Incrementing variable CY3 by -0.010 BOH Task 15 Incrementing variable CZ3 by 0.010 BOH (Skipping negative increment due to symmetry). Task 16 Incrementing variable CX7 by 0.010 BOH Task 17 Incrementing variable CX7 by -0.010 BOH Task 18 Incrementing variable CY7 by 0.010 BOH Task 19 Incrementing variable CY7 by -0.010 BOH Task 20 Incrementing variable CZ7 by 0.010 BOH (Skipping negative increment due to symmetry). Task 21 Incrementing variable HX9 by 0.010 BOH Task 22 Incrementing variable HX9 by -0.010 BOH Task 23 Incrementing variable HY9 by 0.010 BOH Task 24 Incrementing variable HY9 by -0.010 BOH Task 25 Incrementing variable HZ9 by 0.010 BOH (Skipping negative increment due to symmetry). Task 26 Incrementing variable HX11 by 0.010 BOH Task 27 Incrementing variable HX11 by -0.010 BOH Task 28 Incrementing variable HY11 by 0.010 BOH Task 29 Incrementing variable HY11 by -0.010 BOH Task 30 Incrementing variable HZ11 by 0.010 BOH (Skipping negative increment due to symmetry). Task 31 Incrementing variable CX13 by 0.010 BOH Task 32 Incrementing variable CX13 by -0.010 BOH Task 33 Incrementing variable CY13 by 0.010 BOH Task 34 Incrementing variable CY13 by -0.010 BOH Task 35 Incrementing variable CZ13 by 0.010 BOH (Skipping negative increment due to symmetry). Task 36 Incrementing variable HX15 by 0.010 BOH Task 37 Incrementing variable HX15 by -0.010 BOH Task 38 Incrementing variable HY15 by 0.010 BOH Task 39 Incrementing variable HY15 by -0.010 BOH Task 40 Incrementing variable HZ15 by 0.010 BOH (Skipping negative increment due to symmetry). Task 41 Incrementing variable HX17 by 0.010 BOH Task 42 Incrementing variable HX17 by -0.010 BOH Task 43 Incrementing variable HY17 by 0.010 BOH Task 44 Incrementing variable HY17 by -0.010 BOH Task 45 Incrementing variable HZ17 by 0.010 BOH (Skipping negative increment due to symmetry). Task 46 Incrementing variable HX19 by 0.010 BOH Task 47 Incrementing variable HX19 by -0.010 BOH Task 48 Incrementing variable HY19 by 0.010 BOH Task 49 Incrementing variable HY19 by -0.010 BOH Task 50 Incrementing variable HZ19 by 0.010 BOH (Skipping negative increment due to symmetry). Starting task 1. CPU= 0.00 sec, Elapsed= 0.00 sec Incrementing variable CX1 by 0.010000 BOH to 2.686555 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.686555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.695032045 1- 6 2.689740060 1- 7 2.820670256 2- 3 2.650131937 2-13 2.076427055 (1.426149644) (1.423349245) (1.492634526) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.49777565 1- 2-13 118.86205992 1- 6- 5 121.07019492 1- 6-11 119.52373882 1- 7- 9 126.59615079 1- 7-15 114.49260257 2- 1- 6 117.43202943 2- 1- 7 119.30397713 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.26399344 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.77099321 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683276. AND WROTE 773615. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773615. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40239529 1239.792077 -0.005796 0.000596 0.000000 0 2 0.000D+00 0.103D-03 -382.03576109 1236.018180 0.010462 -0.001667 0.000000 1 3 0.500D-01 0.482D-02 -382.03587664 1236.022175 0.010409 -0.001658 0.000000 2 4 0.249D-04 0.480D-02 -382.03599641 1236.036998 0.010394 -0.001655 0.000000 3 5 0.324D-04 0.478D-02 -382.03819231 1236.182200 0.009607 -0.001525 0.000000 4 6 0.503D-03 0.441D-02 -382.04660649 1236.975767 0.006329 -0.000882 0.000000 5 7 0.256D-02 0.253D-02 -382.05067485 1238.038945 0.001861 -0.000022 0.000000 4 8 0.338D-02 0.411D-04 -382.05067575 1238.030886 0.001873 0.000009 0.000000 5 9 0.517D-04 0.125D-04 -382.05067584 1238.031746 0.001822 -0.000037 0.000000 6 10 0.159D-04 0.305D-05 -382.05067584 1238.031486 0.001852 0.000029 0.000000 7 11 0.422D-05 0.793D-06 -382.05067584 1238.031171 0.001832 -0.000066 0.000000 5 12 0.199D-05 0.106D-05 -382.05067584 1238.031393 0.001837 0.000000 0.000000 6 13 0.123D-05 0.113D-06 -382.05067584 1238.031377 0.001842 -0.000012 0.000000 6 14 0.160D-06 0.411D-07 -382.05067584 1238.031370 0.001840 -0.000007 0.000000 7 15 0.563D-07 0.718D-08 -382.05067584 1238.031374 0.001842 -0.000011 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050675841678 Nuclear energy 445.77099321 One-electron energy -1400.31200384 Two-electron energy 619.01568719 SCF exchange energy -55.29245101 Factor=0.2000 Density functional -46.52535240 B88=-55.31172347 DIRAC=-49.78985825 LYP= -2.30530680 VWN5= -4.47591756 Virial quotient -1.01652919 !RKS STATE 1.1 DIPOLE MOMENT 0.00184215 -0.00001065 0.00000000 Dipole moment /Debye 0.00468196 -0.00002707 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS INT KS INT CPU TIMES * 46.50 27.31 6.07 2.37 9.02 1.62 REAL TIME * 66.32 SEC DISK USED * 26.53 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.007080294 0.000053277 0.000000000 2 -0.002107909 0.001388578 0.000000000 3 -0.000478946 0.000112396 0.000000000 4 0.000108180 0.000166118 0.000000000 5 -0.000129853 -0.000397989 0.000000000 6 -0.001618766 -0.000981899 0.000000000 7 -0.002402286 -0.000514968 0.000000000 8 -0.000067661 -0.000042400 0.000000000 9 -0.000391647 0.000151880 0.000000000 10 -0.000077672 -0.000040089 0.000000000 11 0.000243787 0.000262048 0.000000000 12 -0.000156135 -0.000057047 0.000000000 13 0.000111593 -0.000138394 0.000000000 14 -0.000064160 0.000004610 0.000000000 15 -0.000066994 0.000023081 0.000000000 16 0.000000813 0.000013949 0.000000000 17 -0.000007455 -0.000025046 0.000000000 18 0.000008129 0.000037208 0.000000000 19 0.000137914 0.000017431 0.000000000 20 -0.000121226 -0.000032742 0.000000000 Starting task 2. CPU= 56.55 sec, Elapsed= 64.41 sec Incrementing variable CX1 by -0.010000 BOH to 2.666555 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.666555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.681995280 1- 6 2.682400970 1- 7 2.840268933 2- 3 2.650131937 2-13 2.076427055 (1.419250884) (1.419465566) (1.503005701) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.17454204 1- 2-13 119.18529353 1- 6- 5 120.67334072 1- 6-11 119.92059302 1- 7- 9 126.67684717 1- 7-15 114.41190619 2- 1- 6 118.15211724 2- 1- 7 119.06143990 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 122.78644286 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.85030654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.223E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683391. AND WROTE 773779. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773779. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40146229 1239.945165 0.005822 -0.000589 0.000000 0 2 0.000D+00 0.102D-03 -382.03594887 1236.167433 -0.010497 0.001633 0.000000 1 3 0.500D-01 0.478D-02 -382.03589005 1236.165350 -0.010524 0.001638 0.000000 2 4 0.128D-04 0.479D-02 -382.03598626 1236.177272 -0.010511 0.001636 0.000000 3 5 0.260D-04 0.478D-02 -382.05065491 1238.132232 -0.002544 0.000090 0.000000 3 6 0.637D-02 0.182D-03 -382.05066155 1238.189375 -0.001134 -0.000134 0.000000 3 7 0.395D-03 0.154D-03 -382.05067567 1238.188281 -0.002114 0.000078 0.000000 4 8 0.192D-03 0.223D-04 -382.05067594 1238.184903 -0.001790 -0.000038 0.000000 5 9 0.291D-04 0.491D-05 -382.05067595 1238.184778 -0.001950 0.000046 0.000000 6 10 0.615D-05 0.906D-06 -382.05067595 1238.184416 -0.001815 -0.000050 0.000000 5 11 0.240D-05 0.125D-05 -382.05067595 1238.184751 -0.001877 0.000004 0.000000 6 12 0.150D-05 0.115D-06 -382.05067595 1238.184734 -0.001892 0.000008 0.000000 7 13 0.159D-06 0.322D-07 -382.05067595 1238.184744 -0.001887 0.000005 0.000000 7 14 0.472D-07 0.652D-08 -382.05067595 1238.184739 -0.001889 0.000008 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050675953396 Nuclear energy 445.85030654 One-electron energy -1400.46725837 Two-electron energy 619.09236932 SCF exchange energy -55.29406724 Factor=0.2000 Density functional -46.52609344 B88=-55.31258959 DIRAC=-49.79076683 LYP= -2.30535159 VWN5= -4.47596212 Virial quotient -1.01651648 !RKS STATE 1.1 DIPOLE MOMENT -0.00188926 0.00000757 0.00000000 Dipole moment /Debye -0.00480170 0.00001923 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS INT KS INT CPU TIMES * 89.82 25.74 27.31 6.07 2.37 9.02 1.62 REAL TIME * 128.55 SEC DISK USED * 26.53 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.007035028 -0.000024668 0.000000000 2 0.002071234 -0.001369705 0.000000000 3 0.000619918 -0.000092115 0.000000000 4 -0.000099896 -0.000149422 0.000000000 5 0.000189434 0.000341744 0.000000000 6 0.001481193 0.000970083 0.000000000 7 0.002345270 0.000611409 0.000000000 8 0.000053703 -0.000073336 0.000000000 9 0.000575538 -0.000107712 0.000000000 10 -0.000114368 -0.000001183 0.000000000 11 -0.000011531 -0.000184025 0.000000000 12 -0.000075744 -0.000020785 0.000000000 13 -0.000088291 0.000130237 0.000000000 14 0.000040782 0.000003848 0.000000000 15 0.000067706 -0.000050584 0.000000000 16 -0.000002408 0.000012806 0.000000000 17 -0.000009874 -0.000023790 0.000000000 18 0.000008912 0.000011969 0.000000000 19 0.000138752 0.000019843 0.000000000 20 -0.000155303 -0.000004613 0.000000000 Starting task 3. CPU= 109.46 sec, Elapsed= 125.20 sec Incrementing variable CY1 by 0.010000 BOH to 0.455054 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.455053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.680927334 1- 6 2.695359285 1- 7 2.828492651 2- 3 2.650131937 2-13 2.076427055 (1.418685751) (1.426322812) (1.496773960) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.47585982 1- 2-13 118.88397574 1- 6- 5 120.79403417 1- 6-11 119.79989957 1- 7- 9 126.83514087 1- 7-15 114.25361249 2- 1- 6 117.73010600 2- 1- 7 119.52105138 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 122.74884262 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.79978961 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773685. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.18 SEC SORT2 READ 773685. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.24 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40247716 1239.846669 0.001012 -0.000524 0.000000 0 2 0.000D+00 0.104D-03 -382.03582502 1236.069813 -0.002015 -0.001842 0.000000 1 3 0.500D-01 0.481D-02 -382.03587809 1236.071662 -0.002013 -0.001841 0.000000 2 4 0.115D-04 0.480D-02 -382.03595720 1236.081453 -0.002008 -0.001841 0.000000 3 5 0.214D-04 0.479D-02 -382.05065402 1238.032465 -0.001018 -0.001445 0.000000 3 6 0.637D-02 0.182D-03 -382.05066097 1238.089303 -0.000211 -0.001628 0.000000 3 7 0.394D-03 0.153D-03 -382.05067482 1238.088131 -0.000933 -0.001412 0.000000 4 8 0.190D-03 0.218D-04 -382.05067508 1238.084906 -0.000616 -0.001518 0.000000 5 9 0.286D-04 0.497D-05 -382.05067509 1238.084782 -0.000770 -0.001478 0.000000 6 10 0.617D-05 0.864D-06 -382.05067509 1238.084414 -0.000642 -0.001502 0.000000 5 11 0.234D-05 0.122D-05 -382.05067509 1238.084750 -0.000702 -0.001495 0.000000 6 12 0.147D-05 0.962D-07 -382.05067509 1238.084738 -0.000718 -0.001487 0.000000 7 13 0.142D-06 0.359D-07 -382.05067509 1238.084747 -0.000712 -0.001490 0.000000 7 14 0.511D-07 0.657D-08 -382.05067509 1238.084742 -0.000714 -0.001489 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050675094593 Nuclear energy 445.79978961 One-electron energy -1400.36717400 Two-electron energy 619.04237087 SCF exchange energy -55.29313535 Factor=0.2000 Density functional -46.52566158 B88=-55.31208704 DIRAC=-49.79023382 LYP= -2.30532385 VWN5= -4.47593624 Virial quotient -1.01652443 !RKS STATE 1.1 DIPOLE MOMENT -0.00071399 -0.00148911 0.00000000 Dipole moment /Debye -0.00181467 -0.00378469 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS INT KS INT CPU TIMES * 134.50 25.91 25.74 27.31 6.07 2.37 9.02 1.62 REAL TIME * 189.30 SEC DISK USED * 26.53 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000010754 0.007218607 0.000000000 2 0.000522691 -0.002640997 0.000000000 3 0.000872465 0.000622474 0.000000000 4 0.000159896 -0.000829737 0.000000000 5 -0.001054883 0.000182357 0.000000000 6 -0.000215684 -0.003155535 0.000000000 7 -0.000260888 -0.001176871 0.000000000 8 -0.000009875 -0.000060063 0.000000000 9 0.000312672 0.000193121 0.000000000 10 -0.000086975 -0.000019727 0.000000000 11 -0.000024352 -0.000107513 0.000000000 12 -0.000149787 -0.000037209 0.000000000 13 0.000248152 -0.000152797 0.000000000 14 0.000003209 0.000016304 0.000000000 15 -0.000318709 -0.000039108 0.000000000 16 -0.000000034 0.000015177 0.000000000 17 -0.000007051 -0.000023824 0.000000000 18 0.000036172 -0.000009143 0.000000000 19 0.000138287 0.000017832 0.000000000 20 -0.000154552 -0.000013349 0.000000000 Starting task 4. CPU= 162.56 sec, Elapsed= 186.03 sec Incrementing variable CY1 by -0.010000 BOH to 0.435054 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.435053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.696094405 1- 6 2.676754542 1- 7 2.832479061 2- 3 2.650131937 2-13 2.076427055 (1.426711820) (1.416477605) (1.498883478) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.19802525 1- 2-13 119.16181032 1- 6- 5 120.95058580 1- 6-11 119.64334794 1- 7- 9 126.43841584 1- 7-15 114.65033751 2- 1- 6 117.85138895 2- 1- 7 118.84649178 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.30211926 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.82130544 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.223E+00 0.250E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773686. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773686. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40136496 1239.890162 -0.000941 0.000530 0.000000 0 2 0.000D+00 0.104D-03 -382.03588559 1236.115358 0.001933 0.001836 0.000000 1 3 0.500D-01 0.479D-02 -382.03588716 1236.115413 0.001933 0.001836 0.000000 2 4 0.341D-06 0.479D-02 -382.02890502 1238.354783 0.000158 0.000533 0.000000 1 5 0.124D-01 0.619D-02 -382.04912436 1238.937908 0.000413 0.001989 0.000000 2 6 0.843D-02 0.157D-02 -382.05066175 1238.078871 0.000963 0.001307 0.000000 3 7 0.195D-02 0.139D-03 -382.05067179 1238.128525 0.000456 0.001714 0.000000 4 8 0.235D-03 0.700D-04 -382.05067462 1238.133270 0.000883 0.001397 0.000000 5 9 0.890D-04 0.144D-04 -382.05067473 1238.130702 0.000627 0.001561 0.000000 6 10 0.216D-04 0.487D-05 -382.05067475 1238.131013 0.000802 0.001461 0.000000 7 11 0.643D-05 0.462D-06 -382.05067475 1238.131006 0.000645 0.001543 0.000000 6 12 0.119D-05 0.568D-06 -382.05067475 1238.130996 0.000737 0.001497 0.000000 7 13 0.692D-06 0.361D-07 -382.05067475 1238.130991 0.000736 0.001494 0.000000 7 14 0.751D-07 0.238D-07 -382.05067475 1238.131003 0.000732 0.001503 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050674748920 Nuclear energy 445.82130544 One-electron energy -1400.41169558 Two-electron energy 619.06550165 SCF exchange energy -55.29339646 Factor=0.2000 Density functional -46.52578626 B88=-55.31222875 DIRAC=-49.79039310 LYP= -2.30533438 VWN5= -4.47594347 Virial quotient -1.01652119 !RKS STATE 1.1 DIPOLE MOMENT 0.00073244 0.00150279 0.00000000 Dipole moment /Debye 0.00186157 0.00381945 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS INT KS INT CPU TIMES * 179.27 25.83 25.91 25.74 27.31 6.07 2.37 9.02 1.62 REAL TIME * 250.12 SEC DISK USED * 26.53 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000088878 -0.007287265 0.000000000 2 -0.000535734 0.002654717 0.000000000 3 -0.000735269 -0.000600560 0.000000000 4 -0.000155596 0.000848332 0.000000000 5 0.001120601 -0.000240345 0.000000000 6 0.000118627 0.003226541 0.000000000 7 0.000273759 0.001295534 0.000000000 8 -0.000002923 -0.000055767 0.000000000 9 -0.000118661 -0.000153386 0.000000000 10 -0.000105286 -0.000021478 0.000000000 11 0.000257517 0.000188884 0.000000000 12 -0.000082613 -0.000040518 0.000000000 13 -0.000222236 0.000141177 0.000000000 14 -0.000026721 -0.000007931 0.000000000 15 0.000318279 0.000011473 0.000000000 16 -0.000001547 0.000011755 0.000000000 17 -0.000010404 -0.000025027 0.000000000 18 -0.000019139 0.000057930 0.000000000 19 0.000138373 0.000019590 0.000000000 20 -0.000122149 -0.000023654 0.000000000 Starting task 5. CPU= 215.80 sec, Elapsed= 246.86 sec Incrementing variable CZ1 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.010000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688521565 1- 6 2.686073021 1- 7 2.830486558 2- 3 2.650131937 2-13 2.076427055 (1.422704446) (1.421408732) (1.497829090) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33630937 1- 2-13 119.02306497 1- 6- 5 120.87180153 1- 6-11 119.72166816 1- 7- 9 126.63637275 1- 7-15 114.45195209 2- 1- 6 117.79009541 2- 1- 7 119.18195661 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02396018 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81007073 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 6.029 MB (compressed) written to integral file ( 45.3%) Node minimum: 6.029 MB, node maximum: 6.029 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 913731. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.15 SEC SORT2 READ 913731. AND WROTE 1675365. INTEGRALS IN 23 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40195518 1239.867769 0.000015 -0.000001 -0.000862 0 2 0.000D+00 0.100D-03 -382.03588441 1236.091636 -0.000064 0.000002 0.000462 1 3 0.500D-01 0.480D-02 -382.03590798 1236.092462 -0.000064 0.000002 0.000462 2 4 0.510D-05 0.480D-02 -382.04903460 1238.941746 -0.000037 0.000002 0.000258 2 5 0.656D-02 0.163D-02 -382.05068979 1238.060489 -0.000027 -0.000001 0.000279 3 6 0.200D-02 0.145D-03 -382.05069432 1238.106291 -0.000026 -0.000001 0.000270 3 7 0.307D-03 0.125D-03 -382.05070307 1238.110354 -0.000026 0.000000 0.000273 4 8 0.153D-03 0.195D-04 -382.05070328 1238.106922 -0.000026 -0.000001 0.000276 5 9 0.261D-04 0.485D-05 -382.05070329 1238.107149 -0.000026 0.000000 0.000274 6 10 0.637D-05 0.903D-06 -382.05070329 1238.107077 -0.000026 -0.000001 0.000275 6 11 0.116D-05 0.411D-07 -382.05070329 1238.107056 -0.000027 0.000001 0.000275 6 12 0.935D-07 0.302D-07 -382.05070329 1238.107067 -0.000026 -0.000003 0.000275 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050703292109 Nuclear energy 445.81007073 One-electron energy -1400.38860076 Two-electron energy 619.05353367 SCF exchange energy -55.29324349 Factor=0.2000 Density functional -46.52570693 B88=-55.31213802 DIRAC=-49.79029281 LYP= -2.30532808 VWN5= -4.47593884 Virial quotient -1.01652323 !RKS STATE 1.1 DIPOLE MOMENT -0.00002597 -0.00000322 0.00027451 Dipole moment /Debye -0.00006600 -0.00000819 0.00069770 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 9.00 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS INT KS INT CPU TIMES * 220.96 22.70 25.83 25.91 25.74 27.31 6.07 2.37 9.02 1.62 REAL TIME * 314.19 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000001257 -0.000008451 0.001578596 2 -0.000032553 0.000033302 -0.000665859 3 0.000068299 0.000010803 0.000070037 4 0.000003057 0.000008733 -0.000089487 5 0.000030007 -0.000029229 0.000069336 6 -0.000069429 -0.000015622 -0.000674459 7 0.000008840 0.000058479 -0.000633866 8 -0.000006587 -0.000057761 -0.000009833 9 0.000095808 0.000020681 0.000054672 10 -0.000096150 -0.000020603 -0.000000405 11 0.000116104 0.000039152 0.000027721 12 -0.000116125 -0.000038793 0.000088406 13 0.000011855 -0.000004499 0.000024559 14 -0.000011755 0.000004076 0.000088003 15 0.000000706 -0.000013628 0.000023613 16 -0.000000797 0.000013371 0.000001012 17 -0.000008609 -0.000024397 0.000001525 18 0.000008635 0.000024484 0.000129290 19 0.000138325 0.000018595 -0.000000795 20 -0.000138373 -0.000018693 -0.000082065 Starting task 6. CPU= 264.89 sec, Elapsed= 311.05 sec Incrementing variable CX2 by 0.010000 BOH to 0.934079 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.934078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.681995280 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.659999746 2-13 2.072979542 (1.419250884) (1.421398882) (1.497819742) (1.407611348) (1.096973611) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.20951432 1- 2-13 119.44452709 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.95341906 2- 1- 7 119.02123140 2- 3- 4 120.83706662 2- 3-12 119.44103854 3- 2-13 119.34595859 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.79166054 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683161. AND WROTE 773636. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773636. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40115965 1239.832454 0.001458 -0.001765 0.000000 0 2 0.000D+00 0.888D-04 -382.03585395 1236.061159 -0.008040 0.007139 0.000000 1 3 0.500D-01 0.480D-02 -382.03586243 1236.061454 -0.008038 0.007137 0.000000 2 4 0.183D-05 0.480D-02 -382.02878085 1238.289435 0.008615 -0.008489 0.000000 1 5 0.125D-01 0.621D-02 -382.04912633 1238.880226 -0.003830 0.001785 0.000000 2 6 0.844D-02 0.157D-02 -382.05066138 1238.020595 -0.002490 0.001661 0.000000 3 7 0.194D-02 0.135D-03 -382.05067101 1238.071056 -0.001121 0.000038 0.000000 4 8 0.229D-03 0.673D-04 -382.05067364 1238.075063 -0.002245 0.001212 0.000000 5 9 0.867D-04 0.145D-04 -382.05067376 1238.072586 -0.001575 0.000581 0.000000 6 10 0.219D-04 0.509D-05 -382.05067377 1238.072870 -0.002003 0.000971 0.000000 7 11 0.694D-05 0.102D-05 -382.05067377 1238.072901 -0.001725 0.000718 0.000000 6 12 0.216D-05 0.815D-06 -382.05067377 1238.072866 -0.001848 0.000833 0.000000 7 13 0.101D-05 0.553D-07 -382.05067377 1238.072855 -0.001846 0.000825 0.000000 7 14 0.137D-06 0.712D-07 -382.05067377 1238.072865 -0.001846 0.000829 0.000000 8 15 0.787D-07 0.238D-08 -382.05067377 1238.072866 -0.001846 0.000829 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050673773045 Nuclear energy 445.79166054 One-electron energy -1400.35326988 Two-electron energy 619.03643312 SCF exchange energy -55.29297674 Factor=0.2000 Density functional -46.52549755 B88=-55.31190376 DIRAC=-49.79001684 LYP= -2.30530852 VWN5= -4.47592418 Virial quotient -1.01652577 !RKS STATE 1.1 DIPOLE MOMENT -0.00184636 0.00082877 0.00000000 Dipole moment /Debye -0.00469267 0.00210638 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS INT KS INT CPU TIMES * 267.60 27.45 22.70 25.83 25.91 25.74 27.31 6.07 2.37 9.02 1.62 REAL TIME * 377.10 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.002104735 0.000539234 0.000000000 2 0.007493312 0.000557990 0.000000000 3 -0.003647661 0.000163192 0.000000000 4 -0.000154608 -0.001076827 0.000000000 5 -0.000736744 0.000240947 0.000000000 6 0.000680929 0.000520551 0.000000000 7 -0.000442877 0.000376474 0.000000000 8 0.000094535 -0.000066635 0.000000000 9 0.000124986 -0.000050615 0.000000000 10 -0.000113535 0.000009119 0.000000000 11 0.000100851 -0.000002098 0.000000000 12 -0.000250586 -0.000151167 0.000000000 13 -0.001046215 -0.001107011 0.000000000 14 -0.000016796 0.000012068 0.000000000 15 0.000019129 0.000012518 0.000000000 16 0.000001852 0.000015084 0.000000000 17 -0.000008536 -0.000024531 0.000000000 18 0.000004723 0.000033617 0.000000000 19 0.000140122 0.000018297 0.000000000 20 -0.000138147 -0.000020209 0.000000000 Starting task 7. CPU= 319.61 sec, Elapsed= 373.70 sec Incrementing variable CX2 by -0.010000 BOH to 0.914079 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.914078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.695032045 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.640265123 2-13 2.079916932 (1.426149644) (1.421398882) (1.497819742) (1.397168234) (1.100644720) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.46254197 1- 2-13 118.60369101 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.63018545 2- 1- 7 119.34446501 2- 3- 4 120.90727258 2- 3-12 119.37083259 3- 2-13 119.93376701 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.82966719 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773716. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773716. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40268546 1239.904892 -0.001443 0.001789 0.000000 0 2 0.000D+00 0.889D-04 -382.03585113 1236.124400 0.008131 -0.007110 0.000000 1 3 0.500D-01 0.480D-02 -382.03588367 1236.125544 0.008120 -0.007101 0.000000 2 4 0.704D-05 0.480D-02 -382.04900120 1238.978596 0.004849 -0.001738 0.000000 2 5 0.656D-02 0.163D-02 -382.05065898 1238.096591 0.002395 -0.001693 0.000000 3 6 0.200D-02 0.146D-03 -382.05066346 1238.142344 0.000917 0.000527 0.000000 3 7 0.312D-03 0.127D-03 -382.05067255 1238.146626 0.002245 -0.001257 0.000000 4 8 0.156D-03 0.197D-04 -382.05067276 1238.143200 0.001629 -0.000586 0.000000 5 9 0.266D-04 0.503D-05 -382.05067278 1238.143394 0.001997 -0.000935 0.000000 6 10 0.687D-05 0.130D-05 -382.05067278 1238.143360 0.001738 -0.000704 0.000000 7 11 0.220D-05 0.815D-06 -382.05067278 1238.143330 0.001857 -0.000808 0.000000 7 12 0.100D-05 0.316D-07 -382.05067278 1238.143317 0.001850 -0.000804 0.000000 7 13 0.906D-07 0.340D-07 -382.05067278 1238.143325 0.001860 -0.000811 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050672777547 Nuclear energy 445.82966719 One-electron energy -1400.42605012 Two-electron energy 619.07166226 SCF exchange energy -55.29355646 Factor=0.2000 Density functional -46.52595210 B88=-55.31241401 DIRAC=-49.79061257 LYP= -2.30534992 VWN5= -4.47595564 Virial quotient -1.01651979 !RKS STATE 1.1 DIPOLE MOMENT 0.00185973 -0.00081050 0.00000000 Dipole moment /Debye 0.00472666 -0.00205996 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS INT KS CPU TIMES * 310.78 24.26 27.45 22.70 25.83 25.91 25.74 27.31 6.07 2.37 9.02 REAL TIME * 436.19 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.002074477 -0.000518907 0.000000000 2 -0.007671070 -0.000560074 0.000000000 3 0.003915026 -0.000117692 0.000000000 4 0.000164827 0.001098629 0.000000000 5 0.000797589 -0.000301531 0.000000000 6 -0.000817602 -0.000542886 0.000000000 7 0.000450994 -0.000258251 0.000000000 8 -0.000108947 -0.000049175 0.000000000 9 0.000066964 0.000091676 0.000000000 10 -0.000078496 -0.000050298 0.000000000 11 0.000131347 0.000079865 0.000000000 12 0.000021325 0.000073693 0.000000000 13 0.001079987 0.001093900 0.000000000 14 -0.000006858 -0.000003758 0.000000000 15 -0.000018229 -0.000039352 0.000000000 16 -0.000003444 0.000011608 0.000000000 17 -0.000008705 -0.000024319 0.000000000 18 0.000012806 0.000015285 0.000000000 19 0.000136520 0.000018899 0.000000000 20 -0.000138512 -0.000017315 0.000000000 Starting task 8. CPU= 370.17 sec, Elapsed= 432.86 sec Incrementing variable CY2 by 0.010000 BOH to 2.493895 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.493895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.696094405 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.651773910 2-13 2.067050844 (1.426711820) (1.421398882) (1.497819742) (1.403258422) (1.093836279) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 120.98482580 1- 2-13 119.06566188 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.92993585 2- 1- 7 119.04471461 2- 3- 4 121.08523834 2- 3-12 119.19286682 3- 2-13 119.94951232 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.72326404 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.250E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773647. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.32 SEC SORT2 READ 773647. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.23 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40224408 1239.696871 -0.000532 -0.000794 0.000000 0 2 0.000D+00 0.803D-04 -382.03586297 1235.923040 0.004512 0.000324 0.000000 1 3 0.500D-01 0.480D-02 -382.03586588 1235.923142 0.004512 0.000324 0.000000 2 4 0.629D-06 0.480D-02 -382.02884565 1238.157719 -0.005377 0.000818 0.000000 1 5 0.125D-01 0.620D-02 -382.04911731 1238.744753 0.001736 -0.000198 0.000000 2 6 0.844D-02 0.157D-02 -382.05065709 1237.885401 0.001168 0.000152 0.000000 3 7 0.195D-02 0.137D-03 -382.05066692 1237.935342 0.000318 0.000457 0.000000 4 8 0.230D-03 0.676D-04 -382.05066956 1237.939622 0.000955 0.000119 0.000000 5 9 0.869D-04 0.145D-04 -382.05066968 1237.937133 0.000601 0.000325 0.000000 6 10 0.217D-04 0.493D-05 -382.05066970 1237.937440 0.000819 0.000191 0.000000 7 11 0.650D-05 0.470D-06 -382.05066970 1237.937434 0.000635 0.000317 0.000000 6 12 0.126D-05 0.586D-06 -382.05066970 1237.937423 0.000742 0.000239 0.000000 7 13 0.740D-06 0.432D-07 -382.05066970 1237.937416 0.000742 0.000246 0.000000 7 14 0.945D-07 0.323D-07 -382.05066970 1237.937432 0.000737 0.000237 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050669695618 Nuclear energy 445.72326404 One-electron energy -1400.21758130 Two-electron energy 618.96871604 SCF exchange energy -55.29226665 Factor=0.2000 Density functional -46.52506847 B88=-55.31143591 DIRAC=-49.78944798 LYP= -2.30525867 VWN5= -4.47589081 Virial quotient -1.01653194 !RKS STATE 1.1 DIPOLE MOMENT 0.00073663 0.00023736 0.00000000 Dipole moment /Debye 0.00187221 0.00060328 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS INT CPU TIMES * 355.60 25.86 24.26 27.45 22.70 25.83 25.91 25.74 27.31 6.07 2.37 REAL TIME * 496.88 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.001351587 -0.002636294 0.000000000 2 0.000580155 0.008277467 0.000000000 3 -0.000821434 -0.001531183 0.000000000 4 -0.000365836 0.000219555 0.000000000 5 0.000300965 -0.000111720 0.000000000 6 -0.000127523 -0.000607364 0.000000000 7 0.000070205 0.000122239 0.000000000 8 -0.000023300 -0.000121942 0.000000000 9 0.000025779 0.000030751 0.000000000 10 -0.000081930 -0.000026650 0.000000000 11 0.000090310 0.000002181 0.000000000 12 0.000169331 0.000051084 0.000000000 13 -0.001113947 -0.003708329 0.000000000 14 -0.000005871 0.000014618 0.000000000 15 -0.000020527 0.000001208 0.000000000 16 -0.000017819 0.000011704 0.000000000 17 -0.000010995 -0.000022362 0.000000000 18 0.000003815 0.000032384 0.000000000 19 0.000135954 0.000022466 0.000000000 20 -0.000138921 -0.000019810 0.000000000 Starting task 9. CPU= 423.18 sec, Elapsed= 493.63 sec Incrementing variable CY2 by -0.010000 BOH to 2.473895 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.473895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.680927334 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.648526704 2-13 2.085809060 (1.418685751) (1.421398882) (1.497819742) (1.401540075) (1.103762700) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.68932066 1- 2-13 118.97925950 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.65210128 2- 1- 7 119.32254918 2- 3- 4 120.65857806 2- 3-12 119.61952710 3- 2-13 119.33141984 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.89772223 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.223E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773731. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773731. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40159957 1240.039829 0.000533 0.000782 0.000000 0 2 0.000D+00 0.806D-04 -382.03583854 1236.261557 -0.004534 -0.000452 0.000000 1 3 0.500D-01 0.480D-02 -382.03586789 1236.262583 -0.004527 -0.000453 0.000000 2 4 0.635D-05 0.480D-02 -382.04900215 1239.113728 -0.002541 0.000179 0.000000 2 5 0.656D-02 0.163D-02 -382.05065693 1238.231030 -0.001067 -0.000246 0.000000 3 6 0.200D-02 0.145D-03 -382.05066144 1238.277362 -0.000302 -0.000548 0.000000 3 7 0.308D-03 0.125D-03 -382.05067026 1238.281264 -0.000911 -0.000186 0.000000 4 8 0.154D-03 0.194D-04 -382.05067046 1238.277830 -0.000667 -0.000357 0.000000 5 9 0.261D-04 0.485D-05 -382.05067048 1238.278054 -0.000806 -0.000272 0.000000 6 10 0.641D-05 0.950D-06 -382.05067048 1238.277990 -0.000679 -0.000350 0.000000 6 11 0.140D-05 0.417D-06 -382.05067048 1238.277854 -0.000828 -0.000254 0.000000 6 12 0.112D-05 0.564D-06 -382.05067048 1238.277965 -0.000753 -0.000304 0.000000 7 13 0.675D-06 0.131D-07 -382.05067048 1238.277971 -0.000753 -0.000302 0.000000 6 14 0.260D-07 0.857D-08 -382.05067048 1238.277965 -0.000752 -0.000306 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050670476087 Nuclear energy 445.89772223 One-electron energy -1400.56100829 Two-electron energy 619.13898262 SCF exchange energy -55.29424273 Factor=0.2000 Density functional -46.52636704 B88=-55.31286543 DIRAC=-49.79116391 LYP= -2.30539885 VWN5= -4.47598817 Virial quotient -1.01651389 !RKS STATE 1.1 DIPOLE MOMENT -0.00075208 -0.00030555 0.00000000 Dipole moment /Debye -0.00191147 -0.00077657 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 400.51 25.86 25.86 24.26 27.45 22.70 25.83 25.91 25.74 27.31 6.07 REAL TIME * 557.66 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.001406879 0.002659242 0.000000000 2 -0.000538252 -0.008162491 0.000000000 3 0.000949647 0.001547339 0.000000000 4 0.000373971 -0.000203182 0.000000000 5 -0.000241686 0.000053506 0.000000000 6 -0.000008904 0.000591740 0.000000000 7 -0.000058406 -0.000006363 0.000000000 8 0.000010596 0.000006270 0.000000000 9 0.000166576 0.000010668 0.000000000 10 -0.000110661 -0.000014157 0.000000000 11 0.000142003 0.000076084 0.000000000 12 -0.000400531 -0.000128842 0.000000000 13 0.001091646 0.003602939 0.000000000 14 -0.000017992 -0.000006477 0.000000000 15 0.000022303 -0.000028431 0.000000000 16 0.000016279 0.000014960 0.000000000 17 -0.000006323 -0.000026484 0.000000000 18 0.000013659 0.000016429 0.000000000 19 0.000140707 0.000014786 0.000000000 20 -0.000137754 -0.000017536 0.000000000 Starting task 10. CPU= 476.31 sec, Elapsed= 554.49 sec Incrementing variable CZ2 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.010000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688521565 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650150804 2-13 2.076451134 (1.422704446) (1.421398882) (1.497819742) (1.402399512) (1.098810699) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33511952 1- 2-13 119.02152261 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79120152 2- 1- 7 119.18301869 2- 3- 4 120.87179505 2- 3-12 119.40583637 3- 2-13 119.63835634 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81011113 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 6.029 MB (compressed) written to integral file ( 45.2%) Node minimum: 6.029 MB, node maximum: 6.029 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 915391. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 1.65 SEC SORT2 READ 915391. AND WROTE 1675365. INTEGRALS IN 23 RECORDS. CPU TIME: 0.14 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40195250 1239.867853 -0.000005 0.000004 -0.001127 0 2 0.000D+00 0.934D-04 -382.03588511 1236.091727 0.000021 -0.000025 -0.000461 1 3 0.500D-01 0.480D-02 -382.03590589 1236.092455 0.000021 -0.000025 -0.000461 2 4 0.449D-05 0.480D-02 -382.04903544 1238.941833 0.000011 -0.000017 -0.001037 2 5 0.656D-02 0.163D-02 -382.05069062 1238.060569 0.000004 -0.000014 -0.000849 3 6 0.200D-02 0.145D-03 -382.05069515 1238.106371 0.000002 -0.000013 -0.000963 3 7 0.307D-03 0.125D-03 -382.05070390 1238.110434 0.000003 -0.000013 -0.000900 4 8 0.153D-03 0.195D-04 -382.05070411 1238.107002 0.000003 -0.000014 -0.000909 5 9 0.261D-04 0.485D-05 -382.05070412 1238.107229 0.000003 -0.000013 -0.000908 6 10 0.637D-05 0.903D-06 -382.05070413 1238.107157 0.000003 -0.000014 -0.000908 6 11 0.116D-05 0.408D-07 -382.05070413 1238.107136 0.000003 -0.000012 -0.000908 6 12 0.923D-07 0.295D-07 -382.05070413 1238.107147 0.000003 -0.000015 -0.000908 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050704125088 Nuclear energy 445.81011113 One-electron energy -1400.38868221 Two-electron energy 619.05357364 SCF exchange energy -55.29324289 Factor=0.2000 Density functional -46.52570669 B88=-55.31213768 DIRAC=-49.79029266 LYP= -2.30532811 VWN5= -4.47593884 Virial quotient -1.01652324 !RKS STATE 1.1 DIPOLE MOMENT 0.00000277 -0.00001521 -0.00090781 Dipole moment /Debye 0.00000703 -0.00003865 -0.00230727 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.99 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 442.41 22.76 25.86 25.86 24.26 27.45 22.70 25.83 25.91 25.74 27.31 REAL TIME * 624.79 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000000020 -0.000011497 -0.000665847 2 -0.000030955 0.000025716 0.001412040 3 0.000063536 0.000011246 -0.000623721 4 0.000003359 0.000008372 0.000069323 5 0.000029906 -0.000029633 -0.000071525 6 -0.000068434 -0.000010945 0.000065249 7 0.000006367 0.000057929 0.000039665 8 -0.000006421 -0.000057779 0.000069045 9 0.000095990 0.000020676 0.000014366 10 -0.000096138 -0.000020532 -0.000004574 11 0.000116247 0.000038927 0.000077287 12 -0.000115919 -0.000038998 0.000037066 13 0.000014285 0.000002478 -0.000398651 14 -0.000011839 0.000004130 -0.000009031 15 0.000000796 -0.000013477 -0.000009444 16 -0.000000772 0.000013387 -0.000000007 17 -0.000008649 -0.000024413 -0.000003348 18 0.000008661 0.000024424 0.000000304 19 0.000138331 0.000018633 0.000001460 20 -0.000138329 -0.000018645 0.000000343 Starting task 11. CPU= 525.01 sec, Elapsed= 622.58 sec Incrementing variable CX3 by 0.010000 BOH to -1.680889 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.680889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.640265123 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.397168234) (1.098797956) 3- 4 2.689740060 3-12 2.080564947 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.423349245) (1.100987635) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.30131701 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 121.10542860 2- 3-12 119.58560195 3- 2-13 119.67539811 3- 4- 5 117.59325439 3- 4- 8 123.22350556 4- 3-12 119.30896946 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.85091562 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.215E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683374. AND WROTE 773778. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 3.61 SEC SORT2 READ 773778. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.22 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40254017 1239.947572 -0.000214 0.002022 0.000000 0 2 0.000D+00 0.857D-04 -382.03586582 1236.165547 -0.001305 -0.007731 0.000000 1 3 0.500D-01 0.480D-02 -382.03588011 1236.166050 -0.001304 -0.007726 0.000000 2 4 0.309D-05 0.480D-02 -382.04899827 1239.020835 -0.001464 -0.002572 0.000000 2 5 0.656D-02 0.163D-02 -382.04564141 1237.209832 -0.000804 0.001901 0.000000 2 6 0.528D-02 0.290D-02 -382.05066813 1238.182320 -0.001066 -0.000686 0.000000 3 7 0.339D-02 0.614D-04 -382.05067003 1238.186281 -0.001173 -0.001222 0.000000 4 8 0.903D-04 0.273D-04 -382.05067045 1238.185015 -0.001159 -0.000918 0.000000 5 9 0.338D-04 0.509D-05 -382.05067046 1238.185529 -0.001130 -0.001012 0.000000 6 10 0.752D-05 0.124D-05 -382.05067047 1238.185279 -0.001160 -0.000985 0.000000 7 11 0.200D-05 0.681D-06 -382.05067047 1238.185192 -0.001143 -0.000979 0.000000 5 12 0.944D-06 0.196D-06 -382.05067047 1238.185276 -0.001144 -0.000997 0.000000 6 13 0.265D-06 0.670D-07 -382.05067047 1238.185268 -0.001146 -0.000986 0.000000 7 14 0.870D-07 0.133D-07 -382.05067047 1238.185255 -0.001144 -0.000992 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050670465860 Nuclear energy 445.85091562 One-electron energy -1400.46804267 Two-electron energy 619.09262737 SCF exchange energy -55.29388600 Factor=0.2000 Density functional -46.52617079 B88=-55.31265776 DIRAC=-49.79089796 LYP= -2.30537131 VWN5= -4.47597161 Virial quotient -1.01651661 !RKS STATE 1.1 DIPOLE MOMENT -0.00114357 -0.00099244 0.00000000 Dipole moment /Debye -0.00290646 -0.00252237 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 487.30 25.78 22.76 25.86 25.86 24.26 27.45 22.70 25.83 25.91 25.74 REAL TIME * 699.72 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000555855 0.000797114 0.000000000 2 -0.003876005 -0.000869588 0.000000000 3 0.008096336 -0.000622627 0.000000000 4 -0.001547603 -0.000154465 0.000000000 5 0.000780306 -0.000089380 0.000000000 6 -0.000578779 -0.000435686 0.000000000 7 0.000075362 0.000067098 0.000000000 8 -0.000257578 -0.000390834 0.000000000 9 0.000064144 0.000035530 0.000000000 10 -0.000060069 -0.000070360 0.000000000 11 0.000116742 0.000028488 0.000000000 12 -0.002101484 0.001612579 0.000000000 13 -0.000048175 0.000058319 0.000000000 14 -0.000048175 0.000044604 0.000000000 15 0.000002495 -0.000013726 0.000000000 16 -0.000054057 0.000014337 0.000000000 17 -0.000003915 -0.000025792 0.000000000 18 0.000006684 0.000024956 0.000000000 19 0.000127467 0.000007734 0.000000000 20 -0.000137840 -0.000018300 0.000000000 Starting task 12. CPU= 577.35 sec, Elapsed= 696.13 sec Incrementing variable CX3 by -0.010000 BOH to -1.700889 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.700889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.659999746 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.407611348) (1.098797956) 3- 4 2.682400970 3-12 2.068046551 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.419465566) (1.094363185) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.37152297 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.63836844 2- 3-12 119.22496912 3- 2-13 119.60519216 3- 4- 5 117.99010859 3- 4- 8 122.82665136 4- 3-12 120.13666244 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.77033841 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.217E+00 0.223E+00 0.250E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683325. AND WROTE 773618. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773618. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40131020 1239.789639 0.000193 -0.002002 0.000000 0 2 0.000D+00 0.855D-04 -382.03583701 1236.019735 0.001299 0.007709 0.000000 1 3 0.500D-01 0.480D-02 -382.03585989 1236.020531 0.001298 0.007702 0.000000 2 4 0.495D-05 0.480D-02 -382.04900734 1238.864505 0.001416 0.002616 0.000000 2 5 0.656D-02 0.163D-02 -382.05065853 1237.984535 0.001236 0.001520 0.000000 3 6 0.199D-02 0.146D-03 -382.05066276 1238.029311 0.001042 0.000255 0.000000 3 7 0.312D-03 0.128D-03 -382.05067201 1238.034100 0.001147 0.001187 0.000000 4 8 0.157D-03 0.197D-04 -382.05067222 1238.030604 0.001177 0.000905 0.000000 5 9 0.265D-04 0.490D-05 -382.05067224 1238.030809 0.001128 0.001016 0.000000 6 10 0.660D-05 0.116D-05 -382.05067224 1238.030758 0.001177 0.000966 0.000000 7 11 0.191D-05 0.804D-06 -382.05067224 1238.030739 0.001152 0.000973 0.000000 7 12 0.932D-06 0.775D-07 -382.05067224 1238.030718 0.001149 0.001003 0.000000 7 13 0.230D-06 0.124D-06 -382.05067224 1238.030727 0.001152 0.000983 0.000000 8 14 0.146D-06 0.591D-08 -382.05067224 1238.030728 0.001151 0.000984 0.000000 7 15 0.106D-07 0.262D-08 -382.05067224 1238.030728 0.001152 0.000983 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050672238189 Nuclear energy 445.77033841 One-electron energy -1400.31110039 Two-electron energy 619.01536422 SCF exchange energy -55.29263931 Factor=0.2000 Density functional -46.52527448 B88=-55.31165488 DIRAC=-49.78972603 LYP= -2.30528688 VWN5= -4.47590796 Virial quotient -1.01652902 !RKS STATE 1.1 DIPOLE MOMENT 0.00115242 0.00098340 0.00000000 Dipole moment /Debye 0.00292897 0.00249939 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 533.50 27.41 25.78 22.76 25.86 25.86 24.26 27.45 22.70 25.83 25.91 REAL TIME * 761.95 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000543145 -0.000810712 0.000000000 2 0.003686625 0.000902085 0.000000000 3 -0.007837409 0.000699675 0.000000000 4 0.001552418 0.000179367 0.000000000 5 -0.000718173 0.000029412 0.000000000 6 0.000441164 0.000411509 0.000000000 7 -0.000061610 0.000048824 0.000000000 8 0.000246596 0.000277592 0.000000000 9 0.000127831 0.000005750 0.000000000 10 -0.000131522 0.000029647 0.000000000 11 0.000115544 0.000049190 0.000000000 12 0.001881240 -0.001730031 0.000000000 13 0.000069985 -0.000066922 0.000000000 14 0.000024519 -0.000036356 0.000000000 15 -0.000000866 -0.000013054 0.000000000 16 0.000052703 0.000012534 0.000000000 17 -0.000013418 -0.000023000 0.000000000 18 0.000010671 0.000023905 0.000000000 19 0.000149410 0.000029586 0.000000000 20 -0.000138851 -0.000019002 0.000000000 Starting task 13. CPU= 631.80 sec, Elapsed= 758.42 sec Incrementing variable CY3 by 0.010000 BOH to 2.063616 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.063616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.648526704 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.401540075) (1.098797956) 3- 4 2.695359285 3-12 2.066501728 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.426322812) (1.093545700) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.55001153 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.58057333 2- 3-12 119.79307097 3- 2-13 119.42670359 3- 4- 5 117.86941514 3- 4- 8 122.94734481 4- 3-12 119.62635570 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.73515704 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773645. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773645. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40277623 1239.720145 0.000545 -0.000133 0.000000 0 2 0.000D+00 0.889D-04 -382.03585457 1235.943501 -0.005107 -0.002965 0.000000 1 3 0.500D-01 0.480D-02 -382.03586686 1235.943931 -0.005104 -0.002963 0.000000 2 4 0.266D-05 0.480D-02 -382.04900262 1238.793475 -0.003205 -0.001300 0.000000 2 5 0.656D-02 0.163D-02 -382.04565691 1236.986012 0.002204 0.000687 0.000000 2 6 0.527D-02 0.289D-02 -382.05066950 1237.956203 -0.000915 -0.000035 0.000000 3 7 0.338D-02 0.629D-04 -382.05067150 1237.960295 -0.001204 -0.000684 0.000000 4 8 0.920D-04 0.274D-04 -382.05067193 1237.959017 -0.001093 -0.000326 0.000000 5 9 0.340D-04 0.512D-05 -382.05067194 1237.959517 -0.001092 -0.000457 0.000000 6 10 0.760D-05 0.123D-05 -382.05067194 1237.959273 -0.001108 -0.000403 0.000000 7 11 0.203D-05 0.673D-06 -382.05067194 1237.959187 -0.001095 -0.000413 0.000000 5 12 0.953D-06 0.193D-06 -382.05067194 1237.959270 -0.001098 -0.000428 0.000000 6 13 0.262D-06 0.687D-07 -382.05067194 1237.959261 -0.001099 -0.000417 0.000000 7 14 0.876D-07 0.135D-07 -382.05067194 1237.959248 -0.001097 -0.000423 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050671943412 Nuclear energy 445.73515704 One-electron energy -1400.24027336 Two-electron energy 618.97962406 SCF exchange energy -55.29242848 Factor=0.2000 Density functional -46.52517969 B88=-55.31156135 DIRAC=-49.78959207 LYP= -2.30526847 VWN5= -4.47589835 Virial quotient -1.01653030 !RKS STATE 1.1 DIPOLE MOMENT -0.00109693 -0.00042341 0.00000000 Dipole moment /Debye -0.00278793 -0.00107612 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 578.06 25.73 27.41 25.78 22.76 25.86 25.86 24.26 27.45 22.70 25.83 REAL TIME * 822.02 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000099241 0.000601229 0.000000000 2 0.000114515 -0.001508291 0.000000000 3 -0.000646121 0.007827494 0.000000000 4 -0.000950799 -0.003136600 0.000000000 5 0.000559988 -0.000625786 0.000000000 6 -0.000490586 -0.000328554 0.000000000 7 0.000068493 0.000008637 0.000000000 8 -0.000217416 -0.000044924 0.000000000 9 0.000087505 0.000040214 0.000000000 10 -0.000033989 -0.000070363 0.000000000 11 0.000106592 0.000043409 0.000000000 12 0.001571300 -0.002806920 0.000000000 13 -0.000320235 0.000012000 0.000000000 14 0.000012914 -0.000011549 0.000000000 15 0.000002180 -0.000014563 0.000000000 16 0.000017255 0.000020324 0.000000000 17 -0.000006393 -0.000029875 0.000000000 18 0.000012894 0.000021790 0.000000000 19 0.000152310 0.000022722 0.000000000 20 -0.000139648 -0.000020395 0.000000000 Starting task 14. CPU= 684.82 sec, Elapsed= 819.00 sec Incrementing variable CY3 by -0.010000 BOH to 2.043616 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.043616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.651773910 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.403258422) (1.098797956) 3- 4 2.676754542 3-12 2.082099335 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.416477605) (1.101799598) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.12335124 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 121.16378524 2- 3-12 119.02062302 3- 2-13 119.85336388 3- 4- 5 117.71286351 3- 4- 8 123.10389644 4- 3-12 119.81559174 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.88590843 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.223E+00 0.250E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683344. AND WROTE 773733. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773733. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40106471 1240.016666 -0.000560 0.000127 0.000000 0 2 0.000D+00 0.893D-04 -382.03584979 1236.241427 0.005112 0.002925 0.000000 1 3 0.500D-01 0.480D-02 -382.03587834 1236.242426 0.005106 0.002922 0.000000 2 4 0.618D-05 0.480D-02 -382.04900409 1239.091484 0.003138 0.001283 0.000000 2 5 0.656D-02 0.163D-02 -382.05065846 1238.209748 0.001320 0.000860 0.000000 3 6 0.200D-02 0.145D-03 -382.05066292 1238.255421 0.000946 -0.000402 0.000000 3 7 0.308D-03 0.125D-03 -382.05067175 1238.259706 0.001073 0.000673 0.000000 4 8 0.154D-03 0.196D-04 -382.05067196 1238.256215 0.001142 0.000291 0.000000 5 9 0.263D-04 0.493D-05 -382.05067198 1238.256434 0.001069 0.000446 0.000000 6 10 0.662D-05 0.115D-05 -382.05067198 1238.256385 0.001142 0.000363 0.000000 7 11 0.191D-05 0.785D-06 -382.05067198 1238.256364 0.001103 0.000390 0.000000 7 12 0.924D-06 0.701D-07 -382.05067198 1238.256345 0.001102 0.000417 0.000000 7 13 0.205D-06 0.115D-06 -382.05067198 1238.256353 0.001104 0.000399 0.000000 8 14 0.132D-06 0.540D-08 -382.05067198 1238.256354 0.001103 0.000399 0.000000 7 15 0.105D-07 0.252D-08 -382.05067198 1238.256354 0.001104 0.000399 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050671977443 Nuclear energy 445.88590843 One-electron energy -1400.53849728 Two-electron energy 619.12817704 SCF exchange energy -55.29408869 Factor=0.2000 Density functional -46.52626017 B88=-55.31274504 DIRAC=-49.79102520 LYP= -2.30538932 VWN5= -4.47598088 Virial quotient -1.01651545 !RKS STATE 1.1 DIPOLE MOMENT 0.00110443 0.00039871 0.00000000 Dipole moment /Debye 0.00280700 0.00101336 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 624.55 27.21 25.73 27.41 25.78 22.76 25.86 25.86 24.26 27.45 22.70 REAL TIME * 885.00 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000105227 -0.000621774 0.000000000 2 -0.000166862 0.001570482 0.000000000 3 0.000676293 -0.007862824 0.000000000 4 0.001001806 0.003245446 0.000000000 5 -0.000503479 0.000573647 0.000000000 6 0.000356504 0.000307821 0.000000000 7 -0.000055714 0.000107291 0.000000000 8 0.000206530 -0.000069837 0.000000000 9 0.000104877 0.000000797 0.000000000 10 -0.000159172 0.000029936 0.000000000 11 0.000125845 0.000034341 0.000000000 12 -0.001747321 0.002685775 0.000000000 13 0.000341650 -0.000021090 0.000000000 14 -0.000036803 0.000020103 0.000000000 15 -0.000000547 -0.000012233 0.000000000 16 -0.000018776 0.000006547 0.000000000 17 -0.000010814 -0.000018880 0.000000000 18 0.000004448 0.000027062 0.000000000 19 0.000123796 0.000014272 0.000000000 20 -0.000137034 -0.000016880 0.000000000 Starting task 15. CPU= 739.73 sec, Elapsed= 881.83 sec Incrementing variable CZ3 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.010000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650150804 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402399512) (1.098797956) 3- 4 2.686073021 3-12 2.074315192 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421408732) (1.097680407) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33630233 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87061993 2- 3-12 119.40426473 3- 2-13 119.63993233 3- 4- 5 117.79120114 3- 4- 8 123.02509144 4- 3-12 119.72010397 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81010837 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 6.029 MB (compressed) written to integral file ( 45.3%) Node minimum: 6.029 MB, node maximum: 6.029 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 915784. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.18 SEC SORT2 READ 915784. AND WROTE 1675365. INTEGRALS IN 23 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40195384 1239.867846 0.000003 0.000004 -0.001388 0 2 0.000D+00 0.935D-04 -382.03588514 1236.091723 -0.000014 -0.000018 -0.000542 1 3 0.500D-01 0.480D-02 -382.03590591 1236.092450 -0.000014 -0.000018 -0.000542 2 4 0.449D-05 0.480D-02 -382.04903543 1238.941829 -0.000006 -0.000010 -0.000856 2 5 0.656D-02 0.163D-02 -382.05069062 1238.060567 -0.000001 -0.000010 -0.000850 3 6 0.200D-02 0.145D-03 -382.05069515 1238.106367 0.000002 -0.000008 -0.000795 3 7 0.307D-03 0.125D-03 -382.05070390 1238.110431 0.000000 -0.000010 -0.000839 4 8 0.153D-03 0.195D-04 -382.05070411 1238.106999 0.000000 -0.000009 -0.000829 5 9 0.261D-04 0.485D-05 -382.05070412 1238.107226 0.000000 -0.000009 -0.000830 6 10 0.637D-05 0.903D-06 -382.05070412 1238.107154 0.000000 -0.000009 -0.000830 6 11 0.116D-05 0.406D-07 -382.05070412 1238.107133 0.000000 -0.000009 -0.000830 6 12 0.912D-07 0.287D-07 -382.05070412 1238.107144 0.000000 -0.000009 -0.000830 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050704121814 Nuclear energy 445.81010837 One-electron energy -1400.38867800 Two-electron energy 619.05357219 SCF exchange energy -55.29324289 Factor=0.2000 Density functional -46.52570669 B88=-55.31213768 DIRAC=-49.79029267 LYP= -2.30532811 VWN5= -4.47593884 Virial quotient -1.01652324 !RKS STATE 1.1 DIPOLE MOMENT 0.00000016 -0.00000887 -0.00083018 Dipole moment /Debye 0.00000040 -0.00002254 -0.00210996 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 9.00 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 666.37 22.72 27.21 25.73 27.41 25.78 22.76 25.86 25.86 24.26 27.45 REAL TIME * 940.30 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000003215 -0.000009192 0.000070036 2 -0.000025569 0.000031236 -0.000623722 3 0.000071134 0.000003882 0.001411268 4 0.000001121 0.000004865 -0.000674479 5 0.000030292 -0.000029292 0.000065153 6 -0.000068026 -0.000011177 -0.000064374 7 0.000006293 0.000057986 0.000073988 8 -0.000006490 -0.000057566 0.000027669 9 0.000096087 0.000020567 -0.000001039 10 -0.000096000 -0.000020620 0.000003199 11 0.000116158 0.000038869 -0.000009308 12 -0.000121347 -0.000029563 -0.000401766 13 0.000011421 -0.000004266 0.000033370 14 -0.000011919 0.000004201 0.000073837 15 0.000000810 -0.000013427 -0.000000296 16 -0.000000696 0.000013476 0.000024517 17 -0.000008630 -0.000024395 -0.000004361 18 0.000008677 0.000024423 -0.000009008 19 0.000138239 0.000018642 0.000002687 20 -0.000138340 -0.000018650 0.000002628 Starting task 16. CPU= 788.42 sec, Elapsed= 937.20 sec Incrementing variable CX7 by 0.010000 BOH to 5.460228 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.460227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.840268933 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.503005701) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.533382587 7-15 2.077712296 8-10 2.540820866 (1.098797956) (1.097667651) (1.340608428) (1.099478077) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.52590761 1- 7-15 114.14316040 2- 1- 6 117.79141041 2- 1- 7 119.22344855 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 122.98514104 6- 5-14 119.64016443 7- 9-18 121.04091899 7- 9-20 122.84073411 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 119.33093199 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.76113472 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.192E+00 0.194E+00 0.216E+00 0.224E+00 0.250E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1682796. AND WROTE 773515. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.15 SEC SORT2 READ 773515. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40179757 1239.771803 0.013058 -0.000549 0.000000 0 2 0.000D+00 0.978D-04 -382.03595797 1235.980899 -0.010076 0.002953 0.000000 1 3 0.500D-01 0.478D-02 -382.03591368 1235.979301 -0.010104 0.002960 0.000000 2 4 0.961D-05 0.479D-02 -382.03594173 1235.982764 -0.010100 0.002962 0.000000 3 5 0.756D-05 0.478D-02 -382.05065094 1237.954331 0.002692 -0.001152 0.000000 3 6 0.639D-02 0.184D-03 -382.05065755 1238.011017 0.000310 0.002803 0.000000 3 7 0.401D-03 0.158D-03 -382.05067214 1238.010654 0.002924 -0.001237 0.000000 4 8 0.197D-03 0.255D-04 -382.05067248 1238.007392 0.001731 0.000864 0.000000 5 9 0.343D-04 0.718D-05 -382.05067250 1238.007373 0.002137 -0.000170 0.000000 5 10 0.112D-04 0.409D-05 -382.05067251 1238.006919 0.002040 0.000204 0.000000 6 11 0.461D-05 0.286D-06 -382.05067251 1238.007056 0.002017 0.000193 0.000000 6 12 0.554D-06 0.115D-06 -382.05067251 1238.007070 0.002040 0.000190 0.000000 7 13 0.169D-06 0.281D-07 -382.05067251 1238.007070 0.002034 0.000192 0.000000 7 14 0.400D-07 0.663D-08 -382.05067251 1238.007066 0.002037 0.000190 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050672512492 Nuclear energy 445.76113472 One-electron energy -1400.28935911 Two-electron energy 619.00353286 SCF exchange energy -55.29400996 Factor=0.2000 Density functional -46.52598098 B88=-55.31248379 DIRAC=-49.79059841 LYP= -2.30532664 VWN5= -4.47594844 Virial quotient -1.01651727 !RKS STATE 1.1 DIPOLE MOMENT 0.00203664 0.00018991 0.00000000 Dipole moment /Debye 0.00517628 0.00048268 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 711.29 25.74 22.72 27.21 25.73 27.41 25.78 22.76 25.86 25.86 24.26 REAL TIME * 1000.56 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.002341645 -0.000268013 0.000000000 2 -0.000473079 0.000093004 0.000000000 3 0.000135918 0.000073015 0.000000000 4 -0.000056968 0.000005603 0.000000000 5 0.000130744 -0.000046585 0.000000000 6 -0.000318199 -0.000221430 0.000000000 7 0.007723586 -0.001411159 0.000000000 8 0.000025838 -0.000066997 0.000000000 9 -0.003854550 0.002380688 0.000000000 10 -0.000106154 -0.000008640 0.000000000 11 0.000115619 0.000055864 0.000000000 12 -0.000119416 -0.000041248 0.000000000 13 0.000028195 -0.000027408 0.000000000 14 -0.000009748 0.000004962 0.000000000 15 -0.000830637 -0.000743871 0.000000000 16 -0.000000483 0.000013444 0.000000000 17 -0.000009179 -0.000024927 0.000000000 18 -0.000152111 0.000311854 0.000000000 19 0.000138455 0.000019432 0.000000000 20 -0.000026188 -0.000097587 0.000000000 Starting task 17. CPU= 840.98 sec, Elapsed= 997.15 sec Incrementing variable CX7 by -0.010000 BOH to 5.440228 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.440227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.820670256 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.492634526) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.548276675 7-15 2.082195899 8-10 2.540820866 (1.098797956) (1.097667651) (1.348490041) (1.101850698) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.74620814 1- 7-15 114.76076966 2- 1- 6 117.79141041 2- 1- 7 119.14275217 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.06583742 6- 5-14 119.64016443 7- 9-18 121.34191589 7- 9-20 122.53973721 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.49302220 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.86024895 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.194E+00 0.196E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683611. AND WROTE 773840. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.15 SEC SORT2 READ 773840. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40205400 1239.965662 -0.012960 0.000575 0.000000 0 2 0.000D+00 0.979D-04 -382.03574168 1236.205216 0.010468 -0.003018 0.000000 1 3 0.500D-01 0.482D-02 -382.03583782 1236.208475 0.010405 -0.003002 0.000000 2 4 0.207D-04 0.481D-02 -382.03600430 1236.229141 0.010386 -0.003014 0.000000 3 5 0.451D-04 0.478D-02 -382.03841194 1236.387825 0.008908 -0.002599 0.000000 4 6 0.553D-03 0.437D-02 -382.05066853 1238.209907 0.001296 -0.002198 0.000000 4 7 0.585D-02 0.838D-04 -382.05067143 1238.216108 -0.004648 0.002152 0.000000 4 8 0.126D-03 0.443D-04 -382.05067249 1238.210110 -0.001276 -0.001118 0.000000 5 9 0.546D-04 0.102D-04 -382.05067254 1238.209505 -0.002174 0.000266 0.000000 6 10 0.148D-04 0.459D-05 -382.05067255 1238.209435 -0.001978 -0.000205 0.000000 7 11 0.527D-05 0.761D-06 -382.05067255 1238.209300 -0.001880 -0.000184 0.000000 7 12 0.120D-05 0.371D-06 -382.05067255 1238.209294 -0.001963 -0.000177 0.000000 6 13 0.538D-06 0.878D-07 -382.05067255 1238.209317 -0.001946 -0.000181 0.000000 7 14 0.121D-06 0.149D-07 -382.05067255 1238.209313 -0.001948 -0.000179 0.000000 7 15 0.276D-07 0.672D-08 -382.05067255 1238.209312 -0.001947 -0.000181 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050672551666 Nuclear energy 445.86024895 One-electron energy -1400.49011032 Two-electron energy 619.10465591 SCF exchange energy -55.29251108 Factor=0.2000 Density functional -46.52546710 B88=-55.31183192 DIRAC=-49.79002952 LYP= -2.30533186 VWN5= -4.47593129 Virial quotient -1.01652831 !RKS STATE 1.1 DIPOLE MOMENT -0.00194687 -0.00018120 0.00000000 Dipole moment /Debye -0.00494813 -0.00046053 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 757.58 27.35 25.74 22.72 27.21 25.73 27.41 25.78 22.76 25.86 25.86 REAL TIME * 1062.79 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.002405870 0.000266758 0.000000000 2 0.000421043 -0.000035976 0.000000000 3 -0.000000995 -0.000051136 0.000000000 4 0.000064422 0.000012332 0.000000000 5 -0.000072510 -0.000012738 0.000000000 6 0.000185882 0.000202467 0.000000000 7 -0.007737791 0.001419239 0.000000000 8 -0.000039854 -0.000048775 0.000000000 9 0.003984099 -0.002259215 0.000000000 10 -0.000085815 -0.000032586 0.000000000 11 0.000116530 0.000021757 0.000000000 12 -0.000112830 -0.000036633 0.000000000 13 -0.000004591 0.000019318 0.000000000 14 -0.000013933 0.000003332 0.000000000 15 0.000846537 0.000724779 0.000000000 16 -0.000001084 0.000013306 0.000000000 17 -0.000008138 -0.000023929 0.000000000 18 0.000165712 -0.000260627 0.000000000 19 0.000138209 0.000017839 0.000000000 20 -0.000250764 0.000060488 0.000000000 Starting task 18. CPU= 895.50 sec, Elapsed= 1059.36 sec Incrementing variable CY7 by 0.010000 BOH to 1.019228 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.019227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.832479061 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.498883478) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.547505667 7-15 2.070187009 8-10 2.540820866 (1.098797956) (1.097667651) (1.348082041) (1.095495866) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.27092406 1- 7-15 114.71238369 2- 1- 6 117.79141041 2- 1- 7 118.98501722 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.22357237 6- 5-14 119.64016443 7- 9-18 121.02436676 7- 9-20 122.85728635 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 119.01669225 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.76416790 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.194E+00 0.196E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773697. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773697. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40147380 1239.774447 -0.009813 -0.001552 0.000000 0 2 0.000D+00 0.840D-04 -382.03574165 1236.022602 0.016951 -0.002306 0.000000 1 3 0.500D-01 0.482D-02 -382.03580851 1236.024866 0.016904 -0.002293 0.000000 2 4 0.144D-04 0.481D-02 -382.03573648 1236.016028 0.016918 -0.002279 0.000000 3 5 0.194D-04 0.482D-02 -382.05064473 1237.972039 0.003268 0.001349 0.000000 3 6 0.642D-02 0.186D-03 -382.05065120 1238.027167 0.003948 -0.002697 0.000000 3 7 0.404D-03 0.160D-03 -382.05066618 1238.027349 0.002953 0.001323 0.000000 4 8 0.199D-03 0.255D-04 -382.05066652 1238.023942 0.003543 -0.000739 0.000000 5 9 0.339D-04 0.710D-05 -382.05066654 1238.023645 0.003259 0.000265 0.000000 6 10 0.107D-04 0.363D-05 -382.05066655 1238.023677 0.003362 -0.000095 0.000000 7 11 0.418D-05 0.569D-06 -382.05066655 1238.023396 0.003352 -0.000072 0.000000 6 12 0.162D-05 0.903D-06 -382.05066655 1238.023643 0.003355 -0.000073 0.000000 7 13 0.106D-05 0.209D-07 -382.05066655 1238.023648 0.003355 -0.000073 0.000000 7 14 0.344D-07 0.773D-08 -382.05066655 1238.023643 0.003354 -0.000073 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050666552112 Nuclear energy 445.76416790 One-electron energy -1400.30150311 Two-electron energy 619.01182152 SCF exchange energy -55.29233096 Factor=0.2000 Density functional -46.52515286 B88=-55.31152160 DIRAC=-49.78956573 LYP= -2.30527298 VWN5= -4.47589965 Virial quotient -1.01653099 !RKS STATE 1.1 DIPOLE MOMENT 0.00335434 -0.00007347 0.00000000 Dipole moment /Debye 0.00852532 -0.00018673 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 802.31 25.83 27.35 25.74 22.72 27.21 25.73 27.41 25.78 22.76 25.86 REAL TIME * 1122.55 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000567915 -0.001247452 0.000000000 2 0.000287705 0.000094010 0.000000000 3 0.000077392 -0.000037868 0.000000000 4 0.000018217 0.000006644 0.000000000 5 0.000021756 -0.000093886 0.000000000 6 -0.000401697 0.000001406 0.000000000 7 -0.001357054 0.008881942 0.000000000 8 -0.000015574 -0.000059548 0.000000000 9 0.002607174 -0.003647337 0.000000000 10 -0.000091536 -0.000020352 0.000000000 11 0.000127639 0.000051900 0.000000000 12 -0.000102361 -0.000034186 0.000000000 13 0.000033117 0.000012257 0.000000000 14 -0.000027242 0.000004988 0.000000000 15 -0.000780272 -0.003895129 0.000000000 16 0.000000613 0.000013803 0.000000000 17 -0.000009655 -0.000025042 0.000000000 18 -0.000116402 0.000124402 0.000000000 19 0.000138059 0.000020472 0.000000000 20 0.000158036 -0.000151021 0.000000000 Starting task 19. CPU= 948.13 sec, Elapsed= 1119.33 sec Incrementing variable CY7 by -0.010000 BOH to 0.999228 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 0.999227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.828492651 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.496773960) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.534157893 7-15 2.089677941 8-10 2.540820866 (1.098797956) (1.097667651) (1.341018702) (1.105810024) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 127.00351486 1- 7-15 114.19214504 2- 1- 6 117.79141041 2- 1- 7 119.38174225 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 122.82684734 6- 5-14 119.64016443 7- 9-18 121.36023254 7- 9-20 122.52142056 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.80434010 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.85670809 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.192E+00 0.195E+00 0.216E+00 0.223E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683371. AND WROTE 773709. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773709. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40237354 1239.962079 0.009889 0.001545 0.000000 0 2 0.000D+00 0.842D-04 -382.03594774 1236.161840 -0.016920 0.002119 0.000000 1 3 0.500D-01 0.478D-02 -382.03592081 1236.160867 -0.016939 0.002124 0.000000 2 4 0.585D-05 0.478D-02 -382.04900379 1239.022253 -0.011086 0.005203 0.000000 2 5 0.656D-02 0.163D-02 -382.05065462 1238.144708 -0.002499 -0.001513 0.000000 3 6 0.199D-02 0.144D-03 -382.05065892 1238.190867 -0.005039 0.002848 0.000000 3 7 0.307D-03 0.125D-03 -382.05066769 1238.194855 -0.002690 -0.001346 0.000000 4 8 0.155D-03 0.220D-04 -382.05066793 1238.191531 -0.003702 0.000807 0.000000 5 9 0.312D-04 0.792D-05 -382.05066796 1238.191491 -0.003285 -0.000288 0.000000 6 10 0.115D-04 0.336D-05 -382.05066797 1238.191586 -0.003378 0.000046 0.000000 7 11 0.401D-05 0.662D-06 -382.05066797 1238.191531 -0.003395 0.000027 0.000000 7 12 0.835D-06 0.889D-07 -382.05066797 1238.191508 -0.003353 0.000009 0.000000 7 13 0.281D-06 0.147D-06 -382.05066797 1238.191520 -0.003379 0.000021 0.000000 8 14 0.177D-06 0.267D-08 -382.05066797 1238.191522 -0.003379 0.000020 0.000000 7 15 0.532D-08 0.137D-08 -382.05066797 1238.191521 -0.003379 0.000021 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050667971298 Nuclear energy 445.85670809 One-electron energy -1400.47685447 Two-electron energy 619.09576029 SCF exchange energy -55.29417697 Factor=0.2000 Density functional -46.52628188 B88=-55.31277895 DIRAC=-49.79104503 LYP= -2.30538442 VWN5= -4.47597926 Virial quotient -1.01651483 !RKS STATE 1.1 DIPOLE MOMENT -0.00337898 0.00002086 0.00000000 Dipole moment /Debye -0.00858796 0.00005301 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 848.57 27.19 25.83 27.35 25.74 22.72 27.21 25.73 27.41 25.78 22.76 REAL TIME * 1185.41 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000558195 0.001224903 0.000000000 2 -0.000347230 -0.000034543 0.000000000 3 0.000059146 0.000060811 0.000000000 4 -0.000012649 0.000011068 0.000000000 5 0.000039204 0.000034253 0.000000000 6 0.000266721 -0.000023519 0.000000000 7 0.001472813 -0.008687780 0.000000000 8 0.000002682 -0.000056264 0.000000000 9 -0.002481575 0.003720703 0.000000000 10 -0.000100877 -0.000020628 0.000000000 11 0.000104843 0.000026000 0.000000000 12 -0.000130007 -0.000043605 0.000000000 13 -0.000009359 -0.000020555 0.000000000 14 0.000003565 0.000003309 0.000000000 15 0.000749992 0.003757153 0.000000000 16 -0.000002200 0.000012951 0.000000000 17 -0.000007656 -0.000023791 0.000000000 18 0.000133259 -0.000074805 0.000000000 19 0.000138607 0.000016786 0.000000000 20 -0.000437473 0.000117553 0.000000000 Starting task 20. CPU= 1002.94 sec, Elapsed= 1182.29 sec Incrementing variable CZ7 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.010000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830486558 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497829090) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540840545 7-15 2.079955306 8-10 2.540820866 (1.098797956) (1.097667651) (1.344555010) (1.100665027) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63504995 1- 7-15 114.45058189 2- 1- 6 117.79141041 2- 1- 7 119.18304034 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02511710 6- 5-14 119.64016443 7- 9-18 121.19158989 7- 9-20 122.68950979 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.90939735 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81013829 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 6.029 MB (compressed) written to integral file ( 44.0%) Node minimum: 6.029 MB, node maximum: 6.029 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 888898. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.18 SEC SORT2 READ 888898. AND WROTE 1675365. INTEGRALS IN 23 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40195510 1239.867891 -0.000003 0.000005 -0.000768 0 2 0.000D+00 0.964D-04 -382.03588473 1236.091854 0.000057 -0.000029 -0.001861 1 3 0.500D-01 0.480D-02 -382.03590678 1236.092625 0.000057 -0.000029 -0.001859 2 4 0.477D-05 0.480D-02 -382.04903549 1238.941938 0.000052 -0.000032 -0.001580 2 5 0.656D-02 0.163D-02 -382.05069076 1238.060652 0.000014 -0.000002 -0.000821 3 6 0.200D-02 0.145D-03 -382.05069529 1238.106447 0.000034 -0.000028 -0.000756 3 7 0.307D-03 0.125D-03 -382.05070404 1238.110512 0.000016 -0.000002 -0.000786 4 8 0.153D-03 0.195D-04 -382.05070425 1238.107080 0.000024 -0.000017 -0.000789 5 9 0.261D-04 0.485D-05 -382.05070426 1238.107306 0.000019 -0.000006 -0.000788 6 10 0.637D-05 0.904D-06 -382.05070426 1238.107234 0.000025 -0.000020 -0.000788 6 11 0.117D-05 0.920D-07 -382.05070426 1238.107207 0.000015 0.000007 -0.000787 6 12 0.284D-06 0.168D-06 -382.05070426 1238.107217 0.000021 -0.000011 -0.000788 7 13 0.188D-06 0.106D-07 -382.05070426 1238.107218 0.000021 -0.000011 -0.000787 6 14 0.159D-07 0.340D-08 -382.05070426 1238.107219 0.000021 -0.000011 -0.000788 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050704263507 Nuclear energy 445.81013829 One-electron energy -1400.38874542 Two-electron energy 619.05360940 SCF exchange energy -55.29324285 Factor=0.2000 Density functional -46.52570654 B88=-55.31213750 DIRAC=-49.79029250 LYP= -2.30532810 VWN5= -4.47593883 Virial quotient -1.01652324 !RKS STATE 1.1 DIPOLE MOMENT 0.00002111 -0.00001081 -0.00078750 Dipole moment /Debye 0.00005366 -0.00002747 -0.00200150 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.91 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 893.46 25.73 27.19 25.83 27.35 25.74 22.72 27.21 25.73 27.41 25.78 REAL TIME * 1245.74 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000005386 -0.000008614 -0.000633839 2 -0.000030071 0.000029697 0.000039725 3 0.000068239 0.000011427 0.000074058 4 0.000002925 0.000008784 -0.000009804 5 0.000030234 -0.000029746 0.000069085 6 -0.000067948 -0.000011373 0.000027782 7 0.000002129 0.000055339 0.001384282 8 -0.000006540 -0.000057932 -0.000010022 9 0.000101891 0.000015717 -0.000525172 10 -0.000096168 -0.000020492 0.000000910 11 0.000116189 0.000038927 -0.000038889 12 -0.000116161 -0.000038901 0.000000302 13 0.000011868 -0.000004177 -0.000038686 14 -0.000011824 0.000004147 0.000001589 15 0.000002030 -0.000006681 -0.000445683 16 -0.000000786 0.000013371 -0.000000028 17 -0.000008671 -0.000024425 -0.000000037 18 0.000008192 0.000024382 0.000056445 19 0.000138334 0.000018648 0.000000570 20 -0.000138476 -0.000018098 0.000047408 Starting task 21. CPU= 1055.50 sec, Elapsed= 1242.38 sec Incrementing variable HX9 by 0.010000 BOH to 2.999238 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.999238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.080564947 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.100987635) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.50712548 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.62083562 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.79726492 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.250E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683314. AND WROTE 773662. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.18 SEC SORT2 READ 773662. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40202112 1239.847425 0.001108 -0.000177 0.000000 0 2 0.000D+00 0.346D-04 -382.03587989 1236.066299 -0.000350 -0.000099 0.000000 1 3 0.500D-01 0.480D-02 -382.03590170 1236.067065 -0.000349 -0.000099 0.000000 2 4 0.472D-05 0.480D-02 -382.04902912 1238.919916 0.000493 -0.000176 0.000000 2 5 0.656D-02 0.163D-02 -382.05068630 1238.037815 0.000323 -0.000036 0.000000 3 6 0.200D-02 0.144D-03 -382.05069093 1238.084120 0.000289 0.000408 0.000000 3 7 0.306D-03 0.123D-03 -382.05069952 1238.087903 0.000400 -0.000001 0.000000 4 8 0.152D-03 0.195D-04 -382.05069972 1238.084493 0.000318 0.000168 0.000000 5 9 0.261D-04 0.488D-05 -382.05069974 1238.084719 0.000370 0.000080 0.000000 6 10 0.641D-05 0.926D-06 -382.05069974 1238.084652 0.000315 0.000164 0.000000 6 11 0.129D-05 0.314D-06 -382.05069974 1238.084555 0.000394 0.000048 0.000000 6 12 0.901D-06 0.472D-06 -382.05069974 1238.084630 0.000348 0.000114 0.000000 7 13 0.559D-06 0.216D-07 -382.05069974 1238.084637 0.000350 0.000112 0.000000 6 14 0.442D-07 0.143D-07 -382.05069974 1238.084628 0.000348 0.000116 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050699738856 Nuclear energy 445.79726492 One-electron energy -1400.36517930 Two-electron energy 619.04231382 SCF exchange energy -55.29236455 Factor=0.2000 Density functional -46.52509918 B88=-55.31142723 DIRAC=-49.78957334 LYP= -2.30529080 VWN5= -4.47589556 Virial quotient -1.01652925 !RKS STATE 1.1 DIPOLE MOMENT 0.00034779 0.00011583 0.00000000 Dipole moment /Debye 0.00088393 0.00029438 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 938.24 25.83 25.73 27.19 25.83 27.35 25.74 22.72 27.21 25.73 27.41 REAL TIME * 1306.28 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000124492 -0.000149014 0.000000000 2 -0.000045548 0.000004119 0.000000000 3 0.000068811 0.000001855 0.000000000 4 -0.000037153 -0.000024851 0.000000000 5 -0.000104723 0.000254026 0.000000000 6 -0.002053694 0.001629369 0.000000000 7 0.000005998 0.000069146 0.000000000 8 -0.000009710 -0.000044152 0.000000000 9 0.000087124 -0.000000714 0.000000000 10 -0.000099653 -0.000023542 0.000000000 11 0.002170754 -0.001676757 0.000000000 12 -0.000116280 -0.000036546 0.000000000 13 0.000018012 -0.000010891 0.000000000 14 0.000006465 0.000006279 0.000000000 15 0.000000805 -0.000012868 0.000000000 16 -0.000000805 0.000013673 0.000000000 17 -0.000009285 -0.000023279 0.000000000 18 0.000009817 0.000026732 0.000000000 19 0.000138326 0.000018578 0.000000000 20 -0.000153751 -0.000021164 0.000000000 Starting task 22. CPU= 1108.46 sec, Elapsed= 1303.11 sec Incrementing variable HX9 by -0.010000 BOH to 2.979238 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.979238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.068046551 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.094363185) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.93796426 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.18999685 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.82361067 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683347. AND WROTE 773694. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773694. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40189617 1239.889378 -0.001103 0.000170 0.000000 0 2 0.000D+00 0.347D-04 -382.03588376 1236.118287 0.000325 0.000123 0.000000 1 3 0.500D-01 0.480D-02 -382.03586837 1236.117751 0.000326 0.000123 0.000000 2 4 0.333D-05 0.480D-02 -382.04903523 1238.964898 -0.000498 0.000181 0.000000 2 5 0.656D-02 0.163D-02 -382.04570243 1237.158036 -0.000180 -0.000312 0.000000 2 6 0.527D-02 0.289D-02 -382.05069954 1238.127578 -0.000340 -0.000270 0.000000 3 7 0.338D-02 0.634D-04 -382.05070157 1238.131919 -0.000380 0.000011 0.000000 4 8 0.923D-04 0.273D-04 -382.05070200 1238.130552 -0.000329 -0.000160 0.000000 5 9 0.338D-04 0.494D-05 -382.05070201 1238.131066 -0.000372 -0.000070 0.000000 6 10 0.727D-05 0.105D-05 -382.05070201 1238.130794 -0.000336 -0.000138 0.000000 7 11 0.144D-05 0.209D-06 -382.05070201 1238.130767 -0.000375 -0.000070 0.000000 5 12 0.495D-06 0.218D-06 -382.05070201 1238.130800 -0.000353 -0.000106 0.000000 6 13 0.265D-06 0.221D-07 -382.05070201 1238.130796 -0.000355 -0.000105 0.000000 7 14 0.327D-07 0.624D-08 -382.05070201 1238.130795 -0.000354 -0.000106 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050702013663 Nuclear energy 445.82361067 One-electron energy -1400.41338171 Two-electron energy 619.06539726 SCF exchange energy -55.29414290 Factor=0.2000 Density functional -46.52632823 B88=-55.31286386 DIRAC=-49.79102964 LYP= -2.30536675 VWN5= -4.47598318 Virial quotient -1.01651711 !RKS STATE 1.1 DIPOLE MOMENT -0.00035418 -0.00010583 0.00000000 Dipole moment /Debye -0.00090018 -0.00026897 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 983.24 25.81 25.83 25.73 27.19 25.83 27.35 25.74 22.72 27.21 25.73 REAL TIME * 1366.42 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000130772 0.000132864 0.000000000 2 -0.000014835 0.000055681 0.000000000 3 0.000067690 0.000021181 0.000000000 4 0.000043262 0.000042257 0.000000000 5 0.000167320 -0.000315915 0.000000000 6 0.001929166 -0.001688811 0.000000000 7 0.000006726 0.000046438 0.000000000 8 -0.000003218 -0.000071749 0.000000000 9 0.000104814 0.000041192 0.000000000 10 -0.000092700 -0.000017420 0.000000000 11 -0.001952874 0.001792545 0.000000000 12 -0.000116062 -0.000041249 0.000000000 13 0.000005662 0.000002686 0.000000000 14 -0.000030235 0.000002009 0.000000000 15 0.000000791 -0.000013826 0.000000000 16 -0.000000775 0.000013083 0.000000000 17 -0.000008040 -0.000025568 0.000000000 18 0.000007438 0.000022100 0.000000000 19 0.000138340 0.000018690 0.000000000 20 -0.000121700 -0.000016185 0.000000000 Starting task 23. CPU= 1161.01 sec, Elapsed= 1363.07 sec Incrementing variable HY9 by 0.010000 BOH to -3.661322 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.661322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.066501728 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.093545700) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.54835097 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.57961013 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.83293870 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683344. AND WROTE 773691. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773691. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40194497 1239.904500 0.000051 0.000605 0.000000 0 2 0.000D+00 0.364D-04 -382.03589043 1236.135372 -0.000418 0.001641 0.000000 1 3 0.500D-01 0.480D-02 -382.03587560 1236.134855 -0.000418 0.001641 0.000000 2 4 0.321D-05 0.480D-02 -382.04903018 1238.980957 -0.000428 0.001346 0.000000 2 5 0.656D-02 0.163D-02 -382.04569588 1237.174879 0.000870 -0.000312 0.000000 2 6 0.527D-02 0.289D-02 -382.05069421 1238.143970 0.000186 0.000433 0.000000 3 7 0.338D-02 0.637D-04 -382.05069626 1238.148343 0.000010 0.000771 0.000000 4 8 0.926D-04 0.274D-04 -382.05069669 1238.146976 0.000143 0.000569 0.000000 5 9 0.338D-04 0.493D-05 -382.05069671 1238.147487 0.000060 0.000666 0.000000 6 10 0.727D-05 0.106D-05 -382.05069671 1238.147218 0.000125 0.000598 0.000000 7 11 0.150D-05 0.268D-06 -382.05069671 1238.147178 0.000066 0.000655 0.000000 5 12 0.573D-06 0.220D-06 -382.05069671 1238.147224 0.000095 0.000630 0.000000 6 13 0.271D-06 0.183D-07 -382.05069671 1238.147217 0.000093 0.000629 0.000000 7 14 0.255D-07 0.454D-08 -382.05069671 1238.147217 0.000095 0.000630 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050696707057 Nuclear energy 445.83293870 One-electron energy -1400.43074718 Two-electron energy 619.07360869 SCF exchange energy -55.29436843 Factor=0.2000 Density functional -46.52649692 B88=-55.31304615 DIRAC=-49.79124011 LYP= -2.30538886 VWN5= -4.47599742 Virial quotient -1.01651555 !RKS STATE 1.1 DIPOLE MOMENT 0.00009458 0.00063013 0.00000000 Dipole moment /Debye 0.00024038 0.00160151 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1027.88 25.66 25.81 25.83 25.73 27.19 25.83 27.35 25.74 22.72 27.21 REAL TIME * 1426.47 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000220923 -0.000157955 0.000000000 2 -0.000071151 -0.000007300 0.000000000 3 0.000057782 0.000015954 0.000000000 4 -0.000015342 0.000010303 0.000000000 5 -0.000082981 0.000060802 0.000000000 6 0.001629246 -0.002778680 0.000000000 7 0.000023489 0.000070902 0.000000000 8 -0.000008770 -0.000053161 0.000000000 9 0.000103582 0.000020406 0.000000000 10 -0.000097420 -0.000021295 0.000000000 11 -0.001644726 0.002863990 0.000000000 12 -0.000113799 -0.000039451 0.000000000 13 0.000023145 -0.000012167 0.000000000 14 -0.000011942 0.000016007 0.000000000 15 0.000000864 -0.000012162 0.000000000 16 -0.000000637 0.000013477 0.000000000 17 -0.000009043 -0.000024066 0.000000000 18 0.000008942 0.000027672 0.000000000 19 0.000138382 0.000018614 0.000000000 20 -0.000150543 -0.000011893 0.000000000 Starting task 24. CPU= 1213.54 sec, Elapsed= 1423.13 sec Incrementing variable HY9 by -0.010000 BOH to -3.681322 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.681322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.082099335 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.101799598) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.89413864 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.23382246 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.78797978 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.250E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683329. AND WROTE 773669. INTEGRALS IN 3 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.17 SEC SORT2 READ 773669. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196526 1239.832312 -0.000048 -0.000609 0.000000 0 2 0.000D+00 0.362D-04 -382.03586549 1236.049236 0.000392 -0.001593 0.000000 1 3 0.500D-01 0.480D-02 -382.03588800 1236.050026 0.000392 -0.001592 0.000000 2 4 0.487D-05 0.480D-02 -382.04902679 1238.903874 0.000419 -0.001332 0.000000 2 5 0.656D-02 0.163D-02 -382.05068421 1238.021325 -0.000038 -0.000782 0.000000 3 6 0.200D-02 0.144D-03 -382.05068888 1238.067790 -0.000283 -0.000263 0.000000 3 7 0.305D-03 0.123D-03 -382.05069741 1238.071496 -0.000014 -0.000747 0.000000 4 8 0.152D-03 0.195D-04 -382.05069761 1238.068093 -0.000153 -0.000554 0.000000 5 9 0.262D-04 0.489D-05 -382.05069763 1238.068319 -0.000071 -0.000644 0.000000 6 10 0.644D-05 0.943D-06 -382.05069763 1238.068254 -0.000152 -0.000567 0.000000 6 11 0.136D-05 0.390D-06 -382.05069763 1238.068128 -0.000050 -0.000660 0.000000 6 12 0.105D-05 0.540D-06 -382.05069763 1238.068231 -0.000104 -0.000613 0.000000 7 13 0.639D-06 0.132D-07 -382.05069763 1238.068236 -0.000102 -0.000611 0.000000 6 14 0.287D-07 0.965D-08 -382.05069763 1238.068231 -0.000106 -0.000614 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050697627969 Nuclear energy 445.78797978 One-electron energy -1400.34786030 Two-electron energy 619.03411530 SCF exchange energy -55.29214125 Factor=0.2000 Density functional -46.52493241 B88=-55.31124747 DIRAC=-49.78936489 LYP= -2.30526861 VWN5= -4.47588138 Virial quotient -1.01653074 !RKS STATE 1.1 DIPOLE MOMENT -0.00010564 -0.00061366 0.00000000 Dipole moment /Debye -0.00026849 -0.00155967 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1072.60 25.73 25.66 25.81 25.83 25.73 27.19 25.83 27.35 25.74 22.72 REAL TIME * 1486.89 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000225194 0.000138430 0.000000000 2 0.000010781 0.000066583 0.000000000 3 0.000078554 0.000006997 0.000000000 4 0.000020897 0.000007065 0.000000000 5 0.000141984 -0.000119216 0.000000000 6 -0.001713580 0.002714110 0.000000000 7 -0.000010656 0.000044951 0.000000000 8 -0.000004241 -0.000062606 0.000000000 9 0.000088676 0.000020522 0.000000000 10 -0.000095012 -0.000019670 0.000000000 11 0.001824796 -0.002743193 0.000000000 12 -0.000118543 -0.000038352 0.000000000 13 0.000000577 0.000003820 0.000000000 14 -0.000011537 -0.000007746 0.000000000 15 0.000000792 -0.000014603 0.000000000 16 -0.000000951 0.000013254 0.000000000 17 -0.000008281 -0.000024771 0.000000000 18 0.000008384 0.000021146 0.000000000 19 0.000138288 0.000018648 0.000000000 20 -0.000125736 -0.000025368 0.000000000 Starting task 25. CPU= 1266.25 sec, Elapsed= 1483.78 sec Incrementing variable HZ9 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.010000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074315192 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097680407) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72151473 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40569101 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81037109 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 799196. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 799196. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196684 1239.868322 0.000003 -0.000002 0.001256 0 2 0.000D+00 0.328D-04 -382.03589088 1236.092215 -0.000005 0.000000 0.000582 1 3 0.500D-01 0.480D-02 -382.03589338 1236.092302 -0.000005 0.000000 0.000582 2 4 0.541D-06 0.480D-02 -382.02883447 1238.329016 -0.000001 0.000007 0.000944 1 5 0.125D-01 0.620D-02 -382.04915853 1238.915769 -0.000001 0.000000 0.000864 2 6 0.844D-02 0.157D-02 -382.05069717 1238.055219 -0.000002 0.000001 0.000784 3 7 0.195D-02 0.137D-03 -382.05070701 1238.105626 -0.000002 0.000002 0.000787 4 8 0.230D-03 0.678D-04 -382.05070967 1238.109830 -0.000002 0.000002 0.000793 5 9 0.869D-04 0.144D-04 -382.05070979 1238.107332 -0.000002 0.000002 0.000791 6 10 0.215D-04 0.488D-05 -382.05070980 1238.107647 -0.000002 0.000002 0.000791 7 11 0.637D-05 0.205D-06 -382.05070980 1238.107628 -0.000002 0.000002 0.000791 6 12 0.356D-06 0.486D-07 -382.05070980 1238.107620 -0.000002 0.000002 0.000791 6 13 0.995D-07 0.234D-07 -382.05070980 1238.107639 -0.000002 0.000002 0.000791 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050709803319 Nuclear energy 445.81037109 One-electron energy -1400.38918905 Two-electron energy 619.05381942 SCF exchange energy -55.29325137 Factor=0.2000 Density functional -46.52571126 B88=-55.31214273 DIRAC=-49.79029857 LYP= -2.30532859 VWN5= -4.47593921 Virial quotient -1.01652325 !RKS STATE 1.1 DIPOLE MOMENT -0.00000203 0.00000191 0.00079085 Dipole moment /Debye -0.00000516 0.00000485 0.00201001 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.69 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1115.82 24.14 25.73 25.66 25.81 25.83 25.73 27.19 25.83 27.35 25.74 REAL TIME * 1545.24 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000002883 -0.000009265 0.000027733 2 -0.000030364 0.000029779 0.000077323 3 0.000068340 0.000011434 -0.000009261 4 0.000002855 0.000008837 0.000088351 5 0.000030936 -0.000029930 0.000037035 6 -0.000074334 -0.000004199 -0.000403102 7 0.000006345 0.000058013 -0.000038930 8 -0.000006314 -0.000058057 0.000000250 9 0.000096009 0.000020556 0.000003264 10 -0.000096098 -0.000020555 -0.000001093 11 0.000121548 0.000032331 0.000276403 12 -0.000116164 -0.000038913 -0.000011739 13 0.000011831 -0.000004221 0.000001530 14 -0.000011791 0.000004221 -0.000051190 15 0.000000798 -0.000013493 -0.000000651 16 -0.000000787 0.000013480 0.000000158 17 -0.000008791 -0.000024446 0.000000088 18 0.000008792 0.000024436 0.000001390 19 0.000138340 0.000018765 -0.000000051 20 -0.000138267 -0.000018773 0.000002493 Starting task 26. CPU= 1316.66 sec, Elapsed= 1541.88 sec Incrementing variable HX11 by 0.010000 BOH to 1.654336 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.654335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.079916932 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.100644720) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 118.76491597 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.89853334 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.80346296 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683332. AND WROTE 773668. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.26 SEC SORT2 READ 773668. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40195898 1239.857469 0.000871 -0.000052 0.000000 0 2 0.000D+00 0.281D-04 -382.03587696 1236.078150 -0.000015 0.000265 0.000000 1 3 0.500D-01 0.480D-02 -382.03590045 1236.078973 -0.000015 0.000264 0.000000 2 4 0.508D-05 0.480D-02 -382.04903586 1238.930430 0.000367 0.000350 0.000000 2 5 0.656D-02 0.163D-02 -382.05069206 1238.048721 0.000370 -0.000094 0.000000 3 6 0.200D-02 0.145D-03 -382.05069655 1238.094471 0.000303 -0.000204 0.000000 3 7 0.309D-03 0.126D-03 -382.05070544 1238.098676 0.000386 -0.000097 0.000000 4 8 0.154D-03 0.195D-04 -382.05070565 1238.095226 0.000352 -0.000130 0.000000 5 9 0.262D-04 0.485D-05 -382.05070566 1238.095450 0.000365 -0.000124 0.000000 6 10 0.638D-05 0.914D-06 -382.05070567 1238.095380 0.000354 -0.000119 0.000000 6 11 0.122D-05 0.234D-06 -382.05070567 1238.095315 0.000370 -0.000136 0.000000 6 12 0.691D-06 0.398D-06 -382.05070567 1238.095361 0.000361 -0.000121 0.000000 7 13 0.445D-06 0.210D-07 -382.05070567 1238.095366 0.000361 -0.000125 0.000000 6 14 0.338D-07 0.747D-08 -382.05070567 1238.095360 0.000361 -0.000122 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050705665512 Nuclear energy 445.80346296 One-electron energy -1400.37648095 Two-electron energy 619.04768008 SCF exchange energy -55.29275518 Factor=0.2000 Density functional -46.52536774 B88=-55.31174224 DIRAC=-49.78989087 LYP= -2.30530653 VWN5= -4.47591460 Virial quotient -1.01652659 !RKS STATE 1.1 DIPOLE MOMENT 0.00036064 -0.00012151 0.00000000 Dipole moment /Debye 0.00091659 -0.00030883 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1160.52 25.78 24.14 25.73 25.66 25.81 25.83 25.73 27.19 25.83 27.35 REAL TIME * 1606.05 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000096982 0.000226274 0.000000000 2 -0.001098166 -0.001071077 0.000000000 3 0.000009819 -0.000318268 0.000000000 4 -0.000049434 0.000023802 0.000000000 5 0.000025319 -0.000023750 0.000000000 6 -0.000104562 0.000013347 0.000000000 7 0.000022873 0.000079425 0.000000000 8 -0.000004394 -0.000073295 0.000000000 9 0.000095547 0.000017517 0.000000000 10 -0.000095619 -0.000020702 0.000000000 11 0.000122294 0.000050177 0.000000000 12 -0.000097831 -0.000039044 0.000000000 13 0.001093450 0.001138404 0.000000000 14 -0.000010652 0.000002452 0.000000000 15 -0.000000236 -0.000018185 0.000000000 16 -0.000005479 0.000012910 0.000000000 17 -0.000008815 -0.000023935 0.000000000 18 0.000008404 0.000024431 0.000000000 19 0.000137993 0.000018379 0.000000000 20 -0.000137495 -0.000018863 0.000000000 Starting task 27. CPU= 1369.25 sec, Elapsed= 1602.81 sec Incrementing variable HX11 by -0.010000 BOH to 1.634336 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.634335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.072979542 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.096973611) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.28251844 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.38093087 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81734852 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683333. AND WROTE 773688. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.15 SEC SORT2 READ 773688. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196840 1239.879275 -0.000870 0.000060 0.000000 0 2 0.000D+00 0.282D-04 -382.03589665 1236.106387 0.000009 -0.000269 0.000000 1 3 0.500D-01 0.480D-02 -382.03587719 1236.105708 0.000010 -0.000269 0.000000 2 4 0.421D-05 0.480D-02 -382.04903832 1238.954328 -0.000368 -0.000344 0.000000 2 5 0.656D-02 0.163D-02 -382.04570232 1237.146672 -0.000420 0.000828 0.000000 2 6 0.527D-02 0.289D-02 -382.05070353 1238.116942 -0.000337 0.000164 0.000000 3 7 0.338D-02 0.623D-04 -382.05070549 1238.121095 -0.000378 0.000094 0.000000 4 8 0.913D-04 0.273D-04 -382.05070591 1238.119759 -0.000355 0.000130 0.000000 5 9 0.337D-04 0.494D-05 -382.05070593 1238.120275 -0.000365 0.000123 0.000000 6 10 0.726D-05 0.104D-05 -382.05070593 1238.120001 -0.000359 0.000120 0.000000 7 11 0.141D-05 0.170D-06 -382.05070593 1238.119982 -0.000365 0.000132 0.000000 5 12 0.419D-06 0.216D-06 -382.05070593 1238.120005 -0.000362 0.000121 0.000000 6 13 0.245D-06 0.188D-07 -382.05070593 1238.120003 -0.000362 0.000125 0.000000 7 14 0.286D-07 0.521D-08 -382.05070593 1238.120003 -0.000362 0.000122 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050705929059 Nuclear energy 445.81734852 One-electron energy -1400.40199881 Two-electron energy 619.06000128 SCF exchange energy -55.29374953 Factor=0.2000 Density functional -46.52605692 B88=-55.31254561 DIRAC=-49.79070893 LYP= -2.30535088 VWN5= -4.47596398 Virial quotient -1.01651984 !RKS STATE 1.1 DIPOLE MOMENT -0.00036162 0.00012165 0.00000000 Dipole moment /Debye -0.00091908 0.00030918 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1205.31 25.74 25.78 24.14 25.73 25.66 25.81 25.83 25.73 27.19 25.83 REAL TIME * 1666.28 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000102897 -0.000243960 0.000000000 2 0.001028116 0.001133752 0.000000000 3 0.000128051 0.000343630 0.000000000 4 0.000055429 -0.000006086 0.000000000 5 0.000035230 -0.000035916 0.000000000 6 -0.000031777 -0.000036375 0.000000000 7 -0.000010032 0.000036951 0.000000000 8 -0.000008578 -0.000042473 0.000000000 9 0.000096797 0.000023399 0.000000000 10 -0.000096755 -0.000020264 0.000000000 11 0.000110002 0.000027590 0.000000000 12 -0.000134484 -0.000038642 0.000000000 13 -0.001061776 -0.001152502 0.000000000 14 -0.000013048 0.000005819 0.000000000 15 0.000001892 -0.000008780 0.000000000 16 0.000003917 0.000013840 0.000000000 17 -0.000008497 -0.000024908 0.000000000 18 0.000008905 0.000024419 0.000000000 19 0.000138675 0.000018876 0.000000000 20 -0.000139169 -0.000018371 0.000000000 Starting task 28. CPU= 1421.79 sec, Elapsed= 1662.85 sec Incrementing variable HY11 by 0.010000 BOH to 4.441401 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.441401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.085809060 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.103762700) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.11856863 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.54488068 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.78474740 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683333. AND WROTE 773672. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.18 SEC SORT2 READ 773672. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40197782 1239.826446 0.000015 0.000581 0.000000 0 2 0.000D+00 0.399D-04 -382.03585970 1236.043372 -0.000446 0.001978 0.000000 1 3 0.500D-01 0.480D-02 -382.03588897 1236.044400 -0.000446 0.001976 0.000000 2 4 0.633D-05 0.480D-02 -382.04902196 1238.897780 -0.000398 0.001809 0.000000 2 5 0.656D-02 0.163D-02 -382.05067880 1238.015516 -0.000091 0.000636 0.000000 3 6 0.200D-02 0.146D-03 -382.05068323 1238.061267 -0.000405 0.000380 0.000000 3 7 0.312D-03 0.127D-03 -382.05069237 1238.065701 -0.000124 0.000657 0.000000 4 8 0.156D-03 0.196D-04 -382.05069258 1238.062213 -0.000225 0.000556 0.000000 5 9 0.263D-04 0.485D-05 -382.05069260 1238.062432 -0.000183 0.000587 0.000000 6 10 0.641D-05 0.941D-06 -382.05069260 1238.062366 -0.000216 0.000574 0.000000 6 11 0.134D-05 0.382D-06 -382.05069260 1238.062246 -0.000177 0.000578 0.000000 6 12 0.102D-05 0.549D-06 -382.05069260 1238.062343 -0.000196 0.000584 0.000000 7 13 0.633D-06 0.311D-07 -382.05069260 1238.062352 -0.000197 0.000576 0.000000 7 14 0.616D-07 0.190D-07 -382.05069260 1238.062338 -0.000196 0.000585 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050692599881 Nuclear energy 445.78474740 One-electron energy -1400.34182884 Two-electron energy 619.03116918 SCF exchange energy -55.29192173 Factor=0.2000 Density functional -46.52478034 B88=-55.31107181 DIRAC=-49.78918309 LYP= -2.30525758 VWN5= -4.47587022 Virial quotient -1.01653216 !RKS STATE 1.1 DIPOLE MOMENT -0.00019639 0.00058520 0.00000000 Dipole moment /Debye -0.00049913 0.00148733 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1250.00 25.78 25.74 25.78 24.14 25.73 25.66 25.81 25.83 25.73 27.19 REAL TIME * 1726.36 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000136888 -0.000155335 0.000000000 2 -0.001109354 -0.003579298 0.000000000 3 0.000130124 0.000027235 0.000000000 4 0.000003249 0.000020893 0.000000000 5 0.000038047 -0.000019267 0.000000000 6 -0.000027813 -0.000027323 0.000000000 7 -0.000016706 0.000074103 0.000000000 8 -0.000005614 -0.000057116 0.000000000 9 0.000095285 0.000022235 0.000000000 10 -0.000096333 -0.000020572 0.000000000 11 0.000109339 0.000030923 0.000000000 12 -0.000113987 -0.000027026 0.000000000 13 0.001136231 0.003706173 0.000000000 14 -0.000013524 0.000002299 0.000000000 15 0.000008664 -0.000011806 0.000000000 16 -0.000000648 0.000013727 0.000000000 17 -0.000008542 -0.000024342 0.000000000 18 0.000009483 0.000024774 0.000000000 19 0.000138102 0.000018637 0.000000000 20 -0.000139116 -0.000018914 0.000000000 Starting task 29. CPU= 1475.33 sec, Elapsed= 1723.91 sec Incrementing variable HY11 by -0.010000 BOH to 4.421401 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.421401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.067050844 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.093836279) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 118.92713644 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.73631287 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.83623240 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683343. AND WROTE 773699. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773699. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40192240 1239.910421 -0.000014 -0.000580 0.000000 0 2 0.000D+00 0.401D-04 -382.03588652 1236.141268 0.000434 -0.002057 0.000000 1 3 0.500D-01 0.480D-02 -382.03586660 1236.140574 0.000434 -0.002059 0.000000 2 4 0.431D-05 0.480D-02 -382.04902551 1238.987097 0.000395 -0.001838 0.000000 2 5 0.656D-02 0.163D-02 -382.05067899 1238.106834 0.000081 -0.000677 0.000000 3 6 0.199D-02 0.143D-03 -382.05068360 1238.152682 0.000399 -0.000407 0.000000 3 7 0.303D-03 0.122D-03 -382.05069199 1238.156380 0.000112 -0.000693 0.000000 4 8 0.151D-03 0.194D-04 -382.05069219 1238.153012 0.000217 -0.000587 0.000000 5 9 0.260D-04 0.487D-05 -382.05069221 1238.153240 0.000174 -0.000619 0.000000 6 10 0.641D-05 0.936D-06 -382.05069221 1238.153173 0.000207 -0.000608 0.000000 6 11 0.133D-05 0.383D-06 -382.05069221 1238.153049 0.000169 -0.000610 0.000000 6 12 0.103D-05 0.553D-06 -382.05069221 1238.153150 0.000187 -0.000616 0.000000 7 13 0.638D-06 0.305D-07 -382.05069221 1238.153159 0.000189 -0.000609 0.000000 7 14 0.620D-07 0.193D-07 -382.05069221 1238.153145 0.000188 -0.000618 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050692209983 Nuclear energy 445.83623240 One-electron energy -1400.43684566 Two-electron energy 619.07657270 SCF exchange energy -55.29459070 Factor=0.2000 Density functional -46.52665165 B88=-55.31322506 DIRAC=-49.79142489 LYP= -2.30539995 VWN5= -4.47600871 Virial quotient -1.01651406 !RKS STATE 1.1 DIPOLE MOMENT 0.00018785 -0.00061809 0.00000000 Dipole moment /Debye 0.00047744 -0.00157094 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1295.68 25.80 25.78 25.74 25.78 24.14 25.73 25.66 25.81 25.83 25.73 REAL TIME * 1787.94 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000131538 0.000138827 0.000000000 2 0.001092327 0.003731755 0.000000000 3 0.000005155 -0.000005681 0.000000000 4 0.000002356 -0.000003223 0.000000000 5 0.000022301 -0.000040511 0.000000000 6 -0.000108529 0.000004517 0.000000000 7 0.000029890 0.000041376 0.000000000 8 -0.000007442 -0.000058753 0.000000000 9 0.000097264 0.000018726 0.000000000 10 -0.000096142 -0.000020329 0.000000000 11 0.000122959 0.000046886 0.000000000 12 -0.000118227 -0.000050810 0.000000000 13 -0.001155305 -0.003806577 0.000000000 14 -0.000010182 0.000005963 0.000000000 15 -0.000007063 -0.000014973 0.000000000 16 -0.000000964 0.000012941 0.000000000 17 -0.000008692 -0.000024479 0.000000000 18 0.000007754 0.000024040 0.000000000 19 0.000138563 0.000018536 0.000000000 20 -0.000137560 -0.000018231 0.000000000 Starting task 30. CPU= 1529.29 sec, Elapsed= 1785.69 sec Incrementing variable HZ11 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.010000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076451134 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098810699) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02291622 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.63978637 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81037249 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 799415. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 799415. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196671 1239.868324 0.000002 0.000003 0.001142 0 2 0.000D+00 0.319D-04 -382.03589083 1236.092217 -0.000003 -0.000002 0.000578 1 3 0.500D-01 0.480D-02 -382.03589319 1236.092300 -0.000003 -0.000002 0.000578 2 4 0.510D-06 0.480D-02 -382.02883410 1238.329014 0.000001 -0.000007 0.000979 1 5 0.125D-01 0.620D-02 -382.04915849 1238.915774 -0.000001 -0.000001 0.000857 2 6 0.844D-02 0.157D-02 -382.05069713 1238.055221 -0.000001 -0.000002 0.000753 3 7 0.195D-02 0.137D-03 -382.05070698 1238.105627 -0.000001 -0.000003 0.000782 4 8 0.230D-03 0.678D-04 -382.05070964 1238.109831 -0.000001 -0.000002 0.000776 5 9 0.869D-04 0.144D-04 -382.05070975 1238.107333 -0.000001 -0.000003 0.000776 6 10 0.215D-04 0.488D-05 -382.05070977 1238.107649 -0.000001 -0.000003 0.000776 7 11 0.637D-05 0.205D-06 -382.05070977 1238.107630 -0.000001 -0.000003 0.000776 6 12 0.356D-06 0.486D-07 -382.05070977 1238.107622 -0.000001 -0.000003 0.000776 6 13 0.996D-07 0.234D-07 -382.05070977 1238.107641 -0.000001 -0.000003 0.000776 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050709766187 Nuclear energy 445.81037249 One-electron energy -1400.38919126 Two-electron energy 619.05382028 SCF exchange energy -55.29325139 Factor=0.2000 Density functional -46.52571127 B88=-55.31214274 DIRAC=-49.79029859 LYP= -2.30532859 VWN5= -4.47593921 Virial quotient -1.01652325 !RKS STATE 1.1 DIPOLE MOMENT -0.00000106 -0.00000296 0.00077589 Dipole moment /Debye -0.00000270 -0.00000753 0.00197198 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.69 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1339.89 24.20 25.80 25.78 25.74 25.78 24.14 25.73 25.66 25.81 25.83 REAL TIME * 1847.17 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000003102 -0.000008164 0.000024537 2 -0.000033546 0.000020958 -0.000398634 3 0.000068904 0.000011770 0.000033332 4 0.000002895 0.000008646 0.000087985 5 0.000030276 -0.000029793 -0.000009042 6 -0.000068394 -0.000011500 0.000073905 7 0.000006359 0.000058084 -0.000038696 8 -0.000006324 -0.000058037 0.000001558 9 0.000096078 0.000020593 0.000001262 10 -0.000096093 -0.000020558 0.000000257 11 0.000116147 0.000038927 0.000001514 12 -0.000116126 -0.000038920 -0.000051177 13 0.000014713 0.000003782 0.000283837 14 -0.000011824 0.000004207 -0.000010673 15 0.000000822 -0.000013489 -0.000000268 16 -0.000000780 0.000013483 -0.000002262 17 -0.000008791 -0.000024445 0.000000049 18 0.000008795 0.000024449 0.000003267 19 0.000138338 0.000018762 0.000000125 20 -0.000138345 -0.000018754 -0.000000874 Starting task 31. CPU= 1579.85 sec, Elapsed= 1843.84 sec Incrementing variable CX13 by 0.010000 BOH to 7.352395 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.352395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.548276675 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.348490041) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.062376854 9-20 2.073260896 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.091362910) (1.097122497) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.78669602 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.26095944 7- 9-20 122.26691701 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.76118929 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.47212355 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.72644902 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.194E+00 0.196E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1682974. AND WROTE 773463. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.25 SEC SORT2 READ 773463. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.20 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40182559 1239.689525 -0.015437 0.000101 0.000000 0 2 0.000D+00 0.748D-04 -382.03588233 1235.940942 0.007202 0.000369 0.000000 1 3 0.500D-01 0.480D-02 -382.03583270 1235.939240 0.007223 0.000368 0.000000 2 4 0.107D-04 0.480D-02 -382.03590101 1235.947676 0.007208 0.000361 0.000000 3 5 0.185D-04 0.479D-02 -382.05064373 1237.889135 -0.003536 0.001664 0.000000 3 6 0.638D-02 0.185D-03 -382.05065006 1237.944924 -0.000804 -0.001957 0.000000 3 7 0.403D-03 0.160D-03 -382.05066502 1237.944628 -0.003381 0.001776 0.000000 4 8 0.199D-03 0.259D-04 -382.05066537 1237.941298 -0.002325 -0.000215 0.000000 5 9 0.347D-04 0.734D-05 -382.05066540 1237.940950 -0.002712 0.000772 0.000000 6 10 0.111D-04 0.367D-05 -382.05066540 1237.940999 -0.002608 0.000417 0.000000 7 11 0.422D-05 0.563D-06 -382.05066540 1237.940718 -0.002596 0.000445 0.000000 6 12 0.162D-05 0.902D-06 -382.05066540 1237.940965 -0.002608 0.000440 0.000000 7 13 0.106D-05 0.216D-07 -382.05066540 1237.940969 -0.002609 0.000439 0.000000 7 14 0.372D-07 0.956D-08 -382.05066540 1237.940965 -0.002607 0.000441 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050665402892 Nuclear energy 445.72644902 One-electron energy -1400.22257227 Two-electron energy 618.97048233 SCF exchange energy -55.29208084 Factor=0.2000 Density functional -46.52502448 B88=-55.31137634 DIRAC=-49.78941211 LYP= -2.30526094 VWN5= -4.47589042 Virial quotient -1.01653326 !RKS STATE 1.1 DIPOLE MOMENT -0.00260652 0.00044052 0.00000000 Dipole moment /Debye -0.00662467 0.00111963 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1384.71 25.81 24.20 25.80 25.78 25.74 25.78 24.14 25.73 25.66 25.81 REAL TIME * 1908.36 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000484261 0.000205702 0.000000000 2 -0.000000924 -0.000040586 0.000000000 3 0.000036225 0.000002634 0.000000000 4 0.000021291 0.000017961 0.000000000 5 0.000012440 -0.000015409 0.000000000 6 -0.000032219 0.000051247 0.000000000 7 -0.003883649 0.002562918 0.000000000 8 -0.000016672 -0.000053201 0.000000000 9 0.009068367 -0.000991583 0.000000000 10 -0.000094069 -0.000025424 0.000000000 11 0.000107334 0.000046475 0.000000000 12 -0.000119683 -0.000040110 0.000000000 13 0.000011202 -0.000005140 0.000000000 14 -0.000011273 0.000003995 0.000000000 15 0.000082966 -0.000109096 0.000000000 16 -0.000001456 0.000013200 0.000000000 17 -0.000008170 -0.000023931 0.000000000 18 -0.003844240 -0.001026383 0.000000000 19 0.000138401 0.000017612 0.000000000 20 -0.000981609 -0.000590880 0.000000000 Starting task 32. CPU= 1633.93 sec, Elapsed= 1906.24 sec Incrementing variable CX13 by -0.010000 BOH to 7.332395 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.332395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.533382587 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.340608428) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.081508831 9-20 2.070071486 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.101487117) (1.095434734) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.48569911 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.12113134 7- 9-20 123.11397466 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 119.06218620 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 115.76489401 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.89473794 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.192E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683550. AND WROTE 773923. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.19 SEC SORT2 READ 773923. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40202148 1240.047651 0.015516 -0.000111 0.000000 0 2 0.000D+00 0.750D-04 -382.03581164 1236.243909 -0.007347 -0.000367 0.000000 1 3 0.500D-01 0.481D-02 -382.03588900 1236.246670 -0.007315 -0.000370 0.000000 2 4 0.167D-04 0.479D-02 -382.03594059 1236.253055 -0.007304 -0.000365 0.000000 3 5 0.139D-04 0.478D-02 -382.05064610 1238.222662 0.003404 -0.001639 0.000000 3 6 0.638D-02 0.184D-03 -382.05065260 1238.278536 0.000868 0.001846 0.000000 3 7 0.399D-03 0.157D-03 -382.05066711 1238.278408 0.003244 -0.001738 0.000000 4 8 0.196D-03 0.254D-04 -382.05066745 1238.275149 0.002286 0.000175 0.000000 5 9 0.340D-04 0.715D-05 -382.05066748 1238.274807 0.002631 -0.000781 0.000000 6 10 0.107D-04 0.356D-05 -382.05066749 1238.274852 0.002540 -0.000431 0.000000 7 11 0.411D-05 0.560D-06 -382.05066749 1238.274583 0.002528 -0.000461 0.000000 6 12 0.159D-05 0.885D-06 -382.05066749 1238.274821 0.002539 -0.000455 0.000000 7 13 0.104D-05 0.209D-07 -382.05066749 1238.274826 0.002540 -0.000455 0.000000 7 14 0.351D-07 0.807D-08 -382.05066749 1238.274821 0.002538 -0.000456 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050667485811 Nuclear energy 445.89473794 One-electron energy -1400.55640243 Two-electron energy 619.13741047 SCF exchange energy -55.29443112 Factor=0.2000 Density functional -46.52641346 B88=-55.31292777 DIRAC=-49.79120308 LYP= -2.30539677 VWN5= -4.47598862 Virial quotient -1.01651247 !RKS STATE 1.1 DIPOLE MOMENT 0.00253815 -0.00045568 0.00000000 Dipole moment /Debye 0.00645091 -0.00115814 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1430.69 25.84 25.81 24.20 25.80 25.78 25.74 25.78 24.14 25.73 25.66 REAL TIME * 1970.34 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000482790 -0.000225633 0.000000000 2 -0.000058805 0.000099978 0.000000000 3 0.000100023 0.000020085 0.000000000 4 -0.000015440 -0.000000468 0.000000000 5 0.000047657 -0.000044220 0.000000000 6 -0.000103677 -0.000073938 0.000000000 7 0.003955059 -0.002526027 0.000000000 8 0.000003644 -0.000062577 0.000000000 9 -0.008828155 0.001168557 0.000000000 10 -0.000098283 -0.000015620 0.000000000 11 0.000125148 0.000031606 0.000000000 12 -0.000112678 -0.000037643 0.000000000 13 0.000012477 -0.000003098 0.000000000 14 -0.000012443 0.000004255 0.000000000 15 -0.000080591 0.000082055 0.000000000 16 -0.000000129 0.000013561 0.000000000 17 -0.000009122 -0.000024896 0.000000000 18 0.003756849 0.001034068 0.000000000 19 0.000138265 0.000019639 0.000000000 20 0.000697412 0.000540317 0.000000000 Starting task 33. CPU= 1686.80 sec, Elapsed= 1967.05 sec Incrementing variable CY13 by 0.010000 BOH to -0.676495 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.676494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.534157893 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.341018702) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.069048859 9-20 2.081515304 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.094893583) (1.101490542) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.80501266 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.62513362 7- 9-20 122.56531690 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.74287265 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 115.80954947 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.84548979 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.181E+00 0.192E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683350. AND WROTE 773745. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773745. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.46 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40202766 1239.940367 0.010093 -0.003411 0.000000 0 2 0.000D+00 0.764D-04 -382.03586221 1236.146094 -0.008657 0.004601 0.000000 1 3 0.500D-01 0.480D-02 -382.03591175 1236.147858 -0.008637 0.004589 0.000000 2 4 0.107D-04 0.479D-02 -382.03600030 1236.158834 -0.008629 0.004587 0.000000 3 5 0.239D-04 0.478D-02 -382.05064613 1238.118895 0.000027 -0.001405 0.000000 3 6 0.637D-02 0.184D-03 -382.05065267 1238.174821 -0.001836 0.001769 0.000000 3 7 0.400D-03 0.157D-03 -382.05066723 1238.174688 0.000023 -0.001510 0.000000 4 8 0.196D-03 0.249D-04 -382.05066755 1238.171383 -0.000801 0.000229 0.000000 5 9 0.331D-04 0.681D-05 -382.05066757 1238.171091 -0.000478 -0.000673 0.000000 6 10 0.102D-04 0.347D-05 -382.05066758 1238.171124 -0.000575 -0.000322 0.000000 7 11 0.402D-05 0.569D-06 -382.05066758 1238.170855 -0.000581 -0.000355 0.000000 6 12 0.159D-05 0.887D-06 -382.05066758 1238.171093 -0.000573 -0.000350 0.000000 7 13 0.104D-05 0.208D-07 -382.05066758 1238.171098 -0.000572 -0.000349 0.000000 7 14 0.349D-07 0.807D-08 -382.05066758 1238.171093 -0.000574 -0.000350 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050667581483 Nuclear energy 445.84548979 One-electron energy -1400.45545514 Two-electron energy 619.08554661 SCF exchange energy -55.29418347 Factor=0.2000 Density functional -46.52624885 B88=-55.31275025 DIRAC=-49.79098688 LYP= -2.30537568 VWN5= -4.47597585 Virial quotient -1.01651567 !RKS STATE 1.1 DIPOLE MOMENT -0.00057390 -0.00034971 0.00000000 Dipole moment /Debye -0.00145860 -0.00088882 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1475.46 25.73 25.84 25.81 24.20 25.80 25.78 25.74 25.78 24.14 25.73 REAL TIME * 2031.03 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000126725 0.000164302 0.000000000 2 -0.000101077 0.000039572 0.000000000 3 0.000083062 0.000031094 0.000000000 4 -0.000016581 0.000009532 0.000000000 5 0.000059819 -0.000036056 0.000000000 6 -0.000118164 -0.000061576 0.000000000 7 0.002360068 -0.003642542 0.000000000 8 0.000005460 -0.000057749 0.000000000 9 -0.001032285 0.008685015 0.000000000 10 -0.000101079 -0.000017875 0.000000000 11 0.000095047 0.000038849 0.000000000 12 -0.000119236 -0.000039659 0.000000000 13 0.000008922 -0.000002338 0.000000000 14 -0.000012078 0.000004044 0.000000000 15 0.000323338 -0.000170603 0.000000000 16 -0.000001089 0.000013247 0.000000000 17 -0.000008254 -0.000024070 0.000000000 18 -0.000987159 -0.000980973 0.000000000 19 0.000138322 0.000017928 0.000000000 20 -0.000703760 -0.003970142 0.000000000 Starting task 34. CPU= 1740.28 sec, Elapsed= 2028.64 sec Incrementing variable CY13 by -0.010000 BOH to -0.696495 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.696494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.547505667 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.348082041) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.074876893 9-20 2.061771262 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.097977646) (1.091042444) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.46914688 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 120.76020975 7- 9-20 122.81296964 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 119.07873843 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.42682061 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.77546231 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.194E+00 0.196E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683329. AND WROTE 773664. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.19 SEC SORT2 READ 773664. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.17 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40182304 1239.796340 -0.010011 0.003422 0.000000 0 2 0.000D+00 0.761D-04 -382.03583448 1236.038368 0.008559 -0.004502 0.000000 1 3 0.500D-01 0.480D-02 -382.03581315 1236.037634 0.008568 -0.004507 0.000000 2 4 0.461D-05 0.481D-02 -382.04898842 1238.882431 0.005810 -0.002941 0.000000 2 5 0.657D-02 0.163D-02 -382.05065400 1237.997992 -0.000693 0.001672 0.000000 3 6 0.200D-02 0.146D-03 -382.05065825 1238.043206 0.002732 -0.002126 0.000000 3 7 0.312D-03 0.128D-03 -382.05066739 1238.047626 -0.000310 0.001681 0.000000 4 8 0.158D-03 0.222D-04 -382.05066764 1238.044278 0.000929 -0.000351 0.000000 5 9 0.316D-04 0.803D-05 -382.05066768 1238.044215 0.000436 0.000725 0.000000 6 10 0.117D-04 0.343D-05 -382.05066768 1238.044319 0.000539 0.000382 0.000000 7 11 0.409D-05 0.670D-06 -382.05066768 1238.044261 0.000564 0.000408 0.000000 7 12 0.852D-06 0.103D-06 -382.05066768 1238.044233 0.000511 0.000415 0.000000 7 13 0.325D-06 0.167D-06 -382.05066768 1238.044250 0.000543 0.000410 0.000000 8 14 0.203D-06 0.423D-08 -382.05066768 1238.044251 0.000543 0.000411 0.000000 7 15 0.888D-08 0.257D-08 -382.05066768 1238.044250 0.000543 0.000410 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050667683340 Nuclear energy 445.77546231 One-electron energy -1400.32306886 Two-electron energy 619.02212505 SCF exchange energy -55.29232455 Factor=0.2000 Density functional -46.52518618 B88=-55.31155052 DIRAC=-49.78962455 LYP= -2.30528180 VWN5= -4.47590306 Virial quotient -1.01653014 !RKS STATE 1.1 DIPOLE MOMENT 0.00054341 0.00040977 0.00000000 Dipole moment /Debye 0.00138113 0.00104147 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1522.60 27.24 25.73 25.84 25.81 24.20 25.80 25.78 25.74 25.78 24.14 REAL TIME * 2095.11 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000132859 -0.000182191 0.000000000 2 0.000040990 0.000019677 0.000000000 3 0.000053306 -0.000008312 0.000000000 4 0.000022393 0.000007944 0.000000000 5 0.000000335 -0.000023534 0.000000000 6 -0.000018142 0.000038755 0.000000000 7 -0.002279592 0.003725538 0.000000000 8 -0.000018494 -0.000058035 0.000000000 9 0.001128046 -0.008736452 0.000000000 10 -0.000091274 -0.000023161 0.000000000 11 0.000136862 0.000038937 0.000000000 12 -0.000113129 -0.000038128 0.000000000 13 0.000014764 -0.000005979 0.000000000 14 -0.000011644 0.000004190 0.000000000 15 -0.000318998 0.000139833 0.000000000 16 -0.000000502 0.000013503 0.000000000 17 -0.000009057 -0.000024763 0.000000000 18 0.001006912 0.001041593 0.000000000 19 0.000138344 0.000019328 0.000000000 20 0.000451740 0.004051259 0.000000000 Starting task 35. CPU= 1796.63 sec, Elapsed= 2093.03 sec Incrementing variable CZ13 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.010000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540840545 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344555010) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071964925 9-20 2.071666805 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096436699) (1.096278940) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63630867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.18991364 7- 9-20 122.68778810 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91100156 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11620585 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81019859 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 6.029 MB (compressed) written to integral file ( 43.0%) Node minimum: 6.029 MB, node maximum: 6.029 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 868505. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 868505. AND WROTE 1675365. INTEGRALS IN 23 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40195972 1239.868014 -0.000012 -0.000003 -0.004279 0 2 0.000D+00 0.862D-04 -382.03588604 1236.091869 -0.000030 0.000011 0.000290 1 3 0.500D-01 0.480D-02 -382.03590457 1236.092518 -0.000030 0.000011 0.000288 2 4 0.401D-05 0.480D-02 -382.04903668 1238.942015 -0.000007 -0.000008 -0.001319 2 5 0.656D-02 0.163D-02 -382.04569228 1237.133732 -0.000102 0.000056 -0.003556 2 6 0.527D-02 0.289D-02 -382.05070307 1238.104157 -0.000033 0.000001 -0.002024 3 7 0.338D-02 0.627D-04 -382.05070505 1238.108378 -0.000046 0.000021 -0.002038 4 8 0.917D-04 0.274D-04 -382.05070548 1238.107034 -0.000037 0.000005 -0.002045 5 9 0.338D-04 0.494D-05 -382.05070550 1238.107552 -0.000043 0.000017 -0.002044 6 10 0.727D-05 0.104D-05 -382.05070550 1238.107276 -0.000038 0.000005 -0.002044 7 11 0.139D-05 0.935D-07 -382.05070550 1238.107272 -0.000044 0.000023 -0.002044 5 12 0.227D-06 0.118D-06 -382.05070550 1238.107278 -0.000040 0.000010 -0.002044 6 13 0.139D-06 0.149D-07 -382.05070550 1238.107279 -0.000040 0.000012 -0.002044 7 14 0.226D-07 0.446D-08 -382.05070550 1238.107279 -0.000040 0.000011 -0.002044 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050705498652 Nuclear energy 445.81019859 One-electron energy -1400.38883725 Two-electron energy 619.05363941 SCF exchange energy -55.29324216 Factor=0.2000 Density functional -46.52570625 B88=-55.31213712 DIRAC=-49.79029226 LYP= -2.30532812 VWN5= -4.47593882 Virial quotient -1.01652326 !RKS STATE 1.1 DIPOLE MOMENT -0.00004031 0.00001073 -0.00204421 Dipole moment /Debye -0.00010244 0.00002728 -0.00519552 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.85 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1568.65 25.81 27.24 25.73 25.84 25.81 24.20 25.80 25.78 25.74 25.78 REAL TIME * 2157.30 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000003430 -0.000009059 0.000054664 2 -0.000029906 0.000029639 0.000014373 3 0.000068164 0.000011332 -0.000001030 4 0.000002902 0.000008730 -0.000000420 5 0.000030072 -0.000029747 -0.000004600 6 -0.000067987 -0.000011197 0.000003265 7 0.000002672 0.000062391 -0.000525202 8 -0.000006507 -0.000057865 0.000000862 9 0.000093788 0.000022292 0.001137357 10 -0.000096187 -0.000020515 0.000000114 11 0.000116128 0.000038910 0.000003218 12 -0.000116177 -0.000038884 -0.000001084 13 0.000011843 -0.000004154 0.000001250 14 -0.000011855 0.000004122 0.000000246 15 0.000000889 -0.000013870 0.000056954 16 -0.000000798 0.000013367 -0.000000040 17 -0.000008648 -0.000024414 -0.000000142 18 0.000015699 0.000025977 -0.000353910 19 0.000138330 0.000018611 -0.000000031 20 -0.000138993 -0.000025667 -0.000385842 Starting task 36. CPU= 1849.35 sec, Elapsed= 2154.09 sec Incrementing variable HX15 by 0.010000 BOH to 5.926512 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.926512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.082195899 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.101850698) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.72028179 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.64307954 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.79922193 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683308. AND WROTE 773658. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773658. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40182709 1239.851884 0.000249 -0.000138 0.000000 0 2 0.000D+00 0.279D-04 -382.03590875 1236.063910 0.000264 0.000841 0.000000 1 3 0.500D-01 0.480D-02 -382.03588466 1236.063059 0.000265 0.000842 0.000000 2 4 0.521D-05 0.480D-02 -382.04903130 1238.921147 0.000138 0.000989 0.000000 2 5 0.657D-02 0.163D-02 -382.05069329 1238.039431 -0.000180 0.000141 0.000000 3 6 0.200D-02 0.144D-03 -382.05069782 1238.085424 -0.000442 0.000283 0.000000 3 7 0.307D-03 0.124D-03 -382.05070654 1238.089355 -0.000286 0.000156 0.000000 4 8 0.153D-03 0.195D-04 -382.05070675 1238.085920 -0.000323 0.000218 0.000000 5 9 0.261D-04 0.485D-05 -382.05070676 1238.086149 -0.000298 0.000181 0.000000 6 10 0.638D-05 0.908D-06 -382.05070676 1238.086077 -0.000326 0.000221 0.000000 6 11 0.119D-05 0.169D-06 -382.05070676 1238.086033 -0.000282 0.000152 0.000000 6 12 0.541D-06 0.303D-06 -382.05070676 1238.086059 -0.000308 0.000195 0.000000 7 13 0.350D-06 0.146D-07 -382.05070676 1238.086062 -0.000310 0.000196 0.000000 6 14 0.232D-07 0.512D-08 -382.05070676 1238.086060 -0.000308 0.000195 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050706761742 Nuclear energy 445.79922193 One-electron energy -1400.36748098 Two-electron energy 619.04303010 SCF exchange energy -55.29292738 Factor=0.2000 Density functional -46.52547781 B88=-55.31187949 DIRAC=-49.79001376 LYP= -2.30530668 VWN5= -4.47592137 Virial quotient -1.01652569 !RKS STATE 1.1 DIPOLE MOMENT -0.00030828 0.00019535 0.00000000 Dipole moment /Debye -0.00078351 0.00049649 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1613.53 25.76 25.81 27.24 25.73 25.84 25.81 24.20 25.80 25.78 25.74 REAL TIME * 2218.08 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000069410 -0.000325864 0.000000000 2 -0.000010978 0.000008762 0.000000000 3 0.000069929 0.000012800 0.000000000 4 0.000004473 0.000009538 0.000000000 5 0.000032821 -0.000046825 0.000000000 6 -0.000121463 0.000006526 0.000000000 7 -0.000838486 -0.000711776 0.000000000 8 -0.000006160 -0.000056515 0.000000000 9 0.000178021 0.000341902 0.000000000 10 -0.000096833 -0.000020788 0.000000000 11 0.000116176 0.000038903 0.000000000 12 -0.000116174 -0.000038754 0.000000000 13 0.000010781 0.000003670 0.000000000 14 -0.000016532 0.000004292 0.000000000 15 0.000885471 0.000738560 0.000000000 16 -0.000000791 0.000013391 0.000000000 17 -0.000008553 -0.000024220 0.000000000 18 0.000025082 0.000024262 0.000000000 19 0.000138284 0.000018379 0.000000000 20 -0.000175657 0.000003758 0.000000000 Starting task 37. CPU= 1902.35 sec, Elapsed= 2215.72 sec Incrementing variable HX15 by -0.010000 BOH to 5.906512 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.906512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.077712296 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.099478077) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.18336890 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 119.17999243 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.82158577 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683379. AND WROTE 773723. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.32 SEC SORT2 READ 773723. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.36 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40210597 1239.884868 -0.000212 0.000150 0.000000 0 2 0.000D+00 0.279D-04 -382.03586662 1236.120609 -0.000311 -0.000845 0.000000 1 3 0.500D-01 0.481D-02 -382.03589522 1236.121600 -0.000310 -0.000844 0.000000 2 4 0.618D-05 0.480D-02 -382.04904483 1238.963589 -0.000145 -0.000973 0.000000 2 5 0.656D-02 0.163D-02 -382.05069328 1238.082803 0.000173 -0.000138 0.000000 3 6 0.199D-02 0.145D-03 -382.05069781 1238.128392 0.000436 -0.000278 0.000000 3 7 0.308D-03 0.125D-03 -382.05070659 1238.132594 0.000279 -0.000153 0.000000 4 8 0.153D-03 0.195D-04 -382.05070679 1238.129168 0.000316 -0.000214 0.000000 5 9 0.261D-04 0.485D-05 -382.05070681 1238.129392 0.000291 -0.000178 0.000000 6 10 0.637D-05 0.908D-06 -382.05070681 1238.129320 0.000319 -0.000217 0.000000 6 11 0.119D-05 0.168D-06 -382.05070681 1238.129276 0.000275 -0.000150 0.000000 6 12 0.535D-06 0.299D-06 -382.05070681 1238.129302 0.000302 -0.000192 0.000000 7 13 0.346D-06 0.158D-07 -382.05070681 1238.129304 0.000303 -0.000192 0.000000 6 14 0.238D-07 0.493D-08 -382.05070681 1238.129303 0.000302 -0.000192 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050706809606 Nuclear energy 445.82158577 One-electron energy -1400.41099794 Two-electron energy 619.06465143 SCF exchange energy -55.29357672 Factor=0.2000 Density functional -46.52594607 B88=-55.31240739 DIRAC=-49.79058519 LYP= -2.30535070 VWN5= -4.47595714 Virial quotient -1.01652076 !RKS STATE 1.1 DIPOLE MOMENT 0.00030155 -0.00019192 0.00000000 Dipole moment /Debye 0.00076642 -0.00048777 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1658.58 25.82 25.76 25.81 27.24 25.73 25.84 25.81 24.20 25.80 25.78 REAL TIME * 2285.02 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000065299 0.000311093 0.000000000 2 -0.000048195 0.000051559 0.000000000 3 0.000066581 0.000010130 0.000000000 4 0.000001265 0.000007968 0.000000000 5 0.000027631 -0.000012771 0.000000000 6 -0.000014692 -0.000029443 0.000000000 7 0.000838683 0.000817896 0.000000000 8 -0.000006818 -0.000059337 0.000000000 9 0.000014413 -0.000300400 0.000000000 10 -0.000095552 -0.000020173 0.000000000 11 0.000116129 0.000038866 0.000000000 12 -0.000116175 -0.000039037 0.000000000 13 0.000012884 -0.000012027 0.000000000 14 -0.000007145 0.000003993 0.000000000 15 -0.000874270 -0.000760110 0.000000000 16 -0.000000795 0.000013348 0.000000000 17 -0.000008764 -0.000024623 0.000000000 18 -0.000007854 0.000024952 0.000000000 19 0.000138383 0.000018883 0.000000000 20 -0.000101007 -0.000040765 0.000000000 Starting task 38. CPU= 1954.90 sec, Elapsed= 2281.75 sec Incrementing variable HY15 by 0.010000 BOH to 3.046219 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.046218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.089677941 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.105810024) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.39064723 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.97271410 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.78817109 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773679. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 7.79 SEC SORT2 READ 773679. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.23 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40220995 1239.837078 0.000053 0.001768 0.000000 0 2 0.000D+00 0.472D-04 -382.03592435 1236.044258 -0.001098 -0.000139 0.000000 1 3 0.500D-01 0.479D-02 -382.03588940 1236.043016 -0.001099 -0.000138 0.000000 2 4 0.757D-05 0.479D-02 -382.04901427 1238.904006 -0.001129 0.001460 0.000000 2 5 0.657D-02 0.164D-02 -382.05067836 1238.022352 -0.000654 0.000060 0.000000 3 6 0.200D-02 0.143D-03 -382.05068284 1238.068273 -0.000524 0.000344 0.000000 3 7 0.305D-03 0.123D-03 -382.05069143 1238.072061 -0.000736 0.000127 0.000000 4 8 0.152D-03 0.194D-04 -382.05069164 1238.068633 -0.000621 0.000217 0.000000 5 9 0.260D-04 0.485D-05 -382.05069165 1238.068872 -0.000665 0.000171 0.000000 6 10 0.638D-05 0.912D-06 -382.05069165 1238.068801 -0.000637 0.000212 0.000000 6 11 0.121D-05 0.197D-06 -382.05069165 1238.068746 -0.000676 0.000148 0.000000 6 12 0.592D-06 0.316D-06 -382.05069165 1238.068782 -0.000655 0.000188 0.000000 7 13 0.371D-06 0.231D-07 -382.05069165 1238.068786 -0.000653 0.000187 0.000000 6 14 0.335D-07 0.650D-08 -382.05069165 1238.068782 -0.000654 0.000188 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050691652992 Nuclear energy 445.78817109 One-electron energy -1400.34850693 Two-electron energy 619.03439086 SCF exchange energy -55.29186695 Factor=0.2000 Density functional -46.52474668 B88=-55.31103025 DIRAC=-49.78914459 LYP= -2.30525725 VWN5= -4.47586820 Virial quotient -1.01653249 !RKS STATE 1.1 DIPOLE MOMENT -0.00065439 0.00018805 0.00000000 Dipole moment /Debye -0.00166318 0.00047794 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1703.20 25.78 25.82 25.76 25.81 27.24 25.73 25.84 25.81 24.20 25.80 REAL TIME * 2353.34 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 0.000033640 -0.000034693 0.000000000 2 -0.000004301 0.000044710 0.000000000 3 0.000067897 0.000010318 0.000000000 4 0.000003428 0.000010561 0.000000000 5 0.000031911 -0.000031476 0.000000000 6 -0.000067417 -0.000004524 0.000000000 7 -0.000712875 -0.003715088 0.000000000 8 -0.000006381 -0.000057499 0.000000000 9 0.000000905 -0.000134582 0.000000000 10 -0.000096372 -0.000020623 0.000000000 11 0.000116592 0.000040084 0.000000000 12 -0.000115913 -0.000038812 0.000000000 13 0.000006999 -0.000002566 0.000000000 14 -0.000012334 0.000004454 0.000000000 15 0.000735452 0.003902504 0.000000000 16 -0.000000785 0.000013310 0.000000000 17 -0.000008650 -0.000024367 0.000000000 18 0.000007125 0.000043730 0.000000000 19 0.000138340 0.000018564 0.000000000 20 -0.000117259 -0.000024006 0.000000000 Starting task 39. CPU= 2007.84 sec, Elapsed= 2350.29 sec Incrementing variable HY15 by -0.010000 BOH to 3.026219 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.026218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.070187009 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.095495866) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.51416086 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.84920047 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.83281016 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683363. AND WROTE 773698. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773698. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40168665 1239.899787 -0.000035 -0.001762 0.000000 0 2 0.000D+00 0.474D-04 -382.03581802 1236.140397 0.001098 0.000052 0.000000 1 3 0.500D-01 0.481D-02 -382.03586777 1236.142110 0.001097 0.000053 0.000000 2 4 0.107D-04 0.480D-02 -382.03576069 1236.128988 0.001094 0.000062 0.000000 3 5 0.287D-04 0.482D-02 -382.05066920 1238.094623 0.000469 -0.000054 0.000000 3 6 0.642D-02 0.185D-03 -382.05067601 1238.150275 0.000753 -0.000428 0.000000 3 7 0.402D-03 0.158D-03 -382.05069074 1238.150292 0.000652 -0.000119 0.000000 4 8 0.196D-03 0.228D-04 -382.05069102 1238.146900 0.000653 -0.000257 0.000000 5 9 0.295D-04 0.484D-05 -382.05069103 1238.146756 0.000635 -0.000190 0.000000 6 10 0.602D-05 0.791D-06 -382.05069103 1238.146377 0.000660 -0.000252 0.000000 5 11 0.226D-05 0.122D-05 -382.05069103 1238.146716 0.000647 -0.000218 0.000000 6 12 0.146D-05 0.557D-07 -382.05069103 1238.146715 0.000644 -0.000212 0.000000 7 13 0.895D-07 0.220D-07 -382.05069103 1238.146720 0.000647 -0.000221 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050691033861 Nuclear energy 445.83281016 One-electron energy -1400.43017492 Two-electron energy 619.07335981 SCF exchange energy -55.29464626 Factor=0.2000 Density functional -46.52668609 B88=-55.31326754 DIRAC=-49.79146429 LYP= -2.30540033 VWN5= -4.47601078 Virial quotient -1.01651371 !RKS STATE 1.1 DIPOLE MOMENT 0.00064727 -0.00022070 0.00000000 Dipole moment /Debye 0.00164509 -0.00056093 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1746.66 24.22 25.78 25.82 25.76 25.81 27.24 25.73 25.84 25.81 24.20 REAL TIME * 2411.32 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000040074 0.000016085 0.000000000 2 -0.000056014 0.000014810 0.000000000 3 0.000068627 0.000012565 0.000000000 4 0.000002166 0.000007126 0.000000000 5 0.000028305 -0.000028189 0.000000000 6 -0.000069095 -0.000018266 0.000000000 7 0.000756226 0.003937247 0.000000000 8 -0.000006466 -0.000058278 0.000000000 9 0.000192043 0.000175871 0.000000000 10 -0.000095937 -0.000020374 0.000000000 11 0.000115813 0.000037569 0.000000000 12 -0.000116404 -0.000039029 0.000000000 13 0.000016422 -0.000005667 0.000000000 14 -0.000011406 0.000003699 0.000000000 15 -0.000763693 -0.004034734 0.000000000 16 -0.000000807 0.000013445 0.000000000 17 -0.000008683 -0.000024472 0.000000000 18 0.000010073 0.000004907 0.000000000 19 0.000138314 0.000018669 0.000000000 20 -0.000159409 -0.000012982 0.000000000 Starting task 40. CPU= 2058.62 sec, Elapsed= 2408.08 sec Incrementing variable HZ15 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.010000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079955306 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100665027) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45181358 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91088092 10- 8-16 118.91124664 17-10-19 116.11834690 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81037365 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.0%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 794875. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 794875. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196776 1239.868333 0.000008 0.000005 0.001967 0 2 0.000D+00 0.342D-04 -382.03589080 1236.092218 -0.000002 -0.000005 0.000429 1 3 0.500D-01 0.480D-02 -382.03589348 1236.092312 -0.000002 -0.000005 0.000429 2 4 0.580D-06 0.480D-02 -382.02883487 1238.329026 0.000001 0.000000 0.000588 1 5 0.125D-01 0.620D-02 -382.04915838 1238.915773 0.000001 -0.000002 0.001000 2 6 0.844D-02 0.157D-02 -382.05069703 1238.055227 0.000000 -0.000002 0.000810 3 7 0.195D-02 0.137D-03 -382.05070687 1238.105633 0.000001 -0.000003 0.000799 4 8 0.230D-03 0.678D-04 -382.05070953 1238.109836 0.000000 -0.000002 0.000802 5 9 0.869D-04 0.144D-04 -382.05070965 1238.107338 0.000001 -0.000003 0.000803 6 10 0.215D-04 0.488D-05 -382.05070966 1238.107653 0.000000 -0.000002 0.000802 7 11 0.637D-05 0.205D-06 -382.05070966 1238.107634 0.000001 -0.000003 0.000802 6 12 0.356D-06 0.493D-07 -382.05070966 1238.107626 0.000000 -0.000001 0.000802 6 13 0.103D-06 0.354D-07 -382.05070966 1238.107635 0.000001 -0.000003 0.000802 6 14 0.464D-07 0.667D-08 -382.05070966 1238.107632 0.000000 -0.000001 0.000802 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050709661648 Nuclear energy 445.81037365 One-electron energy -1400.38918820 Two-electron energy 619.05381611 SCF exchange energy -55.29325140 Factor=0.2000 Density functional -46.52571122 B88=-55.31214268 DIRAC=-49.79029852 LYP= -2.30532859 VWN5= -4.47593920 Virial quotient -1.01652325 !RKS STATE 1.1 DIPOLE MOMENT -0.00000028 -0.00000057 0.00080221 Dipole moment /Debye -0.00000072 -0.00000144 0.00203889 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.68 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1791.62 25.87 24.22 25.78 25.82 25.76 25.81 27.24 25.73 25.84 25.81 REAL TIME * 2471.65 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000002501 -0.000008512 0.000023658 2 -0.000030176 0.000029875 -0.000009415 3 0.000068189 0.000011427 -0.000000265 4 0.000002806 0.000008737 0.000000989 5 0.000030202 -0.000029802 -0.000000020 6 -0.000068192 -0.000011545 0.000024565 7 0.000004591 0.000048874 -0.000445744 8 -0.000006409 -0.000057955 -0.000000073 9 0.000095782 0.000020995 0.000056969 10 -0.000096149 -0.000020517 -0.000000035 11 0.000116167 0.000038889 -0.000000653 12 -0.000116174 -0.000038882 0.000000172 13 0.000011869 -0.000004100 -0.000000263 14 -0.000011827 0.000004161 -0.000002267 15 0.000002764 -0.000005260 0.000304752 16 -0.000000788 0.000013419 0.000000000 17 -0.000008696 -0.000024426 0.000000033 18 0.000008606 0.000024445 -0.000092920 19 0.000138333 0.000018669 0.000000021 20 -0.000138398 -0.000018493 0.000140500 Starting task 41. CPU= 2111.43 sec, Elapsed= 2468.50 sec Incrementing variable HX17 by 0.010000 BOH to -9.314413 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.314413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.062376854 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.091362910) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.11090209 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.19930335 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.83373399 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683455. AND WROTE 773730. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773730. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40177414 1239.902473 0.001880 -0.000089 0.000000 0 2 0.000D+00 0.449D-04 -382.03597674 1236.134308 0.004722 -0.002046 0.000000 1 3 0.500D-01 0.478D-02 -382.03587778 1236.130815 0.004746 -0.002056 0.000000 2 4 0.214D-04 0.480D-02 -382.03592650 1236.136828 0.004745 -0.002057 0.000000 3 5 0.131D-04 0.479D-02 -382.05066984 1238.095167 0.001852 -0.000299 0.000000 3 6 0.639D-02 0.184D-03 -382.05067659 1238.151581 0.000379 -0.000669 0.000000 3 7 0.401D-03 0.157D-03 -382.05069119 1238.151089 0.001367 -0.000327 0.000000 4 8 0.195D-03 0.227D-04 -382.05069147 1238.147708 0.001107 -0.000486 0.000000 5 9 0.294D-04 0.487D-05 -382.05069148 1238.147570 0.001214 -0.000395 0.000000 6 10 0.610D-05 0.909D-06 -382.05069148 1238.147217 0.001138 -0.000489 0.000000 5 11 0.237D-05 0.124D-05 -382.05069149 1238.147540 0.001165 -0.000438 0.000000 6 12 0.147D-05 0.994D-07 -382.05069149 1238.147526 0.001180 -0.000433 0.000000 7 13 0.148D-06 0.387D-07 -382.05069149 1238.147537 0.001176 -0.000435 0.000000 7 14 0.536D-07 0.813D-08 -382.05069149 1238.147530 0.001175 -0.000434 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050691485428 Nuclear energy 445.83373399 One-electron energy -1400.43151142 Two-electron energy 619.07376507 SCF exchange energy -55.29462339 Factor=0.2000 Density functional -46.52667913 B88=-55.31325580 DIRAC=-49.79145984 LYP= -2.30540266 VWN5= -4.47601058 Virial quotient -1.01651350 !RKS STATE 1.1 DIPOLE MOMENT 0.00117545 -0.00043388 0.00000000 Dipole moment /Debye 0.00298750 -0.00110273 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1836.59 25.82 25.87 24.22 25.78 25.82 25.76 25.81 27.24 25.73 25.84 REAL TIME * 2532.34 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000001605 -0.000007101 0.000000000 2 -0.000030066 0.000027509 0.000000000 3 0.000072924 0.000013598 0.000000000 4 0.000002255 0.000036437 0.000000000 5 0.000026235 -0.000034779 0.000000000 6 -0.000070187 -0.000007281 0.000000000 7 0.000005947 0.000056868 0.000000000 8 -0.000165774 -0.000183146 0.000000000 9 0.000096694 0.000020883 0.000000000 10 -0.003946973 -0.001037284 0.000000000 11 0.000115588 0.000038490 0.000000000 12 -0.000114923 -0.000038617 0.000000000 13 0.000011710 -0.000003989 0.000000000 14 -0.000012072 0.000005049 0.000000000 15 0.000000915 -0.000013328 0.000000000 16 0.000015784 0.000011991 0.000000000 17 0.003965477 0.001014617 0.000000000 18 0.000008381 0.000024230 0.000000000 19 0.000157977 0.000094119 0.000000000 20 -0.000138286 -0.000018267 0.000000000 Starting task 42. CPU= 2164.80 sec, Elapsed= 2529.64 sec Incrementing variable HX17 by -0.010000 BOH to -9.334413 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.334413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.081508831 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.101487117) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.27207090 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.03813455 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.78725849 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.263E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683201. AND WROTE 773631. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773631. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40212419 1239.834426 -0.001902 0.000088 0.000000 0 2 0.000D+00 0.446D-04 -382.03576750 1236.050238 -0.004564 0.002026 0.000000 1 3 0.500D-01 0.482D-02 -382.03587688 1236.054032 -0.004538 0.002015 0.000000 2 4 0.236D-04 0.480D-02 -382.03587029 1236.053218 -0.004538 0.002015 0.000000 3 5 0.178D-05 0.480D-02 -382.02873304 1238.289337 0.005604 -0.003276 0.000000 1 6 0.125D-01 0.621D-02 -382.04914345 1238.876438 -0.002637 0.001701 0.000000 2 7 0.845D-02 0.157D-02 -382.05067916 1238.015824 -0.001573 0.000262 0.000000 3 8 0.194D-02 0.136D-03 -382.05068886 1238.065958 -0.000778 0.000628 0.000000 4 9 0.229D-03 0.678D-04 -382.05069152 1238.070163 -0.001239 0.000334 0.000000 5 10 0.868D-04 0.143D-04 -382.05069163 1238.067672 -0.001064 0.000513 0.000000 6 11 0.215D-04 0.494D-05 -382.05069165 1238.067987 -0.001154 0.000369 0.000000 7 12 0.652D-05 0.710D-06 -382.05069164 1238.067988 -0.001099 0.000513 0.000000 6 13 0.169D-05 0.879D-06 -382.05069165 1238.067970 -0.001116 0.000429 0.000000 7 14 0.974D-06 0.482D-07 -382.05069165 1238.067961 -0.001133 0.000433 0.000000 7 15 0.119D-06 0.504D-07 -382.05069165 1238.067968 -0.001124 0.000431 0.000000 8 16 0.627D-07 0.207D-08 -382.05069165 1238.067969 -0.001125 0.000432 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050691645331 Nuclear energy 445.78725849 One-electron energy -1400.34718123 Two-electron energy 619.03398475 SCF exchange energy -55.29188996 Factor=0.2000 Density functional -46.52475366 B88=-55.31104198 DIRAC=-49.78914916 LYP= -2.30525494 VWN5= -4.47586840 Virial quotient -1.01653269 !RKS STATE 1.1 DIPOLE MOMENT -0.00112450 0.00043198 0.00000000 Dipole moment /Debye -0.00285801 0.00109792 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1885.07 28.89 25.82 25.87 24.22 25.78 25.82 25.76 25.81 27.24 25.73 REAL TIME * 2598.96 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000004034 -0.000010292 0.000000000 2 -0.000030358 0.000032095 0.000000000 3 0.000063551 0.000009282 0.000000000 4 0.000003123 -0.000018917 0.000000000 5 0.000034205 -0.000024813 0.000000000 6 -0.000066234 -0.000015717 0.000000000 7 0.000006952 0.000058919 0.000000000 8 0.000152011 0.000066481 0.000000000 9 0.000095724 0.000020108 0.000000000 10 0.003654174 0.000957364 0.000000000 11 0.000116751 0.000039275 0.000000000 12 -0.000117414 -0.000039160 0.000000000 13 0.000012012 -0.000004255 0.000000000 14 -0.000011614 0.000003251 0.000000000 15 0.000000697 -0.000013413 0.000000000 16 -0.000017162 0.000014886 0.000000000 17 -0.003882867 -0.001024876 0.000000000 18 0.000008900 0.000024599 0.000000000 19 0.000119968 -0.000055871 0.000000000 20 -0.000138384 -0.000018945 0.000000000 Starting task 43. CPU= 2221.36 sec, Elapsed= 2595.57 sec Incrementing variable HY17 by 0.010000 BOH to 0.092721 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.092721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.069048859 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.094893583) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.45675963 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 115.85344582 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81375263 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683341. AND WROTE 773687. INTEGRALS IN 3 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.17 SEC SORT2 READ 773687. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40200389 1239.871784 -0.000874 0.001796 0.000000 0 2 0.000D+00 0.290D-04 -382.03593698 1236.093173 0.002958 -0.002006 0.000000 1 3 0.500D-01 0.479D-02 -382.03589547 1236.091709 0.002964 -0.002010 0.000000 2 4 0.899D-05 0.480D-02 -382.03595110 1236.098589 0.002962 -0.002008 0.000000 3 5 0.150D-04 0.479D-02 -382.05068528 1238.058355 0.000870 0.000315 0.000000 3 6 0.639D-02 0.184D-03 -382.05069196 1238.114543 0.000183 0.000169 0.000000 3 7 0.399D-03 0.157D-03 -382.05070649 1238.114086 0.000666 0.000312 0.000000 4 8 0.195D-03 0.226D-04 -382.05070677 1238.110699 0.000523 0.000247 0.000000 5 9 0.293D-04 0.486D-05 -382.05070678 1238.110567 0.000582 0.000287 0.000000 6 10 0.605D-05 0.818D-06 -382.05070678 1238.110192 0.000534 0.000238 0.000000 5 11 0.229D-05 0.124D-05 -382.05070678 1238.110528 0.000556 0.000269 0.000000 6 12 0.147D-05 0.572D-07 -382.05070678 1238.110525 0.000565 0.000269 0.000000 7 13 0.940D-07 0.236D-07 -382.05070678 1238.110533 0.000553 0.000267 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050706782919 Nuclear energy 445.81375263 One-electron energy -1400.39377731 Two-electron energy 619.05526651 SCF exchange energy -55.29359556 Factor=0.2000 Density functional -46.52594862 B88=-55.31241817 DIRAC=-49.79057795 LYP= -2.30534502 VWN5= -4.47595700 Virial quotient -1.01652160 !RKS STATE 1.1 DIPOLE MOMENT 0.00055347 0.00026741 0.00000000 Dipole moment /Debye 0.00140669 0.00067965 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1928.05 24.13 28.89 25.82 25.87 24.22 25.78 25.82 25.76 25.81 27.24 REAL TIME * 2656.86 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000003488 -0.000008088 0.000000000 2 -0.000030004 0.000031706 0.000000000 3 0.000066904 0.000006067 0.000000000 4 0.000015227 -0.000024870 0.000000000 5 0.000039483 -0.000021913 0.000000000 6 -0.000067454 -0.000013874 0.000000000 7 0.000005769 0.000057221 0.000000000 8 0.000279833 0.000041670 0.000000000 9 0.000096552 0.000020899 0.000000000 10 -0.001124510 -0.001026916 0.000000000 11 0.000117262 0.000039238 0.000000000 12 -0.000113915 -0.000035564 0.000000000 13 0.000012278 -0.000004111 0.000000000 14 -0.000011882 0.000004433 0.000000000 15 0.000001009 -0.000013405 0.000000000 16 -0.000001351 0.000032796 0.000000000 17 0.001010711 0.000903386 0.000000000 18 0.000008471 0.000024268 0.000000000 19 -0.000162563 0.000005305 0.000000000 20 -0.000138333 -0.000018249 0.000000000 Starting task 44. CPU= 2271.89 sec, Elapsed= 2653.56 sec Incrementing variable HY17 by -0.010000 BOH to 0.072721 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.072721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.074876893 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.097977646) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 120.92770154 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.38250391 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.80703199 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683344. AND WROTE 773684. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.15 SEC SORT2 READ 773684. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40192766 1239.864938 0.000829 -0.001795 0.000000 0 2 0.000D+00 0.290D-04 -382.03583748 1236.091325 -0.002944 0.002021 0.000000 1 3 0.500D-01 0.481D-02 -382.03588387 1236.092935 -0.002938 0.002016 0.000000 2 4 0.100D-04 0.480D-02 -382.03584683 1236.088374 -0.002939 0.002018 0.000000 3 5 0.997D-05 0.481D-02 -382.05068485 1238.052893 -0.000876 -0.000311 0.000000 3 6 0.641D-02 0.184D-03 -382.05069151 1238.108696 -0.000199 -0.000160 0.000000 3 7 0.399D-03 0.157D-03 -382.05070597 1238.108368 -0.000673 -0.000308 0.000000 4 8 0.194D-03 0.226D-04 -382.05070625 1238.104975 -0.000533 -0.000240 0.000000 5 9 0.293D-04 0.486D-05 -382.05070627 1238.104846 -0.000591 -0.000282 0.000000 6 10 0.606D-05 0.820D-06 -382.05070626 1238.104467 -0.000545 -0.000230 0.000000 5 11 0.229D-05 0.124D-05 -382.05070627 1238.104806 -0.000566 -0.000263 0.000000 6 12 0.147D-05 0.563D-07 -382.05070627 1238.104803 -0.000575 -0.000263 0.000000 7 13 0.927D-07 0.234D-07 -382.05070627 1238.104811 -0.000563 -0.000262 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050706265689 Nuclear energy 445.80703199 One-electron energy -1400.38466847 Two-electron energy 619.05240538 SCF exchange energy -55.29290831 Factor=0.2000 Density functional -46.52547516 B88=-55.31186872 DIRAC=-49.79002072 LYP= -2.30531227 VWN5= -4.47592151 Virial quotient -1.01652486 !RKS STATE 1.1 DIPOLE MOMENT -0.00056327 -0.00026163 0.00000000 Dipole moment /Debye -0.00143160 -0.00066495 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 1971.31 24.22 24.13 28.89 25.82 25.87 24.22 25.78 25.82 25.76 25.81 REAL TIME * 2714.36 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000002099 -0.000009266 0.000000000 2 -0.000030192 0.000027795 0.000000000 3 0.000069384 0.000016722 0.000000000 4 -0.000009867 0.000042187 0.000000000 5 0.000020739 -0.000037624 0.000000000 6 -0.000068829 -0.000008955 0.000000000 7 0.000006929 0.000058608 0.000000000 8 -0.000292488 -0.000157423 0.000000000 9 0.000095736 0.000020118 0.000000000 10 0.000935474 0.000995582 0.000000000 11 0.000115089 0.000038474 0.000000000 12 -0.000118436 -0.000042145 0.000000000 13 0.000011409 -0.000004134 0.000000000 14 -0.000011795 0.000003815 0.000000000 15 0.000000607 -0.000013397 0.000000000 16 -0.000000660 -0.000005914 0.000000000 17 -0.001028128 -0.000960909 0.000000000 18 0.000008903 0.000024584 0.000000000 19 0.000436555 0.000030897 0.000000000 20 -0.000138331 -0.000019017 0.000000000 Starting task 45. CPU= 2322.59 sec, Elapsed= 2711.18 sec Incrementing variable HZ17 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.010000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071964925 10-19 2.071642669 (1.100652306) (1.096423929) (1.096266169) (1.096436699) (1.096266169) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19145454 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11801972 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81037957 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.7%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 789086. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 789086. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196771 1239.868349 -0.000015 0.000000 0.001974 0 2 0.000D+00 0.380D-04 -382.03589087 1236.092225 0.000003 0.000002 0.000279 1 3 0.500D-01 0.480D-02 -382.03589465 1236.092357 0.000003 0.000002 0.000280 2 4 0.817D-06 0.480D-02 -382.02883675 1238.329042 0.000016 -0.000006 0.001616 1 5 0.125D-01 0.620D-02 -382.04915874 1238.915754 0.000000 0.000003 0.000875 2 6 0.844D-02 0.157D-02 -382.05069731 1238.055231 0.000005 -0.000001 0.000943 3 7 0.195D-02 0.137D-03 -382.05070715 1238.105637 0.000004 0.000001 0.000937 4 8 0.230D-03 0.678D-04 -382.05070981 1238.109840 0.000005 -0.000001 0.000941 5 9 0.869D-04 0.144D-04 -382.05070993 1238.107342 0.000005 0.000000 0.000942 6 10 0.215D-04 0.488D-05 -382.05070994 1238.107658 0.000005 -0.000001 0.000942 7 11 0.637D-05 0.205D-06 -382.05070994 1238.107639 0.000004 0.000001 0.000942 6 12 0.356D-06 0.496D-07 -382.05070994 1238.107631 0.000005 -0.000002 0.000942 6 13 0.104D-06 0.365D-07 -382.05070994 1238.107639 0.000005 0.000001 0.000942 6 14 0.477D-07 0.717D-08 -382.05070994 1238.107637 0.000005 -0.000002 0.000942 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050709942012 Nuclear energy 445.81037957 One-electron energy -1400.38919690 Two-electron energy 619.05381856 SCF exchange energy -55.29325129 Factor=0.2000 Density functional -46.52571117 B88=-55.31214263 DIRAC=-49.79029845 LYP= -2.30532858 VWN5= -4.47593920 Virial quotient -1.01652325 !RKS STATE 1.1 DIPOLE MOMENT 0.00000535 -0.00000216 0.00094168 Dipole moment /Debye 0.00001359 -0.00000548 0.00239336 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.66 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2016.08 25.69 24.22 24.13 28.89 25.82 25.87 24.22 25.78 25.82 25.76 REAL TIME * 2774.73 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000002817 -0.000008685 0.000001540 2 -0.000030148 0.000029790 -0.000003342 3 0.000068213 0.000011458 -0.000004321 4 0.000002908 0.000008858 0.000129261 5 0.000030168 -0.000029812 0.000000295 6 -0.000068128 -0.000011447 -0.000008962 7 0.000006378 0.000057956 -0.000000083 8 -0.000007354 -0.000057494 0.000056402 9 0.000096142 0.000020533 -0.000000143 10 -0.000086754 -0.000018204 -0.000353921 11 0.000116156 0.000038882 0.000000072 12 -0.000116175 -0.000038893 0.000001394 13 0.000011836 -0.000004163 0.000000044 14 -0.000011861 0.000004110 0.000003266 15 0.000000801 -0.000013431 0.000000014 16 -0.000000819 0.000013397 -0.000092920 17 -0.000017069 -0.000026997 0.000248661 18 0.000008702 0.000024426 0.000000276 19 0.000138157 0.000018381 0.000022673 20 -0.000138337 -0.000018665 -0.000000207 Starting task 46. CPU= 2375.09 sec, Elapsed= 2771.39 sec Incrementing variable HX19 by 0.010000 BOH to -7.002025 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.002025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.073260896 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.097122497) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.41697436 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.39116710 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81723701 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683416. AND WROTE 773732. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773732. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40190132 1239.881010 0.002917 0.000096 0.000000 0 2 0.000D+00 0.281D-04 -382.03586027 1236.111295 -0.002682 -0.000071 0.000000 1 3 0.500D-01 0.481D-02 -382.03588696 1236.112221 -0.002679 -0.000071 0.000000 2 4 0.577D-05 0.480D-02 -382.04903955 1238.957937 -0.000479 0.000221 0.000000 2 5 0.656D-02 0.163D-02 -382.05069250 1238.076320 0.000139 -0.000326 0.000000 3 6 0.199D-02 0.145D-03 -382.05069701 1238.121890 0.000132 0.000021 0.000000 3 7 0.308D-03 0.125D-03 -382.05070581 1238.126072 0.000175 -0.000298 0.000000 4 8 0.154D-03 0.195D-04 -382.05070601 1238.122637 0.000138 -0.000140 0.000000 5 9 0.262D-04 0.486D-05 -382.05070603 1238.122862 0.000167 -0.000248 0.000000 6 10 0.642D-05 0.979D-06 -382.05070603 1238.122799 0.000133 -0.000127 0.000000 6 11 0.153D-05 0.619D-06 -382.05070603 1238.122784 0.000154 -0.000202 0.000000 7 12 0.705D-06 0.315D-07 -382.05070603 1238.122773 0.000154 -0.000202 0.000000 7 13 0.530D-07 0.128D-07 -382.05070603 1238.122778 0.000153 -0.000198 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050706029655 Nuclear energy 445.81723701 One-electron energy -1400.40372911 Two-electron energy 619.06138905 SCF exchange energy -55.29308255 Factor=0.2000 Density functional -46.52560299 B88=-55.31200582 DIRAC=-49.79018052 LYP= -2.30532989 VWN5= -4.47593234 Virial quotient -1.01652387 !RKS STATE 1.1 DIPOLE MOMENT 0.00015287 -0.00019769 0.00000000 Dipole moment /Debye 0.00038854 -0.00050245 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2059.38 24.36 25.69 24.22 24.13 28.89 25.82 25.87 24.22 25.78 25.82 REAL TIME * 2832.52 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000003213 -0.000008856 0.000000000 2 -0.000028262 0.000027381 0.000000000 3 0.000056860 0.000025818 0.000000000 4 0.000019771 -0.000007530 0.000000000 5 0.000030423 -0.000030391 0.000000000 6 -0.000067738 -0.000012750 0.000000000 7 0.000006484 0.000057654 0.000000000 8 0.000106065 0.000240346 0.000000000 9 0.000096203 0.000020511 0.000000000 10 -0.000938600 -0.000604744 0.000000000 11 0.000116115 0.000038983 0.000000000 12 -0.000131690 -0.000051637 0.000000000 13 0.000011508 -0.000004315 0.000000000 14 -0.000010993 0.000003410 0.000000000 15 0.000000760 -0.000013401 0.000000000 16 -0.000038181 0.000034568 0.000000000 17 0.000010608 -0.000322777 0.000000000 18 0.000008739 0.000024409 0.000000000 19 0.000893487 0.000601990 0.000000000 20 -0.000138347 -0.000018669 0.000000000 Starting task 47. CPU= 2425.79 sec, Elapsed= 2829.48 sec Incrementing variable HX19 by -0.010000 BOH to -7.022025 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.022025423 2.731625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.070071486 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.095434734) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.96303510 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 115.84510635 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.80356183 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683268. AND WROTE 773640. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 773640. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40203187 1239.855732 -0.002950 -0.000084 0.000000 0 2 0.000D+00 0.281D-04 -382.03591618 1236.073279 0.002678 0.000071 0.000000 1 3 0.500D-01 0.480D-02 -382.03589393 1236.072494 0.002681 0.000071 0.000000 2 4 0.482D-05 0.480D-02 -382.04903787 1238.926829 0.000469 -0.000214 0.000000 2 5 0.657D-02 0.163D-02 -382.05069533 1238.045924 -0.000150 0.000330 0.000000 3 6 0.200D-02 0.144D-03 -382.05069988 1238.091932 -0.000145 -0.000013 0.000000 3 7 0.307D-03 0.124D-03 -382.05070859 1238.095888 -0.000187 0.000303 0.000000 4 8 0.153D-03 0.195D-04 -382.05070880 1238.092461 -0.000150 0.000146 0.000000 5 9 0.262D-04 0.487D-05 -382.05070881 1238.092686 -0.000178 0.000253 0.000000 6 10 0.642D-05 0.978D-06 -382.05070881 1238.092622 -0.000145 0.000134 0.000000 6 11 0.152D-05 0.612D-06 -382.05070881 1238.092608 -0.000166 0.000208 0.000000 7 12 0.698D-06 0.317D-07 -382.05070881 1238.092597 -0.000166 0.000208 0.000000 7 13 0.532D-07 0.128D-07 -382.05070881 1238.092602 -0.000165 0.000203 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050708812247 Nuclear energy 445.80356183 One-electron energy -1400.37475160 Two-electron energy 619.04630103 SCF exchange energy -55.29342083 Factor=0.2000 Density functional -46.52582007 B88=-55.31228007 DIRAC=-49.79041754 LYP= -2.30532748 VWN5= -4.47594611 Virial quotient -1.01652260 !RKS STATE 1.1 DIPOLE MOMENT -0.00016484 0.00020338 0.00000000 Dipole moment /Debye -0.00041896 0.00051691 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2102.69 24.14 24.36 25.69 24.22 24.13 28.89 25.82 25.87 24.22 25.78 REAL TIME * 2890.50 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000002425 -0.000008513 0.000000000 2 -0.000032090 0.000032156 0.000000000 3 0.000078948 -0.000002753 0.000000000 4 -0.000014374 0.000025168 0.000000000 5 0.000029851 -0.000029215 0.000000000 6 -0.000068633 -0.000010150 0.000000000 7 0.000006289 0.000058208 0.000000000 8 -0.000118473 -0.000355156 0.000000000 9 0.000096123 0.000020530 0.000000000 10 0.000740563 0.000550497 0.000000000 11 0.000116223 0.000038751 0.000000000 12 -0.000099550 -0.000026973 0.000000000 13 0.000012180 -0.000003960 0.000000000 14 -0.000012679 0.000004858 0.000000000 15 0.000000847 -0.000013408 0.000000000 16 0.000036458 -0.000007571 0.000000000 17 -0.000027420 0.000276363 0.000000000 18 0.000008619 0.000024436 0.000000000 19 -0.000612130 -0.000554640 0.000000000 20 -0.000138326 -0.000018628 0.000000000 Starting task 48. CPU= 2475.97 sec, Elapsed= 2887.01 sec Incrementing variable HY19 by 0.010000 BOH to 2.741625 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.741625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.081515304 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.101490542) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.73369090 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.07445056 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.78974998 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.284E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683327. AND WROTE 773675. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.18 SEC SORT2 READ 773675. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40211988 1239.839713 -0.000462 0.001664 0.000000 0 2 0.000D+00 0.458D-04 -382.03577072 1236.059331 -0.006721 0.000484 0.000000 1 3 0.500D-01 0.482D-02 -382.03588080 1236.063139 -0.006689 0.000479 0.000000 2 4 0.238D-04 0.480D-02 -382.03585971 1236.060537 -0.006691 0.000477 0.000000 3 5 0.568D-05 0.480D-02 -382.05066916 1238.022918 -0.002220 0.000178 0.000000 3 6 0.640D-02 0.183D-03 -382.05067286 1238.102923 -0.000820 0.000669 0.000000 2 7 0.413D-03 0.168D-03 -382.05069002 1238.071443 -0.001696 0.000229 0.000000 3 8 0.215D-03 0.273D-04 -382.05069044 1238.075379 -0.001482 0.000414 0.000000 4 9 0.348D-04 0.477D-05 -382.05069045 1238.074603 -0.001571 0.000313 0.000000 5 10 0.577D-05 0.864D-06 -382.05069045 1238.074493 -0.001502 0.000426 0.000000 5 11 0.167D-05 0.759D-06 -382.05069045 1238.074594 -0.001532 0.000353 0.000000 6 12 0.873D-06 0.869D-07 -382.05069045 1238.074620 -0.001541 0.000359 0.000000 7 13 0.133D-06 0.280D-07 -382.05069045 1238.074615 -0.001537 0.000358 0.000000 7 14 0.374D-07 0.556D-08 -382.05069045 1238.074613 -0.001540 0.000359 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050690454443 Nuclear energy 445.78974998 One-electron energy -1400.35301392 Two-electron energy 619.03730656 SCF exchange energy -55.29185259 Factor=0.2000 Density functional -46.52473307 B88=-55.31101327 DIRAC=-49.78912851 LYP= -2.30525726 VWN5= -4.47586764 Virial quotient -1.01653280 !RKS STATE 1.1 DIPOLE MOMENT -0.00154033 0.00035887 0.00000000 Dipole moment /Debye -0.00391487 0.00091210 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2147.21 25.74 24.14 24.36 25.69 24.22 24.13 28.89 25.82 25.87 24.22 REAL TIME * 2950.81 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000004035 -0.000009492 0.000000000 2 -0.000030534 0.000033597 0.000000000 3 0.000057378 0.000015746 0.000000000 4 -0.000011302 0.000013794 0.000000000 5 0.000028718 -0.000030895 0.000000000 6 -0.000067832 -0.000013217 0.000000000 7 0.000007240 0.000059728 0.000000000 8 -0.000085315 -0.000192283 0.000000000 9 0.000095200 0.000019795 0.000000000 10 -0.000650411 -0.003974559 0.000000000 11 0.000116076 0.000038876 0.000000000 12 -0.000118624 -0.000032155 0.000000000 13 0.000011595 -0.000004129 0.000000000 14 -0.000012120 0.000003758 0.000000000 15 0.000000559 -0.000013460 0.000000000 16 0.000021510 0.000007971 0.000000000 17 0.000065999 -0.000037781 0.000000000 18 0.000008952 0.000024734 0.000000000 19 0.000705306 0.004109143 0.000000000 20 -0.000138361 -0.000019171 0.000000000 Starting task 49. CPU= 2528.21 sec, Elapsed= 2947.43 sec Incrementing variable HY19 by -0.010000 BOH to 2.721625 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.721625401 0.000000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.061771262 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.091042444) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.64547785 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.16266360 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.83123499 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683359. AND WROTE 773695. INTEGRALS IN 3 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.15 SEC SORT2 READ 773695. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40177620 1239.897154 0.000444 -0.001660 0.000000 0 2 0.000D+00 0.461D-04 -382.03597144 1236.125241 0.006826 -0.000575 0.000000 1 3 0.500D-01 0.478D-02 -382.03587234 1236.121735 0.006856 -0.000580 0.000000 2 4 0.215D-04 0.480D-02 -382.03593791 1236.129833 0.006849 -0.000585 0.000000 3 5 0.177D-04 0.479D-02 -382.05066883 1238.088482 0.002267 -0.000210 0.000000 3 6 0.639D-02 0.184D-03 -382.05067557 1238.144934 0.000779 -0.000632 0.000000 3 7 0.401D-03 0.157D-03 -382.05069016 1238.144431 0.001769 -0.000273 0.000000 4 8 0.195D-03 0.227D-04 -382.05069044 1238.141052 0.001496 -0.000443 0.000000 5 9 0.294D-04 0.487D-05 -382.05069045 1238.140916 0.001607 -0.000344 0.000000 6 10 0.610D-05 0.913D-06 -382.05069045 1238.140563 0.001529 -0.000443 0.000000 5 11 0.238D-05 0.124D-05 -382.05069045 1238.140885 0.001557 -0.000390 0.000000 6 12 0.148D-05 0.103D-06 -382.05069045 1238.140871 0.001572 -0.000384 0.000000 7 13 0.152D-06 0.383D-07 -382.05069045 1238.140882 0.001568 -0.000387 0.000000 7 14 0.535D-07 0.819D-08 -382.05069045 1238.140875 0.001568 -0.000386 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050690451974 Nuclear energy 445.83123499 One-electron energy -1400.42566294 Two-electron energy 619.07043770 SCF exchange energy -55.29466128 Factor=0.2000 Density functional -46.52670020 B88=-55.31328511 DIRAC=-49.79148104 LYP= -2.30540035 VWN5= -4.47601135 Virial quotient -1.01651338 !RKS STATE 1.1 DIPOLE MOMENT 0.00156778 -0.00038567 0.00000000 Dipole moment /Debye 0.00398463 -0.00098020 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.63 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2191.80 25.74 25.74 24.14 24.36 25.69 24.22 24.13 28.89 25.82 25.87 REAL TIME * 3010.89 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000001623 -0.000007887 0.000000000 2 -0.000029863 0.000026031 0.000000000 3 0.000079103 0.000007142 0.000000000 4 0.000016742 0.000003566 0.000000000 5 0.000031740 -0.000028700 0.000000000 6 -0.000068549 -0.000009746 0.000000000 7 0.000005673 0.000056032 0.000000000 8 0.000072786 0.000076305 0.000000000 9 0.000097229 0.000021189 0.000000000 10 0.000480993 0.004046891 0.000000000 11 0.000116266 0.000038879 0.000000000 12 -0.000113540 -0.000045655 0.000000000 13 0.000012127 -0.000004110 0.000000000 14 -0.000011576 0.000004533 0.000000000 15 0.000001055 -0.000013271 0.000000000 16 -0.000023019 0.000019063 0.000000000 17 -0.000083982 -0.000012065 0.000000000 18 0.000008292 0.000024087 0.000000000 19 -0.000451549 -0.004184276 0.000000000 20 -0.000138306 -0.000018007 0.000000000 Starting task 50. CPU= 2580.59 sec, Elapsed= 3007.43 sec Incrementing variable HZ19 by 0.010000 BOH to 0.010000 BOH Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555004 0.445053674 0.000000000 2 C 6.00 0.924078927 2.483895454 0.000000000 3 C 6.00 -1.690889354 2.053616273 0.000000000 4 C 6.00 -2.676555004 -0.445053674 0.000000000 5 C 6.00 -0.924078927 -2.483895454 0.000000000 6 C 6.00 1.690889354 -2.053616273 0.000000000 7 C 6.00 5.450227999 1.009227643 0.000000000 8 C 6.00 -5.450227999 -1.009227643 0.000000000 9 C 6.00 7.342395048 -0.686494779 0.000000000 10 C 6.00 -7.342395048 0.686494779 0.000000000 11 H 1.00 2.989238368 -3.671322474 0.000000000 12 H 1.00 -2.989238368 3.671322474 0.000000000 13 H 1.00 1.644335534 4.431401483 0.000000000 14 H 1.00 -1.644335534 -4.431401483 0.000000000 15 H 1.00 5.916512370 3.036218753 0.000000000 16 H 1.00 -5.916512370 -3.036218753 0.000000000 17 H 1.00 -9.324413259 0.082721260 0.000000000 18 H 1.00 9.324413259 -0.082721260 0.000000000 19 H 1.00 -7.012025423 2.731625401 0.010000000 20 H 1.00 7.012025423 -2.731625401 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688502967 1- 6 2.686054407 1- 7 2.830468893 2- 3 2.650131937 2-13 2.076427055 (1.422694604) (1.421398882) (1.497819742) (1.402389528) (1.098797956) 3- 4 2.686054407 3-12 2.074291088 4- 5 2.688502967 4- 8 2.830468893 5- 6 2.650131937 (1.421398882) (1.097667651) (1.422694604) (1.497819742) (1.402389528) 5-14 2.076427055 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 (1.098797956) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071666805 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096278940) Bond angles 1- 2- 3 121.33655069 1- 2-13 119.02328488 1- 6- 5 120.87203890 1- 6-11 119.72189484 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 1- 6 117.79141041 2- 1- 7 119.18324005 2- 3- 4 120.87203890 2- 3-12 119.40606626 3- 2-13 119.64016443 3- 4- 5 117.79141041 3- 4- 8 123.02534954 4- 3-12 119.72189484 4- 5- 6 121.33655069 4- 5-14 119.02328488 4- 8-10 126.63663867 4- 8-16 114.45211469 5- 4- 8 119.18324005 5- 6-11 119.40606626 6- 1- 7 123.02534954 6- 5-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 8-10-17 121.19185855 8-10-19 122.68936619 9- 7-15 118.91124664 10- 8-16 118.91124664 17-10-19 116.11801962 18- 9-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 445.81037622 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.9%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 793254. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 7.71 SEC SORT2 READ 793254. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Computed new grid on record 1800.1 in CPU time 1.5 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 35 ( 35 ) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.1 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196770 1239.868339 -0.000010 0.000005 0.002083 0 2 0.000D+00 0.374D-04 -382.03589089 1236.092231 -0.000003 -0.000004 0.000243 1 3 0.500D-01 0.480D-02 -382.03589449 1236.092357 -0.000003 -0.000004 0.000243 2 4 0.779D-06 0.480D-02 -382.02883633 1238.329031 0.000012 -0.000006 0.001666 1 5 0.125D-01 0.620D-02 -382.04915873 1238.915755 -0.000003 0.000001 0.000925 2 6 0.844D-02 0.157D-02 -382.05069731 1238.055230 0.000001 -0.000004 0.000985 3 7 0.195D-02 0.137D-03 -382.05070715 1238.105636 0.000000 -0.000001 0.000980 4 8 0.230D-03 0.678D-04 -382.05070981 1238.109839 0.000001 -0.000004 0.000984 5 9 0.869D-04 0.144D-04 -382.05070993 1238.107341 0.000001 -0.000002 0.000985 6 10 0.215D-04 0.488D-05 -382.05070994 1238.107657 0.000001 -0.000003 0.000984 7 11 0.637D-05 0.205D-06 -382.05070994 1238.107637 0.000001 -0.000002 0.000984 6 12 0.356D-06 0.496D-07 -382.05070994 1238.107629 0.000001 -0.000004 0.000984 6 13 0.104D-06 0.366D-07 -382.05070994 1238.107638 0.000001 -0.000002 0.000984 6 14 0.478D-07 0.719D-08 -382.05070994 1238.107636 0.000001 -0.000005 0.000984 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050709942279 Nuclear energy 445.81037622 One-electron energy -1400.38919283 Two-electron energy 619.05381783 SCF exchange energy -55.29325129 Factor=0.2000 Density functional -46.52571117 B88=-55.31214264 DIRAC=-49.79029845 LYP= -2.30532858 VWN5= -4.47593921 Virial quotient -1.01652325 !RKS STATE 1.1 DIPOLE MOMENT 0.00000148 -0.00000456 0.00098427 Dipole moment /Debye 0.00000375 -0.00001158 0.00250159 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 8.67 500 610 700 900 702 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 2101 GRID RKS 2 12 1.79 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5500 RKS HINFO PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2236.51 25.80 25.74 25.74 24.14 24.36 25.69 24.22 24.13 28.89 25.82 REAL TIME * 3082.21 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh Orbitals from record 2101.1 Number of closed-shell orbitals: 35 ( 35 ) Number of occupied orbitals: 35 ( 35 ) Number of electrons= 70 Singlet Space symmetry=1 Wavefunction type: CLOSED DFT GRADIENT, EXFAC= 0.200 RKS GRADIENT FOR STATE 1.1 Atom dE/dx dE/dy dE/dz 1 -0.000002818 -0.000008681 -0.000000814 2 -0.000030155 0.000029801 0.000001490 3 0.000068234 0.000011427 0.000002699 4 0.000002994 0.000008808 -0.000082057 5 0.000030179 -0.000029807 0.000000338 6 -0.000068136 -0.000011441 0.000002701 7 0.000006371 0.000057958 0.000000561 8 -0.000007183 -0.000057339 0.000047360 9 0.000096140 0.000020531 -0.000000019 10 -0.000097225 -0.000030096 -0.000385825 11 0.000116161 0.000038879 -0.000000056 12 -0.000116098 -0.000038912 0.000002549 13 0.000011837 -0.000004164 0.000000132 14 -0.000011865 0.000004111 -0.000000871 15 0.000000801 -0.000013431 0.000000014 16 -0.000000857 0.000013482 0.000140508 17 -0.000008440 -0.000024226 0.000022682 18 0.000008702 0.000024428 -0.000000201 19 0.000139693 0.000027337 0.000248629 20 -0.000138336 -0.000018666 0.000000181 Numerical KS-SCF000 hessian completed. CPU-time: 2633.02 sec, Elapsed: 3078.80 sec Reset grid_freeze to 0.0 Recomputing wavefunction at initial geometry Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 703 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676554974 0.445053501 0.000000000 2 C 6.00 0.924078861 2.483895366 0.000000000 3 C 6.00 -1.690889253 2.053616211 0.000000000 4 C 6.00 -2.676555033 -0.445053847 0.000000000 5 C 6.00 -0.924078993 -2.483895543 0.000000000 6 C 6.00 1.690889455 -2.053616334 0.000000000 7 C 6.00 5.450227956 1.009227745 0.000000000 8 C 6.00 -5.450228042 -1.009227542 0.000000000 9 C 6.00 7.342395081 -0.686494580 0.000000000 10 C 6.00 -7.342395015 0.686494978 0.000000000 11 H 1.00 2.989238345 -3.671322609 0.000000000 12 H 1.00 -2.989238391 3.671322339 0.000000000 13 H 1.00 1.644335426 4.431401423 0.000000000 14 H 1.00 -1.644335643 -4.431401543 0.000000000 15 H 1.00 5.916512231 3.036218892 0.000000000 16 H 1.00 -5.916512508 -3.036218615 0.000000000 17 H 1.00 -9.324413201 0.082721420 0.000000000 18 H 1.00 9.324413316 -0.082721099 0.000000000 19 H 1.00 -7.012025154 2.731625559 0.000000000 20 H 1.00 7.012025693 -2.731625243 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.688503055 1- 6 2.686054255 1- 7 2.830468935 2- 3 2.650131768 2-13 2.076427067 (1.422694651) (1.421398801) (1.497819764) (1.402389439) (1.098797963) 3- 4 2.686054558 3-12 2.074291108 4- 5 2.688502879 4- 8 2.830468851 5- 6 2.650132106 (1.421398962) (1.097667662) (1.422694558) (1.497819720) (1.402389617) 5-14 2.076427043 6-11 2.074291067 7- 9 2.540820858 7-15 2.079931281 8-10 2.540820875 (1.098797950) (1.097667641) (1.344544592) (1.100652313) (1.344544601) 8-16 2.079931252 9-18 2.071940806 9-20 2.071642672 10-17 2.071940781 10-19 2.071642666 (1.100652298) (1.096423936) (1.096266170) (1.096423922) (1.096266167) Bond angles 1- 2- 3 121.33655009 1- 2-13 119.02328684 1- 6- 5 120.87203717 1- 6-11 119.72190048 1- 7- 9 126.63663594 1- 7-15 114.45211739 2- 1- 6 117.79141272 2- 1- 7 119.18323396 2- 3- 4 120.87204063 2- 3-12 119.40607017 3- 2-13 119.64016308 3- 4- 5 117.79140811 3- 4- 8 123.02534575 4- 3-12 119.72188920 4- 5- 6 121.33655129 4- 5-14 119.02328292 4- 8-10 126.63664140 4- 8-16 114.45211199 5- 4- 8 119.18324614 5- 6-11 119.40606235 6- 1- 7 123.02535333 6- 5-14 119.64016579 7- 9-18 121.19186254 7- 9-20 122.68979841 8-10-17 121.19185455 8-10-19 122.68979070 9- 7-15 118.91124667 10- 8-16 118.91124661 17-10-19 116.11835475 18- 9-20 116.11833905 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) SYMMETRY CHANGED: INITIALIZING OCCUPATION NUCLEAR REPULSION ENERGY 445.81042271 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.182E+00 0.193E+00 0.195E+00 0.216E+00 0.224E+00 0.249E+00 0.262E+00 0.283E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 41.1%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1683335. AND WROTE 773683. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC SORT2 READ 773683. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.16 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Warning: extending grid record 1800.2 from 985 to 1705 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90624 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2101.2 Use fine grid record 1800.2 for energy threshold 1.0D-06 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -381.40196951 1239.868385 0.000000 0.000000 0.000000 0 2 0.000D+00 0.140D-06 -382.03589233 1236.092317 0.000000 0.000000 0.000000 1 3 0.500D-01 0.480D-02 -382.03589220 1236.092313 0.000000 0.000000 0.000000 2 4 0.277D-07 0.480D-02 -382.02883030 1238.329029 0.000000 0.000000 0.000000 1 5 0.125D-01 0.620D-02 -382.04915976 1238.915915 0.000000 0.000000 0.000000 2 6 0.844D-02 0.157D-02 -382.05069855 1238.055305 0.000000 0.000000 0.000000 3 7 0.195D-02 0.137D-03 -382.05070840 1238.105710 0.000000 0.000000 0.000000 4 8 0.230D-03 0.678D-04 -382.05071105 1238.109914 0.000000 0.000000 0.000000 5 9 0.869D-04 0.144D-04 -382.05071117 1238.107416 0.000000 0.000000 0.000000 6 10 0.215D-04 0.488D-05 -382.05071119 1238.107732 0.000000 0.000000 0.000000 7 11 0.637D-05 0.205D-06 -382.05071119 1238.107713 0.000000 0.000000 0.000000 6 12 0.356D-06 0.351D-07 -382.05071119 1238.107700 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.050711185695 Nuclear energy 445.81042271 One-electron energy -1400.38927055 Two-electron energy 619.05385007 SCF exchange energy -55.29325487 Factor=0.2000 Density functional -46.52571342 B88=-55.31214520 DIRAC=-49.79030116 LYP= -2.30532876 VWN5= -4.47593937 Virial quotient -1.01652324 !RKS STATE 1.1 DIPOLE MOMENT 0.00000001 -0.00000003 0.00000000 Dipole moment /Debye 0.00000003 -0.00000007 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 8.29 500 610 700 900 703 950 970 1001 1100 1400 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 960 1650 1300 1700 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 1800 GRID 2 15 1.85 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2101 5300 5400 5450 703 RKS HESS FREQ NMOD GEOM PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS CPU TIMES * 2279.58 24.13 25.80 25.74 25.74 24.14 24.36 25.69 24.22 24.13 28.89 REAL TIME * 3139.04 SEC DISK USED * 27.07 MB ********************************************************************************************************************************** cclib-1.1/data/Molpro/basicMolpro2006/dvb_spks.out0000664000175000017500000033151212106006171021653 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,divinylbenzene sp dft gprint,basis,orbital basis=sto-3g geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 ks,b3lyp; orbprint,10 {matrop load,s print,s} Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * divinylbenzene sp dft Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 23-Jun-07 TIME: 23:32:51 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = STO-3G SETTING CXX2 = 1.43000000 SETTING CXX3 = 1.40300000 SETTING CXX4 = 1.40900000 SETTING CC8 = 1.45000000 SETTING CCC8 = 120.00000000 SETTING HC10 = 1.09700000 SETTING HCC10 = 120.00000000 SETTING HC12 = 1.09872000 SETTING HCC12 = 120.00000000 SETTING CC14 = 1.34230000 SETTING CCC14 = 120.00000000 SETTING HC16 = 1.10000000 SETTING HCC16 = 120.00000000 SETTING HC18 = 1.09660000 SETTING HCC18 = 109.47100000 SETTING HC20 = 1.09590000 SETTING HCC20 = 126.00000000 Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.5175472 0.7291343 0.6278061 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.651107080 0.523546236 0.000000000 2 C 6.00 0.855682047 2.509406975 0.000000000 3 C 6.00 -1.752833324 2.004280785 0.000000000 4 C 6.00 -2.651107080 -0.523546236 0.000000000 5 C 6.00 -0.855682047 -2.509406975 0.000000000 6 C 6.00 1.752833324 -2.004280785 0.000000000 7 C 6.00 5.330164351 1.098711304 0.000000000 8 C 6.00 -5.330164351 -1.098711304 0.000000000 9 C 6.00 7.031308534 -0.782868479 0.000000000 10 C 6.00 -7.031308534 0.782868479 0.000000000 11 H 1.00 3.097427459 -3.582101290 0.000000000 12 H 1.00 -3.097427459 3.582101290 0.000000000 13 H 1.00 1.493258712 4.485370929 0.000000000 14 H 1.00 -1.493258712 -4.485370929 0.000000000 15 H 1.00 5.968483787 3.076977240 0.000000000 16 H 1.00 -5.968483787 -3.076977240 0.000000000 17 H 1.00 -8.943814497 -0.015027804 0.000000000 18 H 1.00 8.943814497 0.015027804 0.000000000 19 H 1.00 -6.604866389 2.809437980 0.000000000 20 H 1.00 6.604866389 -2.809437980 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.677161542 1- 6 2.682686189 1- 7 2.740102683 2- 3 2.656972884 2-13 2.076279738 (1.416692980) (1.419616498) (1.450000000) (1.406009602) (1.098720000) 3- 4 2.682686189 3-12 2.073029409 4- 5 2.677161542 4- 8 2.740102683 5- 6 2.656972884 (1.419616498) (1.097000000) (1.416692980) (1.450000000) (1.406009602) 5-14 2.076279738 6-11 2.073029409 7- 9 2.536579194 7-15 2.078698587 8-10 2.536579194 (1.098720000) (1.097000000) (1.342300000) (1.100000000) (1.342300000) 8-16 2.078698587 9-18 2.072273519 9-20 2.070950711 10-17 2.072273519 10-19 2.070950711 (1.100000000) (1.096600000) (1.095900000) (1.096600000) (1.095900000) Bond angles 1- 2- 3 121.15746356 1- 2-13 120.00000000 1- 6- 5 120.52228233 1- 6-11 120.00000000 1- 7- 9 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 2- 3- 4 120.52228233 2- 3-12 119.47771767 3- 2-13 118.84253644 3- 4- 5 118.32025410 3- 4- 8 121.67974590 4- 3-12 120.00000000 4- 5- 6 121.15746356 4- 5-14 120.00000000 4- 8-10 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6-11 119.47771767 6- 1- 7 121.67974590 6- 5-14 118.84253644 7- 9-18 109.47100000 7- 9-20 126.00000000 8-10-17 109.47100000 8-10-19 126.00000000 9- 7-15 120.00000000 10- 8-16 120.00000000 17-10-19 124.52900000 18- 9-20 124.52900000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 452.43145287 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.5%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1716680. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.24 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 2.57 2.46 REAL TIME * 2.81 SEC DISK USED * 20.44 MB ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated B88) Gradient terms: 1 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 91888 points in CPU time 1.4 Computed new grid on record 1800.1 in CPU time 2.9 52452 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.40E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Density guess generated from atomic densities. Occupancy: 35 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS Generated new metagrid on record 1801.2 with target accuracy 1.0D-03 and 13864 points in CPU time 0.5 Computed new grid on record 1801.1 in CPU time 0.7 1 0.000D+00 0.000D+00 -384.45991632 1259.235887 0.000000 0.000000 0.000000 0 2 0.000D+00 0.195D-01 -382.02209497 1248.860324 0.000000 0.000000 0.000000 0 3 0.101D+00 0.417D-02 -382.02346872 1253.504036 0.000000 0.000000 0.000000 1 4 0.870D-02 0.343D-02 -382.02869654 1251.249273 0.000000 0.000000 0.000000 2 5 0.598D-02 0.194D-02 -382.03081145 1251.404858 0.000000 0.000000 0.000000 3 6 0.240D-02 0.291D-03 -382.03085550 1251.502023 0.000000 0.000000 0.000000 4 Selecting fine grid and restarting DIIS Use fine grid record 1800.2 for energy threshold 1.0D-06 7 0.413D-03 0.100D-03 -382.02936576 1251.518325 0.000000 0.000000 0.000000 5 8 0.118D-03 0.576D-04 -382.02936873 1251.516413 0.000000 0.000000 0.000000 1 9 0.118D-03 0.195D-04 -382.02936881 1251.514092 0.000000 0.000000 0.000000 2 10 0.411D-04 0.173D-04 -382.02936897 1251.517311 0.000000 0.000000 0.000000 3 11 0.219D-04 0.421D-05 -382.02936898 1251.515823 0.000000 0.000000 0.000000 4 12 0.701D-05 0.149D-05 -382.02936897 1251.516898 0.000000 0.000000 0.000000 0 Final occupancy: 35 !RKS STATE 1.1 ENERGY -382.029368972795 Nuclear energy 452.43145287 One-electron energy -1413.64578350 Two-electron energy 625.75844883 SCF exchange energy -55.35161045 Factor=0.2000 Density functional -46.57348718 B88=-55.36387090 DIRAC=-49.85164134 LYP= -2.31135142 VWN5= -4.47986408 Virial quotient -1.01579989 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2 -10.0114 -42.4570 0.699171 0.032195 -0.000491 -0.000018 0.000000 -0.019143 -0.007823 -0.002746 0.003446 0.000000 0.019680 0.007788 -0.001212 -0.004222 0.000000 -0.699171 -0.032195 -0.000491 -0.000018 0.000000 0.019143 0.007823 -0.002746 0.003446 0.000000 -0.019680 -0.007788 -0.001212 -0.004222 0.000000 -0.028148 -0.007347 0.004144 0.001003 0.000000 0.028148 0.007347 0.004144 0.001003 0.000000 -0.000390 0.000516 -0.000179 0.000154 0.000000 0.000390 -0.000516 -0.000179 0.000154 0.000000 0.000359 -0.000359 0.000353 -0.000353 0.000350 -0.000350 0.000096 -0.000096 0.000110 -0.000110 2.1 2 -10.0113 -42.4568 -0.699165 -0.031991 0.000210 -0.000044 0.000000 0.019631 0.006996 0.003117 -0.003233 0.000000 0.019967 0.006948 -0.001643 -0.004139 0.000000 -0.699165 -0.031991 -0.000210 0.000044 0.000000 0.019631 0.006996 -0.003117 0.003233 0.000000 0.019967 0.006948 0.001643 0.004139 0.000000 0.028561 0.007425 -0.004186 -0.001015 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********************************************************************************************************************************** PROGRAM * MATROP Overlap matrix loaded to S MATRIX S SYMMETRY BLOCK 1.1 1.00000000 0.24836240 0.00000000 0.00000000 0.00000000 0.00000063 0.03603334 0.04008405 -0.04433565 0.00000000 0.00000000 0.00157513 0.00349629 -0.00117556 0.00000000 0.00000000 0.00031305 0.00083516 0.00016493 0.00000000 0.00000000 0.00160580 0.00283837 0.00245485 0.00000000 0.00000060 0.03577997 0.01987447 0.05592865 0.00000000 0.00000035 0.03323705 -0.05398710 -0.01159046 0.00000000 0.00000000 0.00000012 0.00000049 0.00000010 0.00000000 0.00000000 0.00182513 -0.00403092 0.00120224 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00502688 0.00008070 0.00504251 0.00008249 0.00465363 0.00000005 0.00000000 0.00012209 0.00000003 0.00103347 0.24836240 1.00000000 0.00000000 0.00000000 0.00000000 0.03603334 0.35634501 0.25606975 -0.28323035 0.00000000 0.00157513 0.05595688 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0.00000001 0.00103347 0.03081162 0.03451006 -0.02909168 0.00000000 0.00000370 0.00089606 0.00123731 -0.00114470 0.00000000 0.00000002 0.00004126 0.00007967 -0.00004589 0.00000000 0.00000003 0.00005065 0.00010846 -0.00002679 0.00000000 0.00000919 0.00155596 0.00282768 -0.00011372 0.00000000 0.00156605 0.04079724 0.05736983 -0.00952008 0.00000000 0.00515845 0.09386871 0.03772484 -0.11566177 0.00000000 0.00000000 0.00000027 0.00000073 -0.00000010 0.00000000 0.06142351 0.48736474 -0.09580076 -0.45527134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14004399 0.00000223 0.00025307 0.00065488 0.01373228 0.00000031 0.00000000 0.13132245 0.00000001 1.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.32 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1800 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 2 5 0.59 700 1000 1800 1801 2100 GEOM BASIS GRID GRID RKS PROGRAMS * TOTAL MATROP KS INT CPU TIMES * 17.75 0.01 15.17 2.46 REAL TIME * 20.05 SEC DISK USED * 24.25 MB ********************************************************************************************************************************** KS-SCF -382.02936897 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/dvb_ir.com0000664000175000017500000000253012106006171021247 0ustar noelnoel00000000000000 ***, divinylbenzene normal mode analysis basis=sto-3g geometry={angstrom; C,, 1.4163719978, 0.2355121874, 0.0000000000 C,, 0.4890015094, 1.3144209166, 0.0000000000 C,, -0.8947801234, 1.0867269771, 0.0000000000 C,, -1.4163720294, -0.2355123705, 0.0000000000 C,, -0.4890015794, -1.3144210102, 0.0000000000 C,, 0.8947802299, -1.0867270423, 0.0000000000 C,, 2.8841366364, 0.5340603619, 0.0000000000 C,, -2.8841366816, -0.5340602541, 0.0000000000 H,, 1.5818369242, -1.9427803982, 0.0000000000 H,, -1.5818369485, 1.9427802557, 0.0000000000 H,, 0.8701448970, 2.3449968145, 0.0000000000 H,, -0.8701450118, -2.3449968779, 0.0000000000 C,, 3.8854284299, -0.3632773132, 0.0000000000 C,, -3.8854283949, 0.3632775240, 0.0000000000 H,, 3.1308836661, 1.6066979605, 0.0000000000 H,, -3.1308838129, -1.6066978140, 0.0000000000 H,, -4.9342673261, 0.0437742937, 0.0000000000 H,, 4.9342673873, -0.0437741237, 0.0000000000 H,, -3.7106041810, 1.4455140984, 0.0000000000 H,, 3.7106044660, -1.4455139314, 0.0000000000 } ks,b3lyp; {freq;print,hessian} cclib-1.1/data/Molpro/basicMolpro2006/metadata.txt0000664000175000017500000000132412106006171021623 0ustar noelnoel00000000000000dvb_spks: single-point DFT (10 virtual orbitals printed) Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** dvb_sphf: single-point RHF (all virtual orbitals printed) Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** dvb_sphf_un: single-point UHF (all virtual orbitals printed) Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** C_bigbasis(_cart): single-point HF (all virtual orbitals printed) Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** dvb_gopt: geometry optimization with DFT (all virtual orbitals printed) Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** h2o_mpN: single-point MPN Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** h2o_ccd, h2o_ccsd, h2occsd(t): single-point CCD, CCSD, CCSD(T) Linux 2.6.5-7.283-sn2 #1 SMP ia64 ***** dvb_ir Linux 2.6.5-7.283-sn2 #1 SMP ia64 cclib-1.1/data/Molpro/basicMolpro2006/h2o_mp4.com0000664000175000017500000000050512106006171021252 0ustar noelnoel00000000000000***,h2o !A title r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf MP4 !fourth-order Moeller-Plesset perturbation theory cclib-1.1/data/Molpro/basicMolpro2006/dvb_gopt.com0000664000175000017500000000251312106006171021607 0ustar noelnoel00000000000000***, divinylbenzene geom opt gprint,basis,orbital gthresh,thrgrad=0.0002 basis=sto-3g geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 optg,procedure=rundft rundft={ks,b3lyp} ks,b3lyp; orbprint,9999 cclib-1.1/data/Molpro/basicMolpro2006/h2o_mp3.out0000664000175000017500000003220612106006171021305 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,h2o r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf MP3 !third-order Moeller-Plesset perturbation theory Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * h2o Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:45 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** SETTING R = 1.85000000 SETTING THETA = 104.00000000 Variable memory set to 200000000 words, buffer space 230000 words Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.127449274 2 H1 1.00 0.000000000 1.457819894 1.011524455 3 H2 1.00 0.000000000 -1.457819894 1.011524455 Bond lengths in Bohr (Angstrom) 1-2 1.850000000 1-3 1.850000000 (0.978977911) (0.978977911) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 24A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 8.99162654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 Eigenvalues of metric 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file ( 77.4%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 45150. Node maximum: 45150. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.17 0.07 REAL TIME * 0.27 SEC DISK USED * 6.80 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 Final occupancy: 5 !RHF STATE 1.1 ENERGY -76.024889896268 Nuclear energy 8.99162654 One-electron energy -122.78659651 Two-electron energy 37.77008007 Virial quotient -1.00152914 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.20 0.03 0.07 REAL TIME * 0.30 SEC DISK USED * 6.93 MB ********************************************************************************************************************************** Reading current basis input from record 610.1 1PROGRAM * MP3 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 Number of core orbitals: 1 ( 1 ) Number of closed-shell orbitals: 4 ( 4 ) Number of external orbitals: 19 ( 19 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 76 Number of doubly external CSFs: 2926 Total number of CSFs: 3003 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW Reference energy: -76.02488990 CORR.ENERGY TOTAL ENERGY ENERGY CHANGE MP2: -0.20322920 -76.22811910 -0.20322920 SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22458510 MP3(D): -0.21003024 -76.23492014 -0.00680104 Norm of t1 vector: 0.00000000 S-energy: 0.00000000 T1 diagnostic: 0.00000000 Norm of t2 vector: 0.05125717 P-energy: -0.21003024 RESULTS ======= MP3 singlet pair energy 0.000000000000 MP3 triplet pair energy 0.000000000000 Reference energy -76.024889896268 Correlation energy -0.210030241788 !MP3 STATE 1.1 ENERGY -76.234920138056 Program statistics: Available memory in ccsd: 199999852 Min. memory needed in ccsd: 17080 Max. memory used in ccsd: 18366 Max. memory used in cckext: 48556 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1380 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL MP3 HF INT CPU TIMES * 0.25 0.04 0.03 0.07 REAL TIME * 0.35 SEC DISK USED * 7.55 MB ********************************************************************************************************************************** MP3 HF-SCF -76.23492014 -76.02488990 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/h2o_ccsd(t).com0000664000175000017500000000046612106006171022001 0ustar noelnoel00000000000000***,h2o !A title r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf CCSD(T) !Coupled-Cluster with triples cclib-1.1/data/Molpro/basicMolpro2006/h2o_ccsd.out0000664000175000017500000003474312106006171021532 0ustar noelnoel00000000000000 MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,h2o r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf CCSD !Coupled-Cluster Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * h2o Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 13:44:40 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** SETTING R = 1.85000000 SETTING THETA = 104.00000000 Variable memory set to 200000000 words, buffer space 230000 words Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 273.1674379 777.0700161 421.2525091 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 -0.127449274 2 H1 1.00 0.000000000 1.457819894 1.011524455 3 H2 1.00 0.000000000 -1.457819894 1.011524455 Bond lengths in Bohr (Angstrom) 1-2 1.850000000 1-3 1.850000000 (0.978977911) (0.978977911) Bond angles 2-1-3 104.00000000 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 24A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 8.99162654 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 Eigenvalues of metric 1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file ( 77.4%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45150. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 45150 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 59680. AND WROTE 21643. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 21643. AND WROTE 45150. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 45150. Node maximum: 45150. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.17 0.06 REAL TIME * 0.28 SEC DISK USED * 6.80 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -75.98580216 77.592153 0.000000 0.000000 1.176792 0 2 0.000D+00 0.248D-01 -76.01571739 74.270418 0.000000 0.000000 0.760386 1 3 0.458D-01 0.133D-01 -76.02463512 75.627392 0.000000 0.000000 0.839309 2 4 0.154D-01 0.149D-02 -76.02486895 75.527730 0.000000 0.000000 0.825234 3 5 0.285D-02 0.417D-03 -76.02488924 75.540327 0.000000 0.000000 0.820979 4 6 0.934D-03 0.653D-04 -76.02488988 75.540225 0.000000 0.000000 0.820247 5 7 0.151D-03 0.923D-05 -76.02488990 75.540168 0.000000 0.000000 0.820120 6 8 0.258D-04 0.751D-06 -76.02488990 75.540155 0.000000 0.000000 0.820116 5 9 0.167D-05 0.103D-06 -76.02488990 75.540160 0.000000 0.000000 0.820116 0 Final occupancy: 5 !RHF STATE 1.1 ENERGY -76.024889896268 Nuclear energy 8.99162654 One-electron energy -122.78659651 Two-electron energy 37.77008007 Virial quotient -1.00152914 !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.82011605 Dipole moment /Debye 0.00000000 0.00000000 2.08439055 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.13 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 0.21 0.03 0.06 REAL TIME * 0.31 SEC DISK USED * 6.93 MB ********************************************************************************************************************************** Reading current basis input from record 610.1 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 Number of core orbitals: 1 ( 1 ) Number of closed-shell orbitals: 4 ( 4 ) Number of external orbitals: 19 ( 19 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 76 Number of doubly external CSFs: 2926 Total number of CSFs: 3003 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW Reference energy: -76.02488990 MP2 singlet pair energy: -0.12676409 MP2 triplet pair energy: -0.07646511 MP2 correlation energy: -0.20322920 MP2 total energy: -76.22811910 SCS-MP2 correlation energy: -0.19969520 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.22458510 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.05402060 -0.20800564 -76.23289554 -0.00477644 -0.00354652 0.30D-03 0.72D-03 0 0 0.02 2 1.05664385 -0.21117249 -76.23606239 -0.00316685 -0.00036488 0.17D-04 0.99D-04 0 0 0.03 3 1.05767461 -0.21214566 -76.23703555 -0.00097317 -0.00006537 0.49D-05 0.18D-04 1 1 0.04 4 1.05846993 -0.21279849 -76.23768839 -0.00065283 -0.00000122 0.25D-06 0.29D-06 2 2 0.05 5 1.05851777 -0.21280163 -76.23769152 -0.00000313 -0.00000009 0.56D-07 0.11D-07 3 3 0.06 6 1.05852888 -0.21280511 -76.23769501 -0.00000349 -0.00000001 0.72D-08 0.24D-08 4 4 0.07 7 1.05853229 -0.21280557 -76.23769546 -0.00000045 0.00000000 0.65D-09 0.15D-09 5 5 0.08 8 1.05853326 -0.21280547 -76.23769536 0.00000010 0.00000000 0.74D-11 0.82D-11 6 6 0.08 Norm of t1 vector: 0.00062416 S-energy: 0.00000000 T1 diagnostic: 0.00624581 D1 diagnostic: 0.01202292 Norm of t2 vector: 0.05790910 P-energy: -0.21280547 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 4 4 1 1 6 6 -0.05147503 RESULTS ======= CCSD singlet pair energy -0.144835357267 CCSD triplet pair energy -0.067970110563 Reference energy -76.024889896268 Correlation energy -0.212805467086 !CCSD STATE 1.1 ENERGY -76.237695363354 Program statistics: Available memory in ccsd: 199999852 Min. memory needed in ccsd: 17080 Max. memory used in ccsd: 18366 Max. memory used in cckext: 48652 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.33 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 1380 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER JKOP 2 3 0.28 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CCSD HF INT CPU TIMES * 0.32 0.11 0.03 0.06 REAL TIME * 0.44 SEC DISK USED * 7.85 MB ********************************************************************************************************************************** CCSD HF-SCF -76.23769536 -76.02488990 ********************************************************************************************************************************** Variable memory released cclib-1.1/data/Molpro/basicMolpro2006/h2o_mp3.com0000664000175000017500000000050412106006171021250 0ustar noelnoel00000000000000***,h2o !A title r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf MP3 !third-order Moeller-Plesset perturbation theory cclib-1.1/data/Molpro/basicMolpro2006/dvb_spks.com0000664000175000017500000000243712106006171021623 0ustar noelnoel00000000000000***, divinylbenzene sp dft gprint,basis,orbital basis=sto-3g geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 ks,b3lyp; orbprint,10 {matrop load,s print,s} cclib-1.1/data/Molpro/basicMolpro2006/h2o_ccd.com0000664000175000017500000000047112106006171021305 0ustar noelnoel00000000000000***,h2o !A title r=1.85,theta=104 !set geometry parameters geometry={nosym, O; !z-matrix geometry input H1,O,r; H2,O,r,H1,theta} hf !closed-shell scf CCSD,nosingl !Coupled-Cluster without singles cclib-1.1/data/wget.sh0000664000175000017500000000014412106006202014544 0ustar noelnoel00000000000000wget -x -N -nH -nv --cut-dirs=1 -R html -B http://cclib.sourceforge.net/data/ -i regressionfiles.txtcclib-1.1/data/ADF/0000775000175000017500000000000012106006317013644 5ustar noelnoel00000000000000cclib-1.1/data/ADF/basicADF2007.01/0000775000175000017500000000000012106006317015770 5ustar noelnoel00000000000000cclib-1.1/data/ADF/basicADF2007.01/dvb_sp_c.adfout0000664000175000017500000073250412106006175020770 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 02:57:49 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.27 System= 0.30 Elapsed= 0.88 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.36 0.00 0.32 0.00 0.65 1 INIT ................ 0.01 3.64 0.00 0.64 0.08 8.52 1 GEOMET ................ 0.05 17.09 0.29 94.86 0.41 46.46 1 INPUTA ................ 0.01 2.55 0.00 0.00 0.01 0.80 1 MAINSY ................ 0.02 5.82 0.00 1.61 0.03 3.87 1 SYMFIT ................ 0.00 0.73 0.00 0.00 0.00 0.14 1 CORORT ................ 0.00 0.36 0.00 0.00 0.00 0.28 1 SYMORB ................ 0.00 0.73 0.00 0.00 0.01 0.99 1 FITINT ................ 0.02 8.00 0.00 0.32 0.03 3.30 1 CLSMAT ................ 0.00 0.36 0.00 0.00 0.00 0.31 1 ORTHON ................ 0.00 0.73 0.00 0.00 0.00 0.45 1 ETALOW ................ 0.00 0.36 0.00 0.00 0.00 0.16 1 GENPT ................ 0.03 9.82 0.00 0.32 0.03 3.61 1 PTBAS ................ 0.01 2.91 0.00 0.64 0.01 1.24 3 FOCKY ................ 0.02 27.64 0.00 0.64 0.03 9.94 3 FOCKTR ................ 0.00 1.82 0.00 0.00 0.00 0.47 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.45 0.00 0.00 0.00 0.94 3 EMERGE ................ 0.00 3.64 0.00 0.32 0.01 1.96 1 COREPS ................ 0.01 3.64 0.00 0.00 0.02 1.94 1 POPAN ................ 0.01 2.91 0.00 0.00 0.01 1.08 1 DEBYE ................ 0.00 0.36 0.00 0.00 0.00 0.37 1 QMPOT ................ 0.01 3.27 0.00 0.32 0.01 1.04 1 EXIT PROCEDURE ......... 0.00 1.82 0.00 0.00 0.10 11.47 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <02:57:49> ADF 2007.01 RunTime: Oct30-2007 02:57:49 <02:57:49> Hydrogen (SZ) <02:57:49> RunType : CREATE <02:57:49> Net Charge: 0 (Nuclei minus Electrons) <02:57:49> Symmetry : ATOM <02:57:50> >>>> CORORT <02:57:50> >>>> FITINT <02:57:50> >>>> CLSMAT <02:57:50> >>>> ORTHON <02:57:50> >>>> GENPT <02:57:50> Acc.Num.Int.= 10.000 <02:57:50> Block Length= 34 <02:57:50> >>>> PTBAS <02:57:50> >>>> CYCLE <02:57:50> 1 <02:57:50> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:50> SCF converged <02:57:50> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:50> Solutions with partially occupied orbitals may not be <02:57:50> lowest in energy. You might consider lowering the <02:57:50> symmetry in the input and explicitly specifying integer <02:57:50> occupations. In that case always check that you obtain <02:57:50> an aufbau solution. <02:57:50> >>>> COREPS <02:57:50> >>>> POPAN <02:57:50> >>>> DEBYE <02:57:50> NORMAL TERMINATION <02:57:50> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 02:57:51 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.32 System= 0.31 Elapsed= 0.91 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.31 0.00 0.95 0.00 0.57 1 INIT ................ 0.01 2.46 0.00 1.27 0.06 7.07 1 GEOMET ................ 0.05 16.00 0.28 91.14 0.40 43.86 1 INPUTA ................ 0.01 1.85 0.00 0.32 0.01 0.78 1 MAINSY ................ 0.02 6.15 0.00 0.95 0.04 4.13 1 SYMFIT ................ 0.00 0.31 0.00 0.00 0.00 0.14 1 CORORT ................ 0.00 0.31 0.00 0.00 0.00 0.27 1 SYMORB ................ 0.00 1.23 0.00 0.00 0.05 5.36 1 FITINT ................ 0.02 7.38 0.00 0.63 0.03 3.61 1 CLSMAT ................ 0.00 0.31 0.00 0.00 0.00 0.29 1 ORTHON ................ 0.00 0.62 0.00 0.95 0.01 0.59 1 ETALOW ................ 0.00 0.92 0.00 0.00 0.00 0.30 1 GENPT ................ 0.03 8.31 0.00 0.63 0.03 3.67 1 PTBAS ................ 0.01 2.77 0.00 0.00 0.01 1.26 3 FOCKY ................ 0.03 29.54 0.00 0.63 0.04 12.18 3 FOCKTR ................ 0.00 1.54 0.00 0.00 0.00 0.61 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.85 0.00 0.32 0.00 1.04 3 EMERGE ................ 0.01 5.54 0.00 0.63 0.01 2.97 1 COREPS ................ 0.01 4.31 0.00 0.00 0.02 2.04 1 POPAN ................ 0.01 3.08 0.00 0.32 0.01 1.29 1 DEBYE ................ 0.00 0.92 0.00 0.00 0.00 0.42 1 QMPOT ................ 0.01 2.77 0.00 0.63 0.01 1.12 1 EXIT PROCEDURE ......... 0.00 1.54 0.00 0.63 0.06 6.42 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <02:57:49> ADF 2007.01 RunTime: Oct30-2007 02:57:49 <02:57:49> Hydrogen (SZ) <02:57:49> RunType : CREATE <02:57:49> Net Charge: 0 (Nuclei minus Electrons) <02:57:49> Symmetry : ATOM <02:57:50> >>>> CORORT <02:57:50> >>>> FITINT <02:57:50> >>>> CLSMAT <02:57:50> >>>> ORTHON <02:57:50> >>>> GENPT <02:57:50> Acc.Num.Int.= 10.000 <02:57:50> Block Length= 34 <02:57:50> >>>> PTBAS <02:57:50> >>>> CYCLE <02:57:50> 1 <02:57:50> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:50> SCF converged <02:57:50> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:50> Solutions with partially occupied orbitals may not be <02:57:50> lowest in energy. You might consider lowering the <02:57:50> symmetry in the input and explicitly specifying integer <02:57:50> occupations. In that case always check that you obtain <02:57:50> an aufbau solution. <02:57:50> >>>> COREPS <02:57:50> >>>> POPAN <02:57:50> >>>> DEBYE <02:57:50> NORMAL TERMINATION <02:57:50> END <02:57:51> ADF 2007.01 RunTime: Oct30-2007 02:57:51 <02:57:51> Carbon (SZ) <02:57:51> RunType : CREATE <02:57:51> Net Charge: 0 (Nuclei minus Electrons) <02:57:51> Symmetry : ATOM <02:57:51> >>>> CORORT <02:57:51> >>>> FITINT <02:57:51> >>>> CLSMAT <02:57:51> >>>> ORTHON <02:57:51> >>>> GENPT <02:57:51> Acc.Num.Int.= 10.000 <02:57:51> Block Length= 48 <02:57:51> >>>> PTBAS <02:57:51> >>>> CYCLE <02:57:51> 1 <02:57:51> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:51> SCF converged <02:57:51> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:51> Solutions with partially occupied orbitals may not be <02:57:51> lowest in energy. You might consider lowering the <02:57:51> symmetry in the input and explicitly specifying integer <02:57:51> occupations. In that case always check that you obtain <02:57:51> an aufbau solution. <02:57:51> >>>> COREPS <02:57:51> >>>> POPAN <02:57:51> >>>> DEBYE <02:57:51> NORMAL TERMINATION <02:57:51> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP, nosym symmetry NOSYM charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 02:57:52 1,4-divinyl-benzene, SZ, BLYP, nosym =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct30-2007 02:57:51 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct30-2007 02:57:49 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Irreducible Representations, including subspecies ------------------------------------------------- A Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 60 Cartesian basis functions that participate in this irrep (total number = 60) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 1.00 1 S 1 ( -265.587 eV) 2 2 2.000 -0.364 au C 1.00 2 S 1 ( -9.897 eV) 3 3 0.667 -0.024 au C 1.00 1 P:x 1 ( -0.665 eV) 4 4 0.667 -0.024 au C 1.00 1 P:y 1 ( -0.665 eV) 5 5 0.667 -0.024 au C 1.00 1 P:z 1 ( -0.665 eV) 6 6 2.000 -9.760 au C 1.00 1 S 2 ( -265.587 eV) 7 7 2.000 -0.364 au C 1.00 2 S 2 ( -9.897 eV) 8 8 0.667 -0.024 au C 1.00 1 P:x 2 ( -0.665 eV) 9 9 0.667 -0.024 au C 1.00 1 P:y 2 ( -0.665 eV) 10 10 0.667 -0.024 au C 1.00 1 P:z 2 ( -0.665 eV) 11 11 2.000 -9.760 au C 1.00 1 S 3 ( -265.587 eV) 12 12 2.000 -0.364 au C 1.00 2 S 3 ( -9.897 eV) 13 13 0.667 -0.024 au C 1.00 1 P:x 3 ( -0.665 eV) 14 14 0.667 -0.024 au C 1.00 1 P:y 3 ( -0.665 eV) 15 15 0.667 -0.024 au C 1.00 1 P:z 3 ( -0.665 eV) 16 16 2.000 -9.760 au C 1.00 1 S 4 ( -265.587 eV) 17 17 2.000 -0.364 au C 1.00 2 S 4 ( -9.897 eV) 18 18 0.667 -0.024 au C 1.00 1 P:x 4 ( -0.665 eV) 19 19 0.667 -0.024 au C 1.00 1 P:y 4 ( -0.665 eV) 20 20 0.667 -0.024 au C 1.00 1 P:z 4 ( -0.665 eV) 21 21 2.000 -9.760 au C 1.00 1 S 5 ( -265.587 eV) 22 22 2.000 -0.364 au C 1.00 2 S 5 ( -9.897 eV) 23 23 0.667 -0.024 au C 1.00 1 P:x 5 ( -0.665 eV) 24 24 0.667 -0.024 au C 1.00 1 P:y 5 ( -0.665 eV) 25 25 0.667 -0.024 au C 1.00 1 P:z 5 ( -0.665 eV) 26 26 2.000 -9.760 au C 1.00 1 S 6 ( -265.587 eV) 27 27 2.000 -0.364 au C 1.00 2 S 6 ( -9.897 eV) 28 28 0.667 -0.024 au C 1.00 1 P:x 6 ( -0.665 eV) 29 29 0.667 -0.024 au C 1.00 1 P:y 6 ( -0.665 eV) 30 30 0.667 -0.024 au C 1.00 1 P:z 6 ( -0.665 eV) 31 31 2.000 -9.760 au C 1.00 1 S 7 ( -265.587 eV) 32 32 2.000 -0.364 au C 1.00 2 S 7 ( -9.897 eV) 33 33 0.667 -0.024 au C 1.00 1 P:x 7 ( -0.665 eV) 34 34 0.667 -0.024 au C 1.00 1 P:y 7 ( -0.665 eV) 35 35 0.667 -0.024 au C 1.00 1 P:z 7 ( -0.665 eV) 36 36 2.000 -9.760 au C 1.00 1 S 8 ( -265.587 eV) 37 37 2.000 -0.364 au C 1.00 2 S 8 ( -9.897 eV) 38 38 0.667 -0.024 au C 1.00 1 P:x 8 ( -0.665 eV) 39 39 0.667 -0.024 au C 1.00 1 P:y 8 ( -0.665 eV) 40 40 0.667 -0.024 au C 1.00 1 P:z 8 ( -0.665 eV) 41 41 2.000 -9.760 au C 1.00 1 S 9 ( -265.587 eV) 42 42 2.000 -0.364 au C 1.00 2 S 9 ( -9.897 eV) 43 43 0.667 -0.024 au C 1.00 1 P:x 9 ( -0.665 eV) 44 44 0.667 -0.024 au C 1.00 1 P:y 9 ( -0.665 eV) 45 45 0.667 -0.024 au C 1.00 1 P:z 9 ( -0.665 eV) 46 46 2.000 -9.760 au C 1.00 1 S 10 ( -265.587 eV) 47 47 2.000 -0.364 au C 1.00 2 S 10 ( -9.897 eV) 48 48 0.667 -0.024 au C 1.00 1 P:x 10 ( -0.665 eV) 49 49 0.667 -0.024 au C 1.00 1 P:y 10 ( -0.665 eV) 50 50 0.667 -0.024 au C 1.00 1 P:z 10 ( -0.665 eV) 51 51 1.000 -0.122 au H 1.00 1 S 11 ( -3.310 eV) 52 52 1.000 -0.122 au H 1.00 1 S 12 ( -3.310 eV) 53 53 1.000 -0.122 au H 1.00 1 S 13 ( -3.310 eV) 54 54 1.000 -0.122 au H 1.00 1 S 14 ( -3.310 eV) 55 55 1.000 -0.122 au H 1.00 1 S 15 ( -3.310 eV) 56 56 1.000 -0.122 au H 1.00 1 S 16 ( -3.310 eV) 57 57 1.000 -0.122 au H 1.00 1 S 17 ( -3.310 eV) 58 58 1.000 -0.122 au H 1.00 1 S 18 ( -3.310 eV) 59 59 1.000 -0.122 au H 1.00 1 S 19 ( -3.310 eV) 60 60 1.000 -0.122 au H 1.00 1 S 20 ( -3.310 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13148 Points in the Outer Region 3020 ---------------------------------------------------- Total 18178 Sum of Weights 71933.260558 Total nr. of points: 72712 Nr. of blocks: 572 Block length: 128 Nr. of dummy points: 504 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2985) ( 2.00 -0.2975) ( 2.00 -0.2710) ( 2.00 -0.2623) ( 2.00 -0.2423) ( 2.00 -0.2368) ( 2.00 -0.2201) ( 2.00 -0.1780) ( 2.00 -0.1604) ( 2.00 -0.1245) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.0638) ( 0.00 0.1342) ( 0.00 0.2144) ( 0.00 0.2791) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3228) ( 0.00 0.3460) CYCLE 2 d-Pmat mean: 0.56E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2986) ( 2.00 -0.2978) ( 2.00 -0.2732) ( 2.00 -0.2637) ( 2.00 -0.2450) ( 2.00 -0.2397) ( 2.00 -0.2213) ( 2.00 -0.1761) ( 2.00 -0.1615) ( 2.00 -0.1247) ( 0.00 0.0047) CYCLE 3 d-Pmat mean: 0.54E-02 imax= 40: -0.25E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2974) ( 2.00 -0.2974) ( 2.00 -0.2702) ( 2.00 -0.2642) ( 2.00 -0.2462) ( 2.00 -0.2414) ( 2.00 -0.2171) ( 2.00 -0.1705) ( 2.00 -0.1589) ( 2.00 -0.1229) ( 0.00 0.0048) CYCLE 4 d-Pmat mean: 0.69E-02 imax= 45: -0.39E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2699) ( 2.00 -0.2643) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 2.00 -0.2174) ( 2.00 -0.1715) ( 2.00 -0.1598) ( 2.00 -0.1212) ( 0.00 0.0064) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 5: 0.11E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2648) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2182) ( 2.00 -0.1713) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.38E-03 imax= 50: 0.10E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.32E-04 imax= 45: 0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.10E-04 imax= 10: -0.55E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.33E-05 imax= 10: 0.12E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.29E-06 imax= 60: -0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 26 2.000 -0.29788902712909E+00 -8.106 2.54E-06 27 2.000 -0.29724321939778E+00 -8.088 1.21E-06 28 2.000 -0.27078784209911E+00 -7.369 2.98E-06 29 2.000 -0.26465750347972E+00 -7.202 1.66E-06 30 2.000 -0.24697726526395E+00 -6.721 2.48E-06 31 2.000 -0.24199253318656E+00 -6.585 2.20E-06 32 2.000 -0.21808708313063E+00 -5.934 2.81E-06 33 2.000 -0.17103885852625E+00 -4.654 2.33E-06 34 2.000 -0.15943100908387E+00 -4.338 2.89E-06 35 2.000 -0.12219310739218E+00 -3.325 2.46E-06 36 0.000 0.54764751624486E-02 0.149 37 0.000 0.52135931023686E-01 1.419 38 0.000 0.66721652862864E-01 1.816 39 0.000 0.13118727628941E+00 3.570 40 0.000 0.20840489058929E+00 5.671 41 0.000 0.27678372388449E+00 7.532 42 0.000 0.28696122787147E+00 7.809 43 0.000 0.31680468472920E+00 8.621 44 0.000 0.32347269496240E+00 8.802 45 0.000 0.34325835054148E+00 9.341 HOMO : 35 A -0.12219310739218E+00 LUMO : 36 A 0.54764751624486E-02 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491582323 Orthogonalized Fragments: 0.00058986939941 SCF: 0.00019290990611 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8562 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0776 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8562 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0767 0.9233 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0767 0.9233 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0776 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9233 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9233 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0776 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0767 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0767 0.0800 -0.0776 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8563 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8563 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0249 7 C -0.0527 8 C -0.0249 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00009757 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 2 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 3 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 4 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 5 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 6 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 7 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 9 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 10 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 12 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 13 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 14 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 15 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 16 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 18 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 19 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 20 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027915 -0.030400 0.006875 0.000000 -0.275962 -0.069187 0.000000 -0.322164 0.000000 0.598126 2 C 0.525211 -0.493476 -0.264783 0.000000 -0.032295 0.677571 0.000000 -0.358026 0.000000 0.390321 3 C 0.525199 0.049780 -0.555273 0.000000 -0.580226 0.008829 0.000000 0.188299 0.000000 0.391927 4 C -0.027915 0.030400 -0.006875 0.000000 -0.275962 -0.069187 0.000000 -0.322164 0.000000 0.598126 5 C 0.525211 0.493476 0.264783 0.000000 -0.032295 0.677571 0.000000 -0.358026 0.000000 0.390321 6 H -0.516830 -0.583600 -0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 7 H -0.517409 0.012982 -0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 8 H -0.516830 0.583600 0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 9 C 0.522242 -0.213865 -0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252944 0.000000 0.329862 10 C 1.065872 0.613878 0.269442 0.000000 -0.362897 -0.599964 0.000000 0.253436 0.000000 0.109461 11 H -0.529348 0.112663 0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 12 H -0.520605 -0.071291 -0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 13 H -0.526417 0.567520 -0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 14 C 0.522242 0.213865 0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252944 0.000000 0.329862 15 H -0.520605 0.071291 0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 16 C 1.065872 -0.613878 -0.269442 0.000000 -0.362897 -0.599964 0.000000 0.253436 0.000000 0.109461 17 H -0.529348 -0.112663 -0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 18 H -0.526417 -0.567520 0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 19 C 0.525199 -0.049779 0.555273 0.000000 -0.580226 0.008828 0.000000 0.188299 0.000000 0.391927 20 H -0.517409 -0.012982 0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027915 -0.185628 0.028269 2 C 0.525211 0.101454 -0.025507 3 C 0.525199 0.106715 -0.045883 4 C -0.027915 -0.185628 0.028269 5 C 0.525211 0.101454 -0.025507 6 H -0.516830 -0.053600 0.025344 7 H -0.517409 -0.040239 0.041960 8 H -0.516830 -0.053600 0.025344 9 C 0.522242 0.034391 -0.028678 10 C 1.065872 0.348082 -0.156073 11 H -0.529348 -0.136539 0.062624 12 H -0.520605 -0.052467 0.035934 13 H -0.526417 -0.122169 0.062010 14 C 0.522242 0.034391 -0.028678 15 H -0.520605 -0.052467 0.035934 16 C 1.065872 0.348082 -0.156073 17 H -0.529348 -0.136539 0.062624 18 H -0.526417 -0.122169 0.062010 19 C 0.525199 0.106715 -0.045883 20 H -0.517409 -0.040239 0.041960 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7497 1.8804 0.0000 -18.4424 0.0000 41.1921 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6251 -1.1861 0.0000 -2.0765 0.0000 2.7017 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3492 0.3798 0.0000 2.0411 0.0000 -2.3903 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3492 0.0161 0.0000 2.0411 0.0000 -2.3903 ============= Dipole Moment *** (Debye) *** ============= Vector : -0.00000001 -0.00000006 -0.00000001 Magnitude: 0.00000006 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21543365 0.00141306 -0.00000004 3.36501008 -0.00000003 -6.58044373 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 0.7076 -0.7079 0.0183 0.0189 0.0196 0.0054 0.0057 0.0196 0.0000 0.0002 2 -0.0076 0.0074 0.0036 0.0036 0.0061 0.0016 0.0018 0.0058 0.0000 0.0000 3 0.0007 -0.0005 0.0029 0.0029 -0.0017 0.0013 -0.0026 -0.0025 0.0000 -0.0001 4 -0.0003 0.0001 -0.0015 -0.0016 0.0023 0.0038 -0.0032 0.0002 0.0000 -0.0001 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0161 0.0159 -0.0065 -0.0059 0.6229 0.6155 -0.3355 0.3513 0.0000 0.0007 7 0.0048 -0.0045 0.0002 0.0001 -0.0088 -0.0086 -0.0006 0.0005 0.0000 0.0001 8 -0.0001 -0.0003 -0.0002 -0.0001 0.0022 0.0020 0.0025 -0.0024 0.0000 0.0001 9 -0.0036 0.0034 -0.0001 -0.0001 -0.0006 -0.0007 -0.0016 0.0014 0.0000 -0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0159 0.0157 0.0069 -0.0065 -0.3365 -0.3535 -0.6229 0.6138 0.0001 0.0001 12 -0.0049 -0.0045 -0.0002 0.0001 0.0077 0.0077 0.0043 -0.0039 0.0000 0.0000 13 0.0030 0.0030 0.0000 0.0000 0.0029 0.0027 -0.0013 0.0013 0.0000 0.0000 14 0.0020 0.0016 0.0002 -0.0002 -0.0019 -0.0017 0.0002 -0.0005 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.7079 -0.7075 -0.0187 0.0185 -0.0196 0.0054 -0.0057 0.0196 0.0002 0.0000 17 0.0076 0.0074 -0.0036 0.0036 -0.0061 0.0016 -0.0018 0.0058 0.0000 0.0000 18 0.0007 0.0005 0.0029 -0.0028 -0.0017 -0.0014 -0.0026 0.0025 0.0001 0.0000 19 -0.0003 -0.0001 -0.0016 0.0015 0.0023 -0.0038 -0.0032 -0.0002 0.0001 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0161 0.0159 0.0066 -0.0058 -0.6242 0.6142 0.3356 0.3513 0.0007 0.0001 22 -0.0049 -0.0045 -0.0002 0.0001 0.0088 -0.0086 0.0006 0.0005 0.0001 0.0000 23 -0.0001 0.0003 -0.0002 0.0001 0.0022 -0.0020 0.0025 0.0024 -0.0001 0.0000 24 -0.0036 -0.0034 -0.0001 0.0001 -0.0006 0.0007 -0.0016 -0.0014 0.0001 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0201 0.0202 -0.7153 0.7005 -0.0084 0.0016 -0.0027 0.0081 0.0082 0.0011 27 -0.0041 -0.0041 0.0074 -0.0072 0.0000 0.0000 0.0000 -0.0001 0.0072 0.0010 28 -0.0027 -0.0027 -0.0010 0.0009 -0.0001 0.0001 0.0000 0.0001 -0.0048 -0.0007 29 0.0017 0.0017 -0.0002 0.0002 0.0000 0.0001 0.0001 -0.0001 -0.0021 -0.0003 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0001 -0.0001 0.0081 -0.0079 0.0005 -0.0004 -0.0002 -0.0005 0.9924 0.1363 32 0.0002 0.0002 -0.0053 0.0052 -0.0001 0.0001 0.0000 0.0001 -0.0104 -0.0014 33 0.0002 0.0002 -0.0035 0.0034 -0.0001 0.0001 0.0000 0.0001 -0.0012 -0.0002 34 -0.0002 -0.0002 -0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0001 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0201 0.0203 0.7005 0.7153 0.0084 0.0016 0.0027 0.0081 -0.0011 0.0082 37 0.0041 -0.0041 -0.0072 -0.0074 0.0000 0.0000 0.0000 -0.0001 -0.0010 0.0072 38 -0.0027 0.0027 -0.0009 -0.0010 -0.0001 -0.0001 0.0000 -0.0001 -0.0007 0.0048 39 0.0017 -0.0017 -0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0001 -0.0003 0.0021 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0001 -0.0001 -0.0079 -0.0081 -0.0005 -0.0004 0.0002 -0.0005 -0.1363 0.9924 42 -0.0002 0.0002 0.0052 0.0053 0.0001 0.0001 0.0000 0.0001 0.0014 -0.0104 43 0.0002 -0.0002 -0.0034 -0.0035 -0.0001 -0.0001 0.0000 -0.0001 -0.0002 0.0012 44 -0.0002 0.0002 -0.0014 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0006 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0159 0.0157 -0.0067 -0.0066 0.3372 -0.3528 0.6229 0.6138 0.0001 0.0001 47 0.0049 -0.0045 0.0002 0.0001 -0.0077 0.0077 -0.0043 -0.0039 0.0000 0.0000 48 0.0030 -0.0030 0.0000 0.0000 0.0029 -0.0027 -0.0013 -0.0013 0.0000 0.0000 49 0.0020 -0.0016 0.0002 0.0002 -0.0020 0.0017 0.0002 0.0005 0.0000 0.0000 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0001 -0.0001 -0.0001 -0.0001 -0.0043 -0.0043 0.0023 -0.0025 0.0000 0.0001 52 -0.0001 -0.0001 0.0000 0.0000 0.0023 0.0024 0.0042 -0.0043 0.0000 0.0000 53 -0.0001 -0.0001 0.0001 -0.0001 0.0043 -0.0043 -0.0023 -0.0025 0.0001 0.0000 54 0.0001 0.0001 -0.0001 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0068 -0.0009 55 -0.0001 -0.0001 0.0050 -0.0049 0.0001 0.0000 0.0001 -0.0001 0.0000 0.0000 56 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0009 57 0.0001 -0.0001 -0.0049 -0.0050 -0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 58 -0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0009 -0.0068 59 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0069 60 0.0001 -0.0001 0.0000 0.0000 -0.0023 0.0024 -0.0042 -0.0043 0.0000 0.0000 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -0.0307 0.0266 -0.0005 -0.0027 0.0223 0.0135 0.0091 0.0027 0.0102 0.0027 2 -0.2675 0.2695 -0.0147 -0.0307 0.2689 0.2059 0.1514 0.0380 0.1674 0.1045 3 0.0356 0.0297 -0.0873 0.0606 -0.0472 0.0331 0.1184 -0.1110 -0.1370 0.1147 4 -0.0179 -0.0153 0.0416 0.1086 0.0337 -0.1313 0.1556 0.0929 0.0271 -0.0912 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0285 0.0113 0.0113 0.0293 0.0162 -0.0166 0.0107 0.0051 -0.0063 -0.0041 7 -0.2399 0.1094 0.1102 0.3200 0.1957 -0.2233 0.1773 0.0941 -0.1623 -0.0547 8 0.0434 0.0293 -0.0444 -0.0486 0.0281 0.0014 0.1329 0.0616 -0.0984 0.1617 9 0.0317 -0.0565 0.0138 0.0545 -0.0651 -0.0721 -0.1310 -0.0569 -0.1807 0.0386 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0286 -0.0104 0.0124 0.0319 -0.0094 -0.0003 -0.0200 -0.0078 0.0000 -0.0014 12 -0.2402 -0.1001 0.1211 0.3494 -0.1133 0.0000 -0.3215 -0.1545 -0.0219 0.0467 13 0.0034 0.0640 0.0299 0.0552 0.0968 -0.1563 0.0142 0.0097 -0.1449 -0.0862 14 0.0532 0.0060 -0.0264 -0.0123 0.0046 0.0220 -0.0934 0.0004 -0.1426 0.1817 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0307 -0.0266 -0.0005 0.0027 -0.0223 0.0135 0.0091 -0.0027 0.0102 0.0027 17 -0.2675 -0.2695 -0.0147 0.0307 -0.2689 0.2059 0.1514 -0.0380 0.1674 0.1045 18 -0.0356 0.0297 0.0873 0.0606 -0.0472 -0.0331 -0.1184 -0.1110 0.1370 -0.1147 19 0.0179 -0.0153 -0.0416 0.1086 0.0337 0.1313 -0.1556 0.0929 -0.0271 0.0912 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0285 -0.0113 0.0113 -0.0293 -0.0162 -0.0166 0.0107 -0.0051 -0.0063 -0.0041 22 -0.2399 -0.1094 0.1102 -0.3200 -0.1957 -0.2233 0.1773 -0.0941 -0.1623 -0.0547 23 -0.0434 0.0293 0.0444 -0.0486 0.0281 -0.0014 -0.1329 0.0616 0.0984 -0.1617 24 -0.0317 -0.0565 -0.0138 0.0545 -0.0651 0.0721 0.1310 -0.0569 0.1807 -0.0386 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0141 -0.0305 -0.0307 0.0000 0.0128 0.0091 0.0007 0.0152 -0.0097 -0.0044 27 -0.1260 -0.2905 -0.3078 0.0020 0.1330 0.1595 0.0225 0.2980 -0.1796 -0.1189 28 -0.0233 0.0009 0.0667 0.0236 -0.1332 0.1488 0.0524 0.0759 -0.0131 0.1365 29 0.0208 0.0330 0.0217 0.0152 0.0057 0.0339 -0.0693 0.0953 -0.0668 -0.1692 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0072 -0.0219 -0.0306 -0.0038 0.0267 -0.0172 -0.0056 -0.0121 0.0062 -0.0004 32 -0.0611 -0.2026 -0.3029 -0.0352 0.2970 -0.2429 -0.1053 -0.2416 0.1566 0.0538 33 -0.0226 -0.0569 -0.0625 -0.0048 0.0232 0.0520 0.0415 0.1276 -0.1049 -0.0548 34 -0.0052 -0.0184 -0.0279 0.0038 0.0254 0.0219 -0.0281 0.0846 -0.0519 -0.2023 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0141 0.0305 -0.0307 0.0000 -0.0128 0.0091 0.0007 -0.0152 -0.0097 -0.0044 37 -0.1260 0.2905 -0.3078 -0.0020 -0.1330 0.1595 0.0225 -0.2980 -0.1796 -0.1189 38 0.0233 0.0009 -0.0667 0.0236 -0.1332 -0.1488 -0.0524 0.0759 0.0131 -0.1365 39 -0.0208 0.0330 -0.0217 0.0152 0.0057 -0.0339 0.0693 0.0953 0.0668 0.1692 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0072 0.0219 -0.0306 0.0038 -0.0267 -0.0172 -0.0056 0.0121 0.0062 -0.0004 42 -0.0611 0.2026 -0.3029 0.0352 -0.2970 -0.2429 -0.1053 0.2416 0.1566 0.0538 43 0.0226 -0.0569 0.0625 -0.0048 0.0232 -0.0520 -0.0415 0.1276 0.1049 0.0548 44 0.0052 -0.0184 0.0279 0.0038 0.0254 -0.0219 0.0281 0.0846 0.0519 0.2023 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0286 0.0104 0.0124 -0.0319 0.0094 -0.0003 -0.0200 0.0078 0.0000 -0.0014 47 -0.2402 0.1001 0.1211 -0.3494 0.1133 0.0000 -0.3215 0.1545 -0.0219 0.0467 48 -0.0034 0.0640 -0.0299 0.0552 0.0968 0.1563 -0.0142 0.0097 0.1449 0.0862 49 -0.0532 0.0060 0.0264 -0.0123 0.0046 -0.0220 0.0934 0.0004 0.1426 -0.1817 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0446 -0.0298 -0.0186 -0.0906 -0.0531 0.1050 -0.0891 -0.0570 0.1680 -0.0937 52 0.0445 0.0265 -0.0247 -0.0981 0.0334 -0.0143 0.1729 0.0532 0.0955 -0.1378 53 0.0446 0.0298 -0.0186 0.0906 0.0531 0.1050 -0.0891 0.0570 0.1680 -0.0937 54 0.0135 0.0476 0.0744 0.0141 -0.0799 0.1069 0.0215 0.1594 -0.0968 -0.1752 55 0.0253 0.0668 0.0769 -0.0095 -0.0373 -0.0806 0.0324 -0.1702 0.1174 0.1512 56 0.0105 0.0433 0.0753 0.0087 -0.0918 0.1020 0.0645 0.1254 -0.0956 0.0267 57 0.0253 -0.0668 0.0769 0.0095 0.0373 -0.0806 0.0324 0.1702 0.1174 0.1512 58 0.0135 -0.0476 0.0744 -0.0141 0.0799 0.1069 0.0215 -0.1594 -0.0968 -0.1752 59 0.0105 -0.0433 0.0753 -0.0087 0.0918 0.1020 0.0645 -0.1254 -0.0956 0.0267 60 0.0445 -0.0265 -0.0247 0.0981 -0.0334 -0.0143 0.1729 -0.0532 0.0955 -0.1378 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 0.0021 0.0048 0.0007 0.0016 0.0000 0.0000 0.0001 0.0000 -0.0018 0.0031 2 0.0950 0.2293 0.0643 0.0731 0.0112 0.0100 -0.0882 0.0000 0.0422 -0.0241 3 0.1614 -0.0716 -0.0574 0.0036 -0.0968 0.2251 -0.0327 0.0000 0.1960 -0.2886 4 0.0669 -0.0773 0.2559 -0.0230 -0.0536 0.1017 -0.0818 0.0000 -0.1683 0.0037 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 6 -0.0043 -0.0022 0.0010 -0.0010 -0.0022 -0.0015 0.0008 0.0000 -0.0006 -0.0018 7 -0.1458 -0.1348 0.0447 0.0648 -0.0662 -0.0173 0.0250 0.0000 -0.0468 -0.0238 8 0.0475 -0.2094 -0.0165 0.1424 0.2736 0.1601 -0.1084 0.0000 0.0368 0.2423 9 -0.1257 -0.0548 -0.2489 -0.0075 0.1040 -0.1323 0.1006 0.0000 0.1428 -0.0404 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2968 0.0000 0.0000 11 0.0021 0.0030 -0.0007 -0.0018 -0.0028 -0.0004 0.0023 0.0000 0.0010 -0.0002 12 0.0835 0.1523 -0.0093 -0.0826 -0.0918 0.0624 -0.0255 0.0000 0.0211 0.0046 13 -0.1541 0.1333 -0.1202 -0.0785 -0.0382 -0.2465 0.0785 0.0000 0.0226 -0.2998 14 0.0921 0.1812 0.0334 0.0360 0.3370 -0.0293 -0.1607 0.0000 -0.0776 -0.0049 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2974 0.0000 0.0000 16 -0.0021 -0.0048 -0.0007 0.0016 0.0000 0.0000 0.0001 0.0000 0.0018 0.0031 17 -0.0950 -0.2293 -0.0643 0.0731 -0.0112 -0.0100 -0.0882 0.0000 -0.0422 -0.0241 18 0.1614 -0.0716 -0.0574 -0.0036 -0.0968 0.2251 0.0327 0.0000 0.1960 0.2886 19 0.0669 -0.0773 0.2559 0.0230 -0.0536 0.1017 0.0818 0.0000 -0.1683 -0.0037 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 21 0.0043 0.0022 -0.0010 -0.0010 0.0022 0.0015 0.0008 0.0000 0.0006 -0.0018 22 0.1458 0.1348 -0.0447 0.0648 0.0662 0.0173 0.0250 0.0000 0.0468 -0.0238 23 0.0475 -0.2094 -0.0165 -0.1424 0.2736 0.1601 0.1084 0.0000 0.0368 -0.2423 24 -0.1257 -0.0548 -0.2489 0.0075 0.1040 -0.1323 -0.1006 0.0000 0.1428 0.0404 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2968 0.0000 0.0000 26 -0.0019 0.0043 -0.0018 -0.0051 -0.0006 0.0043 -0.0029 0.0000 -0.0007 0.0032 27 -0.0460 0.0486 0.0118 -0.0834 -0.0040 -0.0093 0.0649 0.0000 -0.0087 -0.0855 28 -0.0317 -0.1220 0.1944 0.1574 0.0525 -0.2385 0.1514 0.0000 -0.0872 -0.2252 29 0.2431 -0.0172 -0.0115 0.2080 -0.0384 -0.1219 0.1719 0.0000 0.2603 0.1401 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1782 0.0000 0.0000 31 -0.0007 0.0017 -0.0032 -0.0041 -0.0007 0.0043 -0.0032 0.0000 0.0002 0.0024 32 0.0222 -0.0482 0.0071 -0.0039 0.0179 0.0592 -0.0273 0.0000 -0.0142 0.0205 33 -0.1559 0.1659 -0.0574 -0.3218 -0.0144 0.2679 -0.0549 0.0000 0.0600 0.1458 34 0.1599 0.0014 -0.2517 0.1049 -0.0741 0.0298 -0.2951 0.0000 -0.2288 -0.0320 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0899 0.0000 0.0000 36 0.0019 -0.0043 0.0018 -0.0051 0.0006 -0.0043 -0.0029 0.0000 0.0007 0.0032 37 0.0460 -0.0486 -0.0118 -0.0834 0.0040 0.0093 0.0649 0.0000 0.0087 -0.0855 38 -0.0317 -0.1220 0.1944 -0.1574 0.0525 -0.2385 -0.1514 0.0000 -0.0872 0.2252 39 0.2431 -0.0172 -0.0115 -0.2080 -0.0384 -0.1219 -0.1719 0.0000 0.2603 -0.1401 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1782 0.0000 0.0000 41 0.0007 -0.0017 0.0032 -0.0041 0.0007 -0.0043 -0.0032 0.0000 -0.0002 0.0024 42 -0.0222 0.0482 -0.0071 -0.0039 -0.0179 -0.0592 -0.0273 0.0000 0.0142 0.0205 43 -0.1559 0.1659 -0.0574 0.3218 -0.0144 0.2679 0.0549 0.0000 0.0600 -0.1458 44 0.1599 0.0014 -0.2517 -0.1049 -0.0741 0.0298 0.2951 0.0000 -0.2288 0.0320 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0899 0.0000 0.0000 46 -0.0021 -0.0030 0.0007 -0.0018 0.0028 0.0004 0.0023 0.0000 -0.0010 -0.0002 47 -0.0835 -0.1523 0.0093 -0.0826 0.0918 -0.0624 -0.0255 0.0000 -0.0211 0.0046 48 -0.1541 0.1333 -0.1202 0.0785 -0.0382 -0.2465 -0.0785 0.0000 0.0226 0.2998 49 0.0921 0.1812 0.0334 -0.0360 0.3370 -0.0293 0.1607 0.0000 -0.0776 0.0049 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2974 0.0000 0.0000 51 0.0766 0.2324 0.1212 -0.1148 -0.2185 -0.0471 -0.0106 0.0000 -0.0540 -0.2180 52 -0.1168 -0.2175 -0.0261 0.0046 -0.2546 -0.0006 0.1524 0.0000 0.0499 -0.0138 53 -0.0766 -0.2324 -0.1212 -0.1147 0.2185 0.0471 -0.0106 0.0000 0.0540 -0.2180 54 0.0799 0.0241 -0.2200 0.0288 -0.0527 0.0479 -0.2702 0.0000 -0.2283 -0.0648 55 -0.1606 -0.0164 -0.0170 -0.1415 0.0161 0.1408 -0.2020 0.0000 -0.2599 -0.0879 56 -0.1692 0.1256 0.0816 -0.2638 0.0195 0.1586 0.1419 0.0000 0.2088 0.1453 57 0.1606 0.0164 0.0170 -0.1415 -0.0161 -0.1408 -0.2020 0.0000 0.2599 -0.0879 58 -0.0799 -0.0241 0.2200 0.0288 0.0527 -0.0479 -0.2702 0.0000 0.2283 -0.0648 59 0.1692 -0.1256 -0.0816 -0.2638 -0.0195 -0.1586 0.1419 0.0000 -0.2088 0.1453 60 0.1168 0.2175 0.0261 0.0046 0.2546 0.0006 0.1524 0.0000 -0.0499 -0.0138 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.3114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.3619 -0.0076 0.0083 -0.3747 0.4303 -0.0337 0.0175 0.5018 -0.5409 6 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.1380 -0.1832 -0.4570 -0.2286 -0.2736 -0.5502 -0.2378 -0.2012 0.4610 11 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 -0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 -0.1342 -0.1869 -0.4655 0.2090 -0.2257 0.5811 0.2477 -0.1659 -0.4576 16 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.3114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 -0.3619 -0.0076 -0.0083 0.3747 0.4303 -0.0337 -0.0175 0.5018 0.5409 21 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 -0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 -0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 -0.1380 -0.1832 0.4570 0.2286 -0.2736 -0.5502 0.2378 -0.2012 -0.4610 26 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 -0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 -0.3750 0.4148 -0.0018 -0.2251 0.2549 0.0051 -0.5182 -0.5252 -0.2915 31 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 -0.2569 0.4138 0.0115 -0.4144 -0.4624 0.0122 0.5157 0.3670 0.1553 36 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 -0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.3750 0.4148 0.0018 0.2251 0.2549 0.0051 0.5182 -0.5252 0.2915 41 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 -0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 -0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.2569 0.4138 -0.0115 0.4144 -0.4624 0.0122 -0.5157 0.3670 -0.1553 46 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.1342 -0.1869 0.4655 -0.2090 -0.2257 0.5811 -0.2477 -0.1659 0.4576 51 -0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.2595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 -0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 -0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 -0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.2595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0450 -0.0237 -0.0385 0.0191 0.0446 -0.0478 0.0136 -0.0773 -0.0305 0.0212 2 0.4196 0.2255 0.3777 -0.1720 -0.4012 0.4576 -0.1122 0.6988 0.2907 -0.1814 3 0.2310 0.0449 0.4659 0.1420 -0.2119 -0.0390 0.1856 -0.1030 -0.1826 0.1446 4 -0.1786 -0.3297 -0.0379 0.0958 -0.2325 0.1377 -0.1648 0.0108 -0.1183 0.2922 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0296 0.0109 0.0090 -0.0103 -0.0786 0.0673 0.0045 0.0332 0.0353 0.0665 7 0.2592 -0.1046 -0.0993 0.0797 0.6956 -0.6127 -0.0183 -0.2860 -0.3195 -0.5574 8 0.1740 -0.0698 0.3671 0.2651 -0.0089 -0.1839 0.0090 -0.1561 -0.1701 0.1248 9 0.1642 -0.2708 0.1532 0.0701 -0.0742 0.0553 -0.2339 0.3154 -0.1242 -0.1592 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0172 -0.0049 -0.0204 -0.0521 0.0419 -0.0478 0.0375 0.0640 -0.0333 -0.0690 12 0.1428 0.0578 0.1933 0.4589 -0.3703 0.4526 -0.3226 -0.5527 0.3029 0.5847 13 0.0620 -0.1080 0.2663 -0.1225 -0.2208 -0.0115 0.1953 0.2354 -0.1858 0.0870 14 0.3030 -0.3393 0.0549 0.0247 0.0432 0.1049 -0.3783 -0.0764 -0.1130 -0.1527 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0450 0.0237 0.0385 0.0191 0.0446 0.0478 -0.0136 -0.0773 0.0305 0.0212 17 0.4196 -0.2255 -0.3777 -0.1720 -0.4012 -0.4576 0.1122 0.6988 -0.2907 -0.1814 18 -0.2310 0.0449 0.4659 -0.1420 0.2119 -0.0390 0.1856 0.1030 -0.1826 -0.1446 19 0.1786 -0.3297 -0.0379 -0.0958 0.2325 0.1377 -0.1648 -0.0108 -0.1183 -0.2922 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0296 -0.0109 -0.0090 -0.0103 -0.0786 -0.0673 -0.0045 0.0332 -0.0353 0.0665 22 0.2592 0.1046 0.0993 0.0797 0.6956 0.6127 0.0183 -0.2860 0.3195 -0.5574 23 -0.1740 -0.0698 0.3671 -0.2651 0.0089 -0.1839 0.0090 0.1561 -0.1701 -0.1248 24 -0.1642 -0.2708 0.1532 -0.0701 0.0742 0.0553 -0.2339 -0.3154 -0.1242 0.1592 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0303 0.0008 -0.0612 0.0391 -0.0177 -0.0179 -0.0505 0.0556 -0.0437 -0.0256 27 -0.3048 -0.0026 0.5771 -0.3478 0.1527 0.1507 0.4200 -0.5103 0.3973 0.1859 28 -0.2470 0.1089 0.3090 -0.0432 0.2729 0.1669 0.1285 -0.0640 -0.1307 0.0925 29 0.3386 -0.3995 -0.1343 -0.3406 0.0379 0.0993 0.2105 -0.0975 0.1009 0.0333 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0237 0.0045 0.0247 -0.0056 -0.0651 -0.0574 -0.0272 -0.0484 0.0821 -0.0582 32 0.2324 -0.0386 -0.2451 0.0648 0.5500 0.4849 0.2164 0.4337 -0.7000 0.4778 33 -0.0777 0.0506 0.0563 0.1238 -0.0992 -0.1779 -0.2925 -0.0083 0.0402 -0.4190 34 0.1728 -0.3361 -0.1297 -0.3414 -0.1999 -0.1592 0.1235 -0.0624 0.1699 0.0032 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0303 -0.0008 0.0612 0.0391 -0.0177 0.0179 0.0505 0.0556 0.0437 -0.0256 37 -0.3048 0.0026 -0.5771 -0.3478 0.1527 -0.1507 -0.4200 -0.5103 -0.3973 0.1859 38 0.2470 0.1089 0.3090 0.0432 -0.2729 0.1669 0.1285 0.0640 -0.1307 -0.0925 39 -0.3386 -0.3995 -0.1343 0.3406 -0.0379 0.0993 0.2105 0.0975 0.1009 -0.0333 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0237 -0.0045 -0.0247 -0.0056 -0.0651 0.0574 0.0272 -0.0484 -0.0821 -0.0582 42 0.2324 0.0386 0.2451 0.0648 0.5500 -0.4849 -0.2164 0.4337 0.7000 0.4778 43 0.0777 0.0506 0.0563 -0.1238 0.0992 -0.1779 -0.2925 0.0083 0.0402 0.4190 44 -0.1728 -0.3361 -0.1297 0.3414 0.1999 -0.1592 0.1235 0.0624 0.1699 -0.0032 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0172 0.0049 0.0204 -0.0521 0.0419 0.0478 -0.0375 0.0640 0.0333 -0.0690 47 0.1428 -0.0578 -0.1933 0.4589 -0.3703 -0.4526 0.3226 -0.5527 -0.3029 0.5847 48 -0.0620 -0.1080 0.2663 0.1225 0.2208 -0.0115 0.1953 -0.2354 -0.1858 -0.0870 49 -0.3030 -0.3393 0.0549 -0.0247 -0.0432 0.1049 -0.3783 0.0764 -0.1130 0.1527 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.4173 -0.2654 0.3492 0.2715 0.2775 -0.4202 -0.0875 -0.1397 -0.4318 -0.3054 52 0.4003 -0.3056 0.1504 0.3170 -0.1651 0.3650 -0.5620 -0.3353 0.0431 0.1510 53 0.4173 0.2654 -0.3492 0.2715 0.2775 0.4202 0.0875 -0.1397 0.4318 -0.3054 54 -0.0988 0.3093 0.0185 0.3499 0.4697 0.3927 0.0148 0.2982 -0.5662 0.3286 55 0.1213 -0.4117 0.2188 -0.5673 0.1580 0.1617 0.4416 -0.3660 0.2964 0.0925 56 0.3459 -0.2901 -0.2894 -0.2630 0.2434 0.2986 0.3941 0.2066 -0.2900 0.5311 57 0.1213 0.4117 -0.2188 -0.5673 0.1580 -0.1617 -0.4416 -0.3660 -0.2964 0.0925 58 -0.0988 -0.3093 -0.0185 0.3499 0.4697 -0.3927 -0.0148 0.2982 0.5662 0.3286 59 0.3459 0.2901 0.2894 -0.2630 0.2434 -0.2986 -0.3941 0.2066 0.2900 0.5311 60 0.4003 0.3056 -0.1504 0.3170 -0.1651 -0.3650 0.5620 -0.3353 -0.0431 0.1510 MOs : 51 52 53 54 55 56 57 58 59 60 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0459 0.0034 0.0024 -0.0539 -0.0709 -0.0088 0.0145 0.0186 0.0047 0.0398 2 0.3532 -0.0112 -0.0098 0.3996 0.5433 0.0809 -0.1150 -0.1336 -0.0341 -0.2833 3 -0.5326 -0.2489 -0.0328 -0.0497 0.0948 0.2471 -0.4246 0.2756 0.2669 0.5627 4 0.3195 -0.5082 -0.1828 -0.2017 0.1656 -0.2204 0.0241 0.3805 0.6406 -0.3715 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0308 -0.0379 0.0036 -0.0741 0.0253 0.0278 0.0136 0.0226 0.0047 -0.0516 7 -0.2508 0.2795 -0.0364 0.5569 -0.2055 -0.2115 -0.0948 -0.1532 -0.0375 0.3691 8 0.1575 0.3887 -0.5126 -0.2845 -0.0173 0.2829 0.4196 -0.1884 -0.2461 -0.5302 9 0.2899 -0.3188 -0.3758 0.4718 0.3733 -0.2554 -0.0955 0.1062 0.5434 -0.3428 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0050 -0.0778 -0.0031 0.0363 0.0085 -0.0242 -0.0163 0.0433 -0.0049 0.0454 12 -0.0394 0.6009 0.0303 -0.2765 -0.0427 0.1775 0.1184 -0.3086 0.0385 -0.3281 13 0.2661 -0.1116 0.0168 -0.7435 -0.1431 0.3154 0.3782 0.1859 -0.5794 -0.0431 14 0.3722 0.0749 0.5639 0.0346 -0.2214 -0.3695 -0.0063 0.1441 -0.0470 0.6109 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0459 -0.0034 0.0024 0.0539 0.0709 -0.0088 0.0145 -0.0186 0.0047 -0.0398 17 0.3532 0.0112 -0.0098 -0.3996 -0.5433 0.0809 -0.1150 0.1336 -0.0341 0.2833 18 0.5326 -0.2489 0.0328 -0.0497 0.0948 -0.2471 0.4246 0.2756 -0.2669 0.5627 19 -0.3195 -0.5082 0.1828 -0.2017 0.1656 0.2204 -0.0241 0.3805 -0.6406 -0.3715 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0308 0.0379 0.0036 0.0741 -0.0253 0.0278 0.0136 -0.0226 0.0047 0.0516 22 -0.2508 -0.2795 -0.0364 -0.5569 0.2055 -0.2115 -0.0948 0.1532 -0.0375 -0.3691 23 -0.1575 0.3887 0.5126 -0.2845 -0.0173 -0.2829 -0.4196 -0.1884 0.2461 -0.5302 24 -0.2899 -0.3188 0.3758 0.4718 0.3733 0.2554 0.0955 0.1062 -0.5434 -0.3428 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0651 -0.0248 0.0412 -0.0497 0.0296 0.0351 0.0407 -0.0606 0.0291 -0.0099 27 0.5202 0.1757 -0.3133 0.3813 -0.2011 -0.2602 -0.2695 0.4162 -0.1922 0.0789 28 0.0504 -0.1328 0.2019 -0.0173 0.3451 0.0696 0.6456 -0.6241 0.4434 0.3464 29 0.1243 -0.1985 0.0750 0.0689 -0.4476 0.5595 -0.1653 -0.4365 0.3063 -0.1439 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0148 0.0037 -0.0349 0.0019 -0.0177 -0.0298 -0.0440 0.0704 -0.0450 -0.0130 32 -0.1311 -0.0193 0.2680 -0.0221 0.1299 0.2145 0.3050 -0.4865 0.3007 0.0796 33 -0.0218 -0.4485 0.2898 -0.1771 -0.0487 0.4732 0.3278 -0.6381 0.3864 0.0757 34 -0.3651 0.1477 -0.0136 -0.1955 0.5985 -0.3033 0.5123 -0.1787 0.1342 0.2176 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0651 0.0248 0.0412 0.0497 -0.0296 0.0351 0.0407 0.0606 0.0291 0.0099 37 0.5202 -0.1757 -0.3133 -0.3813 0.2011 -0.2602 -0.2695 -0.4162 -0.1922 -0.0789 38 -0.0504 -0.1328 -0.2019 -0.0173 0.3451 -0.0696 -0.6456 -0.6241 -0.4434 0.3464 39 -0.1243 -0.1985 -0.0750 0.0689 -0.4476 -0.5595 0.1653 -0.4365 -0.3063 -0.1439 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0148 -0.0037 -0.0349 -0.0019 0.0177 -0.0298 -0.0440 -0.0704 -0.0450 0.0130 42 -0.1311 0.0193 0.2680 0.0221 -0.1299 0.2145 0.3050 0.4865 0.3007 -0.0796 43 0.0218 -0.4485 -0.2898 -0.1771 -0.0487 -0.4732 -0.3278 -0.6381 -0.3864 0.0757 44 0.3651 0.1477 0.0136 -0.1955 0.5985 0.3033 -0.5123 -0.1787 -0.1342 0.2176 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0050 0.0778 -0.0031 -0.0363 -0.0085 -0.0242 -0.0163 -0.0433 -0.0049 -0.0454 47 -0.0394 -0.6009 0.0303 0.2765 0.0427 0.1775 0.1184 0.3086 0.0385 0.3281 48 -0.2661 -0.1116 -0.0168 -0.7435 -0.1431 -0.3154 -0.3782 0.1859 0.5794 -0.0431 49 -0.3722 0.0749 -0.5639 0.0346 -0.2214 0.3695 0.0063 0.1441 0.0470 0.6109 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0997 0.2427 -0.5264 0.2539 0.0189 -0.0202 0.2095 -0.1110 0.0449 -0.2890 52 0.2682 0.3151 0.4685 -0.0906 -0.1463 -0.2173 0.0480 -0.0128 -0.0096 0.2819 53 0.0997 -0.2427 -0.5264 -0.2539 -0.0189 -0.0202 0.2095 0.1110 0.0449 0.2890 54 0.2284 -0.0508 0.1362 0.1976 -0.3800 0.2582 -0.3002 0.0110 -0.0366 -0.1454 55 0.3144 -0.1255 -0.0725 0.2244 -0.3645 0.3168 -0.1691 -0.1946 0.1683 -0.0502 56 -0.2399 0.3656 -0.0786 0.0045 0.3532 -0.3364 0.1420 0.1112 -0.0534 0.0693 57 0.3144 0.1255 -0.0725 -0.2244 0.3645 0.3168 -0.1691 0.1946 0.1683 0.0502 58 0.2284 0.0508 0.1362 -0.1976 0.3800 0.2582 -0.3002 -0.0110 -0.0366 0.1454 59 -0.2399 -0.3656 -0.0786 -0.0045 -0.3532 -0.3364 0.1420 -0.1112 -0.0534 -0.0693 60 0.2682 -0.3151 0.4685 0.0906 0.1463 -0.2173 0.0480 0.0128 -0.0096 -0.2819 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222611234493243 931.2446 21475.02 89851.45 Delta V^Pauli Coulomb: -14.742715179450425 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859663985446953 -105.0268 -2421.98 -10133.55 Delta V^Pauli GGA-Exchange: 0.344898911773373 9.3852 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346864602000841 -9.4387 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618266379368395 424.9947 9800.61 41005.75 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618266379368395 424.9947 9800.61 41005.75 Electrostatic Interaction: -2.633549082632856 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984717296735539 353.3321 8148.03 34091.37 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -18.147669208125084 -493.8232 -11387.84 -47646.70 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669208125084 -493.8232 -11387.84 -47646.70 Alternative Decomposition Orb.Int. Kinetic: -46.665399429577739 -1269.8301 -29282.98 -122519.99 Coulomb: 25.782340813200054 701.5732 16178.66 67691.53 XC: 2.735389408252528 74.4337 1716.48 7181.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669208125158 -493.8232 -11387.84 -47646.70 Residu (E=Steric+OrbInt+Res): 0.000001818373242 0.0000 0.00 0.00 Total Bonding Energy: -5.162950093016303 -140.4910 -3239.80 -13555.32 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632856 -71.6625 -1652.58 -6914.38 Kinetic Energy: -12.442788195084496 -338.5855 -7807.97 -32668.54 Coulomb (Steric+OrbInt) Energy: 11.039627452122872 300.4035 6927.47 28984.54 XC Energy: -1.126240267421893 -30.6466 -706.73 -2956.94 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162950093016373 -140.4910 -3239.80 -13555.32 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007144865 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333519973058202 -1315.2220 -30329.74 -126899.64 Exchange GGA: -6.411194889869154 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490813884255 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691205676811606 -1542.6462 -35574.27 -148842.74 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00000000000000E+00 2 -2.69749500514394E-16 1.00000000000000E+00 3 -2.51968584885631E-16 1.97758476261356E-16 1.00000000000000E+00 4 5.63785129692462E-17 -6.93889390390723E-17 5.59448321002520E-17 1.00000000000000E+00 5 1.15516325750422E-16 4.60459519536184E-18 -1.60789501564380E-16 -1.12755346733635E-18 6 1.57778447955617E-03 -4.31007551991096E-02 3.00628230556903E-03 -6.68242020889509E-02 7 -4.31007551991097E-02 3.51536356387774E-01 -1.65051653877889E-02 3.66879885279618E-01 8 -3.00628230556899E-03 1.65051653877896E-02 1.97593453347421E-01 2.37558531708110E-02 9 6.68242020889505E-02 -3.66879885279617E-01 2.37558531708101E-02 -3.29387341615347E-01 10 2.68405575009247E-16 3.33176613617859E-18 -5.66527709704165E-16 1.57364812324919E-16 11 1.11609514469544E-04 -3.45299870758120E-03 2.80502458214425E-03 -4.52135662251038E-03 12 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1.66647703431152E-16 3.20795042213144E-05 7.42360426435093E-04 55 -7.74970826668800E-04 5.15622639950419E-17 7.68526265458049E-04 6.17246423298635E-02 56 -6.59660588007041E-05 7.74924393865102E-17 1.07156513178673E-05 7.74639904278725E-04 57 2.14217246642061E-02 7.57824066383805E-16 4.07889795172504E-03 1.26199877209602E-04 58 -7.93834725044855E-04 -6.10637033489589E-17 8.54521355264973E-02 8.58862402094493E-04 59 3.18554549345277E-05 -3.90924814938442E-16 4.21834108657482E-03 3.52522591849942E-05 60 4.62375988033266E-01 9.39922013743641E-18 1.61510427149514E-03 4.41220353208378E-04 column 53 54 55 56 row 53 9.99999999999998E-01 54 8.54521355264969E-02 1.00000000000000E+00 55 4.07889795172485E-03 1.72615456061769E-02 1.00000000000000E+00 56 4.21834108657451E-03 1.47422420496588E-01 5.57638179963994E-02 1.00000000000000E+00 57 7.68526265457436E-04 9.93005693498952E-06 6.68247178183243E-06 5.50203294919715E-07 58 3.20795042208422E-05 9.27157772321002E-07 9.93005693561643E-06 1.65368153873765E-07 59 1.07156513158397E-05 1.65368153982335E-07 5.50203295247332E-07 1.55938710675958E-08 60 5.24874754550408E-02 8.58862402095517E-04 1.26199877209731E-04 3.52522591849581E-05 column 57 58 59 60 row 57 1.00000000000000E+00 58 1.72615456061752E-02 1.00000000000000E+00 59 5.57638179963990E-02 1.47422420496588E-01 9.99999999999999E-01 60 6.17246423298634E-02 7.42360426434763E-04 7.74639904277719E-04 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 26 27 28 29 30 31 32 33 34 35 36 37 38 39 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 3: 7.08 0.15 0.00 4.95 10.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4: 1.41 0.93 0.00 3.57 0.00 11.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5: 0.00 0.00 17.36 0.00 0.00 0.00 17.27 0.01 0.01 15.06 15.49 0.09 0.02 17.05 8: 3.61 1.58 0.00 0.18 7.35 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9: 2.42 1.37 0.00 2.62 0.18 10.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10: 0.00 0.00 13.27 0.00 0.00 0.00 2.53 4.03 24.54 5.68 6.32 23.59 4.30 2.78 13: 8.40 0.83 0.00 0.07 10.90 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14: 0.12 3.66 0.00 0.79 0.00 6.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15: 0.00 0.00 13.31 0.00 0.00 0.00 2.39 4.19 25.44 4.74 4.32 26.30 4.69 1.88 18: 7.08 0.15 0.00 4.95 10.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19: 1.41 0.93 0.00 3.57 0.00 11.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20: 0.00 0.00 17.36 0.00 0.00 0.00 17.27 0.01 0.01 15.06 15.49 0.09 0.02 17.05 23: 3.61 1.58 0.00 0.18 7.35 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24: 2.42 1.37 0.00 2.62 0.18 10.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25: 0.00 0.00 13.27 0.00 0.00 0.00 2.53 4.03 24.54 5.68 6.32 23.59 4.30 2.78 28: 7.66 3.11 0.00 1.00 6.25 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29: 2.09 4.14 0.00 9.06 2.58 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30: 0.00 0.00 4.81 0.00 0.00 0.00 18.81 20.78 0.00 5.56 5.48 0.00 20.45 18.92 33: 10.05 0.37 0.00 0.52 2.68 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34: 0.10 12.66 0.00 7.10 0.15 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35: 0.00 0.00 1.25 0.00 0.00 0.00 8.99 20.99 0.01 18.97 18.39 0.01 20.53 9.35 38: 7.66 3.11 0.00 1.00 6.25 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39: 2.09 4.14 0.00 9.06 2.58 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40: 0.00 0.00 4.81 0.00 0.00 0.00 18.81 20.78 0.00 5.56 5.48 0.00 20.45 18.92 43: 10.05 0.37 0.00 0.52 2.68 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44: 0.10 12.66 0.00 7.10 0.15 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45: 0.00 0.00 1.25 0.00 0.00 0.00 8.99 20.99 0.01 18.97 18.39 0.01 20.53 9.35 48: 8.40 0.83 0.00 0.07 10.90 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49: 0.12 3.66 0.00 0.79 0.00 6.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50: 0.00 0.00 13.31 0.00 0.00 0.00 2.39 4.19 25.44 4.74 4.32 26.30 4.69 1.88 51: 0.30 0.01 0.00 0.34 5.39 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52: 0.00 2.98 0.00 0.29 0.02 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53: 0.30 0.01 0.00 0.34 5.39 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54: 0.33 9.46 0.00 6.11 0.46 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55: 2.61 5.24 0.00 8.02 0.88 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56: 3.36 2.49 0.00 5.08 2.41 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57: 2.61 5.24 0.00 8.02 0.88 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58: 0.33 9.46 0.00 6.11 0.46 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59: 3.36 2.49 0.00 5.08 2.41 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60: 0.00 2.98 0.00 0.29 0.02 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.15 0.93 0.93 0.99 2.00 1.16 0.97 0.95 1.00 2.00 1.16 0.94 0.98 1.00 2.00 1.15 0.93 0.93 0.99 2.00 1.16 0.97 0.95 1.00 2.00 1.16 0.94 0.98 1.00 2.00 1.17 0.98 1.00 1.00 2.00 1.16 0.94 0.98 1.00 2.00 1.17 0.98 1.00 1.00 2.00 1.16 0.94 0.98 1.00 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 11 A 15.19% 2 S -9.897 2.00 1 C 15.19% 2 S -9.897 2.00 4 C 12.51% 2 S -9.897 2.00 10 C 12.51% 2 S -9.897 2.00 3 C 12.46% 2 S -9.897 2.00 5 C 12.46% 2 S -9.897 2.00 2 C 3.46% 2 S -9.897 2.00 8 C 3.46% 2 S -9.897 2.00 6 C 1.08% 1 P:y -0.665 0.67 10 C 1.08% 1 P:y -0.665 0.67 3 C -18.237 2.00 12 A 16.01% 2 S -9.897 2.00 8 C 16.01% 2 S -9.897 2.00 6 C 13.35% 2 S -9.897 2.00 1 C 13.35% 2 S -9.897 2.00 4 C 7.93% 2 S -9.897 2.00 9 C 7.93% 2 S -9.897 2.00 7 C 2.26% 2 S -9.897 2.00 5 C 2.26% 2 S -9.897 2.00 2 C 1.89% 2 S -9.897 2.00 3 C 1.89% 2 S -9.897 2.00 10 C 1.73% 1 S -3.310 1.00 17 H 1.73% 1 S -3.310 1.00 15 H 1.35% 1 P:x -0.665 0.67 10 C 1.35% 1 P:x -0.665 0.67 3 C 1.02% 1 P:x -0.665 0.67 9 C 1.02% 1 P:x -0.665 0.67 7 C 1.01% 1 P:y -0.665 0.67 2 C 1.01% 1 P:y -0.665 0.67 5 C -17.332 2.00 13 A 16.32% 2 S -9.897 2.00 6 C 16.32% 2 S -9.897 2.00 8 C 16.18% 2 S -9.897 2.00 7 C 16.18% 2 S -9.897 2.00 9 C 2.50% 2 S -9.897 2.00 10 C 2.50% 2 S -9.897 2.00 3 C 2.41% 1 P:x -0.665 0.67 4 C 2.41% 1 P:x -0.665 0.67 1 C 2.05% 2 S -9.897 2.00 5 C 2.05% 2 S -9.897 2.00 2 C 2.00% 1 S -3.310 1.00 15 H 2.00% 1 S -3.310 1.00 17 H 1.96% 1 S -3.310 1.00 16 H 1.96% 1 S -3.310 1.00 19 H 1.87% 1 S -3.310 1.00 14 H 1.87% 1 S -3.310 1.00 18 H 1.25% 1 P:x -0.665 0.67 6 C 1.25% 1 P:x -0.665 0.67 8 C 1.07% 1 P:x -0.665 0.67 7 C 1.07% 1 P:x -0.665 0.67 9 C -16.909 2.00 14 A 19.91% 2 S -9.897 2.00 3 C 19.91% 2 S -9.897 2.00 10 C 16.72% 2 S -9.897 2.00 2 C 16.72% 2 S -9.897 2.00 5 C 3.40% 1 P:y -0.665 0.67 1 C 3.40% 1 P:y -0.665 0.67 4 C 3.12% 1 S -3.310 1.00 12 H 3.12% 1 S -3.310 1.00 20 H 2.67% 1 S -3.310 1.00 11 H 2.67% 1 S -3.310 1.00 13 H 1.05% 1 P:x -0.665 0.67 4 C 1.05% 1 P:x -0.665 0.67 1 C -16.088 2.00 15 A 13.78% 2 S -9.897 2.00 9 C 13.78% 2 S -9.897 2.00 7 C 10.54% 2 S -9.897 2.00 4 C 10.54% 2 S -9.897 2.00 1 C 5.69% 2 S -9.897 2.00 2 C 5.69% 2 S -9.897 2.00 5 C 4.74% 1 P:x -0.665 0.67 6 C 4.74% 1 P:x -0.665 0.67 8 C 2.65% 2 S -9.897 2.00 8 C 2.65% 2 S -9.897 2.00 6 C 2.51% 1 S -3.310 1.00 19 H 2.51% 1 S -3.310 1.00 16 H 2.49% 1 P:x -0.665 0.67 3 C 2.49% 1 P:x -0.665 0.67 10 C 1.91% 2 S -9.897 2.00 10 C 1.91% 2 S -9.897 2.00 3 C 1.82% 1 S -3.310 1.00 18 H 1.82% 1 S -3.310 1.00 14 H 1.07% 1 P:y -0.665 0.67 5 C 1.07% 1 P:y -0.665 0.67 2 C -14.168 2.00 16 A 7.87% 2 S -9.897 2.00 9 C 7.87% 2 S -9.897 2.00 7 C 6.45% 2 S -9.897 2.00 5 C 6.45% 2 S -9.897 2.00 2 C 5.72% 1 P:x -0.665 0.67 10 C 5.72% 1 P:x -0.665 0.67 3 C 5.24% 2 S -9.897 2.00 1 C 5.24% 2 S -9.897 2.00 4 C 5.17% 1 P:x -0.665 0.67 8 C 5.17% 1 P:x -0.665 0.67 6 C 4.11% 1 P:y -0.665 0.67 1 C 4.11% 1 P:y -0.665 0.67 4 C 3.26% 2 S -9.897 2.00 6 C 3.26% 2 S -9.897 2.00 8 C 2.77% 1 S -3.310 1.00 18 H 2.77% 1 S -3.310 1.00 14 H 2.61% 1 S -3.310 1.00 11 H 2.61% 1 S -3.310 1.00 13 H 2.48% 1 S -3.310 1.00 19 H 2.48% 1 S -3.310 1.00 16 H 1.55% 1 S -3.310 1.00 17 H 1.55% 1 S -3.310 1.00 15 H 1.24% 1 P:y -0.665 0.67 5 C 1.24% 1 P:y -0.665 0.67 2 C -13.399 2.00 17 A 12.34% 2 S -9.897 2.00 10 C 12.34% 2 S -9.897 2.00 3 C 6.45% 1 S -3.310 1.00 20 H 6.45% 1 S -3.310 1.00 12 H 5.26% 1 P:y -0.665 0.67 4 C 5.26% 1 P:y -0.665 0.67 1 C 3.93% 1 P:x -0.665 0.67 5 C 3.93% 1 P:x -0.665 0.67 2 C 3.72% 2 S -9.897 2.00 5 C 3.72% 2 S -9.897 2.00 2 C 3.70% 1 P:y -0.665 0.67 5 C 3.70% 1 P:y -0.665 0.67 2 C 3.13% 1 P:x -0.665 0.67 1 C 3.13% 1 P:x -0.665 0.67 4 C 2.64% 2 S -9.897 2.00 4 C 2.64% 2 S -9.897 2.00 1 C 2.07% 1 P:y -0.665 0.67 3 C 2.07% 1 P:y -0.665 0.67 10 C 1.68% 1 S -3.310 1.00 11 H 1.68% 1 S -3.310 1.00 13 H 1.33% 2 S -9.897 2.00 9 C 1.33% 2 S -9.897 2.00 7 C 1.17% 1 P:y -0.665 0.67 6 C 1.17% 1 P:y -0.665 0.67 8 C -12.771 2.00 18 A 9.86% 2 S -9.897 2.00 6 C 9.86% 2 S -9.897 2.00 8 C 6.95% 2 S -9.897 2.00 7 C 6.95% 2 S -9.897 2.00 9 C 5.85% 1 S -3.310 1.00 15 H 5.85% 1 S -3.310 1.00 17 H 5.30% 1 S -3.310 1.00 14 H 5.30% 1 S -3.310 1.00 18 H 3.47% 1 P:x -0.665 0.67 7 C 3.47% 1 P:x -0.665 0.67 9 C 3.23% 1 S -3.310 1.00 16 H 3.23% 1 S -3.310 1.00 19 H 2.54% 2 S -9.897 2.00 3 C 2.54% 2 S -9.897 2.00 10 C 2.40% 1 P:x -0.665 0.67 4 C 2.40% 1 P:x -0.665 0.67 1 C 1.99% 1 P:y -0.665 0.67 6 C 1.99% 1 P:y -0.665 0.67 8 C 1.80% 1 P:y -0.665 0.67 1 C 1.80% 1 P:y -0.665 0.67 4 C 1.59% 1 P:y -0.665 0.67 7 C 1.59% 1 P:y -0.665 0.67 9 C 1.22% 1 P:x -0.665 0.67 6 C 1.22% 1 P:x -0.665 0.67 8 C -12.178 2.00 19 A 6.59% 1 P:y -0.665 0.67 2 C 6.59% 1 P:y -0.665 0.67 5 C 5.48% 1 S -3.310 1.00 13 H 5.48% 1 S -3.310 1.00 11 H 4.22% 1 P:y -0.665 0.67 10 C 4.22% 1 P:y -0.665 0.67 3 C 4.09% 1 P:x -0.665 0.67 3 C 4.09% 1 P:x -0.665 0.67 10 C 3.65% 1 P:x -0.665 0.67 1 C 3.65% 1 P:x -0.665 0.67 4 C 3.49% 2 S -9.897 2.00 8 C 3.49% 2 S -9.897 2.00 6 C 2.89% 2 S -9.897 2.00 5 C 2.89% 2 S -9.897 2.00 2 C 2.79% 2 S -9.897 2.00 4 C 2.79% 2 S -9.897 2.00 1 C 2.73% 2 S -9.897 2.00 9 C 2.73% 2 S -9.897 2.00 7 C 2.62% 1 S -3.310 1.00 17 H 2.62% 1 S -3.310 1.00 15 H 2.23% 1 P:x -0.665 0.67 7 C 2.23% 1 P:x -0.665 0.67 9 C 2.07% 1 P:x -0.665 0.67 5 C 2.07% 1 P:x -0.665 0.67 2 C 1.87% 1 S -3.310 1.00 12 H 1.87% 1 S -3.310 1.00 20 H 1.78% 1 S -3.310 1.00 18 H 1.78% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 19 H 1.77% 1 S -3.310 1.00 16 H -10.806 2.00 20 A 7.66% 1 P:y -0.665 0.67 7 C 7.66% 1 P:y -0.665 0.67 9 C 5.97% 1 P:y -0.665 0.67 10 C 5.97% 1 P:y -0.665 0.67 3 C 5.40% 1 P:y -0.665 0.67 6 C 5.40% 1 P:y -0.665 0.67 8 C 5.28% 1 S -3.310 1.00 18 H 5.28% 1 S -3.310 1.00 14 H 4.65% 1 P:x -0.665 0.67 2 C 4.65% 1 P:x -0.665 0.67 5 C 3.82% 1 S -3.310 1.00 15 H 3.82% 1 S -3.310 1.00 17 H 3.28% 1 P:x -0.665 0.67 8 C 3.28% 1 P:x -0.665 0.67 6 C 3.24% 1 S -3.310 1.00 20 H 3.24% 1 S -3.310 1.00 12 H 2.42% 1 P:x -0.665 0.67 4 C 2.42% 1 P:x -0.665 0.67 1 C 1.59% 1 S -3.310 1.00 11 H 1.59% 1 S -3.310 1.00 13 H 1.45% 1 P:y -0.665 0.67 1 C 1.45% 1 P:y -0.665 0.67 4 C 1.27% 2 S -9.897 2.00 8 C 1.27% 2 S -9.897 2.00 6 C 1.24% 1 P:x -0.665 0.67 10 C 1.24% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 4 C 1.03% 2 S -9.897 2.00 1 C -10.355 2.00 21 A 10.52% 1 P:y -0.665 0.67 8 C 10.52% 1 P:y -0.665 0.67 6 C 4.72% 1 S -3.310 1.00 19 H 4.72% 1 S -3.310 1.00 16 H 4.70% 1 P:y -0.665 0.67 9 C 4.70% 1 P:y -0.665 0.67 7 C 4.41% 1 P:x -0.665 0.67 1 C 4.41% 1 P:x -0.665 0.67 4 C 4.31% 1 S -3.310 1.00 17 H 4.31% 1 S -3.310 1.00 15 H 4.27% 1 P:x -0.665 0.67 9 C 4.27% 1 P:x -0.665 0.67 7 C 4.03% 1 P:x -0.665 0.67 3 C 4.03% 1 P:x -0.665 0.67 10 C 2.67% 1 P:y -0.665 0.67 5 C 2.67% 1 P:y -0.665 0.67 2 C 2.19% 1 S -3.310 1.00 12 H 2.19% 1 S -3.310 1.00 20 H 1.83% 2 S -9.897 2.00 2 C 1.83% 2 S -9.897 2.00 5 C 1.44% 1 P:y -0.665 0.67 3 C 1.44% 1 P:y -0.665 0.67 10 C 1.01% 1 S -3.310 1.00 18 H 1.01% 1 S -3.310 1.00 14 H -9.706 2.00 22 A 8.00% 1 S -3.310 1.00 13 H 8.00% 1 S -3.310 1.00 11 H 7.14% 1 P:x -0.665 0.67 5 C 7.14% 1 P:x -0.665 0.67 2 C 7.01% 1 S -3.310 1.00 20 H 7.01% 1 S -3.310 1.00 12 H 5.34% 1 P:y -0.665 0.67 10 C 5.34% 1 P:y -0.665 0.67 3 C 4.46% 1 P:x -0.665 0.67 9 C 4.46% 1 P:x -0.665 0.67 7 C 4.07% 2 S -9.897 2.00 1 C 4.07% 2 S -9.897 2.00 4 C 2.76% 1 P:x -0.665 0.67 10 C 2.76% 1 P:x -0.665 0.67 3 C 2.42% 1 S -3.310 1.00 19 H 2.42% 1 S -3.310 1.00 16 H 2.24% 1 P:x -0.665 0.67 8 C 2.24% 1 P:x -0.665 0.67 6 C 2.05% 2 S -9.897 2.00 10 C 2.05% 2 S -9.897 2.00 3 C 1.66% 2 S -9.897 2.00 5 C 1.66% 2 S -9.897 2.00 2 C -9.292 2.00 23 A 10.30% 1 P:y -0.665 0.67 9 C 10.30% 1 P:y -0.665 0.67 7 C 10.02% 1 P:y -0.665 0.67 4 C 10.02% 1 P:y -0.665 0.67 1 C 9.61% 1 P:y -0.665 0.67 2 C 9.61% 1 P:y -0.665 0.67 5 C 7.12% 1 S -3.310 1.00 18 H 7.12% 1 S -3.310 1.00 14 H 5.79% 1 P:x -0.665 0.67 6 C 5.79% 1 P:x -0.665 0.67 8 C 2.27% 1 P:x -0.665 0.67 3 C 2.27% 1 P:x -0.665 0.67 10 C 2.19% 1 S -3.310 1.00 13 H 2.19% 1 S -3.310 1.00 11 H -9.271 2.00 24 A 16.24% 1 P:x -0.665 0.67 9 C 16.24% 1 P:x -0.665 0.67 7 C 10.28% 1 S -3.310 1.00 16 H 10.28% 1 S -3.310 1.00 19 H 6.89% 1 P:y -0.665 0.67 6 C 6.89% 1 P:y -0.665 0.67 8 C 3.56% 1 P:x -0.665 0.67 8 C 3.56% 1 P:x -0.665 0.67 6 C 3.16% 1 P:x -0.665 0.67 2 C 3.16% 1 P:x -0.665 0.67 5 C 3.03% 1 S -3.310 1.00 17 H 3.03% 1 S -3.310 1.00 15 H 1.92% 1 P:y -0.665 0.67 7 C 1.92% 1 P:y -0.665 0.67 9 C 1.90% 1 S -3.310 1.00 11 H 1.90% 1 S -3.310 1.00 13 H -8.727 2.00 25 A 17.05% 1 P:y -0.665 0.67 10 C 17.05% 1 P:y -0.665 0.67 3 C 11.08% 1 P:x -0.665 0.67 2 C 11.08% 1 P:x -0.665 0.67 5 C 9.03% 1 S -3.310 1.00 20 H 9.03% 1 S -3.310 1.00 12 H 6.64% 1 S -3.310 1.00 11 H 6.64% 1 S -3.310 1.00 13 H 1.70% 1 P:y -0.665 0.67 2 C 1.70% 1 P:y -0.665 0.67 5 C 1.33% 1 P:x -0.665 0.67 1 C 1.33% 1 P:x -0.665 0.67 4 C -8.106 2.00 26 A 10.05% 1 P:x -0.665 0.67 9 C 10.05% 1 P:x -0.665 0.67 7 C 8.40% 1 P:x -0.665 0.67 10 C 8.40% 1 P:x -0.665 0.67 3 C 7.66% 1 P:x -0.665 0.67 8 C 7.66% 1 P:x -0.665 0.67 6 C 7.08% 1 P:x -0.665 0.67 4 C 7.08% 1 P:x -0.665 0.67 1 C 3.61% 1 P:x -0.665 0.67 5 C 3.61% 1 P:x -0.665 0.67 2 C 3.36% 1 S -3.310 1.00 16 H 3.36% 1 S -3.310 1.00 19 H 2.61% 1 S -3.310 1.00 17 H 2.61% 1 S -3.310 1.00 15 H 2.42% 1 P:y -0.665 0.67 5 C 2.42% 1 P:y -0.665 0.67 2 C 2.09% 1 P:y -0.665 0.67 8 C 2.09% 1 P:y -0.665 0.67 6 C 1.41% 1 P:y -0.665 0.67 4 C 1.41% 1 P:y -0.665 0.67 1 C -8.088 2.00 27 A 12.66% 1 P:y -0.665 0.67 7 C 12.66% 1 P:y -0.665 0.67 9 C 9.46% 1 S -3.310 1.00 14 H 9.46% 1 S -3.310 1.00 18 H 5.24% 1 S -3.310 1.00 15 H 5.24% 1 S -3.310 1.00 17 H 4.14% 1 P:y -0.665 0.67 6 C 4.14% 1 P:y -0.665 0.67 8 C 3.66% 1 P:y -0.665 0.67 10 C 3.66% 1 P:y -0.665 0.67 3 C 3.11% 1 P:x -0.665 0.67 6 C 3.11% 1 P:x -0.665 0.67 8 C 2.98% 1 S -3.310 1.00 12 H 2.98% 1 S -3.310 1.00 20 H 2.49% 1 S -3.310 1.00 19 H 2.49% 1 S -3.310 1.00 16 H 1.58% 1 P:x -0.665 0.67 2 C 1.58% 1 P:x -0.665 0.67 5 C 1.37% 1 P:y -0.665 0.67 2 C 1.37% 1 P:y -0.665 0.67 5 C -7.369 2.00 28 A 17.36% 1 P:z -0.665 0.67 1 C 17.36% 1 P:z -0.665 0.67 4 C 13.31% 1 P:z -0.665 0.67 10 C 13.31% 1 P:z -0.665 0.67 3 C 13.27% 1 P:z -0.665 0.67 2 C 13.27% 1 P:z -0.665 0.67 5 C 4.81% 1 P:z -0.665 0.67 8 C 4.81% 1 P:z -0.665 0.67 6 C 1.25% 1 P:z -0.665 0.67 9 C 1.25% 1 P:z -0.665 0.67 7 C -7.202 2.00 29 A 9.06% 1 P:y -0.665 0.67 6 C 9.06% 1 P:y -0.665 0.67 8 C 8.02% 1 S -3.310 1.00 15 H 8.02% 1 S -3.310 1.00 17 H 7.10% 1 P:y -0.665 0.67 9 C 7.10% 1 P:y -0.665 0.67 7 C 6.11% 1 S -3.310 1.00 18 H 6.11% 1 S -3.310 1.00 14 H 5.08% 1 S -3.310 1.00 16 H 5.08% 1 S -3.310 1.00 19 H 4.95% 1 P:x -0.665 0.67 4 C 4.95% 1 P:x -0.665 0.67 1 C 3.57% 1 P:y -0.665 0.67 4 C 3.57% 1 P:y -0.665 0.67 1 C 2.62% 1 P:y -0.665 0.67 5 C 2.62% 1 P:y -0.665 0.67 2 C 1.00% 1 P:x -0.665 0.67 6 C 1.00% 1 P:x -0.665 0.67 8 C -6.721 2.00 30 A 10.90% 1 P:x -0.665 0.67 3 C 10.90% 1 P:x -0.665 0.67 10 C 10.23% 1 P:x -0.665 0.67 4 C 10.23% 1 P:x -0.665 0.67 1 C 7.35% 1 P:x -0.665 0.67 5 C 7.35% 1 P:x -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 8 C 6.25% 1 P:x -0.665 0.67 6 C 5.39% 1 S -3.310 1.00 13 H 5.39% 1 S -3.310 1.00 11 H 2.68% 1 P:x -0.665 0.67 7 C 2.68% 1 P:x -0.665 0.67 9 C 2.58% 1 P:y -0.665 0.67 8 C 2.58% 1 P:y -0.665 0.67 6 C 2.41% 1 S -3.310 1.00 16 H 2.41% 1 S -3.310 1.00 19 H -6.585 2.00 31 A 11.47% 1 P:y -0.665 0.67 1 C 11.47% 1 P:y -0.665 0.67 4 C 10.44% 1 P:y -0.665 0.67 5 C 10.44% 1 P:y -0.665 0.67 2 C 7.57% 1 S -3.310 1.00 12 H 7.57% 1 S -3.310 1.00 20 H 6.41% 1 P:y -0.665 0.67 3 C 6.41% 1 P:y -0.665 0.67 10 C 3.60% 1 S -3.310 1.00 13 H 3.60% 1 S -3.310 1.00 11 H 3.39% 1 S -3.310 1.00 17 H 3.39% 1 S -3.310 1.00 15 H 2.74% 1 P:y -0.665 0.67 8 C 2.74% 1 P:y -0.665 0.67 6 C 1.46% 1 P:y -0.665 0.67 9 C 1.46% 1 P:y -0.665 0.67 7 C 1.20% 1 S -3.310 1.00 18 H 1.20% 1 S -3.310 1.00 14 H -5.934 2.00 32 A 18.81% 1 P:z -0.665 0.67 6 C 18.81% 1 P:z -0.665 0.67 8 C 17.27% 1 P:z -0.665 0.67 4 C 17.27% 1 P:z -0.665 0.67 1 C 8.99% 1 P:z -0.665 0.67 7 C 8.99% 1 P:z -0.665 0.67 9 C 2.53% 1 P:z -0.665 0.67 5 C 2.53% 1 P:z -0.665 0.67 2 C 2.39% 1 P:z -0.665 0.67 3 C 2.39% 1 P:z -0.665 0.67 10 C -4.654 2.00 33 A 20.99% 1 P:z -0.665 0.67 9 C 20.99% 1 P:z -0.665 0.67 7 C 20.78% 1 P:z -0.665 0.67 8 C 20.78% 1 P:z -0.665 0.67 6 C 4.19% 1 P:z -0.665 0.67 3 C 4.19% 1 P:z -0.665 0.67 10 C 4.03% 1 P:z -0.665 0.67 2 C 4.03% 1 P:z -0.665 0.67 5 C -4.338 2.00 34 A 25.44% 1 P:z -0.665 0.67 10 C 25.44% 1 P:z -0.665 0.67 3 C 24.54% 1 P:z -0.665 0.67 5 C 24.54% 1 P:z -0.665 0.67 2 C -3.325 2.00 35 A 18.97% 1 P:z -0.665 0.67 9 C 18.97% 1 P:z -0.665 0.67 7 C 15.06% 1 P:z -0.665 0.67 4 C 15.06% 1 P:z -0.665 0.67 1 C 5.68% 1 P:z -0.665 0.67 5 C 5.68% 1 P:z -0.665 0.67 2 C 5.56% 1 P:z -0.665 0.67 8 C 5.56% 1 P:z -0.665 0.67 6 C 4.74% 1 P:z -0.665 0.67 10 C 4.74% 1 P:z -0.665 0.67 3 C 0.149 0.00 36 A 18.39% 1 P:z -0.665 0.67 9 C 18.39% 1 P:z -0.665 0.67 7 C 15.49% 1 P:z -0.665 0.67 4 C 15.49% 1 P:z -0.665 0.67 1 C 6.32% 1 P:z -0.665 0.67 2 C 6.32% 1 P:z -0.665 0.67 5 C 5.48% 1 P:z -0.665 0.67 8 C 5.48% 1 P:z -0.665 0.67 6 C 4.32% 1 P:z -0.665 0.67 10 C 4.32% 1 P:z -0.665 0.67 3 C 1.419 0.00 37 A 26.30% 1 P:z -0.665 0.67 10 C 26.30% 1 P:z -0.665 0.67 3 C 23.59% 1 P:z -0.665 0.67 2 C 23.59% 1 P:z -0.665 0.67 5 C 1.816 0.00 38 A 20.53% 1 P:z -0.665 0.67 7 C 20.53% 1 P:z -0.665 0.67 9 C 20.45% 1 P:z -0.665 0.67 8 C 20.45% 1 P:z -0.665 0.67 6 C 4.69% 1 P:z -0.665 0.67 3 C 4.69% 1 P:z -0.665 0.67 10 C 4.30% 1 P:z -0.665 0.67 2 C 4.30% 1 P:z -0.665 0.67 5 C 3.570 0.00 39 A 18.92% 1 P:z -0.665 0.67 6 C 18.92% 1 P:z -0.665 0.67 8 C 17.05% 1 P:z -0.665 0.67 4 C 17.05% 1 P:z -0.665 0.67 1 C 9.35% 1 P:z -0.665 0.67 7 C 9.35% 1 P:z -0.665 0.67 9 C 2.78% 1 P:z -0.665 0.67 5 C 2.78% 1 P:z -0.665 0.67 2 C 1.88% 1 P:z -0.665 0.67 3 C 1.88% 1 P:z -0.665 0.67 10 C =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72341394 2) C 14.73689434 3) C 14.73768575 4) C 14.72341394 5) C 14.73689435 6) H 1.14697755 7) H 1.14800363 8) H 1.14697755 9) C 14.73613872 10) C 14.75133308 11) H 1.14954538 12) H 1.15324363 13) H 1.14884308 14) C 14.73613870 15) H 1.15324363 16) C 14.75133309 17) H 1.14954538 18) H 1.14884309 19) C 14.73768575 20) H 1.14800363 ======================== No memory problems found ======================== Maximum number of active allocate calls: 883 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 101.90 System= 1.68 Elapsed= 107.96 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.01 1 INIT ................ 0.01 0.01 0.00 0.12 0.07 0.07 1 GEOMET ................ 0.06 0.06 0.29 17.05 0.45 0.42 1 FRAGM ................ 0.08 0.08 0.01 0.70 0.14 0.13 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.01 0.00 0.06 0.02 0.02 1 MAINSY ................ 0.05 0.05 0.01 0.76 0.14 0.13 1 SYMFIT ................ 0.07 0.07 0.00 0.06 0.07 0.07 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.01 0.01 0.00 0.00 0.02 0.02 1 FITINT ................ 5.94 5.83 0.01 0.81 6.37 5.90 1 CLSMAT ................ 0.01 0.01 0.00 0.00 0.02 0.02 1 ORTHON ................ 0.05 0.05 0.00 0.00 0.05 0.05 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 GENPT ................ 2.52 2.47 0.30 17.81 2.87 2.65 1 PTBAS ................ 0.53 0.52 0.00 0.12 0.53 0.49 11 FOCKY ................ 6.04 65.18 0.02 15.02 6.29 64.11 11 FOCKTR ................ 0.00 0.03 0.00 0.00 0.00 0.03 11 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 11 SDIIS ................ 0.00 0.05 0.00 0.17 0.01 0.08 11 EMERGE ................ 0.03 0.29 0.00 0.12 0.03 0.28 1 COREPS ................ 6.20 6.09 0.01 0.70 6.52 6.04 1 TOTEN ................ 19.23 18.87 0.71 42.49 20.52 19.01 1 POPAN ................ 0.01 0.01 0.00 0.29 0.01 0.01 1 DEBYE ................ 0.04 0.04 0.00 0.06 0.04 0.04 1 INPUTE ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORE ................ 0.00 0.00 0.00 0.00 0.00 0.00 2 METS ................ 0.00 0.00 0.00 0.06 0.00 0.01 1 CETS ................ 0.01 0.01 0.00 0.23 0.01 0.01 1 ELNRGY ................ 0.21 0.20 0.04 2.56 0.25 0.23 1 POPUL ................ 0.03 0.03 0.01 0.52 0.07 0.06 1 QMPOT ................ 0.01 0.01 0.00 0.00 0.01 0.01 1 EXIT PROCEDURE ......... 0.01 0.01 0.00 0.29 0.10 0.09 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.2% of 80432 *4k bytes Output: 1.9% of 16345 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 273675 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <02:57:49> ADF 2007.01 RunTime: Oct30-2007 02:57:49 <02:57:49> Hydrogen (SZ) <02:57:49> RunType : CREATE <02:57:49> Net Charge: 0 (Nuclei minus Electrons) <02:57:49> Symmetry : ATOM <02:57:50> >>>> CORORT <02:57:50> >>>> FITINT <02:57:50> >>>> CLSMAT <02:57:50> >>>> ORTHON <02:57:50> >>>> GENPT <02:57:50> Acc.Num.Int.= 10.000 <02:57:50> Block Length= 34 <02:57:50> >>>> PTBAS <02:57:50> >>>> CYCLE <02:57:50> 1 <02:57:50> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:50> SCF converged <02:57:50> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:50> Solutions with partially occupied orbitals may not be <02:57:50> lowest in energy. You might consider lowering the <02:57:50> symmetry in the input and explicitly specifying integer <02:57:50> occupations. In that case always check that you obtain <02:57:50> an aufbau solution. <02:57:50> >>>> COREPS <02:57:50> >>>> POPAN <02:57:50> >>>> DEBYE <02:57:50> NORMAL TERMINATION <02:57:50> END <02:57:51> ADF 2007.01 RunTime: Oct30-2007 02:57:51 <02:57:51> Carbon (SZ) <02:57:51> RunType : CREATE <02:57:51> Net Charge: 0 (Nuclei minus Electrons) <02:57:51> Symmetry : ATOM <02:57:51> >>>> CORORT <02:57:51> >>>> FITINT <02:57:51> >>>> CLSMAT <02:57:51> >>>> ORTHON <02:57:51> >>>> GENPT <02:57:51> Acc.Num.Int.= 10.000 <02:57:51> Block Length= 48 <02:57:51> >>>> PTBAS <02:57:51> >>>> CYCLE <02:57:51> 1 <02:57:51> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:51> SCF converged <02:57:51> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:57:51> Solutions with partially occupied orbitals may not be <02:57:51> lowest in energy. You might consider lowering the <02:57:51> symmetry in the input and explicitly specifying integer <02:57:51> occupations. In that case always check that you obtain <02:57:51> an aufbau solution. <02:57:51> >>>> COREPS <02:57:51> >>>> POPAN <02:57:51> >>>> DEBYE <02:57:51> NORMAL TERMINATION <02:57:51> END <02:57:52> ADF 2007.01 RunTime: Oct30-2007 02:57:52 <02:57:52> 1,4-divinyl-benzene, SZ, BLYP, nosym <02:57:52> RunType : SINGLE POINT <02:57:52> Net Charge: 0 (Nuclei minus Electrons) <02:57:52> Symmetry : NOSYM <02:57:52> >>>> FRAGM <02:57:53> >>>> CORORT <02:57:53> >>>> FITINT <02:57:59> >>>> CLSMAT <02:57:59> >>>> ORTHON <02:57:59> >>>> GENPT <02:57:59> Acc.Num.Int.= 4.000 <02:58:01> Block Length= 128 <02:58:02> >>>> PTBAS <02:58:03> >>>> CYCLE <02:58:05> 1 <02:58:12> 2 ErrMat 0.12986351 MaxEl -0.03422367 <02:58:19> 3 ErrMat 0.07273735 MaxEl 0.01521982 <02:58:25> 4 ErrMat 0.05838854 MaxEl -0.02640369 <02:58:33> 5 ErrMat 0.02967364 MaxEl -0.00642565 <02:58:39> 6 ErrMat 0.00378822 MaxEl -0.00088617 <02:58:45> 7 ErrMat 0.00027062 MaxEl 0.00008278 <02:58:52> 8 ErrMat 0.00010644 MaxEl 0.00003609 <02:58:59> 9 ErrMat 0.00002982 MaxEl -0.00000876 <02:59:06> 10 ErrMat 0.00000225 MaxEl -0.00000064 <02:59:06> SCF converged <02:59:12> 11 ErrMat 0.00000071 MaxEl 0.00000024 <02:59:13> >>>> COREPS <02:59:19> >>>> TOTEN <02:59:39> >>>> POPAN <02:59:39> >>>> DEBYE <02:59:39> >>>> AMETS <02:59:40> Bond Energy LDA -5.63065043 a.u. <02:59:40> Bond Energy LDA -153.21779393 eV <02:59:40> + GGA-X -4.80722182 a.u. <02:59:40> + GGA-X -130.81116132 eV <02:59:40> + GGA-XC -5.16295009 a.u. <02:59:40> + GGA-XC -140.49102026 eV <02:59:40> >>>> POPUL <02:59:40> NORMAL TERMINATION <02:59:40> END cclib-1.1/data/ADF/basicADF2007.01/dvb_td.adfin0000664000175000017500000000212512106006175020237 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_td.adfout title 1,4-divinyl-benzene, SZ, BLYP, TD-DFT Basis TYPE SZ CORE None End charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end excitations allowed lowest 5 end end input eor cclib-1.1/data/ADF/basicADF2007.01/dvb_gopt_b.adfout0000664000175000017500000120035012106006175021304 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 16:01:57 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.26 System= 0.30 Elapsed= 0.81 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.74 0.00 0.00 0.00 0.77 1 INIT ................ 0.01 2.59 0.00 0.33 0.08 9.44 1 GEOMET ................ 0.05 19.63 0.28 94.77 0.37 45.45 1 INPUTA ................ 0.01 2.22 0.00 0.33 0.01 0.88 1 MAINSY ................ 0.01 5.56 0.00 0.98 0.03 3.98 1 SYMFIT ................ 0.00 0.37 0.00 0.00 0.00 0.16 1 CORORT ................ 0.00 0.37 0.00 0.00 0.00 0.32 1 SYMORB ................ 0.00 0.37 0.00 0.00 0.01 1.27 1 FITINT ................ 0.02 7.78 0.00 0.00 0.03 3.85 1 CLSMAT ................ 0.00 0.37 0.00 0.00 0.00 0.38 1 ORTHON ................ 0.00 1.11 0.00 0.00 0.00 0.52 1 ETALOW ................ 0.00 0.37 0.00 0.00 0.00 0.17 1 GENPT ................ 0.03 10.00 0.00 0.00 0.03 4.10 1 PTBAS ................ 0.01 2.96 0.00 0.33 0.01 1.40 3 FOCKY ................ 0.02 27.04 0.00 0.98 0.03 10.90 3 FOCKTR ................ 0.00 1.85 0.00 0.00 0.00 0.52 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.11 0.00 0.33 0.00 1.17 3 EMERGE ................ 0.00 2.96 0.00 0.65 0.01 2.33 1 COREPS ................ 0.01 3.70 0.00 0.00 0.02 2.13 1 POPAN ................ 0.01 2.59 0.00 0.65 0.01 1.32 1 DEBYE ................ 0.00 0.74 0.00 0.00 0.00 0.44 1 QMPOT ................ 0.01 3.33 0.00 0.00 0.01 1.16 1 EXIT PROCEDURE ......... 0.01 2.22 0.00 0.65 0.06 7.30 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <16:01:57> ADF 2007.01 RunTime: Oct29-2007 16:01:57 <16:01:57> Hydrogen (SZ) <16:01:57> RunType : CREATE <16:01:58> Net Charge: 0 (Nuclei minus Electrons) <16:01:58> Symmetry : ATOM <16:01:58> >>>> CORORT <16:01:58> >>>> FITINT <16:01:58> >>>> CLSMAT <16:01:58> >>>> ORTHON <16:01:58> >>>> GENPT <16:01:58> Acc.Num.Int.= 10.000 <16:01:58> Block Length= 34 <16:01:58> >>>> PTBAS <16:01:58> >>>> CYCLE <16:01:58> 1 <16:01:58> 2 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:58> SCF converged <16:01:58> 3 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:58> Solutions with partially occupied orbitals may not be <16:01:58> lowest in energy. You might consider lowering the <16:01:58> symmetry in the input and explicitly specifying integer <16:01:58> occupations. In that case always check that you obtain <16:01:58> an aufbau solution. <16:01:58> >>>> COREPS <16:01:58> >>>> POPAN <16:01:58> >>>> DEBYE <16:01:58> NORMAL TERMINATION <16:01:58> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 16:01:58 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.32 System= 0.30 Elapsed= 0.89 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.62 0.00 0.00 0.00 0.70 1 INIT ................ 0.01 2.48 0.00 0.97 0.07 8.30 1 GEOMET ................ 0.05 15.48 0.28 94.48 0.39 43.98 1 INPUTA ................ 0.01 2.17 0.00 0.32 0.01 0.80 1 MAINSY ................ 0.02 5.88 0.00 0.97 0.05 5.24 1 SYMFIT ................ 0.00 0.31 0.00 0.00 0.00 0.14 1 CORORT ................ 0.00 0.62 0.00 0.00 0.00 0.34 1 SYMORB ................ 0.00 1.55 0.00 0.00 0.01 1.42 1 FITINT ................ 0.02 7.43 0.00 0.00 0.03 3.87 1 CLSMAT ................ 0.00 0.31 0.00 0.00 0.00 0.34 1 ORTHON ................ 0.00 1.55 0.00 0.00 0.01 0.64 1 ETALOW ................ 0.00 0.62 0.00 0.00 0.00 0.31 1 GENPT ................ 0.03 8.98 0.00 0.65 0.04 3.99 1 PTBAS ................ 0.01 2.79 0.00 0.32 0.01 1.31 3 FOCKY ................ 0.03 29.41 0.00 0.32 0.03 11.81 3 FOCKTR ................ 0.00 1.24 0.00 0.00 0.00 0.51 3 FOCKNM ................ 0.00 0.31 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.24 0.00 0.00 0.00 1.15 3 EMERGE ................ 0.01 4.95 0.00 0.32 0.01 2.98 1 COREPS ................ 0.01 3.10 0.00 0.32 0.02 2.14 1 POPAN ................ 0.01 3.41 0.00 0.00 0.01 1.35 1 DEBYE ................ 0.00 0.31 0.00 0.32 0.00 0.39 1 QMPOT ................ 0.01 3.10 0.00 0.32 0.01 1.15 1 EXIT PROCEDURE ......... 0.01 2.17 0.00 0.65 0.06 7.12 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <16:01:57> ADF 2007.01 RunTime: Oct29-2007 16:01:57 <16:01:57> Hydrogen (SZ) <16:01:57> RunType : CREATE <16:01:58> Net Charge: 0 (Nuclei minus Electrons) <16:01:58> Symmetry : ATOM <16:01:58> >>>> CORORT <16:01:58> >>>> FITINT <16:01:58> >>>> CLSMAT <16:01:58> >>>> ORTHON <16:01:58> >>>> GENPT <16:01:58> Acc.Num.Int.= 10.000 <16:01:58> Block Length= 34 <16:01:58> >>>> PTBAS <16:01:58> >>>> CYCLE <16:01:58> 1 <16:01:58> 2 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:58> SCF converged <16:01:58> 3 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:58> Solutions with partially occupied orbitals may not be <16:01:58> lowest in energy. You might consider lowering the <16:01:58> symmetry in the input and explicitly specifying integer <16:01:58> occupations. In that case always check that you obtain <16:01:58> an aufbau solution. <16:01:58> >>>> COREPS <16:01:58> >>>> POPAN <16:01:58> >>>> DEBYE <16:01:58> NORMAL TERMINATION <16:01:58> END <16:01:58> ADF 2007.01 RunTime: Oct29-2007 16:01:58 <16:01:58> Carbon (SZ) <16:01:59> RunType : CREATE <16:01:59> Net Charge: 0 (Nuclei minus Electrons) <16:01:59> Symmetry : ATOM <16:01:59> >>>> CORORT <16:01:59> >>>> FITINT <16:01:59> >>>> CLSMAT <16:01:59> >>>> ORTHON <16:01:59> >>>> GENPT <16:01:59> Acc.Num.Int.= 10.000 <16:01:59> Block Length= 48 <16:01:59> >>>> PTBAS <16:01:59> >>>> CYCLE <16:01:59> 1 <16:01:59> 2 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:59> SCF converged <16:01:59> 3 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:59> Solutions with partially occupied orbitals may not be <16:01:59> lowest in energy. You might consider lowering the <16:01:59> symmetry in the input and explicitly specifying integer <16:01:59> occupations. In that case always check that you obtain <16:01:59> an aufbau solution. <16:01:59> >>>> COREPS <16:01:59> >>>> POPAN <16:01:59> >>>> DEBYE <16:01:59> NORMAL TERMINATION <16:01:59> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP charge 0 0 atoms C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.391558 C 1.199912 0.000000 2.091623 C 2.381427 0.000000 1.405722 C 2.381427 0.000000 0.014165 H -0.949187 0.000000 1.937349 H 1.193861 0.000000 3.187592 H 3.330614 0.000000 -0.531626 C 3.669632 0.000000 2.146185 C 4.871380 0.000000 1.546808 H 4.930305 0.000000 0.444834 H 3.585803 0.000000 3.241279 H 5.787099 0.000000 2.100305 C -1.288205 0.000000 -0.740463 H -1.204377 0.000000 -1.835557 C -2.489953 0.000000 -0.141086 H -2.548878 0.000000 0.960888 H -3.405672 0.000000 -0.694583 C 1.181515 0.000000 -0.685901 H 1.187566 0.000000 -1.781870 end XC GGA Blyp end EPrint SCF Err1 End geometry end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 16:02:00 1,4-divinyl-benzene, SZ, BLYP =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct29-2007 16:01:58 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct29-2007 16:01:57 title: Hydrogen (SZ) ********************************************* * R U N T Y P E : GEOMETRY OPTIMIZATION * ********************************************* =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.1907 0.7029 0.0000 6.00 6.00 12.0000 2 C -1.1907 -0.6887 0.0000 6.00 6.00 12.0000 3 C 0.0092 -1.3888 0.0000 6.00 6.00 12.0000 4 C 1.1907 -0.7029 0.0000 6.00 6.00 12.0000 5 C 1.1907 0.6887 0.0000 6.00 6.00 12.0000 6 H -2.1399 -1.2345 0.0000 1.00 1.00 1.0078 7 H 0.0031 -2.4847 0.0000 1.00 1.00 1.0078 8 H 2.1399 1.2345 0.0000 1.00 1.00 1.0078 9 C 2.4789 -1.4433 0.0000 6.00 6.00 12.0000 10 C 3.6807 -0.8439 0.0000 6.00 6.00 12.0000 11 H 3.7396 0.2580 0.0000 1.00 1.00 1.0078 12 H 2.3951 -2.5384 0.0000 1.00 1.00 1.0078 13 H 4.5964 -1.3974 0.0000 1.00 1.00 1.0078 14 C -2.4789 1.4433 0.0000 6.00 6.00 12.0000 15 H -2.3951 2.5384 0.0000 1.00 1.00 1.0078 16 C -3.6807 0.8439 0.0000 6.00 6.00 12.0000 17 H -3.7396 -0.2580 0.0000 1.00 1.00 1.0078 18 H -4.5964 1.3974 0.0000 1.00 1.00 1.0078 19 C -0.0092 1.3888 0.0000 6.00 6.00 12.0000 20 H -0.0031 2.4847 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.1907 0.7029 0.0000 2 C 2 C -1.1907 -0.6887 0.0000 3 C 3 C 0.0092 -1.3888 0.0000 4 C 4 C 1.1907 -0.7029 0.0000 5 C 5 C 1.1907 0.6887 0.0000 6 C 9 C 2.4789 -1.4433 0.0000 7 C 10 C 3.6807 -0.8439 0.0000 8 C 14 C -2.4789 1.4433 0.0000 9 C 16 C -3.6807 0.8439 0.0000 10 C 19 C -0.0092 1.3888 0.0000 11 H 6 H -2.1399 -1.2345 0.0000 12 H 7 H 0.0031 -2.4847 0.0000 13 H 8 H 2.1399 1.2345 0.0000 14 H 11 H 3.7396 0.2580 0.0000 15 H 12 H 2.3951 -2.5384 0.0000 16 H 13 H 4.5964 -1.3974 0.0000 17 H 15 H -2.3951 2.5384 0.0000 18 H 17 H -3.7396 -0.2580 0.0000 19 H 18 H -4.5964 1.3974 0.0000 20 H 20 H -0.0031 2.4847 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.392 0.000 3) 2.411 1.389 0.000 4) 2.765 2.381 1.366 0.000 5) 2.381 2.751 2.390 1.392 0.000 6) 2.157 1.095 2.155 3.373 3.846 0.000 7) 3.404 2.157 1.096 2.141 3.388 2.481 0.000 8) 3.373 3.846 3.380 2.157 1.095 4.941 4.289 0.000 9) 4.251 3.746 2.470 1.486 2.491 4.624 2.686 2.699 0.000 10) 5.111 4.874 3.712 2.494 2.924 5.834 4.027 2.587 1.343 0.000 11) 4.950 5.020 4.078 2.724 2.585 6.066 4.635 1.874 2.118 1.104 0.000 12) 4.834 4.035 2.648 2.195 3.445 4.719 2.393 3.782 1.098 2.127 3.103 0.000 13) 6.156 5.830 4.587 3.476 3.994 6.738 4.720 3.600 2.118 1.070 1.864 2.479 0.000 14) 1.486 2.491 3.770 4.251 3.746 2.699 4.647 4.624 5.737 6.571 6.330 6.294 7.624 0.000 15) 2.195 3.445 4.605 4.834 4.035 3.782 5.566 4.719 6.294 6.954 6.545 6.980 8.023 1.098 0.000 16) 2.494 2.924 4.313 5.111 4.874 2.587 4.965 5.834 6.571 7.552 7.443 6.954 8.575 1.343 2.127 0.000 17) 2.724 2.585 3.916 4.950 5.020 1.874 4.355 6.066 6.330 7.443 7.497 6.545 8.413 2.118 3.103 1.104 0.000 18) 3.476 3.994 5.383 6.156 5.830 3.600 6.019 6.738 7.624 8.575 8.413 8.023 9.608 2.118 2.479 1.070 1.864 0.000 19) 1.366 2.390 2.778 2.411 1.389 3.380 3.874 2.155 3.770 4.313 3.916 4.605 5.383 2.470 2.648 3.712 4.078 4.587 0.000 20) 2.141 3.388 3.874 3.404 2.157 4.289 4.969 2.481 4.647 4.965 4.355 5.566 6.019 2.686 2.393 4.027 4.635 4.720 1.096 0.000 Min. Distance = 1.0700 Max. Distance = 9.6082 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2H) Irreducible Representations, including subspecies ------------------------------------------------- A.g B.g A.u B.u Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A.g === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) 0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) 0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) -0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) -0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) 0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) 0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) -0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) -0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) 0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) 0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) -0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) -0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) 0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) 0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) -0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) -0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) 0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) 0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) -0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) -0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) 0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) 0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) 0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) 0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) 0.71 1 S 19 === B.g === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) -0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) -0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) -0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) -0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) -0.71 1 P:z 9 === A.u === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) 0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) 0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) 0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) 0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) 0.71 1 P:z 9 === B.u === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) -0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) -0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) 0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) 0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) -0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) -0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) 0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) 0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) -0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) -0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) 0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) 0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) -0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) -0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) 0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) 0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) -0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) -0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) 0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) 0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) -0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) -0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) -0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) -0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) -0.71 1 S 19 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 =============================== G E O M E T R Y U P D A T E S =============================== Optimization coordinates: Cartesian Optimization code branch: OLD Hessian update method: BFGS (Broyden-Fletcher-Goldfarb-Shanno) Iterative Geometry Improvements: Max. nr. of iterations: 30 Convergence criteria: Change in energy (hartree): 0.0010000000 Gradients (au/Angstrom): 0.0100000000 Cart/bondlength changes (Angstrom): 0.0100000000 Angular changes (degree): 0.5000000000 Max. steps to take: Cart/bondlengths (Angstrom): 0.1500000000 Angles (degree): 10.0000000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 3.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 1900 Points in the Atomic Polyhedra 13079 Points in the Outer Region 2988 ---------------------------------------------------- Total 17967 Sum of Weights 71114.031031 Total nr. of points: 17967 Nr. of blocks: 141 Block length: 128 Nr. of dummy points: 81 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7434) ( 2.00 -0.6526) ( 2.00 -0.5284) ( 2.00 -0.5006) ( 2.00 -0.4557) ( 2.00 -0.4094) ( 2.00 -0.3502) ( 2.00 -0.3019) ( 2.00 -0.2500) ( 2.00 -0.2403) ( 0.00 0.2871) ( 0.00 0.3217) ( 0.00 0.3620) ( 0.00 0.4081) ( 0.00 0.4435) ( 0.00 0.4874) ( 0.00 0.5260) ( 0.00 0.5928) ( 0.00 0.6077) ( 0.00 0.7433) B.g :1...5 ( 2.00 -0.2322) ( 2.00 -0.1697) ( 2.00 -0.1332) ( 0.00 0.0659) ( 0.00 0.2346) A.u :1...5 ( 2.00 -0.2919) ( 2.00 -0.1836) ( 0.00 0.0096) ( 0.00 0.0541) ( 0.00 0.1420) B.u :6...25 ( 2.00 -0.6865) ( 2.00 -0.6348) ( 2.00 -0.6020) ( 2.00 -0.4732) ( 2.00 -0.3933) ( 2.00 -0.3586) ( 2.00 -0.3500) ( 2.00 -0.3262) ( 2.00 -0.3061) ( 2.00 -0.2655) ( 0.00 0.2863) ( 0.00 0.3347) ( 0.00 0.3610) ( 0.00 0.3731) ( 0.00 0.4230) ( 0.00 0.5091) ( 0.00 0.5470) ( 0.00 0.5702) ( 0.00 0.6604) ( 0.00 0.7634) CYCLE 2 SCF test: [PF] Norm= 0.1262758789 Max.El.= -0.0348267406 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.52E-02 imax= 45: -0.34E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7459) ( 2.00 -0.6502) ( 2.00 -0.5296) ( 2.00 -0.5020) ( 2.00 -0.4563) ( 2.00 -0.4091) ( 2.00 -0.3478) ( 2.00 -0.3009) ( 2.00 -0.2519) ( 2.00 -0.2425) ( 0.00 0.2859) B.g :1...4 ( 2.00 -0.2328) ( 2.00 -0.1704) ( 2.00 -0.1322) ( 0.00 0.0676) A.u :1...3 ( 2.00 -0.2935) ( 2.00 -0.1809) ( 0.00 0.0101) B.u :6...16 ( 2.00 -0.6872) ( 2.00 -0.6361) ( 2.00 -0.6015) ( 2.00 -0.4731) ( 2.00 -0.3927) ( 2.00 -0.3599) ( 2.00 -0.3505) ( 2.00 -0.3273) ( 2.00 -0.3060) ( 2.00 -0.2662) ( 0.00 0.2865) CYCLE 3 SCF test: [PF] Norm= 0.0724458911 Max.El.= 0.0160749951 (ij= 1, 3, Symm. 1, Spin 1) d-Pmat mean: 0.53E-02 imax= 40: -0.23E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7439) ( 2.00 -0.6428) ( 2.00 -0.5285) ( 2.00 -0.5009) ( 2.00 -0.4552) ( 2.00 -0.4056) ( 2.00 -0.3441) ( 2.00 -0.2993) ( 2.00 -0.2520) ( 2.00 -0.2416) ( 0.00 0.2867) B.g :1...4 ( 2.00 -0.2268) ( 2.00 -0.1659) ( 2.00 -0.1278) ( 0.00 0.0727) A.u :1...3 ( 2.00 -0.2889) ( 2.00 -0.1730) ( 0.00 0.0129) B.u :6...16 ( 2.00 -0.6830) ( 2.00 -0.6337) ( 2.00 -0.5980) ( 2.00 -0.4719) ( 2.00 -0.3893) ( 2.00 -0.3604) ( 2.00 -0.3491) ( 2.00 -0.3263) ( 2.00 -0.3021) ( 2.00 -0.2655) ( 0.00 0.2888) CYCLE 4 SCF test: [PF] Norm= 0.0557687558 Max.El.= -0.0254166805 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.62E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7439) ( 2.00 -0.6446) ( 2.00 -0.5289) ( 2.00 -0.5010) ( 2.00 -0.4555) ( 2.00 -0.4068) ( 2.00 -0.3445) ( 2.00 -0.2995) ( 2.00 -0.2522) ( 2.00 -0.2429) ( 0.00 0.2857) B.g :1...4 ( 2.00 -0.2279) ( 2.00 -0.1671) ( 2.00 -0.1273) ( 0.00 0.0707) A.u :1...3 ( 2.00 -0.2891) ( 2.00 -0.1749) ( 0.00 0.0134) B.u :6...16 ( 2.00 -0.6841) ( 2.00 -0.6347) ( 2.00 -0.5978) ( 2.00 -0.4728) ( 2.00 -0.3899) ( 2.00 -0.3607) ( 2.00 -0.3488) ( 2.00 -0.3271) ( 2.00 -0.3034) ( 2.00 -0.2658) ( 0.00 0.2882) CYCLE 5 SCF test: [PF] Norm= 0.0237510481 Max.El.= 0.0050119240 (ij= 1, 4, Symm. 2, Spin 1) d-Pmat mean: 0.22E-02 imax= 20: 0.84E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7448) ( 2.00 -0.6443) ( 2.00 -0.5292) ( 2.00 -0.5014) ( 2.00 -0.4555) ( 2.00 -0.4067) ( 2.00 -0.3443) ( 2.00 -0.2995) ( 2.00 -0.2526) ( 2.00 -0.2431) ( 0.00 0.2858) B.g :1...4 ( 2.00 -0.2285) ( 2.00 -0.1668) ( 2.00 -0.1279) ( 0.00 0.0712) A.u :1...3 ( 2.00 -0.2899) ( 2.00 -0.1744) ( 0.00 0.0128) B.u :6...16 ( 2.00 -0.6847) ( 2.00 -0.6345) ( 2.00 -0.5983) ( 2.00 -0.4727) ( 2.00 -0.3901) ( 2.00 -0.3607) ( 2.00 -0.3494) ( 2.00 -0.3269) ( 2.00 -0.3033) ( 2.00 -0.2662) ( 0.00 0.2882) CYCLE 6 SCF test: [PF] Norm= 0.0027066303 Max.El.= 0.0006913327 (ij= 20, 24, Symm. 4, Spin 1) d-Pmat mean: 0.29E-03 imax= 20: -0.69E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7449) ( 2.00 -0.6441) ( 2.00 -0.5292) ( 2.00 -0.5015) ( 2.00 -0.4556) ( 2.00 -0.4066) ( 2.00 -0.3441) ( 2.00 -0.2994) ( 2.00 -0.2527) ( 2.00 -0.2431) ( 0.00 0.2858) B.g :1...4 ( 2.00 -0.2283) ( 2.00 -0.1670) ( 2.00 -0.1277) ( 0.00 0.0715) A.u :1...3 ( 2.00 -0.2899) ( 2.00 -0.1741) ( 0.00 0.0129) B.u :6...16 ( 2.00 -0.6845) ( 2.00 -0.6347) ( 2.00 -0.5982) ( 2.00 -0.4725) ( 2.00 -0.3900) ( 2.00 -0.3608) ( 2.00 -0.3493) ( 2.00 -0.3270) ( 2.00 -0.3032) ( 2.00 -0.2660) ( 0.00 0.2883) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0003575518 Max.El.= -0.0001036963 (ij= 7, 22, Symm. 4, Spin 1) orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7448) ( 2.00 -0.6440) ( 2.00 -0.5292) ( 2.00 -0.5014) ( 2.00 -0.4556) ( 2.00 -0.4065) ( 2.00 -0.3441) ( 2.00 -0.2994) ( 2.00 -0.2526) ( 2.00 -0.2431) ( 0.00 0.2858) ( 0.00 0.3258) ( 0.00 0.3618) ( 0.00 0.4047) ( 0.00 0.4425) ( 0.00 0.4849) ( 0.00 0.5247) ( 0.00 0.5943) ( 0.00 0.6087) ( 0.00 0.7377) B.g :1...5 ( 2.00 -0.2283) ( 2.00 -0.1670) ( 2.00 -0.1277) ( 0.00 0.0715) ( 0.00 0.2313) A.u :1...5 ( 2.00 -0.2899) ( 2.00 -0.1741) ( 0.00 0.0129) ( 0.00 0.0545) ( 0.00 0.1417) B.u :6...25 ( 2.00 -0.6845) ( 2.00 -0.6347) ( 2.00 -0.5981) ( 2.00 -0.4725) ( 2.00 -0.3899) ( 2.00 -0.3608) ( 2.00 -0.3493) ( 2.00 -0.3270) ( 2.00 -0.3032) ( 2.00 -0.2660) ( 0.00 0.2883) ( 0.00 0.3321) ( 0.00 0.3594) ( 0.00 0.3746) ( 0.00 0.4239) ( 0.00 0.5082) ( 0.00 0.5478) ( 0.00 0.5693) ( 0.00 0.6605) ( 0.00 0.7554) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000489272459 Orthogonalized Fragments: 0.00064105813736 SCF: 0.00018787739382 Gross Charges per Atom (Z minus electrons) ========================================== -0.0099 -0.0742 -0.0817 -0.0099 -0.0742 0.0805 0.0822 0.0805 -0.0754 -0.1598 0.0759 0.0777 0.0848 -0.0754 0.0777 -0.1598 0.0759 0.0848 -0.0817 0.0822 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.036617 -0.197923 0.023077 2 C 0.534004 0.117187 -0.005167 3 C 0.528030 0.124008 -0.038962 4 C -0.036617 -0.197923 0.023077 5 C 0.534004 0.117187 -0.005167 6 H -0.520021 -0.064984 0.009341 7 H -0.516913 -0.045843 0.039721 8 H -0.520021 -0.064984 0.009341 9 C 0.522640 0.043879 -0.022668 10 C 1.073004 0.358089 -0.133883 11 H -0.529611 -0.140683 0.052903 12 H -0.522458 -0.061560 0.026121 13 H -0.532057 -0.132171 0.049518 14 C 0.522640 0.043879 -0.022668 15 H -0.522458 -0.061560 0.026121 16 C 1.073004 0.358089 -0.133883 17 H -0.529611 -0.140683 0.052903 18 H -0.532057 -0.132171 0.049518 19 C 0.528030 0.124008 -0.038962 20 H -0.516913 -0.045843 0.039721 ============================= G E O M E T R Y U P D A T E *** 1 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.105900 -0.006866 0.000000 2 C 0.026087 0.054340 0.000000 3 C 0.073917 0.071995 0.000000 4 C -0.105900 0.006866 0.000000 5 C -0.026087 -0.054340 0.000000 6 H 0.004222 0.006227 0.000000 7 H -0.000874 0.009542 0.000000 8 H -0.004222 -0.006227 0.000000 9 C -0.000098 0.017912 0.000000 10 C 0.010110 -0.035281 0.000000 11 H -0.012304 0.008573 0.000000 12 H -0.001629 0.009362 0.000000 13 H -0.041223 0.021880 0.000000 14 C 0.000098 -0.017912 0.000000 15 H 0.001629 -0.009362 0.000000 16 C -0.010110 0.035281 0.000000 17 H 0.012304 -0.008573 0.000000 18 H 0.041223 -0.021880 0.000000 19 C -0.073917 -0.071995 0.000000 20 H 0.000874 -0.009542 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.105900 0.000000 0.006866 2 C 0.026087 0.000000 -0.054340 3 C 0.073917 0.000000 -0.071995 4 C -0.105900 0.000000 -0.006866 5 C -0.026087 0.000000 0.054340 6 H 0.004222 0.000000 -0.006227 7 H -0.000874 0.000000 -0.009542 8 H -0.004222 0.000000 0.006227 9 C -0.000098 0.000000 -0.017912 10 C 0.010110 0.000000 0.035281 11 H -0.012304 0.000000 -0.008573 12 H -0.001629 0.000000 -0.009362 13 H -0.041223 0.000000 -0.021880 14 C 0.000098 0.000000 0.017912 15 H 0.001629 0.000000 0.009362 16 C -0.010110 0.000000 -0.035281 17 H 0.012304 0.000000 0.008573 18 H 0.041223 0.000000 0.021880 19 C -0.073917 0.000000 0.071995 20 H 0.000874 0.000000 0.009542 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : 0.00000000 new : -5.14170647 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -5.14170647 0.00100000 YES 1.00000000 gradient max 0.10589636 0.01000000 NO 1.00000000 gradient rms 0.03154463 0.00666667 NO 1.00000000 cart. step max 0.10157528 0.01000000 NO 1.00000000 cart. step rms 0.03853429 0.00666667 NO 1.00000000 prediction dE : -0.01639343 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.337147 1.351266 0.000000 -1.236765 0.715059 0.000000 2 C -2.293808 -1.338129 0.000000 -1.213831 -0.708107 0.000000 3 C 0.009990 -2.670656 0.000000 0.005287 -1.413250 0.000000 4 C 2.337147 -1.351266 0.000000 1.236765 -0.715059 0.000000 5 C 2.293808 1.338129 0.000000 1.213831 0.708107 0.000000 6 H -4.086248 -2.388405 0.000000 -2.162349 -1.263889 0.000000 7 H -0.012454 -4.753046 0.000000 -0.006590 -2.515203 0.000000 8 H 4.086248 2.388405 0.000000 2.162349 1.263889 0.000000 9 C 4.797817 -2.769486 0.000000 2.538895 -1.465549 0.000000 10 C 7.097775 -1.647916 0.000000 3.755981 -0.872040 0.000000 11 H 7.258753 0.421789 0.000000 3.841167 0.223201 0.000000 12 H 4.634041 -4.852593 0.000000 2.452229 -2.567882 0.000000 13 H 8.876986 -2.723576 0.000000 4.697499 -1.441254 0.000000 14 C -4.797817 2.769486 0.000000 -2.538895 1.465549 0.000000 15 H -4.634041 4.852593 0.000000 -2.452229 2.567882 0.000000 16 C -7.097775 1.647916 0.000000 -3.755981 0.872040 0.000000 17 H -7.258753 -0.421789 0.000000 -3.841167 -0.223201 0.000000 18 H -8.876986 2.723576 0.000000 -4.697499 1.441254 0.000000 19 C -0.009990 2.670656 0.000000 -0.005287 1.413250 0.000000 20 H 0.012454 4.753046 0.000000 0.006590 2.515203 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.087025 0.000000 -0.023051 -0.046052 0.000000 -0.012198 1 2 3 2 C -0.043686 0.000000 2.666344 -0.023117 0.000000 1.410968 4 5 6 3 C 2.260113 0.000000 3.998871 1.196000 0.000000 2.116111 7 8 9 4 C 4.587270 0.000000 2.679481 2.427479 0.000000 1.417920 10 11 12 5 C 4.543930 0.000000 -0.009914 2.404544 0.000000 -0.005246 13 14 15 6 H -1.836126 0.000000 3.716620 -0.971636 0.000000 1.966750 16 17 18 7 H 2.237669 0.000000 6.081261 1.184123 0.000000 3.218064 19 20 21 8 H 6.336371 0.000000 -1.060190 3.353063 0.000000 -0.561028 22 23 24 9 C 7.047939 0.000000 4.097701 3.729609 0.000000 2.168410 25 26 27 10 C 9.347898 0.000000 2.976131 4.946694 0.000000 1.574901 28 29 30 11 H 9.508876 0.000000 0.906426 5.031880 0.000000 0.479660 31 32 33 12 H 6.884164 0.000000 6.180808 3.642943 0.000000 3.270743 34 35 36 13 H 11.127109 0.000000 4.051791 5.888212 0.000000 2.144115 37 38 39 14 C -2.547695 0.000000 -1.441271 -1.348182 0.000000 -0.762688 40 41 42 15 H -2.383919 0.000000 -3.524378 -1.261516 0.000000 -1.865021 43 44 45 16 C -4.847653 0.000000 -0.319701 -2.565267 0.000000 -0.169178 46 47 48 17 H -5.008631 0.000000 1.750004 -2.650453 0.000000 0.926062 49 50 51 18 H -6.626864 0.000000 -1.395361 -3.506785 0.000000 -0.738393 52 53 54 19 C 2.240132 0.000000 -1.342441 1.185427 0.000000 -0.710389 55 56 57 20 H 2.262576 0.000000 -3.424831 1.197304 0.000000 -1.812342 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 3.48 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 1610 Points in the Atomic Polyhedra 9763 Points in the Outer Region 2412 ---------------------------------------------------- Total 13785 Sum of Weights 64403.083960 Total nr. of points: 13785 Nr. of blocks: 108 Block length: 128 Nr. of dummy points: 39 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7285) ( 2.00 -0.6405) ( 2.00 -0.5227) ( 2.00 -0.4961) ( 2.00 -0.4494) ( 2.00 -0.4024) ( 2.00 -0.3407) ( 2.00 -0.2987) ( 2.00 -0.2497) ( 2.00 -0.2429) ( 0.00 0.2791) ( 0.00 0.3200) ( 0.00 0.3455) ( 0.00 0.3748) ( 0.00 0.4174) ( 0.00 0.4539) ( 0.00 0.5067) ( 0.00 0.5683) ( 0.00 0.5903) ( 0.00 0.6921) B.g :1...5 ( 2.00 -0.2230) ( 2.00 -0.1629) ( 2.00 -0.1253) ( 0.00 0.0664) ( 0.00 0.2129) A.u :1...5 ( 2.00 -0.2780) ( 2.00 -0.1737) ( 0.00 0.0070) ( 0.00 0.0509) ( 0.00 0.1318) B.u :6...25 ( 2.00 -0.6766) ( 2.00 -0.6260) ( 2.00 -0.5929) ( 2.00 -0.4713) ( 2.00 -0.3826) ( 2.00 -0.3589) ( 2.00 -0.3445) ( 2.00 -0.3236) ( 2.00 -0.3006) ( 2.00 -0.2650) ( 0.00 0.2848) ( 0.00 0.3194) ( 0.00 0.3457) ( 0.00 0.3622) ( 0.00 0.4004) ( 0.00 0.4779) ( 0.00 0.5221) ( 0.00 0.5430) ( 0.00 0.6314) ( 0.00 0.7073) CYCLE 2 SCF test: [PF] Norm= 0.0185323417 Max.El.= 0.0048142063 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.88E-03 imax= 45: 0.42E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7278) ( 2.00 -0.6398) ( 2.00 -0.5222) ( 2.00 -0.4956) ( 2.00 -0.4491) ( 2.00 -0.4018) ( 2.00 -0.3406) ( 2.00 -0.2984) ( 2.00 -0.2491) ( 2.00 -0.2424) ( 0.00 0.2796) B.g :1...4 ( 2.00 -0.2221) ( 2.00 -0.1623) ( 2.00 -0.1247) ( 0.00 0.0671) A.u :1...3 ( 2.00 -0.2772) ( 2.00 -0.1730) ( 0.00 0.0076) B.u :6...16 ( 2.00 -0.6757) ( 2.00 -0.6256) ( 2.00 -0.5923) ( 2.00 -0.4710) ( 2.00 -0.3823) ( 2.00 -0.3586) ( 2.00 -0.3438) ( 2.00 -0.3231) ( 2.00 -0.3001) ( 2.00 -0.2647) ( 0.00 0.2853) CYCLE 3 SCF test: [PF] Norm= 0.0106970879 Max.El.= 0.0036640335 (ij= 19, 26, Symm. 4, Spin 1) d-Pmat mean: 0.15E-02 imax= 59: 0.94E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7264) ( 2.00 -0.6380) ( 2.00 -0.5214) ( 2.00 -0.4947) ( 2.00 -0.4488) ( 2.00 -0.4006) ( 2.00 -0.3403) ( 2.00 -0.2973) ( 2.00 -0.2483) ( 2.00 -0.2419) ( 0.00 0.2802) B.g :1...4 ( 2.00 -0.2204) ( 2.00 -0.1609) ( 2.00 -0.1229) ( 0.00 0.0687) A.u :1...3 ( 2.00 -0.2756) ( 2.00 -0.1711) ( 0.00 0.0092) B.u :6...16 ( 2.00 -0.6740) ( 2.00 -0.6247) ( 2.00 -0.5911) ( 2.00 -0.4704) ( 2.00 -0.3818) ( 2.00 -0.3581) ( 2.00 -0.3425) ( 2.00 -0.3220) ( 2.00 -0.2995) ( 2.00 -0.2641) ( 0.00 0.2862) CYCLE 4 SCF test: [PF] Norm= 0.0107764544 Max.El.= 0.0044658524 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.10E-02 imax= 45: 0.67E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7265) ( 2.00 -0.6387) ( 2.00 -0.5217) ( 2.00 -0.4948) ( 2.00 -0.4489) ( 2.00 -0.4008) ( 2.00 -0.3408) ( 2.00 -0.2978) ( 2.00 -0.2485) ( 2.00 -0.2419) ( 0.00 0.2801) B.g :1...4 ( 2.00 -0.2206) ( 2.00 -0.1610) ( 2.00 -0.1235) ( 0.00 0.0681) A.u :1...3 ( 2.00 -0.2757) ( 2.00 -0.1718) ( 0.00 0.0087) B.u :6...16 ( 2.00 -0.6743) ( 2.00 -0.6248) ( 2.00 -0.5916) ( 2.00 -0.4707) ( 2.00 -0.3821) ( 2.00 -0.3582) ( 2.00 -0.3430) ( 2.00 -0.3221) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2860) CYCLE 5 SCF test: [PF] Norm= 0.0031101798 Max.El.= -0.0008503001 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.30E-03 imax= 50: 0.13E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7267) ( 2.00 -0.6386) ( 2.00 -0.5217) ( 2.00 -0.4949) ( 2.00 -0.4490) ( 2.00 -0.4009) ( 2.00 -0.3407) ( 2.00 -0.2978) ( 2.00 -0.2486) ( 2.00 -0.2420) ( 0.00 0.2800) B.g :1...4 ( 2.00 -0.2207) ( 2.00 -0.1612) ( 2.00 -0.1235) ( 0.00 0.0682) A.u :1...3 ( 2.00 -0.2758) ( 2.00 -0.1717) ( 0.00 0.0087) B.u :6...16 ( 2.00 -0.6743) ( 2.00 -0.6250) ( 2.00 -0.5916) ( 2.00 -0.4707) ( 2.00 -0.3821) ( 2.00 -0.3583) ( 2.00 -0.3430) ( 2.00 -0.3223) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2859) CYCLE 6 SCF test: [PF] Norm= 0.0005588188 Max.El.= -0.0001545159 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.66E-04 imax= 25: 0.20E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7266) ( 2.00 -0.6386) ( 2.00 -0.5217) ( 2.00 -0.4949) ( 2.00 -0.4490) ( 2.00 -0.4009) ( 2.00 -0.3407) ( 2.00 -0.2977) ( 2.00 -0.2486) ( 2.00 -0.2420) ( 0.00 0.2800) B.g :1...4 ( 2.00 -0.2206) ( 2.00 -0.1611) ( 2.00 -0.1235) ( 0.00 0.0682) A.u :1...3 ( 2.00 -0.2758) ( 2.00 -0.1717) ( 0.00 0.0087) B.u :6...16 ( 2.00 -0.6743) ( 2.00 -0.6249) ( 2.00 -0.5916) ( 2.00 -0.4706) ( 2.00 -0.3820) ( 2.00 -0.3583) ( 2.00 -0.3430) ( 2.00 -0.3223) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2859) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0001102251 Max.El.= -0.0000291366 (ij= 20, 24, Symm. 4, Spin 1) orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7266) ( 2.00 -0.6386) ( 2.00 -0.5217) ( 2.00 -0.4949) ( 2.00 -0.4490) ( 2.00 -0.4009) ( 2.00 -0.3407) ( 2.00 -0.2977) ( 2.00 -0.2485) ( 2.00 -0.2420) ( 0.00 0.2800) ( 0.00 0.3211) ( 0.00 0.3466) ( 0.00 0.3758) ( 0.00 0.4173) ( 0.00 0.4546) ( 0.00 0.5081) ( 0.00 0.5699) ( 0.00 0.5917) ( 0.00 0.6935) B.g :1...5 ( 2.00 -0.2206) ( 2.00 -0.1611) ( 2.00 -0.1235) ( 0.00 0.0682) ( 0.00 0.2147) A.u :1...5 ( 2.00 -0.2758) ( 2.00 -0.1717) ( 0.00 0.0087) ( 0.00 0.0526) ( 0.00 0.1337) B.u :6...25 ( 2.00 -0.6743) ( 2.00 -0.6249) ( 2.00 -0.5916) ( 2.00 -0.4706) ( 2.00 -0.3820) ( 2.00 -0.3583) ( 2.00 -0.3430) ( 2.00 -0.3223) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2859) ( 0.00 0.3208) ( 0.00 0.3466) ( 0.00 0.3620) ( 0.00 0.4014) ( 0.00 0.4789) ( 0.00 0.5229) ( 0.00 0.5440) ( 0.00 0.6334) ( 0.00 0.7088) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000488013026 Orthogonalized Fragments: 0.00060215076201 SCF: 0.00019102340582 Gross Charges per Atom (Z minus electrons) ========================================== -0.0064 -0.0763 -0.0795 -0.0064 -0.0763 0.0791 0.0798 0.0791 -0.0768 -0.1540 0.0762 0.0776 0.0803 -0.0768 0.0776 -0.1540 0.0762 0.0803 -0.0795 0.0798 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.029938 -0.189723 0.026519 2 C 0.528140 0.104915 -0.016306 3 C 0.525235 0.113064 -0.047187 4 C -0.029938 -0.189723 0.026519 5 C 0.528140 0.104915 -0.016306 6 H -0.518972 -0.058448 0.017175 7 H -0.516419 -0.041042 0.044705 8 H -0.518972 -0.058448 0.017175 9 C 0.520094 0.040460 -0.025498 10 C 1.067149 0.353589 -0.145836 11 H -0.531524 -0.138672 0.057823 12 H -0.518954 -0.058557 0.029872 13 H -0.524811 -0.125586 0.058733 14 C 0.520094 0.040460 -0.025498 15 H -0.518954 -0.058557 0.029872 16 C 1.067149 0.353589 -0.145836 17 H -0.531524 -0.138672 0.057823 18 H -0.524811 -0.125586 0.058733 19 C 0.525235 0.113064 -0.047187 20 H -0.516419 -0.041042 0.044705 ============================= G E O M E T R Y U P D A T E *** 2 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.032197 -0.003706 0.000000 2 C 0.001135 0.014690 0.000000 3 C 0.021561 0.016424 0.000000 4 C -0.032197 0.003706 0.000000 5 C -0.001135 -0.014690 0.000000 6 H 0.000988 0.003798 0.000000 7 H -0.002188 0.002247 0.000000 8 H -0.000988 -0.003798 0.000000 9 C 0.003372 0.006333 0.000000 10 C -0.008434 0.000348 0.000000 11 H -0.007469 -0.000971 0.000000 12 H -0.001247 -0.000589 0.000000 13 H 0.000721 0.001685 0.000000 14 C -0.003372 -0.006333 0.000000 15 H 0.001247 0.000589 0.000000 16 C 0.008434 -0.000348 0.000000 17 H 0.007469 0.000971 0.000000 18 H -0.000721 -0.001685 0.000000 19 C -0.021561 -0.016424 0.000000 20 H 0.002188 -0.002247 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.032197 0.000000 0.003706 2 C 0.001135 0.000000 -0.014690 3 C 0.021561 0.000000 -0.016424 4 C -0.032197 0.000000 -0.003706 5 C -0.001135 0.000000 0.014690 6 H 0.000988 0.000000 -0.003798 7 H -0.002188 0.000000 -0.002247 8 H -0.000988 0.000000 0.003798 9 C 0.003372 0.000000 -0.006333 10 C -0.008434 0.000000 -0.000348 11 H -0.007469 0.000000 0.000971 12 H -0.001247 0.000000 0.000589 13 H 0.000721 0.000000 -0.001685 14 C -0.003372 0.000000 0.006333 15 H 0.001247 0.000000 -0.000589 16 C 0.008434 0.000000 0.000348 17 H 0.007469 0.000000 -0.000971 18 H -0.000721 0.000000 0.001685 19 C -0.021561 0.000000 0.016424 20 H 0.002188 0.000000 0.002247 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.14170647 new : -5.15951374 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.01780727 0.00100000 NO 0.00346330 gradient max 0.03219530 0.01000000 NO 0.30402650 gradient rms 0.00858685 0.00666667 NO 0.27221261 cart. step max 0.07674971 0.01000000 NO 0.75559435 cart. step rms 0.02132310 0.00666667 NO 0.55335378 prediction dE : -0.00228169 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.379338 1.347668 0.000000 -1.259091 0.713155 0.000000 2 C -2.299554 -1.362607 0.000000 -1.216872 -0.721060 0.000000 3 C 0.023765 -2.682077 0.000000 0.012576 -1.419294 0.000000 4 C 2.379338 -1.347668 0.000000 1.259091 -0.713155 0.000000 5 C 2.299554 1.362607 0.000000 1.216872 0.721060 0.000000 6 H -4.084340 -2.436863 0.000000 -2.161340 -1.289533 0.000000 7 H 0.015275 -4.768369 0.000000 0.008083 -2.523312 0.000000 8 H 4.084340 2.436863 0.000000 2.161340 1.289533 0.000000 9 C 4.842679 -2.776562 0.000000 2.562635 -1.469293 0.000000 10 C 7.169757 -1.691760 0.000000 3.794072 -0.895241 0.000000 11 H 7.403789 0.378256 0.000000 3.917916 0.200165 0.000000 12 H 4.665228 -4.858536 0.000000 2.468732 -2.571027 0.000000 13 H 8.920497 -2.810818 0.000000 4.720524 -1.487421 0.000000 14 C -4.842679 2.776562 0.000000 -2.562635 1.469293 0.000000 15 H -4.665228 4.858536 0.000000 -2.468732 2.571027 0.000000 16 C -7.169757 1.691760 0.000000 -3.794072 0.895241 0.000000 17 H -7.403789 -0.378256 0.000000 -3.917916 -0.200165 0.000000 18 H -8.920497 2.810818 0.000000 -4.720524 1.487421 0.000000 19 C -0.023765 2.682077 0.000000 -0.012576 1.419294 0.000000 20 H -0.015275 4.768369 0.000000 -0.008083 2.523312 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.129215 0.000000 -0.019453 -0.068378 0.000000 -0.010294 1 2 3 2 C -0.049432 0.000000 2.690822 -0.026158 0.000000 1.423922 4 5 6 3 C 2.273887 0.000000 4.010292 1.203289 0.000000 2.122155 7 8 9 4 C 4.629460 0.000000 2.675883 2.449805 0.000000 1.416016 10 11 12 5 C 4.549677 0.000000 -0.034392 2.407585 0.000000 -0.018199 13 14 15 6 H -1.834218 0.000000 3.765078 -0.970626 0.000000 1.992394 16 17 18 7 H 2.265398 0.000000 6.096584 1.198797 0.000000 3.226173 19 20 21 8 H 6.334462 0.000000 -1.108648 3.352053 0.000000 -0.586671 22 23 24 9 C 7.092801 0.000000 4.104777 3.753349 0.000000 2.172154 25 26 27 10 C 9.419880 0.000000 3.019975 4.984786 0.000000 1.598102 28 29 30 11 H 9.653912 0.000000 0.949959 5.108630 0.000000 0.502696 31 32 33 12 H 6.915351 0.000000 6.186751 3.659446 0.000000 3.273888 34 35 36 13 H 11.170619 0.000000 4.139033 5.911237 0.000000 2.190282 37 38 39 14 C -2.592556 0.000000 -1.448347 -1.371922 0.000000 -0.766432 40 41 42 15 H -2.415106 0.000000 -3.530321 -1.278019 0.000000 -1.868165 43 44 45 16 C -4.919635 0.000000 -0.363545 -2.603359 0.000000 -0.192380 46 47 48 17 H -5.153667 0.000000 1.706471 -2.727203 0.000000 0.903026 49 50 51 18 H -6.670374 0.000000 -1.482603 -3.529810 0.000000 -0.784560 52 53 54 19 C 2.226358 0.000000 -1.353862 1.178138 0.000000 -0.716433 55 56 57 20 H 2.234847 0.000000 -3.440154 1.182630 0.000000 -1.820451 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13191 Points in the Outer Region 3062 ---------------------------------------------------- Total 18263 Sum of Weights 71975.510738 Total nr. of points: 18263 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 41 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7220) ( 2.00 -0.6379) ( 2.00 -0.5205) ( 2.00 -0.4938) ( 2.00 -0.4478) ( 2.00 -0.3989) ( 2.00 -0.3413) ( 2.00 -0.2978) ( 2.00 -0.2483) ( 2.00 -0.2421) ( 0.00 0.2775) ( 0.00 0.3198) ( 0.00 0.3409) ( 0.00 0.3670) ( 0.00 0.4092) ( 0.00 0.4475) ( 0.00 0.5002) ( 0.00 0.5593) ( 0.00 0.5867) ( 0.00 0.6786) B.g :1...5 ( 2.00 -0.2194) ( 2.00 -0.1604) ( 2.00 -0.1231) ( 0.00 0.0660) ( 0.00 0.2083) A.u :1...5 ( 2.00 -0.2725) ( 2.00 -0.1718) ( 0.00 0.0057) ( 0.00 0.0512) ( 0.00 0.1302) B.u :6...25 ( 2.00 -0.6722) ( 2.00 -0.6225) ( 2.00 -0.5910) ( 2.00 -0.4705) ( 2.00 -0.3812) ( 2.00 -0.3578) ( 2.00 -0.3417) ( 2.00 -0.3214) ( 2.00 -0.2992) ( 2.00 -0.2650) ( 0.00 0.2848) ( 0.00 0.3166) ( 0.00 0.3427) ( 0.00 0.3619) ( 0.00 0.3901) ( 0.00 0.4681) ( 0.00 0.5141) ( 0.00 0.5384) ( 0.00 0.6224) ( 0.00 0.6929) CYCLE 2 SCF test: [PF] Norm= 0.0113793497 Max.El.= 0.0030087244 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.51E-03 imax= 50: 0.20E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7216) ( 2.00 -0.6376) ( 2.00 -0.5203) ( 2.00 -0.4934) ( 2.00 -0.4476) ( 2.00 -0.3987) ( 2.00 -0.3411) ( 2.00 -0.2977) ( 2.00 -0.2480) ( 2.00 -0.2418) ( 0.00 0.2777) B.g :1...4 ( 2.00 -0.2190) ( 2.00 -0.1601) ( 2.00 -0.1228) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2721) ( 2.00 -0.1716) ( 0.00 0.0060) B.u :6...16 ( 2.00 -0.6718) ( 2.00 -0.6222) ( 2.00 -0.5907) ( 2.00 -0.4704) ( 2.00 -0.3810) ( 2.00 -0.3576) ( 2.00 -0.3414) ( 2.00 -0.3212) ( 2.00 -0.2990) ( 2.00 -0.2648) ( 0.00 0.2850) CYCLE 3 SCF test: [PF] Norm= 0.0065267079 Max.El.= 0.0013009593 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.69E-03 imax= 59: 0.21E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7207) ( 2.00 -0.6369) ( 2.00 -0.5200) ( 2.00 -0.4926) ( 2.00 -0.4473) ( 2.00 -0.3983) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 0.00 0.2783) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1592) ( 2.00 -0.1220) ( 0.00 0.0668) A.u :1...3 ( 2.00 -0.2712) ( 2.00 -0.1709) ( 0.00 0.0067) B.u :6...16 ( 2.00 -0.6709) ( 2.00 -0.6216) ( 2.00 -0.5901) ( 2.00 -0.4703) ( 2.00 -0.3805) ( 2.00 -0.3571) ( 2.00 -0.3408) ( 2.00 -0.3205) ( 2.00 -0.2984) ( 2.00 -0.2645) ( 0.00 0.2854) CYCLE 4 SCF test: [PF] Norm= 0.0035354534 Max.El.= 0.0010761424 (ij= 4, 6, Symm. 2, Spin 1) d-Pmat mean: 0.46E-03 imax= 45: 0.24E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3408) ( 2.00 -0.2975) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2713) ( 2.00 -0.1711) ( 0.00 0.0065) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2646) ( 0.00 0.2853) CYCLE 5 SCF test: [PF] Norm= 0.0021695477 Max.El.= -0.0009574923 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.19E-03 imax= 45: -0.13E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7209) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2781) B.g :1...4 ( 2.00 -0.2184) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2714) ( 2.00 -0.1711) ( 0.00 0.0066) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6218) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3207) ( 2.00 -0.2986) ( 2.00 -0.2646) ( 0.00 0.2853) CYCLE 6 SCF test: [PF] Norm= 0.0003564551 Max.El.= 0.0001135537 (ij= 4, 6, Symm. 2, Spin 1) d-Pmat mean: 0.36E-04 imax= 45: 0.16E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2713) ( 2.00 -0.1710) ( 0.00 0.0066) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2645) ( 0.00 0.2853) CYCLE 7 SCF test: [PF] Norm= 0.0000471503 Max.El.= 0.0000101192 (ij= 7, 22, Symm. 4, Spin 1) d-Pmat mean: 0.59E-05 imax= 20: 0.18E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2713) ( 2.00 -0.1710) ( 0.00 0.0066) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2645) ( 0.00 0.2853) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000179335 Max.El.= 0.0000040429 (ij= 1, 3, Symm. 2, Spin 1) orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) ( 0.00 0.3202) ( 0.00 0.3419) ( 0.00 0.3675) ( 0.00 0.4094) ( 0.00 0.4479) ( 0.00 0.5012) ( 0.00 0.5605) ( 0.00 0.5870) ( 0.00 0.6795) B.g :1...5 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) ( 0.00 0.2094) A.u :1...5 ( 2.00 -0.2713) ( 2.00 -0.1710) ( 0.00 0.0066) ( 0.00 0.0523) ( 0.00 0.1310) B.u :6...25 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2645) ( 0.00 0.2853) ( 0.00 0.3176) ( 0.00 0.3435) ( 0.00 0.3617) ( 0.00 0.3909) ( 0.00 0.4691) ( 0.00 0.5146) ( 0.00 0.5387) ( 0.00 0.6234) ( 0.00 0.6938) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000489625748 Orthogonalized Fragments: 0.00059100840495 SCF: 0.00019230945016 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0768 -0.0788 -0.0055 -0.0768 0.0787 0.0790 0.0787 -0.0775 -0.1532 0.0759 0.0780 0.0803 -0.0775 0.0780 -0.1532 0.0759 0.0803 -0.0788 0.0790 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028098 -0.186717 0.027594 2 C 0.526021 0.101598 -0.021185 3 C 0.524329 0.108595 -0.049021 4 C -0.028098 -0.186717 0.027594 5 C 0.526021 0.101598 -0.021185 6 H -0.518082 -0.056249 0.020679 7 H -0.516502 -0.039730 0.045208 8 H -0.518082 -0.056249 0.020679 9 C 0.520804 0.037279 -0.026796 10 C 1.066324 0.350146 -0.152336 11 H -0.530210 -0.135606 0.061507 12 H -0.518792 -0.055302 0.032998 13 H -0.525794 -0.124015 0.061353 14 C 0.520804 0.037279 -0.026796 15 H -0.518792 -0.055302 0.032998 16 C 1.066324 0.350146 -0.152336 17 H -0.530210 -0.135606 0.061507 18 H -0.525794 -0.124015 0.061353 19 C 0.524329 0.108595 -0.049021 20 H -0.516502 -0.039730 0.045208 ============================= G E O M E T R Y U P D A T E *** 3 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.008742 0.000639 0.000000 2 C -0.001561 0.002680 0.000000 3 C 0.005690 0.001802 0.000000 4 C -0.008742 -0.000639 0.000000 5 C 0.001561 -0.002680 0.000000 6 H -0.001089 0.001383 0.000000 7 H -0.001648 -0.000181 0.000000 8 H 0.001089 -0.001383 0.000000 9 C 0.001664 -0.001722 0.000000 10 C -0.000636 -0.003099 0.000000 11 H -0.002708 0.003453 0.000000 12 H -0.000435 -0.000373 0.000000 13 H -0.000043 0.002974 0.000000 14 C -0.001664 0.001722 0.000000 15 H 0.000435 0.000373 0.000000 16 C 0.000636 0.003099 0.000000 17 H 0.002708 -0.003453 0.000000 18 H 0.000043 -0.002974 0.000000 19 C -0.005690 -0.001802 0.000000 20 H 0.001648 0.000181 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.008742 0.000000 -0.000639 2 C -0.001561 0.000000 -0.002680 3 C 0.005690 0.000000 -0.001802 4 C -0.008742 0.000000 0.000639 5 C 0.001561 0.000000 0.002680 6 H -0.001089 0.000000 -0.001383 7 H -0.001648 0.000000 0.000181 8 H 0.001089 0.000000 0.001383 9 C 0.001664 0.000000 0.001722 10 C -0.000636 0.000000 0.003099 11 H -0.002708 0.000000 -0.003453 12 H -0.000435 0.000000 0.000373 13 H -0.000043 0.000000 -0.002974 14 C -0.001664 0.000000 -0.001722 15 H 0.000435 0.000000 -0.000373 16 C 0.000636 0.000000 -0.003099 17 H 0.002708 0.000000 0.003453 18 H 0.000043 0.000000 0.002974 19 C -0.005690 0.000000 0.001802 20 H 0.001648 0.000000 -0.000181 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.15951374 new : -5.16209498 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00258124 0.00100000 NO 0.14495407 gradient max 0.00874090 0.01000000 YES 0.27149629 gradient rms 0.00239515 0.00666667 YES 0.27893270 cart. step max 0.04485509 0.01000000 NO 0.58443335 cart. step rms 0.01418250 0.00666667 NO 0.66512389 prediction dE : -0.00055287 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.397439 1.332382 0.000000 -1.268670 0.705066 0.000000 2 C -2.295618 -1.381200 0.000000 -1.214789 -0.730900 0.000000 3 C 0.040015 -2.680368 0.000000 0.021175 -1.418390 0.000000 4 C 2.397439 -1.332382 0.000000 1.268670 -0.705066 0.000000 5 C 2.295618 1.381200 0.000000 1.214789 0.730900 0.000000 6 H -4.070600 -2.473328 0.000000 -2.154069 -1.308829 0.000000 7 H 0.051913 -4.766864 0.000000 0.027471 -2.522516 0.000000 8 H 4.070600 2.473328 0.000000 2.154069 1.308829 0.000000 9 C 4.854372 -2.768297 0.000000 2.568823 -1.464920 0.000000 10 C 7.201209 -1.722834 0.000000 3.810716 -0.911684 0.000000 11 H 7.488553 0.339045 0.000000 3.962772 0.179415 0.000000 12 H 4.659184 -4.848922 0.000000 2.465534 -2.565939 0.000000 13 H 8.923292 -2.891300 0.000000 4.722003 -1.530010 0.000000 14 C -4.854372 2.768297 0.000000 -2.568823 1.464920 0.000000 15 H -4.659184 4.848922 0.000000 -2.465534 2.565939 0.000000 16 C -7.201209 1.722834 0.000000 -3.810716 0.911684 0.000000 17 H -7.488553 -0.339045 0.000000 -3.962772 -0.179415 0.000000 18 H -8.923292 2.891300 0.000000 -4.722003 1.530010 0.000000 19 C -0.040015 2.680368 0.000000 -0.021175 1.418390 0.000000 20 H -0.051913 4.766864 0.000000 -0.027471 2.522516 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.147317 0.000000 -0.004167 -0.077957 0.000000 -0.002205 1 2 3 2 C -0.045496 0.000000 2.709415 -0.024075 0.000000 1.433761 4 5 6 3 C 2.290137 0.000000 4.008583 1.211888 0.000000 2.121251 7 8 9 4 C 4.647562 0.000000 2.660596 2.459384 0.000000 1.407927 10 11 12 5 C 4.545741 0.000000 -0.052985 2.405502 0.000000 -0.028038 13 14 15 6 H -1.820478 0.000000 3.801543 -0.963355 0.000000 2.011690 16 17 18 7 H 2.302035 0.000000 6.095079 1.218185 0.000000 3.225377 19 20 21 8 H 6.320722 0.000000 -1.145113 3.344782 0.000000 -0.605968 22 23 24 9 C 7.104495 0.000000 4.096512 3.759537 0.000000 2.167781 25 26 27 10 C 9.451331 0.000000 3.051049 5.001429 0.000000 1.614545 28 29 30 11 H 9.738675 0.000000 0.989170 5.153485 0.000000 0.523446 31 32 33 12 H 6.909306 0.000000 6.177137 3.656248 0.000000 3.268800 34 35 36 13 H 11.173415 0.000000 4.219515 5.912716 0.000000 2.232871 37 38 39 14 C -2.604250 0.000000 -1.440082 -1.378110 0.000000 -0.762059 40 41 42 15 H -2.409062 0.000000 -3.520707 -1.274821 0.000000 -1.863078 43 44 45 16 C -4.951087 0.000000 -0.394619 -2.620002 0.000000 -0.208823 46 47 48 17 H -5.238431 0.000000 1.667260 -2.772058 0.000000 0.882276 49 50 51 18 H -6.673170 0.000000 -1.563085 -3.531289 0.000000 -0.827149 52 53 54 19 C 2.210107 0.000000 -1.352153 1.169539 0.000000 -0.715529 55 56 57 20 H 2.198209 0.000000 -3.438649 1.163242 0.000000 -1.819655 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13164 Points in the Outer Region 3062 ---------------------------------------------------- Total 18236 Sum of Weights 71965.791505 Total nr. of points: 18236 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 68 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7202) ( 2.00 -0.6374) ( 2.00 -0.5203) ( 2.00 -0.4928) ( 2.00 -0.4475) ( 2.00 -0.3979) ( 2.00 -0.3410) ( 2.00 -0.2978) ( 2.00 -0.2476) ( 2.00 -0.2418) ( 0.00 0.2771) ( 0.00 0.3213) ( 0.00 0.3408) ( 0.00 0.3657) ( 0.00 0.4056) ( 0.00 0.4472) ( 0.00 0.4988) ( 0.00 0.5563) ( 0.00 0.5880) ( 0.00 0.6763) B.g :1...5 ( 2.00 -0.2184) ( 2.00 -0.1596) ( 2.00 -0.1225) ( 0.00 0.0661) ( 0.00 0.2080) A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1714) ( 0.00 0.0053) ( 0.00 0.0518) ( 0.00 0.1305) B.u :6...25 ( 2.00 -0.6709) ( 2.00 -0.6216) ( 2.00 -0.5908) ( 2.00 -0.4700) ( 2.00 -0.3807) ( 2.00 -0.3572) ( 2.00 -0.3416) ( 2.00 -0.3208) ( 2.00 -0.2983) ( 2.00 -0.2650) ( 0.00 0.2858) ( 0.00 0.3165) ( 0.00 0.3432) ( 0.00 0.3628) ( 0.00 0.3858) ( 0.00 0.4654) ( 0.00 0.5130) ( 0.00 0.5389) ( 0.00 0.6201) ( 0.00 0.6909) CYCLE 2 SCF test: [PF] Norm= 0.0110766537 Max.El.= 0.0029365359 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.57E-03 imax= 45: -0.21E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7201) ( 2.00 -0.6372) ( 2.00 -0.5203) ( 2.00 -0.4928) ( 2.00 -0.4474) ( 2.00 -0.3979) ( 2.00 -0.3408) ( 2.00 -0.2976) ( 2.00 -0.2475) ( 2.00 -0.2417) ( 0.00 0.2772) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1596) ( 2.00 -0.1223) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2710) ( 2.00 -0.1713) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6708) ( 2.00 -0.6216) ( 2.00 -0.5906) ( 2.00 -0.4699) ( 2.00 -0.3806) ( 2.00 -0.3571) ( 2.00 -0.3413) ( 2.00 -0.3208) ( 2.00 -0.2983) ( 2.00 -0.2649) ( 0.00 0.2858) CYCLE 3 SCF test: [PF] Norm= 0.0057574922 Max.El.= 0.0013501712 (ij= 19, 26, Symm. 4, Spin 1) d-Pmat mean: 0.80E-03 imax= 39: -0.22E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7195) ( 2.00 -0.6368) ( 2.00 -0.5200) ( 2.00 -0.4920) ( 2.00 -0.4470) ( 2.00 -0.3975) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2469) ( 2.00 -0.2413) ( 0.00 0.2777) B.g :1...4 ( 2.00 -0.2178) ( 2.00 -0.1589) ( 2.00 -0.1218) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2703) ( 2.00 -0.1709) ( 0.00 0.0059) B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6210) ( 2.00 -0.5903) ( 2.00 -0.4698) ( 2.00 -0.3803) ( 2.00 -0.3566) ( 2.00 -0.3407) ( 2.00 -0.3202) ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2861) CYCLE 4 SCF test: [PF] Norm= 0.0047512385 Max.El.= -0.0020238308 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.54E-03 imax= 45: -0.37E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5202) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2416) ( 0.00 0.2774) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) B.u :6...16 ( 2.00 -0.6704) ( 2.00 -0.6213) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) CYCLE 5 SCF test: [PF] Norm= 0.0026631147 Max.El.= 0.0009603514 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.25E-03 imax= 45: 0.12E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5201) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2415) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1592) ( 2.00 -0.1220) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6213) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) CYCLE 6 SCF test: [PF] Norm= 0.0001403469 Max.El.= -0.0000392132 (ij= 12, 23, Symm. 4, Spin 1) d-Pmat mean: 0.17E-04 imax= 57: 0.65E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5201) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2415) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6212) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000210248 Max.El.= -0.0000070800 (ij= 20, 24, Symm. 4, Spin 1) orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5201) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2415) ( 0.00 0.2775) ( 0.00 0.3215) ( 0.00 0.3417) ( 0.00 0.3658) ( 0.00 0.4058) ( 0.00 0.4472) ( 0.00 0.4994) ( 0.00 0.5571) ( 0.00 0.5882) ( 0.00 0.6768) B.g :1...5 ( 2.00 -0.2180) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0665) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) ( 0.00 0.0523) ( 0.00 0.1308) B.u :6...25 ( 2.00 -0.6703) ( 2.00 -0.6212) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) ( 0.00 0.3170) ( 0.00 0.3439) ( 0.00 0.3624) ( 0.00 0.3866) ( 0.00 0.4660) ( 0.00 0.5132) ( 0.00 0.5391) ( 0.00 0.6207) ( 0.00 0.6912) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000490570277 Orthogonalized Fragments: 0.00058935939186 SCF: 0.00019268291368 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0772 -0.0783 -0.0054 -0.0772 0.0789 0.0787 0.0789 -0.0776 -0.1532 0.0763 0.0778 0.0800 -0.0776 0.0778 -0.1532 0.0763 0.0800 -0.0783 0.0787 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027808 -0.185898 0.027934 2 C 0.525469 0.101087 -0.023491 3 C 0.524615 0.107255 -0.047928 4 C -0.027808 -0.185898 0.027934 5 C 0.525469 0.101087 -0.023491 6 H -0.517599 -0.054882 0.023065 7 H -0.516926 -0.039775 0.043928 8 H -0.517599 -0.054882 0.023065 9 C 0.521317 0.035954 -0.028082 10 C 1.065848 0.349362 -0.153697 11 H -0.529750 -0.136165 0.061892 12 H -0.519477 -0.053876 0.034588 13 H -0.525690 -0.123062 0.061791 14 C 0.521317 0.035954 -0.028082 15 H -0.519477 -0.053876 0.034588 16 C 1.065848 0.349362 -0.153697 17 H -0.529750 -0.136165 0.061892 18 H -0.525690 -0.123062 0.061791 19 C 0.524615 0.107255 -0.047928 20 H -0.516926 -0.039775 0.043928 ============================= G E O M E T R Y U P D A T E *** 4 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001362 0.001094 0.000000 2 C -0.000691 -0.000160 0.000000 3 C 0.000846 -0.000637 0.000000 4 C -0.001362 -0.001094 0.000000 5 C 0.000691 0.000160 0.000000 6 H -0.000797 0.000701 0.000000 7 H -0.000956 -0.000244 0.000000 8 H 0.000797 -0.000701 0.000000 9 C 0.000214 -0.001504 0.000000 10 C -0.000435 -0.000439 0.000000 11 H -0.001569 0.001947 0.000000 12 H -0.000125 -0.000412 0.000000 13 H 0.001345 0.000676 0.000000 14 C -0.000214 0.001504 0.000000 15 H 0.000125 0.000412 0.000000 16 C 0.000435 0.000439 0.000000 17 H 0.001569 -0.001947 0.000000 18 H -0.001345 -0.000676 0.000000 19 C -0.000846 0.000637 0.000000 20 H 0.000956 0.000244 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.001362 0.000000 -0.001094 2 C -0.000691 0.000000 0.000160 3 C 0.000846 0.000000 0.000637 4 C -0.001362 0.000000 0.001094 5 C 0.000691 0.000000 -0.000160 6 H -0.000797 0.000000 -0.000701 7 H -0.000956 0.000000 0.000244 8 H 0.000797 0.000000 0.000701 9 C 0.000214 0.000000 0.001504 10 C -0.000435 0.000000 0.000439 11 H -0.001569 0.000000 -0.001947 12 H -0.000125 0.000000 0.000412 13 H 0.001345 0.000000 -0.000676 14 C -0.000214 0.000000 -0.001504 15 H 0.000125 0.000000 -0.000412 16 C 0.000435 0.000000 -0.000439 17 H 0.001569 0.000000 0.001947 18 H -0.001345 0.000000 0.000676 19 C -0.000846 0.000000 -0.000637 20 H 0.000956 0.000000 -0.000244 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.16209498 new : -5.16267481 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00057983 0.00100000 YES 0.22463380 gradient max 0.00195293 0.01000000 YES 0.22342404 gradient rms 0.00077824 0.00666667 YES 0.32492425 cart. step max 0.02886127 0.01000000 NO 0.64343365 cart. step rms 0.00945002 0.00666667 NO 0.66631564 prediction dE : -0.00019028 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.405714 1.319372 0.000000 -1.273049 0.698181 0.000000 2 C -2.291814 -1.393471 0.000000 -1.212776 -0.737393 0.000000 3 C 0.051814 -2.677041 0.000000 0.027419 -1.416629 0.000000 4 C 2.405714 -1.319372 0.000000 1.273049 -0.698181 0.000000 5 C 2.291814 1.393471 0.000000 1.212776 0.737393 0.000000 6 H -4.059592 -2.497584 0.000000 -2.148243 -1.321664 0.000000 7 H 0.079657 -4.763357 0.000000 0.042153 -2.520660 0.000000 8 H 4.059592 2.497584 0.000000 2.148243 1.321664 0.000000 9 C 4.857310 -2.759785 0.000000 2.570378 -1.460415 0.000000 10 C 7.217005 -1.743026 0.000000 3.819074 -0.922369 0.000000 11 H 7.543093 0.312475 0.000000 3.991633 0.165354 0.000000 12 H 4.648583 -4.839001 0.000000 2.459924 -2.560689 0.000000 13 H 8.916302 -2.944629 0.000000 4.718304 -1.558230 0.000000 14 C -4.857310 2.759785 0.000000 -2.570378 1.460415 0.000000 15 H -4.648583 4.839001 0.000000 -2.459924 2.560689 0.000000 16 C -7.217005 1.743026 0.000000 -3.819074 0.922369 0.000000 17 H -7.543093 -0.312475 0.000000 -3.991633 -0.165354 0.000000 18 H -8.916302 2.944629 0.000000 -4.718304 1.558230 0.000000 19 C -0.051814 2.677041 0.000000 -0.027419 1.416629 0.000000 20 H -0.079657 4.763357 0.000000 -0.042153 2.520660 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.155592 0.000000 0.008843 -0.082336 0.000000 0.004680 1 2 3 2 C -0.041691 0.000000 2.721686 -0.022062 0.000000 1.440254 4 5 6 3 C 2.301936 0.000000 4.005256 1.218132 0.000000 2.119490 7 8 9 4 C 4.655836 0.000000 2.647587 2.463763 0.000000 1.401043 10 11 12 5 C 4.541936 0.000000 -0.065256 2.403489 0.000000 -0.034532 13 14 15 6 H -1.809469 0.000000 3.825799 -0.957530 0.000000 2.024526 16 17 18 7 H 2.329780 0.000000 6.091572 1.232866 0.000000 3.223521 19 20 21 8 H 6.309714 0.000000 -1.169369 3.338957 0.000000 -0.618803 22 23 24 9 C 7.107432 0.000000 4.088000 3.761091 0.000000 2.163276 25 26 27 10 C 9.467127 0.000000 3.071241 5.009788 0.000000 1.625231 28 29 30 11 H 9.793215 0.000000 1.015740 5.182346 0.000000 0.537507 31 32 33 12 H 6.898705 0.000000 6.167216 3.650638 0.000000 3.263550 34 35 36 13 H 11.166425 0.000000 4.272844 5.909017 0.000000 2.261092 37 38 39 14 C -2.607188 0.000000 -1.431570 -1.379664 0.000000 -0.757554 40 41 42 15 H -2.398461 0.000000 -3.510786 -1.269211 0.000000 -1.857828 43 44 45 16 C -4.966882 0.000000 -0.414811 -2.628361 0.000000 -0.219508 46 47 48 17 H -5.292970 0.000000 1.640690 -2.800919 0.000000 0.868215 49 50 51 18 H -6.666180 0.000000 -1.616414 -3.527590 0.000000 -0.855369 52 53 54 19 C 2.198309 0.000000 -1.348826 1.163295 0.000000 -0.713768 55 56 57 20 H 2.170465 0.000000 -3.435142 1.148561 0.000000 -1.817799 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13204 Points in the Outer Region 3062 ---------------------------------------------------- Total 18276 Sum of Weights 71965.411648 Total nr. of points: 18276 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 28 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7200) ( 2.00 -0.6372) ( 2.00 -0.5205) ( 2.00 -0.4927) ( 2.00 -0.4475) ( 2.00 -0.3975) ( 2.00 -0.3409) ( 2.00 -0.2976) ( 2.00 -0.2474) ( 2.00 -0.2419) ( 0.00 0.2770) ( 0.00 0.3225) ( 0.00 0.3418) ( 0.00 0.3655) ( 0.00 0.4043) ( 0.00 0.4476) ( 0.00 0.4982) ( 0.00 0.5550) ( 0.00 0.5898) ( 0.00 0.6763) B.g :1...5 ( 2.00 -0.2183) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0663) ( 0.00 0.2081) A.u :1...5 ( 2.00 -0.2709) ( 2.00 -0.1713) ( 0.00 0.0052) ( 0.00 0.0520) ( 0.00 0.1308) B.u :6...25 ( 2.00 -0.6706) ( 2.00 -0.6215) ( 2.00 -0.5911) ( 2.00 -0.4696) ( 2.00 -0.3807) ( 2.00 -0.3570) ( 2.00 -0.3416) ( 2.00 -0.3208) ( 2.00 -0.2981) ( 2.00 -0.2649) ( 0.00 0.2864) ( 0.00 0.3167) ( 0.00 0.3443) ( 0.00 0.3636) ( 0.00 0.3838) ( 0.00 0.4647) ( 0.00 0.5130) ( 0.00 0.5400) ( 0.00 0.6196) ( 0.00 0.6911) CYCLE 2 SCF test: [PF] Norm= 0.0078888295 Max.El.= 0.0020964976 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.41E-03 imax= 45: -0.17E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6371) ( 2.00 -0.5205) ( 2.00 -0.4926) ( 2.00 -0.4475) ( 2.00 -0.3975) ( 2.00 -0.3408) ( 2.00 -0.2975) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0664) A.u :1...3 ( 2.00 -0.2709) ( 2.00 -0.1712) ( 0.00 0.0053) B.u :6...16 ( 2.00 -0.6705) ( 2.00 -0.6215) ( 2.00 -0.5910) ( 2.00 -0.4696) ( 2.00 -0.3806) ( 2.00 -0.3569) ( 2.00 -0.3415) ( 2.00 -0.3208) ( 2.00 -0.2980) ( 2.00 -0.2648) ( 0.00 0.2864) CYCLE 3 SCF test: [PF] Norm= 0.0039905394 Max.El.= 0.0008705923 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.55E-03 imax= 39: -0.16E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7196) ( 2.00 -0.6368) ( 2.00 -0.5203) ( 2.00 -0.4921) ( 2.00 -0.4472) ( 2.00 -0.3972) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2469) ( 2.00 -0.2416) ( 0.00 0.2773) B.g :1...4 ( 2.00 -0.2179) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2705) ( 2.00 -0.1709) ( 0.00 0.0056) B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6211) ( 2.00 -0.5907) ( 2.00 -0.4695) ( 2.00 -0.3804) ( 2.00 -0.3566) ( 2.00 -0.3411) ( 2.00 -0.3204) ( 2.00 -0.2978) ( 2.00 -0.2647) ( 0.00 0.2866) CYCLE 4 SCF test: [PF] Norm= 0.0032959929 Max.El.= -0.0014004799 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.39E-03 imax= 45: -0.25E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5205) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2418) ( 0.00 0.2771) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2865) CYCLE 5 SCF test: [PF] Norm= 0.0018446848 Max.El.= 0.0006459767 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.18E-03 imax= 35: 0.83E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5204) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2417) ( 0.00 0.2772) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2866) CYCLE 6 SCF test: [PF] Norm= 0.0000940259 Max.El.= -0.0000265299 (ij= 16, 25, Symm. 4, Spin 1) d-Pmat mean: 0.12E-04 imax= 55: 0.46E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5204) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2417) ( 0.00 0.2772) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2866) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000150953 Max.El.= -0.0000049265 (ij= 20, 24, Symm. 4, Spin 1) orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5204) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2417) ( 0.00 0.2772) ( 0.00 0.3226) ( 0.00 0.3425) ( 0.00 0.3656) ( 0.00 0.4045) ( 0.00 0.4477) ( 0.00 0.4986) ( 0.00 0.5555) ( 0.00 0.5899) ( 0.00 0.6766) B.g :1...5 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.1310) B.u :6...25 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2866) ( 0.00 0.3170) ( 0.00 0.3448) ( 0.00 0.3633) ( 0.00 0.3844) ( 0.00 0.4651) ( 0.00 0.5131) ( 0.00 0.5401) ( 0.00 0.6200) ( 0.00 0.6912) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491189810 Orthogonalized Fragments: 0.00058954247761 SCF: 0.00019279094184 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0774 -0.0779 -0.0054 -0.0774 0.0792 0.0785 0.0792 -0.0776 -0.1534 0.0765 0.0776 0.0800 -0.0776 0.0776 -0.1534 0.0765 0.0800 -0.0779 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027849 -0.185712 0.028136 2 C 0.525279 0.101242 -0.024698 3 C 0.524943 0.106875 -0.046797 4 C -0.027849 -0.185712 0.028136 5 C 0.525279 0.101242 -0.024698 6 H -0.517162 -0.054132 0.024434 7 H -0.517219 -0.040046 0.042803 8 H -0.517162 -0.054132 0.024434 9 C 0.521810 0.035080 -0.028558 10 C 1.065764 0.348741 -0.154915 11 H -0.529435 -0.136417 0.062283 12 H -0.520104 -0.053054 0.035417 13 H -0.526025 -0.122577 0.061894 14 C 0.521810 0.035080 -0.028558 15 H -0.520104 -0.053054 0.035417 16 C 1.065764 0.348741 -0.154915 17 H -0.529435 -0.136417 0.062283 18 H -0.526025 -0.122577 0.061894 19 C 0.524943 0.106875 -0.046797 20 H -0.517219 -0.040046 0.042803 ============================= G E O M E T R Y U P D A T E *** 5 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000641 0.000621 0.000000 2 C -0.000061 -0.000376 0.000000 3 C -0.000492 -0.000392 0.000000 4 C 0.000641 -0.000621 0.000000 5 C 0.000061 0.000376 0.000000 6 H -0.000439 0.000329 0.000000 7 H -0.000439 -0.000199 0.000000 8 H 0.000439 -0.000329 0.000000 9 C -0.000750 -0.000676 0.000000 10 C -0.000066 0.000006 0.000000 11 H -0.000741 0.001230 0.000000 12 H -0.000023 -0.000250 0.000000 13 H 0.000938 -0.000003 0.000000 14 C 0.000750 0.000676 0.000000 15 H 0.000023 0.000250 0.000000 16 C 0.000066 -0.000006 0.000000 17 H 0.000741 -0.001230 0.000000 18 H -0.000938 0.000003 0.000000 19 C 0.000492 0.000392 0.000000 20 H 0.000439 0.000199 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C -0.000641 0.000000 -0.000621 2 C -0.000061 0.000000 0.000376 3 C -0.000492 0.000000 0.000392 4 C 0.000641 0.000000 0.000621 5 C 0.000061 0.000000 -0.000376 6 H -0.000439 0.000000 -0.000329 7 H -0.000439 0.000000 0.000199 8 H 0.000439 0.000000 0.000329 9 C -0.000750 0.000000 0.000676 10 C -0.000066 0.000000 -0.000006 11 H -0.000741 0.000000 -0.001230 12 H -0.000023 0.000000 0.000250 13 H 0.000938 0.000000 0.000003 14 C 0.000750 0.000000 -0.000676 15 H 0.000023 0.000000 -0.000250 16 C 0.000066 0.000000 0.000006 17 H 0.000741 0.000000 0.001230 18 H -0.000938 0.000000 -0.000003 19 C 0.000492 0.000000 -0.000392 20 H 0.000439 0.000000 -0.000199 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.16267481 new : -5.16288432 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00020951 0.00100000 YES 0.36132414 gradient max 0.00123411 0.01000000 YES 0.63192554 gradient rms 0.00044334 0.00666667 YES 0.56967304 cart. step max 0.01385865 0.01000000 NO 0.48018145 cart. step rms 0.00462855 0.00666667 YES 0.48979253 prediction dE : -0.00004520 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.408986 1.312659 0.000000 -1.274781 0.694629 0.000000 2 C -2.289565 -1.399380 0.000000 -1.211585 -0.740520 0.000000 3 C 0.058052 -2.675233 0.000000 0.030720 -1.415672 0.000000 4 C 2.408986 -1.312659 0.000000 1.274781 -0.694629 0.000000 5 C 2.289565 1.399380 0.000000 1.211585 0.740520 0.000000 6 H -4.053553 -2.509462 0.000000 -2.145048 -1.327950 0.000000 7 H 0.093989 -4.761269 0.000000 0.049737 -2.519555 0.000000 8 H 4.053553 2.509462 0.000000 2.145048 1.327950 0.000000 9 C 4.858480 -2.755381 0.000000 2.570997 -1.458085 0.000000 10 C 7.224004 -1.752993 0.000000 3.822778 -0.927644 0.000000 11 H 7.569282 0.298510 0.000000 4.005491 0.157965 0.000000 12 H 4.642889 -4.833775 0.000000 2.456911 -2.557924 0.000000 13 H 8.911652 -2.969899 0.000000 4.715843 -1.571603 0.000000 14 C -4.858480 2.755381 0.000000 -2.570997 1.458085 0.000000 15 H -4.642889 4.833775 0.000000 -2.456911 2.557924 0.000000 16 C -7.224004 1.752993 0.000000 -3.822778 0.927644 0.000000 17 H -7.569282 -0.298510 0.000000 -4.005491 -0.157965 0.000000 18 H -8.911652 2.969899 0.000000 -4.715843 1.571603 0.000000 19 C -0.058052 2.675233 0.000000 -0.030720 1.415672 0.000000 20 H -0.093989 4.761269 0.000000 -0.049737 2.519555 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.158864 0.000000 0.015556 -0.084067 0.000000 0.008232 1 2 3 2 C -0.039442 0.000000 2.727595 -0.020872 0.000000 1.443381 4 5 6 3 C 2.308174 0.000000 4.003448 1.221433 0.000000 2.118533 7 8 9 4 C 4.659108 0.000000 2.640874 2.465494 0.000000 1.397490 10 11 12 5 C 4.539687 0.000000 -0.071165 2.402299 0.000000 -0.037659 13 14 15 6 H -1.803431 0.000000 3.837677 -0.954335 0.000000 2.030811 16 17 18 7 H 2.344111 0.000000 6.089484 1.240450 0.000000 3.222416 19 20 21 8 H 6.303676 0.000000 -1.181247 3.335762 0.000000 -0.625089 22 23 24 9 C 7.108603 0.000000 4.083596 3.761710 0.000000 2.160946 25 26 27 10 C 9.474126 0.000000 3.081208 5.013492 0.000000 1.630505 28 29 30 11 H 9.819404 0.000000 1.029705 5.196205 0.000000 0.544897 31 32 33 12 H 6.893011 0.000000 6.161990 3.647624 0.000000 3.260785 34 35 36 13 H 11.161775 0.000000 4.298114 5.906557 0.000000 2.274464 37 38 39 14 C -2.608358 0.000000 -1.427166 -1.380283 0.000000 -0.755224 40 41 42 15 H -2.392766 0.000000 -3.505560 -1.266197 0.000000 -1.855063 43 44 45 16 C -4.973881 0.000000 -0.424778 -2.632065 0.000000 -0.224783 46 47 48 17 H -5.319160 0.000000 1.626725 -2.814778 0.000000 0.860826 49 50 51 18 H -6.661530 0.000000 -1.641684 -3.525130 0.000000 -0.868742 52 53 54 19 C 2.192071 0.000000 -1.347018 1.159994 0.000000 -0.712811 55 56 57 20 H 2.156134 0.000000 -3.433054 1.140977 0.000000 -1.816694 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13180 Points in the Outer Region 3062 ---------------------------------------------------- Total 18252 Sum of Weights 71967.950463 Total nr. of points: 18252 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 52 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7200) ( 2.00 -0.6371) ( 2.00 -0.5206) ( 2.00 -0.4925) ( 2.00 -0.4475) ( 2.00 -0.3973) ( 2.00 -0.3408) ( 2.00 -0.2974) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 0.00 0.2769) ( 0.00 0.3232) ( 0.00 0.3427) ( 0.00 0.3657) ( 0.00 0.4041) ( 0.00 0.4480) ( 0.00 0.4982) ( 0.00 0.5547) ( 0.00 0.5908) ( 0.00 0.6767) B.g :1...5 ( 2.00 -0.2182) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0666) ( 0.00 0.2083) A.u :1...5 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.1311) B.u :6...25 ( 2.00 -0.6704) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3568) ( 2.00 -0.3416) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2868) ( 0.00 0.3168) ( 0.00 0.3452) ( 0.00 0.3640) ( 0.00 0.3834) ( 0.00 0.4648) ( 0.00 0.5131) ( 0.00 0.5407) ( 0.00 0.6198) ( 0.00 0.6914) CYCLE 2 SCF test: [PF] Norm= 0.0039045766 Max.El.= 0.0010534119 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.21E-03 imax= 35: -0.82E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6370) ( 2.00 -0.5206) ( 2.00 -0.4925) ( 2.00 -0.4475) ( 2.00 -0.3973) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3568) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2868) CYCLE 3 SCF test: [PF] Norm= 0.0019688687 Max.El.= 0.0004378282 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.27E-03 imax= 39: -0.76E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4923) ( 2.00 -0.4474) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2418) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6213) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3413) ( 2.00 -0.3206) ( 2.00 -0.2978) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 4 SCF test: [PF] Norm= 0.0016112159 Max.El.= -0.0006809923 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.19E-03 imax= 45: -0.12E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 5 SCF test: [PF] Norm= 0.0009176603 Max.El.= 0.0003253172 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.87E-04 imax= 45: 0.42E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3206) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 6 SCF test: [PF] Norm= 0.0000420799 Max.El.= -0.0000111317 (ij= 4, 6, Symm. 2, Spin 1) d-Pmat mean: 0.54E-05 imax= 57: 0.20E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3206) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000061306 Max.El.= -0.0000016730 (ij= 20, 24, Symm. 4, Spin 1) orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2770) ( 0.00 0.3232) ( 0.00 0.3430) ( 0.00 0.3657) ( 0.00 0.4041) ( 0.00 0.4480) ( 0.00 0.4984) ( 0.00 0.5549) ( 0.00 0.5908) ( 0.00 0.6768) B.g :1...5 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.1311) B.u :6...25 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3206) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) ( 0.00 0.3169) ( 0.00 0.3455) ( 0.00 0.3638) ( 0.00 0.3837) ( 0.00 0.4650) ( 0.00 0.5131) ( 0.00 0.5408) ( 0.00 0.6200) ( 0.00 0.6915) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491458073 Orthogonalized Fragments: 0.00058980841872 SCF: 0.00019285438657 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0777 -0.0054 -0.0776 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0775 0.0800 -0.0775 0.0775 -0.1537 0.0766 0.0800 -0.0777 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027897 -0.185656 0.028224 2 C 0.525237 0.101386 -0.025243 3 C 0.525125 0.106770 -0.046159 4 C -0.027897 -0.185656 0.028224 5 C 0.525237 0.101386 -0.025243 6 H -0.516947 -0.053780 0.025045 7 H -0.517350 -0.040186 0.042214 8 H -0.516947 -0.053780 0.025045 9 C 0.522102 0.034638 -0.028648 10 C 1.065871 0.348296 -0.155664 11 H -0.529397 -0.136509 0.062502 12 H -0.520442 -0.052653 0.035774 13 H -0.526301 -0.122305 0.061954 14 C 0.522102 0.034638 -0.028648 15 H -0.520442 -0.052653 0.035774 16 C 1.065871 0.348296 -0.155664 17 H -0.529397 -0.136509 0.062502 18 H -0.526301 -0.122305 0.061954 19 C 0.525125 0.106770 -0.046159 20 H -0.517350 -0.040186 0.042214 ============================= G E O M E T R Y U P D A T E *** 6 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000642 0.000270 0.000000 2 C 0.000113 -0.000141 0.000000 3 C -0.000490 -0.000105 0.000000 4 C 0.000642 -0.000270 0.000000 5 C -0.000113 0.000141 0.000000 6 H -0.000181 0.000170 0.000000 7 H -0.000169 -0.000086 0.000000 8 H 0.000181 -0.000170 0.000000 9 C -0.000727 -0.000239 0.000000 10 C 0.000121 0.000156 0.000000 11 H -0.000371 0.000460 0.000000 12 H 0.000027 -0.000118 0.000000 13 H 0.000373 0.000014 0.000000 14 C 0.000727 0.000239 0.000000 15 H -0.000027 0.000118 0.000000 16 C -0.000121 -0.000156 0.000000 17 H 0.000371 -0.000460 0.000000 18 H -0.000373 -0.000014 0.000000 19 C 0.000490 0.000105 0.000000 20 H 0.000169 0.000086 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C -0.000642 0.000000 -0.000270 2 C 0.000113 0.000000 0.000141 3 C -0.000490 0.000000 0.000105 4 C 0.000642 0.000000 0.000270 5 C -0.000113 0.000000 -0.000141 6 H -0.000181 0.000000 -0.000170 7 H -0.000169 0.000000 0.000086 8 H 0.000181 0.000000 0.000170 9 C -0.000727 0.000000 0.000239 10 C 0.000121 0.000000 -0.000156 11 H -0.000371 0.000000 -0.000460 12 H 0.000027 0.000000 0.000118 13 H 0.000373 0.000000 -0.000014 14 C 0.000727 0.000000 -0.000239 15 H -0.000027 0.000000 -0.000118 16 C -0.000121 0.000000 0.000156 17 H 0.000371 0.000000 0.000460 18 H -0.000373 0.000000 0.000014 19 C 0.000490 0.000000 -0.000105 20 H 0.000169 0.000000 -0.000086 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.16288432 new : -5.16293799 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00005368 0.00100000 YES 0.25620226 gradient max 0.00072719 0.01000000 YES 0.58924107 gradient rms 0.00025778 0.00666667 YES 0.58144311 cart. step max 0.00673405 0.01000000 YES 0.48590925 cart. step rms 0.00221655 0.00666667 YES 0.47888569 prediction dE : -0.00001016 *************************************************************************************************** Geometry CONVERGED *************************************************************************************************** ******************** * Final Geometry * ******************** Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.410480 1.309501 0.000000 -1.275571 0.692958 0.000000 2 C -2.288495 -1.402216 0.000000 -1.211019 -0.742021 0.000000 3 C 0.061133 -2.674469 0.000000 0.032350 -1.415268 0.000000 4 C 2.410480 -1.309501 0.000000 1.275571 -0.692958 0.000000 5 C 2.288495 1.402216 0.000000 1.211019 0.742021 0.000000 6 H -4.050702 -2.515147 0.000000 -2.143539 -1.330958 0.000000 7 H 0.100717 -4.760366 0.000000 0.053297 -2.519077 0.000000 8 H 4.050702 2.515147 0.000000 2.143539 1.330958 0.000000 9 C 4.859344 -2.753375 0.000000 2.571454 -1.457023 0.000000 10 C 7.227527 -1.757870 0.000000 3.824643 -0.930225 0.000000 11 H 7.582007 0.291847 0.000000 4.012226 0.154439 0.000000 12 H 4.640268 -4.831354 0.000000 2.455524 -2.556642 0.000000 13 H 8.909722 -2.981923 0.000000 4.714822 -1.577966 0.000000 14 C -4.859344 2.753375 0.000000 -2.571454 1.457023 0.000000 15 H -4.640268 4.831354 0.000000 -2.455524 2.556642 0.000000 16 C -7.227527 1.757870 0.000000 -3.824643 0.930225 0.000000 17 H -7.582007 -0.291847 0.000000 -4.012226 -0.154439 0.000000 18 H -8.909722 2.981923 0.000000 -4.714822 1.577966 0.000000 19 C -0.061133 2.674469 0.000000 -0.032350 1.415268 0.000000 20 H -0.100717 4.760366 0.000000 -0.053297 2.519077 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.160358 0.000000 0.018714 -0.084858 0.000000 0.009903 1 2 3 2 C -0.038373 0.000000 2.730431 -0.020306 0.000000 1.444882 4 5 6 3 C 2.311255 0.000000 4.002684 1.223063 0.000000 2.118129 7 8 9 4 C 4.660603 0.000000 2.637716 2.466285 0.000000 1.395819 10 11 12 5 C 4.538618 0.000000 -0.074001 2.401733 0.000000 -0.039160 13 14 15 6 H -1.800580 0.000000 3.843362 -0.952826 0.000000 2.033819 16 17 18 7 H 2.350839 0.000000 6.088581 1.244011 0.000000 3.221938 19 20 21 8 H 6.300824 0.000000 -1.186932 3.334253 0.000000 -0.628097 22 23 24 9 C 7.109467 0.000000 4.081590 3.762168 0.000000 2.159884 25 26 27 10 C 9.477650 0.000000 3.086085 5.015356 0.000000 1.633086 28 29 30 11 H 9.832130 0.000000 1.036368 5.202939 0.000000 0.548422 31 32 33 12 H 6.890391 0.000000 6.159569 3.646238 0.000000 3.259503 34 35 36 13 H 11.159844 0.000000 4.310138 5.905535 0.000000 2.280827 37 38 39 14 C -2.609222 0.000000 -1.425160 -1.380741 0.000000 -0.754162 40 41 42 15 H -2.390146 0.000000 -3.503139 -1.264811 0.000000 -1.853781 43 44 45 16 C -4.977405 0.000000 -0.429655 -2.633929 0.000000 -0.227364 46 47 48 17 H -5.331885 0.000000 1.620062 -2.821512 0.000000 0.857300 49 50 51 18 H -6.659599 0.000000 -1.653708 -3.524108 0.000000 -0.875105 52 53 54 19 C 2.188990 0.000000 -1.346254 1.158364 0.000000 -0.712407 55 56 57 20 H 2.149405 0.000000 -3.432151 1.137416 0.000000 -1.816216 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13149 Points in the Outer Region 3062 ---------------------------------------------------- Total 18221 Sum of Weights 71968.587613 Total nr. of points: 18221 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 83 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7200) ( 2.00 -0.6370) ( 2.00 -0.5207) ( 2.00 -0.4925) ( 2.00 -0.4476) ( 2.00 -0.3972) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2767) ( 0.00 0.3235) ( 0.00 0.3431) ( 0.00 0.3657) ( 0.00 0.4039) ( 0.00 0.4482) ( 0.00 0.4982) ( 0.00 0.5544) ( 0.00 0.5913) ( 0.00 0.6768) B.g :1...5 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0667) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.1312) B.u :6...25 ( 2.00 -0.6703) ( 2.00 -0.6214) ( 2.00 -0.5913) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3416) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) ( 0.00 0.3167) ( 0.00 0.3456) ( 0.00 0.3641) ( 0.00 0.3832) ( 0.00 0.4648) ( 0.00 0.5131) ( 0.00 0.5410) ( 0.00 0.6200) ( 0.00 0.6916) CYCLE 2 SCF test: [PF] Norm= 0.0018615922 Max.El.= 0.0004983054 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.98E-04 imax= 45: -0.41E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6370) ( 2.00 -0.5207) ( 2.00 -0.4925) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2767) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6214) ( 2.00 -0.5913) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 3 SCF test: [PF] Norm= 0.0009304698 Max.El.= 0.0002072770 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.13E-03 imax= 39: -0.37E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) CYCLE 4 SCF test: [PF] Norm= 0.0007667703 Max.El.= -0.0003246449 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.92E-04 imax= 45: -0.58E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 5 SCF test: [PF] Norm= 0.0004292345 Max.El.= 0.0001496984 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.41E-04 imax= 45: 0.19E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 6 SCF test: [PF] Norm= 0.0000219951 Max.El.= -0.0000062884 (ij= 16, 25, Symm. 4, Spin 1) d-Pmat mean: 0.30E-05 imax= 57: 0.11E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 7 SCF test: [PF] Norm= 0.0000053250 Max.El.= -0.0000014733 (ij= 20, 24, Symm. 4, Spin 1) d-Pmat mean: 0.57E-06 imax= 58: -0.16E-05 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 8 SCF test: [PF] Norm= 0.0000010887 Max.El.= 0.0000003145 (ij= 12, 23, Symm. 4, Spin 1) d-Pmat mean: 0.12E-06 imax= 60: -0.42E-06 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) SCF CONVERGED CYCLE 9 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000003292 Max.El.= -0.0000001000 (ij= 7, 22, Symm. 4, Spin 1) Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 2.000 -0.71993185730337E+00 -19.590 1.43E-06 7 2.000 -0.63692522262872E+00 -17.332 5.15E-07 8 2.000 -0.52067873393461E+00 -14.168 6.19E-07 9 2.000 -0.49239310982332E+00 -13.399 1.07E-06 10 2.000 -0.44751558436114E+00 -12.178 7.98E-07 11 2.000 -0.39713013068133E+00 -10.806 5.21E-07 12 2.000 -0.34071111339618E+00 -9.271 3.45E-07 13 2.000 -0.29724512434602E+00 -8.088 2.47E-07 14 2.000 -0.24697654966342E+00 -6.721 9.24E-07 15 2.000 -0.24199112027842E+00 -6.585 8.52E-07 16 0.000 0.27678168193114E+00 7.532 17 0.000 0.32346931331724E+00 8.802 18 0.000 0.34325708118538E+00 9.341 19 0.000 0.36573048369414E+00 9.952 20 0.000 0.40393887283275E+00 10.992 21 0.000 0.44818866653776E+00 12.196 22 0.000 0.49828479740066E+00 13.559 23 0.000 0.55454685412593E+00 15.090 24 0.000 0.59126559183383E+00 16.089 25 0.000 0.67685013787124E+00 18.418 B.g 1 2.000 -0.21808953977475E+00 -5.935 5.98E-07 2 2.000 -0.15942947095252E+00 -4.338 1.83E-06 3 2.000 -0.12219410540280E+00 -3.325 7.12E-07 4 0.000 0.66720719938574E-01 1.816 5 0.000 0.20840407409043E+00 5.671 A.u 1 2.000 -0.27078806219815E+00 -7.369 1.25E-06 2 2.000 -0.17104051050500E+00 -4.654 5.56E-07 3 0.000 0.54769755149268E-02 0.149 4 0.000 0.52135150452598E-01 1.419 5 0.000 0.13118603714697E+00 3.570 B.u 6 2.000 -0.67019048777269E+00 -18.237 5.91E-07 7 2.000 -0.62139992783240E+00 -16.909 1.62E-06 8 2.000 -0.59122194619690E+00 -16.088 6.98E-07 9 2.000 -0.46931971948042E+00 -12.771 2.64E-07 10 2.000 -0.38055312198716E+00 -10.355 5.81E-07 11 2.000 -0.35667592573882E+00 -9.706 7.15E-07 12 2.000 -0.34146062742079E+00 -9.292 5.91E-07 13 2.000 -0.32069284408802E+00 -8.726 1.24E-06 14 2.000 -0.29788962747021E+00 -8.106 8.17E-07 15 2.000 -0.26465826260368E+00 -7.202 2.67E-07 16 0.000 0.28696144260535E+00 7.809 17 0.000 0.31680111771487E+00 8.621 18 0.000 0.34575676913255E+00 9.409 19 0.000 0.36404526828336E+00 9.906 20 0.000 0.38330893732624E+00 10.430 21 0.000 0.46491994299218E+00 12.651 22 0.000 0.51308633613095E+00 13.962 23 0.000 0.54100911179898E+00 14.722 24 0.000 0.62004898295255E+00 16.872 25 0.000 0.69157499296040E+00 18.819 HOMO : 3 B.g -0.12219410540280E+00 LUMO : 3 A.u 0.54769755149268E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B.u 1 2.00 -0.99077995192285E+01 -269.6049 A.g 1 2.00 -0.99077728344524E+01 -269.6042 B.u 2 2.00 -0.98962972705072E+01 -269.2920 A.g 2 2.00 -0.98962965742939E+01 -269.2919 B.u 3 2.00 -0.98952652744527E+01 -269.2639 A.g 3 2.00 -0.98952558135185E+01 -269.2636 B.u 4 2.00 -0.98947130596490E+01 -269.2488 A.g 4 2.00 -0.98946520989664E+01 -269.2472 B.u 5 2.00 -0.98814466246064E+01 -268.8878 A.g 5 2.00 -0.98814466151286E+01 -268.8878 A.g 6 2.00 -0.71993185730337E+00 -19.5903 B.u 6 2.00 -0.67019048777269E+00 -18.2368 A.g 7 2.00 -0.63692522262872E+00 -17.3316 B.u 7 2.00 -0.62139992783240E+00 -16.9092 B.u 8 2.00 -0.59122194619690E+00 -16.0880 A.g 8 2.00 -0.52067873393461E+00 -14.1684 A.g 9 2.00 -0.49239310982332E+00 -13.3987 B.u 9 2.00 -0.46931971948042E+00 -12.7708 A.g 10 2.00 -0.44751558436114E+00 -12.1775 A.g 11 2.00 -0.39713013068133E+00 -10.8065 B.u 10 2.00 -0.38055312198716E+00 -10.3554 B.u 11 2.00 -0.35667592573882E+00 -9.7056 B.u 12 2.00 -0.34146062742079E+00 -9.2916 A.g 12 2.00 -0.34071111339618E+00 -9.2712 B.u 13 2.00 -0.32069284408802E+00 -8.7265 B.u 14 2.00 -0.29788962747021E+00 -8.1060 A.g 13 2.00 -0.29724512434602E+00 -8.0885 A.u 1 2.00 -0.27078806219815E+00 -7.3685 B.u 15 2.00 -0.26465826260368E+00 -7.2017 A.g 14 2.00 -0.24697654966342E+00 -6.7206 A.g 15 2.00 -0.24199112027842E+00 -6.5849 B.g 1 2.00 -0.21808953977475E+00 -5.9345 A.u 2 2.00 -0.17104051050500E+00 -4.6542 B.g 2 2.00 -0.15942947095252E+00 -4.3383 B.g 3 2.00 -0.12219410540280E+00 -3.3251 A.u 3 0.00 0.54769755149268E-02 0.1490 A.u 4 0.00 0.52135150452598E-01 1.4187 B.g 4 0.00 0.66720719938574E-01 1.8156 A.u 5 0.00 0.13118603714697E+00 3.5698 B.g 5 0.00 0.20840407409043E+00 5.6710 A.g 16 0.00 0.27678168193114E+00 7.5316 B.u 16 0.00 0.28696144260535E+00 7.8086 B.u 17 0.00 0.31680111771487E+00 8.6206 A.g 17 0.00 0.32346931331724E+00 8.8020 A.g 18 0.00 0.34325708118538E+00 9.3405 B.u 18 0.00 0.34575676913255E+00 9.4085 B.u 19 0.00 0.36404526828336E+00 9.9062 A.g 19 0.00 0.36573048369414E+00 9.9520 B.u 20 0.00 0.38330893732624E+00 10.4304 A.g 20 0.00 0.40393887283275E+00 10.9917 A.g 21 0.00 0.44818866653776E+00 12.1958 B.u 21 0.00 0.46491994299218E+00 12.6511 A.g 22 0.00 0.49828479740066E+00 13.5590 B.u 22 0.00 0.51308633613095E+00 13.9618 B.u 23 0.00 0.54100911179898E+00 14.7216 A.g 23 0.00 0.55454685412593E+00 15.0900 A.g 24 0.00 0.59126559183383E+00 16.0892 B.u 24 0.00 0.62004898295255E+00 16.8724 A.g 25 0.00 0.67685013787124E+00 18.4180 B.u 25 0.00 0.69157499296040E+00 18.8187 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491578053 Orthogonalized Fragments: 0.00058987245186 SCF: 0.00019290722837 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8562 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0777 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8562 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0766 0.9234 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0766 0.9234 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0777 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9234 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9234 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0777 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0766 0.0800 -0.0777 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8562 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8562 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0249 7 C -0.0527 8 C -0.0249 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00010542 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.761 0.016 -2.329 -3.661 0.010 -2.187 -3.795 0.018 0.003 2 C -2.224 -3.339 0.436 -2.323 -3.334 0.343 -2.191 -3.362 0.447 0.011 3 C -2.224 -3.343 0.433 -2.323 -3.336 0.342 -2.191 -3.366 0.443 0.010 4 C -2.223 -3.761 0.016 -2.329 -3.661 0.010 -2.187 -3.795 0.018 0.003 5 C -2.224 -3.339 0.436 -2.323 -3.334 0.343 -2.191 -3.362 0.447 0.011 6 H -0.135 -1.308 -0.444 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 7 H -0.135 -1.303 -0.438 -0.164 -1.181 -0.345 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.308 -0.444 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 9 C -2.224 -3.336 0.440 -2.322 -3.333 0.345 -2.190 -3.355 0.455 0.015 10 C -2.225 -2.912 0.863 -2.314 -3.009 0.676 -2.194 -2.917 0.889 0.026 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 12 H -0.135 -1.309 -0.444 -0.164 -1.182 -0.346 -0.123 -1.336 -0.460 -0.015 13 H -0.135 -1.293 -0.429 -0.164 -1.174 -0.337 -0.122 -1.318 -0.441 -0.012 14 C -2.224 -3.336 0.440 -2.322 -3.333 0.345 -2.190 -3.355 0.455 0.015 15 H -0.135 -1.309 -0.444 -0.164 -1.182 -0.346 -0.123 -1.336 -0.460 -0.015 16 C -2.225 -2.912 0.863 -2.314 -3.009 0.676 -2.194 -2.917 0.889 0.026 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 18 H -0.135 -1.293 -0.429 -0.164 -1.174 -0.337 -0.122 -1.318 -0.441 -0.012 19 C -2.224 -3.343 0.433 -2.323 -3.336 0.342 -2.191 -3.366 0.443 0.010 20 H -0.135 -1.303 -0.438 -0.164 -1.181 -0.345 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027916 -0.030401 0.006875 0.000000 -0.275956 -0.069190 0.000000 -0.322162 0.000000 0.598118 2 C 0.525214 -0.493481 -0.264784 0.000000 -0.032275 0.677573 0.000000 -0.358040 0.000000 0.390315 3 C 0.525197 0.049771 -0.555268 0.000000 -0.580215 0.008843 0.000000 0.188294 0.000000 0.391922 4 C -0.027916 0.030401 -0.006875 0.000000 -0.275956 -0.069190 0.000000 -0.322162 0.000000 0.598118 5 C 0.525214 0.493481 0.264784 0.000000 -0.032275 0.677573 0.000000 -0.358040 0.000000 0.390315 6 H -0.516836 -0.583601 -0.370241 0.000000 -0.223762 -0.573666 0.000000 0.046893 0.000000 0.176869 7 H -0.517404 0.012974 -0.690543 0.000000 0.228404 0.026466 0.000000 -0.405128 0.000000 0.176725 8 H -0.516836 0.583601 0.370241 0.000000 -0.223762 -0.573666 0.000000 0.046893 0.000000 0.176869 9 C 0.522241 -0.213860 -0.569354 0.000000 -0.582793 -0.109443 0.000000 0.252936 0.000000 0.329857 10 C 1.065875 0.613876 0.269448 0.000000 -0.362891 -0.599974 0.000000 0.253431 0.000000 0.109460 11 H -0.529350 0.112660 0.700320 0.000000 0.206542 -0.199797 0.000000 -0.394796 0.000000 0.188254 12 H -0.520603 -0.071285 -0.686419 0.000000 0.227355 -0.133384 0.000000 -0.402086 0.000000 0.174730 13 H -0.526418 0.567523 -0.425353 0.000000 -0.184652 0.608898 0.000000 -0.003102 0.000000 0.187754 14 C 0.522241 0.213860 0.569354 0.000000 -0.582793 -0.109443 0.000000 0.252936 0.000000 0.329857 15 H -0.520603 0.071285 0.686419 0.000000 0.227355 -0.133384 0.000000 -0.402086 0.000000 0.174730 16 C 1.065875 -0.613876 -0.269448 0.000000 -0.362891 -0.599974 0.000000 0.253431 0.000000 0.109460 17 H -0.529350 -0.112660 -0.700320 0.000000 0.206542 -0.199797 0.000000 -0.394796 0.000000 0.188254 18 H -0.526418 -0.567523 0.425353 0.000000 -0.184652 0.608898 0.000000 -0.003102 0.000000 0.187754 19 C 0.525197 -0.049771 0.555268 0.000000 -0.580215 0.008843 0.000000 0.188294 0.000000 0.391922 20 H -0.517404 -0.012974 0.690543 0.000000 0.228404 0.026466 0.000000 -0.405128 0.000000 0.176725 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027916 -0.185628 0.028268 2 C 0.525214 0.101456 -0.025504 3 C 0.525197 0.106712 -0.045887 4 C -0.027916 -0.185628 0.028268 5 C 0.525214 0.101456 -0.025504 6 H -0.516836 -0.053605 0.025338 7 H -0.517404 -0.040235 0.041964 8 H -0.516836 -0.053605 0.025338 9 C 0.522241 0.034390 -0.028682 10 C 1.065875 0.348084 -0.156070 11 H -0.529350 -0.136539 0.062625 12 H -0.520603 -0.052465 0.035938 13 H -0.526418 -0.122170 0.062009 14 C 0.522241 0.034390 -0.028682 15 H -0.520603 -0.052465 0.035938 16 C 1.065875 0.348084 -0.156070 17 H -0.529350 -0.136539 0.062625 18 H -0.526418 -0.122170 0.062009 19 C 0.525197 0.106712 -0.045887 20 H -0.517404 -0.040235 0.041964 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7502 1.8799 0.0000 -18.4419 0.0000 41.1921 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6252 -1.1863 0.0000 -2.0764 0.0000 2.7016 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3492 0.3795 0.0000 2.0412 0.0000 -2.3904 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3492 0.0158 0.0000 2.0412 0.0000 -2.3904 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21532123 0.00117471 0.00000000 3.36520406 0.00000000 -6.58052529 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A.g === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -1.0008 -0.0264 -0.0077 -0.0277 0.0002 -0.0434 0.0007 0.0191 0.0129 0.0145 2 0.0105 -0.0051 -0.0022 -0.0082 0.0000 -0.3782 0.0208 0.2912 0.2142 0.2367 3 -0.0007 -0.0040 -0.0019 0.0036 -0.0001 0.0503 0.1234 0.0468 0.1675 -0.1937 4 0.0002 0.0022 -0.0054 -0.0002 -0.0002 -0.0253 -0.0589 -0.1856 0.2200 0.0383 5 0.0224 0.0082 -0.8700 -0.4960 0.0007 -0.0403 -0.0160 -0.0234 0.0151 -0.0089 6 -0.0063 -0.0001 0.0122 -0.0007 0.0001 -0.3392 -0.1558 -0.3157 0.2507 -0.2295 7 -0.0004 0.0002 -0.0028 0.0034 0.0001 0.0613 0.0628 0.0020 0.1879 -0.1392 8 0.0048 0.0002 0.0010 -0.0020 -0.0001 0.0449 -0.0195 -0.1020 -0.1853 -0.2555 9 0.0222 0.0093 0.4986 -0.8685 0.0002 -0.0405 -0.0175 -0.0004 -0.0282 -0.0001 10 -0.0064 -0.0002 -0.0109 0.0056 0.0000 -0.3398 -0.1713 -0.0001 -0.4547 -0.0310 11 0.0043 0.0001 -0.0039 -0.0019 0.0000 0.0048 -0.0423 -0.2211 0.0201 -0.2050 12 0.0023 0.0002 0.0024 0.0007 0.0000 0.0752 0.0373 0.0311 -0.1321 -0.2017 13 0.0286 -1.0012 -0.0023 -0.0114 0.0083 -0.0200 0.0435 0.0128 0.0009 -0.0138 14 -0.0058 0.0103 0.0000 0.0001 0.0073 -0.1781 0.4353 0.2256 0.0319 -0.2540 15 -0.0039 -0.0013 -0.0002 -0.0001 -0.0049 -0.0329 -0.0944 0.2105 0.0741 -0.0185 16 0.0024 -0.0003 -0.0002 0.0001 -0.0021 0.0294 -0.0307 0.0479 -0.0980 -0.0944 17 -0.0002 0.0113 0.0006 0.0007 1.0017 -0.0102 0.0433 -0.0243 -0.0080 0.0088 18 0.0002 -0.0074 -0.0001 -0.0001 -0.0105 -0.0864 0.4284 -0.3435 -0.1489 0.2214 19 0.0002 -0.0049 -0.0001 -0.0001 -0.0012 -0.0320 0.0883 0.0735 0.0587 -0.1484 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 -0.0074 0.0395 0.0309 -0.0398 -0.0734 21 -0.0001 0.0001 0.0060 0.0035 0.0001 0.0631 0.0263 0.1485 -0.1260 0.2376 22 -0.0001 0.0000 -0.0034 0.0060 0.0000 0.0629 0.0349 -0.0202 0.2445 0.1351 23 0.0002 -0.0001 -0.0002 -0.0001 -0.0069 0.0190 -0.1052 0.1512 0.0304 -0.1369 24 -0.0002 0.0070 0.0000 0.0002 0.0000 0.0357 -0.1087 -0.1139 0.0458 0.1660 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 0.0149 -0.1065 0.1442 0.0912 -0.1352 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0039 -0.0023 0.0002 -0.0044 0.0028 -0.0637 0.0270 -0.0630 -0.1094 0.0300 2 -0.1478 -0.1033 -0.1247 0.0341 -0.0408 0.5934 -0.2433 0.5673 0.9883 -0.2565 3 -0.1621 -0.0052 -0.0462 0.4082 0.0653 0.3267 0.2009 0.2997 -0.1456 0.2045 4 0.1290 0.0325 -0.1157 -0.0053 0.4404 -0.2527 0.1355 0.3288 0.0152 0.4133 5 0.0059 0.0014 0.0011 0.0025 0.0022 -0.0419 -0.0146 0.1112 0.0470 0.0940 6 0.0774 -0.0916 0.0354 0.0336 0.0407 0.3666 0.1128 -0.9837 -0.4046 -0.7883 7 -0.2286 -0.2014 -0.1533 -0.3427 -0.0404 0.2461 0.3748 0.0126 -0.2207 0.1765 8 -0.0545 0.0106 0.1423 0.0572 -0.4145 0.2322 0.0991 0.1049 0.4460 -0.2251 9 0.0019 0.0025 0.0032 0.0003 -0.0026 -0.0244 -0.0737 -0.0592 0.0905 -0.0976 10 -0.0661 0.1169 -0.0360 -0.0065 -0.0565 0.2019 0.6490 0.5238 -0.7817 0.8268 11 0.1219 0.1110 0.1111 0.4240 0.0907 0.0878 -0.1733 0.3122 0.3330 0.1230 12 -0.2569 -0.0510 -0.2273 0.0069 0.3193 0.4285 0.0350 -0.0611 -0.1081 -0.2160 13 0.0063 0.0072 -0.0041 -0.0046 -0.0008 0.0429 0.0553 0.0250 0.0787 -0.0361 14 0.1681 0.1179 0.0918 0.1209 -0.0413 -0.4311 -0.4918 -0.2159 -0.7217 0.2628 15 -0.1931 -0.2227 0.2141 0.3185 -0.0465 -0.3494 -0.0611 -0.3859 -0.0906 0.1308 16 0.2392 -0.2942 0.2431 -0.1982 0.2072 0.4788 -0.4817 -0.0536 -0.1379 0.0470 17 0.0006 0.0058 -0.0045 -0.0033 0.0001 -0.0335 -0.0079 0.0921 -0.0684 -0.0823 18 -0.0761 0.0055 -0.0386 -0.0290 -0.0296 0.3286 0.0917 -0.7779 0.6132 0.6757 19 0.0775 0.4552 -0.0777 -0.2063 -0.0289 -0.1099 0.1750 0.1403 -0.0117 -0.5926 20 0.2860 -0.1483 -0.4174 0.0453 -0.1525 0.2443 -0.4827 0.2828 -0.0882 0.0046 21 0.1326 0.1623 -0.0150 0.3083 0.2546 0.5901 0.3839 -0.3924 -0.1976 -0.4319 22 0.1949 -0.0066 0.2155 0.0196 -0.3670 0.5660 0.4483 0.2335 -0.4742 0.2135 23 0.2478 -0.0407 -0.3821 0.0917 -0.1477 -0.1397 0.4948 -0.6643 0.4216 0.4647 24 -0.2138 0.2002 -0.2857 0.1243 -0.2443 0.1715 -0.8023 -0.2235 -0.5176 0.1308 25 -0.0378 0.3731 0.2006 -0.2054 0.0967 0.4891 -0.3719 -0.3443 0.2921 0.7511 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0649 -0.0034 0.0124 -0.0205 -0.0067 2 -0.4995 0.0139 -0.1143 0.1627 0.0482 3 0.7533 0.0464 -0.3495 0.6004 -0.3775 4 -0.4519 0.2585 0.3117 -0.0340 -0.9059 5 -0.0436 -0.0051 -0.0393 -0.0192 -0.0066 6 0.3548 0.0515 0.2991 0.1340 0.0530 7 -0.2228 0.7249 -0.4001 -0.5934 0.3481 8 -0.4100 0.5314 0.3613 0.1350 -0.7685 9 -0.0071 0.0044 0.0343 0.0231 0.0069 10 0.0558 -0.0430 -0.2511 -0.1675 -0.0545 11 -0.3763 -0.0238 -0.4460 -0.5349 0.8194 12 -0.5263 -0.7975 0.5225 0.0089 0.0664 13 0.0921 -0.0583 -0.0497 -0.0576 -0.0412 14 -0.7357 0.4431 0.3679 0.3812 0.2719 15 -0.0712 -0.2855 -0.0984 -0.9130 -0.6270 16 -0.1758 -0.1060 -0.7912 0.2337 -0.4331 17 -0.0209 0.0493 0.0422 0.0623 0.0637 18 0.1855 -0.3790 -0.3034 -0.4313 -0.4252 19 0.0308 -0.4099 -0.6693 -0.4636 -0.5464 20 0.5163 0.0192 0.4289 -0.7245 -0.1897 21 -0.1409 0.7444 0.0286 -0.2962 -0.0636 22 -0.3793 -0.6626 0.3072 -0.0678 0.0136 23 -0.3229 -0.1926 -0.3651 0.4246 0.0518 24 -0.4446 0.1025 -0.4480 0.2392 -0.2380 25 0.3393 0.1111 0.4757 -0.2008 0.0756 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO 1 0.5117 0.0117 0.5299 0.0248 -0.7649 2 0.1952 -0.6464 0.3232 -0.3363 0.6520 3 -0.1897 -0.6583 -0.2956 0.3503 -0.6472 4 -0.5303 -0.0026 0.3184 -0.7328 -0.4122 5 -0.3633 0.0162 0.5861 0.7293 0.2197 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO 1 -0.4832 -0.0107 0.6085 -0.0476 0.7097 2 -0.4198 -0.2590 -0.3869 -0.7781 -0.2846 3 -0.4205 -0.2644 -0.3192 0.8217 -0.2346 4 -0.2521 0.5866 0.3605 0.0073 -0.7427 5 -0.1272 0.5852 -0.6539 0.0172 0.5190 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 1.0009 0.0262 0.0277 0.0081 -0.0002 -0.0377 0.0038 0.0315 -0.0038 -0.0030 2 -0.0108 0.0051 0.0086 0.0026 0.0000 -0.3811 0.0434 0.3803 -0.0537 -0.1343 3 0.0010 0.0041 -0.0025 -0.0037 0.0001 -0.0420 -0.0857 -0.0668 0.1570 -0.2283 4 -0.0004 -0.0022 0.0033 -0.0045 0.0001 0.0216 -0.1536 0.0477 -0.1313 -0.0946 5 -0.0228 -0.0093 0.8823 -0.4736 -0.0006 -0.0160 -0.0414 0.0229 -0.0072 0.0060 6 0.0069 0.0003 -0.0124 -0.0009 -0.0001 -0.1548 -0.4526 0.2768 -0.1331 0.2062 7 -0.0001 -0.0002 0.0031 0.0036 -0.0001 -0.0415 0.0687 0.0397 -0.0872 -0.0672 8 -0.0050 -0.0001 -0.0008 -0.0022 0.0001 0.0799 -0.0771 -0.0920 0.0805 0.1778 9 0.0225 0.0096 -0.4754 -0.8814 0.0001 0.0148 -0.0451 -0.0133 0.0110 -0.0030 10 -0.0069 -0.0003 0.0109 0.0061 0.0000 0.1416 -0.4942 -0.1602 0.2185 -0.1181 11 0.0042 -0.0001 0.0041 -0.0019 0.0000 -0.0905 -0.0780 0.1369 -0.0138 0.2179 12 0.0028 0.0002 -0.0028 0.0003 0.0000 -0.0085 0.0174 0.0065 -0.0006 -0.1302 13 0.0284 -1.0012 -0.0119 -0.0038 0.0083 0.0432 0.0000 0.0182 -0.0215 0.0026 14 -0.0057 0.0104 0.0001 0.0000 0.0073 0.4108 -0.0028 0.1881 -0.4214 0.0651 15 -0.0038 -0.0013 -0.0001 0.0000 -0.0049 -0.0012 -0.0334 -0.1884 -0.1074 0.0449 16 0.0023 -0.0003 0.0000 0.0001 -0.0021 -0.0467 -0.0215 0.0080 -0.1348 -0.3438 17 -0.0002 0.0113 0.0007 -0.0002 1.0017 0.0310 0.0054 0.0377 0.0171 0.0010 18 0.0002 -0.0074 -0.0002 0.0000 -0.0105 0.2865 0.0497 0.4200 0.3417 -0.0314 19 0.0002 -0.0049 -0.0001 0.0000 -0.0012 0.0805 0.0068 0.0329 -0.1804 0.2205 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 0.0260 -0.0054 0.0359 -0.1197 -0.2261 21 0.0001 -0.0001 -0.0061 0.0032 -0.0001 0.0422 0.1282 -0.0751 0.0806 -0.1083 22 -0.0002 0.0000 0.0033 0.0060 0.0000 -0.0375 0.1388 0.0473 -0.0752 0.1651 23 0.0002 -0.0001 -0.0001 0.0001 -0.0069 -0.0673 -0.0199 -0.1129 -0.2254 -0.1131 24 -0.0002 0.0070 0.0001 0.0001 0.0000 -0.0945 0.0135 -0.0528 0.2407 0.2271 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 -0.0613 -0.0123 -0.1298 -0.1774 0.2393 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0068 0.0010 0.0001 0.0000 0.0026 0.0336 -0.0544 0.0677 0.0192 0.0431 2 -0.3242 0.0910 -0.0159 -0.0142 -0.0597 -0.3190 0.5341 -0.6470 -0.1588 -0.4112 3 0.1013 -0.0811 0.1369 -0.3184 -0.2772 -0.0635 0.6589 0.0551 0.2624 0.2583 4 0.1092 0.3619 0.0758 -0.1439 0.2381 0.4663 -0.0536 -0.1948 -0.2332 0.1673 5 0.0031 0.0014 0.0031 0.0021 0.0008 -0.0154 0.0127 -0.0952 0.0063 -0.0499 6 0.1906 0.0633 0.0936 0.0245 0.0661 0.1479 -0.1404 0.8665 -0.0258 0.4518 7 0.2961 -0.0234 -0.3869 -0.2264 -0.0520 0.0987 0.5191 0.2601 0.0128 0.2405 8 0.0775 -0.3520 -0.1471 0.1871 -0.2020 0.3829 0.2166 -0.0783 -0.3308 0.1756 9 -0.0042 -0.0010 0.0040 0.0005 -0.0015 0.0070 -0.0289 0.0676 0.0530 0.0471 10 -0.2153 -0.0132 0.1299 -0.0882 -0.0299 -0.0819 0.2733 -0.6400 -0.4562 -0.4284 11 -0.1885 -0.1700 0.0541 0.3487 -0.0320 0.1528 0.3766 0.0162 0.2762 0.2628 12 -0.2562 0.0472 -0.4766 0.0415 0.1097 0.4799 0.0777 -0.1483 -0.5350 0.1598 13 -0.0061 -0.0026 0.0008 -0.0061 0.0010 -0.0012 -0.0865 0.0254 -0.0714 0.0618 14 -0.0688 0.0167 0.0057 0.0131 0.0122 0.0036 0.8162 -0.2133 0.5939 -0.5619 15 0.1725 0.2749 -0.0742 0.3373 0.1233 -0.1540 0.4370 -0.2360 0.1817 0.1849 16 0.0244 -0.0162 0.0544 0.1724 -0.3681 0.5649 -0.1899 -0.1405 0.2977 -0.1427 17 -0.0024 -0.0046 0.0010 -0.0061 -0.0003 -0.0063 0.0349 0.0812 -0.0384 -0.1160 18 0.0682 0.0100 -0.0253 -0.0837 0.0201 0.0546 -0.3466 -0.6857 0.3060 0.9900 19 -0.2346 -0.0812 0.0204 -0.3789 -0.0848 -0.0716 0.0797 0.2517 -0.4136 -0.0569 20 -0.0019 -0.3559 0.1048 -0.0422 0.3236 0.4753 -0.1833 0.2251 0.1747 -0.2403 21 -0.3286 0.1714 0.3091 0.0666 0.0764 0.3753 0.4939 0.5942 -0.1237 0.6107 22 0.3076 -0.0368 0.3600 0.0008 -0.0706 0.4322 0.2127 -0.5161 -0.7949 -0.0610 23 -0.0341 -0.3111 0.0745 -0.0677 0.3229 -0.4374 0.0261 -0.5554 0.0208 0.8007 24 0.0232 -0.0240 -0.0228 -0.1991 0.3676 0.5821 0.3095 -0.2288 0.6245 -0.4191 25 -0.1776 0.1154 -0.0275 -0.2243 -0.2952 0.4103 -0.4092 -0.4224 0.5572 0.4101 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0048 0.0762 -0.1003 -0.0263 -0.0564 2 0.0158 -0.5650 0.7684 0.1890 0.4006 3 0.3520 0.0703 0.1340 -0.3898 -0.7957 4 0.7187 0.2853 0.2343 -0.5381 0.5254 5 0.0537 0.1048 0.0357 -0.0319 0.0729 6 -0.3953 -0.7876 -0.2906 0.2167 -0.5220 7 -0.5496 0.4023 -0.0245 0.2665 0.7498 8 0.4508 -0.6672 0.5279 -0.1502 0.4849 9 0.1100 -0.0514 0.0120 -0.0612 -0.0641 10 -0.8497 0.3911 -0.0605 0.4365 0.4639 11 0.1578 1.0514 -0.2024 -0.2629 0.0610 12 -0.1059 -0.0490 -0.3131 -0.2038 -0.8640 13 0.0350 0.0703 0.0419 0.0857 0.0139 14 -0.2485 -0.5392 -0.2845 -0.5886 -0.1116 15 0.1877 0.0245 0.4880 0.8825 -0.4899 16 0.2807 -0.0975 -0.6330 0.6173 0.2035 17 -0.0052 -0.0026 -0.0251 -0.0995 0.0184 18 0.0273 0.0312 0.1838 0.6881 -0.1126 19 0.6344 0.2504 -0.0688 0.9024 -0.1071 20 -0.2089 0.2765 0.8465 0.2527 -0.3077 21 -0.3433 -0.3591 0.0267 0.1570 0.4087 22 -0.4455 0.1281 -0.2069 0.0181 -0.3986 23 0.0718 -0.2794 -0.5375 -0.0155 0.2056 24 0.1776 -0.3173 -0.5155 0.2752 0.0710 25 -0.5171 -0.0063 0.4995 -0.1573 -0.0979 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661322981E+00 2 -1.19419351124575E-03 1.02672002988404E+00 3 1.61246409558143E-03 -3.20120746096532E-02 1.03585739343694E+00 4 -8.75976015831764E-04 1.73906567296059E-02 -2.39020157744366E-02 1.00484429372555E+00 5 1.68765016423413E-03 -4.65022192445573E-02 8.24522915267509E-03 -6.67218059901553E-02 6 -4.65022192445573E-02 4.13198718178256E-01 -9.71380661974974E-02 3.65291134514330E-01 7 2.23303940650957E-03 -6.41300746173952E-02 3.00267139025278E-01 2.62087260279503E-02 8 6.69285528802119E-02 -3.68473118865119E-01 2.62087260279502E-02 -3.51069883102485E-01 9 1.68404957201434E-03 -4.64179937805975E-02 6.04615406710362E-02 2.89770263930217E-02 10 -4.64179937805974E-02 4.13283978599792E-01 -3.60122493599154E-01 -1.14962271672879E-01 11 5.48515435609089E-02 -2.74146027136529E-01 1.84055302589664E-01 2.85926764620289E-01 12 3.80197277497713E-02 -2.53546925937062E-01 2.85926764620289E-01 -1.33572808581512E-01 13 1.33671274851908E-03 -3.69121364269498E-02 -4.92887419681684E-02 2.90621561476996E-02 14 -3.69121364269496E-02 3.21761906561307E-01 2.94861345684367E-01 -1.73887625324470E-01 15 -4.93558658327173E-02 2.97105332219394E-01 1.93692602881403E-01 -2.17274674482606E-01 16 2.90996695582758E-02 -1.75141718615753E-01 -2.17274674482607E-01 -4.65969063945285E-02 17 9.07317912998937E-05 -2.83520863745795E-03 -4.34107780569790E-03 4.03382594854282E-04 18 -2.83520863745811E-03 5.35803273055225E-02 7.01405668251167E-02 -6.50205756542946E-03 19 -4.34714932201370E-03 7.03768662584821E-02 8.97188201763770E-02 -1.00169446415530E-02 20 4.05314902058905E-04 -6.57726169464797E-03 -1.00169446415536E-02 -1.74203383733116E-02 21 7.26173290236443E-03 -1.03225315776486E-01 -3.40411943703932E-02 -1.02660315242254E-01 22 7.33442792050568E-03 -1.04043079305297E-01 6.80884684830994E-02 8.51504822011921E-02 23 1.62643344264220E-03 -2.84596050709532E-02 -3.39525921987948E-02 -1.06101323020484E-02 24 6.80320894464443E-03 -9.45377577666447E-02 -6.01782556691534E-02 9.53284942502892E-02 25 3.58572767087583E-04 -7.33290327605139E-03 -9.22791703148206E-03 2.37215033932071E-03 column 5 6 7 8 row 5 1.00004324497757E+00 6 -1.39940518932385E-03 1.03043078933937E+00 7 1.83413374768891E-03 -3.51866068113125E-02 1.03737856819018E+00 8 1.12381808259336E-03 -2.15596845374449E-02 2.87027273598810E-02 1.00812097223620E+00 9 1.78566726048245E-03 -4.90151261711221E-02 6.46008894083093E-02 -2.85747638844580E-02 10 -4.90151261711221E-02 4.27194209373206E-01 -3.70431602278076E-01 1.03975148332484E-01 11 -5.92000831389676E-02 2.88970569579952E-01 -2.02683376709765E-01 2.80702520643016E-01 12 3.84597222344209E-02 -2.53071204589306E-01 2.80702520643016E-01 1.62551555303719E-01 13 8.76542602638888E-05 -2.76244212348108E-03 -1.99106276461375E-03 3.44743746881677E-03 14 -2.76244212348117E-03 5.41446632521813E-02 3.07266217097102E-02 -5.63271075051641E-02 15 -2.31196699822931E-03 4.00579444300172E-02 4.99960674021626E-03 -4.52302496036506E-02 16 3.50809810909600E-03 -5.80910107247886E-02 -4.52302496036513E-02 5.85600202840242E-02 17 2.16486461507646E-05 -7.24833917314380E-04 -9.24087580312430E-04 5.95649838645102E-04 18 -7.24833917314126E-04 1.77056507837567E-02 2.01698878390076E-02 -1.30694145820662E-02 19 -9.38698375860124E-04 2.07154589893240E-02 2.16552725674009E-02 -1.73057362724521E-02 20 5.96195905368841E-04 -1.30898048647020E-02 -1.73057362724517E-02 6.10495651641126E-03 21 7.24185597015828E-02 -4.85158176227084E-01 -3.87646635513397E-01 -2.44870158194097E-01 22 7.60025057572236E-03 -1.07071601680210E-01 7.21749360225718E-02 -8.52955834609315E-02 23 1.63619730961060E-03 -2.86104833995490E-02 -3.49599001426046E-02 7.42515377551793E-03 24 4.86890871453403E-04 -1.01150999255057E-02 -6.86459716114740E-04 7.98653410032522E-03 25 8.57532785648683E-05 -1.94671199608696E-03 -2.05945182326264E-03 1.39173802293841E-03 column 9 10 11 12 row 9 1.00004431976739E+00 10 -1.43251468769443E-03 1.03101705641428E+00 11 -5.03210072378515E-05 9.60394466807847E-04 9.90356031444511E-01 12 2.20147620896118E-03 -4.20159628344057E-02 -1.49871528757163E-03 1.05588854685829E+00 13 9.84398309421365E-05 -3.08246685905960E-03 4.49221316880096E-03 3.71762474480658E-05 14 -3.08246685905952E-03 5.87833058763102E-02 -7.02933708297132E-02 -2.09918937845903E-03 15 -4.69659989397537E-03 7.62844489812410E-02 -9.15420161193704E-02 -1.67838924265275E-03 16 1.88285473366624E-04 -4.50964878569369E-03 -1.67838924265309E-03 2.24208842173598E-02 17 3.60530803261357E-06 -1.32630103134526E-04 1.48495333270990E-04 3.72711348421225E-05 18 -1.32630103134285E-04 4.16176224180063E-03 -4.15230225015907E-03 -1.15559783125655E-03 19 -1.98163313048187E-04 5.84929790686276E-03 -6.06059880460224E-03 -1.72091180890731E-03 20 -7.06732298556123E-06 1.23630399396469E-04 -1.72091180890763E-03 9.84000626056052E-04 21 7.64980448136245E-03 -1.07588097748170E-01 -1.11543217794894E-01 1.35925811308207E-02 22 7.22553672562672E-02 -4.84617381354925E-01 8.67887505337880E-03 -4.57979996765450E-01 23 1.49124353898511E-04 -3.39888452059282E-03 -2.40534043758206E-04 1.49620531137155E-03 24 2.46073561524549E-03 -4.08718485277385E-02 4.49906131449158E-02 -2.06453666903514E-02 25 3.20609393754182E-05 -7.74460318782340E-04 8.12069721696500E-04 3.41150163157219E-05 column 13 14 15 16 row 13 1.00000001057942E+00 14 -4.57863255484171E-07 1.00001920229192E+00 15 -6.20667144335440E-07 2.56007089202929E-05 1.00003334929638E+00 16 3.51678999887563E-07 -1.45057327290282E-05 -2.05398816981919E-05 1.00000873730346E+00 17 1.90657711687510E-03 -5.12914658618647E-02 7.33497047577372E-02 3.08338077708609E-02 18 -5.12914658618645E-02 3.88095007506353E-01 -3.62345787097318E-01 -1.52319990064046E-01 19 -7.33498155308637E-02 3.62350661851690E-01 -2.48222848498707E-01 -2.00498696547768E-01 20 -3.08337664264401E-02 1.52318170634535E-01 -2.00498696547767E-01 1.44449821727729E-01 21 1.81045205304618E-03 -3.14047861810445E-02 -6.74817284548472E-03 3.84011495068698E-02 22 2.18398615539211E-03 -3.68767456508125E-02 -4.24100898819215E-02 -1.70598261472002E-02 23 7.46810070881115E-03 -1.01604305238544E-01 8.10587906415171E-02 9.06759191029284E-02 24 7.18429812037829E-02 -4.80364943723679E-01 -4.84410181340260E-02 -4.59310364948502E-01 25 7.71139086578054E-03 -1.04214224196272E-01 1.24366892049592E-01 -7.01733326471260E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06873931700435E-09 1.00000009588352E+00 19 -3.17842285477155E-09 1.46420236782352E-07 1.00000022275423E+00 20 7.73051489087653E-10 -3.56121431280797E-08 -5.68159018998760E-08 1.00000000297290E+00 21 1.79708477883236E-03 -3.09813639639156E-02 -2.33485250209584E-02 3.13278956749947E-02 22 1.16806601332345E-04 -2.63025276997008E-03 -3.16524622981558E-03 -1.02960017918323E-03 23 7.26000472611714E-02 -4.83072597877543E-01 7.89985045130913E-02 4.56798990489670E-01 24 8.06616240659979E-03 -1.07984591684837E-01 -8.29353781265473E-02 -9.85157559583567E-02 25 7.25787187500433E-02 -4.82995827925926E-01 3.74807175593043E-01 -2.72729495000757E-01 column 21 22 23 24 row 21 1.00043512412576E+00 22 5.41029562620323E-02 1.00044122626969E+00 23 8.54871949120606E-02 1.60122679160036E-03 1.00000092714634E+00 24 4.84742970475839E-03 6.18460064781804E-02 1.72713060492943E-02 1.00000668185837E+00 25 4.22922382526819E-03 8.09833730782247E-04 1.47422469157787E-01 5.57642608581906E-02 column 25 row 25 1.00000001559324E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 30.39 0.08 10.49 5.28 5.57 2.07 0.87 1.03 0.07 0.09 8.50 1.27 7.14 20.60 3: 0.93 4.81 0.53 6.25 7.30 4.85 0.01 0.30 20.47 0.49 4.97 1.63 3.91 0.77 4: 0.25 1.02 8.22 10.52 0.30 2.90 0.18 1.86 0.01 22.95 2.90 0.79 4.40 0.00 6: 24.93 4.10 12.89 7.44 5.78 0.44 0.70 0.08 0.02 0.07 3.01 0.25 20.38 3.41 7: 1.40 1.29 0.00 7.87 4.15 9.30 6.33 3.15 14.70 0.24 2.65 5.80 0.01 1.91 8: 0.78 0.12 2.48 7.40 13.18 0.59 0.01 2.75 0.35 20.87 2.30 0.43 0.48 8.04 10: 25.02 5.01 0.00 24.68 0.15 0.46 1.01 0.12 0.01 0.11 0.87 9.14 5.84 12.50 11: 0.01 0.57 11.43 0.09 8.18 2.48 1.83 1.66 21.80 0.97 0.35 1.33 3.88 4.40 12: 2.16 0.46 0.23 4.14 8.43 11.93 0.39 7.33 0.01 12.83 8.05 0.04 0.16 0.45 14: 6.93 32.65 6.51 0.10 6.99 2.54 0.87 0.73 0.90 0.06 4.75 5.00 1.04 10.52 15: 0.43 2.51 10.35 1.14 0.09 6.57 7.12 6.21 12.49 0.28 5.92 0.16 6.03 0.37 16: 0.33 0.26 0.58 2.35 1.79 10.80 13.78 8.28 5.15 5.48 10.90 9.82 0.09 0.75 18: 1.66 32.36 15.75 2.66 5.46 0.64 -0.01 0.05 0.04 0.04 2.32 0.18 12.47 7.50 19: 0.39 2.15 1.38 0.85 4.45 0.99 32.47 0.74 5.36 0.09 0.58 1.28 0.77 0.01 20: 0.01 0.44 0.25 0.39 1.12 15.32 3.84 25.33 0.31 2.92 2.69 10.06 3.37 0.34 21: 1.78 0.18 5.22 3.36 10.96 3.19 3.80 0.03 10.79 7.19 14.18 5.73 5.60 1.37 22: 1.76 0.37 0.11 12.91 3.74 6.49 0.00 5.96 0.05 15.13 13.17 7.56 1.95 8.04 23: 0.19 3.74 5.54 0.18 3.57 10.56 0.19 18.92 0.92 2.41 0.77 9.44 16.38 6.38 24: 0.61 4.00 3.10 0.53 5.25 7.65 6.05 10.49 1.76 6.77 1.29 24.81 1.87 9.74 25: 0.10 3.91 4.96 1.87 3.54 0.24 20.57 4.99 4.81 1.01 9.86 5.32 4.39 3.07 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.12 0.92 0.96 2.00 1.13 0.97 0.97 2.00 1.13 0.98 0.96 2.00 1.16 0.94 0.98 2.00 1.17 0.98 1.00 0.93 0.93 0.92 0.92 0.92 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859451082652E-01 2 1.76934143120878E-01 9.90534117369465E-01 3 -1.76115239743223E-01 1.83874051384493E-01 9.90321774039173E-01 4 -1.74731220355011E-01 -1.65245111191701E-02 1.85447887876744E-02 9.99997099108784E-01 5 -1.83396312535260E-02 -4.97750720655728E-03 6.82035198340092E-04 2.28731665032175E-01 column 5 row 5 9.99999989154207E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.54 0.02 30.12 0.04 35.29 2: 5.07 49.08 11.36 8.61 25.89 3: 4.79 50.88 9.47 9.38 25.49 4: 37.63 0.00 11.11 40.91 10.35 5: 17.98 0.03 37.94 41.07 2.98 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.29 1.31 1.30 0.97 1.12 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814054891735E+00 2 2.20394906265217E-01 1.00946588263054E+00 3 2.20189751717363E-01 2.30308170415368E-01 1.00967822596083E+00 4 1.75083936263201E-01 1.80468384250771E-02 1.99630343478564E-02 1.00000290089122E+00 5 1.83669430471172E-02 5.04185143474166E-03 9.47188354825934E-04 2.28732102561271E-01 column 5 row 5 1.00000001084579E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.73 0.01 30.97 0.18 34.11 2: 26.54 8.06 12.64 47.19 5.57 3: 26.61 8.37 8.64 52.61 3.77 4: 9.62 41.56 10.96 0.00 37.85 5: 2.50 41.99 36.78 0.03 18.71 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.69 0.69 0.70 1.02 0.89 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963386770187E-01 2 1.19419351124664E-03 9.73279970115960E-01 3 -1.61246409558142E-03 3.20120746096531E-02 9.64142606563060E-01 4 8.75976015831681E-04 -1.73906567296060E-02 2.39020157744367E-02 9.95155706274455E-01 5 1.46796799755207E-03 -3.97005406351374E-02 -2.23303940650956E-03 -6.69285528802119E-02 6 -3.97005406351375E-02 2.89879883562816E-01 6.41300746173952E-02 3.68473118865119E-01 7 -8.24522915267519E-03 9.71380661974977E-02 9.49247743495294E-02 2.12995874023625E-02 8 6.67218059901550E-02 -3.65291134514329E-01 2.12995874023628E-02 -3.07705982253471E-01 9 -1.46083136670439E-03 3.95120206493367E-02 -5.48515435609090E-02 -3.80197277497712E-02 10 3.95120206493370E-02 -2.88507916755550E-01 2.74146027136529E-01 2.53546925937063E-01 11 -6.04615406710366E-02 3.60122493599154E-01 -2.09905106519394E-01 -1.73216420233084E-01 12 -2.89770263930219E-02 1.14962271672879E-01 -1.73216420233083E-01 -4.02941904015285E-03 13 -1.33542261056144E-03 3.68622108960940E-02 4.93558658327174E-02 -2.90996695582757E-02 14 3.68622108960940E-02 -3.20021777650851E-01 -2.97105332219394E-01 1.75141718615753E-01 15 4.92887419681685E-02 -2.94861345684366E-01 -1.96487725330575E-01 2.19033902046761E-01 16 -2.90621561476997E-02 1.73887625324470E-01 2.19033902046761E-01 4.59664455092726E-02 17 -9.06335160418794E-05 2.83110044649916E-03 4.34714932201358E-03 -4.05314902059266E-04 18 2.83110044649925E-03 -5.34167139358794E-02 -7.03768662584820E-02 6.57726169464775E-03 19 4.34107780569803E-03 -7.01405668251162E-02 -9.00565762028855E-02 1.01331303095649E-02 20 -4.03382594854503E-04 6.50205756542980E-03 1.01331303095653E-02 1.74106731760303E-02 21 6.42007563127652E-03 -8.62598250078173E-02 -5.57488510350129E-02 -1.06710928257432E-01 22 -6.48893923736702E-03 8.70071618212736E-02 -5.96121949287391E-02 -1.05638657529888E-01 23 -1.61264597646021E-03 2.81103576245007E-02 3.44231523796487E-02 1.05622095655988E-02 24 -6.77159464193157E-03 9.37612750825952E-02 6.09673920656765E-02 -9.60157931697031E-02 25 -3.57420965459715E-04 7.30168582022313E-03 9.26784469545592E-03 -2.38728668931938E-03 column 5 6 7 8 row 5 9.99956755022434E-01 6 1.39940518932454E-03 9.69569210660627E-01 7 -1.83413374768856E-03 3.51866068113120E-02 9.62621431809822E-01 8 -1.12381808259320E-03 2.15596845374450E-02 -2.87027273598802E-02 9.91879027763803E-01 9 1.54877368012589E-03 -4.17064966835814E-02 5.92000831389675E-02 -3.84597222344213E-02 10 -4.17064966835813E-02 2.96853088097549E-01 -2.88970569579953E-01 2.53071204589306E-01 11 -6.46008894083091E-02 3.70431602278076E-01 -2.16452502346384E-01 1.70514053145296E-01 12 2.85747638844581E-02 -1.03975148332484E-01 1.70514053145297E-01 7.31052482140519E-03 13 -8.18352223587719E-05 2.54982362376314E-03 2.31196699822940E-03 -3.50809810909593E-03 14 2.54982362376329E-03 -4.75749950741315E-02 -4.00579444300165E-02 5.80910107247876E-02 15 1.99106276461385E-03 -3.07266217097095E-02 -1.81026050171452E-02 4.79948800485362E-02 16 -3.44743746881663E-03 5.63271075051640E-02 4.79948800485357E-02 -5.75602920446133E-02 17 -2.14173512175237E-05 7.15383317236408E-04 9.38698375859781E-04 -5.96195905369393E-04 18 7.15383317236514E-04 -1.73427896199093E-02 -2.07154589893237E-02 1.30898048647022E-02 19 9.24087580312270E-04 -2.01698878390071E-02 -2.24726000043181E-02 1.73386880413150E-02 20 -5.95649838644764E-04 1.30694145820663E-02 1.73386880413147E-02 -6.04184383406801E-03 21 7.21185147203538E-02 -4.78609494742156E-01 -3.95004564885366E-01 -2.49417055784015E-01 22 6.72519135864900E-03 -8.94933459053465E-02 6.45253583923736E-02 -1.06843083237147E-01 23 -1.62191651866999E-03 2.82491751220818E-02 3.54420867154320E-02 -7.34239663685417E-03 24 -2.70924346850486E-04 5.29989685485254E-03 6.40812928053272E-03 -1.08182647348323E-02 25 -8.27377877272460E-05 1.86681259517529E-03 2.16732601662004E-03 -1.40695559066151E-03 column 9 10 11 12 row 9 9.99955680232617E-01 10 1.43251468769514E-03 9.68982943585723E-01 11 5.03210072378695E-05 -9.60394466808263E-04 1.00964396855549E+00 12 -2.20147620896169E-03 4.20159628344055E-02 1.49871528757123E-03 9.44111453141706E-01 13 9.30344964202462E-05 -2.88436756348148E-03 4.69659989397488E-03 -1.88285473366794E-04 14 -2.88436756348177E-03 5.26199539523240E-02 -7.62844489812406E-02 4.50964878569394E-03 15 -4.49221316880090E-03 7.02933708297130E-02 -9.65447855678071E-02 5.40471799919388E-03 16 -3.71762474481638E-05 2.09918937845950E-03 5.40471799919327E-03 1.60256597681799E-02 17 2.64037690039300E-06 -9.49133787808080E-05 1.98163313048484E-04 7.06732298563569E-06 18 -9.49133787805437E-05 2.82199929029848E-03 -5.84929790686236E-03 -1.23630399396313E-04 19 -1.48495333271064E-04 4.15230225015879E-03 -8.12830849588999E-03 -3.02264405545575E-04 20 -3.72711348422955E-05 1.15559783125665E-03 -3.02264405545794E-04 3.86453921302585E-04 21 6.78136071355113E-03 -9.01309882347931E-02 -1.25384647962444E-01 -4.41229405614682E-03 22 7.19498591056644E-02 -4.77957595678740E-01 8.87027349029530E-03 -4.66772209764523E-01 23 -6.94488846379786E-06 1.49271166628908E-04 4.26583793799928E-03 9.14187837364592E-05 24 2.40383300563744E-03 -3.95092137886612E-02 4.59614211180001E-02 -2.21952691003629E-02 25 2.50272438506560E-05 -5.92413992248159E-04 1.02131117987338E-03 -9.78179852406195E-05 column 13 14 15 16 row 13 9.99999989420577E-01 14 4.57863256348064E-07 9.99980797708075E-01 15 6.20667144305949E-07 -2.56007089202938E-05 9.99966650703623E-01 16 -3.51678999980370E-07 1.45057327294654E-05 2.05398816980627E-05 9.99991262696542E-01 17 1.90657544934992E-03 -5.12913905256028E-02 7.33498155308637E-02 3.08337664264402E-02 18 -5.12913905256026E-02 3.88091658389748E-01 -3.62350661851690E-01 -1.52318170634534E-01 19 -7.33497047577369E-02 3.62345787097318E-01 -2.48229879556789E-01 -2.00495909008768E-01 20 -3.08338077708607E-02 1.52319990064046E-01 -2.00495909008768E-01 1.44449218849384E-01 21 -1.75725239812846E-03 3.01269142052108E-02 5.03283528136361E-03 -3.83552864751278E-02 22 2.13619152725877E-03 -3.57231928965510E-02 -4.15560349504380E-02 -1.83535898748229E-02 23 7.46752725471552E-03 -1.01588540197148E-01 8.10799850168990E-02 9.06717257846297E-02 24 7.18418966713886E-02 -4.80335511414993E-01 -4.84095516982680E-02 -4.59335488539439E-01 25 7.71135289540675E-03 -1.04213134936422E-01 1.24368277219786E-01 -7.01791023661636E-03 column 17 18 19 20 row 17 9.99999999955722E-01 18 2.06873956506981E-09 9.99999904116477E-01 19 3.17842274027980E-09 -1.46420237011335E-07 9.99999777245767E-01 20 -7.73051697417100E-10 3.56121437053089E-08 5.68159015910952E-08 9.99999997027101E-01 21 -1.79404935602996E-03 3.09009500073598E-02 2.32391301568050E-02 -3.13352409936454E-02 22 9.85073509561333E-05 -2.17130537750253E-03 -2.70153933118445E-03 -1.44205244471993E-03 23 7.26000076900180E-02 -4.83071463294647E-01 7.90000597866806E-02 4.56798836530281E-01 24 8.06596806690080E-03 -1.07979145955919E-01 -8.29288373637536E-02 -9.85193875131666E-02 25 7.25787150365789E-02 -4.82995718655931E-01 3.74807320393682E-01 -2.72729537531246E-01 column 21 22 23 24 row 21 9.99564875874239E-01 22 5.08727335191140E-02 9.99558773730311E-01 23 -8.54230372968661E-02 -1.16579034500148E-04 9.99999072853659E-01 24 -3.31049531000550E-03 6.15936092647979E-02 1.72514469085254E-02 9.99993318141631E-01 25 -4.20779363549012E-03 7.39326703144140E-04 1.47422138430747E-01 5.57631605211905E-02 column 25 row 25 9.99999984406762E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 26.70 0.29 21.08 0.28 1.56 8.14 0.52 0.01 0.03 0.25 2.40 6.66 9.12 0.51 3: 0.72 2.10 1.07 4.80 8.82 1.66 1.03 2.66 14.16 9.90 0.21 19.58 0.10 2.80 4: 0.16 6.80 0.51 3.60 1.62 1.90 20.03 0.73 2.82 7.13 9.89 0.14 1.54 2.28 6: 4.53 33.43 11.37 2.00 3.66 3.32 0.22 0.40 0.03 0.26 0.41 0.49 15.69 0.01 7: 0.65 1.11 0.46 1.57 0.75 14.27 0.10 22.16 7.23 0.36 0.41 11.75 2.85 0.01 8: 2.02 1.86 2.15 1.31 5.34 0.93 19.21 3.41 4.84 5.24 6.74 2.00 0.27 4.52 10: 3.78 39.82 3.83 5.08 1.35 4.10 0.01 0.85 0.52 0.05 0.20 1.52 8.42 4.12 11: 2.71 1.74 4.98 0.03 8.05 5.51 4.55 0.38 16.79 0.13 1.07 6.32 0.01 3.15 12: 0.01 0.01 0.01 0.00 2.88 10.67 0.34 34.10 0.24 1.59 10.42 0.27 0.92 11.68 14: 32.02 0.00 5.30 19.72 0.26 0.41 0.04 0.00 0.03 0.00 0.00 15.17 0.95 7.28 15: 0.00 0.36 9.48 2.44 0.39 4.48 11.57 0.80 15.32 2.00 1.17 8.71 2.21 1.39 16: 0.72 0.18 0.03 3.99 21.03 0.10 0.06 0.47 4.18 18.13 14.56 1.78 0.79 3.49 18: 15.87 0.44 27.56 13.90 0.12 0.46 0.02 0.05 0.30 0.01 0.06 2.45 9.61 1.89 19: 2.04 0.01 0.20 6.94 8.55 8.92 0.94 0.06 20.10 1.04 0.24 0.32 2.58 6.79 20: 0.18 0.01 0.36 3.19 9.40 0.00 20.59 1.67 0.19 14.21 10.16 1.44 2.11 1.29 21: 0.72 5.34 1.55 1.35 1.77 16.01 4.37 13.27 0.59 0.68 5.82 9.55 13.00 0.55 22: 0.56 6.24 0.63 1.06 4.37 14.02 0.19 18.07 0.00 0.58 7.70 1.78 9.90 22.94 23: 1.77 0.15 3.64 10.60 2.02 0.17 14.24 0.74 0.66 12.23 7.73 0.02 11.47 0.01 24: 3.46 0.08 0.80 11.69 8.63 0.07 0.08 0.06 5.22 16.04 13.99 3.60 1.97 14.04 25: 1.45 0.05 5.02 6.46 9.43 4.84 1.86 0.10 6.73 10.15 6.82 6.52 6.63 11.30 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.18 0.94 0.91 2.00 1.18 0.97 0.93 2.00 1.19 0.90 1.00 2.00 1.15 0.94 0.98 2.00 1.17 0.98 1.00 0.91 0.91 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 6 A.g 30.39% 2 S -9.897 2.00 1 C 25.02% 2 S -9.897 2.00 3 C 24.93% 2 S -9.897 2.00 2 C 6.93% 2 S -9.897 2.00 6 C 2.16% 1 P:y -0.665 0.67 3 C 1.78% 1 S -3.310 1.00 11 H 1.76% 1 S -3.310 1.00 12 H 1.66% 2 S -9.897 2.00 7 C 1.40% 1 P:x -0.665 0.67 2 C -18.237 2.00 6 B.u 32.02% 2 S -9.897 2.00 6 C 26.70% 2 S -9.897 2.00 1 C 15.87% 2 S -9.897 2.00 7 C 4.53% 2 S -9.897 2.00 2 C 3.78% 2 S -9.897 2.00 3 C 3.46% 1 S -3.310 1.00 15 H 2.71% 1 P:x -0.665 0.67 3 C 2.04% 1 P:x -0.665 0.67 7 C 2.02% 1 P:y -0.665 0.67 2 C 1.77% 1 S -3.310 1.00 14 H 1.45% 1 S -3.310 1.00 16 H -17.332 2.00 7 A.g 32.65% 2 S -9.897 2.00 6 C 32.36% 2 S -9.897 2.00 7 C 5.01% 2 S -9.897 2.00 3 C 4.81% 1 P:x -0.665 0.67 1 C 4.10% 2 S -9.897 2.00 2 C 4.00% 1 S -3.310 1.00 15 H 3.91% 1 S -3.310 1.00 16 H 3.74% 1 S -3.310 1.00 14 H 2.51% 1 P:x -0.665 0.67 6 C 2.15% 1 P:x -0.665 0.67 7 C 1.29% 1 P:x -0.665 0.67 2 C 1.02% 1 P:y -0.665 0.67 1 C -16.909 2.00 7 B.u 39.82% 2 S -9.897 2.00 3 C 33.43% 2 S -9.897 2.00 2 C 6.80% 1 P:y -0.665 0.67 1 C 6.24% 1 S -3.310 1.00 12 H 5.34% 1 S -3.310 1.00 11 H 2.10% 1 P:x -0.665 0.67 1 C 1.86% 1 P:y -0.665 0.67 2 C 1.74% 1 P:x -0.665 0.67 3 C 1.11% 1 P:x -0.665 0.67 2 C -16.088 2.00 8 B.u 27.56% 2 S -9.897 2.00 7 C 21.08% 2 S -9.897 2.00 1 C 11.37% 2 S -9.897 2.00 2 C 9.48% 1 P:x -0.665 0.67 6 C 5.30% 2 S -9.897 2.00 6 C 5.02% 1 S -3.310 1.00 16 H 4.98% 1 P:x -0.665 0.67 3 C 3.83% 2 S -9.897 2.00 3 C 3.64% 1 S -3.310 1.00 14 H 2.15% 1 P:y -0.665 0.67 2 C 1.55% 1 S -3.310 1.00 11 H 1.07% 1 P:x -0.665 0.67 1 C -14.168 2.00 8 A.g 15.75% 2 S -9.897 2.00 7 C 12.89% 2 S -9.897 2.00 2 C 11.43% 1 P:x -0.665 0.67 3 C 10.49% 2 S -9.897 2.00 1 C 10.35% 1 P:x -0.665 0.67 6 C 8.22% 1 P:y -0.665 0.67 1 C 6.51% 2 S -9.897 2.00 6 C 5.54% 1 S -3.310 1.00 14 H 5.22% 1 S -3.310 1.00 11 H 4.96% 1 S -3.310 1.00 16 H 3.10% 1 S -3.310 1.00 15 H 2.48% 1 P:y -0.665 0.67 2 C 1.38% 1 P:x -0.665 0.67 7 C -13.399 2.00 9 A.g 24.68% 2 S -9.897 2.00 3 C 12.91% 1 S -3.310 1.00 12 H 10.52% 1 P:y -0.665 0.67 1 C 7.87% 1 P:x -0.665 0.67 2 C 7.44% 2 S -9.897 2.00 2 C 7.40% 1 P:y -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 1 C 5.28% 2 S -9.897 2.00 1 C 4.14% 1 P:y -0.665 0.67 3 C 3.36% 1 S -3.310 1.00 11 H 2.66% 2 S -9.897 2.00 7 C 2.35% 1 P:y -0.665 0.67 6 C 1.87% 1 S -3.310 1.00 16 H 1.14% 1 P:x -0.665 0.67 6 C -12.771 2.00 9 B.u 19.72% 2 S -9.897 2.00 6 C 13.90% 2 S -9.897 2.00 7 C 11.69% 1 S -3.310 1.00 15 H 10.60% 1 S -3.310 1.00 14 H 6.94% 1 P:x -0.665 0.67 7 C 6.46% 1 S -3.310 1.00 16 H 5.08% 2 S -9.897 2.00 3 C 4.80% 1 P:x -0.665 0.67 1 C 3.99% 1 P:y -0.665 0.67 6 C 3.60% 1 P:y -0.665 0.67 1 C 3.19% 1 P:y -0.665 0.67 7 C 2.44% 1 P:x -0.665 0.67 6 C 2.00% 2 S -9.897 2.00 2 C 1.57% 1 P:x -0.665 0.67 2 C 1.35% 1 S -3.310 1.00 11 H 1.31% 1 P:y -0.665 0.67 2 C 1.06% 1 S -3.310 1.00 12 H -12.178 2.00 10 A.g 13.18% 1 P:y -0.665 0.67 2 C 10.96% 1 S -3.310 1.00 11 H 8.43% 1 P:y -0.665 0.67 3 C 8.18% 1 P:x -0.665 0.67 3 C 7.30% 1 P:x -0.665 0.67 1 C 6.99% 2 S -9.897 2.00 6 C 5.78% 2 S -9.897 2.00 2 C 5.57% 2 S -9.897 2.00 1 C 5.46% 2 S -9.897 2.00 7 C 5.25% 1 S -3.310 1.00 15 H 4.45% 1 P:x -0.665 0.67 7 C 4.15% 1 P:x -0.665 0.67 2 C 3.74% 1 S -3.310 1.00 12 H 3.57% 1 S -3.310 1.00 14 H 3.54% 1 S -3.310 1.00 16 H 1.79% 1 P:y -0.665 0.67 6 C 1.12% 1 P:y -0.665 0.67 7 C -10.806 2.00 11 A.g 15.32% 1 P:y -0.665 0.67 7 C 11.93% 1 P:y -0.665 0.67 3 C 10.80% 1 P:y -0.665 0.67 6 C 10.56% 1 S -3.310 1.00 14 H 9.30% 1 P:x -0.665 0.67 2 C 7.65% 1 S -3.310 1.00 15 H 6.57% 1 P:x -0.665 0.67 6 C 6.49% 1 S -3.310 1.00 12 H 4.85% 1 P:x -0.665 0.67 1 C 3.19% 1 S -3.310 1.00 11 H 2.90% 1 P:y -0.665 0.67 1 C 2.54% 2 S -9.897 2.00 6 C 2.48% 1 P:x -0.665 0.67 3 C 2.07% 2 S -9.897 2.00 1 C -10.355 2.00 10 B.u 21.03% 1 P:y -0.665 0.67 6 C 9.43% 1 S -3.310 1.00 16 H 9.40% 1 P:y -0.665 0.67 7 C 8.82% 1 P:x -0.665 0.67 1 C 8.63% 1 S -3.310 1.00 15 H 8.55% 1 P:x -0.665 0.67 7 C 8.05% 1 P:x -0.665 0.67 3 C 5.34% 1 P:y -0.665 0.67 2 C 4.37% 1 S -3.310 1.00 12 H 3.66% 2 S -9.897 2.00 2 C 2.88% 1 P:y -0.665 0.67 3 C 2.02% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 11 H 1.62% 1 P:y -0.665 0.67 1 C 1.56% 2 S -9.897 2.00 1 C 1.35% 2 S -9.897 2.00 3 C -9.706 2.00 11 B.u 16.01% 1 S -3.310 1.00 11 H 14.27% 1 P:x -0.665 0.67 2 C 14.02% 1 S -3.310 1.00 12 H 10.67% 1 P:y -0.665 0.67 3 C 8.92% 1 P:x -0.665 0.67 7 C 8.14% 2 S -9.897 2.00 1 C 5.51% 1 P:x -0.665 0.67 3 C 4.84% 1 S -3.310 1.00 16 H 4.48% 1 P:x -0.665 0.67 6 C 4.10% 2 S -9.897 2.00 3 C 3.32% 2 S -9.897 2.00 2 C 1.90% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 1 C -9.292 2.00 12 B.u 20.59% 1 P:y -0.665 0.67 7 C 20.03% 1 P:y -0.665 0.67 1 C 19.21% 1 P:y -0.665 0.67 2 C 14.24% 1 S -3.310 1.00 14 H 11.57% 1 P:x -0.665 0.67 6 C 4.55% 1 P:x -0.665 0.67 3 C 4.37% 1 S -3.310 1.00 11 H 1.86% 1 S -3.310 1.00 16 H 1.03% 1 P:x -0.665 0.67 1 C -9.271 2.00 12 A.g 32.47% 1 P:x -0.665 0.67 7 C 20.57% 1 S -3.310 1.00 16 H 13.78% 1 P:y -0.665 0.67 6 C 7.12% 1 P:x -0.665 0.67 6 C 6.33% 1 P:x -0.665 0.67 2 C 6.05% 1 S -3.310 1.00 15 H 3.84% 1 P:y -0.665 0.67 7 C 3.80% 1 S -3.310 1.00 11 H 1.83% 1 P:x -0.665 0.67 3 C 1.01% 2 S -9.897 2.00 3 C -8.726 2.00 13 B.u 34.10% 1 P:y -0.665 0.67 3 C 22.16% 1 P:x -0.665 0.67 2 C 18.07% 1 S -3.310 1.00 12 H 13.27% 1 S -3.310 1.00 11 H 3.41% 1 P:y -0.665 0.67 2 C 2.66% 1 P:x -0.665 0.67 1 C 1.67% 1 P:y -0.665 0.67 7 C -8.106 2.00 14 B.u 20.10% 1 P:x -0.665 0.67 7 C 16.79% 1 P:x -0.665 0.67 3 C 15.32% 1 P:x -0.665 0.67 6 C 14.16% 1 P:x -0.665 0.67 1 C 7.23% 1 P:x -0.665 0.67 2 C 6.73% 1 S -3.310 1.00 16 H 5.22% 1 S -3.310 1.00 15 H 4.84% 1 P:y -0.665 0.67 2 C 4.18% 1 P:y -0.665 0.67 6 C 2.82% 1 P:y -0.665 0.67 1 C -8.088 2.00 13 A.g 25.33% 1 P:y -0.665 0.67 7 C 18.92% 1 S -3.310 1.00 14 H 10.49% 1 S -3.310 1.00 15 H 8.28% 1 P:y -0.665 0.67 6 C 7.33% 1 P:y -0.665 0.67 3 C 6.21% 1 P:x -0.665 0.67 6 C 5.96% 1 S -3.310 1.00 12 H 4.99% 1 S -3.310 1.00 16 H 3.15% 1 P:x -0.665 0.67 2 C 2.75% 1 P:y -0.665 0.67 2 C 1.86% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 1 C -7.369 2.00 1 A.u 34.73% 1 P:z -0.665 0.67 1 C 26.61% 1 P:z -0.665 0.67 3 C 26.54% 1 P:z -0.665 0.67 2 C 9.62% 1 P:z -0.665 0.67 6 C 2.50% 1 P:z -0.665 0.67 7 C -7.202 2.00 15 B.u 18.13% 1 P:y -0.665 0.67 6 C 16.04% 1 S -3.310 1.00 15 H 14.21% 1 P:y -0.665 0.67 7 C 12.23% 1 S -3.310 1.00 14 H 10.15% 1 S -3.310 1.00 16 H 9.90% 1 P:x -0.665 0.67 1 C 7.13% 1 P:y -0.665 0.67 1 C 5.24% 1 P:y -0.665 0.67 2 C 2.00% 1 P:x -0.665 0.67 6 C 1.59% 1 P:y -0.665 0.67 3 C 1.04% 1 P:x -0.665 0.67 7 C -6.721 2.00 14 A.g 21.80% 1 P:x -0.665 0.67 3 C 20.47% 1 P:x -0.665 0.67 1 C 14.70% 1 P:x -0.665 0.67 2 C 12.49% 1 P:x -0.665 0.67 6 C 10.79% 1 S -3.310 1.00 11 H 5.36% 1 P:x -0.665 0.67 7 C 5.15% 1 P:y -0.665 0.67 6 C 4.81% 1 S -3.310 1.00 16 H 1.76% 1 S -3.310 1.00 15 H -6.585 2.00 15 A.g 22.95% 1 P:y -0.665 0.67 1 C 20.87% 1 P:y -0.665 0.67 2 C 15.13% 1 S -3.310 1.00 12 H 12.83% 1 P:y -0.665 0.67 3 C 7.19% 1 S -3.310 1.00 11 H 6.77% 1 S -3.310 1.00 15 H 5.48% 1 P:y -0.665 0.67 6 C 2.92% 1 P:y -0.665 0.67 7 C 2.41% 1 S -3.310 1.00 14 H 1.01% 1 S -3.310 1.00 16 H -5.935 2.00 1 B.g 37.63% 1 P:z -0.665 0.67 6 C 34.54% 1 P:z -0.665 0.67 1 C 17.98% 1 P:z -0.665 0.67 7 C 5.07% 1 P:z -0.665 0.67 2 C 4.79% 1 P:z -0.665 0.67 3 C -4.654 2.00 2 A.u 41.99% 1 P:z -0.665 0.67 7 C 41.56% 1 P:z -0.665 0.67 6 C 8.37% 1 P:z -0.665 0.67 3 C 8.06% 1 P:z -0.665 0.67 2 C -4.338 2.00 2 B.g 50.88% 1 P:z -0.665 0.67 3 C 49.08% 1 P:z -0.665 0.67 2 C -3.325 2.00 3 B.g 37.94% 1 P:z -0.665 0.67 7 C 30.12% 1 P:z -0.665 0.67 1 C 11.36% 1 P:z -0.665 0.67 2 C 11.11% 1 P:z -0.665 0.67 6 C 9.47% 1 P:z -0.665 0.67 3 C 0.149 0.00 3 A.u 36.78% 1 P:z -0.665 0.67 7 C 30.97% 1 P:z -0.665 0.67 1 C 12.64% 1 P:z -0.665 0.67 2 C 10.96% 1 P:z -0.665 0.67 6 C 8.64% 1 P:z -0.665 0.67 3 C 1.419 0.00 4 A.u 52.61% 1 P:z -0.665 0.67 3 C 47.19% 1 P:z -0.665 0.67 2 C 1.816 0.00 4 B.g 41.07% 1 P:z -0.665 0.67 7 C 40.91% 1 P:z -0.665 0.67 6 C 9.38% 1 P:z -0.665 0.67 3 C 8.61% 1 P:z -0.665 0.67 2 C 3.570 0.00 5 A.u 37.85% 1 P:z -0.665 0.67 6 C 34.11% 1 P:z -0.665 0.67 1 C 18.71% 1 P:z -0.665 0.67 7 C 5.57% 1 P:z -0.665 0.67 2 C 3.77% 1 P:z -0.665 0.67 3 C 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222463824401878 931.2406 21474.92 89851.07 Delta V^Pauli Coulomb: -14.742661771857671 -401.1682 -9251.16 -38706.85 Delta V^Pauli LDA-XC: -3.859650105541339 -105.0264 -2421.97 -10133.51 Delta V^Pauli GGA-Exchange: 0.344896686384560 9.3851 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346862223001402 -9.4386 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618186410386024 424.9925 9800.56 41005.54 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618186410386024 424.9925 9800.56 41005.54 Electrostatic Interaction: -2.633532740596591 -71.6621 -1652.57 -6914.34 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984653669789433 353.3304 8147.99 34091.20 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A.g: -8.256283579628978 -224.6649 -5180.90 -21676.87 B.g: -0.810256468953521 -22.0482 -508.44 -2127.33 A.u: -0.723983090318325 -19.7006 -454.31 -1900.82 B.u: -8.356155212752498 -227.3826 -5243.57 -21939.08 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147606079202305 -493.8215 -11387.80 -47646.53 Alternative Decomposition Orb.Int. Kinetic: -46.665293853305855 -1269.8273 -29282.92 -122519.71 Coulomb: 25.782301390545364 701.5721 16178.64 67691.42 XC: 2.735386383558259 74.4337 1716.48 7181.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147606079202234 -493.8215 -11387.80 -47646.53 Residu (E=Steric+OrbInt+Res): 0.000001967199397 0.0001 0.00 0.01 Total Bonding Energy: -5.162950442213475 -140.4910 -3239.80 -13555.32 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633532740596591 -71.6621 -1652.57 -6914.34 Kinetic Energy: -12.442830028903977 -338.5866 -7807.99 -32668.65 Coulomb (Steric+OrbInt) Energy: 11.039641585887091 300.4039 6927.48 28984.57 XC Energy: -1.126229258599921 -30.6463 -706.72 -2956.91 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162950442213398 -140.4910 -3239.80 -13555.32 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007144649 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333522458580745 -1315.2221 -30329.75 -126899.65 Exchange GGA: -6.411195850168543 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490949996982 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691209258746269 -1542.6463 -35574.27 -148842.75 =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72341478 2) C 14.73689422 3) C 14.73768710 4) C 14.72341478 5) C 14.73689422 6) H 1.14698134 7) H 1.14800032 8) H 1.14698134 9) C 14.73613827 10) C 14.75133134 11) H 1.14954612 12) H 1.15324100 13) H 1.14884319 14) C 14.73613827 15) H 1.15324100 16) C 14.75133134 17) H 1.14954612 18) H 1.14884319 19) C 14.73768710 20) H 1.14800032 ======================== No memory problems found ======================== Maximum number of active allocate calls: 919 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 147.96 System= 4.13 Elapsed= 156.86 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.02 0.00 0.00 1 INIT ................ 0.01 0.01 0.00 0.12 0.07 0.05 1 GEOMET ................ 0.10 0.07 0.29 7.02 0.45 0.28 1 FRAGM ................ 0.08 0.05 0.01 0.17 0.13 0.08 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.02 0.01 0.00 0.02 0.02 0.01 7 MAINSY ................ 0.02 0.11 0.00 0.66 0.07 0.31 7 SYMFIT ................ 0.01 0.07 0.00 0.19 0.02 0.07 7 CORORT ................ 0.00 0.00 0.00 0.05 0.01 0.03 7 SYMORB ................ 0.01 0.05 0.00 0.00 0.02 0.08 7 FITINT ................ 1.97 9.33 0.00 0.17 2.03 9.07 7 CLSMAT ................ 0.01 0.07 0.00 0.07 0.02 0.09 7 ORTHON ................ 0.03 0.14 0.00 0.05 0.05 0.22 7 ETALOW ................ 0.00 0.01 0.00 0.00 0.00 0.01 7 GENPT ................ 1.93 9.12 0.29 48.62 2.26 10.08 7 PTBAS ................ 0.20 0.97 0.00 0.19 0.21 0.94 52 FOCKY ................ 1.32 46.40 0.00 6.17 1.36 45.14 52 FOCKTR ................ 0.00 0.08 0.00 0.02 0.00 0.08 52 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 52 SDIIS ................ 0.00 0.13 0.00 0.33 0.01 0.35 52 EMERGE ................ 0.01 0.53 0.00 0.28 0.02 0.51 7 TOTEN ................ 4.99 23.60 0.15 25.21 5.20 23.19 7 POPAN ................ 0.01 0.03 0.00 0.14 0.01 0.05 7 DEBYE ................ 0.04 0.19 0.00 0.02 0.05 0.21 7 INPUTE ................ 0.00 0.01 0.00 0.00 0.00 0.01 7 SYMORE ................ 0.00 0.02 0.00 0.00 0.00 0.02 14 METS ................ 0.00 0.02 0.00 0.05 0.00 0.04 7 CETS ................ 0.00 0.02 0.00 0.05 0.01 0.02 13 ELNRGY ................ 0.80 7.00 0.03 9.17 0.84 6.93 6 ENGRAD ................ 0.17 0.67 0.00 0.52 0.17 0.65 6 GEOSTP ................ 0.09 0.38 0.00 0.43 0.13 0.50 1 COREPS ................ 1.31 0.88 0.00 0.07 1.33 0.85 1 POPUL ................ 0.02 0.01 0.00 0.09 0.03 0.02 1 QMPOT ................ 0.01 0.01 0.00 0.07 0.06 0.04 1 EXIT PROCEDURE ......... 0.02 0.01 0.00 0.05 0.09 0.06 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.2% of 308824 *4k bytes Output: 1.5% of 80929 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 1087897 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <16:01:57> ADF 2007.01 RunTime: Oct29-2007 16:01:57 <16:01:57> Hydrogen (SZ) <16:01:57> RunType : CREATE <16:01:58> Net Charge: 0 (Nuclei minus Electrons) <16:01:58> Symmetry : ATOM <16:01:58> >>>> CORORT <16:01:58> >>>> FITINT <16:01:58> >>>> CLSMAT <16:01:58> >>>> ORTHON <16:01:58> >>>> GENPT <16:01:58> Acc.Num.Int.= 10.000 <16:01:58> Block Length= 34 <16:01:58> >>>> PTBAS <16:01:58> >>>> CYCLE <16:01:58> 1 <16:01:58> 2 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:58> SCF converged <16:01:58> 3 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:58> Solutions with partially occupied orbitals may not be <16:01:58> lowest in energy. You might consider lowering the <16:01:58> symmetry in the input and explicitly specifying integer <16:01:58> occupations. In that case always check that you obtain <16:01:58> an aufbau solution. <16:01:58> >>>> COREPS <16:01:58> >>>> POPAN <16:01:58> >>>> DEBYE <16:01:58> NORMAL TERMINATION <16:01:58> END <16:01:58> ADF 2007.01 RunTime: Oct29-2007 16:01:58 <16:01:58> Carbon (SZ) <16:01:59> RunType : CREATE <16:01:59> Net Charge: 0 (Nuclei minus Electrons) <16:01:59> Symmetry : ATOM <16:01:59> >>>> CORORT <16:01:59> >>>> FITINT <16:01:59> >>>> CLSMAT <16:01:59> >>>> ORTHON <16:01:59> >>>> GENPT <16:01:59> Acc.Num.Int.= 10.000 <16:01:59> Block Length= 48 <16:01:59> >>>> PTBAS <16:01:59> >>>> CYCLE <16:01:59> 1 <16:01:59> 2 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:59> SCF converged <16:01:59> 3 ErrMat 0.00000000 MaxEl 0.00000000 <16:01:59> Solutions with partially occupied orbitals may not be <16:01:59> lowest in energy. You might consider lowering the <16:01:59> symmetry in the input and explicitly specifying integer <16:01:59> occupations. In that case always check that you obtain <16:01:59> an aufbau solution. <16:01:59> >>>> COREPS <16:01:59> >>>> POPAN <16:01:59> >>>> DEBYE <16:01:59> NORMAL TERMINATION <16:01:59> END <16:02:00> ADF 2007.01 RunTime: Oct29-2007 16:02:00 <16:02:00> 1,4-divinyl-benzene, SZ, BLYP <16:02:00> RunType : GEOMETRY OPTIMIZATION <16:02:00> Net Charge: 0 (Nuclei minus Electrons) <16:02:00> Symmetry : C(2H) <16:02:00> >>>> FRAGM Coordinates in Geometry Cycle 1 Atom X Y Z (Angstrom) 1.C -1.190713 0.702861 0.000000 2.C -1.190713 -0.688696 0.000000 3.C 0.009199 -1.388762 0.000000 4.C 1.190713 -0.702861 0.000000 5.C 1.190713 0.688696 0.000000 6.H -2.139900 -1.234487 0.000000 7.H 0.003148 -2.484731 0.000000 8.H 2.139900 1.234487 0.000000 9.C 2.478918 -1.443324 0.000000 10.C 3.680666 -0.843947 0.000000 11.H 3.739591 0.258027 0.000000 12.H 2.395090 -2.538418 0.000000 13.H 4.596385 -1.397444 0.000000 14.C -2.478918 1.443324 0.000000 15.H -2.395090 2.538418 0.000000 16.C -3.680666 0.843947 0.000000 17.H -3.739591 -0.258027 0.000000 18.H -4.596385 1.397444 0.000000 19.C -0.009199 1.388762 0.000000 20.H -0.003148 2.484731 0.000000 <16:02:00> >>>> CORORT <16:02:01> >>>> FITINT <16:02:02> >>>> CLSMAT <16:02:03> >>>> ORTHON <16:02:03> >>>> GENPT <16:02:03> Acc.Num.Int.= 4.000 <16:02:04> Block Length= 128 <16:02:05> >>>> PTBAS <16:02:05> >>>> CYCLE <16:02:06> 1 <16:02:07> 2 ErrMat 0.12627588 MaxEl -0.03482674 <16:02:09> 3 ErrMat 0.07244589 MaxEl 0.01607500 <16:02:10> 4 ErrMat 0.05576876 MaxEl -0.02541668 <16:02:12> 5 ErrMat 0.02375105 MaxEl 0.00501192 <16:02:13> 6 ErrMat 0.00270663 MaxEl 0.00069133 <16:02:13> SCF converged <16:02:14> 7 ErrMat 0.00035755 MaxEl -0.00010370 <16:02:15> >>>> TOTEN <16:02:20> >>>> POPAN <16:02:20> >>>> DEBYE <16:02:20> >>>> AMETS <16:02:20> >>>> ENGRAD <16:02:22> E-test: old,new= 0.00000, -5.14171 hartree <16:02:22> max gradient: 0.10589636 au/angstrom,radian <16:02:22> max cart. step: 0.10157528 angstrom Coordinates in Geometry Cycle 2 Atom X Y Z (Angstrom) 1.C -1.236765 0.715059 0.000000 2.C -1.213831 -0.708107 0.000000 3.C 0.005287 -1.413250 0.000000 4.C 1.236765 -0.715059 0.000000 5.C 1.213831 0.708107 0.000000 6.H -2.162349 -1.263889 0.000000 7.H -0.006590 -2.515203 0.000000 8.H 2.162349 1.263889 0.000000 9.C 2.538895 -1.465549 0.000000 10.C 3.755981 -0.872040 0.000000 11.H 3.841167 0.223201 0.000000 12.H 2.452229 -2.567882 0.000000 13.H 4.697499 -1.441254 0.000000 14.C -2.538895 1.465549 0.000000 15.H -2.452229 2.567882 0.000000 16.C -3.755981 0.872040 0.000000 17.H -3.841167 -0.223201 0.000000 18.H -4.697499 1.441254 0.000000 19.C -0.005287 1.413250 0.000000 20.H 0.006590 2.515203 0.000000 <16:02:22> >>>> CORORT <16:02:22> >>>> FITINT <16:02:24> >>>> CLSMAT <16:02:24> >>>> ORTHON <16:02:24> >>>> GENPT <16:02:24> Acc.Num.Int.= 3.477 <16:02:25> Block Length= 128 <16:02:26> >>>> PTBAS <16:02:26> >>>> CYCLE <16:02:28> 1 <16:02:29> 2 ErrMat 0.01853234 MaxEl 0.00481421 <16:02:30> 3 ErrMat 0.01069709 MaxEl 0.00366403 <16:02:31> 4 ErrMat 0.01077645 MaxEl 0.00446585 <16:02:32> 5 ErrMat 0.00311018 MaxEl -0.00085030 <16:02:33> 6 ErrMat 0.00055882 MaxEl -0.00015452 <16:02:33> SCF converged <16:02:34> 7 ErrMat 0.00011023 MaxEl -0.00002914 <16:02:34> >>>> TOTEN <16:02:38> >>>> POPAN <16:02:38> >>>> DEBYE <16:02:38> >>>> AMETS <16:02:39> >>>> ENGRAD <16:02:40> E-test: old,new= -5.14171, -5.15951 hartree <16:02:40> max gradient: 0.03219530 au/angstrom,radian <16:02:40> max cart. step: 0.07674971 angstrom Coordinates in Geometry Cycle 3 Atom X Y Z (Angstrom) 1.C -1.259091 0.713155 0.000000 2.C -1.216872 -0.721060 0.000000 3.C 0.012576 -1.419294 0.000000 4.C 1.259091 -0.713155 0.000000 5.C 1.216872 0.721060 0.000000 6.H -2.161340 -1.289533 0.000000 7.H 0.008083 -2.523312 0.000000 8.H 2.161340 1.289533 0.000000 9.C 2.562635 -1.469293 0.000000 10.C 3.794072 -0.895241 0.000000 11.H 3.917916 0.200165 0.000000 12.H 2.468732 -2.571027 0.000000 13.H 4.720524 -1.487421 0.000000 14.C -2.562635 1.469293 0.000000 15.H -2.468732 2.571027 0.000000 16.C -3.794072 0.895241 0.000000 17.H -3.917916 -0.200165 0.000000 18.H -4.720524 1.487421 0.000000 19.C -0.012576 1.419294 0.000000 20.H -0.008083 2.523312 0.000000 <16:02:40> >>>> CORORT <16:02:40> >>>> FITINT <16:02:42> >>>> CLSMAT <16:02:42> >>>> ORTHON <16:02:42> >>>> GENPT <16:02:42> Acc.Num.Int.= 4.000 <16:02:43> Block Length= 128 <16:02:45> >>>> PTBAS <16:02:45> >>>> CYCLE <16:02:46> 1 <16:02:48> 2 ErrMat 0.01137935 MaxEl 0.00300872 <16:02:49> 3 ErrMat 0.00652671 MaxEl 0.00130096 <16:02:51> 4 ErrMat 0.00353545 MaxEl 0.00107614 <16:02:52> 5 ErrMat 0.00216955 MaxEl -0.00095749 <16:02:53> 6 ErrMat 0.00035646 MaxEl 0.00011355 <16:02:55> 7 ErrMat 0.00004715 MaxEl 0.00001012 <16:02:55> SCF converged <16:02:56> 8 ErrMat 0.00001793 MaxEl 0.00000404 <16:02:57> >>>> TOTEN <16:03:02> >>>> POPAN <16:03:02> >>>> DEBYE <16:03:02> >>>> AMETS <16:03:02> >>>> ENGRAD <16:03:04> E-test: old,new= -5.15951, -5.16209 hartree <16:03:04> max gradient: 0.00874090 au/angstrom,radian <16:03:04> max cart. step: 0.04485509 angstrom Coordinates in Geometry Cycle 4 Atom X Y Z (Angstrom) 1.C -1.268670 0.705066 0.000000 2.C -1.214789 -0.730900 0.000000 3.C 0.021175 -1.418390 0.000000 4.C 1.268670 -0.705066 0.000000 5.C 1.214789 0.730900 0.000000 6.H -2.154069 -1.308829 0.000000 7.H 0.027471 -2.522516 0.000000 8.H 2.154069 1.308829 0.000000 9.C 2.568823 -1.464920 0.000000 10.C 3.810716 -0.911684 0.000000 11.H 3.962772 0.179415 0.000000 12.H 2.465534 -2.565939 0.000000 13.H 4.722003 -1.530010 0.000000 14.C -2.568823 1.464920 0.000000 15.H -2.465534 2.565939 0.000000 16.C -3.810716 0.911684 0.000000 17.H -3.962772 -0.179415 0.000000 18.H -4.722003 1.530010 0.000000 19.C -0.021175 1.418390 0.000000 20.H -0.027471 2.522516 0.000000 <16:03:04> >>>> CORORT <16:03:04> >>>> FITINT <16:03:06> >>>> CLSMAT <16:03:06> >>>> ORTHON <16:03:06> >>>> GENPT <16:03:06> Acc.Num.Int.= 4.000 <16:03:07> Block Length= 128 <16:03:09> >>>> PTBAS <16:03:09> >>>> CYCLE <16:03:10> 1 <16:03:12> 2 ErrMat 0.01107665 MaxEl 0.00293654 <16:03:13> 3 ErrMat 0.00575749 MaxEl 0.00135017 <16:03:14> 4 ErrMat 0.00475124 MaxEl -0.00202383 <16:03:16> 5 ErrMat 0.00266311 MaxEl 0.00096035 <16:03:17> 6 ErrMat 0.00014035 MaxEl -0.00003921 <16:03:17> SCF converged <16:03:19> 7 ErrMat 0.00002102 MaxEl -0.00000708 <16:03:19> >>>> TOTEN <16:03:24> >>>> POPAN <16:03:24> >>>> DEBYE <16:03:24> >>>> AMETS <16:03:24> >>>> ENGRAD <16:03:26> E-test: old,new= -5.16209, -5.16267 hartree <16:03:26> max gradient: 0.00195293 au/angstrom,radian <16:03:26> max cart. step: 0.02886127 angstrom Coordinates in Geometry Cycle 5 Atom X Y Z (Angstrom) 1.C -1.273049 0.698181 0.000000 2.C -1.212776 -0.737393 0.000000 3.C 0.027419 -1.416629 0.000000 4.C 1.273049 -0.698181 0.000000 5.C 1.212776 0.737393 0.000000 6.H -2.148243 -1.321664 0.000000 7.H 0.042153 -2.520660 0.000000 8.H 2.148243 1.321664 0.000000 9.C 2.570378 -1.460415 0.000000 10.C 3.819074 -0.922369 0.000000 11.H 3.991633 0.165354 0.000000 12.H 2.459924 -2.560689 0.000000 13.H 4.718304 -1.558230 0.000000 14.C -2.570378 1.460415 0.000000 15.H -2.459924 2.560689 0.000000 16.C -3.819074 0.922369 0.000000 17.H -3.991633 -0.165354 0.000000 18.H -4.718304 1.558230 0.000000 19.C -0.027419 1.416629 0.000000 20.H -0.042153 2.520660 0.000000 <16:03:26> >>>> CORORT <16:03:27> >>>> FITINT <16:03:29> >>>> CLSMAT <16:03:29> >>>> ORTHON <16:03:29> >>>> GENPT <16:03:29> Acc.Num.Int.= 4.000 <16:03:30> Block Length= 128 <16:03:31> >>>> PTBAS <16:03:31> >>>> CYCLE <16:03:33> 1 <16:03:34> 2 ErrMat 0.00788883 MaxEl 0.00209650 <16:03:36> 3 ErrMat 0.00399054 MaxEl 0.00087059 <16:03:37> 4 ErrMat 0.00329599 MaxEl -0.00140048 <16:03:39> 5 ErrMat 0.00184468 MaxEl 0.00064598 <16:03:40> 6 ErrMat 0.00009403 MaxEl -0.00002653 <16:03:40> SCF converged <16:03:42> 7 ErrMat 0.00001510 MaxEl -0.00000493 <16:03:42> >>>> TOTEN <16:03:47> >>>> POPAN <16:03:47> >>>> DEBYE <16:03:47> >>>> AMETS <16:03:47> >>>> ENGRAD <16:03:49> E-test: old,new= -5.16267, -5.16288 hartree <16:03:49> max gradient: 0.00123411 au/angstrom,radian <16:03:49> max cart. step: 0.01385865 angstrom Coordinates in Geometry Cycle 6 Atom X Y Z (Angstrom) 1.C -1.274781 0.694629 0.000000 2.C -1.211585 -0.740520 0.000000 3.C 0.030720 -1.415672 0.000000 4.C 1.274781 -0.694629 0.000000 5.C 1.211585 0.740520 0.000000 6.H -2.145048 -1.327950 0.000000 7.H 0.049737 -2.519555 0.000000 8.H 2.145048 1.327950 0.000000 9.C 2.570997 -1.458085 0.000000 10.C 3.822778 -0.927644 0.000000 11.H 4.005491 0.157965 0.000000 12.H 2.456911 -2.557924 0.000000 13.H 4.715843 -1.571603 0.000000 14.C -2.570997 1.458085 0.000000 15.H -2.456911 2.557924 0.000000 16.C -3.822778 0.927644 0.000000 17.H -4.005491 -0.157965 0.000000 18.H -4.715843 1.571603 0.000000 19.C -0.030720 1.415672 0.000000 20.H -0.049737 2.519555 0.000000 <16:03:49> >>>> CORORT <16:03:49> >>>> FITINT <16:03:51> >>>> CLSMAT <16:03:51> >>>> ORTHON <16:03:51> >>>> GENPT <16:03:51> Acc.Num.Int.= 4.000 <16:03:53> Block Length= 128 <16:03:54> >>>> PTBAS <16:03:54> >>>> CYCLE <16:03:55> 1 <16:03:57> 2 ErrMat 0.00390458 MaxEl 0.00105341 <16:03:58> 3 ErrMat 0.00196887 MaxEl 0.00043783 <16:04:00> 4 ErrMat 0.00161122 MaxEl -0.00068099 <16:04:01> 5 ErrMat 0.00091766 MaxEl 0.00032532 <16:04:03> 6 ErrMat 0.00004208 MaxEl -0.00001113 <16:04:03> SCF converged <16:04:04> 7 ErrMat 0.00000613 MaxEl -0.00000167 <16:04:04> >>>> TOTEN <16:04:09> >>>> POPAN <16:04:09> >>>> DEBYE <16:04:09> >>>> AMETS <16:04:10> >>>> ENGRAD <16:04:11> E-test: old,new= -5.16288, -5.16294 hartree <16:04:12> max gradient: 0.00072719 au/angstrom,radian <16:04:12> max cart. step: 0.00673405 angstrom <16:04:12> Geometry Converged Coordinates in Geometry Cycle 7 Atom X Y Z (Angstrom) 1.C -1.275571 0.692958 0.000000 2.C -1.211019 -0.742021 0.000000 3.C 0.032350 -1.415268 0.000000 4.C 1.275571 -0.692958 0.000000 5.C 1.211019 0.742021 0.000000 6.H -2.143539 -1.330958 0.000000 7.H 0.053297 -2.519077 0.000000 8.H 2.143539 1.330958 0.000000 9.C 2.571454 -1.457023 0.000000 10.C 3.824643 -0.930225 0.000000 11.H 4.012226 0.154439 0.000000 12.H 2.455524 -2.556642 0.000000 13.H 4.714822 -1.577966 0.000000 14.C -2.571454 1.457023 0.000000 15.H -2.455524 2.556642 0.000000 16.C -3.824643 0.930225 0.000000 17.H -4.012226 -0.154439 0.000000 18.H -4.714822 1.577966 0.000000 19.C -0.032350 1.415268 0.000000 20.H -0.053297 2.519077 0.000000 <16:04:12> >>>> CORORT <16:04:12> >>>> FITINT <16:04:14> >>>> CLSMAT <16:04:14> >>>> ORTHON <16:04:14> >>>> GENPT <16:04:14> Acc.Num.Int.= 4.000 <16:04:15> Block Length= 128 <16:04:16> >>>> PTBAS <16:04:16> >>>> CYCLE <16:04:18> 1 <16:04:20> 2 ErrMat 0.00186159 MaxEl 0.00049831 <16:04:21> 3 ErrMat 0.00093047 MaxEl 0.00020728 <16:04:22> 4 ErrMat 0.00076677 MaxEl -0.00032464 <16:04:24> 5 ErrMat 0.00042923 MaxEl 0.00014970 <16:04:25> 6 ErrMat 0.00002200 MaxEl -0.00000629 <16:04:27> 7 ErrMat 0.00000533 MaxEl -0.00000147 <16:04:28> 8 ErrMat 0.00000109 MaxEl 0.00000031 <16:04:28> SCF converged <16:04:29> 9 ErrMat 0.00000033 MaxEl -0.00000010 <16:04:30> >>>> COREPS <16:04:31> >>>> TOTEN <16:04:36> >>>> POPAN <16:04:36> >>>> DEBYE <16:04:36> >>>> AMETS <16:04:36> >>>> POPUL <16:04:36> Bond Energy LDA -5.63065051 a.u. <16:04:36> Bond Energy LDA -153.21779609 eV <16:04:36> + GGA-X -4.80722310 a.u. <16:04:36> + GGA-X -130.81119614 eV <16:04:36> + GGA-XC -5.16295044 a.u. <16:04:36> + GGA-XC -140.49102977 eV <16:04:36> NORMAL TERMINATION <16:04:37> END cclib-1.1/data/ADF/basicADF2007.01/dvb_un_sp.adfout0000664000175000017500000110073312106006175021162 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:42:49 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.25 System= 0.37 Elapsed= 0.68 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.78 0.00 0.00 0.00 1.14 1 INIT ................ 0.01 3.11 0.00 0.80 0.02 2.62 1 GEOMET ................ 0.05 18.68 0.35 94.92 0.40 58.67 1 INPUTA ................ 0.01 2.33 0.00 0.27 0.02 2.48 1 MAINSY ................ 0.02 6.61 0.00 1.34 0.03 4.46 1 SYMFIT ................ 0.00 0.39 0.00 0.00 0.00 0.17 1 CORORT ................ 0.00 0.00 0.00 0.27 0.00 0.12 1 SYMORB ................ 0.00 0.78 0.00 0.00 0.00 0.24 1 FITINT ................ 0.02 7.39 0.00 0.27 0.02 3.04 1 CLSMAT ................ 0.00 0.39 0.00 0.00 0.00 0.16 1 ORTHON ................ 0.00 1.17 0.00 0.00 0.00 0.35 1 ETALOW ................ 0.00 0.39 0.00 0.00 0.00 0.19 1 GENPT ................ 0.02 8.95 0.00 0.27 0.03 4.18 1 PTBAS ................ 0.01 3.50 0.00 0.00 0.01 1.42 3 FOCKY ................ 0.02 27.63 0.00 0.53 0.03 11.18 3 FOCKTR ................ 0.00 1.17 0.00 0.27 0.00 0.58 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.56 0.00 0.27 0.00 0.56 3 EMERGE ................ 0.00 2.72 0.00 0.00 0.00 1.71 1 COREPS ................ 0.01 3.89 0.00 0.00 0.01 1.65 1 POPAN ................ 0.01 2.72 0.00 0.00 0.01 1.66 1 DEBYE ................ 0.00 0.78 0.00 0.00 0.00 0.25 1 QMPOT ................ 0.01 3.50 0.00 0.00 0.01 1.94 1 EXIT PROCEDURE ......... 0.00 1.56 0.00 0.80 0.01 1.20 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:42:49> ADF 2007.01 RunTime: Oct30-2007 10:42:49 <10:42:49> Hydrogen (SZ) <10:42:49> RunType : CREATE <10:42:49> Net Charge: 0 (Nuclei minus Electrons) <10:42:49> Symmetry : ATOM <10:42:49> >>>> CORORT <10:42:49> >>>> FITINT <10:42:49> >>>> CLSMAT <10:42:49> >>>> ORTHON <10:42:49> >>>> GENPT <10:42:49> Acc.Num.Int.= 10.000 <10:42:49> Block Length= 34 <10:42:49> >>>> PTBAS <10:42:49> >>>> CYCLE <10:42:49> 1 <10:42:49> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:49> SCF converged <10:42:49> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:49> Solutions with partially occupied orbitals may not be <10:42:49> lowest in energy. You might consider lowering the <10:42:49> symmetry in the input and explicitly specifying integer <10:42:49> occupations. In that case always check that you obtain <10:42:49> an aufbau solution. <10:42:49> >>>> COREPS <10:42:49> >>>> POPAN <10:42:49> >>>> DEBYE <10:42:49> NORMAL TERMINATION <10:42:49> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:42:50 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.30 System= 0.36 Elapsed= 0.78 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.66 0.00 0.00 0.00 0.92 1 INIT ................ 0.01 2.64 0.00 0.27 0.02 2.04 1 GEOMET ................ 0.04 14.52 0.35 95.98 0.40 50.82 1 INPUTA ................ 0.01 2.31 0.00 0.27 0.02 2.56 1 MAINSY ................ 0.02 6.60 0.00 0.80 0.03 4.43 1 SYMFIT ................ 0.00 0.33 0.00 0.00 0.00 0.15 1 CORORT ................ 0.00 0.33 0.00 0.00 0.00 0.11 1 SYMORB ................ 0.00 1.32 0.00 0.00 0.00 0.50 1 FITINT ................ 0.02 7.26 0.00 0.27 0.02 2.89 1 CLSMAT ................ 0.00 0.33 0.00 0.00 0.00 0.14 1 ORTHON ................ 0.00 0.99 0.00 0.27 0.00 0.48 1 ETALOW ................ 0.00 0.99 0.00 0.00 0.00 0.32 1 GENPT ................ 0.03 9.24 0.00 0.27 0.03 3.96 1 PTBAS ................ 0.01 2.97 0.00 0.00 0.01 1.27 3 FOCKY ................ 0.03 29.04 0.00 0.00 0.03 11.32 3 FOCKTR ................ 0.00 1.32 0.00 0.00 0.00 0.54 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.32 0.00 0.00 0.00 0.51 3 EMERGE ................ 0.01 5.61 0.00 0.54 0.02 7.21 1 COREPS ................ 0.01 3.96 0.00 0.00 0.01 1.62 1 POPAN ................ 0.01 2.97 0.00 0.27 0.01 1.75 1 DEBYE ................ 0.00 0.33 0.00 0.00 0.00 0.23 1 QMPOT ................ 0.01 3.30 0.00 0.27 0.04 5.05 1 EXIT PROCEDURE ......... 0.00 1.65 0.00 0.80 0.01 1.15 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:42:49> ADF 2007.01 RunTime: Oct30-2007 10:42:49 <10:42:49> Hydrogen (SZ) <10:42:49> RunType : CREATE <10:42:49> Net Charge: 0 (Nuclei minus Electrons) <10:42:49> Symmetry : ATOM <10:42:49> >>>> CORORT <10:42:49> >>>> FITINT <10:42:49> >>>> CLSMAT <10:42:49> >>>> ORTHON <10:42:49> >>>> GENPT <10:42:49> Acc.Num.Int.= 10.000 <10:42:49> Block Length= 34 <10:42:49> >>>> PTBAS <10:42:49> >>>> CYCLE <10:42:49> 1 <10:42:49> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:49> SCF converged <10:42:49> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:49> Solutions with partially occupied orbitals may not be <10:42:49> lowest in energy. You might consider lowering the <10:42:49> symmetry in the input and explicitly specifying integer <10:42:49> occupations. In that case always check that you obtain <10:42:49> an aufbau solution. <10:42:49> >>>> COREPS <10:42:49> >>>> POPAN <10:42:49> >>>> DEBYE <10:42:49> NORMAL TERMINATION <10:42:49> END <10:42:50> ADF 2007.01 RunTime: Oct30-2007 10:42:50 <10:42:50> Carbon (SZ) <10:42:50> RunType : CREATE <10:42:50> Net Charge: 0 (Nuclei minus Electrons) <10:42:50> Symmetry : ATOM <10:42:50> >>>> CORORT <10:42:50> >>>> FITINT <10:42:50> >>>> CLSMAT <10:42:50> >>>> ORTHON <10:42:50> >>>> GENPT <10:42:50> Acc.Num.Int.= 10.000 <10:42:50> Block Length= 48 <10:42:50> >>>> PTBAS <10:42:50> >>>> CYCLE <10:42:50> 1 <10:42:50> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:50> SCF converged <10:42:50> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:50> Solutions with partially occupied orbitals may not be <10:42:50> lowest in energy. You might consider lowering the <10:42:50> symmetry in the input and explicitly specifying integer <10:42:50> occupations. In that case always check that you obtain <10:42:50> an aufbau solution. <10:42:50> >>>> COREPS <10:42:50> >>>> POPAN <10:42:50> >>>> DEBYE <10:42:50> NORMAL TERMINATION <10:42:50> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP charge 1 1 unrestricted atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:42:51 1,4-divinyl-benzene, SZ, BLYP =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: UNrestricted == Not Default == Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct30-2007 10:42:50 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct30-2007 10:42:49 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2H) Irreducible Representations, including subspecies ------------------------------------------------- A.g B.g A.u B.u Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 35 (Spin-A) + 34 (Spin-B) Net Charge: 1 (Nuclei minus Electrons) Spin polar: 1 (Spin_A minus Spin_B electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A.g === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) 0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) 0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) -0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) -0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) 0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) 0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) -0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) -0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) 0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) 0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) -0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) -0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) 0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) 0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) -0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) -0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) 0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) 0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) -0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) -0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) 0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) 0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) 0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) 0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) 0.71 1 S 19 === B.g === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) -0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) -0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) -0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) -0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) -0.71 1 P:z 9 === A.u === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) 0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) 0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) 0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) 0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) 0.71 1 P:z 9 === B.u === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) -0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) -0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) 0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) 0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) -0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) -0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) 0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) 0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) -0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) -0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) 0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) 0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) -0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) -0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) 0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) 0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) -0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) -0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) 0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) 0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) -0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) -0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) -0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) -0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) -0.71 1 S 19 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13148 Points in the Outer Region 3020 ---------------------------------------------------- Total 18178 Sum of Weights 71933.260558 Total nr. of points: 18178 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 126 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...25 ( 1.00 -0.7173) ( 1.00 -0.6430) ( 1.00 -0.5182) ( 1.00 -0.4892) ( 1.00 -0.4461) ( 1.00 -0.3979) ( 1.00 -0.3450) ( 1.00 -0.2985) ( 1.00 -0.2423) ( 1.00 -0.2368) ( 0.00 0.2791) ( 0.00 0.3228) ( 0.00 0.3460) ( 0.00 0.3713) ( 0.00 0.4059) ( 0.00 0.4538) ( 0.00 0.5009) ( 0.00 0.5561) ( 0.00 0.5930) ( 0.00 0.6843) B.g :1...5 ( 1.00 -0.2201) ( 1.00 -0.1604) ( 1.00 -0.1245) ( 0.00 0.0638) ( 0.00 0.2144) A.u :1...5 ( 1.00 -0.2710) ( 1.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.1342) B.u :6...25 ( 1.00 -0.6708) ( 1.00 -0.6198) ( 1.00 -0.5920) ( 1.00 -0.4683) ( 1.00 -0.3815) ( 1.00 -0.3542) ( 1.00 -0.3407) ( 1.00 -0.3181) ( 1.00 -0.2975) ( 1.00 -0.2623) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3485) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4691) ( 0.00 0.5174) ( 0.00 0.5426) ( 0.00 0.6213) ( 0.00 0.7013) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...25 ( 1.00 -0.7173) ( 1.00 -0.6430) ( 1.00 -0.5182) ( 1.00 -0.4892) ( 1.00 -0.4461) ( 1.00 -0.3979) ( 1.00 -0.3450) ( 1.00 -0.2985) ( 1.00 -0.2423) ( 1.00 -0.2368) ( 0.00 0.2791) ( 0.00 0.3228) ( 0.00 0.3460) ( 0.00 0.3713) ( 0.00 0.4059) ( 0.00 0.4538) ( 0.00 0.5009) ( 0.00 0.5561) ( 0.00 0.5930) ( 0.00 0.6843) B.g :1...5 ( 1.00 -0.2201) ( 1.00 -0.1604) ( 0.00 -0.1245) ( 0.00 0.0638) ( 0.00 0.2144) A.u :1...5 ( 1.00 -0.2710) ( 1.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.1342) B.u :6...25 ( 1.00 -0.6708) ( 1.00 -0.6198) ( 1.00 -0.5920) ( 1.00 -0.4683) ( 1.00 -0.3815) ( 1.00 -0.3542) ( 1.00 -0.3407) ( 1.00 -0.3181) ( 1.00 -0.2975) ( 1.00 -0.2623) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3485) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4691) ( 0.00 0.5174) ( 0.00 0.5426) ( 0.00 0.6213) ( 0.00 0.7013) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 2 d-Pmat mean: 0.62E-02 imax= 20: 0.20E-01 d-Pmat mean: 0.60E-02 imax= 20: 0.29E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.7689) ( 1.00 -0.6853) ( 1.00 -0.5632) ( 1.00 -0.5360) ( 1.00 -0.4891) ( 1.00 -0.4398) ( 1.00 -0.3835) ( 1.00 -0.3375) ( 1.00 -0.2898) ( 1.00 -0.2832) ( 0.00 0.2356) B.g :1...4 ( 1.00 -0.2686) ( 1.00 -0.2066) ( 1.00 -0.1729) ( 0.00 0.0200) A.u :1...3 ( 1.00 -0.3212) ( 1.00 -0.2205) ( 0.00 -0.0433) B.u :6...16 ( 1.00 -0.7183) ( 1.00 -0.6656) ( 1.00 -0.6394) ( 1.00 -0.5092) ( 1.00 -0.4236) ( 1.00 -0.3967) ( 1.00 -0.3857) ( 1.00 -0.3619) ( 1.00 -0.3436) ( 1.00 -0.3047) ( 0.00 0.2451) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.7679) ( 1.00 -0.6843) ( 1.00 -0.5625) ( 1.00 -0.5354) ( 1.00 -0.4886) ( 1.00 -0.4395) ( 1.00 -0.3831) ( 1.00 -0.3372) ( 1.00 -0.2894) ( 1.00 -0.2828) ( 0.00 0.2362) B.g :1...3 ( 1.00 -0.2659) ( 1.00 -0.2053) ( 0.00 -0.1694) A.u :1...3 ( 1.00 -0.3189) ( 1.00 -0.2180) ( 0.00 -0.0398) B.u :6...16 ( 1.00 -0.7172) ( 1.00 -0.6651) ( 1.00 -0.6380) ( 1.00 -0.5086) ( 1.00 -0.4232) ( 1.00 -0.3962) ( 1.00 -0.3852) ( 1.00 -0.3617) ( 1.00 -0.3430) ( 1.00 -0.3044) ( 0.00 0.2455) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 3 d-Pmat mean: 0.15E-01 imax= 45: 0.54E-01 d-Pmat mean: 0.97E-02 imax= 56: -0.30E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9257) ( 1.00 -0.8508) ( 1.00 -0.7201) ( 1.00 -0.6887) ( 1.00 -0.6404) ( 1.00 -0.5935) ( 1.00 -0.5421) ( 1.00 -0.4922) ( 1.00 -0.4460) ( 1.00 -0.4343) ( 0.00 0.0818) B.g :1...4 ( 1.00 -0.4312) ( 1.00 -0.3566) ( 1.00 -0.3407) ( 0.00 -0.1496) A.u :1...3 ( 1.00 -0.4757) ( 1.00 -0.3878) ( 0.00 -0.2109) B.u :6...16 ( 1.00 -0.8811) ( 1.00 -0.8165) ( 1.00 -0.8036) ( 1.00 -0.6659) ( 1.00 -0.5785) ( 1.00 -0.5510) ( 1.00 -0.5390) ( 1.00 -0.5105) ( 1.00 -0.5030) ( 1.00 -0.4588) ( 0.00 0.0907) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9214) ( 1.00 -0.8442) ( 1.00 -0.7161) ( 1.00 -0.6859) ( 1.00 -0.6376) ( 1.00 -0.5915) ( 1.00 -0.5395) ( 1.00 -0.4904) ( 1.00 -0.4446) ( 1.00 -0.4327) ( 0.00 0.0850) B.g :1...3 ( 1.00 -0.4172) ( 1.00 -0.3517) ( 0.00 -0.3220) A.u :1...3 ( 1.00 -0.4658) ( 1.00 -0.3720) ( 0.00 -0.1935) B.u :6...16 ( 1.00 -0.8751) ( 1.00 -0.8144) ( 1.00 -0.7964) ( 1.00 -0.6622) ( 1.00 -0.5766) ( 1.00 -0.5484) ( 1.00 -0.5370) ( 1.00 -0.5095) ( 1.00 -0.5008) ( 1.00 -0.4573) ( 0.00 0.0933) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 4 d-Pmat mean: 0.63E-02 imax= 45: -0.45E-01 d-Pmat mean: 0.66E-02 imax= 45: -0.46E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9272) ( 1.00 -0.8395) ( 1.00 -0.7169) ( 1.00 -0.6901) ( 1.00 -0.6394) ( 1.00 -0.5891) ( 1.00 -0.5316) ( 1.00 -0.4864) ( 1.00 -0.4453) ( 1.00 -0.4359) ( 0.00 0.0835) B.g :1...4 ( 1.00 -0.4261) ( 1.00 -0.3592) ( 1.00 -0.3325) ( 0.00 -0.1388) A.u :1...3 ( 1.00 -0.4768) ( 1.00 -0.3760) ( 0.00 -0.2041) B.u :6...16 ( 1.00 -0.8756) ( 1.00 -0.8193) ( 1.00 -0.7964) ( 1.00 -0.6596) ( 1.00 -0.5742) ( 1.00 -0.5477) ( 1.00 -0.5379) ( 1.00 -0.5135) ( 1.00 -0.4979) ( 1.00 -0.4537) ( 0.00 0.0943) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9228) ( 1.00 -0.8334) ( 1.00 -0.7128) ( 1.00 -0.6871) ( 1.00 -0.6367) ( 1.00 -0.5872) ( 1.00 -0.5291) ( 1.00 -0.4845) ( 1.00 -0.4439) ( 1.00 -0.4343) ( 0.00 0.0864) B.g :1...3 ( 1.00 -0.4126) ( 1.00 -0.3547) ( 0.00 -0.3136) A.u :1...3 ( 1.00 -0.4668) ( 1.00 -0.3615) ( 0.00 -0.1853) B.u :6...16 ( 1.00 -0.8699) ( 1.00 -0.8174) ( 1.00 -0.7888) ( 1.00 -0.6560) ( 1.00 -0.5724) ( 1.00 -0.5454) ( 1.00 -0.5356) ( 1.00 -0.5127) ( 1.00 -0.4953) ( 1.00 -0.4522) ( 0.00 0.0966) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 45: 0.15E-01 d-Pmat mean: 0.20E-02 imax= 40: -0.60E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9256) ( 1.00 -0.8388) ( 1.00 -0.7161) ( 1.00 -0.6887) ( 1.00 -0.6382) ( 1.00 -0.5882) ( 1.00 -0.5317) ( 1.00 -0.4859) ( 1.00 -0.4440) ( 1.00 -0.4348) ( 0.00 0.0846) B.g :1...4 ( 1.00 -0.4254) ( 1.00 -0.3561) ( 1.00 -0.3331) ( 0.00 -0.1378) A.u :1...3 ( 1.00 -0.4754) ( 1.00 -0.3753) ( 0.00 -0.2042) B.u :6...16 ( 1.00 -0.8748) ( 1.00 -0.8165) ( 1.00 -0.7965) ( 1.00 -0.6592) ( 1.00 -0.5733) ( 1.00 -0.5466) ( 1.00 -0.5376) ( 1.00 -0.5113) ( 1.00 -0.4971) ( 1.00 -0.4537) ( 0.00 0.0952) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9212) ( 1.00 -0.8326) ( 1.00 -0.7119) ( 1.00 -0.6858) ( 1.00 -0.6355) ( 1.00 -0.5863) ( 1.00 -0.5292) ( 1.00 -0.4841) ( 1.00 -0.4426) ( 1.00 -0.4333) ( 0.00 0.0875) B.g :1...3 ( 1.00 -0.4117) ( 1.00 -0.3518) ( 0.00 -0.3134) A.u :1...3 ( 1.00 -0.4653) ( 1.00 -0.3604) ( 0.00 -0.1851) B.u :6...16 ( 1.00 -0.8690) ( 1.00 -0.8147) ( 1.00 -0.7887) ( 1.00 -0.6556) ( 1.00 -0.5714) ( 1.00 -0.5443) ( 1.00 -0.5353) ( 1.00 -0.5105) ( 1.00 -0.4946) ( 1.00 -0.4522) ( 0.00 0.0975) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 6 d-Pmat mean: 0.61E-03 imax= 25: -0.20E-02 d-Pmat mean: 0.11E-02 imax= 40: 0.54E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9261) ( 1.00 -0.8399) ( 1.00 -0.7167) ( 1.00 -0.6891) ( 1.00 -0.6385) ( 1.00 -0.5888) ( 1.00 -0.5324) ( 1.00 -0.4864) ( 1.00 -0.4445) ( 1.00 -0.4351) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3564) ( 1.00 -0.3339) ( 0.00 -0.1390) A.u :1...3 ( 1.00 -0.4758) ( 1.00 -0.3765) ( 0.00 -0.2050) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8169) ( 1.00 -0.7972) ( 1.00 -0.6598) ( 1.00 -0.5739) ( 1.00 -0.5470) ( 1.00 -0.5377) ( 1.00 -0.5116) ( 1.00 -0.4978) ( 1.00 -0.4542) ( 0.00 0.0945) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9217) ( 1.00 -0.8337) ( 1.00 -0.7124) ( 1.00 -0.6862) ( 1.00 -0.6358) ( 1.00 -0.5870) ( 1.00 -0.5298) ( 1.00 -0.4846) ( 1.00 -0.4432) ( 1.00 -0.4336) ( 0.00 0.0868) B.g :1...3 ( 1.00 -0.4127) ( 1.00 -0.3524) ( 0.00 -0.3137) A.u :1...3 ( 1.00 -0.4659) ( 1.00 -0.3615) ( 0.00 -0.1853) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8152) ( 1.00 -0.7891) ( 1.00 -0.6563) ( 1.00 -0.5721) ( 1.00 -0.5447) ( 1.00 -0.5354) ( 1.00 -0.5109) ( 1.00 -0.4953) ( 1.00 -0.4527) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 7 d-Pmat mean: 0.34E-03 imax= 25: 0.14E-02 d-Pmat mean: 0.38E-03 imax= 25: 0.25E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9265) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6894) ( 1.00 -0.6388) ( 1.00 -0.5889) ( 1.00 -0.5323) ( 1.00 -0.4864) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3570) ( 1.00 -0.3341) ( 0.00 -0.1389) A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2052) B.u :6...16 ( 1.00 -0.8758) ( 1.00 -0.8175) ( 1.00 -0.7973) ( 1.00 -0.6598) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5381) ( 1.00 -0.5120) ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0945) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9222) ( 1.00 -0.8336) ( 1.00 -0.7125) ( 1.00 -0.6865) ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5297) ( 1.00 -0.4846) ( 1.00 -0.4434) ( 1.00 -0.4339) ( 0.00 0.0867) B.g :1...3 ( 1.00 -0.4127) ( 1.00 -0.3531) ( 0.00 -0.3137) A.u :1...3 ( 1.00 -0.4663) ( 1.00 -0.3614) ( 0.00 -0.1853) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8158) ( 1.00 -0.7892) ( 1.00 -0.6562) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5113) ( 1.00 -0.4954) ( 1.00 -0.4527) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 8 d-Pmat mean: 0.36E-03 imax= 45: 0.20E-02 d-Pmat mean: 0.33E-03 imax= 45: -0.17E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9267) ( 1.00 -0.8397) ( 1.00 -0.7168) ( 1.00 -0.6895) ( 1.00 -0.6389) ( 1.00 -0.5889) ( 1.00 -0.5321) ( 1.00 -0.4863) ( 1.00 -0.4448) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4262) ( 1.00 -0.3571) ( 1.00 -0.3342) ( 0.00 -0.1387) A.u :1...3 ( 1.00 -0.4763) ( 1.00 -0.3763) ( 0.00 -0.2053) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8176) ( 1.00 -0.7974) ( 1.00 -0.6597) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5381) ( 1.00 -0.5122) ( 1.00 -0.4979) ( 1.00 -0.4540) ( 0.00 0.0946) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9223) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6866) ( 1.00 -0.6362) ( 1.00 -0.5870) ( 1.00 -0.5296) ( 1.00 -0.4846) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 0.00 0.0866) B.g :1...3 ( 1.00 -0.4127) ( 1.00 -0.3534) ( 0.00 -0.3135) A.u :1...3 ( 1.00 -0.4664) ( 1.00 -0.3613) ( 0.00 -0.1851) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8160) ( 1.00 -0.7891) ( 1.00 -0.6561) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5115) ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 9 d-Pmat mean: 0.10E-03 imax= 45: 0.44E-03 d-Pmat mean: 0.17E-03 imax= 40: 0.92E-03 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9266) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6895) ( 1.00 -0.6388) ( 1.00 -0.5889) ( 1.00 -0.5322) ( 1.00 -0.4863) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.1388) A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2054) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8175) ( 1.00 -0.7974) ( 1.00 -0.6597) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5380) ( 1.00 -0.5120) ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0946) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9222) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6865) ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5296) ( 1.00 -0.4846) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 0.00 0.0866) B.g :1...3 ( 1.00 -0.4128) ( 1.00 -0.3532) ( 0.00 -0.3134) A.u :1...3 ( 1.00 -0.4663) ( 1.00 -0.3613) ( 0.00 -0.1850) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8159) ( 1.00 -0.7891) ( 1.00 -0.6562) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 10 d-Pmat mean: 0.14E-04 imax= 45: 0.58E-04 d-Pmat mean: 0.86E-05 imax= 40: 0.32E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9265) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6894) ( 1.00 -0.6388) ( 1.00 -0.5889) ( 1.00 -0.5322) ( 1.00 -0.4863) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.1388) A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2054) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8174) ( 1.00 -0.7974) ( 1.00 -0.6597) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5380) ( 1.00 -0.5120) ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0946) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9222) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6865) ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5296) ( 1.00 -0.4846) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 0.00 0.0866) B.g :1...3 ( 1.00 -0.4128) ( 1.00 -0.3532) ( 0.00 -0.3134) A.u :1...3 ( 1.00 -0.4663) ( 1.00 -0.3613) ( 0.00 -0.1850) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8159) ( 1.00 -0.7891) ( 1.00 -0.6562) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 11 d-Pmat mean: 0.35E-05 imax= 5: -0.11E-04 d-Pmat mean: 0.39E-05 imax= 57: -0.16E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9265) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6894) ( 1.00 -0.6388) ( 1.00 -0.5889) ( 1.00 -0.5322) ( 1.00 -0.4863) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.1388) A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2054) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8175) ( 1.00 -0.7974) ( 1.00 -0.6597) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5380) ( 1.00 -0.5120) ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0946) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9222) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6865) ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5296) ( 1.00 -0.4846) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 0.00 0.0866) B.g :1...3 ( 1.00 -0.4128) ( 1.00 -0.3532) ( 0.00 -0.3134) A.u :1...3 ( 1.00 -0.4663) ( 1.00 -0.3613) ( 0.00 -0.1850) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8159) ( 1.00 -0.7891) ( 1.00 -0.6562) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 12 d-Pmat mean: 0.52E-06 imax= 50: 0.22E-05 d-Pmat mean: 0.55E-06 imax= 45: -0.29E-05 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9265) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6894) ( 1.00 -0.6388) ( 1.00 -0.5889) ( 1.00 -0.5322) ( 1.00 -0.4863) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.1388) A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2054) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8175) ( 1.00 -0.7974) ( 1.00 -0.6597) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5380) ( 1.00 -0.5120) ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0946) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9222) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6865) ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5296) ( 1.00 -0.4846) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 0.00 0.0866) B.g :1...3 ( 1.00 -0.4128) ( 1.00 -0.3532) ( 0.00 -0.3134) A.u :1...3 ( 1.00 -0.4663) ( 1.00 -0.3613) ( 0.00 -0.1850) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8159) ( 1.00 -0.7891) ( 1.00 -0.6562) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 13 d-Pmat mean: 0.17E-06 imax= 45: 0.88E-06 d-Pmat mean: 0.14E-06 imax= 50: -0.88E-06 ***** SPIN 1 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9265) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6894) ( 1.00 -0.6388) ( 1.00 -0.5889) ( 1.00 -0.5322) ( 1.00 -0.4863) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.1388) A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2054) B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8175) ( 1.00 -0.7974) ( 1.00 -0.6597) ( 1.00 -0.5740) ( 1.00 -0.5472) ( 1.00 -0.5380) ( 1.00 -0.5120) ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0946) ***** SPIN 2 ***** orbitals (Q,E): --------------- A.g :6...16 ( 1.00 -0.9222) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6865) ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5296) ( 1.00 -0.4846) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 0.00 0.0866) B.g :1...3 ( 1.00 -0.4128) ( 1.00 -0.3532) ( 0.00 -0.3134) A.u :1...3 ( 1.00 -0.4663) ( 1.00 -0.3613) ( 0.00 -0.1850) B.u :6...16 ( 1.00 -0.8700) ( 1.00 -0.8159) ( 1.00 -0.7891) ( 1.00 -0.6562) ( 1.00 -0.5722) ( 1.00 -0.5449) ( 1.00 -0.5357) ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) Spin polar: 1 (Spin_A minus Spin_B electrons) SCF CONVERGED CYCLE 14 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky ***** SPIN 1 ***** Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 1.000 -0.92654726823982E+00 -25.213 -6.20E-07 7 1.000 -0.83979964345432E+00 -22.852 -3.33E-07 8 1.000 -0.71682619810217E+00 -19.506 -2.64E-07 9 1.000 -0.68944780710368E+00 -18.761 -1.11E-06 10 1.000 -0.63882917508500E+00 -17.383 -2.75E-07 11 1.000 -0.58886231156921E+00 -16.024 -5.63E-07 12 1.000 -0.53219102737036E+00 -14.482 5.88E-07 13 1.000 -0.48632720844560E+00 -13.234 -3.31E-07 14 1.000 -0.44472109902959E+00 -12.101 -4.69E-07 15 1.000 -0.43538799213781E+00 -11.848 -5.50E-07 16 0.000 0.84028441611273E-01 2.287 17 0.000 0.13805045555639E+00 3.757 18 0.000 0.14672270349176E+00 3.993 19 0.000 0.16979448118905E+00 4.620 20 0.000 0.21479461036083E+00 5.845 21 0.000 0.24656996781876E+00 6.710 22 0.000 0.30573064837976E+00 8.319 23 0.000 0.35472654208340E+00 9.653 24 0.000 0.38845979432085E+00 10.571 25 0.000 0.46861919135202E+00 12.752 B.g 1 1.000 -0.42625137177903E+00 -11.599 -4.11E-07 2 1.000 -0.35691783934140E+00 -9.712 -7.71E-07 3 1.000 -0.33427874030046E+00 -9.096 -4.98E-07 4 0.000 -0.13876731465089E+00 -3.776 5 0.000 -0.26843571142122E-03 -0.007 A.u 1 1.000 -0.47618630378916E+00 -12.958 -5.44E-07 2 1.000 -0.37640061724968E+00 -10.242 -5.14E-07 3 0.000 -0.20535584054554E+00 -5.588 4 0.000 -0.14743713053441E+00 -4.012 5 0.000 -0.79316210794722E-01 -2.158 B.u 6 1.000 -0.87572026525224E+00 -23.830 -4.36E-07 7 1.000 -0.81745021294772E+00 -22.244 -1.36E-06 8 1.000 -0.79737093046406E+00 -21.698 1.85E-07 9 1.000 -0.65970762271940E+00 -17.952 -1.93E-07 10 1.000 -0.57397983152262E+00 -15.619 -4.24E-07 11 1.000 -0.54719271247921E+00 -14.890 -6.51E-07 12 1.000 -0.53802965115292E+00 -14.641 5.18E-07 13 1.000 -0.51204225512065E+00 -13.933 -1.46E-06 14 1.000 -0.49788683606707E+00 -13.548 -2.82E-07 15 1.000 -0.45406028517824E+00 -12.356 1.97E-07 16 0.000 0.94553235899386E-01 2.573 17 0.000 0.11858269092078E+00 3.227 18 0.000 0.15645613413041E+00 4.257 19 0.000 0.18076440700402E+00 4.919 20 0.000 0.19331520100266E+00 5.260 21 0.000 0.26696380198140E+00 7.264 22 0.000 0.31524559220049E+00 8.578 23 0.000 0.34397219414390E+00 9.360 24 0.000 0.41036249744371E+00 11.167 25 0.000 0.48389098518418E+00 13.167 HOMO : 3 B.g -0.33427874030046E+00 LUMO : 3 A.u -0.20535584054554E+00 ***** SPIN 2 ***** Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 1.000 -0.92220554165367E+00 -25.094 -7.58E-07 7 1.000 -0.83354425872419E+00 -22.682 8.32E-08 8 1.000 -0.71248233557401E+00 -19.388 -5.80E-07 9 1.000 -0.68652736447824E+00 -18.681 -5.60E-07 10 1.000 -0.63611339159973E+00 -17.310 -4.29E-07 11 1.000 -0.58702071806835E+00 -15.974 -5.59E-07 12 1.000 -0.52964287269903E+00 -14.412 7.76E-07 13 1.000 -0.48455204914182E+00 -13.185 -3.11E-07 14 1.000 -0.44345511370222E+00 -12.067 -2.63E-07 15 1.000 -0.43388860306849E+00 -11.807 -1.29E-06 16 0.000 0.86616957396288E-01 2.357 17 0.000 0.13966460709897E+00 3.800 18 0.000 0.15168634877630E+00 4.128 19 0.000 0.17525786644428E+00 4.769 20 0.000 0.21952498117694E+00 5.974 21 0.000 0.25001206646535E+00 6.803 22 0.000 0.30729021464697E+00 8.362 23 0.000 0.35723436089833E+00 9.721 24 0.000 0.39205965988257E+00 10.668 25 0.000 0.47210333050424E+00 12.847 B.g 1 1.000 -0.41279693285981E+00 -11.233 -6.14E-07 2 1.000 -0.35320249830077E+00 -9.611 -1.15E-06 3 0.000 -0.31344099177805E+00 -8.529 4 0.000 -0.12261103543612E+00 -3.336 5 0.000 0.12318578011799E-01 0.335 A.u 1 1.000 -0.46633282261763E+00 -12.690 -9.51E-07 2 1.000 -0.36133057855059E+00 -9.832 1.64E-07 3 0.000 -0.18496334741038E+00 -5.033 4 0.000 -0.14258972236743E+00 -3.880 5 0.000 -0.62957756255703E-01 -1.713 B.u 6 1.000 -0.87002335775874E+00 -23.675 -5.09E-07 7 1.000 -0.81586063710143E+00 -22.201 -1.05E-06 8 1.000 -0.78908267893219E+00 -21.472 1.78E-07 9 1.000 -0.65616951687481E+00 -17.855 1.50E-07 10 1.000 -0.57219137249604E+00 -15.570 -3.88E-07 11 1.000 -0.54487690092441E+00 -14.827 -8.02E-07 12 1.000 -0.53569096741876E+00 -14.577 1.46E-07 13 1.000 -0.51139972117857E+00 -13.916 -1.53E-06 14 1.000 -0.49531987295245E+00 -13.478 -1.11E-07 15 1.000 -0.45262969397186E+00 -12.317 5.70E-08 16 0.000 0.96690147361456E-01 2.631 17 0.000 0.12052712723361E+00 3.280 18 0.000 0.16096330359795E+00 4.380 19 0.000 0.18235090553764E+00 4.962 20 0.000 0.19964380453220E+00 5.433 21 0.000 0.27006205659437E+00 7.349 22 0.000 0.31721212288570E+00 8.632 23 0.000 0.34796849757741E+00 9.469 24 0.000 0.41557096443999E+00 11.308 25 0.000 0.48669894293472E+00 13.244 HOMO : 2 B.g -0.35320249830077E+00 LUMO : 3 B.g -0.31344099177805E+00 Orbital Energies, all Irreps, both Spins ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B.u 1 A 1.00 -0.10134202258999E+02 -275.7657 A.g 1 A 1.00 -0.10134175004452E+02 -275.7649 B.u 1 B 1.00 -0.10131956013002E+02 -275.7046 A.g 1 B 1.00 -0.10131929315223E+02 -275.7038 B.u 2 B 1.00 -0.10107827386102E+02 -275.0480 A.g 2 B 1.00 -0.10107826733289E+02 -275.0480 B.u 2 A 1.00 -0.10107653353074E+02 -275.0432 A.g 2 A 1.00 -0.10107652706804E+02 -275.0432 B.u 3 A 1.00 -0.10104306143239E+02 -274.9522 A.g 3 A 1.00 -0.10104279416971E+02 -274.9514 B.u 3 B 1.00 -0.10103938165644E+02 -274.9421 A.g 3 B 1.00 -0.10103912200165E+02 -274.9414 A.g 4 A 1.00 -0.10103400202191E+02 -274.9275 B.u 4 A 1.00 -0.10103400175608E+02 -274.9275 B.u 5 A 1.00 -0.10102960001239E+02 -274.9155 A.g 5 A 1.00 -0.10102914952483E+02 -274.9143 B.u 4 B 1.00 -0.10102693658177E+02 -274.9083 A.g 4 B 1.00 -0.10102648050114E+02 -274.9070 B.u 5 B 1.00 -0.10099817001745E+02 -274.8300 A.g 5 B 1.00 -0.10099816984577E+02 -274.8300 A.g 6 A 1.00 -0.92654726823982E+00 -25.2126 A.g 6 B 1.00 -0.92220554165367E+00 -25.0945 B.u 6 A 1.00 -0.87572026525224E+00 -23.8296 B.u 6 B 1.00 -0.87002335775874E+00 -23.6745 A.g 7 A 1.00 -0.83979964345432E+00 -22.8521 A.g 7 B 1.00 -0.83354425872419E+00 -22.6819 B.u 7 A 1.00 -0.81745021294772E+00 -22.2440 B.u 7 B 1.00 -0.81586063710143E+00 -22.2007 B.u 8 A 1.00 -0.79737093046406E+00 -21.6976 B.u 8 B 1.00 -0.78908267893219E+00 -21.4720 A.g 8 A 1.00 -0.71682619810217E+00 -19.5058 A.g 8 B 1.00 -0.71248233557401E+00 -19.3876 A.g 9 A 1.00 -0.68944780710368E+00 -18.7608 A.g 9 B 1.00 -0.68652736447824E+00 -18.6814 B.u 9 A 1.00 -0.65970762271940E+00 -17.9516 B.u 9 B 1.00 -0.65616951687481E+00 -17.8553 A.g 10 A 1.00 -0.63882917508500E+00 -17.3834 A.g 10 B 1.00 -0.63611339159973E+00 -17.3095 A.g 11 A 1.00 -0.58886231156921E+00 -16.0238 A.g 11 B 1.00 -0.58702071806835E+00 -15.9736 B.u 10 A 1.00 -0.57397983152262E+00 -15.6188 B.u 10 B 1.00 -0.57219137249604E+00 -15.5701 B.u 11 A 1.00 -0.54719271247921E+00 -14.8899 B.u 11 B 1.00 -0.54487690092441E+00 -14.8269 B.u 12 A 1.00 -0.53802965115292E+00 -14.6405 B.u 12 B 1.00 -0.53569096741876E+00 -14.5769 A.g 12 A 1.00 -0.53219102737036E+00 -14.4817 A.g 12 B 1.00 -0.52964287269903E+00 -14.4123 B.u 13 A 1.00 -0.51204225512065E+00 -13.9334 B.u 13 B 1.00 -0.51139972117857E+00 -13.9159 B.u 14 A 1.00 -0.49788683606707E+00 -13.5482 B.u 14 B 1.00 -0.49531987295245E+00 -13.4783 A.g 13 A 1.00 -0.48632720844560E+00 -13.2336 A.g 13 B 1.00 -0.48455204914182E+00 -13.1853 A.u 1 A 1.00 -0.47618630378916E+00 -12.9577 A.u 1 B 1.00 -0.46633282261763E+00 -12.6896 B.u 15 A 1.00 -0.45406028517824E+00 -12.3556 B.u 15 B 1.00 -0.45262969397186E+00 -12.3167 A.g 14 A 1.00 -0.44472109902959E+00 -12.1015 A.g 14 B 1.00 -0.44345511370222E+00 -12.0670 A.g 15 A 1.00 -0.43538799213781E+00 -11.8475 A.g 15 B 1.00 -0.43388860306849E+00 -11.8067 B.g 1 A 1.00 -0.42625137177903E+00 -11.5989 B.g 1 B 1.00 -0.41279693285981E+00 -11.2328 A.u 2 A 1.00 -0.37640061724968E+00 -10.2424 A.u 2 B 1.00 -0.36133057855059E+00 -9.8323 B.g 2 A 1.00 -0.35691783934140E+00 -9.7122 B.g 2 B 1.00 -0.35320249830077E+00 -9.6111 B.g 3 A 1.00 -0.33427874030046E+00 -9.0962 B.g 3 B 0.00 -0.31344099177805E+00 -8.5292 A.u 3 A 0.00 -0.20535584054554E+00 -5.5880 A.u 3 B 0.00 -0.18496334741038E+00 -5.0331 A.u 4 A 0.00 -0.14743713053441E+00 -4.0120 A.u 4 B 0.00 -0.14258972236743E+00 -3.8801 B.g 4 A 0.00 -0.13876731465089E+00 -3.7761 B.g 4 B 0.00 -0.12261103543612E+00 -3.3364 A.u 5 A 0.00 -0.79316210794722E-01 -2.1583 A.u 5 B 0.00 -0.62957756255703E-01 -1.7132 B.g 5 A 0.00 -0.26843571142122E-03 -0.0073 B.g 5 B 0.00 0.12318578011799E-01 0.3352 A.g 16 A 0.00 0.84028441611273E-01 2.2865 A.g 16 B 0.00 0.86616957396288E-01 2.3570 B.u 16 A 0.00 0.94553235899386E-01 2.5729 B.u 16 B 0.00 0.96690147361456E-01 2.6311 B.u 17 A 0.00 0.11858269092078E+00 3.2268 B.u 17 B 0.00 0.12052712723361E+00 3.2797 A.g 17 A 0.00 0.13805045555639E+00 3.7565 A.g 17 B 0.00 0.13966460709897E+00 3.8005 A.g 18 A 0.00 0.14672270349176E+00 3.9925 A.g 18 B 0.00 0.15168634877630E+00 4.1276 B.u 18 A 0.00 0.15645613413041E+00 4.2574 B.u 18 B 0.00 0.16096330359795E+00 4.3800 A.g 19 A 0.00 0.16979448118905E+00 4.6203 A.g 19 B 0.00 0.17525786644428E+00 4.7690 B.u 19 A 0.00 0.18076440700402E+00 4.9188 B.u 19 B 0.00 0.18235090553764E+00 4.9620 B.u 20 A 0.00 0.19331520100266E+00 5.2604 B.u 20 B 0.00 0.19964380453220E+00 5.4326 A.g 20 A 0.00 0.21479461036083E+00 5.8449 A.g 20 B 0.00 0.21952498117694E+00 5.9736 A.g 21 A 0.00 0.24656996781876E+00 6.7095 A.g 21 B 0.00 0.25001206646535E+00 6.8032 B.u 21 A 0.00 0.26696380198140E+00 7.2645 B.u 21 B 0.00 0.27006205659437E+00 7.3488 A.g 22 A 0.00 0.30573064837976E+00 8.3194 A.g 22 B 0.00 0.30729021464697E+00 8.3618 B.u 22 A 0.00 0.31524559220049E+00 8.5783 B.u 22 B 0.00 0.31721212288570E+00 8.6318 B.u 23 A 0.00 0.34397219414390E+00 9.3600 B.u 23 B 0.00 0.34796849757741E+00 9.4687 A.g 23 A 0.00 0.35472654208340E+00 9.6526 A.g 23 B 0.00 0.35723436089833E+00 9.7208 A.g 24 A 0.00 0.38845979432085E+00 10.5705 A.g 24 B 0.00 0.39205965988257E+00 10.6685 B.u 24 A 0.00 0.41036249744371E+00 11.1665 B.u 24 B 0.00 0.41557096443999E+00 11.3083 A.g 25 A 0.00 0.46861919135202E+00 12.7518 A.g 25 B 0.00 0.47210333050424E+00 12.8466 B.u 25 A 0.00 0.48389098518418E+00 13.1673 B.u 25 B 0.00 0.48669894293472E+00 13.2438 Spin polar: 1 (Spin_A minus Spin_B electrons) Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491585995 Orthogonalized Fragments: 0.00058986956717 SCF: 0.00009699812955 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0484 0.1802 A: 1.5870 1.4789 0.0000 0.0000 B: 1.5770 1.3086 0.0000 0.0000 2 C -0.0407 0.0336 A: 1.5837 1.4535 0.0000 0.0000 B: 1.5835 1.4201 0.0000 0.0000 3 C -0.0393 0.0251 A: 1.5847 1.4475 0.0000 0.0000 B: 1.5851 1.4220 0.0000 0.0000 4 C 0.0484 0.1802 A: 1.5870 1.4789 0.0000 0.0000 B: 1.5770 1.3086 0.0000 0.0000 5 C -0.0407 0.0336 A: 1.5837 1.4535 0.0000 0.0000 B: 1.5835 1.4201 0.0000 0.0000 6 H 0.1223 -0.0017 A: 0.4380 0.0000 0.0000 0.0000 B: 0.4397 0.0000 0.0000 0.0000 7 H 0.1267 -0.0014 A: 0.4359 0.0000 0.0000 0.0000 B: 0.4374 0.0000 0.0000 0.0000 8 H 0.1223 -0.0017 A: 0.4380 0.0000 0.0000 0.0000 B: 0.4397 0.0000 0.0000 0.0000 9 C -0.0354 -0.0063 A: 1.5831 1.4314 0.0000 0.0000 B: 1.5880 1.4329 0.0000 0.0000 10 C -0.0767 0.2953 A: 1.6141 1.5718 0.0000 0.0000 B: 1.5963 1.2944 0.0000 0.0000 11 H 0.1255 -0.0123 A: 0.4311 0.0000 0.0000 0.0000 B: 0.4434 0.0000 0.0000 0.0000 12 H 0.1264 0.0001 A: 0.4369 0.0000 0.0000 0.0000 B: 0.4368 0.0000 0.0000 0.0000 13 H 0.1428 -0.0126 A: 0.4223 0.0000 0.0000 0.0000 B: 0.4349 0.0000 0.0000 0.0000 14 C -0.0354 -0.0063 A: 1.5831 1.4314 0.0000 0.0000 B: 1.5880 1.4329 0.0000 0.0000 15 H 0.1264 0.0001 A: 0.4369 0.0000 0.0000 0.0000 B: 0.4368 0.0000 0.0000 0.0000 16 C -0.0767 0.2953 A: 1.6141 1.5718 0.0000 0.0000 B: 1.5963 1.2944 0.0000 0.0000 17 H 0.1255 -0.0123 A: 0.4311 0.0000 0.0000 0.0000 B: 0.4434 0.0000 0.0000 0.0000 18 H 0.1428 -0.0126 A: 0.4223 0.0000 0.0000 0.0000 B: 0.4349 0.0000 0.0000 0.0000 19 C -0.0393 0.0251 A: 1.5847 1.4475 0.0000 0.0000 B: 1.5851 1.4220 0.0000 0.0000 20 H 0.1267 -0.0014 A: 0.4359 0.0000 0.0000 0.0000 B: 0.4374 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.9969 0.5901 0.4756 0.4759 0.5274 B: 0.9969 0.5801 0.4714 0.4727 0.3646 2 C 0.9969 0.5868 0.4984 0.4694 0.4857 B: 0.9969 0.5866 0.4979 0.4731 0.4490 3 C 0.9969 0.5878 0.4612 0.5052 0.4812 B: 0.9969 0.5882 0.4644 0.5058 0.4517 4 C 0.9969 0.5901 0.4756 0.4759 0.5274 B: 0.9969 0.5801 0.4714 0.4727 0.3646 5 C 0.9969 0.5868 0.4984 0.4694 0.4857 B: 0.9969 0.5866 0.4979 0.4731 0.4490 9 C 0.9969 0.5862 0.4602 0.5037 0.4675 B: 0.9969 0.5910 0.4686 0.5068 0.4574 10 C 0.9970 0.6171 0.5047 0.5289 0.5383 B: 0.9970 0.5993 0.4973 0.5198 0.2773 14 C 0.9969 0.5862 0.4602 0.5037 0.4675 B: 0.9969 0.5910 0.4686 0.5068 0.4574 16 C 0.9970 0.6171 0.5047 0.5289 0.5383 B: 0.9970 0.5993 0.4973 0.5198 0.2773 19 C 0.9969 0.5878 0.4612 0.5052 0.4812 B: 0.9969 0.5882 0.4644 0.5058 0.4517 6 H 0.4380 B: 0.4397 7 H 0.4359 B: 0.4374 8 H 0.4380 B: 0.4397 11 H 0.4311 B: 0.4434 12 H 0.4369 B: 0.4368 13 H 0.4223 B: 0.4349 15 H 0.4369 B: 0.4368 17 H 0.4311 B: 0.4434 18 H 0.4223 B: 0.4349 20 H 0.4359 B: 0.4374 Gross Charges per Atom (Z minus electrons) ========================================== 0.0484 -0.0407 -0.0393 0.0484 -0.0407 0.1223 0.1267 0.1223 -0.0354 -0.0767 0.1255 0.1264 0.1428 -0.0354 0.1264 -0.0767 0.1255 0.1428 -0.0393 0.1267 Net Total: 1.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== ***** SPIN 1 ***** 1 : 2.4619 2 : 0.2391 2.4099 3 : -0.0133 0.2528 2.4067 4 : -0.0049 -0.0132 0.2395 2.4619 5 : -0.0132 -0.0052 -0.0155 0.2391 2.4099 6 : -0.0119 0.1930 -0.0117 0.0008 0.0000 0.2704 7 : 0.0008 -0.0116 0.1931 -0.0121 0.0008 -0.0020 0.2683 8 : 0.0008 0.0000 0.0008 -0.0119 0.1930 0.0000 0.0000 0.2704 9 : 0.0000 0.0006 -0.0138 0.2053 -0.0118 0.0000 -0.0019 -0.0016 2.3812 10 : 0.0000 0.0000 0.0005 -0.0123 -0.0021 0.0000 0.0000 -0.0003 0.2864 2.5450 11 : 0.0000 0.0000 0.0000 -0.0019 -0.0002 0.0000 0.0000 0.0004 -0.0116 0.1905 0.2633 12 : 0.0000 0.0000 -0.0019 -0.0126 0.0007 0.0000 0.0005 0.0000 0.1927 -0.0134 0.0011 0.2723 13 : 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0114 0.1917 -0.0105 -0.0025 0.2542 14 : 0.2053 -0.0118 0.0005 0.0000 0.0006 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3812 15 : -0.0126 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1927 0.2723 16 : -0.0123 -0.0021 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2864 -0.0134 2.5450 17 : -0.0019 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0011 0.1905 0.2633 18 : 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0025 0.1917 -0.0105 0.2542 19 : 0.2395 -0.0155 -0.0054 -0.0133 0.2528 0.0008 0.0000 -0.0117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0019 0.0005 0.0000 0.0000 2.4067 20 : -0.0121 0.0008 0.0000 0.0008 -0.0116 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0005 0.0000 0.0000 0.0000 0.1931 0.2683 ***** SPIN 2 ***** 1 : 2.2856 2 : 0.2242 2.3789 3 : -0.0117 0.2625 2.3840 4 : -0.0038 -0.0116 0.2252 2.2856 5 : -0.0116 -0.0048 -0.0160 0.2242 2.3789 6 : -0.0118 0.1930 -0.0117 0.0008 0.0000 0.2721 7 : 0.0008 -0.0116 0.1930 -0.0119 0.0008 -0.0020 0.2697 8 : 0.0008 0.0000 0.0008 -0.0118 0.1930 0.0000 0.0000 0.2721 9 : 0.0000 0.0005 -0.0130 0.2226 -0.0110 0.0000 -0.0019 -0.0016 2.3920 10 : 0.0000 0.0000 0.0005 -0.0092 -0.0017 0.0000 0.0000 -0.0003 0.2632 2.2663 11 : 0.0000 0.0000 0.0000 -0.0019 -0.0003 0.0000 0.0000 0.0004 -0.0115 0.1918 0.2743 12 : 0.0000 0.0000 -0.0020 -0.0125 0.0007 0.0000 0.0005 0.0000 0.1922 -0.0131 0.0011 0.2723 13 : 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0113 0.1931 -0.0105 -0.0026 0.2653 14 : 0.2226 -0.0110 0.0005 0.0000 0.0005 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3920 15 : -0.0125 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1922 0.2723 16 : -0.0092 -0.0017 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2632 -0.0131 2.2663 17 : -0.0019 -0.0003 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0011 0.1918 0.2743 18 : 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0026 0.1931 -0.0105 0.2653 19 : 0.2252 -0.0160 -0.0051 -0.0117 0.2625 0.0008 0.0000 -0.0117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0020 0.0005 0.0000 0.0000 2.3840 20 : -0.0119 0.0008 0.0000 0.0008 -0.0116 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0005 0.0000 0.0000 0.0000 0.1930 0.2697 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0675 2 C 0.0213 3 C 0.0222 4 C 0.0675 5 C 0.0213 6 C 0.0336 7 C 0.0603 8 C 0.0336 9 C 0.0603 10 C 0.0222 11 H 0.0546 12 H 0.0574 13 H 0.0546 14 H 0.0587 15 H 0.0550 16 H 0.0694 17 H 0.0550 18 H 0.0587 19 H 0.0694 20 H 0.0574 Sum of these charges (accuracy NumInt/Tails) = 0.99990856 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.183 -3.735 0.082 0.068 2 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.188 -3.321 0.490 0.055 3 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.188 -3.321 0.491 0.056 4 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.183 -3.735 0.082 0.068 5 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.188 -3.321 0.490 0.055 6 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.117 -1.305 -0.423 0.021 7 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.117 -1.298 -0.415 0.024 8 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.117 -1.305 -0.423 0.021 9 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.187 -3.307 0.506 0.066 10 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.189 -2.824 0.987 0.127 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.117 -1.290 -0.408 0.026 12 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.117 -1.303 -0.421 0.021 13 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.115 -1.275 -0.390 0.038 14 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.187 -3.307 0.506 0.066 15 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.117 -1.303 -0.421 0.021 16 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.189 -2.824 0.987 0.127 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.117 -1.290 -0.408 0.026 18 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.115 -1.275 -0.390 0.038 19 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.188 -3.321 0.491 0.056 20 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.117 -1.298 -0.415 0.024 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 1.000 1.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------------------ Atomic electronic multipole moments from SCF equations (a.u.) for spin A ------------------------------------------------------------------------ atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.079560 -0.017608 0.004040 0.000000 -0.136008 -0.025786 0.000000 -0.144640 0.000000 0.280648 2 C 0.262466 -0.234118 -0.118740 0.000000 -0.047685 0.304109 0.000000 -0.168630 0.000000 0.216315 3 C 0.267618 0.029330 -0.257076 0.000000 -0.275911 0.027113 0.000000 0.054259 0.000000 0.221652 4 C -0.079560 0.017608 -0.004040 0.000000 -0.136008 -0.025786 0.000000 -0.144640 0.000000 0.280648 5 C 0.262466 0.234118 0.118740 0.000000 -0.047685 0.304109 0.000000 -0.168630 0.000000 0.216315 6 H -0.233626 -0.291568 -0.184889 0.000000 -0.111809 -0.285240 0.000000 0.023252 0.000000 0.088558 7 H -0.231175 0.006570 -0.345022 0.000000 0.113264 0.013446 0.000000 -0.201799 0.000000 0.088535 8 H -0.233626 0.291568 0.184889 0.000000 -0.111809 -0.285240 0.000000 0.023252 0.000000 0.088558 9 C 0.282052 -0.108777 -0.263185 0.000000 -0.284747 -0.070825 0.000000 0.083388 0.000000 0.201358 10 C 0.418160 0.285246 0.130050 0.000000 -0.167389 -0.260895 0.000000 0.124556 0.000000 0.042832 11 H -0.231478 0.056731 0.347896 0.000000 0.102156 -0.100405 0.000000 -0.195975 0.000000 0.093819 12 H -0.233011 -0.034468 -0.342299 0.000000 0.113219 -0.064455 0.000000 -0.200209 0.000000 0.086990 13 H -0.221447 0.282545 -0.210235 0.000000 -0.092948 0.300833 0.000000 -0.000608 0.000000 0.093557 14 C 0.282052 0.108777 0.263185 0.000000 -0.284747 -0.070825 0.000000 0.083388 0.000000 0.201358 15 H -0.233011 0.034468 0.342299 0.000000 0.113219 -0.064455 0.000000 -0.200209 0.000000 0.086990 16 C 0.418160 -0.285246 -0.130050 0.000000 -0.167389 -0.260895 0.000000 0.124556 0.000000 0.042832 17 H -0.231478 -0.056731 -0.347896 0.000000 0.102156 -0.100405 0.000000 -0.195975 0.000000 0.093819 18 H -0.221447 -0.282545 0.210235 0.000000 -0.092948 0.300833 0.000000 -0.000608 0.000000 0.093557 19 C 0.267618 -0.029330 0.257076 0.000000 -0.275911 0.027113 0.000000 0.054259 0.000000 0.221652 20 H -0.231175 -0.006570 0.345022 0.000000 0.113264 0.013446 0.000000 -0.201799 0.000000 0.088535 ------------------------------------------------------------------------ Atomic electronic multipole moments from SCF equations (a.u.) for spin B ------------------------------------------------------------------------ atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C 0.100840 0.018420 -0.014737 0.000000 -0.248329 0.032674 0.000000 -0.199495 0.000000 0.447824 2 C 0.296428 -0.248006 -0.098870 0.000000 -0.083825 0.325578 0.000000 -0.170047 0.000000 0.253872 3 C 0.293030 0.053472 -0.258749 0.000000 -0.293067 0.062334 0.000000 0.040890 0.000000 0.252177 4 C 0.100840 -0.018420 0.014737 0.000000 -0.248329 0.032674 0.000000 -0.199495 0.000000 0.447824 5 C 0.296428 0.248006 0.098870 0.000000 -0.083825 0.325578 0.000000 -0.170047 0.000000 0.253872 6 H -0.235817 -0.292045 -0.185105 0.000000 -0.112111 -0.285726 0.000000 0.023359 0.000000 0.088753 7 H -0.233030 0.006648 -0.345486 0.000000 0.113466 0.013629 0.000000 -0.202182 0.000000 0.088717 8 H -0.235817 0.292045 0.185105 0.000000 -0.112111 -0.285726 0.000000 0.023359 0.000000 0.088753 9 C 0.276465 -0.063926 -0.271459 0.000000 -0.300219 -0.026901 0.000000 0.074410 0.000000 0.225809 10 C 0.716289 0.270209 0.119826 0.000000 -0.300979 -0.236999 0.000000 0.002981 0.000000 0.297998 11 H -0.245122 0.056910 0.350119 0.000000 0.102794 -0.100906 0.000000 -0.197197 0.000000 0.094403 12 H -0.233427 -0.034685 -0.342928 0.000000 0.113313 -0.064893 0.000000 -0.200693 0.000000 0.087381 13 H -0.235656 0.284359 -0.211868 0.000000 -0.093415 0.302987 0.000000 -0.000816 0.000000 0.094231 14 C 0.276465 0.063926 0.271459 0.000000 -0.300219 -0.026901 0.000000 0.074410 0.000000 0.225809 15 H -0.233427 0.034685 0.342928 0.000000 0.113313 -0.064893 0.000000 -0.200693 0.000000 0.087381 16 C 0.716289 -0.270209 -0.119826 0.000000 -0.300979 -0.236999 0.000000 0.002981 0.000000 0.297998 17 H -0.245122 -0.056910 -0.350119 0.000000 0.102794 -0.100906 0.000000 -0.197197 0.000000 0.094403 18 H -0.235656 -0.284359 0.211868 0.000000 -0.093415 0.302987 0.000000 -0.000816 0.000000 0.094231 19 C 0.293030 -0.053472 0.258749 0.000000 -0.293067 0.062334 0.000000 0.040890 0.000000 0.252177 20 H -0.233030 -0.006648 0.345486 0.000000 0.113466 0.013629 0.000000 -0.202182 0.000000 0.088717 ---------------------------------- MDC atomic charges (spinA + spinB) ---------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Given here are the atomic charges of both spins added. These should be compared to the values from a "normal" RESTRICTED calculation. Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C 0.021280 -0.127196 0.093323 2 C 0.558894 0.141995 0.026928 3 C 0.560649 0.147727 0.007885 4 C 0.021280 -0.127196 0.093323 5 C 0.558894 0.141995 0.026928 6 H -0.469443 -0.015708 0.047614 7 H -0.464206 0.001588 0.066916 8 H -0.469443 -0.015708 0.047614 9 C 0.558516 0.082057 0.026053 10 C 1.134449 0.425002 0.001455 11 H -0.476600 -0.088068 0.075423 12 H -0.466437 -0.006857 0.063882 13 H -0.457103 -0.060540 0.090521 14 C 0.558516 0.082057 0.026053 15 H -0.466437 -0.006857 0.063882 16 C 1.134449 0.425002 0.001455 17 H -0.476600 -0.088068 0.075423 18 H -0.457103 -0.060540 0.090521 19 C 0.560649 0.147727 0.007885 20 H -0.464206 0.001588 0.066916 -------------------------------- MDC spin density (spinA - spinB) -------------------------------- With an UNRESTRICTED calculation, there are two sets of atomic multipoles, one for the Alpha-electrons, and one for the Beta-electrons. For both sets, we get atomic charges. Reported here are the differences, which usually are regarded as spin densities. Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.180400 -0.152966 -0.188692 2 C -0.033962 -0.039229 -0.039685 3 C -0.025412 -0.031226 -0.028154 4 C -0.180400 -0.152966 -0.188692 5 C -0.033962 -0.039229 -0.039685 6 H 0.002191 -0.000442 0.011539 7 H 0.001855 -0.000486 0.011472 8 H 0.002191 -0.000442 0.011539 9 C 0.005587 -0.005794 0.013283 10 C -0.298128 -0.270933 -0.374167 11 H 0.013645 0.003638 0.045452 12 H 0.000416 -0.004373 0.007894 13 H 0.014209 0.001811 0.041059 14 C 0.005587 -0.005794 0.013283 15 H 0.000416 -0.004373 0.007894 16 C -0.298128 -0.270933 -0.374167 17 H 0.013645 0.003638 0.045452 18 H 0.014209 0.001811 0.041059 19 C -0.025412 -0.031226 -0.028154 20 H 0.001855 -0.000486 0.011472 --------------------------------------------- Represented total molecular multipole moments --------------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Reported here are the Molecular multipole moments of both spins added. They should be compared to the values from a "normal" RESTRICTED calculation. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 1.0000 0.0000 0.0000 0.0000 3.7291 -9.7943 0.0000 -25.2592 0.0000 21.5301 MDC-d 1.0000 0.0000 0.0000 0.0000 25.4553 -12.7742 0.0000 -9.3018 0.0000 -16.1535 MDC-q 1.0000 0.0000 0.0000 0.0000 25.5156 -11.3812 0.0000 -5.8707 0.0000 -19.6450 Fit.Dens. 1.0000 0.0000 0.0000 0.0000 25.5156 -11.5215 0.0000 -5.8707 0.0000 -19.6450 ========== S**2 value *** see also R. Bulo et al., J.Am.Chem.Soc., 124 (2002) 13903-13910, note (29) *** ========== exact expectation value Total S2 (S squared) 0.75000 0.75910 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ************************************************************************************ Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin ************************************************************************************ ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 28.38198958 -11.62534626 0.00000000 -4.53555798 0.00000000 -23.84643160 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* ***** SPIN 1 ***** === A.g === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 -1.0015 -0.0110 0.0065 0.0004 -0.0093 -0.0437 0.0003 0.0183 -0.0110 0.0121 2 0.0103 -0.0053 0.0049 0.0001 -0.0073 -0.3979 0.0179 0.3155 -0.2071 0.2271 3 -0.0007 -0.0040 0.0006 0.0001 0.0041 0.0565 0.1292 0.0556 -0.1887 -0.2106 4 0.0002 0.0021 0.0052 -0.0001 0.0015 -0.0305 -0.0598 -0.1994 -0.2431 0.0561 5 0.0104 0.0020 0.9833 0.0087 -0.1906 -0.0402 -0.0154 -0.0238 -0.0151 -0.0082 6 -0.0063 0.0000 -0.0113 -0.0001 -0.0045 -0.3313 -0.1493 -0.3310 -0.2560 -0.2382 7 -0.0003 0.0002 0.0016 0.0001 0.0041 0.0638 0.0642 0.0208 -0.1966 -0.1244 8 0.0048 0.0001 -0.0001 -0.0001 -0.0023 0.0564 -0.0130 -0.0977 0.1916 -0.2604 9 0.0102 0.0024 -0.1930 -0.0120 -0.9828 -0.0402 -0.0172 -0.0016 0.0285 -0.0013 10 -0.0063 0.0000 0.0084 0.0002 0.0088 -0.3286 -0.1656 -0.0170 0.4661 -0.0677 11 0.0042 0.0000 0.0043 0.0000 -0.0007 0.0116 -0.0363 -0.2329 -0.0352 -0.2091 12 0.0024 0.0002 -0.0025 0.0000 -0.0004 0.0843 0.0425 0.0358 0.1008 -0.2048 13 0.0129 -1.0010 0.0011 0.0344 -0.0030 -0.0198 0.0444 0.0115 -0.0002 -0.0130 14 -0.0056 0.0105 -0.0001 0.0071 0.0000 -0.1719 0.4350 0.2133 -0.0196 -0.2646 15 -0.0039 -0.0015 0.0002 -0.0049 0.0001 -0.0320 -0.1019 0.2229 -0.0768 -0.0368 16 0.0024 -0.0006 0.0002 -0.0021 0.0001 0.0333 -0.0444 0.0360 0.0974 -0.0850 17 0.0000 0.0375 -0.0109 1.0010 -0.0100 -0.0096 0.0421 -0.0222 0.0074 0.0082 18 0.0001 -0.0077 0.0003 -0.0103 0.0001 -0.0849 0.4417 -0.3465 0.1552 0.2441 19 0.0002 -0.0050 0.0001 -0.0014 0.0000 -0.0337 0.1068 0.0527 -0.0469 -0.1443 20 -0.0003 -0.0020 0.0000 -0.0006 0.0000 -0.0074 0.0409 0.0216 0.0418 -0.0724 21 -0.0001 0.0002 -0.0067 0.0000 0.0013 0.0534 0.0217 0.1319 0.1185 0.2153 22 -0.0001 0.0000 0.0013 0.0001 0.0067 0.0517 0.0292 -0.0135 -0.2090 0.1355 23 0.0002 -0.0003 0.0002 -0.0069 0.0001 0.0155 -0.0933 0.1280 -0.0273 -0.1316 24 -0.0001 0.0069 0.0000 -0.0002 0.0001 0.0291 -0.0928 -0.0945 -0.0424 0.1506 25 0.0000 -0.0003 0.0001 -0.0069 0.0001 0.0118 -0.0889 0.1201 -0.0759 -0.1244 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0027 -0.0011 -0.0007 0.0036 -0.0033 -0.0802 -0.0425 0.0776 0.0934 0.0202 2 0.1392 -0.0847 0.1225 -0.0410 0.0594 0.7384 0.3758 -0.6877 -0.8261 -0.1695 3 0.1592 0.0010 0.0031 -0.4114 -0.0033 0.3435 -0.2939 -0.2370 0.3087 0.1492 4 -0.1332 0.0224 0.1315 -0.0686 -0.4205 -0.2689 -0.1306 -0.4314 0.0091 0.3848 5 -0.0051 0.0012 -0.0014 -0.0031 -0.0015 -0.0320 0.0201 -0.1304 -0.0182 0.0856 6 -0.0549 -0.1057 -0.0414 -0.0095 -0.0122 0.2774 -0.1620 1.1429 0.1519 -0.7092 7 0.2260 -0.1858 0.1954 0.3534 0.0150 0.1803 -0.4327 -0.0268 0.1854 0.1927 8 0.0721 0.0085 -0.1570 0.0292 0.3984 0.2627 -0.0337 -0.2199 -0.4570 -0.1367 9 -0.0015 0.0020 -0.0035 0.0001 0.0027 -0.0129 0.0929 0.0488 -0.1005 -0.0765 10 0.0843 0.1175 0.0524 -0.0055 0.0221 0.1013 -0.8081 -0.4327 0.8647 0.6411 11 -0.1099 0.0902 -0.1570 -0.4073 -0.0326 0.1462 0.2258 -0.3679 -0.2599 0.1347 12 0.2526 -0.0435 0.2598 -0.0668 -0.3253 0.3943 -0.0064 0.1574 0.0051 -0.2613 13 -0.0067 0.0064 0.0046 0.0039 0.0008 0.0537 -0.0468 -0.0278 -0.0716 -0.0344 14 -0.2020 0.0892 -0.1298 -0.0900 0.0289 -0.5232 0.4137 0.2549 0.6496 0.2439 15 0.1970 -0.2053 -0.2432 -0.2736 0.0727 -0.3922 0.0627 0.3688 -0.0319 0.1576 16 -0.2300 -0.3282 -0.2058 0.1907 -0.2530 0.5031 0.4018 0.1166 0.1965 0.0969 17 -0.0006 0.0052 0.0044 0.0026 -0.0003 -0.0312 0.0089 -0.0742 0.0743 -0.0990 18 0.1102 -0.0298 0.0333 0.0124 0.0277 0.3082 -0.0931 0.6153 -0.6492 0.8082 19 -0.1138 0.4659 0.0787 0.2122 -0.0097 -0.0584 -0.1227 -0.0731 -0.0893 -0.6046 20 -0.2946 -0.1632 0.4191 -0.0803 0.1990 0.2580 0.4374 -0.1798 0.2764 -0.0012 21 -0.1322 0.1460 -0.0095 -0.3403 -0.2079 0.5220 -0.4351 0.4472 0.0504 -0.3537 22 -0.1788 -0.0126 -0.2315 0.0544 0.3492 0.4948 -0.5186 -0.1045 0.4407 0.0828 23 -0.2446 -0.0283 0.3424 -0.1015 0.1776 -0.1783 -0.4642 0.4779 -0.6086 0.5360 24 0.2000 0.2135 0.2465 -0.1148 0.2647 0.1453 0.7018 0.3256 0.5459 0.1772 25 0.0029 0.3477 -0.1687 0.2036 -0.1382 0.4733 0.3151 0.2797 -0.1277 0.8523 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0500 0.0021 0.0113 -0.0228 -0.0068 2 -0.3648 -0.0056 -0.1011 0.1807 0.0504 3 0.7489 -0.0662 -0.2292 0.5865 -0.3770 4 -0.4543 -0.1803 0.2632 -0.0807 -0.8961 5 -0.0293 0.0225 -0.0411 -0.0130 -0.0028 6 0.2333 -0.1932 0.3101 0.0870 0.0228 7 -0.2983 -0.6362 -0.4975 -0.5578 0.3624 8 -0.4146 -0.5302 0.3252 0.0710 -0.7799 9 0.0024 -0.0207 0.0330 0.0213 0.0037 10 -0.0269 0.1771 -0.2384 -0.1559 -0.0293 11 -0.3127 0.0926 -0.5047 -0.4544 0.8408 12 -0.5281 0.7768 0.5339 -0.0144 0.0621 13 0.1049 0.0534 -0.0440 -0.0551 -0.0371 14 -0.8439 -0.3998 0.3129 0.3641 0.2406 15 -0.0664 0.3282 -0.1991 -0.8902 -0.6059 16 -0.1258 0.1426 -0.7606 0.3095 -0.4386 17 -0.0312 -0.0517 0.0412 0.0560 0.0597 18 0.2667 0.3866 -0.2848 -0.3818 -0.3933 19 0.1011 0.4280 -0.7016 -0.3972 -0.5347 20 0.4570 -0.0398 0.3671 -0.7863 -0.1754 21 -0.2668 -0.7668 -0.0490 -0.3311 -0.0723 22 -0.4345 0.7223 0.3335 -0.0856 0.0213 23 -0.2441 0.2170 -0.3096 0.4981 0.0553 24 -0.4748 -0.0595 -0.4719 0.2969 -0.2604 25 0.3156 -0.1359 0.4965 -0.2574 0.0900 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 1.00 1.00 1.00 0.00 0.00 CF+SFO 1 -0.5436 0.0131 0.5274 0.0072 -0.7447 2 -0.1992 -0.6493 0.2917 -0.3329 0.6643 3 0.1872 -0.6554 -0.2710 0.3493 -0.6621 4 0.5000 -0.0075 0.3184 -0.7561 -0.4080 5 0.3608 0.0124 0.6158 0.7076 0.2136 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 1.00 1.00 0.00 0.00 0.00 CF+SFO 1 -0.5123 -0.0328 0.6151 -0.0439 0.6826 2 -0.4048 -0.2533 -0.4097 -0.7771 -0.2821 3 -0.4017 -0.2564 -0.3482 0.8229 -0.2310 4 -0.2489 0.5596 0.3591 0.0097 -0.7649 5 -0.1329 0.6160 -0.6189 0.0123 0.5248 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 1.0015 0.0109 0.0092 -0.0005 -0.0061 -0.0384 0.0052 0.0296 -0.0027 -0.0016 2 -0.0106 0.0053 0.0075 -0.0002 -0.0052 -0.4088 0.0639 0.3791 -0.0400 -0.0955 3 0.0010 0.0040 -0.0013 0.0000 0.0044 -0.0365 -0.0962 -0.0748 0.1840 -0.2698 4 -0.0004 -0.0021 0.0046 0.0002 0.0032 0.0149 -0.1639 0.0629 -0.1525 -0.1454 5 -0.0104 -0.0013 0.9862 -0.0095 0.1753 -0.0172 -0.0402 0.0242 -0.0067 0.0052 6 0.0067 0.0000 -0.0116 0.0000 0.0048 -0.1631 -0.4480 0.2852 -0.1320 0.1794 7 -0.0001 -0.0002 0.0019 -0.0001 -0.0044 -0.0390 0.0782 0.0288 -0.0828 -0.1187 8 -0.0051 0.0000 0.0002 0.0001 0.0023 0.0872 -0.0679 -0.0949 0.0899 0.1964 9 0.0101 0.0017 -0.1777 0.0030 0.9858 0.0152 -0.0456 -0.0113 0.0104 -0.0019 10 -0.0067 -0.0001 0.0085 -0.0001 -0.0092 0.1417 -0.5050 -0.1312 0.2172 -0.0901 11 0.0043 -0.0001 0.0044 -0.0001 0.0006 -0.0946 -0.0651 0.1357 -0.0115 0.2753 12 0.0028 0.0002 -0.0028 0.0001 0.0008 -0.0142 0.0354 0.0120 -0.0131 -0.0833 13 0.0128 -1.0010 -0.0011 0.0345 0.0014 0.0426 0.0008 0.0212 -0.0201 0.0024 14 -0.0055 0.0105 0.0001 0.0071 0.0000 0.3961 0.0039 0.2165 -0.4299 0.0454 15 -0.0038 -0.0015 -0.0001 -0.0049 0.0000 -0.0017 -0.0411 -0.1881 -0.1323 0.0390 16 0.0023 -0.0006 -0.0001 -0.0021 -0.0001 -0.0576 -0.0213 -0.0014 -0.1183 -0.3431 17 0.0000 0.0375 0.0099 1.0010 -0.0013 0.0290 0.0063 0.0367 0.0159 0.0008 18 0.0001 -0.0077 -0.0002 -0.0103 0.0000 0.2811 0.0645 0.4312 0.3718 -0.0614 19 0.0001 -0.0050 -0.0001 -0.0014 0.0000 0.0883 0.0111 0.0592 -0.1725 0.2202 20 -0.0002 -0.0020 0.0001 -0.0006 0.0000 0.0256 -0.0034 0.0393 -0.1132 -0.2173 21 0.0001 -0.0001 -0.0067 0.0000 -0.0012 0.0378 0.1118 -0.0671 0.0684 -0.0685 22 -0.0001 0.0000 0.0012 0.0000 -0.0066 -0.0313 0.1225 0.0322 -0.0631 0.1040 23 0.0002 -0.0003 -0.0002 -0.0069 0.0000 -0.0561 -0.0199 -0.0984 -0.2083 -0.0856 24 -0.0001 0.0069 0.0000 -0.0002 -0.0001 -0.0774 0.0101 -0.0516 0.2158 0.2059 25 0.0000 -0.0003 0.0000 -0.0069 0.0000 -0.0484 -0.0137 -0.1055 -0.1638 0.2119 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0038 -0.0018 0.0001 0.0001 -0.0027 0.0530 0.0482 0.0736 0.0192 -0.0433 2 -0.2656 -0.2107 -0.0241 -0.0210 0.0758 -0.5061 -0.4699 -0.6744 -0.1488 0.4015 3 0.0127 0.1372 0.1804 -0.2836 0.2511 -0.2258 -0.6460 0.1688 0.1971 -0.2904 4 0.2444 -0.2914 0.0938 -0.1158 -0.2152 0.5101 -0.1255 -0.2748 -0.2027 -0.2247 5 0.0033 0.0000 0.0026 0.0026 -0.0004 -0.0208 -0.0192 -0.0973 0.0172 0.0366 6 0.2310 0.0597 0.0808 0.0312 -0.0490 0.2108 0.1876 0.8783 -0.1248 -0.3405 7 0.2648 0.1740 -0.3422 -0.2782 0.0449 -0.0460 -0.4828 0.3186 -0.0374 -0.1559 8 -0.0622 0.3569 -0.1780 0.1407 0.1794 0.3354 -0.3247 -0.1751 -0.3603 -0.1610 9 -0.0045 -0.0006 0.0034 0.0012 0.0014 0.0214 0.0237 0.0700 0.0416 -0.0525 10 -0.2406 -0.1001 0.0949 -0.0588 0.0143 -0.2126 -0.2311 -0.6582 -0.3544 0.4616 11 -0.2060 0.0783 -0.0031 0.3248 0.0414 0.0687 -0.4387 0.1223 0.2698 -0.3053 12 -0.2087 -0.1665 -0.5029 -0.0378 -0.0999 0.4503 -0.1864 -0.1706 -0.4673 -0.1567 13 -0.0056 0.0001 0.0016 -0.0059 -0.0020 0.0320 0.0864 0.0073 -0.0663 -0.0696 14 -0.0527 -0.0247 0.0095 0.0166 0.0295 -0.3025 -0.8074 -0.0628 0.5418 0.6163 15 0.2724 -0.1818 -0.1178 0.3130 -0.0770 -0.2858 -0.4143 -0.1755 0.1701 -0.2303 16 -0.0540 0.0525 0.0156 0.2010 0.3774 0.5800 0.0368 -0.1332 0.3338 0.1185 17 -0.0037 0.0029 0.0020 -0.0055 -0.0002 -0.0135 -0.0214 0.0729 -0.0541 0.1211 18 0.0902 0.0072 -0.0215 -0.0485 -0.0326 0.1312 0.2253 -0.6120 0.4381 -1.0156 19 -0.2163 -0.0088 0.0892 -0.4089 0.0859 -0.0196 -0.0035 0.1579 -0.4560 -0.0409 20 -0.1896 0.3075 0.0934 0.0159 -0.3763 0.4733 0.0290 0.1962 0.1752 0.2818 21 -0.2323 -0.3024 0.2700 0.1089 -0.0602 0.2641 -0.5202 0.6334 -0.2295 -0.4986 22 0.2564 0.1687 0.3572 0.0524 0.0616 0.3495 -0.3117 -0.5814 -0.6918 0.0784 23 -0.1728 0.2326 0.0700 -0.0394 -0.3303 -0.4260 0.0533 -0.4872 0.0838 -0.8468 24 0.0568 0.0023 0.0114 -0.1924 -0.3659 0.4220 -0.4829 -0.1450 0.6355 0.4319 25 -0.0791 -0.1326 0.0228 -0.2490 0.2878 0.4488 0.1947 -0.3459 0.6821 -0.3400 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0079 0.0786 -0.0905 -0.0250 0.0538 2 0.0441 -0.5744 0.6842 0.1785 -0.3767 3 0.3471 0.0040 0.0806 -0.3769 0.7785 4 0.6744 0.2338 0.2027 -0.5433 -0.5102 5 0.0603 0.1042 0.0365 -0.0350 -0.0674 6 -0.4480 -0.7866 -0.2904 0.2400 0.4779 7 -0.5569 0.4229 0.0537 0.2594 -0.7529 8 0.3917 -0.7168 0.4451 -0.1489 -0.4861 9 0.1089 -0.0631 0.0038 -0.0592 0.0591 10 -0.8380 0.4828 -0.0057 0.4212 -0.4236 11 0.1630 1.0304 -0.1402 -0.2701 -0.0582 12 -0.1792 -0.0368 -0.3420 -0.1890 0.8694 13 0.0298 0.0665 0.0535 0.0799 -0.0123 14 -0.2006 -0.5103 -0.3774 -0.5427 0.1003 15 0.1828 -0.0222 0.4878 0.8723 0.4904 16 0.2296 -0.0470 -0.6165 0.6461 -0.2139 17 0.0100 0.0028 -0.0296 -0.0953 -0.0177 18 -0.0987 -0.0123 0.2176 0.6500 0.1068 19 0.6212 0.2567 -0.0415 0.9098 0.1056 20 -0.1339 0.2060 0.8790 0.2219 0.3261 21 -0.4237 -0.3773 0.0417 0.1689 -0.4406 22 -0.5205 0.1793 -0.2142 0.0214 0.4309 23 -0.0536 -0.2538 -0.5671 -0.0092 -0.2281 24 0.1690 -0.2839 -0.5599 0.3235 -0.0846 25 -0.5520 -0.0636 0.5317 -0.1982 0.1079 ***** SPIN 2 ***** === A.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 -1.0015 -0.0121 -0.0067 -0.0099 0.0003 -0.0441 0.0014 0.0185 -0.0124 0.0125 2 0.0100 -0.0053 -0.0048 -0.0073 0.0000 -0.3877 0.0298 0.3034 -0.2206 0.2183 3 -0.0007 -0.0040 -0.0007 0.0041 0.0000 0.0562 0.1332 0.0417 -0.1859 -0.2123 4 0.0002 0.0021 -0.0052 0.0014 -0.0002 -0.0302 -0.0626 -0.2060 -0.2324 0.0572 5 0.0108 0.0019 -0.9804 -0.2052 0.0025 -0.0403 -0.0155 -0.0241 -0.0141 -0.0082 6 -0.0062 0.0000 0.0114 -0.0043 0.0001 -0.3362 -0.1513 -0.3355 -0.2434 -0.2342 7 -0.0003 0.0002 -0.0017 0.0041 0.0001 0.0659 0.0670 0.0090 -0.1964 -0.1321 8 0.0048 0.0001 0.0002 -0.0023 -0.0001 0.0552 -0.0163 -0.0930 0.1980 -0.2615 9 0.0106 0.0023 0.2077 -0.9799 0.0012 -0.0402 -0.0172 0.0002 0.0283 -0.0011 10 -0.0063 0.0000 -0.0085 0.0086 0.0000 -0.3343 -0.1675 0.0103 0.4621 -0.0612 11 0.0042 0.0000 -0.0042 -0.0007 0.0000 0.0096 -0.0409 -0.2363 -0.0220 -0.2066 12 0.0023 0.0002 0.0025 -0.0003 0.0000 0.0855 0.0432 0.0370 0.1036 -0.2105 13 0.0139 -1.0015 -0.0012 -0.0025 0.0168 -0.0191 0.0443 0.0102 -0.0002 -0.0125 14 -0.0056 0.0104 0.0001 0.0001 0.0072 -0.1728 0.4520 0.1963 -0.0217 -0.2542 15 -0.0038 -0.0014 -0.0002 0.0000 -0.0049 -0.0336 -0.0959 0.2278 -0.0901 -0.0459 16 0.0023 -0.0006 -0.0002 0.0001 -0.0021 0.0333 -0.0445 0.0413 0.0976 -0.0845 17 -0.0001 0.0198 0.0023 0.0017 1.0015 -0.0095 0.0425 -0.0241 0.0092 0.0098 18 0.0001 -0.0075 -0.0002 0.0000 -0.0100 -0.0787 0.4165 -0.3413 0.1685 0.2439 19 0.0002 -0.0049 -0.0001 -0.0001 -0.0014 -0.0329 0.1077 0.0456 -0.0466 -0.1372 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 -0.0071 0.0411 0.0207 0.0418 -0.0667 21 -0.0001 0.0002 0.0067 0.0014 0.0001 0.0550 0.0224 0.1390 0.1135 0.2197 22 -0.0001 0.0001 -0.0014 0.0067 0.0000 0.0533 0.0298 -0.0234 -0.2111 0.1372 23 0.0002 -0.0001 -0.0002 0.0000 -0.0068 0.0154 -0.0933 0.1332 -0.0346 -0.1338 24 -0.0001 0.0069 0.0000 0.0001 -0.0001 0.0295 -0.0982 -0.0925 -0.0416 0.1480 25 0.0000 -0.0002 0.0000 0.0000 -0.0068 0.0116 -0.0889 0.1234 -0.0841 -0.1291 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0032 -0.0014 -0.0003 0.0037 -0.0030 -0.0763 -0.0324 0.0809 0.0963 0.0177 2 -0.1422 -0.0855 0.1205 -0.0436 0.0560 0.7071 0.2881 -0.7223 -0.8570 -0.1495 3 -0.1533 0.0062 0.0014 -0.4084 -0.0250 0.3520 -0.2949 -0.2248 0.3017 0.1219 4 0.1304 0.0227 0.1341 -0.0478 -0.4216 -0.2708 -0.1744 -0.4119 0.0404 0.3816 5 0.0052 0.0013 -0.0014 -0.0029 -0.0016 -0.0344 0.0066 -0.1332 -0.0138 0.0834 6 0.0604 -0.1045 -0.0384 -0.0117 -0.0165 0.2981 -0.0440 1.1649 0.1148 -0.6901 7 -0.2244 -0.1893 0.1943 0.3481 0.0329 0.1932 -0.4245 0.0164 0.2021 0.2020 8 -0.0656 0.0109 -0.1613 0.0093 0.4002 0.2514 -0.0687 -0.2016 -0.4648 -0.1176 9 0.0015 0.0020 -0.0035 -0.0001 0.0025 -0.0163 0.0932 0.0412 -0.1060 -0.0732 10 -0.0854 0.1169 0.0508 -0.0025 0.0256 0.1313 -0.8121 -0.3660 0.9113 0.6122 11 0.1161 0.0967 -0.1573 -0.4054 -0.0557 0.1306 0.1799 -0.3919 -0.2548 0.1439 12 -0.2506 -0.0423 0.2578 -0.0525 -0.3265 0.3982 0.0097 0.1640 -0.0021 -0.2472 13 0.0068 0.0063 0.0045 0.0041 0.0009 0.0517 -0.0506 -0.0253 -0.0731 -0.0351 14 0.2052 0.0960 -0.1240 -0.0901 0.0268 -0.5030 0.4488 0.2315 0.6616 0.2465 15 -0.1931 -0.2067 -0.2465 -0.2821 0.0585 -0.3931 0.0942 0.3557 -0.0083 0.1577 16 0.2371 -0.3307 -0.2020 0.2006 -0.2435 0.5000 0.4305 0.0688 0.1817 0.0946 17 -0.0001 0.0051 0.0046 0.0028 -0.0001 -0.0289 0.0022 -0.0707 0.0713 -0.1014 18 -0.1128 -0.0297 0.0324 0.0115 0.0282 0.2907 -0.0386 0.5932 -0.6314 0.8363 19 0.1110 0.4600 0.0778 0.2151 0.0005 -0.0618 -0.1344 -0.0537 -0.0899 -0.6119 20 0.2887 -0.1550 0.4159 -0.0899 0.1946 0.2567 0.4290 -0.2352 0.2493 -0.0312 21 0.1283 0.1491 -0.0081 -0.3277 -0.2248 0.5381 -0.3837 0.4987 0.0346 -0.3289 22 0.1794 -0.0131 -0.2315 0.0371 0.3503 0.5148 -0.5059 -0.0553 0.4560 0.0800 23 0.2491 -0.0236 0.3492 -0.1121 0.1764 -0.1852 -0.4270 0.5119 -0.5652 0.5732 24 -0.2071 0.2139 0.2414 -0.1260 0.2587 0.1544 0.7542 0.2566 0.5324 0.1742 25 -0.0003 0.3513 -0.1728 0.2172 -0.1318 0.4602 0.3468 0.2173 -0.1356 0.8499 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0529 0.0023 0.0117 -0.0227 -0.0070 2 -0.3921 -0.0069 -0.1054 0.1806 0.0520 3 0.7588 -0.0599 -0.2325 0.5884 -0.3734 4 -0.4526 -0.1869 0.2799 -0.0588 -0.8958 5 -0.0306 0.0204 -0.0408 -0.0132 -0.0038 6 0.2447 -0.1771 0.3087 0.0885 0.0306 7 -0.2856 -0.6580 -0.4773 -0.5561 0.3538 8 -0.4192 -0.5272 0.3423 0.0941 -0.7724 9 0.0000 -0.0188 0.0327 0.0212 0.0047 10 -0.0066 0.1620 -0.2361 -0.1552 -0.0371 11 -0.3237 0.0745 -0.5072 -0.4698 0.8293 12 -0.5369 0.7847 0.5146 -0.0173 0.0637 13 0.1015 0.0532 -0.0462 -0.0564 -0.0392 14 -0.8158 -0.4013 0.3304 0.3742 0.2554 15 -0.0724 0.3086 -0.1945 -0.8859 -0.6207 16 -0.1246 0.1217 -0.7595 0.3073 -0.4387 17 -0.0323 -0.0517 0.0425 0.0571 0.0618 18 0.2786 0.3923 -0.2977 -0.3940 -0.4113 19 0.0698 0.4006 -0.7095 -0.3992 -0.5468 20 0.4545 -0.0395 0.3788 -0.7853 -0.1843 21 -0.2553 -0.7726 -0.0285 -0.3183 -0.0715 22 -0.4312 0.7214 0.3180 -0.0870 0.0191 23 -0.2305 0.2236 -0.3242 0.4881 0.0548 24 -0.4591 -0.0785 -0.4617 0.2986 -0.2551 25 0.3405 -0.1130 0.4983 -0.2603 0.0853 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 1.00 1.00 0.00 0.00 0.00 CF+SFO 1 -0.5342 0.0087 0.5148 0.0411 -0.7591 2 -0.2045 -0.6496 0.3137 -0.3341 0.6517 3 0.1953 -0.6552 -0.2989 0.3489 -0.6479 4 0.5281 -0.0065 0.3708 -0.7078 -0.4147 5 0.3259 0.0101 0.5721 0.7537 0.2326 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 1.00 1.00 0.00 0.00 0.00 CF+SFO 1 -0.4908 0.0000 0.6307 -0.0504 0.6845 2 -0.4184 0.2639 -0.3976 -0.7751 -0.2752 3 -0.4171 0.2675 -0.3206 0.8243 -0.2262 4 -0.2512 -0.6137 0.3079 0.0070 -0.7447 5 -0.1160 -0.5540 -0.6527 0.0196 0.5559 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 1.0015 0.0120 0.0098 0.0064 -0.0002 -0.0392 0.0040 0.0299 -0.0026 -0.0019 2 -0.0103 0.0053 0.0076 0.0051 0.0000 -0.4044 0.0475 0.3718 -0.0367 -0.0991 3 0.0010 0.0040 -0.0013 -0.0043 0.0000 -0.0390 -0.0926 -0.0816 0.1786 -0.2691 4 -0.0004 -0.0022 0.0045 -0.0033 0.0002 0.0168 -0.1636 0.0577 -0.1527 -0.1406 5 -0.0108 -0.0012 0.9837 -0.1889 -0.0021 -0.0170 -0.0412 0.0224 -0.0066 0.0053 6 0.0066 0.0000 -0.0116 -0.0046 -0.0001 -0.1652 -0.4575 0.2724 -0.1315 0.1810 7 -0.0001 -0.0002 0.0020 0.0043 -0.0001 -0.0401 0.0782 0.0331 -0.0865 -0.1171 8 -0.0050 0.0000 0.0001 -0.0023 0.0001 0.0881 -0.0658 -0.0982 0.0902 0.1957 9 0.0105 0.0016 -0.1913 -0.9832 0.0002 0.0151 -0.0450 -0.0128 0.0103 -0.0021 10 -0.0067 -0.0001 0.0086 0.0090 -0.0001 0.1448 -0.5001 -0.1555 0.2176 -0.0950 11 0.0042 -0.0001 0.0044 -0.0007 0.0000 -0.0963 -0.0720 0.1355 -0.0080 0.2736 12 0.0028 0.0002 -0.0028 -0.0008 0.0000 -0.0139 0.0348 0.0126 -0.0123 -0.0893 13 0.0138 -1.0015 -0.0013 -0.0013 0.0167 0.0421 0.0001 0.0215 -0.0193 0.0022 14 -0.0055 0.0104 0.0000 0.0000 0.0072 0.4060 -0.0018 0.2310 -0.4178 0.0488 15 -0.0038 -0.0014 -0.0001 0.0000 -0.0049 0.0029 -0.0344 -0.1917 -0.1416 0.0438 16 0.0023 -0.0006 -0.0001 0.0001 -0.0021 -0.0579 -0.0214 -0.0012 -0.1230 -0.3462 17 0.0000 0.0198 0.0021 -0.0002 1.0015 0.0291 0.0051 0.0381 0.0181 0.0004 18 0.0001 -0.0075 -0.0001 0.0000 -0.0100 0.2644 0.0474 0.4185 0.3717 -0.0622 19 0.0002 -0.0050 -0.0001 0.0000 -0.0014 0.0880 0.0091 0.0614 -0.1642 0.2152 20 -0.0002 -0.0020 0.0001 0.0000 -0.0006 0.0254 -0.0046 0.0404 -0.1103 -0.2114 21 0.0001 -0.0001 -0.0066 0.0012 -0.0001 0.0392 0.1150 -0.0653 0.0713 -0.0706 22 -0.0001 0.0000 0.0013 0.0066 0.0000 -0.0327 0.1224 0.0394 -0.0643 0.1112 23 0.0002 -0.0001 -0.0002 0.0000 -0.0068 -0.0562 -0.0168 -0.1017 -0.2163 -0.0834 24 -0.0001 0.0069 0.0000 0.0001 -0.0001 -0.0804 0.0114 -0.0562 0.2159 0.2077 25 0.0000 -0.0002 0.0000 0.0000 -0.0068 -0.0482 -0.0102 -0.1094 -0.1700 0.2140 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0046 -0.0023 0.0000 0.0001 -0.0026 0.0490 0.0484 0.0748 0.0132 -0.0430 2 -0.2705 -0.1994 -0.0261 -0.0212 0.0735 -0.4708 -0.4765 -0.6926 -0.0945 0.3986 3 0.0257 0.1370 0.1679 -0.2875 0.2487 -0.2044 -0.6617 0.1699 0.1564 -0.2902 4 0.2330 -0.3003 0.0854 -0.1203 -0.2129 0.5151 -0.0961 -0.2629 -0.2152 -0.2171 5 0.0034 0.0000 0.0027 0.0024 -0.0004 -0.0191 -0.0185 -0.0989 0.0235 0.0309 6 0.2273 0.0427 0.0820 0.0265 -0.0494 0.1934 0.1824 0.8936 -0.1823 -0.2939 7 0.2741 0.1664 -0.3534 -0.2567 0.0469 -0.0295 -0.4946 0.3219 -0.0682 -0.1295 8 -0.0493 0.3629 -0.1682 0.1520 0.1796 0.3537 -0.3007 -0.1613 -0.3704 -0.1288 9 -0.0046 -0.0005 0.0034 0.0010 0.0013 0.0188 0.0238 0.0732 0.0354 -0.0549 10 -0.2353 -0.0876 0.0934 -0.0675 0.0141 -0.1871 -0.2314 -0.6868 -0.2980 0.4796 11 -0.2113 0.0829 0.0119 0.3239 0.0398 0.0769 -0.4450 0.1272 0.2301 -0.3177 12 -0.2149 -0.1546 -0.5055 -0.0134 -0.0980 0.4611 -0.1644 -0.1787 -0.4842 -0.1069 13 -0.0058 0.0003 0.0013 -0.0060 -0.0017 0.0270 0.0868 0.0106 -0.0733 -0.0616 14 -0.0567 -0.0219 0.0111 0.0109 0.0251 -0.2548 -0.8100 -0.0917 0.6039 0.5530 15 0.2637 -0.1933 -0.1033 0.3241 -0.0790 -0.2685 -0.4314 -0.1634 0.1421 -0.2335 16 -0.0519 0.0563 0.0308 0.2036 0.3743 0.5798 0.0594 -0.1248 0.3558 0.0735 17 -0.0031 0.0031 0.0016 -0.0059 -0.0003 -0.0118 -0.0196 0.0658 -0.0402 0.1289 18 0.0919 0.0045 -0.0237 -0.0479 -0.0314 0.1159 0.2131 -0.5575 0.3239 -1.0904 19 -0.2150 -0.0008 0.0659 -0.4100 0.0885 -0.0233 -0.0060 0.1529 -0.4515 0.0365 20 -0.1733 0.3090 0.0958 0.0063 -0.3738 0.4705 0.0533 0.2021 0.2030 0.2645 21 -0.2448 -0.2956 0.2732 0.0925 -0.0615 0.2781 -0.5217 0.6519 -0.3034 -0.4382 22 0.2610 0.1558 0.3608 0.0368 0.0607 0.3749 -0.2870 -0.5999 -0.6767 0.1377 23 -0.1671 0.2415 0.0711 -0.0464 -0.3367 -0.4262 0.0212 -0.4574 -0.0113 -0.8651 24 0.0589 -0.0020 -0.0021 -0.1946 -0.3622 0.4518 -0.4597 -0.1503 0.6879 0.3526 25 -0.0888 -0.1317 0.0089 -0.2522 0.2963 0.4351 0.2056 -0.3065 0.6315 -0.4461 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0090 -0.0783 -0.0917 -0.0263 0.0547 2 0.0525 0.5763 0.6974 0.1886 -0.3854 3 0.3498 -0.0094 0.0887 -0.3809 0.7791 4 0.6761 -0.2522 0.2124 -0.5337 -0.5145 5 0.0583 -0.1048 0.0368 -0.0336 -0.0681 6 -0.4324 0.7904 -0.2937 0.2295 0.4834 7 -0.5597 -0.4176 0.0390 0.2641 -0.7479 8 0.4083 0.7021 0.4584 -0.1397 -0.4903 9 0.1095 0.0604 0.0051 -0.0596 0.0593 10 -0.8424 -0.4613 -0.0144 0.4236 -0.4257 11 0.1479 -1.0329 -0.1488 -0.2681 -0.0547 12 -0.1691 0.0440 -0.3347 -0.1976 0.8670 13 0.0298 -0.0683 0.0506 0.0823 -0.0115 14 -0.1997 0.5240 -0.3555 -0.5606 0.0946 15 0.1834 0.0200 0.4750 0.8768 0.4936 16 0.2271 0.0525 -0.6232 0.6345 -0.2091 17 0.0098 -0.0025 -0.0284 -0.0973 -0.0184 18 -0.0981 0.0100 0.2109 0.6693 0.1130 19 0.6259 -0.2630 -0.0627 0.9104 0.1109 20 -0.1423 -0.2169 0.8753 0.2325 0.3282 21 -0.4090 0.3756 0.0370 0.1703 -0.4358 22 -0.5114 -0.1647 -0.2111 0.0172 0.4271 23 -0.0451 0.2607 -0.5608 -0.0076 -0.2267 24 0.1666 0.2919 -0.5544 0.3073 -0.0831 25 -0.5562 0.0611 0.5378 -0.1834 0.1080 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222611280298622 931.2446 21475.02 89851.45 Delta V^Pauli Coulomb: -14.742715180427817 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859663985110056 -105.0268 -2421.98 -10133.55 Delta V^Pauli GGA-Exchange: 0.344898911897650 9.3852 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346864602048192 -9.4387 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618266424610205 424.9947 9800.61 41005.75 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618266424610205 424.9947 9800.61 41005.75 Electrostatic Interaction: -2.633549082632857 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984717341977348 353.3321 8148.03 34091.37 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A.g: -8.082364400200907 -219.9323 -5071.76 -21220.24 B.g: -0.876314997489282 -23.8457 -549.90 -2300.76 A.u: -0.788710923573478 -21.4619 -494.92 -2070.76 B.u: -8.183666017906805 -222.6889 -5135.33 -21486.21 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -17.931056339170475 -487.9289 -11251.91 -47077.98 Alternative Decomposition Orb.Int. Kinetic: -47.599177903189585 -1295.2395 -29868.94 -124971.62 Coulomb: 26.460298180221692 720.0213 16604.09 69471.50 XC: 3.207823383797376 87.2893 2012.94 8422.14 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -17.931056339170517 -487.9289 -11251.91 -47077.98 Residu (E=Steric+OrbInt+Res): 0.000008046437297 0.0002 0.01 0.02 Total Bonding Energy: -4.946330950755830 -134.5965 -3103.87 -12986.59 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632857 -71.6625 -1652.58 -6914.38 Kinetic Energy: -13.376566622890959 -363.9949 -8393.92 -35120.17 Coulomb (Steric+OrbInt) Energy: 11.717591046231171 318.8519 7352.90 30764.53 XC Energy: -0.653806291463222 -17.7910 -410.27 -1716.57 -------------------- ----------- ---------- ----------- Total Bonding Energy: -4.946330950755867 -134.5965 -3103.87 -12986.59 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0008349127 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333519973101225 -1315.2220 -30329.74 -126899.64 Exchange GGA: -6.411194889977201 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490813819888 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691205676898313 -1542.6462 -35574.27 -148842.74 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. ***** SPIN 1 ***** === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661461439E+00 2 -1.19423653183338E-03 1.02672082257557E+00 3 1.61252610407082E-03 -3.20130616061383E-02 1.03585855701835E+00 4 -8.76000614071210E-04 1.73910124955406E-02 -2.39025517966704E-02 1.00484417063361E+00 5 1.68762880334809E-03 -4.65016901148773E-02 8.24556335663883E-03 -6.67207746133091E-02 6 -4.65016901148773E-02 4.13197112643091E-01 -9.71408641003305E-02 3.65288073982769E-01 7 2.23299874550155E-03 -6.41305333247525E-02 3.00266507398320E-01 2.62116846916943E-02 8 6.69276295645925E-02 -3.68471696576464E-01 2.62116846916943E-02 -3.51069806308371E-01 9 1.68407086514213E-03 -4.64185364986800E-02 6.04618797310494E-02 2.89781180630350E-02 10 -4.64185364986801E-02 4.13286653297515E-01 -3.60122273768092E-01 -1.14966950603702E-01 11 5.48518305667621E-02 -2.74145093984126E-01 1.84049210692108E-01 2.85931241350633E-01 12 3.80208313080562E-02 -2.53551650957354E-01 2.85931241350634E-01 -1.33568504509996E-01 13 1.33674105545710E-03 -3.69128728620513E-02 -4.92895858389994E-02 2.90629656427825E-02 14 -3.69128728620513E-02 3.21765751961942E-01 2.94863080904911E-01 -1.73890523465020E-01 15 -4.93567138126677E-02 2.97107193879405E-01 1.93690560724824E-01 -2.17277497000241E-01 16 2.91004812377352E-02 -1.75144683672435E-01 -2.17277497000241E-01 -4.65967129699720E-02 17 9.07329466464230E-05 -2.83524304607541E-03 -4.34112771897326E-03 4.03417580606107E-04 18 -2.83524304607538E-03 5.35808371851628E-02 7.01411462295765E-02 -6.50260166797361E-03 19 -4.34719943688373E-03 7.03774531505087E-02 8.97194182795148E-02 -1.00177746493882E-02 20 4.05349956059493E-04 -6.57780833934425E-03 -1.00177746493883E-02 -1.74203970954871E-02 21 7.26166291979745E-03 -1.03224597709007E-01 -3.40401796642447E-02 -1.02659498296050E-01 22 7.33449639646654E-03 -1.04043822267540E-01 6.80877721249043E-02 8.51520962023405E-02 23 1.62645075501443E-03 -2.84598695087068E-02 -3.39529635039257E-02 -1.06100121903598E-02 24 6.80335818450991E-03 -9.45394277394332E-02 -6.01784801762694E-02 9.53305140933081E-02 25 3.58576990526348E-04 -7.33298248648470E-03 -9.22799724245582E-03 2.37224079679194E-03 column 5 6 7 8 row 5 1.00004324482973E+00 6 -1.39940063254840E-03 1.03043070842673E+00 7 1.83411407507723E-03 -3.51862546687043E-02 1.03737778079593E+00 8 1.12383675442601E-03 -2.15600582235395E-02 2.87030117219308E-02 1.00812165656640E+00 9 1.78568291242003E-03 -4.90155103573807E-02 6.46016697692982E-02 -2.85746609217282E-02 10 -4.90155103573806E-02 4.27195375409271E-01 -3.70433053781380E-01 1.03973756311129E-01 11 -5.92010595243264E-02 2.88974570015529E-01 -2.02687867395561E-01 2.80699546005721E-01 12 3.84594989999630E-02 -2.53068744766113E-01 2.80699546005723E-01 1.62556638877883E-01 13 8.76536622038646E-05 -2.76242534177541E-03 -1.99101995117036E-03 3.44741205113107E-03 14 -2.76242534177520E-03 5.41445041283501E-02 3.07258972137306E-02 -5.63268145063170E-02 15 -2.31194641155365E-03 4.00577931195566E-02 4.99883596593003E-03 -4.52297288940445E-02 16 3.50807536194324E-03 -5.80907815569808E-02 -4.52297288940457E-02 5.85600436748237E-02 17 2.16479884523472E-05 -7.24812995997811E-04 -9.24055931581371E-04 5.95638411896347E-04 18 -7.24812995998141E-04 1.77052247937041E-02 2.01692999725334E-02 -1.30692351044485E-02 19 -9.38667439965989E-04 2.07148962868797E-02 2.16545282576149E-02 -1.73054307810773E-02 20 5.96184487441821E-04 -1.30896256621551E-02 -1.73054307810780E-02 6.10506490262918E-03 21 7.24185733686057E-02 -4.85158218038457E-01 -3.87645998264129E-01 -2.44871247567855E-01 22 7.60026912092803E-03 -1.07071758472644E-01 7.21757818406126E-02 -8.52953401925706E-02 23 1.63615859704941E-03 -2.86098959904427E-02 -3.49591254041485E-02 7.42529001943498E-03 24 4.86899204118707E-04 -1.01152764173302E-02 -6.86177132047065E-04 7.98641978772601E-03 25 8.57512927597425E-05 -1.94667004741716E-03 -2.05939160243927E-03 1.39171964076000E-03 column 9 10 11 12 row 9 1.00004431898837E+00 10 -1.43249070384899E-03 1.03101663291482E+00 11 -5.03356342417083E-05 9.60677196479699E-04 9.90356205744750E-01 12 2.20143891869310E-03 -4.20154071860166E-02 -1.49915654293907E-03 1.05588783561313E+00 13 9.84460249219950E-05 -3.08265100468687E-03 4.49249403133607E-03 3.71913436125666E-05 14 -3.08265100468673E-03 5.87860065097618E-02 -7.02966298695559E-02 -2.09946752881140E-03 15 -4.69688387177963E-03 7.62877889892699E-02 -9.15458995399722E-02 -1.67879865746956E-03 16 1.88273854035988E-04 -4.50946113486649E-03 -1.67879865747107E-03 2.24220315535992E-02 17 3.60547003373778E-06 -1.32635738478558E-04 1.48504819737780E-04 3.72719804789221E-05 18 -1.32635738478281E-04 4.16191623799486E-03 -4.15254682687564E-03 -1.15561795315991E-03 19 -1.98171934696540E-04 5.84951499647653E-03 -6.06093768303494E-03 -1.72094376022603E-03 20 -7.06855081118466E-06 1.23662326154253E-04 -1.72094376022593E-03 9.84037401909153E-04 21 7.64981247941419E-03 -1.07588155730136E-01 -1.11543525807601E-01 1.35917791425621E-02 22 7.22553592613409E-02 -4.84617314608295E-01 8.68422715364573E-03 -4.57979942472401E-01 23 1.49124689486963E-04 -3.39889203039213E-03 -2.40421254080702E-04 1.49621728849188E-03 24 2.46092109778868E-03 -4.08744762702435E-02 4.49934204476134E-02 -2.06467538375368E-02 25 3.20624555939092E-05 -7.74494859819039E-04 8.12118406089012E-04 3.41106038661746E-05 column 13 14 15 16 row 13 1.00000001058036E+00 14 -4.57902830248644E-07 1.00001920390280E+00 15 -6.20720542965142E-07 2.56028386218712E-05 1.00003335204073E+00 16 3.51709455871652E-07 -1.45069476699122E-05 -2.05415951767664E-05 1.00000873802177E+00 17 1.90658563512200E-03 -5.12916736518393E-02 7.33503655399355E-02 3.08330645771356E-02 18 -5.12916736518395E-02 3.88095886888077E-01 -3.62348130463597E-01 -1.52315931683800E-01 19 -7.33504763197250E-02 3.62353005505196E-01 -2.48227451925408E-01 -2.00494306914194E-01 20 -3.08330232300555E-02 1.52314112139497E-01 -2.00494306914194E-01 1.44455204534782E-01 21 1.81041588147911E-03 -3.14042565515690E-02 -6.74803840874285E-03 3.84004763998194E-02 22 2.18412883586207E-03 -3.68788081600503E-02 -4.24122416220631E-02 -1.70611662525451E-02 23 7.46817926465685E-03 -1.01605153563192E-01 8.10602672422662E-02 9.06758760292306E-02 24 7.18429961648437E-02 -4.80364998803874E-01 -4.84447338686793E-02 -4.59310006363269E-01 25 7.71137733009938E-03 -1.04214079443792E-01 1.24366660287111E-01 -7.01856196767905E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06882619022131E-09 1.00000009588749E+00 19 -3.17855355057295E-09 1.46426187369597E-07 1.00000022276310E+00 20 7.73092709424258E-10 -3.56139980284276E-08 -5.68188206311049E-08 1.00000000297330E+00 21 1.79700202560802E-03 -3.09801270375308E-02 -2.33474568635037E-02 3.13268051598048E-02 22 1.16813956087987E-04 -2.63040540744600E-03 -3.16542999293281E-03 -1.02969546050112E-03 23 7.26000848112009E-02 -4.83072732241894E-01 7.90015523960593E-02 4.56798548745467E-01 24 8.06623236081515E-03 -1.07985330024162E-01 -8.29368791003788E-02 -9.85155687006600E-02 25 7.25788053945758E-02 -4.82996138010261E-01 3.74805437431783E-01 -2.72732213756288E-01 column 21 22 23 24 row 21 1.00043512303022E+00 22 5.41025797265357E-02 1.00044122035321E+00 23 8.54842150307182E-02 1.60122282852994E-03 1.00000092715777E+00 24 4.84742421718259E-03 6.18508422070730E-02 1.72714756631109E-02 1.00000668247178E+00 25 4.22905673789074E-03 8.09892163463722E-04 1.47422585864742E-01 5.57643681996940E-02 column 25 row 25 1.00000001559387E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 32.64 0.07 11.70 4.66 4.65 1.77 0.55 0.92 0.11 0.19 12.63 2.88 10.00 13.68 3: 1.09 5.15 0.75 7.66 8.07 4.43 0.00 0.00 19.92 0.00 5.34 3.37 2.42 3.64 4: 0.33 1.02 9.18 12.26 0.59 2.94 0.09 2.25 0.52 19.86 3.19 0.72 7.39 0.01 6: 24.09 3.77 14.04 7.60 6.28 0.17 0.92 0.11 -0.01 -0.01 1.70 0.52 27.23 0.48 7: 1.50 1.35 0.06 8.62 3.30 8.87 5.29 5.00 15.67 0.04 1.34 7.49 0.03 1.33 8: 1.15 0.06 2.37 7.68 13.59 0.97 0.00 3.23 0.13 18.87 2.94 0.05 2.06 8.45 10: 23.80 4.72 0.04 25.84 0.63 0.76 1.00 0.25 0.00 -0.02 0.21 13.81 3.99 15.19 11: 0.05 0.45 12.62 0.25 8.39 1.95 1.20 3.24 19.95 0.11 0.98 2.19 5.42 2.71 12: 2.61 0.56 0.31 2.60 8.58 11.38 0.27 9.40 0.56 13.20 6.62 0.00 1.00 0.00 14: 6.56 32.73 5.84 0.03 7.45 3.62 0.35 1.40 0.48 0.01 6.81 3.47 1.38 8.31 15: 0.43 2.86 11.53 1.21 0.31 6.63 5.78 7.80 9.08 0.67 7.39 0.17 5.51 0.03 16: 0.40 0.50 0.35 2.32 1.48 9.95 16.77 5.79 4.73 8.07 11.82 6.54 0.49 1.52 18: 1.58 33.48 15.44 2.79 6.43 1.30 0.19 0.01 0.00 0.03 1.93 0.17 7.44 8.02 19: 0.41 2.91 0.80 0.58 4.23 2.18 33.04 0.72 5.62 0.02 0.16 0.58 0.20 0.30 20: 0.01 0.46 0.13 0.42 1.07 15.81 4.50 24.72 0.90 4.92 2.85 7.82 1.33 3.07 21: 1.41 0.12 4.42 3.17 9.54 3.36 3.23 0.01 13.99 5.04 11.53 7.58 7.62 0.09 22: 1.34 0.28 0.05 10.22 4.05 5.85 0.01 7.27 0.35 14.63 10.56 10.49 0.39 7.29 23: 0.14 3.24 4.28 0.15 3.49 10.94 0.08 15.95 1.22 3.67 1.31 8.63 8.95 14.01 24: 0.47 3.23 2.30 0.50 4.60 7.11 7.32 8.17 1.61 8.47 0.98 19.61 4.21 11.41 25: 0.07 3.09 3.80 1.44 3.26 0.00 19.42 3.74 5.16 2.24 9.81 4.00 3.11 0.62 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.00 0.57 0.47 0.49 1.00 0.57 0.50 0.48 1.00 0.57 0.48 0.49 1.00 0.58 0.46 0.50 1.00 0.61 0.50 0.53 0.44 0.44 0.43 0.44 0.42 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859171507764E-01 2 1.76931235214724E-01 9.90534146621326E-01 3 -1.76117161239741E-01 1.83876091204777E-01 9.90321927711970E-01 4 -1.74734073229484E-01 -1.65243133383928E-02 1.85458694181987E-02 9.99997098849623E-01 5 -1.83398371827721E-02 -4.97736344374567E-03 6.82079907836368E-04 2.28732411844521E-01 column 5 row 5 9.99999989153737E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 1.00 1.00 1.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 38.12 0.02 29.30 0.00 32.55 2: 5.36 49.44 9.46 8.50 27.25 3: 4.76 50.52 8.17 9.43 27.13 4: 34.22 0.01 11.37 44.11 10.29 5: 17.54 0.02 41.70 37.96 2.78 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.67 0.64 0.63 0.46 0.59 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814082849224E+00 2 2.20393124642552E-01 1.00946585337867E+00 3 2.20191815993939E-01 2.30309456605820E-01 1.00967807228803E+00 4 1.75086810880847E-01 1.80467449749413E-02 1.99641368016975E-02 1.00000290115038E+00 5 1.83671499188497E-02 5.04171090211265E-03 9.47228697382650E-04 2.28732849401176E-01 column 5 row 5 1.00000001084626E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 1.00 1.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 37.92 0.12 31.04 0.14 30.78 2: 25.06 7.82 14.54 46.97 5.60 3: 24.78 8.02 10.58 52.87 3.76 4: 9.56 38.34 11.16 0.01 40.93 5: 2.68 45.70 32.67 0.01 18.93 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.38 0.33 0.33 0.48 0.48 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963385385608E-01 2 1.19423653183361E-03 9.73279177424424E-01 3 -1.61252610407071E-03 3.20130616061378E-02 9.64141442981650E-01 4 8.76000614071517E-04 -1.73910124955412E-02 2.39025517966708E-02 9.95155829366394E-01 5 1.46794015576179E-03 -3.96998202833419E-02 -2.23299874550188E-03 -6.69276295645925E-02 6 -3.96998202833418E-02 2.89875600132457E-01 6.41305333247533E-02 3.68471696576464E-01 7 -8.24556335663900E-03 9.71408641003307E-02 9.49203992965235E-02 2.13000216499270E-02 8 6.67207746133093E-02 -3.65288073982771E-01 2.13000216499267E-02 -3.07704876922323E-01 9 -1.46085183620474E-03 3.95125390835169E-02 -5.48518305667620E-02 -3.80208313080563E-02 10 3.95125390835171E-02 -2.88510252924568E-01 2.74145093984127E-01 2.53551650957355E-01 11 -6.04618797310493E-02 3.60122273768092E-01 -2.09899850334530E-01 -1.73220217385370E-01 12 -2.89781180630359E-02 1.14966950603704E-01 -1.73220217385371E-01 -4.03322884283394E-03 13 -1.33545083640661E-03 3.68629443032832E-02 4.93567138126678E-02 -2.91004812377353E-02 14 3.68629443032833E-02 -3.20025524884859E-01 -2.97107193879405E-01 1.75144683672435E-01 15 4.92895858389995E-02 -2.94863080904911E-01 -1.96485840194498E-01 2.19036819213668E-01 16 -2.90629656427825E-02 1.73890523465020E-01 2.19036819213668E-01 4.59662238688586E-02 17 -9.06346680136715E-05 2.83113471749382E-03 4.34719943688374E-03 -4.05349956059587E-04 18 2.83113471749385E-03 -5.34172185543558E-02 -7.03774531505083E-02 6.57780833934444E-03 19 4.34112771897327E-03 -7.01411462295771E-02 -9.00571848254823E-02 1.01339642111693E-02 20 -4.03417580605840E-04 6.50260166797368E-03 1.01339642111696E-02 1.74107315232056E-02 21 6.41999011511064E-03 -8.62588213376915E-02 -5.57481617694546E-02 -1.06710356958043E-01 22 -6.48901126231886E-03 8.70079700021465E-02 -5.96114097782592E-02 -1.05640144609677E-01 23 -1.61266311168147E-03 2.81106177280933E-02 3.44235294798914E-02 1.05620887400241E-02 24 -6.77174165620969E-03 9.37628926040897E-02 6.09676689148876E-02 -9.60178598134765E-02 25 -3.57425149657868E-04 7.30176399009841E-03 9.26792620688406E-03 -2.38737771948234E-03 column 5 6 7 8 row 5 9.99956755170266E-01 6 1.39940063254864E-03 9.69569291573267E-01 7 -1.83411407507737E-03 3.51862546687054E-02 9.62622219204066E-01 8 -1.12383675442619E-03 2.15600582235401E-02 -2.87030117219314E-02 9.91878343433599E-01 9 1.54879372005001E-03 -4.17070098969645E-02 5.92010595243257E-02 -3.84594989999631E-02 10 -4.17070098969645E-02 2.96856022274732E-01 -2.88974570015529E-01 2.53068744766113E-01 11 -6.46016697692981E-02 3.70433053781379E-01 -2.16454760849541E-01 1.70513884745727E-01 12 2.85746609217288E-02 -1.03973756311130E-01 1.70513884745724E-01 7.31512483130452E-03 13 -8.18342087483193E-05 2.54979228185397E-03 2.31194641155383E-03 -3.50807536194303E-03 14 2.54979228185388E-03 -4.75744302451766E-02 -4.00577931195562E-02 5.80907815569803E-02 15 1.99101995117023E-03 -3.07258972137301E-02 -1.81026350536221E-02 4.79944606627364E-02 16 -3.44741205113102E-03 5.63268145063172E-02 4.79944606627367E-02 -5.75602170687119E-02 17 -2.14166818838288E-05 7.15361933921216E-04 9.38667439965871E-04 -5.96184487441822E-04 18 7.15361933920798E-04 -1.73423467425207E-02 -2.07148962868799E-02 1.30896256621550E-02 19 9.24055931581310E-04 -2.01692999725336E-02 -2.24718930302160E-02 1.73383829907123E-02 20 -5.95638411896435E-04 1.30692351044489E-02 1.73383829907126E-02 -6.04194896638680E-03 21 7.21185292542217E-02 -4.78609554196142E-01 -3.95003864606164E-01 -2.49418203401275E-01 22 6.72522234131250E-03 -8.94937303615528E-02 6.45265229727877E-02 -1.06842644682292E-01 23 -1.62187748384494E-03 2.82485798399488E-02 3.54413223145000E-02 -7.34253043921346E-03 24 -2.70914033456819E-04 5.29968351542836E-03 6.40830927807017E-03 -1.08183673029417E-02 25 -8.27356435555676E-05 1.86676655777578E-03 2.16727128941814E-03 -1.40693802530186E-03 column 9 10 11 12 row 9 9.99955681011627E-01 10 1.43249070384972E-03 9.68983367085182E-01 11 5.03356342419707E-05 -9.60677196480591E-04 1.00964379425525E+00 12 -2.20143891869337E-03 4.20154071860163E-02 1.49915654294055E-03 9.44112164386873E-01 13 9.30406038397499E-05 -2.88454866609450E-03 4.69688387177949E-03 -1.88273854035758E-04 14 -2.88454866609441E-03 5.26225690530660E-02 -7.62877889892695E-02 4.50946113486594E-03 15 -4.49249403133623E-03 7.02966298695560E-02 -9.65487327345808E-02 5.40440424451356E-03 16 -3.71913436126208E-05 2.09946752881168E-03 5.40440424451392E-03 1.60267220057941E-02 17 2.64055505026984E-06 -9.49196239152855E-05 1.98171934696486E-04 7.06855081104136E-06 18 -9.49196239156179E-05 2.82217352936443E-03 -5.84951499647611E-03 -1.23662326154749E-04 19 -1.48504819737583E-04 4.15254682687577E-03 -8.12861111562363E-03 -3.02314311506234E-04 20 -3.72719804787848E-05 1.15561795315957E-03 -3.02314311506111E-04 3.86493143661781E-04 21 6.78137659696996E-03 -9.01311906815024E-02 -1.25384694375265E-01 -4.41306445614166E-03 22 7.19498556534599E-02 -4.77957621246163E-01 8.87569618304962E-03 -4.66772033594132E-01 23 -6.94073106946938E-06 1.49181781256642E-04 4.26584452008276E-03 9.14521615980889E-05 24 2.40401703311228E-03 -3.95118082859809E-02 4.59642491536411E-02 -2.21966954908756E-02 25 2.50288439363651E-05 -5.92450638925903E-04 1.02135705494230E-03 -9.78215137358584E-05 column 13 14 15 16 row 13 9.99999989419648E-01 14 4.57902831322438E-07 9.99980796097197E-01 15 6.20720542434099E-07 -2.56028386217333E-05 9.99966647959265E-01 16 -3.51709455487410E-07 1.45069476702245E-05 2.05415951765206E-05 9.99991261978227E-01 17 1.90658396749263E-03 -5.12915983109951E-02 7.33504763197251E-02 3.08330232300560E-02 18 -5.12915983109953E-02 3.88092537571481E-01 -3.62353005505196E-01 -1.52314112139498E-01 19 -7.33503655399352E-02 3.62348130463597E-01 -2.48234483391440E-01 -2.00491519201023E-01 20 -3.08330645771356E-02 1.52315931683800E-01 -2.00491519201023E-01 1.44454601614652E-01 21 -1.75721321806854E-03 3.01263155788332E-02 5.03260871709822E-03 -3.83546197338823E-02 22 2.13633432514052E-03 -3.57252581144018E-02 -4.15581860733409E-02 -1.83549252442428E-02 23 7.46760578953914E-03 -1.01589387954986E-01 8.10814623741317E-02 9.06716825425301E-02 24 7.18419115359296E-02 -4.80335563931840E-01 -4.84132647442822E-02 -4.59335132190513E-01 25 7.71133935762001E-03 -1.04212990124306E-01 1.24368045531761E-01 -7.01913897419170E-03 column 17 18 19 20 row 17 9.99999999955720E-01 18 2.06882633420336E-09 9.99999904112508E-01 19 3.17855365812580E-09 -1.46426187348780E-07 9.99999777236905E-01 20 -7.73092354402257E-10 3.56139979421251E-08 5.68188207083001E-08 9.99999997026704E-01 21 -1.79396646969184E-03 3.08997096448903E-02 2.32380573557806E-02 -3.13341509870331E-02 22 9.85154194943346E-05 -2.17147526978119E-03 -2.70174039094947E-03 -1.44213227241812E-03 23 7.26000452390981E-02 -4.83071597632123E-01 7.90031077060646E-02 4.56798394778657E-01 24 8.06603800829500E-03 -1.07979883941790E-01 -8.29303379219638E-02 -9.85192005051984E-02 25 7.25788016809647E-02 -4.82996028735995E-01 3.74805582237945E-01 -2.72732256288902E-01 column 21 22 23 24 row 21 9.99564876969782E-01 22 5.08723711835451E-02 9.99558779646794E-01 23 -8.54200560222768E-02 -1.16501975660658E-04 9.99999072842228E-01 24 -3.31037168626718E-03 6.15984424526539E-02 1.72516155492404E-02 9.99993317528219E-01 25 -4.20762543525807E-03 7.39387645093973E-04 1.47422255128435E-01 5.57632677931051E-02 column 25 row 25 9.99999984406129E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 29.78 0.61 20.19 0.11 0.77 5.25 2.83 0.02 0.05 0.38 5.87 5.02 9.35 0.42 3: 0.59 2.53 1.29 6.28 11.73 0.02 2.79 4.39 10.86 7.66 2.39 18.21 1.07 1.48 4: 0.09 7.48 0.88 4.59 3.53 8.98 12.38 1.07 1.76 5.47 11.50 0.64 2.97 1.65 6: 5.04 32.42 12.16 1.88 2.75 4.50 0.47 0.21 0.04 0.12 0.90 0.85 15.76 0.30 7: 0.61 1.40 0.26 1.39 2.29 11.13 4.87 16.95 10.87 0.26 0.11 9.91 4.17 0.05 8: 2.36 1.57 2.19 1.56 6.52 0.60 19.53 4.86 2.70 4.01 5.17 4.51 1.32 5.24 10: 3.81 41.23 2.57 4.87 0.76 5.10 0.89 0.25 0.24 0.01 1.10 1.04 8.73 2.42 11: 2.96 1.27 4.92 0.01 12.64 6.57 1.02 0.00 14.49 0.22 0.22 8.61 0.63 2.92 12: 0.03 0.13 0.03 0.03 1.17 7.09 4.32 37.30 0.21 1.28 8.94 1.51 1.18 8.58 14: 30.17 0.00 7.09 20.16 0.08 0.22 0.07 0.00 0.06 0.11 2.40 14.53 0.07 5.87 15: 0.00 0.53 9.45 3.66 0.30 11.14 5.13 1.94 12.95 0.77 3.93 7.77 1.17 1.18 16: 1.02 0.18 0.00 3.13 20.65 0.52 0.50 0.04 5.71 18.65 15.18 0.10 0.71 4.24 18: 14.96 0.70 28.55 15.79 0.42 0.83 0.00 0.05 -0.01 0.04 0.33 0.97 7.23 3.66 19: 2.34 0.03 0.65 6.42 8.34 7.29 0.02 1.13 23.21 1.06 0.02 0.00 1.00 7.92 20: 0.17 0.01 0.42 2.80 8.47 5.79 15.24 1.27 0.06 18.62 9.61 0.03 1.55 1.20 21: 0.64 4.37 1.34 1.02 0.74 8.22 14.25 10.71 1.68 0.44 3.00 11.13 15.33 1.95 22: 0.44 5.30 0.32 0.77 1.86 10.36 4.36 19.00 0.37 0.46 5.29 4.06 13.09 17.95 23: 1.39 0.16 3.05 9.58 1.22 4.80 8.59 0.70 0.27 13.41 7.62 0.13 9.24 0.26 24: 2.61 0.05 0.86 9.96 7.65 0.51 0.00 0.03 5.30 16.73 7.78 9.45 0.85 15.04 25: 1.03 0.07 3.79 5.98 8.11 1.07 2.75 0.08 9.15 10.29 8.66 1.58 4.71 17.73 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.00 0.60 0.48 0.46 1.00 0.60 0.50 0.46 1.00 0.60 0.44 0.52 1.00 0.58 0.46 0.50 1.00 0.61 0.50 0.53 0.43 0.43 0.43 0.44 0.42 ***** SPIN 2 ***** === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661461439E+00 2 -1.19423653183338E-03 1.02672082257557E+00 3 1.61252610407082E-03 -3.20130616061383E-02 1.03585855701835E+00 4 -8.76000614071210E-04 1.73910124955406E-02 -2.39025517966704E-02 1.00484417063361E+00 5 1.68762880334809E-03 -4.65016901148773E-02 8.24556335663883E-03 -6.67207746133091E-02 6 -4.65016901148773E-02 4.13197112643091E-01 -9.71408641003305E-02 3.65288073982769E-01 7 2.23299874550155E-03 -6.41305333247525E-02 3.00266507398320E-01 2.62116846916943E-02 8 6.69276295645925E-02 -3.68471696576464E-01 2.62116846916943E-02 -3.51069806308371E-01 9 1.68407086514213E-03 -4.64185364986800E-02 6.04618797310494E-02 2.89781180630350E-02 10 -4.64185364986801E-02 4.13286653297515E-01 -3.60122273768092E-01 -1.14966950603702E-01 11 5.48518305667621E-02 -2.74145093984126E-01 1.84049210692108E-01 2.85931241350633E-01 12 3.80208313080562E-02 -2.53551650957354E-01 2.85931241350634E-01 -1.33568504509996E-01 13 1.33674105545710E-03 -3.69128728620513E-02 -4.92895858389994E-02 2.90629656427825E-02 14 -3.69128728620513E-02 3.21765751961942E-01 2.94863080904911E-01 -1.73890523465020E-01 15 -4.93567138126677E-02 2.97107193879405E-01 1.93690560724824E-01 -2.17277497000241E-01 16 2.91004812377352E-02 -1.75144683672435E-01 -2.17277497000241E-01 -4.65967129699720E-02 17 9.07329466464230E-05 -2.83524304607541E-03 -4.34112771897326E-03 4.03417580606107E-04 18 -2.83524304607538E-03 5.35808371851628E-02 7.01411462295765E-02 -6.50260166797361E-03 19 -4.34719943688373E-03 7.03774531505087E-02 8.97194182795148E-02 -1.00177746493882E-02 20 4.05349956059493E-04 -6.57780833934425E-03 -1.00177746493883E-02 -1.74203970954871E-02 21 7.26166291979745E-03 -1.03224597709007E-01 -3.40401796642447E-02 -1.02659498296050E-01 22 7.33449639646654E-03 -1.04043822267540E-01 6.80877721249043E-02 8.51520962023405E-02 23 1.62645075501443E-03 -2.84598695087068E-02 -3.39529635039257E-02 -1.06100121903598E-02 24 6.80335818450991E-03 -9.45394277394332E-02 -6.01784801762694E-02 9.53305140933081E-02 25 3.58576990526348E-04 -7.33298248648470E-03 -9.22799724245582E-03 2.37224079679194E-03 column 5 6 7 8 row 5 1.00004324482973E+00 6 -1.39940063254840E-03 1.03043070842673E+00 7 1.83411407507723E-03 -3.51862546687043E-02 1.03737778079593E+00 8 1.12383675442601E-03 -2.15600582235395E-02 2.87030117219308E-02 1.00812165656640E+00 9 1.78568291242003E-03 -4.90155103573807E-02 6.46016697692982E-02 -2.85746609217282E-02 10 -4.90155103573806E-02 4.27195375409271E-01 -3.70433053781380E-01 1.03973756311129E-01 11 -5.92010595243264E-02 2.88974570015529E-01 -2.02687867395561E-01 2.80699546005721E-01 12 3.84594989999630E-02 -2.53068744766113E-01 2.80699546005723E-01 1.62556638877883E-01 13 8.76536622038646E-05 -2.76242534177541E-03 -1.99101995117036E-03 3.44741205113107E-03 14 -2.76242534177520E-03 5.41445041283501E-02 3.07258972137306E-02 -5.63268145063170E-02 15 -2.31194641155365E-03 4.00577931195566E-02 4.99883596593003E-03 -4.52297288940445E-02 16 3.50807536194324E-03 -5.80907815569808E-02 -4.52297288940457E-02 5.85600436748237E-02 17 2.16479884523472E-05 -7.24812995997811E-04 -9.24055931581371E-04 5.95638411896347E-04 18 -7.24812995998141E-04 1.77052247937041E-02 2.01692999725334E-02 -1.30692351044485E-02 19 -9.38667439965989E-04 2.07148962868797E-02 2.16545282576149E-02 -1.73054307810773E-02 20 5.96184487441821E-04 -1.30896256621551E-02 -1.73054307810780E-02 6.10506490262918E-03 21 7.24185733686057E-02 -4.85158218038457E-01 -3.87645998264129E-01 -2.44871247567855E-01 22 7.60026912092803E-03 -1.07071758472644E-01 7.21757818406126E-02 -8.52953401925706E-02 23 1.63615859704941E-03 -2.86098959904427E-02 -3.49591254041485E-02 7.42529001943498E-03 24 4.86899204118707E-04 -1.01152764173302E-02 -6.86177132047065E-04 7.98641978772601E-03 25 8.57512927597425E-05 -1.94667004741716E-03 -2.05939160243927E-03 1.39171964076000E-03 column 9 10 11 12 row 9 1.00004431898837E+00 10 -1.43249070384899E-03 1.03101663291482E+00 11 -5.03356342417083E-05 9.60677196479699E-04 9.90356205744750E-01 12 2.20143891869310E-03 -4.20154071860166E-02 -1.49915654293907E-03 1.05588783561313E+00 13 9.84460249219950E-05 -3.08265100468687E-03 4.49249403133607E-03 3.71913436125666E-05 14 -3.08265100468673E-03 5.87860065097618E-02 -7.02966298695559E-02 -2.09946752881140E-03 15 -4.69688387177963E-03 7.62877889892699E-02 -9.15458995399722E-02 -1.67879865746956E-03 16 1.88273854035988E-04 -4.50946113486649E-03 -1.67879865747107E-03 2.24220315535992E-02 17 3.60547003373778E-06 -1.32635738478558E-04 1.48504819737780E-04 3.72719804789221E-05 18 -1.32635738478281E-04 4.16191623799486E-03 -4.15254682687564E-03 -1.15561795315991E-03 19 -1.98171934696540E-04 5.84951499647653E-03 -6.06093768303494E-03 -1.72094376022603E-03 20 -7.06855081118466E-06 1.23662326154253E-04 -1.72094376022593E-03 9.84037401909153E-04 21 7.64981247941419E-03 -1.07588155730136E-01 -1.11543525807601E-01 1.35917791425621E-02 22 7.22553592613409E-02 -4.84617314608295E-01 8.68422715364573E-03 -4.57979942472401E-01 23 1.49124689486963E-04 -3.39889203039213E-03 -2.40421254080702E-04 1.49621728849188E-03 24 2.46092109778868E-03 -4.08744762702435E-02 4.49934204476134E-02 -2.06467538375368E-02 25 3.20624555939092E-05 -7.74494859819039E-04 8.12118406089012E-04 3.41106038661746E-05 column 13 14 15 16 row 13 1.00000001058036E+00 14 -4.57902830248644E-07 1.00001920390280E+00 15 -6.20720542965142E-07 2.56028386218712E-05 1.00003335204073E+00 16 3.51709455871652E-07 -1.45069476699122E-05 -2.05415951767664E-05 1.00000873802177E+00 17 1.90658563512200E-03 -5.12916736518393E-02 7.33503655399355E-02 3.08330645771356E-02 18 -5.12916736518395E-02 3.88095886888077E-01 -3.62348130463597E-01 -1.52315931683800E-01 19 -7.33504763197250E-02 3.62353005505196E-01 -2.48227451925408E-01 -2.00494306914194E-01 20 -3.08330232300555E-02 1.52314112139497E-01 -2.00494306914194E-01 1.44455204534782E-01 21 1.81041588147911E-03 -3.14042565515690E-02 -6.74803840874285E-03 3.84004763998194E-02 22 2.18412883586207E-03 -3.68788081600503E-02 -4.24122416220631E-02 -1.70611662525451E-02 23 7.46817926465685E-03 -1.01605153563192E-01 8.10602672422662E-02 9.06758760292306E-02 24 7.18429961648437E-02 -4.80364998803874E-01 -4.84447338686793E-02 -4.59310006363269E-01 25 7.71137733009938E-03 -1.04214079443792E-01 1.24366660287111E-01 -7.01856196767905E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06882619022131E-09 1.00000009588749E+00 19 -3.17855355057295E-09 1.46426187369597E-07 1.00000022276310E+00 20 7.73092709424258E-10 -3.56139980284276E-08 -5.68188206311049E-08 1.00000000297330E+00 21 1.79700202560802E-03 -3.09801270375308E-02 -2.33474568635037E-02 3.13268051598048E-02 22 1.16813956087987E-04 -2.63040540744600E-03 -3.16542999293281E-03 -1.02969546050112E-03 23 7.26000848112009E-02 -4.83072732241894E-01 7.90015523960593E-02 4.56798548745467E-01 24 8.06623236081515E-03 -1.07985330024162E-01 -8.29368791003788E-02 -9.85155687006600E-02 25 7.25788053945758E-02 -4.82996138010261E-01 3.74805437431783E-01 -2.72732213756288E-01 column 21 22 23 24 row 21 1.00043512303022E+00 22 5.41025797265357E-02 1.00044122035321E+00 23 8.54842150307182E-02 1.60122282852994E-03 1.00000092715777E+00 24 4.84742421718259E-03 6.18508422070730E-02 1.72714756631109E-02 1.00000668247178E+00 25 4.22905673789074E-03 8.09892163463722E-04 1.47422585864742E-01 5.57643681996940E-02 column 25 row 25 1.00000001559387E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 31.56 0.17 11.00 5.41 4.42 1.88 0.58 0.92 0.12 0.17 11.87 1.72 11.24 15.05 3: 1.10 5.44 0.42 7.46 8.26 4.13 0.00 0.00 19.77 0.06 5.62 3.44 2.20 3.47 4: 0.33 1.12 9.77 11.24 0.62 2.83 0.09 2.36 0.25 20.11 3.25 1.27 6.72 0.07 6: 24.60 3.83 14.36 6.87 6.08 0.21 0.90 0.09 -0.01 0.00 1.98 0.03 28.19 0.27 7: 1.57 1.44 0.00 8.54 3.68 8.71 5.47 4.92 15.16 0.16 1.54 7.20 0.01 1.58 8: 1.09 0.09 2.13 8.19 13.64 0.80 0.01 3.41 0.02 19.05 2.66 0.20 1.72 8.64 10: 24.40 4.76 0.01 25.36 0.53 0.77 0.98 0.24 0.00 -0.02 0.37 13.98 2.86 16.79 11: 0.03 0.55 12.86 0.10 8.15 2.18 1.37 3.25 19.75 0.34 0.77 1.40 6.12 2.58 12: 2.64 0.57 0.33 2.72 9.01 11.17 0.25 9.23 0.35 13.27 6.72 0.01 1.07 0.00 14: 6.52 34.74 4.88 0.04 6.85 3.76 0.43 1.27 0.46 0.00 6.25 4.08 1.14 8.56 15: 0.45 2.49 11.85 1.65 0.46 6.35 5.83 7.99 9.61 0.43 7.37 0.38 5.05 0.00 16: 0.39 0.49 0.45 2.31 1.44 10.50 16.91 5.54 5.21 7.44 11.59 7.48 0.15 1.30 18: 1.41 30.77 15.56 3.44 6.66 1.40 0.19 0.02 0.00 0.03 1.79 0.03 7.20 7.90 19: 0.40 3.02 0.62 0.58 3.88 2.11 32.60 0.72 5.87 0.00 0.18 0.71 0.11 0.30 20: 0.01 0.47 0.12 0.42 0.92 15.40 4.11 24.69 1.14 4.76 2.86 7.63 2.29 2.54 21: 1.47 0.13 4.84 2.87 9.85 3.15 3.34 0.01 12.93 5.87 12.19 5.90 9.43 0.04 22: 1.40 0.28 0.15 10.33 4.12 5.85 0.01 7.23 0.16 14.65 11.37 9.93 0.10 7.73 23: 0.14 3.14 4.54 0.25 3.56 11.22 0.05 16.43 1.47 3.59 1.40 7.25 10.11 11.89 24: 0.47 3.54 2.19 0.48 4.40 7.58 7.30 7.80 1.93 8.06 1.10 22.61 2.60 10.77 25: 0.07 2.99 3.92 1.74 3.46 0.00 19.59 3.89 5.82 2.02 9.17 4.81 1.84 0.69 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.00 0.56 0.47 0.49 1.00 0.57 0.50 0.48 1.00 0.57 0.49 0.50 1.00 0.59 0.47 0.51 1.00 0.59 0.50 0.52 0.44 0.44 0.44 0.44 0.43 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859171507764E-01 2 1.76931235214724E-01 9.90534146621326E-01 3 -1.76117161239741E-01 1.83876091204777E-01 9.90321927711970E-01 4 -1.74734073229484E-01 -1.65243133383928E-02 1.85458694181987E-02 9.99997098849623E-01 5 -1.83398371827721E-02 -4.97736344374567E-03 6.82079907836368E-04 2.28732411844521E-01 column 5 row 5 9.99999989153737E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 1.00 1.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 37.33 0.01 27.97 0.12 34.56 2: 5.55 49.52 10.60 8.41 25.92 3: 5.08 50.45 9.62 9.22 25.63 4: 37.13 0.00 14.87 37.56 10.44 5: 14.92 0.01 36.94 44.69 3.44 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.37 0.55 0.56 0.37 0.15 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814082849224E+00 2 2.20393124642552E-01 1.00946585337867E+00 3 2.20191815993939E-01 2.30309456605820E-01 1.00967807228803E+00 4 1.75086810880847E-01 1.80467449749413E-02 1.99641368016975E-02 1.00000290115038E+00 5 1.83671499188497E-02 5.04171090211265E-03 9.47228697382650E-04 2.28732849401176E-01 column 5 row 5 1.00000001084626E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 1.00 1.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 35.58 0.00 32.77 0.19 31.45 2: 26.43 8.29 13.28 46.78 5.22 3: 26.31 8.51 8.68 52.99 3.51 4: 9.53 44.82 7.87 0.00 37.77 5: 2.15 38.38 37.40 0.03 22.05 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.36 0.35 0.35 0.54 0.41 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963385385608E-01 2 1.19423653183361E-03 9.73279177424424E-01 3 -1.61252610407071E-03 3.20130616061378E-02 9.64141442981650E-01 4 8.76000614071517E-04 -1.73910124955412E-02 2.39025517966708E-02 9.95155829366394E-01 5 1.46794015576179E-03 -3.96998202833419E-02 -2.23299874550188E-03 -6.69276295645925E-02 6 -3.96998202833418E-02 2.89875600132457E-01 6.41305333247533E-02 3.68471696576464E-01 7 -8.24556335663900E-03 9.71408641003307E-02 9.49203992965235E-02 2.13000216499270E-02 8 6.67207746133093E-02 -3.65288073982771E-01 2.13000216499267E-02 -3.07704876922323E-01 9 -1.46085183620474E-03 3.95125390835169E-02 -5.48518305667620E-02 -3.80208313080563E-02 10 3.95125390835171E-02 -2.88510252924568E-01 2.74145093984127E-01 2.53551650957355E-01 11 -6.04618797310493E-02 3.60122273768092E-01 -2.09899850334530E-01 -1.73220217385370E-01 12 -2.89781180630359E-02 1.14966950603704E-01 -1.73220217385371E-01 -4.03322884283394E-03 13 -1.33545083640661E-03 3.68629443032832E-02 4.93567138126678E-02 -2.91004812377353E-02 14 3.68629443032833E-02 -3.20025524884859E-01 -2.97107193879405E-01 1.75144683672435E-01 15 4.92895858389995E-02 -2.94863080904911E-01 -1.96485840194498E-01 2.19036819213668E-01 16 -2.90629656427825E-02 1.73890523465020E-01 2.19036819213668E-01 4.59662238688586E-02 17 -9.06346680136715E-05 2.83113471749382E-03 4.34719943688374E-03 -4.05349956059587E-04 18 2.83113471749385E-03 -5.34172185543558E-02 -7.03774531505083E-02 6.57780833934444E-03 19 4.34112771897327E-03 -7.01411462295771E-02 -9.00571848254823E-02 1.01339642111693E-02 20 -4.03417580605840E-04 6.50260166797368E-03 1.01339642111696E-02 1.74107315232056E-02 21 6.41999011511064E-03 -8.62588213376915E-02 -5.57481617694546E-02 -1.06710356958043E-01 22 -6.48901126231886E-03 8.70079700021465E-02 -5.96114097782592E-02 -1.05640144609677E-01 23 -1.61266311168147E-03 2.81106177280933E-02 3.44235294798914E-02 1.05620887400241E-02 24 -6.77174165620969E-03 9.37628926040897E-02 6.09676689148876E-02 -9.60178598134765E-02 25 -3.57425149657868E-04 7.30176399009841E-03 9.26792620688406E-03 -2.38737771948234E-03 column 5 6 7 8 row 5 9.99956755170266E-01 6 1.39940063254864E-03 9.69569291573267E-01 7 -1.83411407507737E-03 3.51862546687054E-02 9.62622219204066E-01 8 -1.12383675442619E-03 2.15600582235401E-02 -2.87030117219314E-02 9.91878343433599E-01 9 1.54879372005001E-03 -4.17070098969645E-02 5.92010595243257E-02 -3.84594989999631E-02 10 -4.17070098969645E-02 2.96856022274732E-01 -2.88974570015529E-01 2.53068744766113E-01 11 -6.46016697692981E-02 3.70433053781379E-01 -2.16454760849541E-01 1.70513884745727E-01 12 2.85746609217288E-02 -1.03973756311130E-01 1.70513884745724E-01 7.31512483130452E-03 13 -8.18342087483193E-05 2.54979228185397E-03 2.31194641155383E-03 -3.50807536194303E-03 14 2.54979228185388E-03 -4.75744302451766E-02 -4.00577931195562E-02 5.80907815569803E-02 15 1.99101995117023E-03 -3.07258972137301E-02 -1.81026350536221E-02 4.79944606627364E-02 16 -3.44741205113102E-03 5.63268145063172E-02 4.79944606627367E-02 -5.75602170687119E-02 17 -2.14166818838288E-05 7.15361933921216E-04 9.38667439965871E-04 -5.96184487441822E-04 18 7.15361933920798E-04 -1.73423467425207E-02 -2.07148962868799E-02 1.30896256621550E-02 19 9.24055931581310E-04 -2.01692999725336E-02 -2.24718930302160E-02 1.73383829907123E-02 20 -5.95638411896435E-04 1.30692351044489E-02 1.73383829907126E-02 -6.04194896638680E-03 21 7.21185292542217E-02 -4.78609554196142E-01 -3.95003864606164E-01 -2.49418203401275E-01 22 6.72522234131250E-03 -8.94937303615528E-02 6.45265229727877E-02 -1.06842644682292E-01 23 -1.62187748384494E-03 2.82485798399488E-02 3.54413223145000E-02 -7.34253043921346E-03 24 -2.70914033456819E-04 5.29968351542836E-03 6.40830927807017E-03 -1.08183673029417E-02 25 -8.27356435555676E-05 1.86676655777578E-03 2.16727128941814E-03 -1.40693802530186E-03 column 9 10 11 12 row 9 9.99955681011627E-01 10 1.43249070384972E-03 9.68983367085182E-01 11 5.03356342419707E-05 -9.60677196480591E-04 1.00964379425525E+00 12 -2.20143891869337E-03 4.20154071860163E-02 1.49915654294055E-03 9.44112164386873E-01 13 9.30406038397499E-05 -2.88454866609450E-03 4.69688387177949E-03 -1.88273854035758E-04 14 -2.88454866609441E-03 5.26225690530660E-02 -7.62877889892695E-02 4.50946113486594E-03 15 -4.49249403133623E-03 7.02966298695560E-02 -9.65487327345808E-02 5.40440424451356E-03 16 -3.71913436126208E-05 2.09946752881168E-03 5.40440424451392E-03 1.60267220057941E-02 17 2.64055505026984E-06 -9.49196239152855E-05 1.98171934696486E-04 7.06855081104136E-06 18 -9.49196239156179E-05 2.82217352936443E-03 -5.84951499647611E-03 -1.23662326154749E-04 19 -1.48504819737583E-04 4.15254682687577E-03 -8.12861111562363E-03 -3.02314311506234E-04 20 -3.72719804787848E-05 1.15561795315957E-03 -3.02314311506111E-04 3.86493143661781E-04 21 6.78137659696996E-03 -9.01311906815024E-02 -1.25384694375265E-01 -4.41306445614166E-03 22 7.19498556534599E-02 -4.77957621246163E-01 8.87569618304962E-03 -4.66772033594132E-01 23 -6.94073106946938E-06 1.49181781256642E-04 4.26584452008276E-03 9.14521615980889E-05 24 2.40401703311228E-03 -3.95118082859809E-02 4.59642491536411E-02 -2.21966954908756E-02 25 2.50288439363651E-05 -5.92450638925903E-04 1.02135705494230E-03 -9.78215137358584E-05 column 13 14 15 16 row 13 9.99999989419648E-01 14 4.57902831322438E-07 9.99980796097197E-01 15 6.20720542434099E-07 -2.56028386217333E-05 9.99966647959265E-01 16 -3.51709455487410E-07 1.45069476702245E-05 2.05415951765206E-05 9.99991261978227E-01 17 1.90658396749263E-03 -5.12915983109951E-02 7.33504763197251E-02 3.08330232300560E-02 18 -5.12915983109953E-02 3.88092537571481E-01 -3.62353005505196E-01 -1.52314112139498E-01 19 -7.33503655399352E-02 3.62348130463597E-01 -2.48234483391440E-01 -2.00491519201023E-01 20 -3.08330645771356E-02 1.52315931683800E-01 -2.00491519201023E-01 1.44454601614652E-01 21 -1.75721321806854E-03 3.01263155788332E-02 5.03260871709822E-03 -3.83546197338823E-02 22 2.13633432514052E-03 -3.57252581144018E-02 -4.15581860733409E-02 -1.83549252442428E-02 23 7.46760578953914E-03 -1.01589387954986E-01 8.10814623741317E-02 9.06716825425301E-02 24 7.18419115359296E-02 -4.80335563931840E-01 -4.84132647442822E-02 -4.59335132190513E-01 25 7.71133935762001E-03 -1.04212990124306E-01 1.24368045531761E-01 -7.01913897419170E-03 column 17 18 19 20 row 17 9.99999999955720E-01 18 2.06882633420336E-09 9.99999904112508E-01 19 3.17855365812580E-09 -1.46426187348780E-07 9.99999777236905E-01 20 -7.73092354402257E-10 3.56139979421251E-08 5.68188207083001E-08 9.99999997026704E-01 21 -1.79396646969184E-03 3.08997096448903E-02 2.32380573557806E-02 -3.13341509870331E-02 22 9.85154194943346E-05 -2.17147526978119E-03 -2.70174039094947E-03 -1.44213227241812E-03 23 7.26000452390981E-02 -4.83071597632123E-01 7.90031077060646E-02 4.56798394778657E-01 24 8.06603800829500E-03 -1.07979883941790E-01 -8.29303379219638E-02 -9.85192005051984E-02 25 7.25788016809647E-02 -4.82996028735995E-01 3.74805582237945E-01 -2.72732256288902E-01 column 21 22 23 24 row 21 9.99564876969782E-01 22 5.08723711835451E-02 9.99558779646794E-01 23 -8.54200560222768E-02 -1.16501975660658E-04 9.99999072842228E-01 24 -3.31037168626718E-03 6.15984424526539E-02 1.72516155492404E-02 9.99993317528219E-01 25 -4.20762543525807E-03 7.39387645093973E-04 1.47422255128435E-01 5.57632677931051E-02 column 25 row 25 9.99999984406129E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 29.56 0.34 19.60 0.10 0.84 5.55 2.61 0.03 0.05 0.36 5.19 5.28 10.07 0.17 3: 0.65 2.37 1.56 5.92 11.74 0.10 2.80 3.83 11.21 7.56 1.97 19.22 1.08 0.94 4: 0.11 7.48 0.72 4.61 3.34 8.21 13.23 0.89 1.91 5.39 11.78 0.37 2.72 1.87 6: 5.12 33.83 10.91 1.87 2.79 4.41 0.28 0.22 0.03 0.12 0.75 0.80 16.29 0.65 7: 0.63 1.38 0.33 1.51 2.23 11.89 4.44 18.07 9.22 0.28 0.05 10.40 4.25 0.18 8: 2.38 1.48 2.33 1.57 6.46 0.38 20.14 4.36 3.16 4.01 5.73 3.84 1.11 5.52 10: 3.94 40.44 3.56 4.87 0.85 4.88 0.68 0.23 0.30 0.01 0.86 1.05 9.49 1.70 11: 3.03 1.53 4.81 0.00 12.45 6.88 1.13 0.01 14.37 0.20 0.27 8.84 0.67 2.11 12: 0.02 0.12 0.03 0.02 1.35 7.49 3.71 37.67 0.03 1.23 9.35 1.17 1.29 9.22 14: 31.12 0.00 7.93 18.87 0.09 0.26 0.06 0.00 0.03 0.09 1.73 14.58 0.16 7.24 15: 0.01 0.38 9.62 4.11 0.37 10.36 5.74 1.50 13.81 0.80 3.46 8.37 0.99 0.82 16: 1.00 0.18 0.00 3.34 20.90 0.48 0.57 0.16 5.83 18.25 15.06 0.22 0.62 4.83 18: 13.70 0.40 27.67 16.37 0.44 0.88 0.00 0.06 -0.01 0.04 0.27 0.91 6.25 2.10 19: 2.35 0.02 0.72 5.90 8.07 7.30 0.00 0.63 23.61 1.13 0.03 0.00 0.94 7.86 20: 0.17 0.01 0.45 2.68 8.13 4.90 15.58 1.37 0.02 18.65 9.64 0.12 1.67 1.64 21: 0.68 4.59 1.23 1.10 0.78 9.08 13.53 10.94 1.20 0.45 3.32 11.15 16.12 3.39 22: 0.47 5.25 0.47 0.79 2.11 10.65 3.69 19.32 0.17 0.44 6.05 3.43 13.84 17.13 23: 1.35 0.12 3.15 10.16 1.15 4.44 9.15 0.71 0.36 13.81 7.57 0.02 8.03 0.00 24: 2.76 0.06 0.99 9.86 7.74 0.55 0.00 0.00 5.39 16.33 8.86 8.53 0.91 17.60 25: 0.99 0.04 3.94 6.33 8.18 1.32 2.67 0.01 9.28 10.82 8.07 1.75 3.64 15.06 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.00 0.59 0.48 0.46 1.00 0.60 0.50 0.46 1.00 0.60 0.44 0.52 1.00 0.58 0.47 0.51 1.00 0.60 0.50 0.52 0.44 0.43 0.44 0.44 0.44 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. *** SPIN 1 *** E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -25.213 1.00 6 A.g 32.64% 2 S -9.897 2.00 1 C 24.09% 2 S -9.897 2.00 2 C 23.80% 2 S -9.897 2.00 3 C 6.56% 2 S -9.897 2.00 6 C 2.61% 1 P:y -0.665 0.67 3 C 1.58% 2 S -9.897 2.00 7 C 1.50% 1 P:x -0.665 0.67 2 C 1.41% 1 S -3.310 1.00 11 H 1.34% 1 S -3.310 1.00 12 H 1.15% 1 P:y -0.665 0.67 2 C 1.09% 1 P:x -0.665 0.67 1 C -23.830 1.00 6 B.u 30.17% 2 S -9.897 2.00 6 C 29.78% 2 S -9.897 2.00 1 C 14.96% 2 S -9.897 2.00 7 C 5.04% 2 S -9.897 2.00 2 C 3.81% 2 S -9.897 2.00 3 C 2.96% 1 P:x -0.665 0.67 3 C 2.61% 1 S -3.310 1.00 15 H 2.36% 1 P:y -0.665 0.67 2 C 2.34% 1 P:x -0.665 0.67 7 C 1.39% 1 S -3.310 1.00 14 H 1.03% 1 S -3.310 1.00 16 H 1.02% 1 P:y -0.665 0.67 6 C -22.852 1.00 7 A.g 33.48% 2 S -9.897 2.00 7 C 32.73% 2 S -9.897 2.00 6 C 5.15% 1 P:x -0.665 0.67 1 C 4.72% 2 S -9.897 2.00 3 C 3.77% 2 S -9.897 2.00 2 C 3.24% 1 S -3.310 1.00 14 H 3.23% 1 S -3.310 1.00 15 H 3.09% 1 S -3.310 1.00 16 H 2.91% 1 P:x -0.665 0.67 7 C 2.86% 1 P:x -0.665 0.67 6 C 1.35% 1 P:x -0.665 0.67 2 C 1.02% 1 P:y -0.665 0.67 1 C -22.244 1.00 7 B.u 41.23% 2 S -9.897 2.00 3 C 32.42% 2 S -9.897 2.00 2 C 7.48% 1 P:y -0.665 0.67 1 C 5.30% 1 S -3.310 1.00 12 H 4.37% 1 S -3.310 1.00 11 H 2.53% 1 P:x -0.665 0.67 1 C 1.57% 1 P:y -0.665 0.67 2 C 1.40% 1 P:x -0.665 0.67 2 C 1.27% 1 P:x -0.665 0.67 3 C -21.698 1.00 8 B.u 28.55% 2 S -9.897 2.00 7 C 20.19% 2 S -9.897 2.00 1 C 12.16% 2 S -9.897 2.00 2 C 9.45% 1 P:x -0.665 0.67 6 C 7.09% 2 S -9.897 2.00 6 C 4.92% 1 P:x -0.665 0.67 3 C 3.79% 1 S -3.310 1.00 16 H 3.05% 1 S -3.310 1.00 14 H 2.57% 2 S -9.897 2.00 3 C 2.19% 1 P:y -0.665 0.67 2 C 1.34% 1 S -3.310 1.00 11 H 1.29% 1 P:x -0.665 0.67 1 C -19.506 1.00 8 A.g 15.44% 2 S -9.897 2.00 7 C 14.04% 2 S -9.897 2.00 2 C 12.62% 1 P:x -0.665 0.67 3 C 11.70% 2 S -9.897 2.00 1 C 11.53% 1 P:x -0.665 0.67 6 C 9.18% 1 P:y -0.665 0.67 1 C 5.84% 2 S -9.897 2.00 6 C 4.42% 1 S -3.310 1.00 11 H 4.28% 1 S -3.310 1.00 14 H 3.80% 1 S -3.310 1.00 16 H 2.37% 1 P:y -0.665 0.67 2 C 2.30% 1 S -3.310 1.00 15 H -18.761 1.00 9 A.g 25.84% 2 S -9.897 2.00 3 C 12.26% 1 P:y -0.665 0.67 1 C 10.22% 1 S -3.310 1.00 12 H 8.62% 1 P:x -0.665 0.67 2 C 7.68% 1 P:y -0.665 0.67 2 C 7.66% 1 P:x -0.665 0.67 1 C 7.60% 2 S -9.897 2.00 2 C 4.66% 2 S -9.897 2.00 1 C 3.17% 1 S -3.310 1.00 11 H 2.79% 2 S -9.897 2.00 7 C 2.60% 1 P:y -0.665 0.67 3 C 2.32% 1 P:y -0.665 0.67 6 C 1.44% 1 S -3.310 1.00 16 H 1.21% 1 P:x -0.665 0.67 6 C -17.952 1.00 9 B.u 20.16% 2 S -9.897 2.00 6 C 15.79% 2 S -9.897 2.00 7 C 9.96% 1 S -3.310 1.00 15 H 9.58% 1 S -3.310 1.00 14 H 6.42% 1 P:x -0.665 0.67 7 C 6.28% 1 P:x -0.665 0.67 1 C 5.98% 1 S -3.310 1.00 16 H 4.87% 2 S -9.897 2.00 3 C 4.59% 1 P:y -0.665 0.67 1 C 3.66% 1 P:x -0.665 0.67 6 C 3.13% 1 P:y -0.665 0.67 6 C 2.80% 1 P:y -0.665 0.67 7 C 1.88% 2 S -9.897 2.00 2 C 1.56% 1 P:y -0.665 0.67 2 C 1.39% 1 P:x -0.665 0.67 2 C 1.02% 1 S -3.310 1.00 11 H -17.383 1.00 10 A.g 13.59% 1 P:y -0.665 0.67 2 C 9.54% 1 S -3.310 1.00 11 H 8.58% 1 P:y -0.665 0.67 3 C 8.39% 1 P:x -0.665 0.67 3 C 8.07% 1 P:x -0.665 0.67 1 C 7.45% 2 S -9.897 2.00 6 C 6.43% 2 S -9.897 2.00 7 C 6.28% 2 S -9.897 2.00 2 C 4.65% 2 S -9.897 2.00 1 C 4.60% 1 S -3.310 1.00 15 H 4.23% 1 P:x -0.665 0.67 7 C 4.05% 1 S -3.310 1.00 12 H 3.49% 1 S -3.310 1.00 14 H 3.30% 1 P:x -0.665 0.67 2 C 3.26% 1 S -3.310 1.00 16 H 1.48% 1 P:y -0.665 0.67 6 C 1.07% 1 P:y -0.665 0.67 7 C -16.024 1.00 11 A.g 15.81% 1 P:y -0.665 0.67 7 C 11.38% 1 P:y -0.665 0.67 3 C 10.94% 1 S -3.310 1.00 14 H 9.95% 1 P:y -0.665 0.67 6 C 8.87% 1 P:x -0.665 0.67 2 C 7.11% 1 S -3.310 1.00 15 H 6.63% 1 P:x -0.665 0.67 6 C 5.85% 1 S -3.310 1.00 12 H 4.43% 1 P:x -0.665 0.67 1 C 3.62% 2 S -9.897 2.00 6 C 3.36% 1 S -3.310 1.00 11 H 2.94% 1 P:y -0.665 0.67 1 C 2.18% 1 P:x -0.665 0.67 7 C 1.95% 1 P:x -0.665 0.67 3 C 1.77% 2 S -9.897 2.00 1 C 1.30% 2 S -9.897 2.00 7 C -15.619 1.00 10 B.u 20.65% 1 P:y -0.665 0.67 6 C 12.64% 1 P:x -0.665 0.67 3 C 11.73% 1 P:x -0.665 0.67 1 C 8.47% 1 P:y -0.665 0.67 7 C 8.34% 1 P:x -0.665 0.67 7 C 8.11% 1 S -3.310 1.00 16 H 7.65% 1 S -3.310 1.00 15 H 6.52% 1 P:y -0.665 0.67 2 C 3.53% 1 P:y -0.665 0.67 1 C 2.75% 2 S -9.897 2.00 2 C 2.29% 1 P:x -0.665 0.67 2 C 1.86% 1 S -3.310 1.00 12 H 1.22% 1 S -3.310 1.00 14 H 1.17% 1 P:y -0.665 0.67 3 C -14.890 1.00 11 B.u 11.14% 1 P:x -0.665 0.67 6 C 11.13% 1 P:x -0.665 0.67 2 C 10.36% 1 S -3.310 1.00 12 H 8.98% 1 P:y -0.665 0.67 1 C 8.22% 1 S -3.310 1.00 11 H 7.29% 1 P:x -0.665 0.67 7 C 7.09% 1 P:y -0.665 0.67 3 C 6.57% 1 P:x -0.665 0.67 3 C 5.79% 1 P:y -0.665 0.67 7 C 5.25% 2 S -9.897 2.00 1 C 5.10% 2 S -9.897 2.00 3 C 4.80% 1 S -3.310 1.00 14 H 4.50% 2 S -9.897 2.00 2 C 1.07% 1 S -3.310 1.00 16 H -14.641 1.00 12 B.u 19.53% 1 P:y -0.665 0.67 2 C 15.24% 1 P:y -0.665 0.67 7 C 14.25% 1 S -3.310 1.00 11 H 12.38% 1 P:y -0.665 0.67 1 C 8.59% 1 S -3.310 1.00 14 H 5.13% 1 P:x -0.665 0.67 6 C 4.87% 1 P:x -0.665 0.67 2 C 4.36% 1 S -3.310 1.00 12 H 4.32% 1 P:y -0.665 0.67 3 C 2.83% 2 S -9.897 2.00 1 C 2.79% 1 P:x -0.665 0.67 1 C 2.75% 1 S -3.310 1.00 16 H 1.02% 1 P:x -0.665 0.67 3 C -14.482 1.00 12 A.g 33.04% 1 P:x -0.665 0.67 7 C 19.42% 1 S -3.310 1.00 16 H 16.77% 1 P:y -0.665 0.67 6 C 7.32% 1 S -3.310 1.00 15 H 5.78% 1 P:x -0.665 0.67 6 C 5.29% 1 P:x -0.665 0.67 2 C 4.50% 1 P:y -0.665 0.67 7 C 3.23% 1 S -3.310 1.00 11 H 1.20% 1 P:x -0.665 0.67 3 C -13.933 1.00 13 B.u 37.30% 1 P:y -0.665 0.67 3 C 19.00% 1 S -3.310 1.00 12 H 16.95% 1 P:x -0.665 0.67 2 C 10.71% 1 S -3.310 1.00 11 H 4.86% 1 P:y -0.665 0.67 2 C 4.39% 1 P:x -0.665 0.67 1 C 1.94% 1 P:x -0.665 0.67 6 C 1.27% 1 P:y -0.665 0.67 7 C 1.13% 1 P:x -0.665 0.67 7 C 1.07% 1 P:y -0.665 0.67 1 C -13.548 1.00 14 B.u 23.21% 1 P:x -0.665 0.67 7 C 14.49% 1 P:x -0.665 0.67 3 C 12.95% 1 P:x -0.665 0.67 6 C 10.87% 1 P:x -0.665 0.67 2 C 10.86% 1 P:x -0.665 0.67 1 C 9.15% 1 S -3.310 1.00 16 H 5.71% 1 P:y -0.665 0.67 6 C 5.30% 1 S -3.310 1.00 15 H 2.70% 1 P:y -0.665 0.67 2 C 1.76% 1 P:y -0.665 0.67 1 C 1.68% 1 S -3.310 1.00 11 H -13.234 1.00 13 A.g 24.72% 1 P:y -0.665 0.67 7 C 15.95% 1 S -3.310 1.00 14 H 9.40% 1 P:y -0.665 0.67 3 C 8.17% 1 S -3.310 1.00 15 H 7.80% 1 P:x -0.665 0.67 6 C 7.27% 1 S -3.310 1.00 12 H 5.79% 1 P:y -0.665 0.67 6 C 5.00% 1 P:x -0.665 0.67 2 C 3.74% 1 S -3.310 1.00 16 H 3.24% 1 P:x -0.665 0.67 3 C 3.23% 1 P:y -0.665 0.67 2 C 2.25% 1 P:y -0.665 0.67 1 C 1.40% 2 S -9.897 2.00 6 C -12.958 1.00 1 A.u 37.92% 1 P:z -0.665 0.67 1 C 25.06% 1 P:z -0.665 0.67 2 C 24.78% 1 P:z -0.665 0.67 3 C 9.56% 1 P:z -0.665 0.67 6 C 2.68% 1 P:z -0.665 0.67 7 C -12.356 1.00 15 B.u 18.65% 1 P:y -0.665 0.67 6 C 18.62% 1 P:y -0.665 0.67 7 C 16.73% 1 S -3.310 1.00 15 H 13.41% 1 S -3.310 1.00 14 H 10.29% 1 S -3.310 1.00 16 H 7.66% 1 P:x -0.665 0.67 1 C 5.47% 1 P:y -0.665 0.67 1 C 4.01% 1 P:y -0.665 0.67 2 C 1.28% 1 P:y -0.665 0.67 3 C 1.06% 1 P:x -0.665 0.67 7 C -12.101 1.00 14 A.g 19.95% 1 P:x -0.665 0.67 3 C 19.92% 1 P:x -0.665 0.67 1 C 15.67% 1 P:x -0.665 0.67 2 C 13.99% 1 S -3.310 1.00 11 H 9.08% 1 P:x -0.665 0.67 6 C 5.62% 1 P:x -0.665 0.67 7 C 5.16% 1 S -3.310 1.00 16 H 4.73% 1 P:y -0.665 0.67 6 C 1.61% 1 S -3.310 1.00 15 H 1.22% 1 S -3.310 1.00 14 H -11.848 1.00 15 A.g 19.86% 1 P:y -0.665 0.67 1 C 18.87% 1 P:y -0.665 0.67 2 C 14.63% 1 S -3.310 1.00 12 H 13.20% 1 P:y -0.665 0.67 3 C 8.47% 1 S -3.310 1.00 15 H 8.07% 1 P:y -0.665 0.67 6 C 5.04% 1 S -3.310 1.00 11 H 4.92% 1 P:y -0.665 0.67 7 C 3.67% 1 S -3.310 1.00 14 H 2.24% 1 S -3.310 1.00 16 H -11.599 1.00 1 B.g 38.12% 1 P:z -0.665 0.67 1 C 34.22% 1 P:z -0.665 0.67 6 C 17.54% 1 P:z -0.665 0.67 7 C 5.36% 1 P:z -0.665 0.67 2 C 4.76% 1 P:z -0.665 0.67 3 C -10.242 1.00 2 A.u 45.70% 1 P:z -0.665 0.67 7 C 38.34% 1 P:z -0.665 0.67 6 C 8.02% 1 P:z -0.665 0.67 3 C 7.82% 1 P:z -0.665 0.67 2 C -9.712 1.00 2 B.g 50.52% 1 P:z -0.665 0.67 3 C 49.44% 1 P:z -0.665 0.67 2 C -9.096 1.00 3 B.g 41.70% 1 P:z -0.665 0.67 7 C 29.30% 1 P:z -0.665 0.67 1 C 11.37% 1 P:z -0.665 0.67 6 C 9.46% 1 P:z -0.665 0.67 2 C 8.17% 1 P:z -0.665 0.67 3 C -5.588 0.00 3 A.u 32.67% 1 P:z -0.665 0.67 7 C 31.04% 1 P:z -0.665 0.67 1 C 14.54% 1 P:z -0.665 0.67 2 C 11.16% 1 P:z -0.665 0.67 6 C 10.58% 1 P:z -0.665 0.67 3 C -4.012 0.00 4 A.u 52.87% 1 P:z -0.665 0.67 3 C 46.97% 1 P:z -0.665 0.67 2 C -3.776 0.00 4 B.g 44.11% 1 P:z -0.665 0.67 6 C 37.96% 1 P:z -0.665 0.67 7 C 9.43% 1 P:z -0.665 0.67 3 C 8.50% 1 P:z -0.665 0.67 2 C -2.158 0.00 5 A.u 40.93% 1 P:z -0.665 0.67 6 C 30.78% 1 P:z -0.665 0.67 1 C 18.93% 1 P:z -0.665 0.67 7 C 5.60% 1 P:z -0.665 0.67 2 C 3.76% 1 P:z -0.665 0.67 3 C *** SPIN 2 *** E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -25.094 1.00 6 A.g 31.56% 2 S -9.897 2.00 1 C 24.60% 2 S -9.897 2.00 2 C 24.40% 2 S -9.897 2.00 3 C 6.52% 2 S -9.897 2.00 6 C 2.64% 1 P:y -0.665 0.67 3 C 1.57% 1 P:x -0.665 0.67 2 C 1.47% 1 S -3.310 1.00 11 H 1.41% 2 S -9.897 2.00 7 C 1.40% 1 S -3.310 1.00 12 H 1.10% 1 P:x -0.665 0.67 1 C 1.09% 1 P:y -0.665 0.67 2 C -23.675 1.00 6 B.u 31.12% 2 S -9.897 2.00 6 C 29.56% 2 S -9.897 2.00 1 C 13.70% 2 S -9.897 2.00 7 C 5.12% 2 S -9.897 2.00 2 C 3.94% 2 S -9.897 2.00 3 C 3.03% 1 P:x -0.665 0.67 3 C 2.76% 1 S -3.310 1.00 15 H 2.38% 1 P:y -0.665 0.67 2 C 2.35% 1 P:x -0.665 0.67 7 C 1.35% 1 S -3.310 1.00 14 H 1.00% 1 P:y -0.665 0.67 6 C -22.682 1.00 7 A.g 34.74% 2 S -9.897 2.00 6 C 30.77% 2 S -9.897 2.00 7 C 5.44% 1 P:x -0.665 0.67 1 C 4.76% 2 S -9.897 2.00 3 C 3.83% 2 S -9.897 2.00 2 C 3.54% 1 S -3.310 1.00 15 H 3.14% 1 S -3.310 1.00 14 H 3.02% 1 P:x -0.665 0.67 7 C 2.99% 1 S -3.310 1.00 16 H 2.49% 1 P:x -0.665 0.67 6 C 1.44% 1 P:x -0.665 0.67 2 C 1.12% 1 P:y -0.665 0.67 1 C -22.201 1.00 7 B.u 40.44% 2 S -9.897 2.00 3 C 33.83% 2 S -9.897 2.00 2 C 7.48% 1 P:y -0.665 0.67 1 C 5.25% 1 S -3.310 1.00 12 H 4.59% 1 S -3.310 1.00 11 H 2.37% 1 P:x -0.665 0.67 1 C 1.53% 1 P:x -0.665 0.67 3 C 1.48% 1 P:y -0.665 0.67 2 C 1.38% 1 P:x -0.665 0.67 2 C -21.472 1.00 8 B.u 27.67% 2 S -9.897 2.00 7 C 19.60% 2 S -9.897 2.00 1 C 10.91% 2 S -9.897 2.00 2 C 9.62% 1 P:x -0.665 0.67 6 C 7.93% 2 S -9.897 2.00 6 C 4.81% 1 P:x -0.665 0.67 3 C 3.94% 1 S -3.310 1.00 16 H 3.56% 2 S -9.897 2.00 3 C 3.15% 1 S -3.310 1.00 14 H 2.33% 1 P:y -0.665 0.67 2 C 1.56% 1 P:x -0.665 0.67 1 C 1.23% 1 S -3.310 1.00 11 H -19.388 1.00 8 A.g 15.56% 2 S -9.897 2.00 7 C 14.36% 2 S -9.897 2.00 2 C 12.86% 1 P:x -0.665 0.67 3 C 11.85% 1 P:x -0.665 0.67 6 C 11.00% 2 S -9.897 2.00 1 C 9.77% 1 P:y -0.665 0.67 1 C 4.88% 2 S -9.897 2.00 6 C 4.84% 1 S -3.310 1.00 11 H 4.54% 1 S -3.310 1.00 14 H 3.92% 1 S -3.310 1.00 16 H 2.19% 1 S -3.310 1.00 15 H 2.13% 1 P:y -0.665 0.67 2 C -18.681 1.00 9 A.g 25.36% 2 S -9.897 2.00 3 C 11.24% 1 P:y -0.665 0.67 1 C 10.33% 1 S -3.310 1.00 12 H 8.54% 1 P:x -0.665 0.67 2 C 8.19% 1 P:y -0.665 0.67 2 C 7.46% 1 P:x -0.665 0.67 1 C 6.87% 2 S -9.897 2.00 2 C 5.41% 2 S -9.897 2.00 1 C 3.44% 2 S -9.897 2.00 7 C 2.87% 1 S -3.310 1.00 11 H 2.72% 1 P:y -0.665 0.67 3 C 2.31% 1 P:y -0.665 0.67 6 C 1.74% 1 S -3.310 1.00 16 H 1.65% 1 P:x -0.665 0.67 6 C -17.855 1.00 9 B.u 18.87% 2 S -9.897 2.00 6 C 16.37% 2 S -9.897 2.00 7 C 10.16% 1 S -3.310 1.00 14 H 9.86% 1 S -3.310 1.00 15 H 6.33% 1 S -3.310 1.00 16 H 5.92% 1 P:x -0.665 0.67 1 C 5.90% 1 P:x -0.665 0.67 7 C 4.87% 2 S -9.897 2.00 3 C 4.61% 1 P:y -0.665 0.67 1 C 4.11% 1 P:x -0.665 0.67 6 C 3.34% 1 P:y -0.665 0.67 6 C 2.68% 1 P:y -0.665 0.67 7 C 1.87% 2 S -9.897 2.00 2 C 1.57% 1 P:y -0.665 0.67 2 C 1.51% 1 P:x -0.665 0.67 2 C 1.10% 1 S -3.310 1.00 11 H -17.310 1.00 10 A.g 13.64% 1 P:y -0.665 0.67 2 C 9.85% 1 S -3.310 1.00 11 H 9.01% 1 P:y -0.665 0.67 3 C 8.26% 1 P:x -0.665 0.67 1 C 8.15% 1 P:x -0.665 0.67 3 C 6.85% 2 S -9.897 2.00 6 C 6.66% 2 S -9.897 2.00 7 C 6.08% 2 S -9.897 2.00 2 C 4.42% 2 S -9.897 2.00 1 C 4.40% 1 S -3.310 1.00 15 H 4.12% 1 S -3.310 1.00 12 H 3.88% 1 P:x -0.665 0.67 7 C 3.68% 1 P:x -0.665 0.67 2 C 3.56% 1 S -3.310 1.00 14 H 3.46% 1 S -3.310 1.00 16 H 1.44% 1 P:y -0.665 0.67 6 C -15.974 1.00 11 A.g 15.40% 1 P:y -0.665 0.67 7 C 11.22% 1 S -3.310 1.00 14 H 11.17% 1 P:y -0.665 0.67 3 C 10.50% 1 P:y -0.665 0.67 6 C 8.71% 1 P:x -0.665 0.67 2 C 7.58% 1 S -3.310 1.00 15 H 6.35% 1 P:x -0.665 0.67 6 C 5.85% 1 S -3.310 1.00 12 H 4.13% 1 P:x -0.665 0.67 1 C 3.76% 2 S -9.897 2.00 6 C 3.15% 1 S -3.310 1.00 11 H 2.83% 1 P:y -0.665 0.67 1 C 2.18% 1 P:x -0.665 0.67 3 C 2.11% 1 P:x -0.665 0.67 7 C 1.88% 2 S -9.897 2.00 1 C 1.40% 2 S -9.897 2.00 7 C -15.570 1.00 10 B.u 20.90% 1 P:y -0.665 0.67 6 C 12.45% 1 P:x -0.665 0.67 3 C 11.74% 1 P:x -0.665 0.67 1 C 8.18% 1 S -3.310 1.00 16 H 8.13% 1 P:y -0.665 0.67 7 C 8.07% 1 P:x -0.665 0.67 7 C 7.74% 1 S -3.310 1.00 15 H 6.46% 1 P:y -0.665 0.67 2 C 3.34% 1 P:y -0.665 0.67 1 C 2.79% 2 S -9.897 2.00 2 C 2.23% 1 P:x -0.665 0.67 2 C 2.11% 1 S -3.310 1.00 12 H 1.35% 1 P:y -0.665 0.67 3 C 1.15% 1 S -3.310 1.00 14 H -14.827 1.00 11 B.u 11.89% 1 P:x -0.665 0.67 2 C 10.65% 1 S -3.310 1.00 12 H 10.36% 1 P:x -0.665 0.67 6 C 9.08% 1 S -3.310 1.00 11 H 8.21% 1 P:y -0.665 0.67 1 C 7.49% 1 P:y -0.665 0.67 3 C 7.30% 1 P:x -0.665 0.67 7 C 6.88% 1 P:x -0.665 0.67 3 C 5.55% 2 S -9.897 2.00 1 C 4.90% 1 P:y -0.665 0.67 7 C 4.88% 2 S -9.897 2.00 3 C 4.44% 1 S -3.310 1.00 14 H 4.41% 2 S -9.897 2.00 2 C 1.32% 1 S -3.310 1.00 16 H -14.577 1.00 12 B.u 20.14% 1 P:y -0.665 0.67 2 C 15.58% 1 P:y -0.665 0.67 7 C 13.53% 1 S -3.310 1.00 11 H 13.23% 1 P:y -0.665 0.67 1 C 9.15% 1 S -3.310 1.00 14 H 5.74% 1 P:x -0.665 0.67 6 C 4.44% 1 P:x -0.665 0.67 2 C 3.71% 1 P:y -0.665 0.67 3 C 3.69% 1 S -3.310 1.00 12 H 2.80% 1 P:x -0.665 0.67 1 C 2.67% 1 S -3.310 1.00 16 H 2.61% 2 S -9.897 2.00 1 C 1.13% 1 P:x -0.665 0.67 3 C -14.412 1.00 12 A.g 32.60% 1 P:x -0.665 0.67 7 C 19.59% 1 S -3.310 1.00 16 H 16.91% 1 P:y -0.665 0.67 6 C 7.30% 1 S -3.310 1.00 15 H 5.83% 1 P:x -0.665 0.67 6 C 5.47% 1 P:x -0.665 0.67 2 C 4.11% 1 P:y -0.665 0.67 7 C 3.34% 1 S -3.310 1.00 11 H 1.37% 1 P:x -0.665 0.67 3 C -13.916 1.00 13 B.u 37.67% 1 P:y -0.665 0.67 3 C 19.32% 1 S -3.310 1.00 12 H 18.07% 1 P:x -0.665 0.67 2 C 10.94% 1 S -3.310 1.00 11 H 4.36% 1 P:y -0.665 0.67 2 C 3.83% 1 P:x -0.665 0.67 1 C 1.50% 1 P:x -0.665 0.67 6 C 1.37% 1 P:y -0.665 0.67 7 C -13.478 1.00 14 B.u 23.61% 1 P:x -0.665 0.67 7 C 14.37% 1 P:x -0.665 0.67 3 C 13.81% 1 P:x -0.665 0.67 6 C 11.21% 1 P:x -0.665 0.67 1 C 9.28% 1 S -3.310 1.00 16 H 9.22% 1 P:x -0.665 0.67 2 C 5.83% 1 P:y -0.665 0.67 6 C 5.39% 1 S -3.310 1.00 15 H 3.16% 1 P:y -0.665 0.67 2 C 1.91% 1 P:y -0.665 0.67 1 C 1.20% 1 S -3.310 1.00 11 H -13.185 1.00 13 A.g 24.69% 1 P:y -0.665 0.67 7 C 16.43% 1 S -3.310 1.00 14 H 9.23% 1 P:y -0.665 0.67 3 C 7.99% 1 P:x -0.665 0.67 6 C 7.80% 1 S -3.310 1.00 15 H 7.23% 1 S -3.310 1.00 12 H 5.54% 1 P:y -0.665 0.67 6 C 4.92% 1 P:x -0.665 0.67 2 C 3.89% 1 S -3.310 1.00 16 H 3.41% 1 P:y -0.665 0.67 2 C 3.25% 1 P:x -0.665 0.67 3 C 2.36% 1 P:y -0.665 0.67 1 C 1.27% 2 S -9.897 2.00 6 C -12.690 1.00 1 A.u 35.58% 1 P:z -0.665 0.67 1 C 26.43% 1 P:z -0.665 0.67 2 C 26.31% 1 P:z -0.665 0.67 3 C 9.53% 1 P:z -0.665 0.67 6 C 2.15% 1 P:z -0.665 0.67 7 C -12.317 1.00 15 B.u 18.65% 1 P:y -0.665 0.67 7 C 18.25% 1 P:y -0.665 0.67 6 C 16.33% 1 S -3.310 1.00 15 H 13.81% 1 S -3.310 1.00 14 H 10.82% 1 S -3.310 1.00 16 H 7.56% 1 P:x -0.665 0.67 1 C 5.39% 1 P:y -0.665 0.67 1 C 4.01% 1 P:y -0.665 0.67 2 C 1.23% 1 P:y -0.665 0.67 3 C 1.13% 1 P:x -0.665 0.67 7 C -12.067 1.00 14 A.g 19.77% 1 P:x -0.665 0.67 1 C 19.75% 1 P:x -0.665 0.67 3 C 15.16% 1 P:x -0.665 0.67 2 C 12.93% 1 S -3.310 1.00 11 H 9.61% 1 P:x -0.665 0.67 6 C 5.87% 1 P:x -0.665 0.67 7 C 5.82% 1 S -3.310 1.00 16 H 5.21% 1 P:y -0.665 0.67 6 C 1.93% 1 S -3.310 1.00 15 H 1.47% 1 S -3.310 1.00 14 H 1.14% 1 P:y -0.665 0.67 7 C -11.807 1.00 15 A.g 20.11% 1 P:y -0.665 0.67 1 C 19.05% 1 P:y -0.665 0.67 2 C 14.65% 1 S -3.310 1.00 12 H 13.27% 1 P:y -0.665 0.67 3 C 8.06% 1 S -3.310 1.00 15 H 7.44% 1 P:y -0.665 0.67 6 C 5.87% 1 S -3.310 1.00 11 H 4.76% 1 P:y -0.665 0.67 7 C 3.59% 1 S -3.310 1.00 14 H 2.02% 1 S -3.310 1.00 16 H -11.233 1.00 1 B.g 37.33% 1 P:z -0.665 0.67 1 C 37.13% 1 P:z -0.665 0.67 6 C 14.92% 1 P:z -0.665 0.67 7 C 5.55% 1 P:z -0.665 0.67 2 C 5.08% 1 P:z -0.665 0.67 3 C -9.832 1.00 2 A.u 44.82% 1 P:z -0.665 0.67 6 C 38.38% 1 P:z -0.665 0.67 7 C 8.51% 1 P:z -0.665 0.67 3 C 8.29% 1 P:z -0.665 0.67 2 C -9.611 1.00 2 B.g 50.45% 1 P:z -0.665 0.67 3 C 49.52% 1 P:z -0.665 0.67 2 C -8.529 0.00 3 B.g 36.94% 1 P:z -0.665 0.67 7 C 27.97% 1 P:z -0.665 0.67 1 C 14.87% 1 P:z -0.665 0.67 6 C 10.60% 1 P:z -0.665 0.67 2 C 9.62% 1 P:z -0.665 0.67 3 C -5.033 0.00 3 A.u 37.40% 1 P:z -0.665 0.67 7 C 32.77% 1 P:z -0.665 0.67 1 C 13.28% 1 P:z -0.665 0.67 2 C 8.68% 1 P:z -0.665 0.67 3 C 7.87% 1 P:z -0.665 0.67 6 C -3.880 0.00 4 A.u 52.99% 1 P:z -0.665 0.67 3 C 46.78% 1 P:z -0.665 0.67 2 C -3.336 0.00 4 B.g 44.69% 1 P:z -0.665 0.67 7 C 37.56% 1 P:z -0.665 0.67 6 C 9.22% 1 P:z -0.665 0.67 3 C 8.41% 1 P:z -0.665 0.67 2 C -1.713 0.00 5 A.u 37.77% 1 P:z -0.665 0.67 6 C 31.45% 1 P:z -0.665 0.67 1 C 22.05% 1 P:z -0.665 0.67 7 C 5.22% 1 P:z -0.665 0.67 2 C 3.51% 1 P:z -0.665 0.67 3 C =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.49961301 2) C 14.52858497 3) C 14.53019906 4) C 14.49961301 5) C 14.52858497 6) H 0.94999233 7) H 0.95281130 8) H 0.94999233 9) C 14.52541562 10) C 14.53405969 11) H 0.95016677 12) H 0.95697995 13) H 0.95030312 14) C 14.52541562 15) H 0.95697995 16) C 14.53405969 17) H 0.95016677 18) H 0.95030312 19) C 14.53019906 20) H 0.95281130 ======================== No memory problems found ======================== Maximum number of active allocate calls: 1064 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 32.22 System= 0.95 Elapsed= 34.31 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.01 0.00 0.21 0.00 0.02 1 INIT ................ 0.01 0.03 0.00 0.21 0.02 0.07 1 GEOMET ................ 0.05 0.15 0.36 37.45 0.42 1.23 1 FRAGM ................ 0.08 0.24 0.01 1.03 0.29 0.83 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.04 0.00 0.31 0.02 0.04 1 MAINSY ................ 0.03 0.09 0.01 0.62 0.08 0.22 1 SYMFIT ................ 0.01 0.04 0.00 0.00 0.01 0.04 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.01 0.04 0.00 0.00 0.01 0.04 1 FITINT ................ 1.84 5.72 0.00 0.21 1.85 5.39 1 CLSMAT ................ 0.01 0.04 0.00 0.10 0.01 0.04 1 ORTHON ................ 0.03 0.09 0.00 0.10 0.03 0.09 1 ETALOW ................ 0.00 0.01 0.00 0.00 0.00 0.01 1 GENPT ................ 1.55 4.82 0.24 25.82 1.81 5.28 1 PTBAS ................ 0.14 0.42 0.00 0.21 0.14 0.41 14 FOCKY ................ 1.48 64.49 0.00 6.28 1.50 61.02 14 FOCKTR ................ 0.00 0.15 0.00 0.00 0.00 0.14 14 FOCKNM ................ 0.00 0.01 0.00 0.00 0.00 0.00 14 SDIIS ................ 0.01 0.23 0.00 0.21 0.01 0.23 14 EMERGE ................ 0.03 1.19 0.00 1.65 0.05 2.03 1 COREPS ................ 1.46 4.54 0.00 0.21 1.48 4.30 1 TOTEN ................ 5.43 16.84 0.16 17.18 5.67 16.51 1 POPAN ................ 0.02 0.05 0.01 0.82 0.07 0.21 1 DEBYE ................ 0.08 0.24 0.00 0.00 0.08 0.22 1 INPUTE ................ 0.00 0.01 0.00 0.00 0.01 0.02 1 SYMORE ................ 0.00 0.02 0.00 0.00 0.00 0.01 4 METS ................ 0.00 0.02 0.00 0.00 0.00 0.02 1 CETS ................ 0.01 0.04 0.01 0.72 0.10 0.31 1 ELNRGY ................ 0.10 0.31 0.02 2.37 0.12 0.36 1 POPUL ................ 0.03 0.08 0.04 3.91 0.28 0.82 1 QMPOT ................ 0.00 0.01 0.00 0.00 0.01 0.02 1 EXIT PROCEDURE ......... 0.01 0.04 0.00 0.41 0.02 0.06 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.2% of 65257 *4k bytes Output: 3.9% of 9385 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 214396 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:42:49> ADF 2007.01 RunTime: Oct30-2007 10:42:49 <10:42:49> Hydrogen (SZ) <10:42:49> RunType : CREATE <10:42:49> Net Charge: 0 (Nuclei minus Electrons) <10:42:49> Symmetry : ATOM <10:42:49> >>>> CORORT <10:42:49> >>>> FITINT <10:42:49> >>>> CLSMAT <10:42:49> >>>> ORTHON <10:42:49> >>>> GENPT <10:42:49> Acc.Num.Int.= 10.000 <10:42:49> Block Length= 34 <10:42:49> >>>> PTBAS <10:42:49> >>>> CYCLE <10:42:49> 1 <10:42:49> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:49> SCF converged <10:42:49> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:49> Solutions with partially occupied orbitals may not be <10:42:49> lowest in energy. You might consider lowering the <10:42:49> symmetry in the input and explicitly specifying integer <10:42:49> occupations. In that case always check that you obtain <10:42:49> an aufbau solution. <10:42:49> >>>> COREPS <10:42:49> >>>> POPAN <10:42:49> >>>> DEBYE <10:42:49> NORMAL TERMINATION <10:42:49> END <10:42:50> ADF 2007.01 RunTime: Oct30-2007 10:42:50 <10:42:50> Carbon (SZ) <10:42:50> RunType : CREATE <10:42:50> Net Charge: 0 (Nuclei minus Electrons) <10:42:50> Symmetry : ATOM <10:42:50> >>>> CORORT <10:42:50> >>>> FITINT <10:42:50> >>>> CLSMAT <10:42:50> >>>> ORTHON <10:42:50> >>>> GENPT <10:42:50> Acc.Num.Int.= 10.000 <10:42:50> Block Length= 48 <10:42:50> >>>> PTBAS <10:42:50> >>>> CYCLE <10:42:50> 1 <10:42:50> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:50> SCF converged <10:42:50> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:42:50> Solutions with partially occupied orbitals may not be <10:42:50> lowest in energy. You might consider lowering the <10:42:50> symmetry in the input and explicitly specifying integer <10:42:50> occupations. In that case always check that you obtain <10:42:50> an aufbau solution. <10:42:50> >>>> COREPS <10:42:50> >>>> POPAN <10:42:50> >>>> DEBYE <10:42:50> NORMAL TERMINATION <10:42:50> END <10:42:51> ADF 2007.01 RunTime: Oct30-2007 10:42:51 <10:42:51> 1,4-divinyl-benzene, SZ, BLYP <10:42:51> RunType : SINGLE POINT <10:42:51> Net Charge: 1 (Nuclei minus Electrons) <10:42:51> Spin polar: 1 (Spin_A minus Spin_B electrons) <10:42:51> Symmetry : C(2H) <10:42:51> >>>> FRAGM <10:42:51> >>>> CORORT <10:42:52> >>>> FITINT <10:42:53> >>>> CLSMAT <10:42:53> >>>> ORTHON <10:42:53> >>>> GENPT <10:42:53> Acc.Num.Int.= 4.000 <10:42:55> Block Length= 128 <10:42:55> >>>> PTBAS <10:42:55> >>>> CYCLE <10:42:56> 1 <10:42:58> 2 ErrMat 0.18451148 MaxEl 0.02709681 <10:42:59> 3 ErrMat 0.10346641 MaxEl 0.01506674 <10:43:01> 4 ErrMat 0.10744484 MaxEl -0.02896415 <10:43:03> 5 ErrMat 0.02642464 MaxEl 0.00774620 <10:43:04> 6 ErrMat 0.00972560 MaxEl -0.00316964 <10:43:06> 7 ErrMat 0.00457834 MaxEl -0.00095830 <10:43:07> 8 ErrMat 0.00162522 MaxEl -0.00043198 <10:43:09> 9 ErrMat 0.00164160 MaxEl -0.00031087 <10:43:10> 10 ErrMat 0.00008843 MaxEl -0.00002132 <10:43:12> 11 ErrMat 0.00002248 MaxEl 0.00000649 <10:43:14> 12 ErrMat 0.00000505 MaxEl -0.00000146 <10:43:15> 13 ErrMat 0.00000132 MaxEl 0.00000027 <10:43:15> SCF converged <10:43:17> 14 ErrMat 0.00000057 MaxEl 0.00000020 <10:43:17> >>>> COREPS <10:43:19> >>>> TOTEN <10:43:24> >>>> POPAN <10:43:24> >>>> DEBYE <10:43:24> >>>> AMETS <10:43:25> Bond Energy LDA -5.46744728 a.u. <10:43:25> Bond Energy LDA -148.77681032 eV <10:43:25> + GGA-X -4.62661479 a.u. <10:43:25> + GGA-X -125.89659403 eV <10:43:25> + GGA-XC -4.94633095 a.u. <10:43:25> + GGA-XC -134.59651349 eV <10:43:25> >>>> POPUL <10:43:25> NORMAL TERMINATION <10:43:25> END cclib-1.1/data/ADF/basicADF2007.01/dvb_sp_d.adfin0000664000175000017500000000213712106006175020560 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_sp_d.adfout title 1,4-divinyl-benzene, SZ, BLYP, nosym Basis TYPE SZ CORE None End symmetry NOSYM charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end EPRINT EigVal 99999 99999 end end input eor cclib-1.1/data/ADF/basicADF2007.01/MoOCl4-sp.adfout0000664000175000017500000145621312106006175020667 0ustar noelnoel00000000000000 (INPUT FILE) title MoOCl4, sp bp86 with double zeta basis sets MAXMEMORYUSAGE 600MB fragments Mo Mo.t21 O O.t21 Cl Cl.t21 end charge 0 0 unrestricted atoms cartesian Mo 0.00000 0.00000 0.00000 O 0.00000 0.00000 1.69619 Cl -1.59632 -1.59159 -0.59213 Cl -1.59653 1.59164 -0.59132 Cl 1.59653 -1.59164 -0.59132 Cl 1.59632 1.59159 -0.59213 end scf :: iterations 150 :: converge 0.00000001 :: mixing 0.100000000 end ::occupation keeporbital=150 ::EPRINT :: ORBPOPER -300.0 300.0 ::END PRINT Core EPRINT ATOMPOP none BASPOP none FRAGPOP none END integration 5.0 XC GGA Becke Perdew END ::SOLVATION :: Solvent epsilon=78.8 radius=1.4 :: SurfaceType esurf :: DivisionLevel ND=4 min=0.5 Ofac=0.8 :: ChargeUpdate Method=conjugate-gradient corr :: SCF Variational :: C-Matrix POTENTIAL :: RADII :: Cu=1.72 :: Cl=1.70 :: SUBEND ::END ::geometry :: optimize :: converge E=0.0001 Grad=0.001 :: step rad=0.04 angle=8.0 :: iterations 60 :: frequencies ::end end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 15:52:36 MAXMEMORYUSAGE option has been removed in this version MoOCl4, sp bp86 with double zeta basis sets =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: VWN Gradient Corrections: Becke88 Perdew86 == Not Default == SPIN (restricted / unrestr.) Molecule: UNrestricted == Not Default == Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- Mo: file : Mo.t21 jobid: ADF 2007.01 RunTime: Oct29-2007 15:52:31 title: Molybdenum (DZ, 3d frozen) O: file : O.t21 jobid: ADF 2007.01 RunTime: Oct29-2007 15:52:33 title: Oxygen (DZ) Cl: file : Cl.t21 jobid: ADF 2007.01 RunTime: Oct29-2007 15:52:35 title: Chlorine (DZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** 3D Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 Mo 0.0000 0.0000 0.0000 42.00 14.00 97.9054 2 O 0.0000 0.0000 1.6962 8.00 8.00 15.9949 3 Cl -1.5963 -1.5916 -0.5921 17.00 17.00 34.9689 4 Cl -1.5965 1.5916 -0.5913 17.00 17.00 34.9689 5 Cl 1.5965 -1.5916 -0.5913 17.00 17.00 34.9689 6 Cl 1.5963 1.5916 -0.5921 17.00 17.00 34.9689 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 Mo 1 Mo 0.0000 0.0000 0.0000 2 O 2 O 0.0000 0.0000 1.6962 3 Cl 3 Cl -1.5963 -1.5916 -0.5921 4 Cl 4 Cl -1.5965 1.5916 -0.5913 5 Cl 5 Cl 1.5965 -1.5916 -0.5913 6 Cl 6 Cl 1.5963 1.5916 -0.5921 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.696 0.000 3) 2.331 3.212 0.000 4) 2.331 3.212 3.183 0.000 5) 2.331 3.212 3.193 4.509 0.000 6) 2.331 3.212 4.508 3.193 3.183 0.000 Min. Distance = 1.6962 Max. Distance = 4.5088 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2) Irreducible Representations, including subspecies ------------------------------------------------- A B Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 45 (Spin-A) + 45 (Spin-B) Net Charge: 0 (Nuclei minus Electrons) Spin polar: 0 (Spin_A minus Spin_B electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 105 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 55 Cartesian basis functions that participate in this irrep (total number = 102) : 1 2 3 6 9 15 10 11 13 16 17 36 37 20 23 40 29 35 24 25 27 30 31 33 41 42 43 44 47 50 51 105 52 106 53 107 54 108 55 109 56 110 59 113 62 116 65 119 68 122 57 58 111 112 60 61 114 115 63 64 117 118 66 67 120 121 69 87 70 88 71 89 72 90 73 91 74 92 77 95 80 98 83 101 86 104 75 76 93 94 78 79 96 97 81 82 99 100 84 85 102 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 10 2.000 -2.261 au Mo 1.00 1 S 1 ( -61.519 eV) 2 11 1.000 -0.152 au Mo 1.00 2 S 1 ( -4.126 eV) 3 12 -- 0.083 au Mo 1.00 3 S 1 ( 2.249 eV) 4 13 -- 1.956 au Mo 1.00 4 S 1 ( 53.224 eV) 5 14 2.000 -1.411 au Mo 1.00 1 P:z 1 ( -38.401 eV) 6 15 -- -0.030 au Mo 1.00 2 P:z 1 ( -0.821 eV) 7 16 -- 1.165 au Mo 1.00 3 P:z 1 ( 31.698 eV) 8 17 1.000 -0.158 au Mo 1.00 1 D:z2 1 ( -4.304 eV) 9 18 -- 0.330 au Mo 1.00 2 D:z2 1 ( 8.991 eV) 10 19 1.000 -0.158 au Mo 1.00 1 D:x2-y2 1 ( -4.304 eV) 11 20 -- 0.330 au Mo 1.00 2 D:x2-y2 1 ( 8.991 eV) 12 21 1.000 -0.158 au Mo 1.00 1 D:xy 1 ( -4.304 eV) 13 22 -- 0.330 au Mo 1.00 2 D:xy 1 ( 8.991 eV) 14 23 2.000 -18.950 au O 1.00 1 S 2 ( -515.656 eV) 15 24 2.000 -0.894 au O 1.00 2 S 2 ( -24.327 eV) 16 25 -- 0.854 au O 1.00 3 S 2 ( 23.229 eV) 17 26 -- 37.403 au O 1.00 4 S 2 ( 1017.789 eV) 18 27 1.333 -0.341 au O 1.00 1 P:z 2 ( -9.292 eV) 19 28 -- 0.818 au O 1.00 2 P:z 2 ( 22.261 eV) 20 29 2.000 -100.768 au Cl 0.71 1 S 3 ( -2742.024 eV) 0.71 1 S 6 21 30 2.000 -9.238 au Cl 0.71 2 S 3 ( -251.383 eV) 0.71 2 S 6 22 31 2.000 -0.761 au Cl 0.71 3 S 3 ( -20.709 eV) 0.71 3 S 6 23 32 -- 0.458 au Cl 0.71 4 S 3 ( 12.474 eV) 0.71 4 S 6 24 33 -- 7.660 au Cl 0.71 5 S 3 ( 208.434 eV) 0.71 5 S 6 25 34 -- 193.692 au Cl 0.71 6 S 3 ( 5270.625 eV) 0.71 6 S 6 26 35 2.000 -7.053 au Cl 0.71 1 P:x 3 ( -191.919 eV) -0.71 1 P:x 6 27 36 1.667 -0.323 au Cl 0.71 2 P:x 3 ( -8.777 eV) -0.71 2 P:x 6 28 37 -- 0.403 au Cl 0.71 3 P:x 3 ( 10.973 eV) -0.71 3 P:x 6 29 38 -- 12.782 au Cl 0.71 4 P:x 3 ( 347.827 eV) -0.71 4 P:x 6 30 39 2.000 -7.053 au Cl 0.71 1 P:y 3 ( -191.919 eV) -0.71 1 P:y 6 31 40 1.667 -0.323 au Cl 0.71 2 P:y 3 ( -8.777 eV) -0.71 2 P:y 6 32 41 -- 0.403 au Cl 0.71 3 P:y 3 ( 10.973 eV) -0.71 3 P:y 6 33 42 -- 12.782 au Cl 0.71 4 P:y 3 ( 347.827 eV) -0.71 4 P:y 6 34 43 2.000 -7.053 au Cl 0.71 1 P:z 3 ( -191.919 eV) 0.71 1 P:z 6 35 44 1.667 -0.323 au Cl 0.71 2 P:z 3 ( -8.777 eV) 0.71 2 P:z 6 36 45 -- 0.403 au Cl 0.71 3 P:z 3 ( 10.973 eV) 0.71 3 P:z 6 37 46 -- 12.782 au Cl 0.71 4 P:z 3 ( 347.827 eV) 0.71 4 P:z 6 38 47 2.000 -100.768 au Cl 0.71 1 S 4 ( -2742.024 eV) 0.71 1 S 5 39 48 2.000 -9.238 au Cl 0.71 2 S 4 ( -251.383 eV) 0.71 2 S 5 40 49 2.000 -0.761 au Cl 0.71 3 S 4 ( -20.709 eV) 0.71 3 S 5 41 50 -- 0.458 au Cl 0.71 4 S 4 ( 12.474 eV) 0.71 4 S 5 42 51 -- 7.660 au Cl 0.71 5 S 4 ( 208.434 eV) 0.71 5 S 5 43 52 -- 193.692 au Cl 0.71 6 S 4 ( 5270.625 eV) 0.71 6 S 5 44 53 2.000 -7.053 au Cl 0.71 1 P:x 4 ( -191.919 eV) -0.71 1 P:x 5 45 54 1.667 -0.323 au Cl 0.71 2 P:x 4 ( -8.777 eV) -0.71 2 P:x 5 46 55 -- 0.403 au Cl 0.71 3 P:x 4 ( 10.973 eV) -0.71 3 P:x 5 47 56 -- 12.782 au Cl 0.71 4 P:x 4 ( 347.827 eV) -0.71 4 P:x 5 48 57 2.000 -7.053 au Cl 0.71 1 P:y 4 ( -191.919 eV) -0.71 1 P:y 5 49 58 1.667 -0.323 au Cl 0.71 2 P:y 4 ( -8.777 eV) -0.71 2 P:y 5 50 59 -- 0.403 au Cl 0.71 3 P:y 4 ( 10.973 eV) -0.71 3 P:y 5 51 60 -- 12.782 au Cl 0.71 4 P:y 4 ( 347.827 eV) -0.71 4 P:y 5 52 61 2.000 -7.053 au Cl 0.71 1 P:z 4 ( -191.919 eV) 0.71 1 P:z 5 53 62 1.667 -0.323 au Cl 0.71 2 P:z 4 ( -8.777 eV) 0.71 2 P:z 5 54 63 -- 0.403 au Cl 0.71 3 P:z 4 ( 10.973 eV) 0.71 3 P:z 5 55 64 -- 12.782 au Cl 0.71 4 P:z 4 ( 347.827 eV) 0.71 4 P:z 5 === B === Nr. of SFOs : 50 Cartesian basis functions that participate in this irrep (total number = 92) : 4 5 7 8 12 14 18 19 21 22 38 39 26 28 32 34 45 46 48 49 51 105 52 106 53 107 54 108 55 109 56 110 59 113 62 116 65 119 68 122 57 58 111 112 60 61 114 115 63 64 117 118 66 67 120 121 69 87 70 88 71 89 72 90 73 91 74 92 77 95 80 98 83 101 86 104 75 76 93 94 78 79 96 97 81 82 99 100 84 85 102 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 7 2.000 -1.411 au Mo 1.00 1 P:x 1 ( -38.401 eV) 2 8 -- -0.030 au Mo 1.00 2 P:x 1 ( -0.821 eV) 3 9 -- 1.165 au Mo 1.00 3 P:x 1 ( 31.698 eV) 4 10 2.000 -1.411 au Mo 1.00 1 P:y 1 ( -38.401 eV) 5 11 -- -0.030 au Mo 1.00 2 P:y 1 ( -0.821 eV) 6 12 -- 1.165 au Mo 1.00 3 P:y 1 ( 31.698 eV) 7 13 1.000 -0.158 au Mo 1.00 1 D:xz 1 ( -4.304 eV) 8 14 -- 0.330 au Mo 1.00 2 D:xz 1 ( 8.991 eV) 9 15 1.000 -0.158 au Mo 1.00 1 D:yz 1 ( -4.304 eV) 10 16 -- 0.330 au Mo 1.00 2 D:yz 1 ( 8.991 eV) 11 17 1.333 -0.341 au O 1.00 1 P:x 2 ( -9.292 eV) 12 18 -- 0.818 au O 1.00 2 P:x 2 ( 22.261 eV) 13 19 1.333 -0.341 au O 1.00 1 P:y 2 ( -9.292 eV) 14 20 -- 0.818 au O 1.00 2 P:y 2 ( 22.261 eV) 15 21 2.000 -100.768 au Cl 0.71 1 S 3 ( -2742.024 eV) -0.71 1 S 6 16 22 2.000 -9.238 au Cl 0.71 2 S 3 ( -251.383 eV) -0.71 2 S 6 17 23 2.000 -0.761 au Cl 0.71 3 S 3 ( -20.709 eV) -0.71 3 S 6 18 24 -- 0.458 au Cl 0.71 4 S 3 ( 12.474 eV) -0.71 4 S 6 19 25 -- 7.660 au Cl 0.71 5 S 3 ( 208.434 eV) -0.71 5 S 6 20 26 -- 193.692 au Cl 0.71 6 S 3 ( 5270.625 eV) -0.71 6 S 6 21 27 2.000 -7.053 au Cl 0.71 1 P:x 3 ( -191.919 eV) 0.71 1 P:x 6 22 28 1.667 -0.323 au Cl 0.71 2 P:x 3 ( -8.777 eV) 0.71 2 P:x 6 23 29 -- 0.403 au Cl 0.71 3 P:x 3 ( 10.973 eV) 0.71 3 P:x 6 24 30 -- 12.782 au Cl 0.71 4 P:x 3 ( 347.827 eV) 0.71 4 P:x 6 25 31 2.000 -7.053 au Cl 0.71 1 P:y 3 ( -191.919 eV) 0.71 1 P:y 6 26 32 1.667 -0.323 au Cl 0.71 2 P:y 3 ( -8.777 eV) 0.71 2 P:y 6 27 33 -- 0.403 au Cl 0.71 3 P:y 3 ( 10.973 eV) 0.71 3 P:y 6 28 34 -- 12.782 au Cl 0.71 4 P:y 3 ( 347.827 eV) 0.71 4 P:y 6 29 35 2.000 -7.053 au Cl 0.71 1 P:z 3 ( -191.919 eV) -0.71 1 P:z 6 30 36 1.667 -0.323 au Cl 0.71 2 P:z 3 ( -8.777 eV) -0.71 2 P:z 6 31 37 -- 0.403 au Cl 0.71 3 P:z 3 ( 10.973 eV) -0.71 3 P:z 6 32 38 -- 12.782 au Cl 0.71 4 P:z 3 ( 347.827 eV) -0.71 4 P:z 6 33 39 2.000 -100.768 au Cl 0.71 1 S 4 ( -2742.024 eV) -0.71 1 S 5 34 40 2.000 -9.238 au Cl 0.71 2 S 4 ( -251.383 eV) -0.71 2 S 5 35 41 2.000 -0.761 au Cl 0.71 3 S 4 ( -20.709 eV) -0.71 3 S 5 36 42 -- 0.458 au Cl 0.71 4 S 4 ( 12.474 eV) -0.71 4 S 5 37 43 -- 7.660 au Cl 0.71 5 S 4 ( 208.434 eV) -0.71 5 S 5 38 44 -- 193.692 au Cl 0.71 6 S 4 ( 5270.625 eV) -0.71 6 S 5 39 45 2.000 -7.053 au Cl 0.71 1 P:x 4 ( -191.919 eV) 0.71 1 P:x 5 40 46 1.667 -0.323 au Cl 0.71 2 P:x 4 ( -8.777 eV) 0.71 2 P:x 5 41 47 -- 0.403 au Cl 0.71 3 P:x 4 ( 10.973 eV) 0.71 3 P:x 5 42 48 -- 12.782 au Cl 0.71 4 P:x 4 ( 347.827 eV) 0.71 4 P:x 5 43 49 2.000 -7.053 au Cl 0.71 1 P:y 4 ( -191.919 eV) 0.71 1 P:y 5 44 50 1.667 -0.323 au Cl 0.71 2 P:y 4 ( -8.777 eV) 0.71 2 P:y 5 45 51 -- 0.403 au Cl 0.71 3 P:y 4 ( 10.973 eV) 0.71 3 P:y 5 46 52 -- 12.782 au Cl 0.71 4 P:y 4 ( 347.827 eV) 0.71 4 P:y 5 47 53 2.000 -7.053 au Cl 0.71 1 P:z 4 ( -191.919 eV) -0.71 1 P:z 5 48 54 1.667 -0.323 au Cl 0.71 2 P:z 4 ( -8.777 eV) -0.71 2 P:z 5 49 55 -- 0.403 au Cl 0.71 3 P:z 4 ( 10.973 eV) -0.71 3 P:z 5 50 56 -- 12.782 au Cl 0.71 4 P:z 4 ( 347.827 eV) -0.71 4 P:z 5 ================================ (Slater-type) F U N C T I O N S *** (Basis, Frozen Core, Fit) *** ================================ Atom Type 1 (Mo) ============== Valence Basis Sets: 15 ----------------------- 1 S 28.300000 2 S 16.400000 3 S 8.800000 2 P 18.950000 3 P 8.700000 3 D 10.750000 4 S 3.250000 4 S 4.850000 4 P 2.650000 4 P 4.350000 4 D 1.300000 4 D 3.050000 5 S 1.000000 5 S 1.800000 5 P 1.360000 Frozen Core Expansion Sets: 22 ------------------------------- 1 S 39.600000 1 S 48.950000 2 S 17.100000 3 S 5.350000 3 S 8.700000 4 S 3.200000 4 S 4.950000 5 S 0.850000 5 S 1.350000 5 S 2.200000 2 P 16.300000 2 P 23.600000 3 P 7.000000 3 P 10.050000 4 P 2.350000 4 P 3.400000 4 P 5.000000 3 D 6.500000 3 D 11.850000 4 D 1.050000 4 D 2.050000 4 D 3.900000 Frozen Core Shells ------------------ S: 3 P: 2 D: 1 Frozen Core Expansion Coefficients ---------------------------------- 1 S: 8.02082935E-01 2.00524909E-01 2.05712409E-04 7.30531332E-04 -4.07439218E-04 2.23379710E-04 -6.13095027E-04 -1.53131207E-05 4.41221519E-05 -8.96759839E-05 2 S: -6.65221838E-01 2.37373643E-01 1.11745473E+00 -1.86513455E-02 9.48649471E-03 -7.35554323E-03 1.75143358E-02 5.98634756E-04 -1.67623560E-03 3.23733022E-03 3 S: 3.63572685E-01 -1.60934600E-01 -6.28025085E-01 1.56107509E-01 1.05799107E+00 3.68008219E-02 -9.10484147E-02 -3.41025218E-03 9.35690549E-03 -1.73593309E-02 2 P: 6.78865741E-01 3.39780620E-01 -1.16657007E-03 5.34947332E-04 5.09263630E-04 -1.35676108E-03 1.60470810E-03 3 P: -3.95612279E-01 -1.07793188E-01 5.14563406E-01 6.46213108E-01 1.56879522E-04 4.10977953E-04 -1.36816795E-03 3 D: 5.89776435E-01 4.86206229E-01 -2.39972914E-03 6.48346138E-03 -6.98817841E-03 Nr. of Electrons in the Core : 28.0 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 57.900000 2 S 56.840000 3 S 51.070000 4 S 44.570000 5 S 38.470000 5 S 27.530000 6 S 23.670000 6 S 17.400000 7 S 14.950000 7 S 11.230000 7 S 8.430000 8 S 7.250000 8 S 5.540000 8 S 4.230000 9 S 3.650000 9 S 2.830000 9 S 2.190000 9 S 1.700000 2 P 47.950000 3 P 35.820000 4 P 26.680000 5 P 20.000000 6 P 15.120000 7 P 11.530000 7 P 7.710000 8 P 5.940000 8 P 4.070000 9 P 3.160000 9 P 2.210000 3 D 39.700000 4 D 30.020000 5 D 22.810000 6 D 17.460000 7 D 13.470000 7 D 9.110000 8 D 7.090000 8 D 4.910000 9 D 3.850000 9 D 2.720000 4 F 29.750000 5 F 19.710000 6 F 13.310000 7 F 9.150000 7 F 5.530000 8 F 3.860000 8 F 2.410000 5 G 21.500000 5 G 12.130000 6 G 8.320000 6 G 4.920000 7 G 3.430000 7 G 2.100000 Atom Type 2 (O) ============== Valence Basis Sets: 6 ----------------------- 1 S 9.800000 1 S 6.800000 2 S 1.700000 2 S 2.820000 2 P 3.060000 2 P 1.300000 Frozen Core Expansion Sets: 0 ------------------------------- Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 19.600000 2 S 22.600000 2 S 15.680000 2 S 10.890000 2 S 7.560000 3 S 7.690000 3 S 5.650000 3 S 4.150000 3 S 3.050000 3 S 2.240000 2 P 12.860000 2 P 7.680000 3 P 6.780000 3 P 4.390000 3 P 2.840000 3 D 8.800000 3 D 5.580000 3 D 3.530000 3 D 2.240000 4 F 6.200000 4 F 3.700000 5 G 4.500000 Atom Type 3 (Cl) ============== Valence Basis Sets: 10 ----------------------- 1 S 20.300000 1 S 15.250000 2 S 6.250000 2 S 4.450000 3 S 2.850000 3 S 1.750000 2 P 8.850000 2 P 5.050000 3 P 2.500000 3 P 1.300000 Frozen Core Expansion Sets: 0 ------------------------------- Charge Fitting Sets (for the computation of the Coulomb Potential): 30 ----------------------------------------------------------------------- 1 S 40.600000 1 S 24.830000 2 S 28.080000 2 S 19.200000 3 S 19.250000 3 S 13.970000 3 S 10.130000 4 S 9.710000 4 S 7.320000 4 S 5.510000 5 S 5.170000 5 S 4.000000 5 S 3.100000 5 S 2.400000 2 P 29.150000 3 P 21.740000 4 P 16.160000 4 P 9.600000 5 P 7.180000 5 P 4.480000 5 P 2.800000 3 D 21.950000 4 D 15.750000 4 D 9.040000 5 D 6.550000 5 D 3.960000 5 D 2.400000 4 F 5.000000 4 F 3.000000 5 G 3.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Mo 1 --------------------------------------------------------------------------- Core 0 0 0 0 28.300 1 Core 0 0 0 1 16.400 2 Core 0 0 0 2 8.800 3 Core 1 0 0 0 18.950 4 Core 0 1 0 0 18.950 5 Core 0 0 1 0 18.950 6 Core 1 0 0 1 8.700 7 Core 0 1 0 1 8.700 8 Core 0 0 1 1 8.700 9 Core 2 0 0 0 10.750 10 Core 1 1 0 0 10.750 11 Core 1 0 1 0 10.750 12 Core 0 2 0 0 10.750 13 Core 0 1 1 0 10.750 14 Core 0 0 2 0 10.750 15 0 0 0 3 3.250 16 0 0 0 3 4.850 17 1 0 0 2 2.650 18 0 1 0 2 2.650 19 0 0 1 2 2.650 20 1 0 0 2 4.350 21 0 1 0 2 4.350 22 0 0 1 2 4.350 23 2 0 0 1 1.300 24 1 1 0 1 1.300 25 1 0 1 1 1.300 26 0 2 0 1 1.300 27 0 1 1 1 1.300 28 0 0 2 1 1.300 29 2 0 0 1 3.050 30 1 1 0 1 3.050 31 1 0 1 1 3.050 32 0 2 0 1 3.050 33 0 1 1 1 3.050 34 0 0 2 1 3.050 35 0 0 0 4 1.000 36 0 0 0 4 1.800 37 1 0 0 3 1.360 38 0 1 0 3 1.360 39 0 0 1 3 1.360 40 O 2 --------------------------------------------------------------------------- 0 0 0 0 9.800 41 0 0 0 0 6.800 42 0 0 0 1 1.700 43 0 0 0 1 2.820 44 1 0 0 0 3.060 45 0 1 0 0 3.060 46 0 0 1 0 3.060 47 1 0 0 0 1.300 48 0 1 0 0 1.300 49 0 0 1 0 1.300 50 Cl 3 4 5 6 --------------------------------------------------------------------------- 0 0 0 0 20.300 51 69 87 105 0 0 0 0 15.250 52 70 88 106 0 0 0 1 6.250 53 71 89 107 0 0 0 1 4.450 54 72 90 108 0 0 0 2 2.850 55 73 91 109 0 0 0 2 1.750 56 74 92 110 1 0 0 0 8.850 57 75 93 111 0 1 0 0 8.850 58 76 94 112 0 0 1 0 8.850 59 77 95 113 1 0 0 0 5.050 60 78 96 114 0 1 0 0 5.050 61 79 97 115 0 0 1 0 5.050 62 80 98 116 1 0 0 1 2.500 63 81 99 117 0 1 0 1 2.500 64 82 100 118 0 0 1 1 2.500 65 83 101 119 1 0 0 1 1.300 66 84 102 120 0 1 0 1 1.300 67 85 103 121 0 0 1 1 1.300 68 86 104 122 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 5.0000000000 ------- Initial precision: 5.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-06 ------------------ Fit functions: 0.1000000000E-06 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-08 Overlap cut-off criterion AO matrix elements: 0.1000000000E-06 Cut-offs for Coulomb potential and fitted density:0.1000000000E-08 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-08 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 4713 7503 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 5.00 Symmetry used in the points section: C(2) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 3954 Points in the Atomic Polyhedra 21752 Points in the Outer Region 6727 ---------------------------------------------------- Total 32433 Sum of Weights 116956.318522 Total nr. of points: 32433 Nr. of blocks: 254 Block length: 128 Nr. of dummy points: 79 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 27.99999987096054 Relative Error: -4.609E-09 ===== S C F ===== CYCLE 1 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...33 ( 1.00 -0.9782) ( 1.00 -0.8063) ( 1.00 -0.7902) ( 1.00 -0.4647) ( 1.00 -0.4046) ( 1.00 -0.3982) ( 1.00 -0.3954) ( 1.00 -0.3620) ( 1.00 -0.3343) ( 1.00 -0.3145) ( 0.00 -0.1658) ( 0.00 -0.0751) ( 0.00 -0.0668) ( 0.00 -0.0237) ( 0.00 0.0975) ( 0.00 0.1607) ( 0.00 0.3118) ( 0.00 0.3165) ( 0.00 0.3503) ( 0.00 0.4462) B :13...32 ( 1.00 -0.7899) ( 1.00 -0.7897) ( 1.00 -0.4572) ( 1.00 -0.4572) ( 1.00 -0.3784) ( 1.00 -0.3781) ( 1.00 -0.3474) ( 1.00 -0.3472) ( 1.00 -0.3342) ( 1.00 -0.3336) ( 0.00 -0.1235) ( 0.00 -0.1235) ( 0.00 0.0956) ( 0.00 0.0960) ( 0.00 0.3427) ( 0.00 0.3428) ( 0.00 0.4209) ( 0.00 0.4211) ( 0.00 0.4922) ( 0.00 0.4930) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...33 ( 1.00 -0.9782) ( 1.00 -0.8063) ( 1.00 -0.7902) ( 1.00 -0.4647) ( 1.00 -0.4046) ( 1.00 -0.3982) ( 1.00 -0.3954) ( 1.00 -0.3620) ( 1.00 -0.3343) ( 1.00 -0.3145) ( 0.00 -0.1658) ( 0.00 -0.0751) ( 0.00 -0.0668) ( 0.00 -0.0237) ( 0.00 0.0975) ( 0.00 0.1607) ( 0.00 0.3118) ( 0.00 0.3165) ( 0.00 0.3503) ( 0.00 0.4462) B :13...32 ( 1.00 -0.7899) ( 1.00 -0.7897) ( 1.00 -0.4572) ( 1.00 -0.4572) ( 1.00 -0.3784) ( 1.00 -0.3781) ( 1.00 -0.3474) ( 1.00 -0.3472) ( 1.00 -0.3342) ( 1.00 -0.3336) ( 0.00 -0.1235) ( 0.00 -0.1235) ( 0.00 0.0956) ( 0.00 0.0960) ( 0.00 0.3427) ( 0.00 0.3428) ( 0.00 0.4209) ( 0.00 0.4211) ( 0.00 0.4922) ( 0.00 0.4930) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 2 d-Pmat mean: 0.25E-01 imax= 34: 0.18E+00 d-Pmat mean: 0.25E-01 imax= 34: 0.18E+00 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9397) ( 1.00 -0.8188) ( 1.00 -0.8007) ( 1.00 -0.4622) ( 1.00 -0.4469) ( 1.00 -0.4316) ( 1.00 -0.4156) ( 1.00 -0.3667) ( 1.00 -0.3368) ( 1.00 -0.3150) ( 0.00 -0.2825) B :13...23 ( 1.00 -0.7989) ( 1.00 -0.7986) ( 1.00 -0.4561) ( 1.00 -0.4559) ( 1.00 -0.3868) ( 1.00 -0.3865) ( 1.00 -0.3460) ( 1.00 -0.3458) ( 1.00 -0.3366) ( 1.00 -0.3361) ( 0.00 -0.2192) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9397) ( 1.00 -0.8188) ( 1.00 -0.8007) ( 1.00 -0.4622) ( 1.00 -0.4469) ( 1.00 -0.4316) ( 1.00 -0.4156) ( 1.00 -0.3667) ( 1.00 -0.3368) ( 1.00 -0.3150) ( 0.00 -0.2825) B :13...23 ( 1.00 -0.7989) ( 1.00 -0.7986) ( 1.00 -0.4561) ( 1.00 -0.4559) ( 1.00 -0.3868) ( 1.00 -0.3865) ( 1.00 -0.3460) ( 1.00 -0.3458) ( 1.00 -0.3366) ( 1.00 -0.3361) ( 0.00 -0.2192) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 3 d-Pmat mean: 0.24E-01 imax= 33: 0.36E+00 d-Pmat mean: 0.24E-01 imax= 33: 0.36E+00 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -1.0213) ( 1.00 -0.8075) ( 1.00 -0.7888) ( 1.00 -0.5154) ( 1.00 -0.4566) ( 1.00 -0.4463) ( 1.00 -0.4175) ( 1.00 -0.3586) ( 1.00 -0.3177) ( 1.00 -0.2959) ( 0.00 -0.2958) B :13...23 ( 1.00 -0.7846) ( 1.00 -0.7843) ( 1.00 -0.5110) ( 1.00 -0.5110) ( 1.00 -0.3895) ( 1.00 -0.3893) ( 1.00 -0.3382) ( 1.00 -0.3380) ( 1.00 -0.3233) ( 1.00 -0.3227) ( 0.00 -0.2574) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -1.0213) ( 1.00 -0.8075) ( 1.00 -0.7888) ( 1.00 -0.5154) ( 1.00 -0.4566) ( 1.00 -0.4463) ( 1.00 -0.4175) ( 1.00 -0.3586) ( 1.00 -0.3177) ( 1.00 -0.2959) ( 0.00 -0.2958) B :13...23 ( 1.00 -0.7846) ( 1.00 -0.7843) ( 1.00 -0.5110) ( 1.00 -0.5110) ( 1.00 -0.3895) ( 1.00 -0.3893) ( 1.00 -0.3382) ( 1.00 -0.3380) ( 1.00 -0.3233) ( 1.00 -0.3227) ( 0.00 -0.2574) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 4 d-Pmat mean: 0.19E-01 imax= 33: -0.34E+00 d-Pmat mean: 0.19E-01 imax= 33: -0.34E+00 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9671) ( 1.00 -0.8118) ( 1.00 -0.7930) ( 1.00 -0.4729) ( 1.00 -0.4451) ( 1.00 -0.4320) ( 1.00 -0.4134) ( 1.00 -0.3592) ( 1.00 -0.3245) ( 1.00 -0.3037) ( 0.00 -0.2823) B :13...23 ( 1.00 -0.7909) ( 1.00 -0.7893) ( 1.00 -0.4713) ( 1.00 -0.4710) ( 1.00 -0.3840) ( 1.00 -0.3832) ( 1.00 -0.3382) ( 1.00 -0.3370) ( 1.00 -0.3287) ( 1.00 -0.3276) ( 0.00 -0.2294) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9671) ( 1.00 -0.8118) ( 1.00 -0.7930) ( 1.00 -0.4729) ( 1.00 -0.4451) ( 1.00 -0.4320) ( 1.00 -0.4134) ( 1.00 -0.3592) ( 1.00 -0.3245) ( 1.00 -0.3037) ( 0.00 -0.2823) B :13...23 ( 1.00 -0.7909) ( 1.00 -0.7893) ( 1.00 -0.4713) ( 1.00 -0.4710) ( 1.00 -0.3840) ( 1.00 -0.3832) ( 1.00 -0.3382) ( 1.00 -0.3370) ( 1.00 -0.3287) ( 1.00 -0.3276) ( 0.00 -0.2294) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 5 d-Pmat mean: 0.28E-02 imax= 100: 0.20E-01 d-Pmat mean: 0.28E-02 imax= 100: 0.20E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9532) ( 1.00 -0.8144) ( 1.00 -0.7951) ( 1.00 -0.4647) ( 1.00 -0.4451) ( 1.00 -0.4308) ( 1.00 -0.4132) ( 1.00 -0.3603) ( 1.00 -0.3274) ( 1.00 -0.3068) ( 0.00 -0.2809) B :13...23 ( 1.00 -0.7957) ( 1.00 -0.7899) ( 1.00 -0.4630) ( 1.00 -0.4622) ( 1.00 -0.3852) ( 1.00 -0.3826) ( 1.00 -0.3410) ( 1.00 -0.3371) ( 1.00 -0.3314) ( 1.00 -0.3285) ( 0.00 -0.2236) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9532) ( 1.00 -0.8144) ( 1.00 -0.7951) ( 1.00 -0.4647) ( 1.00 -0.4451) ( 1.00 -0.4308) ( 1.00 -0.4132) ( 1.00 -0.3603) ( 1.00 -0.3274) ( 1.00 -0.3068) ( 0.00 -0.2809) B :13...23 ( 1.00 -0.7957) ( 1.00 -0.7899) ( 1.00 -0.4630) ( 1.00 -0.4622) ( 1.00 -0.3852) ( 1.00 -0.3826) ( 1.00 -0.3410) ( 1.00 -0.3371) ( 1.00 -0.3314) ( 1.00 -0.3285) ( 0.00 -0.2236) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 6 d-Pmat mean: 0.15E-02 imax= 118: 0.12E-01 d-Pmat mean: 0.15E-02 imax= 118: 0.12E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8139) ( 1.00 -0.7954) ( 1.00 -0.4644) ( 1.00 -0.4447) ( 1.00 -0.4304) ( 1.00 -0.4133) ( 1.00 -0.3601) ( 1.00 -0.3276) ( 1.00 -0.3067) ( 0.00 -0.2806) B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7922) ( 1.00 -0.4623) ( 1.00 -0.4621) ( 1.00 -0.3840) ( 1.00 -0.3835) ( 1.00 -0.3393) ( 1.00 -0.3385) ( 1.00 -0.3305) ( 1.00 -0.3298) ( 0.00 -0.2227) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8139) ( 1.00 -0.7954) ( 1.00 -0.4644) ( 1.00 -0.4447) ( 1.00 -0.4304) ( 1.00 -0.4133) ( 1.00 -0.3601) ( 1.00 -0.3276) ( 1.00 -0.3067) ( 0.00 -0.2806) B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7922) ( 1.00 -0.4623) ( 1.00 -0.4621) ( 1.00 -0.3840) ( 1.00 -0.3835) ( 1.00 -0.3393) ( 1.00 -0.3385) ( 1.00 -0.3305) ( 1.00 -0.3298) ( 0.00 -0.2227) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 7 d-Pmat mean: 0.14E-02 imax= 33: -0.10E-01 d-Pmat mean: 0.14E-02 imax= 33: -0.10E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8132) ( 1.00 -0.7947) ( 1.00 -0.4634) ( 1.00 -0.4423) ( 1.00 -0.4278) ( 1.00 -0.4128) ( 1.00 -0.3598) ( 1.00 -0.3274) ( 1.00 -0.3069) ( 0.00 -0.2772) B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7912) ( 1.00 -0.4604) ( 1.00 -0.4602) ( 1.00 -0.3839) ( 1.00 -0.3830) ( 1.00 -0.3396) ( 1.00 -0.3382) ( 1.00 -0.3307) ( 1.00 -0.3296) ( 0.00 -0.2201) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8132) ( 1.00 -0.7947) ( 1.00 -0.4634) ( 1.00 -0.4423) ( 1.00 -0.4278) ( 1.00 -0.4128) ( 1.00 -0.3598) ( 1.00 -0.3274) ( 1.00 -0.3069) ( 0.00 -0.2772) B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7912) ( 1.00 -0.4604) ( 1.00 -0.4602) ( 1.00 -0.3839) ( 1.00 -0.3830) ( 1.00 -0.3396) ( 1.00 -0.3382) ( 1.00 -0.3307) ( 1.00 -0.3296) ( 0.00 -0.2201) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 8 d-Pmat mean: 0.24E-02 imax= 33: -0.18E-01 d-Pmat mean: 0.24E-02 imax= 33: -0.18E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8142) ( 1.00 -0.7959) ( 1.00 -0.4609) ( 1.00 -0.4399) ( 1.00 -0.4251) ( 1.00 -0.4135) ( 1.00 -0.3609) ( 1.00 -0.3293) ( 1.00 -0.3088) ( 0.00 -0.2723) B :13...23 ( 1.00 -0.7938) ( 1.00 -0.7935) ( 1.00 -0.4572) ( 1.00 -0.4571) ( 1.00 -0.3845) ( 1.00 -0.3843) ( 1.00 -0.3406) ( 1.00 -0.3404) ( 1.00 -0.3321) ( 1.00 -0.3315) ( 0.00 -0.2149) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8142) ( 1.00 -0.7959) ( 1.00 -0.4609) ( 1.00 -0.4399) ( 1.00 -0.4251) ( 1.00 -0.4135) ( 1.00 -0.3609) ( 1.00 -0.3293) ( 1.00 -0.3088) ( 0.00 -0.2723) B :13...23 ( 1.00 -0.7938) ( 1.00 -0.7935) ( 1.00 -0.4572) ( 1.00 -0.4571) ( 1.00 -0.3845) ( 1.00 -0.3843) ( 1.00 -0.3406) ( 1.00 -0.3404) ( 1.00 -0.3321) ( 1.00 -0.3315) ( 0.00 -0.2149) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 9 d-Pmat mean: 0.46E-03 imax= 34: -0.36E-02 d-Pmat mean: 0.46E-03 imax= 34: -0.36E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8128) ( 1.00 -0.7946) ( 1.00 -0.4601) ( 1.00 -0.4382) ( 1.00 -0.4235) ( 1.00 -0.4126) ( 1.00 -0.3600) ( 1.00 -0.3282) ( 1.00 -0.3077) ( 0.00 -0.2701) B :13...23 ( 1.00 -0.7925) ( 1.00 -0.7922) ( 1.00 -0.4562) ( 1.00 -0.4561) ( 1.00 -0.3836) ( 1.00 -0.3833) ( 1.00 -0.3397) ( 1.00 -0.3394) ( 1.00 -0.3311) ( 1.00 -0.3305) ( 0.00 -0.2131) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8128) ( 1.00 -0.7946) ( 1.00 -0.4601) ( 1.00 -0.4382) ( 1.00 -0.4235) ( 1.00 -0.4126) ( 1.00 -0.3600) ( 1.00 -0.3282) ( 1.00 -0.3077) ( 0.00 -0.2701) B :13...23 ( 1.00 -0.7925) ( 1.00 -0.7922) ( 1.00 -0.4562) ( 1.00 -0.4561) ( 1.00 -0.3836) ( 1.00 -0.3833) ( 1.00 -0.3397) ( 1.00 -0.3394) ( 1.00 -0.3311) ( 1.00 -0.3305) ( 0.00 -0.2131) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 10 d-Pmat mean: 0.94E-04 imax= 33: 0.67E-03 d-Pmat mean: 0.94E-04 imax= 33: 0.67E-03 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7924) ( 1.00 -0.4567) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3396) ( 1.00 -0.3312) ( 1.00 -0.3307) ( 0.00 -0.2136) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7924) ( 1.00 -0.4567) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3396) ( 1.00 -0.3312) ( 1.00 -0.3307) ( 0.00 -0.2136) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 11 d-Pmat mean: 0.17E-04 imax= 100: 0.12E-03 d-Pmat mean: 0.17E-04 imax= 100: 0.12E-03 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 12 d-Pmat mean: 0.37E-05 imax= 118: 0.26E-04 d-Pmat mean: 0.37E-05 imax= 118: 0.26E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 13 d-Pmat mean: 0.73E-06 imax= 100: -0.53E-05 d-Pmat mean: 0.73E-06 imax= 100: -0.53E-05 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 14 d-Pmat mean: 0.78E-07 imax= 48: -0.55E-06 d-Pmat mean: 0.78E-07 imax= 48: -0.55E-06 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) Spin polar: 0 (Spin_A minus Spin_B electrons) CYCLE 15 d-Pmat mean: 0.24E-07 imax= 118: -0.16E-06 d-Pmat mean: 0.24E-07 imax= 118: -0.16E-06 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) Spin polar: 0 (Spin_A minus Spin_B electrons) SCF CONVERGED CYCLE 16 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky ***** SPIN 1 ***** Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 14 1.000 -0.95295248011419E+00 -25.931 -5.85E-07 15 1.000 -0.81308869795680E+00 -22.125 3.40E-08 16 1.000 -0.79482997278943E+00 -21.628 4.97E-08 17 1.000 -0.46047808807384E+00 -12.530 -3.58E-07 18 1.000 -0.43849501596132E+00 -11.932 7.30E-08 19 1.000 -0.42379741432696E+00 -11.532 1.96E-08 20 1.000 -0.41282719865216E+00 -11.234 -5.13E-08 21 1.000 -0.36017240138382E+00 -9.801 -5.61E-09 22 1.000 -0.32841679746920E+00 -8.937 7.95E-08 23 1.000 -0.30790334012232E+00 -8.378 6.84E-08 24 0.000 -0.27052991346899E+00 -7.361 25 0.000 -0.16612078595770E+00 -4.520 26 0.000 -0.15093943744937E+00 -4.107 27 0.000 -0.32020852565255E-01 -0.871 28 0.000 0.65220884820701E-01 1.775 29 0.000 0.12535455666548E+00 3.411 30 0.000 0.28522330169085E+00 7.761 31 0.000 0.30147605469419E+00 8.204 32 0.000 0.32851863256173E+00 8.939 33 0.000 0.39821125279625E+00 10.836 B 13 1.000 -0.79272790650703E+00 -21.571 5.38E-08 14 1.000 -0.79247028265534E+00 -21.564 5.10E-08 15 1.000 -0.45661791727813E+00 -12.425 -3.37E-07 16 1.000 -0.45649770777476E+00 -12.422 -3.36E-07 17 1.000 -0.38380656451523E+00 -10.444 -2.55E-08 18 1.000 -0.38356223886558E+00 -10.437 -2.55E-08 19 1.000 -0.33983435646491E+00 -9.247 5.53E-09 20 1.000 -0.33965511787556E+00 -9.242 3.48E-09 21 1.000 -0.33125247954546E+00 -9.014 2.71E-08 22 1.000 -0.33070844858167E+00 -8.999 3.31E-08 23 0.000 -0.21361817382990E+00 -5.813 24 0.000 -0.21357178415703E+00 -5.812 25 0.000 0.83497592494301E-01 2.272 26 0.000 0.84010279991958E-01 2.286 27 0.000 0.31344809533139E+00 8.529 28 0.000 0.31366075324072E+00 8.535 29 0.000 0.42208598805893E+00 11.486 30 0.000 0.42232619969782E+00 11.492 31 0.000 0.49355721181481E+00 13.430 32 0.000 0.49434275909921E+00 13.452 HOMO : 23 A -0.30790334012232E+00 LUMO : 24 A -0.27052991346899E+00 ***** SPIN 2 ***** Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 14 1.000 -0.95295248011419E+00 -25.931 -5.85E-07 15 1.000 -0.81308869795680E+00 -22.125 3.40E-08 16 1.000 -0.79482997278943E+00 -21.628 4.97E-08 17 1.000 -0.46047808807384E+00 -12.530 -3.58E-07 18 1.000 -0.43849501596132E+00 -11.932 7.30E-08 19 1.000 -0.42379741432696E+00 -11.532 1.96E-08 20 1.000 -0.41282719865216E+00 -11.234 -5.13E-08 21 1.000 -0.36017240138382E+00 -9.801 -5.61E-09 22 1.000 -0.32841679746920E+00 -8.937 7.95E-08 23 1.000 -0.30790334012232E+00 -8.378 6.84E-08 24 0.000 -0.27052991346899E+00 -7.361 25 0.000 -0.16612078595770E+00 -4.520 26 0.000 -0.15093943744937E+00 -4.107 27 0.000 -0.32020852565255E-01 -0.871 28 0.000 0.65220884820701E-01 1.775 29 0.000 0.12535455666548E+00 3.411 30 0.000 0.28522330169085E+00 7.761 31 0.000 0.30147605469419E+00 8.204 32 0.000 0.32851863256173E+00 8.939 33 0.000 0.39821125279625E+00 10.836 B 13 1.000 -0.79272790650703E+00 -21.571 5.38E-08 14 1.000 -0.79247028265534E+00 -21.564 5.10E-08 15 1.000 -0.45661791727813E+00 -12.425 -3.37E-07 16 1.000 -0.45649770777476E+00 -12.422 -3.36E-07 17 1.000 -0.38380656451523E+00 -10.444 -2.55E-08 18 1.000 -0.38356223886558E+00 -10.437 -2.55E-08 19 1.000 -0.33983435646491E+00 -9.247 5.53E-09 20 1.000 -0.33965511787556E+00 -9.242 3.48E-09 21 1.000 -0.33125247954546E+00 -9.014 2.71E-08 22 1.000 -0.33070844858167E+00 -8.999 3.31E-08 23 0.000 -0.21361817382990E+00 -5.813 24 0.000 -0.21357178415703E+00 -5.812 25 0.000 0.83497592494301E-01 2.272 26 0.000 0.84010279991958E-01 2.286 27 0.000 0.31344809533139E+00 8.529 28 0.000 0.31366075324072E+00 8.535 29 0.000 0.42208598805893E+00 11.486 30 0.000 0.42232619969782E+00 11.492 31 0.000 0.49355721181481E+00 13.430 32 0.000 0.49434275909921E+00 13.452 HOMO : 23 A -0.30790334012232E+00 LUMO : 24 A -0.27052991346899E+00 Orbital Energies, all Irreps, both Spins ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B 1 A 1.00 -0.10076304288569E+03 -2741.9019 B 1 B 1.00 -0.10076304288569E+03 -2741.9019 B 2 A 1.00 -0.10076304278945E+03 -2741.9019 B 2 B 1.00 -0.10076304278945E+03 -2741.9019 A 1 A 1.00 -0.10076304278793E+03 -2741.9019 A 1 B 1.00 -0.10076304278793E+03 -2741.9019 A 2 A 1.00 -0.10076304268932E+03 -2741.9019 A 2 B 1.00 -0.10076304268932E+03 -2741.9019 A 3 A 1.00 -0.18935438947057E+02 -515.2595 A 3 B 1.00 -0.18935438947057E+02 -515.2595 B 3 A 1.00 -0.92389709717250E+01 -251.4052 B 3 B 1.00 -0.92389709717250E+01 -251.4052 B 4 A 1.00 -0.92389703428954E+01 -251.4052 B 4 B 1.00 -0.92389703428954E+01 -251.4052 A 4 A 1.00 -0.92389702894279E+01 -251.4052 A 4 B 1.00 -0.92389702894279E+01 -251.4052 A 5 A 1.00 -0.92389693090447E+01 -251.4051 A 5 B 1.00 -0.92389693090447E+01 -251.4051 A 6 A 1.00 -0.70569454596504E+01 -192.0293 A 6 B 1.00 -0.70569454596504E+01 -192.0293 A 7 A 1.00 -0.70569437983197E+01 -192.0292 A 7 B 1.00 -0.70569437983197E+01 -192.0292 B 5 A 1.00 -0.70569436703756E+01 -192.0292 B 5 B 1.00 -0.70569436703756E+01 -192.0292 B 6 A 1.00 -0.70569425863445E+01 -192.0292 B 6 B 1.00 -0.70569425863445E+01 -192.0292 A 8 A 1.00 -0.70511412547074E+01 -191.8713 A 8 B 1.00 -0.70511412547074E+01 -191.8713 B 7 A 1.00 -0.70511394626423E+01 -191.8713 B 7 B 1.00 -0.70511394626423E+01 -191.8713 B 8 A 1.00 -0.70511366420236E+01 -191.8712 B 8 B 1.00 -0.70511366420236E+01 -191.8712 A 9 A 1.00 -0.70511351757224E+01 -191.8712 A 9 B 1.00 -0.70511351757224E+01 -191.8712 A 10 A 1.00 -0.70504109648073E+01 -191.8514 A 10 B 1.00 -0.70504109648073E+01 -191.8514 A 11 A 1.00 -0.70504104570944E+01 -191.8514 A 11 B 1.00 -0.70504104570944E+01 -191.8514 B 9 A 1.00 -0.70504101410982E+01 -191.8514 B 9 B 1.00 -0.70504101410982E+01 -191.8514 B 10 A 1.00 -0.70504100133790E+01 -191.8514 B 10 B 1.00 -0.70504100133790E+01 -191.8514 A 12 A 1.00 -0.24695752388875E+01 -67.2006 A 12 B 1.00 -0.24695752388875E+01 -67.2006 A 13 A 1.00 -0.16378805502488E+01 -44.5690 A 13 B 1.00 -0.16378805502488E+01 -44.5690 B 11 A 1.00 -0.16169093758365E+01 -43.9983 B 11 B 1.00 -0.16169093758365E+01 -43.9983 B 12 A 1.00 -0.16168301582235E+01 -43.9962 B 12 B 1.00 -0.16168301582235E+01 -43.9962 A 14 A 1.00 -0.95295248011419E+00 -25.9312 A 14 B 1.00 -0.95295248011419E+00 -25.9312 A 15 A 1.00 -0.81308869795680E+00 -22.1253 A 15 B 1.00 -0.81308869795680E+00 -22.1253 A 16 A 1.00 -0.79482997278943E+00 -21.6284 A 16 B 1.00 -0.79482997278943E+00 -21.6284 B 13 A 1.00 -0.79272790650703E+00 -21.5712 B 13 B 1.00 -0.79272790650703E+00 -21.5712 B 14 A 1.00 -0.79247028265534E+00 -21.5642 B 14 B 1.00 -0.79247028265534E+00 -21.5642 A 17 A 1.00 -0.46047808807384E+00 -12.5302 A 17 B 1.00 -0.46047808807384E+00 -12.5302 B 15 A 1.00 -0.45661791727813E+00 -12.4252 B 15 B 1.00 -0.45661791727813E+00 -12.4252 B 16 A 1.00 -0.45649770777476E+00 -12.4219 B 16 B 1.00 -0.45649770777476E+00 -12.4219 A 18 A 1.00 -0.43849501596132E+00 -11.9321 A 18 B 1.00 -0.43849501596132E+00 -11.9321 A 19 A 1.00 -0.42379741432696E+00 -11.5321 A 19 B 1.00 -0.42379741432696E+00 -11.5321 A 20 A 1.00 -0.41282719865216E+00 -11.2336 A 20 B 1.00 -0.41282719865216E+00 -11.2336 B 17 A 1.00 -0.38380656451523E+00 -10.4439 B 17 B 1.00 -0.38380656451523E+00 -10.4439 B 18 A 1.00 -0.38356223886558E+00 -10.4373 B 18 B 1.00 -0.38356223886558E+00 -10.4373 A 21 A 1.00 -0.36017240138382E+00 -9.8008 A 21 B 1.00 -0.36017240138382E+00 -9.8008 B 19 A 1.00 -0.33983435646491E+00 -9.2474 B 19 B 1.00 -0.33983435646491E+00 -9.2474 B 20 A 1.00 -0.33965511787556E+00 -9.2425 B 20 B 1.00 -0.33965511787556E+00 -9.2425 B 21 A 1.00 -0.33125247954546E+00 -9.0138 B 21 B 1.00 -0.33125247954546E+00 -9.0138 B 22 A 1.00 -0.33070844858167E+00 -8.9990 B 22 B 1.00 -0.33070844858167E+00 -8.9990 A 22 A 1.00 -0.32841679746920E+00 -8.9367 A 22 B 1.00 -0.32841679746920E+00 -8.9367 A 23 A 1.00 -0.30790334012232E+00 -8.3785 A 23 B 1.00 -0.30790334012232E+00 -8.3785 A 24 A 0.00 -0.27052991346899E+00 -7.3615 A 24 B 0.00 -0.27052991346899E+00 -7.3615 B 23 A 0.00 -0.21361817382990E+00 -5.8128 B 23 B 0.00 -0.21361817382990E+00 -5.8128 B 24 A 0.00 -0.21357178415703E+00 -5.8116 B 24 B 0.00 -0.21357178415703E+00 -5.8116 A 25 A 0.00 -0.16612078595770E+00 -4.5204 A 25 B 0.00 -0.16612078595770E+00 -4.5204 A 26 A 0.00 -0.15093943744937E+00 -4.1073 A 26 B 0.00 -0.15093943744937E+00 -4.1073 A 27 A 0.00 -0.32020852565255E-01 -0.8713 A 27 B 0.00 -0.32020852565255E-01 -0.8713 A 28 A 0.00 0.65220884820701E-01 1.7748 A 28 B 0.00 0.65220884820701E-01 1.7748 B 25 A 0.00 0.83497592494301E-01 2.2721 B 25 B 0.00 0.83497592494301E-01 2.2721 B 26 A 0.00 0.84010279991958E-01 2.2860 B 26 B 0.00 0.84010279991958E-01 2.2860 A 29 A 0.00 0.12535455666548E+00 3.4111 A 29 B 0.00 0.12535455666548E+00 3.4111 A 30 A 0.00 0.28522330169085E+00 7.7613 A 30 B 0.00 0.28522330169085E+00 7.7613 A 31 A 0.00 0.30147605469419E+00 8.2036 A 31 B 0.00 0.30147605469419E+00 8.2036 B 27 A 0.00 0.31344809533139E+00 8.5294 B 27 B 0.00 0.31344809533139E+00 8.5294 B 28 A 0.00 0.31366075324072E+00 8.5351 B 28 B 0.00 0.31366075324072E+00 8.5351 A 32 A 0.00 0.32851863256173E+00 8.9394 A 32 B 0.00 0.32851863256173E+00 8.9394 A 33 A 0.00 0.39821125279625E+00 10.8359 A 33 B 0.00 0.39821125279625E+00 10.8359 B 29 A 0.00 0.42208598805893E+00 11.4855 B 29 B 0.00 0.42208598805893E+00 11.4855 B 30 A 0.00 0.42232619969782E+00 11.4921 B 30 B 0.00 0.42232619969782E+00 11.4921 A 34 A 0.00 0.46981772359792E+00 12.7844 A 34 B 0.00 0.46981772359792E+00 12.7844 A 35 A 0.00 0.48261503444592E+00 13.1326 A 35 B 0.00 0.48261503444592E+00 13.1326 B 31 A 0.00 0.49355721181481E+00 13.4304 B 31 B 0.00 0.49355721181481E+00 13.4304 B 32 A 0.00 0.49434275909921E+00 13.4518 B 32 B 0.00 0.49434275909921E+00 13.4518 A 36 A 0.00 0.52018779631983E+00 14.1550 A 36 B 0.00 0.52018779631983E+00 14.1550 B 33 A 0.00 0.53854128863942E+00 14.6545 B 33 B 0.00 0.53854128863942E+00 14.6545 B 34 A 0.00 0.53882970443443E+00 14.6623 B 34 B 0.00 0.53882970443443E+00 14.6623 A 37 A 0.00 0.61436755769370E+00 16.7178 A 37 B 0.00 0.61436755769370E+00 16.7178 A 38 A 0.00 0.70127806915172E+00 19.0827 A 38 B 0.00 0.70127806915172E+00 19.0827 A 39 A 0.00 0.85986376962484E+00 23.3981 A 39 B 0.00 0.85986376962484E+00 23.3981 B 35 A 0.00 0.91508439535988E+00 24.9007 B 35 B 0.00 0.91508439535988E+00 24.9007 B 36 A 0.00 0.91644684348291E+00 24.9378 B 36 B 0.00 0.91644684348291E+00 24.9378 A 40 A 0.00 0.93626584346682E+00 25.4771 A 40 B 0.00 0.93626584346682E+00 25.4771 A 41 A 0.00 0.11137587334804E+01 30.3069 A 41 B 0.00 0.11137587334804E+01 30.3069 B 37 A 0.00 0.11459090111214E+01 31.1818 B 37 B 0.00 0.11459090111214E+01 31.1818 B 38 A 0.00 0.11463743655364E+01 31.1944 B 38 B 0.00 0.11463743655364E+01 31.1944 B 39 A 0.00 0.12325740154320E+01 33.5400 B 39 B 0.00 0.12325740154320E+01 33.5400 B 40 A 0.00 0.12334383915397E+01 33.5636 B 40 B 0.00 0.12334383915397E+01 33.5636 A 42 A 0.00 0.12772668342752E+01 34.7562 A 42 B 0.00 0.12772668342752E+01 34.7562 A 43 A 0.00 0.19568683355438E+01 53.2491 A 43 B 0.00 0.19568683355438E+01 53.2491 A 44 A 0.00 0.21162926783540E+01 57.5873 A 44 B 0.00 0.21162926783540E+01 57.5873 A 45 A 0.00 0.84285531009916E+01 229.3526 A 45 B 0.00 0.84285531009916E+01 229.3526 A 46 A 0.00 0.85035842525141E+01 231.3943 A 46 B 0.00 0.85035842525141E+01 231.3943 B 41 A 0.00 0.87312646552520E+01 237.5898 B 41 B 0.00 0.87312646552520E+01 237.5898 B 42 A 0.00 0.87335227447627E+01 237.6512 B 42 B 0.00 0.87335227447627E+01 237.6512 A 47 A 0.00 0.12774502730357E+02 347.6119 A 47 B 0.00 0.12774502730357E+02 347.6119 B 43 A 0.00 0.12863364051404E+02 350.0299 B 43 B 0.00 0.12863364051404E+02 350.0299 B 44 A 0.00 0.12863579145020E+02 350.0358 B 44 B 0.00 0.12863579145020E+02 350.0358 A 48 A 0.00 0.12919381642864E+02 351.5543 A 48 B 0.00 0.12919381642864E+02 351.5543 A 49 A 0.00 0.12950646437356E+02 352.4050 A 49 B 0.00 0.12950646437356E+02 352.4050 B 45 A 0.00 0.12963933845396E+02 352.7666 B 45 B 0.00 0.12963933845396E+02 352.7666 B 46 A 0.00 0.12964985413204E+02 352.7952 B 46 B 0.00 0.12964985413204E+02 352.7952 B 47 A 0.00 0.13004486815438E+02 353.8701 B 47 B 0.00 0.13004486815438E+02 353.8701 B 48 A 0.00 0.13004890250374E+02 353.8811 B 48 B 0.00 0.13004890250374E+02 353.8811 A 50 A 0.00 0.13044166319770E+02 354.9498 A 50 B 0.00 0.13044166319770E+02 354.9498 A 51 A 0.00 0.13113728720145E+02 356.8427 A 51 B 0.00 0.13113728720145E+02 356.8427 A 52 A 0.00 0.13149414674030E+02 357.8138 A 52 B 0.00 0.13149414674030E+02 357.8138 A 53 A 0.00 0.40975238027100E+02 1114.9930 A 53 B 0.00 0.40975238027100E+02 1114.9930 A 54 A 0.00 0.19668135060192E+03 5351.9719 A 54 B 0.00 0.19668135060192E+03 5351.9719 A 55 A 0.00 0.19692939961592E+03 5358.7216 A 55 B 0.00 0.19692939961592E+03 5358.7216 B 49 A 0.00 0.19778336813633E+03 5381.9593 B 49 B 0.00 0.19778336813633E+03 5381.9593 B 50 A 0.00 0.19779136225081E+03 5382.1768 B 50 B 0.00 0.19779136225081E+03 5382.1768 Spin polar: 0 (Spin_A minus Spin_B electrons) Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Mo 1S 1 -0.71048216631253E+03 -19333.203 2S 1 -0.98796537700217E+02 -2688.391 3S 1 -0.16904164792785E+02 -459.986 2P 1 -0.91048361752263E+02 -2477.552 3P 1 -0.13967846327865E+02 -380.084 3D 1 -0.84704866086956E+01 -230.494 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000390756445 Orthogonalized Fragments: 0.00014341950091 SCF: 0.00005256027271 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------------------ Atomic electronic multipole moments from SCF equations (a.u.) for spin A ------------------------------------------------------------------------ atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Mo 0.648755 0.000000 0.000000 0.234748 -0.296231 0.000757 0.000000 -0.295352 0.000000 0.591583 2 O -0.242265 0.000000 0.000000 0.089715 0.064956 -0.000167 0.000000 0.064844 0.000000 -0.129800 3 Cl -0.101644 -0.053023 -0.051800 -0.028090 0.057862 -0.329742 -0.092498 0.061877 -0.091191 -0.119738 4 Cl -0.101601 -0.053006 0.051778 -0.028053 0.057809 0.329847 -0.092608 0.061853 0.091286 -0.119663 5 Cl -0.101601 0.053006 -0.051778 -0.028053 0.057809 0.329847 0.092608 0.061853 -0.091286 -0.119663 6 Cl -0.101644 0.053023 0.051800 -0.028090 0.057862 -0.329742 0.092498 0.061877 0.091191 -0.119738 ------------------------------------------------------------------------ Atomic electronic multipole moments from SCF equations (a.u.) for spin B ------------------------------------------------------------------------ atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Mo 0.648755 0.000000 0.000000 0.234748 -0.296231 0.000757 0.000000 -0.295352 0.000000 0.591583 2 O -0.242265 0.000000 0.000000 0.089715 0.064956 -0.000167 0.000000 0.064844 0.000000 -0.129800 3 Cl -0.101644 -0.053023 -0.051800 -0.028090 0.057862 -0.329742 -0.092498 0.061877 -0.091191 -0.119738 4 Cl -0.101601 -0.053006 0.051778 -0.028053 0.057809 0.329847 -0.092608 0.061853 0.091286 -0.119663 5 Cl -0.101601 0.053006 -0.051778 -0.028053 0.057809 0.329847 0.092608 0.061853 -0.091286 -0.119663 6 Cl -0.101644 0.053023 0.051800 -0.028090 0.057862 -0.329742 0.092498 0.061877 0.091191 -0.119738 ---------------------------------- MDC atomic charges (spinA + spinB) ---------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Given here are the atomic charges of both spins added. These should be compared to the values from a "normal" RESTRICTED calculation. Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Mo 1.297510 1.011566 0.152980 2 O -0.484531 -0.312427 -0.057549 3 Cl -0.203288 -0.174824 -0.023861 4 Cl -0.203202 -0.174746 -0.023854 5 Cl -0.203202 -0.174746 -0.023854 6 Cl -0.203288 -0.174824 -0.023861 -------------------------------- MDC spin density (spinA - spinB) -------------------------------- With an UNRESTRICTED calculation, there are two sets of atomic multipoles, one for the Alpha-electrons, and one for the Beta-electrons. For both sets, we get atomic charges. Reported here are the differences, which usually are regarded as spin densities. Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Mo 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 Cl 0.000000 0.000000 0.000000 4 Cl 0.000000 0.000000 0.000000 5 Cl 0.000000 0.000000 0.000000 6 Cl 0.000000 0.000000 0.000000 --------------------------------------------- Represented total molecular multipole moments --------------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Reported here are the Molecular multipole moments of both spins added. They should be compared to the values from a "normal" RESTRICTED calculation. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 -1.6369 -0.7244 -0.0014 0.0000 -0.6577 0.0000 1.3821 MDC-d 0.0000 0.0000 0.0000 -0.5583 -1.1586 -0.0013 0.0000 -1.1011 0.0000 2.2597 MDC-q 0.0000 0.0000 0.0000 -0.1976 -0.0816 -0.0001 0.0000 -0.0737 0.0000 0.1553 Fit.Dens. 0.0000 0.0000 0.0000 -0.5583 -0.2377 0.0007 0.0000 -0.2372 0.0000 0.4749 ========== S**2 value *** see also R. Bulo et al., J.Am.Chem.Soc., 124 (2002) 13903-13910, note (29) *** ========== exact expectation value Total S2 (S squared) 0.00000 0.00000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 -0.46992687 Magnitude: 0.46992687 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -0.14108742 0.00033732 0.00000000 -0.15519120 0.00000000 0.29627862 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* ***** SPIN 1 ***** === A === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 10 0.0000 0.0000 0.0004 -0.0007 0.0002 0.0002 0.0005 0.0000 0.0000 0.0000 11 -0.0001 -0.0001 0.0005 -0.0021 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0003 0.0001 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0002 0.0003 -0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 15 0.0000 0.0001 0.0001 0.0010 -0.0004 0.0002 0.0006 0.0000 0.0000 0.0002 16 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 -0.0007 0.0002 -0.0002 -0.0006 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 -0.0008 0.0003 -0.0003 -0.0008 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0000 21 0.0000 0.0000 0.0000 -0.0003 -0.0009 0.0005 -0.0002 0.0000 0.0000 -0.0002 22 0.0000 0.0000 0.0000 -0.0004 -0.0010 0.0008 -0.0003 0.0000 0.0000 -0.0002 23 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 24 0.0000 0.0000 -0.0001 -0.0005 0.0002 -0.0003 -0.0007 0.0000 0.0000 -0.0001 25 0.0000 0.0000 -0.0004 -0.0003 0.0001 -0.0001 -0.0004 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 28 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 -0.1104 0.9939 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.4226 -0.9066 0.0085 0.0039 0.0000 0.0000 0.0004 31 0.0000 0.0001 -0.0001 0.0008 -0.0014 0.0000 0.0002 0.0000 0.0000 -0.0001 32 0.0000 -0.0001 0.0000 -0.0005 0.0008 -0.0004 -0.0004 0.0000 0.0000 0.0000 33 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0027 -0.0058 -0.6345 -0.2918 -0.3658 0.6046 0.0898 36 0.0000 0.0000 -0.0001 0.0003 -0.0008 -0.0003 0.0000 -0.0003 0.0001 0.0000 37 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0003 0.0000 0.0000 38 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 39 0.0000 0.0000 0.0000 0.0027 -0.0058 -0.6320 -0.2906 0.3663 -0.6054 0.0978 40 0.0000 0.0000 -0.0001 0.0003 -0.0008 -0.0003 0.0000 0.0003 -0.0001 0.0000 41 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0003 0.0000 0.0000 42 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 43 0.0000 0.0000 0.0000 0.0009 -0.0019 -0.1529 -0.0704 0.0038 -0.0064 -0.7774 44 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0001 0.0000 0.0000 0.0000 -0.0003 45 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 -0.0002 46 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 47 0.9939 0.1104 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 48 0.0000 0.0000 0.0000 0.9067 0.4226 -0.0039 0.0085 0.0000 0.0000 -0.0003 49 0.0001 0.0000 -0.0001 0.0015 0.0006 0.0001 0.0001 0.0000 0.0000 0.0002 50 -0.0001 0.0000 0.0000 -0.0009 -0.0003 0.0000 -0.0005 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.0000 0.0058 0.0027 0.2918 -0.6345 0.6045 0.3658 -0.0698 54 0.0000 0.0000 -0.0001 0.0008 0.0004 0.0002 -0.0002 0.0004 0.0000 0.0000 55 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0003 -0.0002 0.0000 56 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 57 0.0000 0.0000 0.0000 -0.0058 -0.0027 -0.2907 0.6320 0.6054 0.3663 0.0760 58 0.0000 0.0000 0.0001 -0.0007 -0.0004 -0.0002 0.0002 0.0004 0.0000 0.0000 59 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0003 -0.0002 0.0000 60 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 -0.0001 -0.0001 0.0000 0.0000 61 0.0000 0.0000 0.0000 0.0019 0.0009 0.0700 -0.1525 -0.0063 -0.0039 0.6061 62 0.0000 0.0000 0.0000 0.0003 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0002 63 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0001 0.0000 0.0000 0.0001 64 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 10 0.0001 0.9946 0.0352 0.1452 0.0686 0.0000 0.0789 0.0000 0.0027 0.1603 11 0.0000 -0.0086 0.0119 0.0117 -0.1041 0.0000 0.1442 0.0000 -0.0030 -0.2274 12 0.0001 -0.0029 0.0033 0.0004 -0.0461 0.0000 0.0506 0.0000 -0.0014 -0.1114 13 0.0000 -0.0004 -0.0028 -0.0097 -0.0045 0.0000 -0.0072 0.0000 -0.0002 -0.0129 14 0.0004 0.0131 -0.9720 0.2827 -0.0460 0.0000 0.1152 -0.0001 0.0008 0.0321 15 0.0015 -0.0021 0.0081 0.0137 0.0318 0.0000 0.0518 0.0000 0.0014 0.0844 16 0.0001 0.0002 0.0009 0.0104 -0.0067 0.0000 0.0093 0.0000 0.0000 -0.0044 17 -0.0002 -0.0021 0.0269 0.1397 -0.0910 0.0000 0.5710 -0.0002 0.0016 0.0139 18 -0.0001 0.0015 -0.0051 -0.0454 -0.0120 0.0000 -0.0651 0.0000 -0.0012 -0.0468 19 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0018 0.0000 0.6058 -0.0088 20 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0283 -0.0003 21 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.1732 0.0002 0.6428 0.0000 0.0001 22 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0000 0.0060 0.0000 0.0000 23 -0.0001 -0.0020 0.0086 -0.0005 -0.0018 0.0000 0.0115 0.0000 0.0001 0.0037 24 -0.0006 0.0182 -0.0983 -0.9683 0.0046 0.0000 0.2739 -0.0001 0.0024 0.1273 25 -0.0004 -0.0006 0.0086 -0.0204 -0.0058 0.0000 0.0257 0.0000 0.0000 0.0030 26 0.0000 -0.0001 0.0005 0.0001 -0.0001 0.0000 0.0007 0.0000 0.0000 0.0003 27 0.0000 0.0132 -0.0572 -0.1668 0.0118 0.0000 -0.6412 0.0003 -0.0074 -0.3748 28 0.0000 -0.0036 0.0158 -0.0080 0.0042 0.0000 0.0141 0.0000 0.0002 0.0123 29 0.0000 0.0000 0.0002 0.0001 -0.0014 0.0014 0.0022 -0.0045 -0.0001 -0.0027 30 0.0004 -0.0003 -0.0017 -0.0005 0.0115 -0.0111 -0.0185 0.0364 0.0005 0.0226 31 0.0002 0.0046 0.0028 -0.0140 -0.6322 0.6546 -0.1648 0.2903 0.0045 0.2359 32 -0.0002 -0.0008 0.0028 0.0025 -0.0120 0.0127 0.0281 -0.0463 -0.0005 -0.0241 33 0.0000 0.0001 0.0001 0.0000 -0.0006 0.0006 0.0004 -0.0006 0.0000 -0.0004 34 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0001 0.0003 0.0000 0.0002 35 0.0701 -0.0004 -0.0008 -0.0001 0.0030 -0.0021 -0.0039 0.0066 -0.0061 0.0060 36 0.0001 0.0032 0.0013 -0.0043 -0.0516 0.0504 0.1124 -0.3027 0.2969 -0.3543 37 0.0001 0.0000 -0.0022 -0.0012 0.0128 -0.0084 -0.0158 0.0202 -0.0312 0.0220 38 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0002 -0.0001 0.0001 0.0001 0.0001 39 0.0764 -0.0004 -0.0008 -0.0001 0.0030 -0.0021 -0.0039 0.0066 0.0063 0.0058 40 0.0001 0.0032 0.0013 -0.0043 -0.0516 0.0502 0.1129 -0.3010 -0.3087 -0.3425 41 0.0001 0.0000 -0.0022 -0.0012 0.0129 -0.0082 -0.0160 0.0199 0.0319 0.0211 42 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0002 -0.0001 0.0001 0.0000 0.0001 43 -0.6061 -0.0001 -0.0002 -0.0004 0.0012 -0.0015 -0.0043 0.0046 0.0000 0.0014 44 -0.0003 0.0014 -0.0041 -0.0021 -0.0134 0.0131 0.1257 -0.1598 -0.0009 -0.0675 45 -0.0001 0.0002 -0.0025 -0.0032 0.0063 -0.0101 -0.0233 0.0247 0.0001 0.0044 46 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 47 0.0000 0.0000 0.0002 0.0001 -0.0014 -0.0014 0.0022 0.0045 -0.0001 -0.0027 48 0.0005 -0.0003 -0.0017 -0.0005 0.0115 0.0111 -0.0185 -0.0364 0.0005 0.0226 49 0.0002 0.0046 0.0028 -0.0139 -0.6325 -0.6543 -0.1650 -0.2904 0.0045 0.2359 50 -0.0001 -0.0008 0.0028 0.0025 -0.0121 -0.0127 0.0282 0.0463 -0.0005 -0.0241 51 0.0000 0.0001 0.0001 0.0000 -0.0006 -0.0006 0.0004 0.0006 0.0000 -0.0004 52 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 -0.0003 0.0000 0.0002 53 0.0896 -0.0004 -0.0008 -0.0001 0.0030 0.0021 -0.0039 -0.0066 -0.0061 0.0060 54 0.0001 0.0032 0.0013 -0.0043 -0.0516 -0.0504 0.1127 0.3028 0.2969 -0.3542 55 0.0001 0.0000 -0.0022 -0.0012 0.0128 0.0084 -0.0159 -0.0202 -0.0312 0.0220 56 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0002 -0.0001 -0.0001 0.0001 0.0001 57 -0.0976 0.0004 0.0008 0.0001 -0.0030 -0.0021 0.0039 0.0066 -0.0063 -0.0058 58 -0.0001 -0.0032 -0.0013 0.0043 0.0516 0.0501 -0.1132 -0.3011 0.3087 0.3424 59 -0.0001 0.0000 0.0022 0.0012 -0.0129 -0.0083 0.0160 0.0199 -0.0319 -0.0211 60 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0002 0.0001 0.0001 0.0000 -0.0001 61 -0.7774 -0.0001 -0.0002 -0.0004 0.0012 0.0015 -0.0043 -0.0046 0.0000 0.0014 62 -0.0003 0.0014 -0.0041 -0.0021 -0.0134 -0.0131 0.1257 0.1595 -0.0009 -0.0673 63 -0.0002 0.0002 -0.0025 -0.0031 0.0063 0.0101 -0.0233 -0.0246 0.0001 0.0043 64 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 0.0363 0.0000 0.0000 -0.0004 0.0001 -0.0575 -0.2537 -0.1778 0.3822 0.5276 11 -0.0358 0.0000 0.0000 0.0003 -0.0001 0.0224 -1.4999 -0.4426 0.7884 1.1664 12 -0.0122 0.0000 0.0000 0.0001 -0.0001 0.0627 0.3882 -0.5005 1.1233 0.3949 13 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0037 0.0159 -0.0028 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-0.0017 0.0020 0.0050 61 0.0204 -0.0001 -0.0001 -0.0132 0.0014 -0.0031 0.0002 0.0262 -0.0100 -0.0261 62 0.2462 -0.0007 -0.0014 -0.2250 0.0741 -0.0169 0.0023 0.3192 -0.1220 -0.3264 63 0.1513 -0.0003 -0.0005 -0.8245 0.7848 0.1172 0.0018 0.2665 -0.0432 -0.2348 64 0.0015 0.0000 0.0000 -0.0012 0.0009 0.0000 0.0000 0.0023 -0.0002 -0.0022 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 -0.6779 -0.2055 1.0268 0.2779 -0.3993 0.0000 -0.0010 -0.0178 -0.0001 0.1364 11 -1.4478 -0.2395 1.8624 -0.1317 -1.1241 0.0001 -0.0016 -0.0290 0.0000 0.0584 12 -0.1639 -0.1954 0.6234 0.3156 0.0778 0.0000 -0.0002 0.0007 0.0000 0.1065 13 -0.1312 -0.0155 -0.7029 0.8291 0.0731 0.0000 0.0000 -0.0004 0.0000 0.0325 14 0.0641 0.0562 0.5977 0.7477 0.1748 0.0001 0.0002 0.0775 0.0000 0.0568 15 0.8222 0.8475 0.8711 1.4965 0.5022 0.0003 0.0005 0.2936 0.0000 0.2028 16 -0.3047 0.9571 -0.4813 -0.5061 -0.0201 0.0000 0.0001 0.0322 0.0000 -0.0122 17 -0.6143 -0.1374 -0.3463 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-0.0147 0.0079 0.0060 0.0091 0.0000 -0.0026 0.0014 0.0011 44 0.1514 -0.1484 -0.1895 0.0378 0.0657 0.1132 0.0000 -0.0452 0.0340 0.0020 45 0.0294 -0.2302 -0.1479 -0.0424 0.0314 0.0806 0.0000 -0.0507 0.0495 -0.0146 46 0.0002 -0.0032 -0.0021 -0.0015 -0.0073 0.0045 -0.0002 0.6646 -0.7098 0.2531 47 -0.0224 -0.0097 0.0094 -0.0197 -0.0151 0.0118 0.0000 -0.0013 0.0009 -0.0036 48 0.1799 0.0761 -0.0781 0.1574 0.1212 -0.0953 0.0001 0.0104 -0.0073 0.0290 49 0.7512 0.2611 -0.3374 0.6139 0.5143 -0.4266 0.0005 0.0380 -0.0322 0.1111 50 -0.6514 -0.1267 0.2155 -0.3976 -0.4044 0.3767 -0.0004 -0.0238 0.0261 -0.0641 51 0.0109 0.0033 -0.0067 0.0167 -0.7384 0.7408 -0.0001 -0.0081 0.0103 -0.0095 52 0.0011 0.0005 -0.0004 0.0009 -0.0004 0.0007 0.0000 0.0000 0.0001 0.0001 53 0.0277 0.0134 -0.0257 0.0267 0.0167 -0.0162 -0.0001 0.0017 -0.0012 0.0032 54 0.3052 0.1103 -0.2534 0.2428 0.1859 -0.2160 -0.0049 0.0203 -0.0157 0.0173 55 0.0967 0.0548 -0.1333 0.0831 0.1130 -0.1799 -0.0057 0.0178 -0.0117 -0.0180 56 0.0003 0.0017 -0.0024 0.0003 -0.0026 -0.0247 -0.5019 -0.1774 0.0358 0.4704 57 -0.0277 -0.0134 0.0256 -0.0266 -0.0167 0.0162 -0.0001 -0.0016 0.0012 -0.0032 58 -0.3044 -0.1098 0.2529 -0.2423 -0.1846 0.2162 -0.0052 -0.0201 0.0157 -0.0177 59 -0.0954 -0.0542 0.1329 -0.0824 -0.1118 0.1805 -0.0059 -0.0177 0.0117 0.0179 60 -0.0003 -0.0017 0.0024 -0.0003 0.0028 0.0249 -0.4977 0.1786 -0.0358 -0.4745 61 0.0148 -0.0075 -0.0147 0.0078 0.0060 -0.0091 0.0000 -0.0026 -0.0014 0.0011 62 0.1509 -0.1485 -0.1896 0.0375 0.0657 -0.1132 0.0000 -0.0452 -0.0339 0.0019 63 0.0291 -0.2303 -0.1479 -0.0425 0.0314 -0.0806 0.0000 -0.0507 -0.0495 -0.0147 64 0.0002 -0.0032 -0.0021 -0.0015 -0.0073 -0.0044 -0.0002 0.6644 0.7099 0.2533 MOs : 51 52 53 54 55 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 0.0000 0.0000 0.3134 0.1560 0.0000 11 0.0001 0.0000 0.4282 0.4414 0.0000 12 0.0000 0.0000 0.1970 -0.0310 0.0000 13 0.0000 0.0000 0.0149 -0.0254 0.0000 14 -0.0001 0.0000 0.3468 -0.0691 0.0000 15 -0.0002 0.0000 0.7270 -0.2007 -0.0001 16 0.0000 0.0000 -0.1023 0.0064 0.0000 17 0.0001 0.0000 -0.3039 0.1191 0.0000 18 0.0001 0.0000 -0.2665 0.1350 0.0000 19 0.0000 0.0000 0.0001 -0.0003 0.0000 20 0.0000 0.0000 0.0001 -0.0003 0.0000 21 0.0571 -0.0014 0.0000 0.0000 -0.1632 22 0.1060 -0.0022 0.0001 0.0001 -0.1741 23 0.0000 0.0000 -0.0976 0.0140 0.0000 24 0.0001 0.0000 -0.7251 0.0845 0.0000 25 0.0000 0.0000 -0.5813 0.0453 0.0000 26 0.0000 0.0000 -1.0507 0.0056 0.0000 27 0.0000 0.0000 -0.2407 0.0124 0.0000 28 0.0000 0.0000 -0.2093 0.0048 0.0000 29 -0.0011 0.0000 -0.0038 0.0059 0.0047 30 0.0082 -0.0003 0.0291 -0.0478 -0.0377 31 -0.0038 -0.0008 0.1002 -0.2024 -0.1690 32 0.0593 -0.0003 -0.0556 0.1557 0.1455 33 0.0550 -0.0007 -0.0077 0.0279 0.0309 34 0.0007 0.0000 -0.0005 -0.7128 -0.7132 35 0.0006 0.0023 0.0020 -0.0066 -0.0065 36 -0.0319 0.0600 0.0129 -0.0728 -0.0858 37 -0.0641 0.0843 -0.0002 -0.0449 -0.0715 38 0.4959 -0.5155 0.0034 -0.0008 0.0055 39 0.0005 -0.0023 0.0020 -0.0066 -0.0064 40 -0.0344 -0.0595 0.0128 -0.0723 -0.0859 41 -0.0672 -0.0824 -0.0003 -0.0444 -0.0718 42 0.5128 0.4986 0.0035 -0.0009 0.0055 43 0.0020 0.0000 -0.0030 -0.0023 -0.0036 44 0.0241 -0.0005 -0.0586 -0.0251 -0.0445 45 0.0189 -0.0004 -0.0682 -0.0121 -0.0319 46 -0.0514 0.0009 0.0139 -0.0018 0.0008 47 0.0011 0.0000 -0.0038 0.0060 -0.0047 48 -0.0083 0.0003 0.0291 -0.0478 0.0377 49 0.0035 0.0008 0.1001 -0.2025 0.1690 50 -0.0591 0.0003 -0.0556 0.1557 -0.1455 51 -0.0550 0.0007 -0.0077 0.0279 -0.0309 52 -0.0007 0.0000 -0.0005 -0.7128 0.7132 53 -0.0006 -0.0023 0.0020 -0.0066 0.0065 54 0.0318 -0.0600 0.0129 -0.0728 0.0859 55 0.0641 -0.0843 -0.0002 -0.0449 0.0715 56 -0.4965 0.5155 0.0034 -0.0008 -0.0055 57 0.0005 -0.0023 -0.0020 0.0066 -0.0064 58 -0.0343 -0.0595 -0.0128 0.0723 -0.0859 59 -0.0671 -0.0824 0.0004 0.0444 -0.0718 60 0.5133 0.4986 -0.0035 0.0009 0.0055 61 -0.0020 0.0000 -0.0030 -0.0023 0.0036 62 -0.0241 0.0005 -0.0587 -0.0251 0.0444 63 -0.0189 0.0004 -0.0682 -0.0121 0.0319 64 0.0513 -0.0009 0.0139 -0.0018 -0.0008 === B === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 7 0.0000 0.0000 -0.0005 -0.0005 -0.0002 -0.0002 0.0002 0.0002 0.0001 -0.0001 8 0.0001 -0.0001 -0.0018 -0.0018 -0.0002 -0.0002 0.0008 0.0008 0.0003 -0.0003 9 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 10 0.0000 0.0000 0.0005 -0.0005 -0.0002 0.0002 0.0002 -0.0002 0.0001 0.0001 11 -0.0001 -0.0001 0.0018 -0.0018 -0.0002 0.0002 0.0008 -0.0008 0.0004 0.0003 12 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 13 0.0000 0.0000 -0.0003 -0.0003 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0002 14 0.0000 0.0000 -0.0003 -0.0003 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0003 15 0.0000 0.0000 0.0003 -0.0003 0.0001 -0.0001 0.0000 0.0000 -0.0002 -0.0002 16 0.0000 0.0000 0.0003 -0.0003 0.0001 -0.0001 0.0001 -0.0001 -0.0003 -0.0002 17 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0001 -0.0001 18 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 19 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0001 20 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0000 21 -0.0028 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 -0.0044 -1.0003 0.0092 -0.0001 0.0001 0.0000 -0.0005 0.0001 23 0.0000 -0.0001 0.0000 -0.0019 -0.0007 0.0000 0.0004 0.0000 0.0002 0.0000 24 0.0000 0.0001 0.0000 0.0011 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 25 0.0000 0.0000 0.0000 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 -0.0064 -0.6983 0.0054 -0.0003 -0.7066 -0.1132 0.0133 28 0.0000 -0.0001 0.0002 -0.0009 -0.0005 -0.0001 0.0001 -0.0003 0.0000 0.0001 29 0.0000 0.0000 0.0002 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0001 30 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 31 0.0000 0.0000 0.0000 -0.0064 -0.6956 0.0054 0.0003 0.7076 -0.1232 0.0156 32 0.0000 -0.0001 -0.0002 -0.0009 -0.0005 0.0001 0.0001 0.0003 0.0000 -0.0001 33 0.0000 0.0000 -0.0002 -0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 34 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 35 0.0000 0.0000 0.0000 -0.0021 -0.1684 0.0013 0.0008 0.0074 0.9784 -0.1198 36 0.0000 0.0000 0.0000 -0.0003 -0.0002 0.0000 0.0001 0.0000 0.0004 0.0000 37 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 38 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 39 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 -1.0003 0.0044 0.0001 0.0092 0.0000 0.0001 0.0001 0.0005 41 0.0001 0.0000 -0.0019 0.0000 0.0000 -0.0007 0.0000 0.0004 0.0000 -0.0002 42 -0.0001 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 43 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 -0.0064 0.0000 -0.0055 -0.6984 -0.7066 0.0003 0.0144 0.1127 46 0.0001 0.0000 -0.0009 0.0002 -0.0001 -0.0005 -0.0003 0.0001 -0.0001 0.0000 47 0.0000 0.0000 -0.0002 0.0002 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 48 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 49 0.0000 0.0000 0.0064 0.0000 0.0053 0.6956 -0.7076 0.0004 -0.0145 -0.1229 50 -0.0001 0.0000 0.0009 0.0002 -0.0001 0.0005 -0.0003 -0.0001 -0.0001 0.0000 51 0.0000 0.0000 0.0002 0.0002 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 52 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 53 0.0000 0.0000 -0.0021 0.0000 -0.0013 -0.1679 0.0074 0.0008 -0.1198 -0.9785 54 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0004 55 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 56 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 7 0.9955 0.0223 -0.1139 0.0007 -0.0454 -0.0006 -0.1539 0.0003 0.0410 -0.0002 8 -0.0069 -0.0002 0.0408 -0.0002 -0.0624 -0.0009 0.1295 -0.0003 0.0191 -0.0001 9 0.0013 0.0000 -0.0174 0.0001 -0.0086 -0.0001 -0.0364 0.0001 0.0115 0.0000 10 -0.0223 0.9955 -0.0006 -0.1136 0.0007 -0.0454 -0.0003 -0.1538 0.0001 0.0404 11 0.0002 -0.0070 0.0002 0.0405 0.0009 -0.0618 0.0003 0.1294 0.0001 0.0190 12 0.0000 0.0013 -0.0001 -0.0173 0.0001 -0.0087 -0.0001 -0.0364 0.0000 0.0113 13 0.0018 0.0000 0.0637 -0.0003 -0.5945 -0.0086 0.0980 -0.0002 0.0339 -0.0001 14 0.0032 0.0001 0.0024 0.0000 0.0191 0.0003 0.0147 0.0000 0.0493 -0.0002 15 0.0000 0.0018 0.0004 0.0634 0.0086 -0.5941 0.0002 0.0991 0.0002 0.0353 16 -0.0001 0.0031 0.0000 0.0023 -0.0003 0.0195 0.0000 0.0145 0.0002 0.0491 17 -0.0106 -0.0002 0.0035 0.0000 -0.6141 -0.0089 -0.3724 0.0007 -0.3306 0.0011 18 0.0011 0.0000 -0.0018 0.0000 0.0182 0.0003 -0.0072 0.0000 -0.0174 0.0001 19 0.0002 -0.0105 0.0000 0.0035 0.0089 -0.6151 -0.0009 -0.3720 -0.0011 -0.3327 20 0.0000 0.0011 0.0000 -0.0018 -0.0003 0.0181 0.0000 -0.0072 -0.0001 -0.0175 21 -0.0002 -0.0002 -0.0006 -0.0005 0.0022 0.0022 -0.0020 -0.0020 -0.0010 -0.0010 22 0.0019 0.0020 0.0046 0.0045 -0.0173 -0.0177 0.0163 0.0162 0.0079 0.0078 23 -0.0174 -0.0181 -0.6856 -0.6782 -0.1170 -0.1196 0.1614 0.1600 0.0245 0.0241 24 -0.0008 -0.0008 -0.0001 0.0000 0.0268 0.0274 -0.0129 -0.0127 -0.0143 -0.0141 25 -0.0002 -0.0002 -0.0005 -0.0005 0.0003 0.0003 -0.0004 -0.0004 0.0002 0.0002 26 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0001 0.0001 27 0.0013 0.0017 0.0003 0.0016 -0.0023 -0.0049 0.0008 0.0042 0.0011 0.0016 28 -0.0055 -0.0090 -0.0492 -0.0575 0.0835 0.1269 -0.1829 -0.5486 0.2086 -0.0551 29 0.0033 0.0032 -0.0001 0.0077 -0.0056 -0.0251 -0.0064 0.0116 0.0060 0.0061 30 -0.0001 -0.0001 -0.0003 -0.0003 -0.0001 -0.0001 0.0000 -0.0001 0.0002 0.0002 31 0.0016 0.0014 0.0016 0.0002 -0.0049 -0.0024 0.0042 0.0008 0.0016 0.0011 32 -0.0088 -0.0058 -0.0580 -0.0483 0.1247 0.0865 -0.5488 -0.1803 -0.0565 0.2021 33 0.0031 0.0034 0.0077 -0.0002 -0.0249 -0.0062 0.0116 -0.0066 0.0061 0.0059 34 -0.0001 -0.0001 -0.0003 -0.0003 -0.0001 -0.0001 -0.0001 0.0000 0.0002 0.0002 35 0.0005 0.0005 -0.0001 -0.0001 0.0030 0.0031 0.0003 0.0003 -0.0005 -0.0005 36 -0.0041 -0.0042 -0.0193 -0.0191 -0.0961 -0.0986 -0.1006 -0.0999 0.6434 0.6412 37 0.0003 0.0004 -0.0024 -0.0023 0.0222 0.0228 -0.0030 -0.0030 0.0013 0.0013 38 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0002 0.0002 39 -0.0002 0.0001 -0.0005 0.0005 0.0022 -0.0021 -0.0020 0.0020 -0.0010 0.0010 40 0.0020 -0.0019 0.0045 -0.0045 -0.0178 0.0171 0.0163 -0.0162 0.0079 -0.0079 41 -0.0182 0.0173 -0.6777 0.6861 -0.1203 0.1160 0.1607 -0.1607 0.0243 -0.0243 42 -0.0008 0.0008 -0.0001 0.0000 0.0276 -0.0266 -0.0128 0.0127 -0.0142 0.0142 43 -0.0002 0.0002 -0.0005 0.0005 0.0003 -0.0003 -0.0004 0.0004 0.0002 -0.0002 44 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001 -0.0001 0.0001 -0.0001 45 0.0014 -0.0016 0.0003 -0.0016 -0.0025 0.0049 0.0008 -0.0042 0.0011 -0.0016 46 -0.0059 0.0088 -0.0485 0.0580 0.0870 -0.1243 -0.1806 0.5495 0.2091 0.0528 47 0.0034 -0.0030 -0.0002 -0.0077 -0.0064 0.0249 -0.0065 -0.0116 0.0060 -0.0062 48 -0.0001 0.0001 -0.0003 0.0003 -0.0001 0.0001 0.0000 0.0001 0.0002 -0.0002 49 -0.0017 0.0013 -0.0016 0.0002 0.0050 -0.0023 -0.0042 0.0008 -0.0016 0.0011 50 0.0090 -0.0054 0.0575 -0.0490 -0.1270 0.0827 0.5481 -0.1827 0.0571 0.2018 51 -0.0032 0.0033 -0.0077 -0.0002 0.0251 -0.0054 -0.0116 -0.0066 -0.0060 0.0059 52 0.0001 -0.0001 0.0003 -0.0003 0.0001 -0.0001 0.0001 0.0000 -0.0002 0.0002 53 0.0006 -0.0005 -0.0001 0.0001 0.0031 -0.0030 0.0003 -0.0003 -0.0005 0.0005 54 -0.0042 0.0040 -0.0190 0.0193 -0.0991 0.0960 -0.0999 0.1000 0.6388 -0.6452 55 0.0004 -0.0003 -0.0023 0.0023 0.0229 -0.0222 -0.0030 0.0030 0.0013 -0.0013 56 0.0000 0.0000 -0.0001 0.0001 -0.0002 0.0001 0.0000 0.0000 0.0002 -0.0002 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 7 -0.0444 0.0007 -0.0120 -0.0327 -0.0079 -0.3806 -0.0096 -0.1670 0.0055 0.2450 8 -0.0308 0.0005 -0.0194 -0.0528 -0.0421 -2.0124 -0.0235 -0.4084 0.0087 0.3862 9 -0.0109 0.0002 -0.0027 -0.0074 -0.0009 -0.0415 -0.0004 -0.0064 0.0004 0.0195 10 -0.0007 -0.0445 0.0324 -0.0119 -0.3781 0.0080 -0.1650 0.0092 -0.2449 0.0054 11 -0.0005 -0.0319 0.0525 -0.0192 -2.0051 0.0422 -0.4038 0.0226 -0.3838 0.0085 12 -0.0002 -0.0109 0.0073 -0.0027 -0.0411 0.0009 -0.0063 0.0003 -0.0194 0.0004 13 0.0848 -0.0013 -0.3133 -0.8549 -0.0024 -0.1114 -0.0167 -0.2927 0.0044 0.1982 14 0.0004 0.0000 0.0173 0.0472 -0.0006 -0.0314 -0.0546 -0.9614 0.0046 0.2026 15 0.0013 0.0843 0.8546 -0.3132 -0.1101 0.0022 -0.2923 0.0165 -0.1953 0.0043 16 0.0000 -0.0003 -0.0475 0.0174 -0.0308 0.0007 -0.9622 0.0546 -0.1970 0.0043 17 -0.2435 0.0037 0.2137 0.5832 -0.0074 -0.3537 0.0178 0.3142 -0.0014 -0.0594 18 -0.0133 0.0002 0.0166 0.0452 -0.0009 -0.0444 0.0018 0.0312 -0.0001 -0.0071 19 -0.0035 -0.2388 -0.5832 0.2137 -0.3533 0.0074 0.3147 -0.0179 0.0582 -0.0013 20 -0.0002 -0.0131 -0.0451 0.0165 -0.0444 0.0009 0.0315 -0.0018 0.0064 -0.0002 21 0.0009 0.0009 -0.0018 0.0039 0.0257 0.0248 0.0125 0.0113 0.0056 -0.0059 22 -0.0071 -0.0071 0.0144 -0.0311 -0.2048 -0.1976 -0.0996 -0.0894 -0.0447 0.0471 23 -0.0364 -0.0365 0.0702 -0.1517 -0.8712 -0.8399 -0.3920 -0.3517 -0.1741 0.1826 24 0.0073 0.0074 -0.0192 0.0417 0.1840 0.1779 0.0298 0.0272 0.0347 -0.0391 25 -0.0002 -0.0002 0.0000 0.0000 -0.0020 -0.0019 -0.0020 -0.0018 -0.0009 0.0010 26 0.0000 0.0000 0.0001 -0.0002 -0.0014 -0.0013 -0.0007 -0.0006 -0.0003 0.0003 27 -0.0011 -0.0005 0.0044 -0.0063 -0.0363 -0.0114 -0.0220 -0.0109 -0.0073 0.0067 28 -0.6503 0.2301 0.1709 -0.2886 -0.5363 -0.0565 -0.2531 -0.0980 -0.0798 0.0956 29 -0.0060 0.0045 0.0263 -0.0256 -0.2067 -0.1223 -0.1974 -0.2311 -0.7075 0.2534 30 -0.0003 -0.0001 0.0002 -0.0003 -0.0021 -0.0009 -0.0016 -0.0008 -0.0011 0.0004 31 -0.0005 -0.0011 0.0019 -0.0074 -0.0127 -0.0359 -0.0132 -0.0207 -0.0063 0.0077 32 0.2110 -0.6603 0.1091 -0.3156 -0.0752 -0.5332 -0.1247 -0.2404 -0.0915 0.0837 33 0.0045 -0.0063 0.0023 -0.0365 -0.1292 -0.2026 -0.2507 -0.1720 -0.2248 0.7178 34 -0.0001 -0.0003 0.0001 -0.0003 -0.0010 -0.0020 -0.0010 -0.0015 -0.0003 0.0012 35 -0.0005 -0.0005 -0.0021 0.0045 -0.0130 -0.0126 0.0114 0.0102 0.0008 -0.0009 36 0.1620 0.1508 -0.1199 0.2588 -0.2041 -0.1966 0.2251 0.2011 0.0206 -0.0226 37 -0.0025 -0.0024 -0.0139 0.0300 -0.0606 -0.0585 -0.2736 -0.2450 0.2535 -0.2692 38 0.0000 0.0000 0.0000 -0.0001 -0.0008 -0.0007 0.0006 0.0005 0.0000 0.0000 39 0.0008 -0.0009 0.0039 0.0018 -0.0247 0.0259 -0.0112 0.0126 -0.0059 -0.0057 40 -0.0068 0.0073 -0.0311 -0.0145 0.1964 -0.2061 0.0887 -0.0999 0.0468 0.0451 41 -0.0353 0.0376 -0.1515 -0.0704 0.8353 -0.8759 0.3492 -0.3932 0.1821 0.1747 42 0.0071 -0.0076 0.0416 0.0194 -0.1764 0.1855 -0.0265 0.0303 -0.0363 -0.0374 43 -0.0002 0.0002 0.0000 0.0000 0.0019 -0.0020 0.0018 -0.0020 0.0010 0.0010 44 0.0000 0.0000 -0.0002 -0.0001 0.0013 -0.0014 0.0006 -0.0007 0.0003 0.0003 45 -0.0010 0.0005 -0.0074 -0.0019 0.0358 -0.0130 0.0206 -0.0133 0.0076 0.0064 46 -0.6569 -0.2107 -0.3167 -0.1099 0.5335 -0.0791 0.2401 -0.1259 0.0840 0.0919 47 -0.0062 -0.0043 -0.0365 -0.0025 0.2014 -0.1309 0.1698 -0.2516 0.7182 0.2218 48 -0.0003 0.0001 -0.0003 -0.0001 0.0020 -0.0010 0.0015 -0.0010 0.0012 0.0003 49 0.0004 -0.0011 0.0062 0.0044 -0.0112 0.0364 -0.0107 0.0220 -0.0066 -0.0074 50 -0.2309 -0.6538 0.2870 0.1701 -0.0528 0.5359 -0.0965 0.2527 -0.0951 -0.0796 51 -0.0046 -0.0062 0.0253 0.0263 -0.1206 0.2079 -0.2293 0.1990 -0.2565 -0.7072 52 0.0001 -0.0003 0.0003 0.0002 -0.0009 0.0021 -0.0008 0.0016 -0.0004 -0.0012 53 -0.0005 0.0005 0.0045 0.0021 0.0125 -0.0131 -0.0102 0.0114 -0.0008 -0.0008 54 0.1583 -0.1563 0.2591 0.1203 0.1955 -0.2047 -0.2012 0.2255 -0.0217 -0.0217 55 -0.0024 0.0025 0.0300 0.0140 0.0580 -0.0609 0.2441 -0.2743 -0.2651 -0.2575 56 0.0000 0.0000 -0.0001 0.0000 0.0007 -0.0008 -0.0005 0.0006 0.0000 0.0000 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 7 0.1881 -0.0047 -0.0088 0.0483 -0.5377 -0.0150 0.1493 0.0074 0.0111 0.6711 8 1.0275 -0.0263 0.0464 -0.2647 -1.8284 -0.0512 0.1178 0.0060 0.0365 2.2149 9 -0.0373 0.0010 -0.0053 0.0301 -0.3995 -0.0111 -0.9871 -0.0487 -0.0017 -0.1005 10 0.0049 0.1896 0.0484 0.0085 0.0149 -0.5347 0.0072 -0.1469 0.6703 -0.0111 11 0.0259 1.0333 -0.2580 -0.0472 0.0504 -1.8174 0.0052 -0.1101 2.2086 -0.0366 12 -0.0009 -0.0382 0.0298 0.0054 0.0113 -0.4026 -0.0486 0.9850 -0.1056 0.0017 13 0.0602 -0.0020 0.0909 -0.5083 -0.5669 -0.0162 0.1954 0.0096 -0.0027 -0.1743 14 0.1431 -0.0046 0.1923 -1.0752 -0.7479 -0.0214 0.1836 0.0090 -0.0032 -0.2098 15 0.0012 0.0645 -0.5070 -0.0908 0.0154 -0.5649 0.0098 -0.1980 -0.1734 0.0031 16 0.0029 0.1512 -1.0715 -0.1919 0.0202 -0.7449 0.0093 -0.1869 -0.2092 0.0037 17 0.0919 -0.0021 -0.0476 0.2659 0.1066 0.0031 -0.0845 -0.0041 0.0075 0.4573 18 -0.0604 0.0016 -0.0155 0.0862 0.4735 0.0133 -0.3626 -0.0178 0.0199 1.2116 19 0.0025 0.0900 0.2659 0.0475 -0.0028 0.1072 -0.0043 0.0874 0.4558 -0.0076 20 -0.0014 -0.0615 0.0855 0.0153 -0.0131 0.4739 -0.0183 0.3704 1.2084 -0.0201 21 -0.0113 -0.0108 0.0086 0.0125 0.0303 0.0319 0.0021 -0.0019 -0.0243 -0.0237 22 0.0885 0.0846 -0.0673 -0.0980 -0.2406 -0.2528 -0.0129 0.0118 0.1938 0.1886 23 0.3108 0.2971 -0.2376 -0.3460 -0.9714 -1.0219 0.0800 -0.0722 0.8216 0.7978 24 -0.1298 -0.1232 0.0845 0.1220 1.0977 1.1576 -0.2998 0.2720 -0.8295 -0.8018 25 0.0011 0.0011 -0.0008 -0.0012 -0.0205 -0.0217 0.0038 -0.0034 0.0209 0.0202 26 0.0006 0.0006 -0.0005 -0.0007 -0.0014 -0.0014 -0.0002 0.0002 0.0011 0.0010 27 0.0029 0.0184 -0.0203 -0.0138 -0.0192 -0.0457 0.0099 -0.0020 0.0322 0.0111 28 -0.0554 0.2452 -0.2348 -0.0974 -0.2031 -0.5087 0.2797 -0.1250 0.4144 0.1202 29 -0.6676 0.4248 0.0078 0.2103 -0.2020 -0.3587 0.3443 -0.0945 0.3154 0.0542 30 -0.0001 0.0015 -0.0009 -0.0010 -0.0033 -0.0049 0.0013 0.0017 0.0031 0.0006 31 0.0182 0.0018 -0.0057 -0.0240 -0.0447 -0.0214 0.0030 -0.0097 0.0120 0.0318 32 0.2376 -0.0706 -0.0082 -0.2555 -0.4970 -0.2280 0.1524 -0.2668 0.1331 0.4087 33 0.3871 -0.6907 0.1900 0.0815 -0.3444 -0.2196 0.1285 -0.3349 0.0651 0.3104 34 0.0015 -0.0002 -0.0006 -0.0011 -0.0047 -0.0035 -0.0016 -0.0015 0.0006 0.0030 35 0.0052 0.0049 0.0121 0.0174 -0.0014 -0.0015 -0.0032 0.0029 0.0173 0.0169 36 0.0810 0.0756 0.2309 0.3314 0.0120 0.0130 0.0040 -0.0023 0.2368 0.2299 37 0.2810 0.2627 0.5711 0.8149 -0.0329 -0.0344 0.0215 -0.0184 0.1904 0.1842 38 0.0006 0.0006 0.0011 0.0016 -0.0015 -0.0016 -0.0007 0.0006 0.0016 0.0015 39 -0.0108 0.0114 -0.0123 0.0087 0.0320 -0.0301 0.0019 0.0021 0.0235 -0.0245 40 0.0842 -0.0891 0.0969 -0.0684 -0.2542 0.2389 -0.0117 -0.0130 -0.1875 0.1949 41 0.2959 -0.3130 0.3419 -0.2414 -1.0263 0.9656 0.0726 0.0799 -0.7948 0.8246 42 -0.1237 0.1299 -0.1214 0.0850 1.1603 -1.0944 -0.2717 -0.3004 0.8025 -0.8288 43 0.0011 -0.0011 0.0012 -0.0008 -0.0217 0.0205 0.0034 0.0038 -0.0202 0.0209 44 0.0006 -0.0006 0.0007 -0.0005 -0.0015 0.0014 -0.0002 -0.0002 -0.0010 0.0011 45 0.0020 -0.0185 0.0238 -0.0058 -0.0217 0.0446 0.0097 0.0029 -0.0318 0.0122 46 -0.0672 -0.2421 0.2539 -0.0094 -0.2309 0.4964 0.2662 0.1520 -0.4102 0.1339 47 -0.6882 -0.3901 -0.0791 0.1955 -0.2217 0.3470 0.3334 0.1280 -0.3133 0.0647 48 -0.0002 -0.0015 0.0011 -0.0006 -0.0036 0.0047 0.0014 -0.0016 -0.0030 0.0007 49 -0.0181 0.0028 -0.0136 0.0205 0.0458 -0.0188 -0.0020 -0.0100 0.0110 -0.0322 50 -0.2409 -0.0580 -0.0957 0.2369 0.5088 -0.1996 -0.1254 -0.2806 0.1195 -0.4129 51 -0.4212 -0.6703 0.2070 -0.0091 0.3562 -0.2000 -0.0950 -0.3460 0.0548 -0.3123 52 -0.0015 -0.0001 -0.0009 0.0009 0.0049 -0.0033 0.0017 -0.0013 0.0005 -0.0030 53 0.0049 -0.0051 -0.0174 0.0121 -0.0015 0.0014 -0.0028 -0.0032 -0.0168 0.0174 54 0.0766 -0.0791 -0.3320 0.2311 0.0128 -0.0124 0.0037 0.0026 -0.2289 0.2374 55 0.2661 -0.2753 -0.8190 0.5669 -0.0348 0.0326 0.0195 0.0203 -0.1841 0.1902 56 0.0006 -0.0006 -0.0016 0.0011 -0.0016 0.0015 -0.0006 -0.0007 -0.0015 0.0016 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 7 -0.4160 0.0014 0.0145 -0.0016 0.0366 -0.0015 0.0025 -0.1087 -0.1657 -0.0007 8 -1.2944 0.0045 0.0328 -0.0035 0.2074 -0.0084 0.0054 -0.2260 -0.5155 -0.0022 9 -0.0079 0.0000 0.0024 -0.0003 0.0343 -0.0014 -0.0002 0.0076 -0.0035 0.0000 10 0.0014 0.4147 -0.0017 -0.0159 0.0015 0.0355 -0.1100 -0.0025 0.0007 -0.1653 11 0.0044 1.2894 -0.0041 -0.0372 0.0085 0.2061 -0.2322 -0.0052 0.0022 -0.5136 12 0.0000 0.0074 -0.0003 -0.0026 0.0014 0.0347 0.0070 0.0002 0.0000 -0.0034 13 -0.1672 0.0007 0.0495 -0.0054 -0.0123 0.0005 -0.0005 0.0213 -0.0672 -0.0004 14 -0.2012 0.0009 0.0683 -0.0074 -0.0122 0.0005 -0.0008 0.0375 -0.0806 -0.0004 15 0.0004 0.1670 -0.0055 -0.0500 -0.0005 -0.0120 0.0210 0.0005 0.0002 -0.0671 16 0.0005 0.2009 -0.0075 -0.0689 -0.0004 -0.0116 0.0370 0.0009 0.0003 -0.0804 17 -0.0812 0.0002 -0.0095 0.0011 0.0317 -0.0013 0.0004 -0.0163 -0.0313 -0.0001 18 -0.1057 0.0003 -0.0026 0.0003 0.0368 -0.0015 0.0002 -0.0112 -0.0383 -0.0002 19 0.0003 0.0806 0.0010 0.0093 0.0013 0.0317 -0.0170 -0.0004 0.0001 -0.0311 20 0.0004 0.1049 0.0002 0.0024 0.0015 0.0369 -0.0120 -0.0003 0.0002 -0.0380 21 0.0176 -0.0176 -0.0006 0.0008 -0.0019 -0.0017 0.0025 0.0025 0.0070 0.0070 22 -0.1402 0.1406 0.0045 -0.0061 0.0145 0.0131 -0.0195 -0.0198 -0.0560 -0.0562 23 -0.5971 0.5995 0.0126 -0.0180 0.0382 0.0341 -0.0925 -0.0943 -0.2380 -0.2395 24 0.4943 -0.4976 -0.0016 0.0037 -0.0010 0.0003 0.0924 0.0953 0.1923 0.1939 25 0.7464 -0.7518 0.0036 -0.0038 0.0134 0.0131 0.0518 0.0540 0.0385 0.0390 26 0.0007 -0.0008 0.0001 -0.0001 0.0002 0.0002 0.0005 0.0005 -0.7117 -0.7179 27 -0.0119 0.0247 0.0008 -0.0012 -0.0007 0.0029 -0.0022 -0.0023 -0.0048 -0.0099 28 -0.1632 0.3025 0.0075 -0.0148 -0.0359 0.0366 -0.0384 -0.0470 -0.0656 -0.1205 29 -0.1419 0.2243 0.0034 -0.0156 -0.0530 0.0338 -0.0495 -0.0520 -0.0568 -0.0899 30 -0.0235 0.0213 0.0663 0.4128 0.6095 -0.2873 0.5049 0.3593 0.0050 0.0041 31 -0.0246 0.0120 0.0009 -0.0010 0.0029 -0.0010 -0.0023 -0.0022 -0.0098 -0.0049 32 -0.3006 0.1643 0.0116 -0.0106 0.0334 -0.0404 -0.0450 -0.0388 -0.1196 -0.0663 33 -0.2221 0.1431 0.0137 -0.0067 0.0295 -0.0571 -0.0490 -0.0506 -0.0889 -0.0575 34 -0.0208 0.0237 -0.4144 0.0241 -0.2457 0.6370 0.3256 0.5182 0.0039 0.0050 35 -0.0055 0.0055 -0.0008 0.0010 0.0017 0.0016 -0.0022 -0.0022 -0.0022 -0.0022 36 -0.0742 0.0743 -0.0171 0.0211 0.0249 0.0226 -0.0391 -0.0403 -0.0297 -0.0298 37 -0.0707 0.0709 -0.0209 0.0260 0.0251 0.0228 -0.0442 -0.0456 -0.0281 -0.0283 38 -0.0167 0.0168 0.5097 -0.6321 -0.2270 -0.2048 0.3526 0.3629 0.0034 0.0034 39 0.0177 0.0175 -0.0008 -0.0007 -0.0017 0.0019 -0.0026 0.0024 0.0071 -0.0070 40 -0.1412 -0.1395 0.0057 0.0050 0.0133 -0.0142 0.0204 -0.0189 -0.0564 0.0557 41 -0.6011 -0.5952 0.0162 0.0148 0.0352 -0.0370 0.0968 -0.0901 -0.2401 0.2373 42 0.4977 0.4941 -0.0024 -0.0033 -0.0009 -0.0003 -0.0968 0.0910 0.1939 -0.1922 43 0.7517 0.7465 0.0043 0.0030 0.0124 -0.0142 -0.0543 0.0516 0.0389 -0.0386 44 0.0008 0.0008 0.0001 0.0001 0.0002 -0.0003 -0.0005 0.0005 -0.7179 0.7118 45 -0.0121 -0.0246 0.0010 0.0010 -0.0009 -0.0029 0.0023 -0.0022 -0.0049 0.0098 46 -0.1652 -0.3013 0.0105 0.0128 -0.0389 -0.0335 0.0406 -0.0453 -0.0666 0.1199 47 -0.1435 -0.2233 0.0067 0.0145 -0.0557 -0.0293 0.0518 -0.0498 -0.0576 0.0894 48 -0.0237 -0.0212 -0.0242 -0.4169 0.6314 0.2363 -0.5206 0.3361 0.0050 -0.0040 49 0.0247 0.0118 -0.0011 -0.0008 -0.0029 -0.0008 -0.0024 0.0021 0.0099 -0.0048 50 0.3017 0.1622 -0.0136 -0.0079 -0.0365 -0.0375 -0.0468 0.0367 0.1202 -0.0652 51 0.2231 0.1415 -0.0148 -0.0036 -0.0340 -0.0546 -0.0513 0.0483 0.0894 -0.0567 52 0.0209 0.0236 0.4094 -0.0659 0.2968 0.6152 0.3494 -0.5023 -0.0040 0.0050 53 -0.0055 -0.0054 -0.0010 -0.0008 0.0016 -0.0017 0.0023 -0.0021 -0.0022 0.0022 54 -0.0746 -0.0736 -0.0212 -0.0170 0.0230 -0.0246 0.0409 -0.0385 -0.0299 0.0295 55 -0.0711 -0.0703 -0.0260 -0.0208 0.0232 -0.0248 0.0462 -0.0435 -0.0283 0.0280 56 -0.0168 -0.0166 0.6341 0.5074 -0.2096 0.2228 -0.3688 0.3461 0.0034 -0.0034 ***** SPIN 2 ***** === A === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 10 0.0000 0.0000 0.0004 -0.0007 0.0002 0.0002 0.0005 0.0000 0.0000 0.0000 11 -0.0001 -0.0001 0.0005 -0.0021 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0003 0.0001 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0002 0.0003 -0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 15 0.0000 0.0001 0.0001 0.0010 -0.0004 0.0002 0.0006 0.0000 0.0000 0.0002 16 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 -0.0007 0.0002 -0.0002 -0.0006 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 -0.0008 0.0003 -0.0003 -0.0008 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0000 21 0.0000 0.0000 0.0000 -0.0003 -0.0009 0.0005 -0.0002 0.0000 0.0000 -0.0002 22 0.0000 0.0000 0.0000 -0.0004 -0.0010 0.0008 -0.0003 0.0000 0.0000 -0.0002 23 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 24 0.0000 0.0000 -0.0001 -0.0005 0.0002 -0.0003 -0.0007 0.0000 0.0000 -0.0001 25 0.0000 0.0000 -0.0004 -0.0003 0.0001 -0.0001 -0.0004 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 28 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 -0.1104 0.9939 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.4226 -0.9066 0.0085 0.0039 0.0000 0.0000 0.0004 31 0.0000 0.0001 -0.0001 0.0008 -0.0014 0.0000 0.0002 0.0000 0.0000 -0.0001 32 0.0000 -0.0001 0.0000 -0.0005 0.0008 -0.0004 -0.0004 0.0000 0.0000 0.0000 33 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0027 -0.0058 -0.6345 -0.2918 -0.3658 0.6046 0.0898 36 0.0000 0.0000 -0.0001 0.0003 -0.0008 -0.0003 0.0000 -0.0003 0.0001 0.0000 37 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0003 0.0000 0.0000 38 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 39 0.0000 0.0000 0.0000 0.0027 -0.0058 -0.6320 -0.2906 0.3663 -0.6054 0.0978 40 0.0000 0.0000 -0.0001 0.0003 -0.0008 -0.0003 0.0000 0.0003 -0.0001 0.0000 41 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0003 0.0000 0.0000 42 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 43 0.0000 0.0000 0.0000 0.0009 -0.0019 -0.1529 -0.0704 0.0038 -0.0064 -0.7774 44 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0001 0.0000 0.0000 0.0000 -0.0003 45 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 -0.0002 46 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 47 0.9939 0.1104 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 48 0.0000 0.0000 0.0000 0.9067 0.4226 -0.0039 0.0085 0.0000 0.0000 -0.0003 49 0.0001 0.0000 -0.0001 0.0015 0.0006 0.0001 0.0001 0.0000 0.0000 0.0002 50 -0.0001 0.0000 0.0000 -0.0009 -0.0003 0.0000 -0.0005 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 52 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.0000 0.0058 0.0027 0.2918 -0.6345 0.6045 0.3658 -0.0698 54 0.0000 0.0000 -0.0001 0.0008 0.0004 0.0002 -0.0002 0.0004 0.0000 0.0000 55 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0003 -0.0002 0.0000 56 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 57 0.0000 0.0000 0.0000 -0.0058 -0.0027 -0.2907 0.6320 0.6054 0.3663 0.0760 58 0.0000 0.0000 0.0001 -0.0007 -0.0004 -0.0002 0.0002 0.0004 0.0000 0.0000 59 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0003 -0.0002 0.0000 60 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 -0.0001 -0.0001 0.0000 0.0000 61 0.0000 0.0000 0.0000 0.0019 0.0009 0.0700 -0.1525 -0.0063 -0.0039 0.6061 62 0.0000 0.0000 0.0000 0.0003 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0002 63 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0001 0.0000 0.0000 0.0001 64 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 10 0.0001 0.9946 0.0352 0.1452 0.0686 0.0000 0.0789 0.0000 0.0027 0.1603 11 0.0000 -0.0086 0.0119 0.0117 -0.1041 0.0000 0.1442 0.0000 -0.0030 -0.2274 12 0.0001 -0.0029 0.0033 0.0004 -0.0461 0.0000 0.0506 0.0000 -0.0014 -0.1114 13 0.0000 -0.0004 -0.0028 -0.0097 -0.0045 0.0000 -0.0072 0.0000 -0.0002 -0.0129 14 0.0004 0.0131 -0.9720 0.2827 -0.0460 0.0000 0.1152 -0.0001 0.0008 0.0321 15 0.0015 -0.0021 0.0081 0.0137 0.0318 0.0000 0.0518 0.0000 0.0014 0.0844 16 0.0001 0.0002 0.0009 0.0104 -0.0067 0.0000 0.0093 0.0000 0.0000 -0.0044 17 -0.0002 -0.0021 0.0269 0.1397 -0.0910 0.0000 0.5710 -0.0002 0.0016 0.0139 18 -0.0001 0.0015 -0.0051 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0.0008 0.0001 -0.0030 -0.0021 0.0039 0.0066 -0.0063 -0.0058 58 -0.0001 -0.0032 -0.0013 0.0043 0.0516 0.0501 -0.1132 -0.3011 0.3087 0.3424 59 -0.0001 0.0000 0.0022 0.0012 -0.0129 -0.0083 0.0160 0.0199 -0.0319 -0.0211 60 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0002 0.0001 0.0001 0.0000 -0.0001 61 -0.7774 -0.0001 -0.0002 -0.0004 0.0012 0.0015 -0.0043 -0.0046 0.0000 0.0014 62 -0.0003 0.0014 -0.0041 -0.0021 -0.0134 -0.0131 0.1257 0.1595 -0.0009 -0.0673 63 -0.0002 0.0002 -0.0025 -0.0031 0.0063 0.0101 -0.0233 -0.0246 0.0001 0.0043 64 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 0.0363 0.0000 0.0000 -0.0004 0.0001 -0.0575 -0.2537 -0.1778 0.3822 0.5276 11 -0.0358 0.0000 0.0000 0.0003 -0.0001 0.0224 -1.4999 -0.4426 0.7884 1.1664 12 -0.0122 0.0000 0.0000 0.0001 -0.0001 0.0627 0.3882 -0.5005 1.1233 0.3949 13 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0037 0.0159 -0.0028 0.0006 -0.0136 14 0.1188 0.0000 0.0000 -0.0001 0.0003 -0.1731 0.0119 0.2279 0.2803 -0.2447 15 -0.0861 0.0000 0.0000 0.0002 -0.0005 0.3180 0.1092 1.3141 0.7787 -0.6468 16 0.0192 0.0000 0.0000 0.0000 0.0001 -0.0298 0.0026 0.0235 0.0346 0.0171 17 -0.0600 0.0000 0.0000 0.0006 -0.0014 0.8755 -0.0900 -0.4058 -0.4334 0.5019 18 -0.0539 0.0000 0.0000 -0.0001 -0.0001 0.0392 0.0512 0.0747 -0.2402 1.1827 19 0.0006 0.0000 0.0001 0.8835 0.0000 -0.0009 0.0014 0.0009 -0.0004 -0.0009 20 0.0001 0.0000 0.0000 -0.0476 0.0000 -0.0001 -0.0001 0.0003 0.0004 0.0009 21 0.0000 0.0102 -0.0008 0.0000 0.9572 0.0016 -0.0001 0.0000 0.0000 0.0004 22 0.0000 0.0323 0.0002 0.0000 -0.0338 -0.0001 0.0001 0.0000 -0.0001 0.0006 23 0.0007 0.0000 0.0000 0.0000 0.0000 0.0277 0.0376 -0.0711 -0.1319 0.1104 24 0.0607 -0.0001 0.0000 -0.0002 -0.0003 0.2389 0.3297 -0.5827 -0.9397 0.6385 25 -0.0014 0.0000 0.0000 0.0000 -0.0001 0.0584 0.0551 -0.1272 -0.2450 0.2370 26 0.0001 0.0000 0.0000 0.0000 0.0000 0.0015 0.0021 -0.0041 -0.0072 0.0058 27 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0.0003 -0.0011 53 0.0004 -0.0013 0.0016 -0.0049 -0.0111 -0.0034 0.0109 0.0202 -0.0132 -0.0300 54 0.1290 -0.2133 0.5376 -0.3692 -0.4190 -0.0986 0.2141 0.3532 -0.2691 -0.3145 55 0.0048 -0.0064 0.0054 -0.0338 -0.0418 -0.0175 0.0433 0.0982 -0.0230 -0.3930 56 0.0001 -0.0002 0.0001 -0.0001 -0.0005 -0.0001 0.0006 0.0010 -0.0006 -0.0022 57 -0.0004 0.0013 0.0016 -0.0050 0.0111 0.0034 -0.0109 -0.0202 0.0132 0.0298 58 -0.1294 0.2092 0.5416 -0.3711 0.4173 0.0984 -0.2129 -0.3517 0.2681 0.3121 59 -0.0048 0.0063 0.0054 -0.0340 0.0414 0.0175 -0.0434 -0.0981 0.0228 0.3915 60 -0.0001 0.0002 0.0001 -0.0001 0.0005 0.0001 -0.0006 -0.0010 0.0006 0.0022 61 0.0031 0.0000 0.0000 0.0000 -0.0065 -0.0106 0.0028 -0.0085 -0.0105 -0.0199 62 -0.5842 0.6655 0.0019 0.0006 -0.2497 -0.3862 0.0654 -0.2187 -0.2264 -0.2546 63 0.0120 0.0047 0.0001 0.0001 -0.0299 -0.0554 0.0060 0.0126 0.0127 -0.1666 64 -0.0001 0.0001 0.0000 0.0000 -0.0002 -0.0002 0.0001 -0.0004 -0.0005 -0.0012 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 0.0001 0.0052 0.0035 0.1170 0.0009 -0.7854 0.0000 0.0003 0.5097 0.0005 11 0.0001 0.0101 0.0080 0.2122 0.0013 -1.0991 0.0000 0.0009 1.9498 0.0016 12 0.0001 0.0031 0.0017 0.1278 0.0006 -0.5639 0.0000 -0.0001 -0.2134 -0.0001 13 0.0000 -0.0002 -0.0002 -0.0013 0.0000 0.0287 0.0000 0.0000 -0.0081 0.0001 14 -0.0002 -0.0005 -0.0007 0.2410 -0.0001 -0.0651 0.0000 -0.0002 -0.3370 0.0000 15 -0.0006 -0.0014 -0.0016 1.0061 0.0000 -0.2094 0.0000 -0.0006 -0.8173 0.0000 16 0.0000 0.0000 -0.0001 -0.0200 0.0000 -0.0186 0.0000 -0.0001 -0.1267 0.0000 17 0.0001 0.0000 0.0013 0.0580 -0.0001 0.3077 0.0000 0.0002 0.5198 0.0007 18 0.0005 -0.0015 0.0016 0.1779 -0.0005 0.7077 0.0000 0.0002 0.6013 0.0008 19 0.0000 -0.1337 -0.4799 -0.0009 0.0000 -0.0018 -0.0001 0.0000 -0.0014 -0.0001 20 0.0001 -0.8599 -1.1213 -0.0020 0.0000 -0.0071 -0.0002 0.0001 -0.0011 -0.0001 21 -0.6382 0.0000 0.0000 -0.0001 -0.0510 -0.0001 -0.0068 -0.7442 0.0000 1.1499 22 -1.1428 0.0000 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0.0270 0.0327 48 0.2061 -0.0008 -0.0009 0.0084 -0.0069 -0.0243 0.0015 0.2271 -0.2171 -0.2621 49 0.8194 -0.0035 -0.0032 0.0216 -0.0150 -0.0438 0.0052 0.7861 -0.9341 -1.1178 50 -0.1171 0.0012 0.0023 0.0149 0.0195 -0.1823 -0.0039 -0.2699 1.1497 1.3205 51 0.0040 0.0000 0.0000 0.0001 -0.0005 0.0004 0.0001 0.0042 -0.0167 -0.0240 52 0.0014 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0015 -0.0012 -0.0015 53 0.0332 0.0170 0.0186 0.0004 -0.0008 0.0062 0.0069 0.0339 -0.0283 -0.0438 54 0.3295 0.2810 0.2490 0.0125 0.0060 0.1472 0.1963 0.2139 -0.3148 -0.5333 55 0.4878 -0.1907 0.5036 0.1096 0.0332 0.5404 0.6730 -0.3280 -0.1394 -0.4350 56 0.0026 0.0008 0.0009 0.0000 -0.0002 0.0011 0.0020 0.0017 -0.0020 -0.0050 57 -0.0330 0.0174 0.0190 -0.0003 0.0008 -0.0059 0.0064 -0.0336 0.0282 0.0436 58 -0.3275 0.2856 0.2531 -0.0112 -0.0062 -0.1421 0.1923 -0.2113 0.3127 0.5335 59 -0.4872 -0.1843 0.5086 -0.1089 -0.0334 -0.5386 0.6727 0.3253 0.1363 0.4388 60 -0.0026 0.0008 0.0010 0.0000 0.0002 -0.0011 0.0019 -0.0017 0.0020 0.0050 61 0.0204 -0.0001 -0.0001 -0.0132 0.0014 -0.0031 0.0002 0.0262 -0.0100 -0.0261 62 0.2462 -0.0007 -0.0014 -0.2250 0.0741 -0.0169 0.0023 0.3192 -0.1220 -0.3264 63 0.1513 -0.0003 -0.0005 -0.8245 0.7848 0.1172 0.0018 0.2665 -0.0432 -0.2348 64 0.0015 0.0000 0.0000 -0.0012 0.0009 0.0000 0.0000 0.0023 -0.0002 -0.0022 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 -0.6779 -0.2055 1.0268 0.2779 -0.3993 0.0000 -0.0010 -0.0178 -0.0001 0.1364 11 -1.4478 -0.2395 1.8624 -0.1317 -1.1241 0.0001 -0.0016 -0.0290 0.0000 0.0584 12 -0.1639 -0.1954 0.6234 0.3156 0.0778 0.0000 -0.0002 0.0007 0.0000 0.1065 13 -0.1312 -0.0155 -0.7029 0.8291 0.0731 0.0000 0.0000 -0.0004 0.0000 0.0325 14 0.0641 0.0562 0.5977 0.7477 0.1748 0.0001 0.0002 0.0775 0.0000 0.0568 15 0.8222 0.8475 0.8711 1.4965 0.5022 0.0003 0.0005 0.2936 0.0000 0.2028 16 -0.3047 0.9571 -0.4813 -0.5061 -0.0201 0.0000 0.0001 0.0322 0.0000 -0.0122 17 -0.6143 -0.1374 -0.3463 -0.8605 -0.3010 0.0000 0.0001 -0.0083 0.0000 -0.1515 18 -0.9214 -0.3409 -0.0704 -0.7502 -0.3409 0.0000 0.0001 -0.0001 0.0000 -0.1786 19 0.0018 0.0002 -0.0013 0.0015 0.0008 0.0000 -0.0403 0.0000 0.0000 0.0003 20 0.0024 0.0003 -0.0015 0.0020 0.0007 0.0000 -0.0488 -0.0001 0.0000 0.0005 21 0.0001 0.0001 0.0003 -0.0001 -0.0001 0.4156 0.0000 0.0000 0.0297 0.0000 22 0.0001 0.0001 0.0004 -0.0001 -0.0002 0.4427 0.0000 0.0000 0.0346 0.0000 23 -0.0963 -0.0628 -0.1674 -0.1781 -0.0347 0.0000 0.0000 -0.0150 0.0000 -0.0316 24 -0.5277 -0.3352 -1.2516 -1.3675 -0.2097 -0.0001 0.0001 -0.1022 0.0000 -0.1963 25 -0.1744 -0.6539 -1.3982 -1.3835 -0.1152 -0.0001 0.0000 -0.0754 0.0000 -0.1089 26 -0.0054 -0.0017 -0.0011 -0.0020 0.0008 0.0000 0.0000 0.0047 0.0000 0.0029 27 0.0760 0.4257 -0.5990 -0.6043 -0.0332 0.0000 0.0000 0.0070 0.0000 -0.0304 28 0.8887 0.5709 -0.6750 -0.4526 -0.0128 0.0000 0.0000 0.0117 0.0000 -0.0029 29 -0.0224 -0.0097 0.0093 -0.0197 -0.0151 -0.0118 0.0000 -0.0013 -0.0009 -0.0036 30 0.1799 0.0762 -0.0779 0.1573 0.1211 0.0953 0.0001 0.0104 0.0073 0.0290 31 0.7514 0.2614 -0.3367 0.6137 0.5140 0.4265 0.0005 0.0380 0.0322 0.1110 32 -0.6519 -0.1269 0.2151 -0.3975 -0.4043 -0.3767 -0.0004 -0.0239 -0.0261 -0.0639 33 0.0109 0.0033 -0.0066 0.0167 -0.7384 -0.7408 -0.0001 -0.0081 -0.0103 -0.0095 34 0.0011 0.0005 -0.0004 0.0009 -0.0004 -0.0007 0.0000 0.0000 -0.0001 0.0001 35 0.0277 0.0134 -0.0256 0.0266 0.0167 0.0162 -0.0001 0.0017 0.0012 0.0032 36 0.3053 0.1104 -0.2531 0.2427 0.1858 0.2160 -0.0049 0.0203 0.0157 0.0172 37 0.0969 0.0549 -0.1332 0.0831 0.1129 0.1799 -0.0057 0.0178 0.0117 -0.0181 38 0.0003 0.0017 -0.0024 0.0003 -0.0026 0.0247 -0.5019 -0.1775 -0.0360 0.4709 39 0.0277 0.0134 -0.0256 0.0266 0.0167 0.0161 0.0001 0.0016 0.0012 0.0032 40 0.3045 0.1098 -0.2526 0.2422 0.1845 0.2161 0.0052 0.0201 0.0157 0.0176 41 0.0956 0.0543 -0.1329 0.0823 0.1117 0.1805 0.0059 0.0177 0.0117 -0.0181 42 0.0003 0.0017 -0.0024 0.0003 -0.0028 0.0249 0.4976 -0.1788 -0.0360 0.4750 43 0.0148 -0.0075 -0.0147 0.0079 0.0060 0.0091 0.0000 -0.0026 0.0014 0.0011 44 0.1514 -0.1484 -0.1895 0.0378 0.0657 0.1132 0.0000 -0.0452 0.0340 0.0020 45 0.0294 -0.2302 -0.1479 -0.0424 0.0314 0.0806 0.0000 -0.0507 0.0495 -0.0146 46 0.0002 -0.0032 -0.0021 -0.0015 -0.0073 0.0045 -0.0002 0.6646 -0.7098 0.2531 47 -0.0224 -0.0097 0.0094 -0.0197 -0.0151 0.0118 0.0000 -0.0013 0.0009 -0.0036 48 0.1799 0.0761 -0.0781 0.1574 0.1212 -0.0953 0.0001 0.0104 -0.0073 0.0290 49 0.7512 0.2611 -0.3374 0.6139 0.5143 -0.4266 0.0005 0.0380 -0.0322 0.1111 50 -0.6514 -0.1267 0.2155 -0.3976 -0.4044 0.3767 -0.0004 -0.0238 0.0261 -0.0641 51 0.0109 0.0033 -0.0067 0.0167 -0.7384 0.7408 -0.0001 -0.0081 0.0103 -0.0095 52 0.0011 0.0005 -0.0004 0.0009 -0.0004 0.0007 0.0000 0.0000 0.0001 0.0001 53 0.0277 0.0134 -0.0257 0.0267 0.0167 -0.0162 -0.0001 0.0017 -0.0012 0.0032 54 0.3052 0.1103 -0.2534 0.2428 0.1859 -0.2160 -0.0049 0.0203 -0.0157 0.0173 55 0.0967 0.0548 -0.1333 0.0831 0.1130 -0.1799 -0.0057 0.0178 -0.0117 -0.0180 56 0.0003 0.0017 -0.0024 0.0003 -0.0026 -0.0247 -0.5019 -0.1774 0.0358 0.4704 57 -0.0277 -0.0134 0.0256 -0.0266 -0.0167 0.0162 -0.0001 -0.0016 0.0012 -0.0032 58 -0.3044 -0.1098 0.2529 -0.2423 -0.1846 0.2162 -0.0052 -0.0201 0.0157 -0.0177 59 -0.0954 -0.0542 0.1329 -0.0824 -0.1118 0.1805 -0.0059 -0.0177 0.0117 0.0179 60 -0.0003 -0.0017 0.0024 -0.0003 0.0028 0.0249 -0.4977 0.1786 -0.0358 -0.4745 61 0.0148 -0.0075 -0.0147 0.0078 0.0060 -0.0091 0.0000 -0.0026 -0.0014 0.0011 62 0.1509 -0.1485 -0.1896 0.0375 0.0657 -0.1132 0.0000 -0.0452 -0.0339 0.0019 63 0.0291 -0.2303 -0.1479 -0.0425 0.0314 -0.0806 0.0000 -0.0507 -0.0495 -0.0147 64 0.0002 -0.0032 -0.0021 -0.0015 -0.0073 -0.0044 -0.0002 0.6644 0.7099 0.2533 MOs : 51 52 53 54 55 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 10 0.0000 0.0000 0.3134 0.1560 0.0000 11 0.0001 0.0000 0.4282 0.4414 0.0000 12 0.0000 0.0000 0.1970 -0.0310 0.0000 13 0.0000 0.0000 0.0149 -0.0254 0.0000 14 -0.0001 0.0000 0.3468 -0.0691 0.0000 15 -0.0002 0.0000 0.7270 -0.2007 -0.0001 16 0.0000 0.0000 -0.1023 0.0064 0.0000 17 0.0001 0.0000 -0.3039 0.1191 0.0000 18 0.0001 0.0000 -0.2665 0.1350 0.0000 19 0.0000 0.0000 0.0001 -0.0003 0.0000 20 0.0000 0.0000 0.0001 -0.0003 0.0000 21 0.0571 -0.0014 0.0000 0.0000 -0.1632 22 0.1060 -0.0022 0.0001 0.0001 -0.1741 23 0.0000 0.0000 -0.0976 0.0140 0.0000 24 0.0001 0.0000 -0.7251 0.0845 0.0000 25 0.0000 0.0000 -0.5813 0.0453 0.0000 26 0.0000 0.0000 -1.0507 0.0056 0.0000 27 0.0000 0.0000 -0.2407 0.0124 0.0000 28 0.0000 0.0000 -0.2093 0.0048 0.0000 29 -0.0011 0.0000 -0.0038 0.0059 0.0047 30 0.0082 -0.0003 0.0291 -0.0478 -0.0377 31 -0.0038 -0.0008 0.1002 -0.2024 -0.1690 32 0.0593 -0.0003 -0.0556 0.1557 0.1455 33 0.0550 -0.0007 -0.0077 0.0279 0.0309 34 0.0007 0.0000 -0.0005 -0.7128 -0.7132 35 0.0006 0.0023 0.0020 -0.0066 -0.0065 36 -0.0319 0.0600 0.0129 -0.0728 -0.0858 37 -0.0641 0.0843 -0.0002 -0.0449 -0.0715 38 0.4959 -0.5155 0.0034 -0.0008 0.0055 39 0.0005 -0.0023 0.0020 -0.0066 -0.0064 40 -0.0344 -0.0595 0.0128 -0.0723 -0.0859 41 -0.0672 -0.0824 -0.0003 -0.0444 -0.0718 42 0.5128 0.4986 0.0035 -0.0009 0.0055 43 0.0020 0.0000 -0.0030 -0.0023 -0.0036 44 0.0241 -0.0005 -0.0586 -0.0251 -0.0445 45 0.0189 -0.0004 -0.0682 -0.0121 -0.0319 46 -0.0514 0.0009 0.0139 -0.0018 0.0008 47 0.0011 0.0000 -0.0038 0.0060 -0.0047 48 -0.0083 0.0003 0.0291 -0.0478 0.0377 49 0.0035 0.0008 0.1001 -0.2025 0.1690 50 -0.0591 0.0003 -0.0556 0.1557 -0.1455 51 -0.0550 0.0007 -0.0077 0.0279 -0.0309 52 -0.0007 0.0000 -0.0005 -0.7128 0.7132 53 -0.0006 -0.0023 0.0020 -0.0066 0.0065 54 0.0318 -0.0600 0.0129 -0.0728 0.0859 55 0.0641 -0.0843 -0.0002 -0.0449 0.0715 56 -0.4965 0.5155 0.0034 -0.0008 -0.0055 57 0.0005 -0.0023 -0.0020 0.0066 -0.0064 58 -0.0343 -0.0595 -0.0128 0.0723 -0.0859 59 -0.0671 -0.0824 0.0004 0.0444 -0.0718 60 0.5133 0.4986 -0.0035 0.0009 0.0055 61 -0.0020 0.0000 -0.0030 -0.0023 0.0036 62 -0.0241 0.0005 -0.0587 -0.0251 0.0444 63 -0.0189 0.0004 -0.0682 -0.0121 0.0319 64 0.0513 -0.0009 0.0139 -0.0018 -0.0008 === B === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 7 0.0000 0.0000 -0.0005 -0.0005 -0.0002 -0.0002 0.0002 0.0002 0.0001 -0.0001 8 0.0001 -0.0001 -0.0018 -0.0018 -0.0002 -0.0002 0.0008 0.0008 0.0003 -0.0003 9 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 10 0.0000 0.0000 0.0005 -0.0005 -0.0002 0.0002 0.0002 -0.0002 0.0001 0.0001 11 -0.0001 -0.0001 0.0018 -0.0018 -0.0002 0.0002 0.0008 -0.0008 0.0004 0.0003 12 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 13 0.0000 0.0000 -0.0003 -0.0003 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0002 14 0.0000 0.0000 -0.0003 -0.0003 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0003 15 0.0000 0.0000 0.0003 -0.0003 0.0001 -0.0001 0.0000 0.0000 -0.0002 -0.0002 16 0.0000 0.0000 0.0003 -0.0003 0.0001 -0.0001 0.0001 -0.0001 -0.0003 -0.0002 17 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0001 -0.0001 18 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 19 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0001 20 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0000 21 -0.0028 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 -0.0044 -1.0003 0.0092 -0.0001 0.0001 0.0000 -0.0005 0.0001 23 0.0000 -0.0001 0.0000 -0.0019 -0.0007 0.0000 0.0004 0.0000 0.0002 0.0000 24 0.0000 0.0001 0.0000 0.0011 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 25 0.0000 0.0000 0.0000 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 -0.0064 -0.6983 0.0054 -0.0003 -0.7066 -0.1132 0.0133 28 0.0000 -0.0001 0.0002 -0.0009 -0.0005 -0.0001 0.0001 -0.0003 0.0000 0.0001 29 0.0000 0.0000 0.0002 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0001 30 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 31 0.0000 0.0000 0.0000 -0.0064 -0.6956 0.0054 0.0003 0.7076 -0.1232 0.0156 32 0.0000 -0.0001 -0.0002 -0.0009 -0.0005 0.0001 0.0001 0.0003 0.0000 -0.0001 33 0.0000 0.0000 -0.0002 -0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 34 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 35 0.0000 0.0000 0.0000 -0.0021 -0.1684 0.0013 0.0008 0.0074 0.9784 -0.1198 36 0.0000 0.0000 0.0000 -0.0003 -0.0002 0.0000 0.0001 0.0000 0.0004 0.0000 37 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 38 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 39 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 -1.0003 0.0044 0.0001 0.0092 0.0000 0.0001 0.0001 0.0005 41 0.0001 0.0000 -0.0019 0.0000 0.0000 -0.0007 0.0000 0.0004 0.0000 -0.0002 42 -0.0001 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 43 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.0000 -0.0064 0.0000 -0.0055 -0.6984 -0.7066 0.0003 0.0144 0.1127 46 0.0001 0.0000 -0.0009 0.0002 -0.0001 -0.0005 -0.0003 0.0001 -0.0001 0.0000 47 0.0000 0.0000 -0.0002 0.0002 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 48 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 49 0.0000 0.0000 0.0064 0.0000 0.0053 0.6956 -0.7076 0.0004 -0.0145 -0.1229 50 -0.0001 0.0000 0.0009 0.0002 -0.0001 0.0005 -0.0003 -0.0001 -0.0001 0.0000 51 0.0000 0.0000 0.0002 0.0002 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 52 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 53 0.0000 0.0000 -0.0021 0.0000 -0.0013 -0.1679 0.0074 0.0008 -0.1198 -0.9785 54 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0004 55 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 56 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 7 0.9955 0.0223 -0.1139 0.0007 -0.0454 -0.0006 -0.1539 0.0003 0.0410 -0.0002 8 -0.0069 -0.0002 0.0408 -0.0002 -0.0624 -0.0009 0.1295 -0.0003 0.0191 -0.0001 9 0.0013 0.0000 -0.0174 0.0001 -0.0086 -0.0001 -0.0364 0.0001 0.0115 0.0000 10 -0.0223 0.9955 -0.0006 -0.1136 0.0007 -0.0454 -0.0003 -0.1538 0.0001 0.0404 11 0.0002 -0.0070 0.0002 0.0405 0.0009 -0.0618 0.0003 0.1294 0.0001 0.0190 12 0.0000 0.0013 -0.0001 -0.0173 0.0001 -0.0087 -0.0001 -0.0364 0.0000 0.0113 13 0.0018 0.0000 0.0637 -0.0003 -0.5945 -0.0086 0.0980 -0.0002 0.0339 -0.0001 14 0.0032 0.0001 0.0024 0.0000 0.0191 0.0003 0.0147 0.0000 0.0493 -0.0002 15 0.0000 0.0018 0.0004 0.0634 0.0086 -0.5941 0.0002 0.0991 0.0002 0.0353 16 -0.0001 0.0031 0.0000 0.0023 -0.0003 0.0195 0.0000 0.0145 0.0002 0.0491 17 -0.0106 -0.0002 0.0035 0.0000 -0.6141 -0.0089 -0.3724 0.0007 -0.3306 0.0011 18 0.0011 0.0000 -0.0018 0.0000 0.0182 0.0003 -0.0072 0.0000 -0.0174 0.0001 19 0.0002 -0.0105 0.0000 0.0035 0.0089 -0.6151 -0.0009 -0.3720 -0.0011 -0.3327 20 0.0000 0.0011 0.0000 -0.0018 -0.0003 0.0181 0.0000 -0.0072 -0.0001 -0.0175 21 -0.0002 -0.0002 -0.0006 -0.0005 0.0022 0.0022 -0.0020 -0.0020 -0.0010 -0.0010 22 0.0019 0.0020 0.0046 0.0045 -0.0173 -0.0177 0.0163 0.0162 0.0079 0.0078 23 -0.0174 -0.0181 -0.6856 -0.6782 -0.1170 -0.1196 0.1614 0.1600 0.0245 0.0241 24 -0.0008 -0.0008 -0.0001 0.0000 0.0268 0.0274 -0.0129 -0.0127 -0.0143 -0.0141 25 -0.0002 -0.0002 -0.0005 -0.0005 0.0003 0.0003 -0.0004 -0.0004 0.0002 0.0002 26 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0001 0.0001 27 0.0013 0.0017 0.0003 0.0016 -0.0023 -0.0049 0.0008 0.0042 0.0011 0.0016 28 -0.0055 -0.0090 -0.0492 -0.0575 0.0835 0.1269 -0.1829 -0.5486 0.2086 -0.0551 29 0.0033 0.0032 -0.0001 0.0077 -0.0056 -0.0251 -0.0064 0.0116 0.0060 0.0061 30 -0.0001 -0.0001 -0.0003 -0.0003 -0.0001 -0.0001 0.0000 -0.0001 0.0002 0.0002 31 0.0016 0.0014 0.0016 0.0002 -0.0049 -0.0024 0.0042 0.0008 0.0016 0.0011 32 -0.0088 -0.0058 -0.0580 -0.0483 0.1247 0.0865 -0.5488 -0.1803 -0.0565 0.2021 33 0.0031 0.0034 0.0077 -0.0002 -0.0249 -0.0062 0.0116 -0.0066 0.0061 0.0059 34 -0.0001 -0.0001 -0.0003 -0.0003 -0.0001 -0.0001 -0.0001 0.0000 0.0002 0.0002 35 0.0005 0.0005 -0.0001 -0.0001 0.0030 0.0031 0.0003 0.0003 -0.0005 -0.0005 36 -0.0041 -0.0042 -0.0193 -0.0191 -0.0961 -0.0986 -0.1006 -0.0999 0.6434 0.6412 37 0.0003 0.0004 -0.0024 -0.0023 0.0222 0.0228 -0.0030 -0.0030 0.0013 0.0013 38 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0002 0.0002 39 -0.0002 0.0001 -0.0005 0.0005 0.0022 -0.0021 -0.0020 0.0020 -0.0010 0.0010 40 0.0020 -0.0019 0.0045 -0.0045 -0.0178 0.0171 0.0163 -0.0162 0.0079 -0.0079 41 -0.0182 0.0173 -0.6777 0.6861 -0.1203 0.1160 0.1607 -0.1607 0.0243 -0.0243 42 -0.0008 0.0008 -0.0001 0.0000 0.0276 -0.0266 -0.0128 0.0127 -0.0142 0.0142 43 -0.0002 0.0002 -0.0005 0.0005 0.0003 -0.0003 -0.0004 0.0004 0.0002 -0.0002 44 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001 -0.0001 0.0001 -0.0001 45 0.0014 -0.0016 0.0003 -0.0016 -0.0025 0.0049 0.0008 -0.0042 0.0011 -0.0016 46 -0.0059 0.0088 -0.0485 0.0580 0.0870 -0.1243 -0.1806 0.5495 0.2091 0.0528 47 0.0034 -0.0030 -0.0002 -0.0077 -0.0064 0.0249 -0.0065 -0.0116 0.0060 -0.0062 48 -0.0001 0.0001 -0.0003 0.0003 -0.0001 0.0001 0.0000 0.0001 0.0002 -0.0002 49 -0.0017 0.0013 -0.0016 0.0002 0.0050 -0.0023 -0.0042 0.0008 -0.0016 0.0011 50 0.0090 -0.0054 0.0575 -0.0490 -0.1270 0.0827 0.5481 -0.1827 0.0571 0.2018 51 -0.0032 0.0033 -0.0077 -0.0002 0.0251 -0.0054 -0.0116 -0.0066 -0.0060 0.0059 52 0.0001 -0.0001 0.0003 -0.0003 0.0001 -0.0001 0.0001 0.0000 -0.0002 0.0002 53 0.0006 -0.0005 -0.0001 0.0001 0.0031 -0.0030 0.0003 -0.0003 -0.0005 0.0005 54 -0.0042 0.0040 -0.0190 0.0193 -0.0991 0.0960 -0.0999 0.1000 0.6388 -0.6452 55 0.0004 -0.0003 -0.0023 0.0023 0.0229 -0.0222 -0.0030 0.0030 0.0013 -0.0013 56 0.0000 0.0000 -0.0001 0.0001 -0.0002 0.0001 0.0000 0.0000 0.0002 -0.0002 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 7 -0.0444 0.0007 -0.0120 -0.0327 -0.0079 -0.3806 -0.0096 -0.1670 0.0055 0.2450 8 -0.0308 0.0005 -0.0194 -0.0528 -0.0421 -2.0124 -0.0235 -0.4084 0.0087 0.3862 9 -0.0109 0.0002 -0.0027 -0.0074 -0.0009 -0.0415 -0.0004 -0.0064 0.0004 0.0195 10 -0.0007 -0.0445 0.0324 -0.0119 -0.3781 0.0080 -0.1650 0.0092 -0.2449 0.0054 11 -0.0005 -0.0319 0.0525 -0.0192 -2.0051 0.0422 -0.4038 0.0226 -0.3838 0.0085 12 -0.0002 -0.0109 0.0073 -0.0027 -0.0411 0.0009 -0.0063 0.0003 -0.0194 0.0004 13 0.0848 -0.0013 -0.3133 -0.8549 -0.0024 -0.1114 -0.0167 -0.2927 0.0044 0.1982 14 0.0004 0.0000 0.0173 0.0472 -0.0006 -0.0314 -0.0546 -0.9614 0.0046 0.2026 15 0.0013 0.0843 0.8546 -0.3132 -0.1101 0.0022 -0.2923 0.0165 -0.1953 0.0043 16 0.0000 -0.0003 -0.0475 0.0174 -0.0308 0.0007 -0.9622 0.0546 -0.1970 0.0043 17 -0.2435 0.0037 0.2137 0.5832 -0.0074 -0.3537 0.0178 0.3142 -0.0014 -0.0594 18 -0.0133 0.0002 0.0166 0.0452 -0.0009 -0.0444 0.0018 0.0312 -0.0001 -0.0071 19 -0.0035 -0.2388 -0.5832 0.2137 -0.3533 0.0074 0.3147 -0.0179 0.0582 -0.0013 20 -0.0002 -0.0131 -0.0451 0.0165 -0.0444 0.0009 0.0315 -0.0018 0.0064 -0.0002 21 0.0009 0.0009 -0.0018 0.0039 0.0257 0.0248 0.0125 0.0113 0.0056 -0.0059 22 -0.0071 -0.0071 0.0144 -0.0311 -0.2048 -0.1976 -0.0996 -0.0894 -0.0447 0.0471 23 -0.0364 -0.0365 0.0702 -0.1517 -0.8712 -0.8399 -0.3920 -0.3517 -0.1741 0.1826 24 0.0073 0.0074 -0.0192 0.0417 0.1840 0.1779 0.0298 0.0272 0.0347 -0.0391 25 -0.0002 -0.0002 0.0000 0.0000 -0.0020 -0.0019 -0.0020 -0.0018 -0.0009 0.0010 26 0.0000 0.0000 0.0001 -0.0002 -0.0014 -0.0013 -0.0007 -0.0006 -0.0003 0.0003 27 -0.0011 -0.0005 0.0044 -0.0063 -0.0363 -0.0114 -0.0220 -0.0109 -0.0073 0.0067 28 -0.6503 0.2301 0.1709 -0.2886 -0.5363 -0.0565 -0.2531 -0.0980 -0.0798 0.0956 29 -0.0060 0.0045 0.0263 -0.0256 -0.2067 -0.1223 -0.1974 -0.2311 -0.7075 0.2534 30 -0.0003 -0.0001 0.0002 -0.0003 -0.0021 -0.0009 -0.0016 -0.0008 -0.0011 0.0004 31 -0.0005 -0.0011 0.0019 -0.0074 -0.0127 -0.0359 -0.0132 -0.0207 -0.0063 0.0077 32 0.2110 -0.6603 0.1091 -0.3156 -0.0752 -0.5332 -0.1247 -0.2404 -0.0915 0.0837 33 0.0045 -0.0063 0.0023 -0.0365 -0.1292 -0.2026 -0.2507 -0.1720 -0.2248 0.7178 34 -0.0001 -0.0003 0.0001 -0.0003 -0.0010 -0.0020 -0.0010 -0.0015 -0.0003 0.0012 35 -0.0005 -0.0005 -0.0021 0.0045 -0.0130 -0.0126 0.0114 0.0102 0.0008 -0.0009 36 0.1620 0.1508 -0.1199 0.2588 -0.2041 -0.1966 0.2251 0.2011 0.0206 -0.0226 37 -0.0025 -0.0024 -0.0139 0.0300 -0.0606 -0.0585 -0.2736 -0.2450 0.2535 -0.2692 38 0.0000 0.0000 0.0000 -0.0001 -0.0008 -0.0007 0.0006 0.0005 0.0000 0.0000 39 0.0008 -0.0009 0.0039 0.0018 -0.0247 0.0259 -0.0112 0.0126 -0.0059 -0.0057 40 -0.0068 0.0073 -0.0311 -0.0145 0.1964 -0.2061 0.0887 -0.0999 0.0468 0.0451 41 -0.0353 0.0376 -0.1515 -0.0704 0.8353 -0.8759 0.3492 -0.3932 0.1821 0.1747 42 0.0071 -0.0076 0.0416 0.0194 -0.1764 0.1855 -0.0265 0.0303 -0.0363 -0.0374 43 -0.0002 0.0002 0.0000 0.0000 0.0019 -0.0020 0.0018 -0.0020 0.0010 0.0010 44 0.0000 0.0000 -0.0002 -0.0001 0.0013 -0.0014 0.0006 -0.0007 0.0003 0.0003 45 -0.0010 0.0005 -0.0074 -0.0019 0.0358 -0.0130 0.0206 -0.0133 0.0076 0.0064 46 -0.6569 -0.2107 -0.3167 -0.1099 0.5335 -0.0791 0.2401 -0.1259 0.0840 0.0919 47 -0.0062 -0.0043 -0.0365 -0.0025 0.2014 -0.1309 0.1698 -0.2516 0.7182 0.2218 48 -0.0003 0.0001 -0.0003 -0.0001 0.0020 -0.0010 0.0015 -0.0010 0.0012 0.0003 49 0.0004 -0.0011 0.0062 0.0044 -0.0112 0.0364 -0.0107 0.0220 -0.0066 -0.0074 50 -0.2309 -0.6538 0.2870 0.1701 -0.0528 0.5359 -0.0965 0.2527 -0.0951 -0.0796 51 -0.0046 -0.0062 0.0253 0.0263 -0.1206 0.2079 -0.2293 0.1990 -0.2565 -0.7072 52 0.0001 -0.0003 0.0003 0.0002 -0.0009 0.0021 -0.0008 0.0016 -0.0004 -0.0012 53 -0.0005 0.0005 0.0045 0.0021 0.0125 -0.0131 -0.0102 0.0114 -0.0008 -0.0008 54 0.1583 -0.1563 0.2591 0.1203 0.1955 -0.2047 -0.2012 0.2255 -0.0217 -0.0217 55 -0.0024 0.0025 0.0300 0.0140 0.0580 -0.0609 0.2441 -0.2743 -0.2651 -0.2575 56 0.0000 0.0000 -0.0001 0.0000 0.0007 -0.0008 -0.0005 0.0006 0.0000 0.0000 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 7 0.1881 -0.0047 -0.0088 0.0483 -0.5377 -0.0150 0.1493 0.0074 0.0111 0.6711 8 1.0275 -0.0263 0.0464 -0.2647 -1.8284 -0.0512 0.1178 0.0060 0.0365 2.2149 9 -0.0373 0.0010 -0.0053 0.0301 -0.3995 -0.0111 -0.9871 -0.0487 -0.0017 -0.1005 10 0.0049 0.1896 0.0484 0.0085 0.0149 -0.5347 0.0072 -0.1469 0.6703 -0.0111 11 0.0259 1.0333 -0.2580 -0.0472 0.0504 -1.8174 0.0052 -0.1101 2.2086 -0.0366 12 -0.0009 -0.0382 0.0298 0.0054 0.0113 -0.4026 -0.0486 0.9850 -0.1056 0.0017 13 0.0602 -0.0020 0.0909 -0.5083 -0.5669 -0.0162 0.1954 0.0096 -0.0027 -0.1743 14 0.1431 -0.0046 0.1923 -1.0752 -0.7479 -0.0214 0.1836 0.0090 -0.0032 -0.2098 15 0.0012 0.0645 -0.5070 -0.0908 0.0154 -0.5649 0.0098 -0.1980 -0.1734 0.0031 16 0.0029 0.1512 -1.0715 -0.1919 0.0202 -0.7449 0.0093 -0.1869 -0.2092 0.0037 17 0.0919 -0.0021 -0.0476 0.2659 0.1066 0.0031 -0.0845 -0.0041 0.0075 0.4573 18 -0.0604 0.0016 -0.0155 0.0862 0.4735 0.0133 -0.3626 -0.0178 0.0199 1.2116 19 0.0025 0.0900 0.2659 0.0475 -0.0028 0.1072 -0.0043 0.0874 0.4558 -0.0076 20 -0.0014 -0.0615 0.0855 0.0153 -0.0131 0.4739 -0.0183 0.3704 1.2084 -0.0201 21 -0.0113 -0.0108 0.0086 0.0125 0.0303 0.0319 0.0021 -0.0019 -0.0243 -0.0237 22 0.0885 0.0846 -0.0673 -0.0980 -0.2406 -0.2528 -0.0129 0.0118 0.1938 0.1886 23 0.3108 0.2971 -0.2376 -0.3460 -0.9714 -1.0219 0.0800 -0.0722 0.8216 0.7978 24 -0.1298 -0.1232 0.0845 0.1220 1.0977 1.1576 -0.2998 0.2720 -0.8295 -0.8018 25 0.0011 0.0011 -0.0008 -0.0012 -0.0205 -0.0217 0.0038 -0.0034 0.0209 0.0202 26 0.0006 0.0006 -0.0005 -0.0007 -0.0014 -0.0014 -0.0002 0.0002 0.0011 0.0010 27 0.0029 0.0184 -0.0203 -0.0138 -0.0192 -0.0457 0.0099 -0.0020 0.0322 0.0111 28 -0.0554 0.2452 -0.2348 -0.0974 -0.2031 -0.5087 0.2797 -0.1250 0.4144 0.1202 29 -0.6676 0.4248 0.0078 0.2103 -0.2020 -0.3587 0.3443 -0.0945 0.3154 0.0542 30 -0.0001 0.0015 -0.0009 -0.0010 -0.0033 -0.0049 0.0013 0.0017 0.0031 0.0006 31 0.0182 0.0018 -0.0057 -0.0240 -0.0447 -0.0214 0.0030 -0.0097 0.0120 0.0318 32 0.2376 -0.0706 -0.0082 -0.2555 -0.4970 -0.2280 0.1524 -0.2668 0.1331 0.4087 33 0.3871 -0.6907 0.1900 0.0815 -0.3444 -0.2196 0.1285 -0.3349 0.0651 0.3104 34 0.0015 -0.0002 -0.0006 -0.0011 -0.0047 -0.0035 -0.0016 -0.0015 0.0006 0.0030 35 0.0052 0.0049 0.0121 0.0174 -0.0014 -0.0015 -0.0032 0.0029 0.0173 0.0169 36 0.0810 0.0756 0.2309 0.3314 0.0120 0.0130 0.0040 -0.0023 0.2368 0.2299 37 0.2810 0.2627 0.5711 0.8149 -0.0329 -0.0344 0.0215 -0.0184 0.1904 0.1842 38 0.0006 0.0006 0.0011 0.0016 -0.0015 -0.0016 -0.0007 0.0006 0.0016 0.0015 39 -0.0108 0.0114 -0.0123 0.0087 0.0320 -0.0301 0.0019 0.0021 0.0235 -0.0245 40 0.0842 -0.0891 0.0969 -0.0684 -0.2542 0.2389 -0.0117 -0.0130 -0.1875 0.1949 41 0.2959 -0.3130 0.3419 -0.2414 -1.0263 0.9656 0.0726 0.0799 -0.7948 0.8246 42 -0.1237 0.1299 -0.1214 0.0850 1.1603 -1.0944 -0.2717 -0.3004 0.8025 -0.8288 43 0.0011 -0.0011 0.0012 -0.0008 -0.0217 0.0205 0.0034 0.0038 -0.0202 0.0209 44 0.0006 -0.0006 0.0007 -0.0005 -0.0015 0.0014 -0.0002 -0.0002 -0.0010 0.0011 45 0.0020 -0.0185 0.0238 -0.0058 -0.0217 0.0446 0.0097 0.0029 -0.0318 0.0122 46 -0.0672 -0.2421 0.2539 -0.0094 -0.2309 0.4964 0.2662 0.1520 -0.4102 0.1339 47 -0.6882 -0.3901 -0.0791 0.1955 -0.2217 0.3470 0.3334 0.1280 -0.3133 0.0647 48 -0.0002 -0.0015 0.0011 -0.0006 -0.0036 0.0047 0.0014 -0.0016 -0.0030 0.0007 49 -0.0181 0.0028 -0.0136 0.0205 0.0458 -0.0188 -0.0020 -0.0100 0.0110 -0.0322 50 -0.2409 -0.0580 -0.0957 0.2369 0.5088 -0.1996 -0.1254 -0.2806 0.1195 -0.4129 51 -0.4212 -0.6703 0.2070 -0.0091 0.3562 -0.2000 -0.0950 -0.3460 0.0548 -0.3123 52 -0.0015 -0.0001 -0.0009 0.0009 0.0049 -0.0033 0.0017 -0.0013 0.0005 -0.0030 53 0.0049 -0.0051 -0.0174 0.0121 -0.0015 0.0014 -0.0028 -0.0032 -0.0168 0.0174 54 0.0766 -0.0791 -0.3320 0.2311 0.0128 -0.0124 0.0037 0.0026 -0.2289 0.2374 55 0.2661 -0.2753 -0.8190 0.5669 -0.0348 0.0326 0.0195 0.0203 -0.1841 0.1902 56 0.0006 -0.0006 -0.0016 0.0011 -0.0016 0.0015 -0.0006 -0.0007 -0.0015 0.0016 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 7 -0.4160 0.0014 0.0145 -0.0016 0.0366 -0.0015 0.0025 -0.1087 -0.1657 -0.0007 8 -1.2944 0.0045 0.0328 -0.0035 0.2074 -0.0084 0.0054 -0.2260 -0.5155 -0.0022 9 -0.0079 0.0000 0.0024 -0.0003 0.0343 -0.0014 -0.0002 0.0076 -0.0035 0.0000 10 0.0014 0.4147 -0.0017 -0.0159 0.0015 0.0355 -0.1100 -0.0025 0.0007 -0.1653 11 0.0044 1.2894 -0.0041 -0.0372 0.0085 0.2061 -0.2322 -0.0052 0.0022 -0.5136 12 0.0000 0.0074 -0.0003 -0.0026 0.0014 0.0347 0.0070 0.0002 0.0000 -0.0034 13 -0.1672 0.0007 0.0495 -0.0054 -0.0123 0.0005 -0.0005 0.0213 -0.0672 -0.0004 14 -0.2012 0.0009 0.0683 -0.0074 -0.0122 0.0005 -0.0008 0.0375 -0.0806 -0.0004 15 0.0004 0.1670 -0.0055 -0.0500 -0.0005 -0.0120 0.0210 0.0005 0.0002 -0.0671 16 0.0005 0.2009 -0.0075 -0.0689 -0.0004 -0.0116 0.0370 0.0009 0.0003 -0.0804 17 -0.0812 0.0002 -0.0095 0.0011 0.0317 -0.0013 0.0004 -0.0163 -0.0313 -0.0001 18 -0.1057 0.0003 -0.0026 0.0003 0.0368 -0.0015 0.0002 -0.0112 -0.0383 -0.0002 19 0.0003 0.0806 0.0010 0.0093 0.0013 0.0317 -0.0170 -0.0004 0.0001 -0.0311 20 0.0004 0.1049 0.0002 0.0024 0.0015 0.0369 -0.0120 -0.0003 0.0002 -0.0380 21 0.0176 -0.0176 -0.0006 0.0008 -0.0019 -0.0017 0.0025 0.0025 0.0070 0.0070 22 -0.1402 0.1406 0.0045 -0.0061 0.0145 0.0131 -0.0195 -0.0198 -0.0560 -0.0562 23 -0.5971 0.5995 0.0126 -0.0180 0.0382 0.0341 -0.0925 -0.0943 -0.2380 -0.2395 24 0.4943 -0.4976 -0.0016 0.0037 -0.0010 0.0003 0.0924 0.0953 0.1923 0.1939 25 0.7464 -0.7518 0.0036 -0.0038 0.0134 0.0131 0.0518 0.0540 0.0385 0.0390 26 0.0007 -0.0008 0.0001 -0.0001 0.0002 0.0002 0.0005 0.0005 -0.7117 -0.7179 27 -0.0119 0.0247 0.0008 -0.0012 -0.0007 0.0029 -0.0022 -0.0023 -0.0048 -0.0099 28 -0.1632 0.3025 0.0075 -0.0148 -0.0359 0.0366 -0.0384 -0.0470 -0.0656 -0.1205 29 -0.1419 0.2243 0.0034 -0.0156 -0.0530 0.0338 -0.0495 -0.0520 -0.0568 -0.0899 30 -0.0235 0.0213 0.0663 0.4128 0.6095 -0.2873 0.5049 0.3593 0.0050 0.0041 31 -0.0246 0.0120 0.0009 -0.0010 0.0029 -0.0010 -0.0023 -0.0022 -0.0098 -0.0049 32 -0.3006 0.1643 0.0116 -0.0106 0.0334 -0.0404 -0.0450 -0.0388 -0.1196 -0.0663 33 -0.2221 0.1431 0.0137 -0.0067 0.0295 -0.0571 -0.0490 -0.0506 -0.0889 -0.0575 34 -0.0208 0.0237 -0.4144 0.0241 -0.2457 0.6370 0.3256 0.5182 0.0039 0.0050 35 -0.0055 0.0055 -0.0008 0.0010 0.0017 0.0016 -0.0022 -0.0022 -0.0022 -0.0022 36 -0.0742 0.0743 -0.0171 0.0211 0.0249 0.0226 -0.0391 -0.0403 -0.0297 -0.0298 37 -0.0707 0.0709 -0.0209 0.0260 0.0251 0.0228 -0.0442 -0.0456 -0.0281 -0.0283 38 -0.0167 0.0168 0.5097 -0.6321 -0.2270 -0.2048 0.3526 0.3629 0.0034 0.0034 39 0.0177 0.0175 -0.0008 -0.0007 -0.0017 0.0019 -0.0026 0.0024 0.0071 -0.0070 40 -0.1412 -0.1395 0.0057 0.0050 0.0133 -0.0142 0.0204 -0.0189 -0.0564 0.0557 41 -0.6011 -0.5952 0.0162 0.0148 0.0352 -0.0370 0.0968 -0.0901 -0.2401 0.2373 42 0.4977 0.4941 -0.0024 -0.0033 -0.0009 -0.0003 -0.0968 0.0910 0.1939 -0.1922 43 0.7517 0.7465 0.0043 0.0030 0.0124 -0.0142 -0.0543 0.0516 0.0389 -0.0386 44 0.0008 0.0008 0.0001 0.0001 0.0002 -0.0003 -0.0005 0.0005 -0.7179 0.7118 45 -0.0121 -0.0246 0.0010 0.0010 -0.0009 -0.0029 0.0023 -0.0022 -0.0049 0.0098 46 -0.1652 -0.3013 0.0105 0.0128 -0.0389 -0.0335 0.0406 -0.0453 -0.0666 0.1199 47 -0.1435 -0.2233 0.0067 0.0145 -0.0557 -0.0293 0.0518 -0.0498 -0.0576 0.0894 48 -0.0237 -0.0212 -0.0242 -0.4169 0.6314 0.2363 -0.5206 0.3361 0.0050 -0.0040 49 0.0247 0.0118 -0.0011 -0.0008 -0.0029 -0.0008 -0.0024 0.0021 0.0099 -0.0048 50 0.3017 0.1622 -0.0136 -0.0079 -0.0365 -0.0375 -0.0468 0.0367 0.1202 -0.0652 51 0.2231 0.1415 -0.0148 -0.0036 -0.0340 -0.0546 -0.0513 0.0483 0.0894 -0.0567 52 0.0209 0.0236 0.4094 -0.0659 0.2968 0.6152 0.3494 -0.5023 -0.0040 0.0050 53 -0.0055 -0.0054 -0.0010 -0.0008 0.0016 -0.0017 0.0023 -0.0021 -0.0022 0.0022 54 -0.0746 -0.0736 -0.0212 -0.0170 0.0230 -0.0246 0.0409 -0.0385 -0.0299 0.0295 55 -0.0711 -0.0703 -0.0260 -0.0208 0.0232 -0.0248 0.0462 -0.0435 -0.0283 0.0280 56 -0.0168 -0.0166 0.6341 0.5074 -0.2096 0.2228 -0.3688 0.3461 0.0034 -0.0034 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 12.296136828588686 334.5949 7715.94 32283.50 Delta V^Pauli Coulomb: -8.724004777734121 -237.3922 -5474.40 -22904.87 Delta V^Pauli LDA-XC: -1.384212987931550 -37.6664 -868.61 -3634.25 Delta V^Pauli GGA-Exchange: 0.153096155964251 4.1660 96.07 401.95 Delta V^Pauli GGA-Correlation: -0.061691864560710 -1.6787 -38.71 -161.97 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 2.279323354326557 62.0235 1430.30 5984.36 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 2.279323354326557 62.0235 1430.30 5984.36 Electrostatic Interaction: -0.901707745094742 -24.5367 -565.83 -2367.43 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 1.377615609231815 37.4868 864.47 3616.93 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -1.209316951235498 -32.9072 -758.86 -3175.06 B: -1.083648044800581 -29.4876 -680.00 -2845.12 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -2.292964996036079 -62.3948 -1438.86 -6020.18 Alternative Decomposition Orb.Int. Kinetic: -10.481294078746524 -285.2105 -6577.11 -27518.63 Coulomb: 7.567102114892025 205.9113 4748.43 19867.42 XC: 0.621226967818472 16.9044 389.83 1631.03 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -2.292964996036027 -62.3948 -1438.86 -6020.18 Residu (E=Steric+OrbInt+Res): 0.000000143201820 0.0000 0.00 0.00 Total Bonding Energy: -0.915349243602444 -24.9079 -574.39 -2403.25 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -0.901707745094742 -24.5367 -565.83 -2367.43 Kinetic Energy: 1.814842749842162 49.3844 1138.83 4764.87 Coulomb (Steric+OrbInt) Energy: -1.156902519640276 -31.4809 -725.97 -3037.45 XC Energy: -0.671581728709537 -18.2747 -421.42 -1763.24 -------------------- ----------- ---------- ----------- Total Bonding Energy: -0.915349243602394 -24.9079 -574.39 -2403.25 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0007414565 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -221.916976531061636 -6038.6682 -139255.02 -582642.94 Exchange GGA: -15.629692131089874 -425.3056 -9807.78 -41035.75 Correlation LDA: -9.759989066783092 -265.5828 -6124.49 -25624.85 Correlation GGA: 4.090633665102652 111.3118 2566.91 10739.96 -------------------- ----------- ---------- ----------- Total XC: -243.216024063831981 -6618.2448 -152620.38 -638563.58 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. ***** SPIN 1 ***** === A === ====== SFO Overlap Matrix (valence part only) column 10 11 12 13 row 10 1.00000000000000E+00 11 -1.89804686344410E-16 1.00000000000000E+00 12 1.77691000110044E-17 -1.24988453546001E-16 1.00000000000000E+00 13 5.75126670431064E-16 -2.80628421714065E-16 -5.43180299953612E-16 1.00000000000000E+00 14 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 -1.48600997268441E-17 -1.28544749803158E-17 -8.03657417016887E-17 1.66581262206758E-16 18 8.07577801077137E-20 -1.02725227387282E-17 -6.36261879722637E-17 4.48684862545525E-16 19 1.20993529343246E-17 -1.53055467076253E-17 2.59789164633356E-18 -1.97516946915097E-17 20 9.62446433199413E-18 -3.96676780674346E-17 -6.40672958942467E-17 1.17886086182845E-16 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 2.36260187310579E-03 3.60460045323345E-02 1.81803598352850E-02 -2.10396741339244E-02 24 8.98140959415798E-02 3.06794056076776E-01 8.90061256376712E-02 -5.84027018216921E-02 25 1.77954949192425E-01 3.24199223035990E-01 -4.56257462614786E-03 1.79205601381268E-02 26 4.88216830408412E-02 7.24401495926906E-02 -1.51108653957122E-02 3.91713014016231E-03 27 1.87621515469710E-01 1.12721914507293E-01 2.15568387580229E-01 7.71997681169151E-02 28 2.89436230100547E-01 1.46398334558399E-01 2.42931433466952E-01 6.22723806389954E-02 29 -4.27580135627582E-05 -8.73766122822349E-03 3.84551389722901E-03 3.24120927042594E-03 30 7.76431433234823E-04 7.21352534292316E-02 -2.87113095918182E-02 -2.67541562428894E-02 31 4.80895647677507E-02 3.82891537349516E-01 -1.10594133616204E-01 -7.25591768039008E-02 32 -1.42393855400861E-01 -4.31336679617871E-01 1.33400325881931E-01 -3.14732811013166E-02 33 -6.49037545350825E-02 -1.20194242247445E-01 5.28817500080219E-02 -3.35443622288541E-02 34 2.42599666083140E-02 4.67938092016209E-02 -2.02692355443544E-02 1.13590735421885E-02 35 7.45498917923078E-04 1.14501182954237E-02 1.38179100003644E-02 -1.23041625103951E-02 36 1.03032525381282E-01 2.12340076614592E-01 2.10009474094228E-01 -7.53561966719737E-02 37 2.18626332729830E-01 2.70399592767649E-01 1.92817701610309E-01 -2.14233188918991E-03 38 -5.35632324178485E-02 -4.69178532210952E-02 -1.72593633067179E-02 -1.12248966062793E-02 39 7.43289956134854E-04 1.14161908500886E-02 1.37769666341837E-02 -1.22677044764958E-02 40 1.02727233306352E-01 2.11710899154943E-01 2.09387202361451E-01 -7.51329113593431E-02 41 2.17978528684393E-01 2.69598381184889E-01 1.92246370217721E-01 -2.13598402044413E-03 42 -5.34045210759268E-02 -4.67788325700128E-02 -1.72082226905252E-02 -1.11916365074598E-02 43 2.76531193162895E-04 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-7.16856456580158E-04 -2.21520652847946E-03 48 -5.78530807016173E-03 2.83105634000084E-05 6.32532187882239E-03 1.92346699192081E-02 49 -3.71444202954251E-02 5.92814252056857E-04 5.66048204822237E-02 1.37327263823096E-01 50 4.35599471055166E-02 -2.16840524847449E-03 -1.05023195414042E-01 -1.92820054253608E-01 51 1.06338699361666E-02 -1.18326061268183E-03 -4.05856708842401E-02 -5.90641447918722E-02 52 -4.09504427546735E-03 4.50868246762053E-04 1.53762679564149E-02 2.25190636277047E-02 53 -2.70424853591645E-03 1.27282004453342E-09 1.66640321452905E-07 4.67797497432736E-07 54 -5.72912186309083E-02 1.66640321452905E-07 6.76780528787173E-06 1.25023927548882E-05 55 -6.49459953977728E-02 4.67797497432737E-07 1.25023927548889E-05 1.77932975678847E-05 56 8.41357378763033E-03 -1.38332385851902E-07 -2.89462083927255E-06 -3.24623180218350E-06 57 -1.38332385851902E-07 -2.51011958072612E-05 -3.28566679897443E-03 -9.22611990883269E-03 58 -2.89462083927255E-06 -3.28566679897443E-03 -1.33652670639556E-01 -2.47141835897894E-01 59 -3.24623180218437E-06 -9.22611990883269E-03 -2.47141835897894E-01 -3.52285300822672E-01 60 4.12316114174207E-07 2.72866133414014E-03 5.72631547553537E-02 6.43824483511027E-02 61 6.83920371429126E-07 -6.40629470783063E-09 -8.38562830469161E-07 -2.35467927426496E-06 62 1.44895034985013E-05 -8.38562830469161E-07 -3.41108921755103E-05 -6.30759452893535E-05 63 1.64256827441075E-05 -2.35467927426496E-06 -6.30759452893535E-05 -8.99115216382840E-05 64 -2.12795137631725E-06 6.96406185608347E-07 1.46148505227538E-05 1.64320575168121E-05 column 42 43 44 45 row 42 1.00289133846588E+00 43 -7.94093388050907E-23 1.00000025141971E+00 44 2.71050543121376E-20 3.55621765338716E-05 1.00318717673811E+00 45 0.00000000000000E+00 1.03577218687626E-04 8.16923587175861E-03 1.01997942749753E+00 46 1.35525271560688E-20 -3.11856228036864E-05 -2.31553771975054E-03 -5.52431043431329E-03 47 6.82255113001195E-04 -1.49854142158817E-09 -3.61053155472665E-07 -1.11594693614863E-06 48 -5.88279969540925E-03 1.42636809795741E-08 3.18641833511933E-06 9.69230486727688E-06 49 -3.75456966585246E-02 2.98129116529661E-07 2.85591782167114E-05 6.93672677742337E-05 50 4.36705172597427E-02 -1.09004476191376E-06 -5.30711945629277E-05 -9.76738288091112E-05 51 1.05482407205589E-02 -5.94792117312273E-07 -2.05314521872226E-05 -2.99967028257121E-05 52 -4.06543343301432E-03 2.26643902495686E-07 7.77852918304055E-06 1.14351615184393E-05 53 -1.38332385851902E-07 6.28758920512945E-09 8.22500095687374E-07 2.31164086672733E-06 54 -2.89462083927249E-06 8.22500095687374E-07 3.36317637077260E-05 6.23884719548945E-05 55 -3.24623180218350E-06 2.31164086672733E-06 6.23884719548944E-05 8.93887807870374E-05 56 4.12316114174153E-07 -6.84012257688220E-07 -1.44914318330942E-05 -1.64278508476369E-05 57 2.72866133414015E-03 -6.40649162176554E-09 -8.38588589423520E-07 -2.35475166994670E-06 58 5.72631547553537E-02 -8.38588589423520E-07 -3.41119454512156E-05 -6.30778991647539E-05 59 6.43824483511027E-02 -2.35475166994670E-06 -6.30778991647544E-05 -8.99143211073833E-05 60 -8.21613520934777E-03 6.96427607420037E-07 1.46153043639198E-05 1.64325720028291E-05 61 6.96406185608347E-07 7.75188628660888E-06 1.01777933216073E-03 2.91644952561679E-03 62 1.46148505227538E-05 1.01777933216073E-03 5.39794572697351E-02 1.15309331545435E-01 63 1.64320575168120E-05 2.91644952561679E-03 1.15309331545435E-01 2.13651538649269E-01 64 -2.09701685743674E-06 -8.71795896802748E-04 -2.95631546888582E-02 -4.97625683576944E-02 column 46 47 48 49 row 46 1.00150649526319E+00 47 3.43732100058007E-07 9.99999998783971E-01 48 -2.96473549124778E-06 2.31365593366179E-10 1.00000013599105E+00 49 -1.89778353057204E-05 -1.54739410172913E-06 1.99907936452846E-05 1.00088828156977E+00 50 2.21640429943769E-05 8.17907619001124E-06 -9.67575124840406E-05 -3.37087704539797E-03 51 5.38203471687926E-06 4.93184306148875E-06 -5.68938552692991E-05 -1.81504088336653E-03 52 -2.07344786982109E-06 -1.88650667529045E-06 2.17317293492840E-05 6.89471019681038E-04 53 -6.84012257688220E-07 -1.67329793798042E-07 1.59787455972077E-06 2.69786309183557E-05 54 -1.44914318330941E-05 -3.85269144905574E-05 3.57807806793823E-04 4.71377096604241E-03 55 -1.64278508476368E-05 -1.21163210658478E-04 1.11791930819306E-03 1.37041465751983E-02 56 2.12822806417104E-06 3.76380137043341E-05 -3.46309467812276E-04 -4.11040758720598E-03 57 6.96427607420037E-07 1.66817280602755E-07 -1.59298044147869E-06 -2.68959982680511E-05 58 1.46153043639196E-05 3.84089106873975E-05 -3.56711879892843E-04 -4.69933319160413E-03 59 1.64325720028291E-05 1.20792100751292E-04 -1.11449524136245E-03 -1.36621722454001E-02 60 -2.09708350916539E-06 -3.75227325088575E-05 3.45248759089231E-04 4.09781785002507E-03 61 -8.71795896802748E-04 2.06795153138257E-25 4.13590306276514E-25 7.94093388050907E-23 62 -2.95631546888582E-02 -2.64697796016969E-23 -1.05879118406788E-22 1.35525271560688E-20 63 -4.97625683576944E-02 -5.29395592033938E-23 0.00000000000000E+00 2.71050543121376E-20 64 1.07222935134193E-02 1.32348898008484E-23 2.11758236813575E-22 0.00000000000000E+00 column 50 51 52 53 row 50 1.01158647229402E+00 51 5.97322456749424E-03 1.00301561470201E+00 52 -2.26320773812690E-03 -1.14119204811014E-03 1.00043183167701E+00 53 -8.38173639226143E-05 -4.28688742784002E-05 1.63119189136440E-05 1.00000093913506E+00 54 -1.17937720889821E-02 -5.40021319760152E-03 2.04638793739234E-03 1.26399918654405E-04 55 -3.19558751578974E-02 -1.40337691729986E-02 5.31198802937325E-03 3.66710311500929E-04 56 9.26023390249020E-03 3.97796102167424E-03 -1.50482436745462E-03 -1.10278143165559E-04 57 8.35606403348448E-05 4.27375715185264E-05 -1.62619572571216E-05 -1.18671500584913E-06 58 1.17576490311535E-02 5.38367292429862E-03 -2.04012007082306E-03 -1.61439737833352E-04 59 3.18579977428020E-02 1.39907852445688E-02 -5.29571798028953E-03 -4.68770767019183E-04 60 -9.23187080014751E-03 -3.96577695410521E-03 1.50021525196237E-03 1.41007519494064E-04 61 1.05879118406788E-22 2.64697796016969E-23 -7.94093388050907E-23 0.00000000000000E+00 62 -5.42101086242752E-20 -5.42101086242752E-20 6.77626357803440E-21 -5.29395592033938E-23 63 -3.25260651745651E-19 -1.62630325872826E-19 5.42101086242752E-20 1.05879118406788E-22 64 5.42101086242752E-20 -2.71050543121376E-20 6.77626357803440E-21 1.05879118406788E-22 column 54 55 56 57 row 54 1.00893463589830E+00 55 2.12051273139377E-02 1.04581042280978E+00 56 -5.77393829550742E-03 -1.17855517238740E-02 1.00291737346506E+00 57 -1.61439737833352E-04 -4.68770767019183E-04 1.41007519494064E-04 1.00000093185433E+00 58 -1.20827177163059E-02 -2.92796259476872E-02 8.06338611703437E-03 1.25409454312568E-04 59 -2.92796259476872E-02 -6.55776674222845E-02 1.72540351203160E-02 3.63834311233167E-04 60 8.06338611703437E-03 1.72540351203160E-02 -4.40960107447387E-03 -1.09413034476264E-04 61 1.05879118406788E-22 -4.23516473627150E-22 -1.85288457211878E-22 0.00000000000000E+00 62 -5.42101086242752E-20 -2.16840434497101E-19 -2.71050543121376E-20 2.11758236813575E-22 63 -1.08420217248550E-19 -2.16840434497101E-19 -1.62630325872826E-19 -1.05879118406788E-22 64 2.71050543121376E-20 1.08420217248550E-19 4.06575814682064E-20 0.00000000000000E+00 column 58 59 60 61 row 58 1.00886050606378E+00 59 2.10254910866177E-02 1.04540809100427E+00 60 -5.72446784584811E-03 -1.16796948464467E-02 1.00289031970070E+00 61 5.29395592033938E-23 -1.05879118406788E-22 -1.32348898008484E-22 1.00000025122590E+00 62 5.42101086242752E-20 0.00000000000000E+00 -8.13151629364128E-20 3.55358109345162E-05 63 -1.08420217248550E-19 -6.50521303491303E-19 -1.62630325872826E-19 1.03500661250183E-04 64 -2.71050543121376E-20 0.00000000000000E+00 5.42101086242752E-20 -3.11625941230118E-05 column 62 63 64 row 62 1.00318520358526E+00 63 8.16445451000560E-03 1.01996871906257E+00 64 -2.31422098512660E-03 -5.52149301654496E-03 1.00150577523906E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 14 15 16 17 18 19 20 21 22 23 24 25 26 27 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 11: -0.39 6.30 0.00 1.54 0.00 0.00 6.91 0.05 0.00 0.00 0.00 0.00 -0.15 89.75 12: -0.01 -0.27 0.00 0.42 0.00 0.00 5.82 0.06 0.00 0.00 0.00 0.00 0.57 18.46 14: 3.05 0.06 0.00 0.43 0.00 0.00 0.04 0.14 0.00 0.00 0.00 0.00 0.17 0.00 15: -0.56 0.76 0.00 1.35 0.00 0.00 1.43 3.72 0.00 0.00 0.00 0.00 8.01 -0.08 17: 6.37 2.33 0.00 31.71 0.00 0.00 0.01 0.96 0.00 0.00 0.00 0.00 51.09 -0.09 18: -1.18 0.33 0.00 1.76 0.00 0.00 0.39 1.71 0.00 0.00 0.00 0.00 -0.61 1.09 19: 0.00 0.00 0.00 0.00 0.00 47.35 0.01 0.00 0.00 0.00 54.32 0.00 0.00 0.00 20: 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 2.37 0.00 0.00 0.00 21: 0.00 0.00 8.87 0.00 41.22 0.00 0.00 0.00 0.04 0.00 0.00 53.24 0.00 0.00 22: 0.00 0.00 0.81 0.00 -0.08 0.00 0.00 0.00 0.38 0.00 0.00 1.63 0.00 0.00 24: 90.51 0.00 0.00 6.03 0.00 0.00 1.15 0.26 0.00 0.00 0.00 0.00 0.43 -0.02 25: -0.10 0.03 0.00 0.20 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.41 -1.71 27: 1.85 -0.04 0.00 41.52 0.00 0.01 16.19 8.61 0.00 0.00 0.00 0.00 25.45 0.07 31: 0.03 44.37 44.57 1.30 4.17 0.00 2.68 0.00 -0.03 0.00 0.00 0.66 0.09 0.50 32: 0.01 -0.11 0.06 -0.09 -0.11 0.00 -0.27 0.02 -0.05 0.00 0.00 -1.13 -0.03 -4.58 36: 0.01 0.63 0.17 1.76 10.90 12.90 16.33 1.77 3.89 24.89 10.83 10.23 0.67 0.78 40: 0.01 0.63 0.16 1.78 10.77 13.89 15.23 1.78 3.74 25.26 10.94 10.15 0.67 0.77 44: 0.00 0.04 0.04 2.68 3.50 0.00 0.55 38.74 42.31 0.00 0.00 3.61 6.88 0.11 49: 0.03 44.41 44.53 1.30 4.18 0.00 2.68 0.00 -0.03 0.00 0.00 0.66 0.09 0.50 50: 0.01 -0.11 0.06 -0.09 -0.11 0.00 -0.27 0.02 -0.05 0.00 0.00 -1.13 -0.03 -4.58 54: 0.01 0.63 0.17 1.77 10.91 12.90 16.32 1.77 3.88 24.88 10.83 10.22 0.69 0.78 58: 0.01 0.63 0.16 1.79 10.78 13.89 15.22 1.78 3.73 25.25 10.95 10.14 0.69 0.77 62: 0.00 0.04 0.04 2.68 3.49 0.00 0.55 38.75 42.34 0.00 0.00 3.57 6.90 0.11 63: 0.02 0.00 0.00 -0.20 -0.01 0.00 0.00 -0.14 -0.03 0.00 0.00 -0.18 -1.00 -0.03 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.14 0.06 0.00 1.00 0.07 0.00 0.42 0.03 0.47 0.01 0.50 0.01 1.00 1.00 0.00 0.00 0.70 0.00 1.00 1.00 0.97 -0.01 0.00 0.00 1.00 0.73 -0.01 0.00 1.00 0.73 -0.01 0.00 1.00 0.88 0.00 0.00 1.00 1.00 0.97 -0.01 0.00 0.00 1.00 0.73 -0.01 0.00 1.00 0.73 -0.01 0.00 1.00 0.88 0.00 0.00 === B === ====== SFO Overlap Matrix (valence part only) column 7 8 9 10 row 7 1.00000000000000E+00 8 -1.10098655986250E-16 1.00000000000000E+00 9 -1.89813915743270E-17 -1.40151272874637E-16 1.00000000000000E+00 10 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 11 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.19055669783807E-16 12 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -2.01181332708226E-17 13 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 14 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 -7.58902312897791E-02 -2.37658581018078E-01 2.03437718958789E-02 0.00000000000000E+00 18 -1.17579251051596E-01 -3.33712773947837E-01 1.22306784483018E-02 0.00000000000000E+00 19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -7.58902312897791E-02 20 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.17579251051596E-01 21 2.00428408081593E-04 1.24575049824980E-02 6.08534137536049E-03 1.99834525670657E-04 22 -2.43023492051623E-03 -9.94993698188196E-02 -4.52520598146963E-02 -2.42303397636089E-03 23 -5.41595599995433E-02 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column 51 52 53 54 row 51 9.54591908995735E-01 52 1.16796948464453E-02 9.97109680299299E-01 53 -5.29395592033938E-23 6.61744490042422E-24 9.99999748774102E-01 54 -1.35525271560688E-20 3.38813178901720E-21 -3.55358109346410E-05 9.96814796414744E-01 55 0.00000000000000E+00 6.77626357803440E-21 -1.03500661249924E-04 -8.16445451000557E-03 56 -6.77626357803440E-21 1.69406589450860E-21 3.11625941228914E-05 2.31422098512698E-03 column 55 56 row 55 9.80031280937431E-01 56 5.52149301654342E-03 9.98494224760940E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 13 14 15 16 17 18 19 20 21 22 23 24 25 26 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 8: 2.63 0.00 -1.01 0.00 5.00 0.00 -0.04 0.00 0.42 0.00 -0.01 -0.04 0.05 118.45 11: 0.00 2.60 0.00 -1.00 0.00 5.01 0.00 -0.04 0.00 0.44 -0.04 -0.01 118.30 0.05 13: 1.25 0.00 45.20 0.01 0.69 0.00 0.34 0.00 0.65 0.00 6.35 47.28 0.00 -0.44 14: 0.05 0.00 -0.34 0.00 -0.07 0.00 1.18 0.00 0.00 0.00 0.28 2.09 0.00 -0.58 15: 0.00 1.24 0.01 45.15 0.00 0.71 0.00 0.36 0.00 0.63 47.28 6.35 -0.43 0.00 16: 0.00 0.05 0.00 -0.35 0.00 -0.07 0.00 1.18 0.00 0.00 2.10 0.28 -0.57 0.00 17: -0.01 0.00 45.52 0.01 14.79 0.00 8.62 0.00 4.82 0.00 3.10 23.06 0.00 0.64 18: 0.01 0.00 -0.22 0.00 0.04 0.00 -0.16 0.00 -0.07 0.00 -0.10 -0.75 0.00 -1.76 19: 0.00 -0.01 0.01 45.64 0.00 14.75 0.00 8.72 0.00 4.63 23.06 3.10 0.65 0.00 20: 0.00 0.01 0.00 -0.22 0.00 0.04 0.00 -0.16 0.00 -0.07 -0.75 -0.10 -1.76 0.00 23: 47.97 46.91 0.59 0.61 1.36 1.34 -0.05 -0.05 -0.07 -0.07 0.02 0.08 0.82 0.76 24: 0.00 0.00 0.00 0.00 -0.08 -0.08 -0.07 -0.06 -0.07 -0.07 -0.07 -0.33 -8.99 -8.36 28: 0.00 0.59 0.87 2.36 3.11 34.01 3.78 0.48 38.80 5.70 1.82 5.37 2.22 0.01 29: 0.00 -0.06 0.01 0.02 -0.02 -0.08 -0.02 -0.02 -0.05 0.02 -0.04 -0.15 -4.55 2.42 32: 0.60 -0.01 2.28 0.94 34.06 3.01 0.50 3.55 4.86 40.00 0.79 6.34 0.02 2.19 33: -0.06 0.00 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.02 -0.06 -0.01 -0.18 2.45 -4.58 36: 0.02 0.02 1.75 1.84 1.09 1.08 41.13 40.82 2.70 2.34 0.94 4.39 0.25 0.23 41: 46.88 48.00 0.62 0.58 1.35 1.35 -0.05 -0.05 -0.07 -0.08 0.08 0.02 0.75 0.83 42: 0.00 0.00 0.00 0.00 -0.08 -0.08 -0.07 -0.07 -0.06 -0.07 -0.33 -0.07 -8.27 -9.09 46: 0.00 0.60 0.95 2.27 3.03 34.10 3.81 0.45 39.67 4.85 6.38 0.80 2.21 0.03 47: 0.00 -0.06 0.01 0.02 -0.02 -0.08 -0.02 -0.02 -0.05 0.02 -0.18 -0.01 -4.60 2.46 50: 0.60 0.00 2.36 0.85 33.97 3.10 0.51 3.53 5.73 39.15 5.31 1.81 0.01 2.21 51: -0.06 0.00 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.02 -0.06 -0.14 -0.04 2.40 -4.53 54: 0.02 0.02 1.86 1.74 1.08 1.08 40.55 41.34 2.57 2.51 4.40 0.95 0.23 0.25 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.07 0.01 1.00 0.07 0.01 0.48 0.01 0.48 0.01 0.74 0.00 0.74 0.00 1.00 1.00 0.99 0.00 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.93 0.00 0.00 1.00 1.00 0.99 0.00 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.93 0.00 0.00 ***** SPIN 2 ***** === A === ====== SFO Overlap Matrix (valence part only) column 10 11 12 13 row 10 1.00000000000000E+00 11 -1.89804686344410E-16 1.00000000000000E+00 12 1.77691000110044E-17 -1.24988453546001E-16 1.00000000000000E+00 13 5.75126670431064E-16 -2.80628421714065E-16 -5.43180299953612E-16 1.00000000000000E+00 14 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 -1.48600997268441E-17 -1.28544749803158E-17 -8.03657417016887E-17 1.66581262206758E-16 18 8.07577801077137E-20 -1.02725227387282E-17 -6.36261879722637E-17 4.48684862545525E-16 19 1.20993529343246E-17 -1.53055467076253E-17 2.59789164633356E-18 -1.97516946915097E-17 20 9.62446433199413E-18 -3.96676780674346E-17 -6.40672958942467E-17 1.17886086182845E-16 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 2.36260187310579E-03 3.60460045323345E-02 1.81803598352850E-02 -2.10396741339244E-02 24 8.98140959415798E-02 3.06794056076776E-01 8.90061256376712E-02 -5.84027018216921E-02 25 1.77954949192425E-01 3.24199223035990E-01 -4.56257462614786E-03 1.79205601381268E-02 26 4.88216830408412E-02 7.24401495926906E-02 -1.51108653957122E-02 3.91713014016231E-03 27 1.87621515469710E-01 1.12721914507293E-01 2.15568387580229E-01 7.71997681169151E-02 28 2.89436230100547E-01 1.46398334558399E-01 2.42931433466952E-01 6.22723806389954E-02 29 -4.27580135627582E-05 -8.73766122822349E-03 3.84551389722901E-03 3.24120927042594E-03 30 7.76431433234823E-04 7.21352534292316E-02 -2.87113095918182E-02 -2.67541562428894E-02 31 4.80895647677507E-02 3.82891537349516E-01 -1.10594133616204E-01 -7.25591768039008E-02 32 -1.42393855400861E-01 -4.31336679617871E-01 1.33400325881931E-01 -3.14732811013166E-02 33 -6.49037545350825E-02 -1.20194242247445E-01 5.28817500080219E-02 -3.35443622288541E-02 34 2.42599666083140E-02 4.67938092016209E-02 -2.02692355443544E-02 1.13590735421885E-02 35 7.45498917923078E-04 1.14501182954237E-02 1.38179100003644E-02 -1.23041625103951E-02 36 1.03032525381282E-01 2.12340076614592E-01 2.10009474094228E-01 -7.53561966719737E-02 37 2.18626332729830E-01 2.70399592767649E-01 1.92817701610309E-01 -2.14233188918991E-03 38 -5.35632324178485E-02 -4.69178532210952E-02 -1.72593633067179E-02 -1.12248966062793E-02 39 7.43289956134854E-04 1.14161908500886E-02 1.37769666341837E-02 -1.22677044764958E-02 40 1.02727233306352E-01 2.11710899154943E-01 2.09387202361451E-01 -7.51329113593431E-02 41 2.17978528684393E-01 2.69598381184889E-01 1.92246370217721E-01 -2.13598402044413E-03 42 -5.34045210759268E-02 -4.67788325700128E-02 -1.72082226905252E-02 -1.11916365074598E-02 43 2.76531193162895E-04 4.24724274974268E-03 5.12553814305139E-03 -4.56403712744329E-03 44 3.82183078919132E-02 7.87642387276978E-02 7.78997380822235E-02 -2.79522055323343E-02 45 8.10960273625051E-02 1.00300510465012E-01 7.15227182861284E-02 -7.94664592027911E-04 46 -1.98684454317309E-02 -1.74034456924721E-02 -6.40209155733617E-03 -4.16370027781158E-03 47 -4.27636671793192E-05 -8.73791806665057E-03 3.84520075223428E-03 3.24151660554034E-03 48 7.76516657686958E-04 7.21372834504825E-02 -2.87088269291164E-02 -2.67564060769253E-02 49 4.80926626622190E-02 3.82898763235258E-01 -1.10586175090816E-01 -7.25618181924426E-02 50 -1.42400359001922E-01 -4.31340579318888E-01 1.33398582838377E-01 -3.14763797111470E-02 51 -6.49059288907662E-02 -1.20194593878682E-01 5.28827728750428E-02 -3.35448040169588E-02 52 2.42607609683147E-02 4.67939956997098E-02 -2.02695486816297E-02 1.13591667357727E-02 53 7.45670028659616E-04 1.14519948174347E-02 1.38206469833717E-02 -1.23061954358832E-02 54 1.03051856962443E-01 2.12370953733808E-01 2.10045960810055E-01 -7.53640297743462E-02 55 2.18663591542757E-01 2.70436873003550E-01 1.92848182995142E-01 -2.14025828192622E-03 56 -5.35716458067880E-02 -4.69241216797013E-02 -1.72615744850929E-02 -1.12258414133199E-02 57 -7.43386121410679E-04 -1.14169185866985E-02 -1.37783158253298E-02 1.22685028803525E-02 58 -1.02736220187346E-01 -2.11720484300877E-01 -2.09402612580857E-01 7.51331978415942E-02 59 -2.17993848435741E-01 -2.69608553893362E-01 -1.92257509713183E-01 2.13370290056871E-03 60 5.34075616066820E-02 4.67803981323745E-02 1.72087041355022E-02 1.11914578661826E-02 61 2.76179966143451E-04 4.24156988935095E-03 5.11886715201554E-03 -4.55794722626349E-03 62 3.81681672496175E-02 7.86575838611711E-02 7.77964570325655E-02 -2.79131980521295E-02 63 8.09882400901097E-02 1.00163937880565E-01 7.14267740466433E-02 -7.92705133801748E-04 64 -1.98417728438989E-02 -1.73796744387146E-02 -6.39331188547984E-03 -4.15780758552884E-03 column 14 15 16 17 row 14 1.00000000000000E+00 15 -1.19055669783807E-16 1.00000000000000E+00 16 -2.01181332708226E-17 -1.40197199288778E-16 1.00000000000000E+00 17 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 18 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.39244383404232E-16 19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.10883760185872E-17 20 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.92929358628903E-17 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 8.81471169564613E-03 5.87905779549703E-02 -4.01787990228110E-03 -4.65142060683673E-02 24 1.42740563056568E-01 4.33290326915192E-01 -6.80018741476694E-02 -3.10031337225059E-01 25 1.68412288272061E-01 3.62634378861379E-01 5.25559856148098E-03 -1.13829494596728E-01 26 2.98755738611751E-02 6.77885773168420E-02 2.57777173250571E-02 1.50308093116457E-02 27 1.93098332895541E-01 -1.71509556003997E-02 -2.99343338724770E-01 -1.13099861594486E-01 28 1.93591844545812E-01 -5.05474343915421E-02 -1.89441455356398E-01 3.70667737000386E-02 29 7.43457911179174E-05 4.62091712519202E-03 2.25726244649707E-03 -3.61459153091463E-03 30 -9.01457729957198E-04 -3.69077389563607E-02 -1.67855456162149E-02 2.91317331589068E-02 31 -2.00896438449243E-02 -1.56177754965321E-01 -3.66434892141641E-02 1.21705492096786E-01 32 4.01902052921800E-02 1.24374221535925E-01 2.62609485444992E-03 -6.51422291707402E-02 33 1.35826863075434E-02 2.35461397320365E-02 4.42287356670902E-04 5.17242177039303E-03 34 -5.01649605136156E-03 -9.62945257121297E-03 -5.96668081830065E-04 -1.43511095232913E-03 35 -6.71076600039610E-04 -6.99782019827212E-03 -1.10463101267462E-03 4.55478609878024E-03 36 -3.67481575198139E-02 -1.06068453106575E-01 1.85035732565144E-02 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58 5.72631547553537E-02 -8.38588589423520E-07 -3.41119454512156E-05 -6.30778991647539E-05 59 6.43824483511027E-02 -2.35475166994670E-06 -6.30778991647544E-05 -8.99143211073833E-05 60 -8.21613520934777E-03 6.96427607420037E-07 1.46153043639198E-05 1.64325720028291E-05 61 6.96406185608347E-07 7.75188628660888E-06 1.01777933216073E-03 2.91644952561679E-03 62 1.46148505227538E-05 1.01777933216073E-03 5.39794572697351E-02 1.15309331545435E-01 63 1.64320575168120E-05 2.91644952561679E-03 1.15309331545435E-01 2.13651538649269E-01 64 -2.09701685743674E-06 -8.71795896802748E-04 -2.95631546888582E-02 -4.97625683576944E-02 column 46 47 48 49 row 46 1.00150649526319E+00 47 3.43732100058007E-07 9.99999998783971E-01 48 -2.96473549124778E-06 2.31365593366179E-10 1.00000013599105E+00 49 -1.89778353057204E-05 -1.54739410172913E-06 1.99907936452846E-05 1.00088828156977E+00 50 2.21640429943769E-05 8.17907619001124E-06 -9.67575124840406E-05 -3.37087704539797E-03 51 5.38203471687926E-06 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-1.05879118406788E-22 1.35525271560688E-20 63 -4.97625683576944E-02 -5.29395592033938E-23 0.00000000000000E+00 2.71050543121376E-20 64 1.07222935134193E-02 1.32348898008484E-23 2.11758236813575E-22 0.00000000000000E+00 column 50 51 52 53 row 50 1.01158647229402E+00 51 5.97322456749424E-03 1.00301561470201E+00 52 -2.26320773812690E-03 -1.14119204811014E-03 1.00043183167701E+00 53 -8.38173639226143E-05 -4.28688742784002E-05 1.63119189136440E-05 1.00000093913506E+00 54 -1.17937720889821E-02 -5.40021319760152E-03 2.04638793739234E-03 1.26399918654405E-04 55 -3.19558751578974E-02 -1.40337691729986E-02 5.31198802937325E-03 3.66710311500929E-04 56 9.26023390249020E-03 3.97796102167424E-03 -1.50482436745462E-03 -1.10278143165559E-04 57 8.35606403348448E-05 4.27375715185264E-05 -1.62619572571216E-05 -1.18671500584913E-06 58 1.17576490311535E-02 5.38367292429862E-03 -2.04012007082306E-03 -1.61439737833352E-04 59 3.18579977428020E-02 1.39907852445688E-02 -5.29571798028953E-03 -4.68770767019183E-04 60 -9.23187080014751E-03 -3.96577695410521E-03 1.50021525196237E-03 1.41007519494064E-04 61 1.05879118406788E-22 2.64697796016969E-23 -7.94093388050907E-23 0.00000000000000E+00 62 -5.42101086242752E-20 -5.42101086242752E-20 6.77626357803440E-21 -5.29395592033938E-23 63 -3.25260651745651E-19 -1.62630325872826E-19 5.42101086242752E-20 1.05879118406788E-22 64 5.42101086242752E-20 -2.71050543121376E-20 6.77626357803440E-21 1.05879118406788E-22 column 54 55 56 57 row 54 1.00893463589830E+00 55 2.12051273139377E-02 1.04581042280978E+00 56 -5.77393829550742E-03 -1.17855517238740E-02 1.00291737346506E+00 57 -1.61439737833352E-04 -4.68770767019183E-04 1.41007519494064E-04 1.00000093185433E+00 58 -1.20827177163059E-02 -2.92796259476872E-02 8.06338611703437E-03 1.25409454312568E-04 59 -2.92796259476872E-02 -6.55776674222845E-02 1.72540351203160E-02 3.63834311233167E-04 60 8.06338611703437E-03 1.72540351203160E-02 -4.40960107447387E-03 -1.09413034476264E-04 61 1.05879118406788E-22 -4.23516473627150E-22 -1.85288457211878E-22 0.00000000000000E+00 62 -5.42101086242752E-20 -2.16840434497101E-19 -2.71050543121376E-20 2.11758236813575E-22 63 -1.08420217248550E-19 -2.16840434497101E-19 -1.62630325872826E-19 -1.05879118406788E-22 64 2.71050543121376E-20 1.08420217248550E-19 4.06575814682064E-20 0.00000000000000E+00 column 58 59 60 61 row 58 1.00886050606378E+00 59 2.10254910866177E-02 1.04540809100427E+00 60 -5.72446784584811E-03 -1.16796948464467E-02 1.00289031970070E+00 61 5.29395592033938E-23 -1.05879118406788E-22 -1.32348898008484E-22 1.00000025122590E+00 62 5.42101086242752E-20 0.00000000000000E+00 -8.13151629364128E-20 3.55358109345162E-05 63 -1.08420217248550E-19 -6.50521303491303E-19 -1.62630325872826E-19 1.03500661250183E-04 64 -2.71050543121376E-20 0.00000000000000E+00 5.42101086242752E-20 -3.11625941230118E-05 column 62 63 64 row 62 1.00318520358526E+00 63 8.16445451000560E-03 1.01996871906257E+00 64 -2.31422098512660E-03 -5.52149301654496E-03 1.00150577523906E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 14 15 16 17 18 19 20 21 22 23 24 25 26 27 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 11: -0.39 6.30 0.00 1.54 0.00 0.00 6.91 0.05 0.00 0.00 0.00 0.00 -0.15 89.75 12: -0.01 -0.27 0.00 0.42 0.00 0.00 5.82 0.06 0.00 0.00 0.00 0.00 0.57 18.46 14: 3.05 0.06 0.00 0.43 0.00 0.00 0.04 0.14 0.00 0.00 0.00 0.00 0.17 0.00 15: -0.56 0.76 0.00 1.35 0.00 0.00 1.43 3.72 0.00 0.00 0.00 0.00 8.01 -0.08 17: 6.37 2.33 0.00 31.71 0.00 0.00 0.01 0.96 0.00 0.00 0.00 0.00 51.09 -0.09 18: -1.18 0.33 0.00 1.76 0.00 0.00 0.39 1.71 0.00 0.00 0.00 0.00 -0.61 1.09 19: 0.00 0.00 0.00 0.00 0.00 47.35 0.01 0.00 0.00 0.00 54.32 0.00 0.00 0.00 20: 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 2.37 0.00 0.00 0.00 21: 0.00 0.00 8.87 0.00 41.22 0.00 0.00 0.00 0.04 0.00 0.00 53.24 0.00 0.00 22: 0.00 0.00 0.81 0.00 -0.08 0.00 0.00 0.00 0.38 0.00 0.00 1.63 0.00 0.00 24: 90.51 0.00 0.00 6.03 0.00 0.00 1.15 0.26 0.00 0.00 0.00 0.00 0.43 -0.02 25: -0.10 0.03 0.00 0.20 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.41 -1.71 27: 1.85 -0.04 0.00 41.52 0.00 0.01 16.19 8.61 0.00 0.00 0.00 0.00 25.45 0.07 31: 0.03 44.37 44.57 1.30 4.17 0.00 2.68 0.00 -0.03 0.00 0.00 0.66 0.09 0.50 32: 0.01 -0.11 0.06 -0.09 -0.11 0.00 -0.27 0.02 -0.05 0.00 0.00 -1.13 -0.03 -4.58 36: 0.01 0.63 0.17 1.76 10.90 12.90 16.33 1.77 3.89 24.89 10.83 10.23 0.67 0.78 40: 0.01 0.63 0.16 1.78 10.77 13.89 15.23 1.78 3.74 25.26 10.94 10.15 0.67 0.77 44: 0.00 0.04 0.04 2.68 3.50 0.00 0.55 38.74 42.31 0.00 0.00 3.61 6.88 0.11 49: 0.03 44.41 44.53 1.30 4.18 0.00 2.68 0.00 -0.03 0.00 0.00 0.66 0.09 0.50 50: 0.01 -0.11 0.06 -0.09 -0.11 0.00 -0.27 0.02 -0.05 0.00 0.00 -1.13 -0.03 -4.58 54: 0.01 0.63 0.17 1.77 10.91 12.90 16.32 1.77 3.88 24.88 10.83 10.22 0.69 0.78 58: 0.01 0.63 0.16 1.79 10.78 13.89 15.22 1.78 3.73 25.25 10.95 10.14 0.69 0.77 62: 0.00 0.04 0.04 2.68 3.49 0.00 0.55 38.75 42.34 0.00 0.00 3.57 6.90 0.11 63: 0.02 0.00 0.00 -0.20 -0.01 0.00 0.00 -0.14 -0.03 0.00 0.00 -0.18 -1.00 -0.03 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.14 0.06 0.00 1.00 0.07 0.00 0.42 0.03 0.47 0.01 0.50 0.01 1.00 1.00 0.00 0.00 0.70 0.00 1.00 1.00 0.97 -0.01 0.00 0.00 1.00 0.73 -0.01 0.00 1.00 0.73 -0.01 0.00 1.00 0.88 0.00 0.00 1.00 1.00 0.97 -0.01 0.00 0.00 1.00 0.73 -0.01 0.00 1.00 0.73 -0.01 0.00 1.00 0.88 0.00 0.00 === B === ====== SFO Overlap Matrix (valence part only) column 7 8 9 10 row 7 1.00000000000000E+00 8 -1.10098655986250E-16 1.00000000000000E+00 9 -1.89813915743270E-17 -1.40151272874637E-16 1.00000000000000E+00 10 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 11 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.19055669783807E-16 12 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -2.01181332708226E-17 13 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 14 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 -7.58902312897791E-02 -2.37658581018078E-01 2.03437718958789E-02 0.00000000000000E+00 18 -1.17579251051596E-01 -3.33712773947837E-01 1.22306784483018E-02 0.00000000000000E+00 19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -7.58902312897791E-02 20 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.17579251051596E-01 21 2.00428408081593E-04 1.24575049824980E-02 6.08534137536049E-03 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55 0.00000000000000E+00 6.77626357803440E-21 -5.29395592033938E-23 -1.35525271560688E-20 56 -6.77626357803440E-21 0.00000000000000E+00 -1.32348898008484E-23 0.00000000000000E+00 column 51 52 53 54 row 51 9.54591908995735E-01 52 1.16796948464453E-02 9.97109680299299E-01 53 -5.29395592033938E-23 6.61744490042422E-24 9.99999748774102E-01 54 -1.35525271560688E-20 3.38813178901720E-21 -3.55358109346410E-05 9.96814796414744E-01 55 0.00000000000000E+00 6.77626357803440E-21 -1.03500661249924E-04 -8.16445451000557E-03 56 -6.77626357803440E-21 1.69406589450860E-21 3.11625941228914E-05 2.31422098512698E-03 column 55 56 row 55 9.80031280937431E-01 56 5.52149301654342E-03 9.98494224760940E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 13 14 15 16 17 18 19 20 21 22 23 24 25 26 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 8: 2.63 0.00 -1.01 0.00 5.00 0.00 -0.04 0.00 0.42 0.00 -0.01 -0.04 0.05 118.45 11: 0.00 2.60 0.00 -1.00 0.00 5.01 0.00 -0.04 0.00 0.44 -0.04 -0.01 118.30 0.05 13: 1.25 0.00 45.20 0.01 0.69 0.00 0.34 0.00 0.65 0.00 6.35 47.28 0.00 -0.44 14: 0.05 0.00 -0.34 0.00 -0.07 0.00 1.18 0.00 0.00 0.00 0.28 2.09 0.00 -0.58 15: 0.00 1.24 0.01 45.15 0.00 0.71 0.00 0.36 0.00 0.63 47.28 6.35 -0.43 0.00 16: 0.00 0.05 0.00 -0.35 0.00 -0.07 0.00 1.18 0.00 0.00 2.10 0.28 -0.57 0.00 17: -0.01 0.00 45.52 0.01 14.79 0.00 8.62 0.00 4.82 0.00 3.10 23.06 0.00 0.64 18: 0.01 0.00 -0.22 0.00 0.04 0.00 -0.16 0.00 -0.07 0.00 -0.10 -0.75 0.00 -1.76 19: 0.00 -0.01 0.01 45.64 0.00 14.75 0.00 8.72 0.00 4.63 23.06 3.10 0.65 0.00 20: 0.00 0.01 0.00 -0.22 0.00 0.04 0.00 -0.16 0.00 -0.07 -0.75 -0.10 -1.76 0.00 23: 47.97 46.91 0.59 0.61 1.36 1.34 -0.05 -0.05 -0.07 -0.07 0.02 0.08 0.82 0.76 24: 0.00 0.00 0.00 0.00 -0.08 -0.08 -0.07 -0.06 -0.07 -0.07 -0.07 -0.33 -8.99 -8.36 28: 0.00 0.59 0.87 2.36 3.11 34.01 3.78 0.48 38.80 5.70 1.82 5.37 2.22 0.01 29: 0.00 -0.06 0.01 0.02 -0.02 -0.08 -0.02 -0.02 -0.05 0.02 -0.04 -0.15 -4.55 2.42 32: 0.60 -0.01 2.28 0.94 34.06 3.01 0.50 3.55 4.86 40.00 0.79 6.34 0.02 2.19 33: -0.06 0.00 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.02 -0.06 -0.01 -0.18 2.45 -4.58 36: 0.02 0.02 1.75 1.84 1.09 1.08 41.13 40.82 2.70 2.34 0.94 4.39 0.25 0.23 41: 46.88 48.00 0.62 0.58 1.35 1.35 -0.05 -0.05 -0.07 -0.08 0.08 0.02 0.75 0.83 42: 0.00 0.00 0.00 0.00 -0.08 -0.08 -0.07 -0.07 -0.06 -0.07 -0.33 -0.07 -8.27 -9.09 46: 0.00 0.60 0.95 2.27 3.03 34.10 3.81 0.45 39.67 4.85 6.38 0.80 2.21 0.03 47: 0.00 -0.06 0.01 0.02 -0.02 -0.08 -0.02 -0.02 -0.05 0.02 -0.18 -0.01 -4.60 2.46 50: 0.60 0.00 2.36 0.85 33.97 3.10 0.51 3.53 5.73 39.15 5.31 1.81 0.01 2.21 51: -0.06 0.00 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.02 -0.06 -0.14 -0.04 2.40 -4.53 54: 0.02 0.02 1.86 1.74 1.08 1.08 40.55 41.34 2.57 2.51 4.40 0.95 0.23 0.25 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.07 0.01 1.00 0.07 0.01 0.48 0.01 0.48 0.01 0.74 0.00 0.74 0.00 1.00 1.00 0.99 0.00 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.93 0.00 0.00 1.00 1.00 0.99 0.00 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.90 0.00 0.00 1.00 0.93 0.00 0.00 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. *** SPIN 1 *** E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -25.931 1.00 14 A 90.51% 2 S -24.327 2.00 2 O 6.37% 1 D:z2 -4.304 1.00 1 Mo 3.05% 1 P:z -38.401 2.00 1 Mo 1.85% 1 P:z -9.292 1.33 2 O -1.18% 2 D:z2 8.991 0.00 1 Mo -22.125 1.00 15 A 44.41% 3 S -20.709 2.00 4 Cl 44.37% 3 S -20.709 2.00 3 Cl 6.30% 2 S -4.126 1.00 1 Mo 2.33% 1 D:z2 -4.304 1.00 1 Mo -21.628 1.00 16 A 44.57% 3 S -20.709 2.00 3 Cl 44.53% 3 S -20.709 2.00 4 Cl 8.87% 1 D:xy -4.304 1.00 1 Mo -21.571 1.00 13 B 47.97% 3 S -20.709 2.00 3 Cl 46.88% 3 S -20.709 2.00 4 Cl 2.63% 2 P:x -0.821 0.00 1 Mo 1.25% 1 D:xz -4.304 1.00 1 Mo -21.564 1.00 14 B 48.00% 3 S -20.709 2.00 4 Cl 46.91% 3 S -20.709 2.00 3 Cl 2.60% 2 P:y -0.821 0.00 1 Mo 1.24% 1 D:yz -4.304 1.00 1 Mo -12.530 1.00 17 A 41.52% 1 P:z -9.292 1.33 2 O 31.71% 1 D:z2 -4.304 1.00 1 Mo 6.03% 2 S -24.327 2.00 2 O 2.68% 2 P:z -8.777 1.67 3 Cl 2.68% 2 P:z -8.777 1.67 4 Cl 1.79% 2 P:y -8.777 1.67 4 Cl 1.78% 2 P:y -8.777 1.67 3 Cl 1.77% 2 P:x -8.777 1.67 4 Cl 1.76% 2 P:x -8.777 1.67 3 Cl 1.76% 2 D:z2 8.991 0.00 1 Mo 1.54% 2 S -4.126 1.00 1 Mo 1.35% 2 P:z -0.821 0.00 1 Mo 1.30% 3 S -20.709 2.00 4 Cl 1.30% 3 S -20.709 2.00 3 Cl -12.425 1.00 15 B 45.52% 1 P:x -9.292 1.33 2 O 45.20% 1 D:xz -4.304 1.00 1 Mo 2.36% 2 P:y -8.777 1.67 4 Cl 2.28% 2 P:y -8.777 1.67 3 Cl 1.86% 2 P:z -8.777 1.67 4 Cl 1.75% 2 P:z -8.777 1.67 3 Cl -1.01% 2 P:x -0.821 0.00 1 Mo -12.422 1.00 16 B 45.64% 1 P:y -9.292 1.33 2 O 45.15% 1 D:yz -4.304 1.00 1 Mo 2.36% 2 P:x -8.777 1.67 3 Cl 2.27% 2 P:x -8.777 1.67 4 Cl 1.84% 2 P:z -8.777 1.67 3 Cl 1.74% 2 P:z -8.777 1.67 4 Cl -11.932 1.00 18 A 41.22% 1 D:xy -4.304 1.00 1 Mo 10.91% 2 P:x -8.777 1.67 4 Cl 10.90% 2 P:x -8.777 1.67 3 Cl 10.78% 2 P:y -8.777 1.67 4 Cl 10.77% 2 P:y -8.777 1.67 3 Cl 4.18% 3 S -20.709 2.00 4 Cl 4.17% 3 S -20.709 2.00 3 Cl 3.50% 2 P:z -8.777 1.67 3 Cl 3.49% 2 P:z -8.777 1.67 4 Cl -11.532 1.00 19 A 47.35% 1 D:x2-y2 -4.304 1.00 1 Mo 13.89% 2 P:y -8.777 1.67 4 Cl 13.89% 2 P:y -8.777 1.67 3 Cl 12.90% 2 P:x -8.777 1.67 4 Cl 12.90% 2 P:x -8.777 1.67 3 Cl -11.234 1.00 20 A 16.33% 2 P:x -8.777 1.67 3 Cl 16.32% 2 P:x -8.777 1.67 4 Cl 16.19% 1 P:z -9.292 1.33 2 O 15.23% 2 P:y -8.777 1.67 3 Cl 15.22% 2 P:y -8.777 1.67 4 Cl 6.91% 2 S -4.126 1.00 1 Mo 5.82% 3 S 2.249 0.00 1 Mo 2.68% 3 S -20.709 2.00 3 Cl 2.68% 3 S -20.709 2.00 4 Cl 1.43% 2 P:z -0.821 0.00 1 Mo 1.15% 2 S -24.327 2.00 2 O -10.444 1.00 17 B 34.06% 2 P:y -8.777 1.67 3 Cl 33.97% 2 P:y -8.777 1.67 4 Cl 14.79% 1 P:x -9.292 1.33 2 O 5.00% 2 P:x -0.821 0.00 1 Mo 3.11% 2 P:x -8.777 1.67 3 Cl 3.03% 2 P:x -8.777 1.67 4 Cl 1.36% 3 S -20.709 2.00 3 Cl 1.35% 3 S -20.709 2.00 4 Cl 1.09% 2 P:z -8.777 1.67 3 Cl 1.08% 2 P:z -8.777 1.67 4 Cl -10.437 1.00 18 B 34.10% 2 P:x -8.777 1.67 4 Cl 34.01% 2 P:x -8.777 1.67 3 Cl 14.75% 1 P:y -9.292 1.33 2 O 5.01% 2 P:y -0.821 0.00 1 Mo 3.10% 2 P:y -8.777 1.67 4 Cl 3.01% 2 P:y -8.777 1.67 3 Cl 1.35% 3 S -20.709 2.00 4 Cl 1.34% 3 S -20.709 2.00 3 Cl 1.08% 2 P:z -8.777 1.67 4 Cl 1.08% 2 P:z -8.777 1.67 3 Cl -9.801 1.00 21 A 38.75% 2 P:z -8.777 1.67 4 Cl 38.74% 2 P:z -8.777 1.67 3 Cl 8.61% 1 P:z -9.292 1.33 2 O 3.72% 2 P:z -0.821 0.00 1 Mo 1.78% 2 P:y -8.777 1.67 3 Cl 1.78% 2 P:y -8.777 1.67 4 Cl 1.77% 2 P:x -8.777 1.67 3 Cl 1.77% 2 P:x -8.777 1.67 4 Cl 1.71% 2 D:z2 8.991 0.00 1 Mo -9.247 1.00 19 B 41.13% 2 P:z -8.777 1.67 3 Cl 40.55% 2 P:z -8.777 1.67 4 Cl 8.62% 1 P:x -9.292 1.33 2 O 3.81% 2 P:x -8.777 1.67 4 Cl 3.78% 2 P:x -8.777 1.67 3 Cl 1.18% 2 D:xz 8.991 0.00 1 Mo -9.242 1.00 20 B 41.34% 2 P:z -8.777 1.67 4 Cl 40.82% 2 P:z -8.777 1.67 3 Cl 8.72% 1 P:y -9.292 1.33 2 O 3.55% 2 P:y -8.777 1.67 3 Cl 3.53% 2 P:y -8.777 1.67 4 Cl 1.18% 2 D:yz 8.991 0.00 1 Mo -9.014 1.00 21 B 39.67% 2 P:x -8.777 1.67 4 Cl 38.80% 2 P:x -8.777 1.67 3 Cl 5.73% 2 P:y -8.777 1.67 4 Cl 4.86% 2 P:y -8.777 1.67 3 Cl 4.82% 1 P:x -9.292 1.33 2 O 2.70% 2 P:z -8.777 1.67 3 Cl 2.57% 2 P:z -8.777 1.67 4 Cl -8.999 1.00 22 B 40.00% 2 P:y -8.777 1.67 3 Cl 39.15% 2 P:y -8.777 1.67 4 Cl 5.70% 2 P:x -8.777 1.67 3 Cl 4.85% 2 P:x -8.777 1.67 4 Cl 4.63% 1 P:y -9.292 1.33 2 O 2.51% 2 P:z -8.777 1.67 4 Cl 2.34% 2 P:z -8.777 1.67 3 Cl -8.937 1.00 22 A 42.34% 2 P:z -8.777 1.67 4 Cl 42.31% 2 P:z -8.777 1.67 3 Cl 3.89% 2 P:x -8.777 1.67 3 Cl 3.88% 2 P:x -8.777 1.67 4 Cl 3.74% 2 P:y -8.777 1.67 3 Cl 3.73% 2 P:y -8.777 1.67 4 Cl -8.378 1.00 23 A 25.26% 2 P:y -8.777 1.67 3 Cl 25.25% 2 P:y -8.777 1.67 4 Cl 24.89% 2 P:x -8.777 1.67 3 Cl 24.88% 2 P:x -8.777 1.67 4 Cl -7.361 0.00 24 A 54.32% 1 D:x2-y2 -4.304 1.00 1 Mo 10.95% 2 P:y -8.777 1.67 4 Cl 10.94% 2 P:y -8.777 1.67 3 Cl 10.83% 2 P:x -8.777 1.67 4 Cl 10.83% 2 P:x -8.777 1.67 3 Cl 2.37% 2 D:x2-y2 8.991 0.00 1 Mo -5.813 0.00 23 B 47.28% 1 D:yz -4.304 1.00 1 Mo 23.06% 1 P:y -9.292 1.33 2 O 6.38% 2 P:x -8.777 1.67 4 Cl 6.35% 1 D:xz -4.304 1.00 1 Mo 5.31% 2 P:y -8.777 1.67 4 Cl 4.40% 2 P:z -8.777 1.67 4 Cl 3.10% 1 P:x -9.292 1.33 2 O 2.10% 2 D:yz 8.991 0.00 1 Mo 1.82% 2 P:x -8.777 1.67 3 Cl -5.812 0.00 24 B 47.28% 1 D:xz -4.304 1.00 1 Mo 23.06% 1 P:x -9.292 1.33 2 O 6.35% 1 D:yz -4.304 1.00 1 Mo 6.34% 2 P:y -8.777 1.67 3 Cl 5.37% 2 P:x -8.777 1.67 3 Cl 4.39% 2 P:z -8.777 1.67 3 Cl 3.10% 1 P:y -9.292 1.33 2 O 2.09% 2 D:xz 8.991 0.00 1 Mo 1.81% 2 P:y -8.777 1.67 4 Cl -4.520 0.00 25 A 53.24% 1 D:xy -4.304 1.00 1 Mo 10.23% 2 P:x -8.777 1.67 3 Cl 10.22% 2 P:x -8.777 1.67 4 Cl 10.15% 2 P:y -8.777 1.67 3 Cl 10.14% 2 P:y -8.777 1.67 4 Cl 3.61% 2 P:z -8.777 1.67 3 Cl 3.57% 2 P:z -8.777 1.67 4 Cl 1.63% 2 D:xy 8.991 0.00 1 Mo -1.13% 4 S 12.474 0.00 3 Cl -1.13% 4 S 12.474 0.00 4 Cl -4.107 0.00 26 A 51.09% 1 D:z2 -4.304 1.00 1 Mo 25.45% 1 P:z -9.292 1.33 2 O 8.01% 2 P:z -0.821 0.00 1 Mo 6.90% 2 P:z -8.777 1.67 4 Cl 6.88% 2 P:z -8.777 1.67 3 Cl -1.00% 3 P:z 10.973 0.00 4 Cl *** SPIN 2 *** E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -25.931 1.00 14 A 90.51% 2 S -24.327 2.00 2 O 6.37% 1 D:z2 -4.304 1.00 1 Mo 3.05% 1 P:z -38.401 2.00 1 Mo 1.85% 1 P:z -9.292 1.33 2 O -1.18% 2 D:z2 8.991 0.00 1 Mo -22.125 1.00 15 A 44.41% 3 S -20.709 2.00 4 Cl 44.37% 3 S -20.709 2.00 3 Cl 6.30% 2 S -4.126 1.00 1 Mo 2.33% 1 D:z2 -4.304 1.00 1 Mo -21.628 1.00 16 A 44.57% 3 S -20.709 2.00 3 Cl 44.53% 3 S -20.709 2.00 4 Cl 8.87% 1 D:xy -4.304 1.00 1 Mo -21.571 1.00 13 B 47.97% 3 S -20.709 2.00 3 Cl 46.88% 3 S -20.709 2.00 4 Cl 2.63% 2 P:x -0.821 0.00 1 Mo 1.25% 1 D:xz -4.304 1.00 1 Mo -21.564 1.00 14 B 48.00% 3 S -20.709 2.00 4 Cl 46.91% 3 S -20.709 2.00 3 Cl 2.60% 2 P:y -0.821 0.00 1 Mo 1.24% 1 D:yz -4.304 1.00 1 Mo -12.530 1.00 17 A 41.52% 1 P:z -9.292 1.33 2 O 31.71% 1 D:z2 -4.304 1.00 1 Mo 6.03% 2 S -24.327 2.00 2 O 2.68% 2 P:z -8.777 1.67 3 Cl 2.68% 2 P:z -8.777 1.67 4 Cl 1.79% 2 P:y -8.777 1.67 4 Cl 1.78% 2 P:y -8.777 1.67 3 Cl 1.77% 2 P:x -8.777 1.67 4 Cl 1.76% 2 P:x -8.777 1.67 3 Cl 1.76% 2 D:z2 8.991 0.00 1 Mo 1.54% 2 S -4.126 1.00 1 Mo 1.35% 2 P:z -0.821 0.00 1 Mo 1.30% 3 S -20.709 2.00 4 Cl 1.30% 3 S -20.709 2.00 3 Cl -12.425 1.00 15 B 45.52% 1 P:x -9.292 1.33 2 O 45.20% 1 D:xz -4.304 1.00 1 Mo 2.36% 2 P:y -8.777 1.67 4 Cl 2.28% 2 P:y -8.777 1.67 3 Cl 1.86% 2 P:z -8.777 1.67 4 Cl 1.75% 2 P:z -8.777 1.67 3 Cl -1.01% 2 P:x -0.821 0.00 1 Mo -12.422 1.00 16 B 45.64% 1 P:y -9.292 1.33 2 O 45.15% 1 D:yz -4.304 1.00 1 Mo 2.36% 2 P:x -8.777 1.67 3 Cl 2.27% 2 P:x -8.777 1.67 4 Cl 1.84% 2 P:z -8.777 1.67 3 Cl 1.74% 2 P:z -8.777 1.67 4 Cl -11.932 1.00 18 A 41.22% 1 D:xy -4.304 1.00 1 Mo 10.91% 2 P:x -8.777 1.67 4 Cl 10.90% 2 P:x -8.777 1.67 3 Cl 10.78% 2 P:y -8.777 1.67 4 Cl 10.77% 2 P:y -8.777 1.67 3 Cl 4.18% 3 S -20.709 2.00 4 Cl 4.17% 3 S -20.709 2.00 3 Cl 3.50% 2 P:z -8.777 1.67 3 Cl 3.49% 2 P:z -8.777 1.67 4 Cl -11.532 1.00 19 A 47.35% 1 D:x2-y2 -4.304 1.00 1 Mo 13.89% 2 P:y -8.777 1.67 4 Cl 13.89% 2 P:y -8.777 1.67 3 Cl 12.90% 2 P:x -8.777 1.67 4 Cl 12.90% 2 P:x -8.777 1.67 3 Cl -11.234 1.00 20 A 16.33% 2 P:x -8.777 1.67 3 Cl 16.32% 2 P:x -8.777 1.67 4 Cl 16.19% 1 P:z -9.292 1.33 2 O 15.23% 2 P:y -8.777 1.67 3 Cl 15.22% 2 P:y -8.777 1.67 4 Cl 6.91% 2 S -4.126 1.00 1 Mo 5.82% 3 S 2.249 0.00 1 Mo 2.68% 3 S -20.709 2.00 3 Cl 2.68% 3 S -20.709 2.00 4 Cl 1.43% 2 P:z -0.821 0.00 1 Mo 1.15% 2 S -24.327 2.00 2 O -10.444 1.00 17 B 34.06% 2 P:y -8.777 1.67 3 Cl 33.97% 2 P:y -8.777 1.67 4 Cl 14.79% 1 P:x -9.292 1.33 2 O 5.00% 2 P:x -0.821 0.00 1 Mo 3.11% 2 P:x -8.777 1.67 3 Cl 3.03% 2 P:x -8.777 1.67 4 Cl 1.36% 3 S -20.709 2.00 3 Cl 1.35% 3 S -20.709 2.00 4 Cl 1.09% 2 P:z -8.777 1.67 3 Cl 1.08% 2 P:z -8.777 1.67 4 Cl -10.437 1.00 18 B 34.10% 2 P:x -8.777 1.67 4 Cl 34.01% 2 P:x -8.777 1.67 3 Cl 14.75% 1 P:y -9.292 1.33 2 O 5.01% 2 P:y -0.821 0.00 1 Mo 3.10% 2 P:y -8.777 1.67 4 Cl 3.01% 2 P:y -8.777 1.67 3 Cl 1.35% 3 S -20.709 2.00 4 Cl 1.34% 3 S -20.709 2.00 3 Cl 1.08% 2 P:z -8.777 1.67 4 Cl 1.08% 2 P:z -8.777 1.67 3 Cl -9.801 1.00 21 A 38.75% 2 P:z -8.777 1.67 4 Cl 38.74% 2 P:z -8.777 1.67 3 Cl 8.61% 1 P:z -9.292 1.33 2 O 3.72% 2 P:z -0.821 0.00 1 Mo 1.78% 2 P:y -8.777 1.67 3 Cl 1.78% 2 P:y -8.777 1.67 4 Cl 1.77% 2 P:x -8.777 1.67 3 Cl 1.77% 2 P:x -8.777 1.67 4 Cl 1.71% 2 D:z2 8.991 0.00 1 Mo -9.247 1.00 19 B 41.13% 2 P:z -8.777 1.67 3 Cl 40.55% 2 P:z -8.777 1.67 4 Cl 8.62% 1 P:x -9.292 1.33 2 O 3.81% 2 P:x -8.777 1.67 4 Cl 3.78% 2 P:x -8.777 1.67 3 Cl 1.18% 2 D:xz 8.991 0.00 1 Mo -9.242 1.00 20 B 41.34% 2 P:z -8.777 1.67 4 Cl 40.82% 2 P:z -8.777 1.67 3 Cl 8.72% 1 P:y -9.292 1.33 2 O 3.55% 2 P:y -8.777 1.67 3 Cl 3.53% 2 P:y -8.777 1.67 4 Cl 1.18% 2 D:yz 8.991 0.00 1 Mo -9.014 1.00 21 B 39.67% 2 P:x -8.777 1.67 4 Cl 38.80% 2 P:x -8.777 1.67 3 Cl 5.73% 2 P:y -8.777 1.67 4 Cl 4.86% 2 P:y -8.777 1.67 3 Cl 4.82% 1 P:x -9.292 1.33 2 O 2.70% 2 P:z -8.777 1.67 3 Cl 2.57% 2 P:z -8.777 1.67 4 Cl -8.999 1.00 22 B 40.00% 2 P:y -8.777 1.67 3 Cl 39.15% 2 P:y -8.777 1.67 4 Cl 5.70% 2 P:x -8.777 1.67 3 Cl 4.85% 2 P:x -8.777 1.67 4 Cl 4.63% 1 P:y -9.292 1.33 2 O 2.51% 2 P:z -8.777 1.67 4 Cl 2.34% 2 P:z -8.777 1.67 3 Cl -8.937 1.00 22 A 42.34% 2 P:z -8.777 1.67 4 Cl 42.31% 2 P:z -8.777 1.67 3 Cl 3.89% 2 P:x -8.777 1.67 3 Cl 3.88% 2 P:x -8.777 1.67 4 Cl 3.74% 2 P:y -8.777 1.67 3 Cl 3.73% 2 P:y -8.777 1.67 4 Cl -8.378 1.00 23 A 25.26% 2 P:y -8.777 1.67 3 Cl 25.25% 2 P:y -8.777 1.67 4 Cl 24.89% 2 P:x -8.777 1.67 3 Cl 24.88% 2 P:x -8.777 1.67 4 Cl -7.361 0.00 24 A 54.32% 1 D:x2-y2 -4.304 1.00 1 Mo 10.95% 2 P:y -8.777 1.67 4 Cl 10.94% 2 P:y -8.777 1.67 3 Cl 10.83% 2 P:x -8.777 1.67 4 Cl 10.83% 2 P:x -8.777 1.67 3 Cl 2.37% 2 D:x2-y2 8.991 0.00 1 Mo -5.813 0.00 23 B 47.28% 1 D:yz -4.304 1.00 1 Mo 23.06% 1 P:y -9.292 1.33 2 O 6.38% 2 P:x -8.777 1.67 4 Cl 6.35% 1 D:xz -4.304 1.00 1 Mo 5.31% 2 P:y -8.777 1.67 4 Cl 4.40% 2 P:z -8.777 1.67 4 Cl 3.10% 1 P:x -9.292 1.33 2 O 2.10% 2 D:yz 8.991 0.00 1 Mo 1.82% 2 P:x -8.777 1.67 3 Cl -5.812 0.00 24 B 47.28% 1 D:xz -4.304 1.00 1 Mo 23.06% 1 P:x -9.292 1.33 2 O 6.35% 1 D:yz -4.304 1.00 1 Mo 6.34% 2 P:y -8.777 1.67 3 Cl 5.37% 2 P:x -8.777 1.67 3 Cl 4.39% 2 P:z -8.777 1.67 3 Cl 3.10% 1 P:y -9.292 1.33 2 O 2.09% 2 D:xz 8.991 0.00 1 Mo 1.81% 2 P:y -8.777 1.67 4 Cl -4.520 0.00 25 A 53.24% 1 D:xy -4.304 1.00 1 Mo 10.23% 2 P:x -8.777 1.67 3 Cl 10.22% 2 P:x -8.777 1.67 4 Cl 10.15% 2 P:y -8.777 1.67 3 Cl 10.14% 2 P:y -8.777 1.67 4 Cl 3.61% 2 P:z -8.777 1.67 3 Cl 3.57% 2 P:z -8.777 1.67 4 Cl 1.63% 2 D:xy 8.991 0.00 1 Mo -1.13% 4 S 12.474 0.00 3 Cl -1.13% 4 S 12.474 0.00 4 Cl -4.107 0.00 26 A 51.09% 1 D:z2 -4.304 1.00 1 Mo 25.45% 1 P:z -9.292 1.33 2 O 8.01% 2 P:z -0.821 0.00 1 Mo 6.90% 2 P:z -8.777 1.67 4 Cl 6.88% 2 P:z -8.777 1.67 3 Cl -1.00% 3 P:z 10.973 0.00 4 Cl =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) Mo 12.50436473 2) O 22.20762094 3) Cl 64.38113369 4) Cl 64.38113363 5) Cl 64.38113363 6) Cl 64.38113369 ======================== No memory problems found ======================== Maximum number of active allocate calls: 1184 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 44.58 System= 0.92 Elapsed= 46.31 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.02 1 INIT ................ 0.01 0.03 0.00 0.32 0.07 0.14 1 GEOMET ................ 0.06 0.13 0.28 30.37 0.39 0.84 1 FRAGM ................ 0.08 0.18 0.01 0.74 0.10 0.21 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.03 0.07 0.00 0.32 0.04 0.08 1 MAINSY ................ 0.06 0.14 0.00 0.00 0.08 0.16 1 SYMFIT ................ 0.01 0.01 0.00 0.11 0.01 0.01 1 CORORT ................ 0.02 0.04 0.00 0.11 0.02 0.04 1 SYMORB ................ 0.02 0.04 0.00 0.00 0.02 0.05 1 FITINT ................ 2.53 5.67 0.00 0.00 2.55 5.51 1 CLSMAT ................ 0.02 0.05 0.00 0.00 0.02 0.05 1 ORTHON ................ 0.08 0.17 0.00 0.11 0.08 0.17 1 ETALOW ................ 0.01 0.01 0.00 0.00 0.01 0.01 1 GENPT ................ 1.73 3.89 0.22 23.81 1.97 4.25 1 PTBAS ................ 0.39 0.87 0.00 0.32 0.39 0.85 16 FOCKY ................ 1.84 65.93 0.01 11.43 1.86 64.28 16 FOCKTR ................ 0.01 0.21 0.00 0.42 0.01 0.21 16 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 16 SDIIS ................ 0.01 0.39 0.00 0.32 0.01 0.48 16 EMERGE ................ 0.07 2.35 0.00 1.38 0.07 2.30 1 COREPS ................ 1.73 3.89 0.00 0.42 1.75 3.78 1 TOTEN ................ 6.71 15.06 0.24 25.82 7.09 15.31 1 POPAN ................ 0.01 0.03 0.00 0.11 0.02 0.04 1 DEBYE ................ 0.20 0.45 0.00 0.11 0.21 0.44 1 INPUTE ................ 0.00 0.00 0.00 0.00 0.00 0.01 1 SYMORE ................ 0.00 0.01 0.00 0.00 0.00 0.01 4 METS ................ 0.01 0.05 0.00 0.00 0.01 0.05 1 CETS ................ 0.03 0.07 0.01 1.06 0.04 0.08 1 ELNRGY ................ 0.05 0.11 0.00 0.32 0.05 0.11 1 POPUL ................ 0.06 0.14 0.01 1.48 0.11 0.25 1 QMPOT ................ 0.00 0.00 0.00 0.00 0.00 0.01 1 EXIT PROCEDURE ......... 0.01 0.03 0.01 0.95 0.11 0.24 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.1% of 157629 *4k bytes Output: 3.4% of 15248 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 505911 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <15:52:31> ADF 2007.01 RunTime: Oct29-2007 15:52:31 <15:52:31> Molybdenum (DZ, 3d frozen) <15:52:32> RunType : CREATE <15:52:32> Net Charge: 0 (Nuclei minus Electrons) <15:52:32> Symmetry : ATOM <15:52:32> >>>> CORORT <15:52:32> >>>> FITINT <15:52:32> >>>> CLSMAT <15:52:32> >>>> ORTHON <15:52:32> >>>> GENPT <15:52:32> Acc.Num.Int.= 10.000 <15:52:32> Block Length= 75 <15:52:32> >>>> PTBAS <15:52:32> >>>> CYCLE <15:52:32> 1 <15:52:32> 2 ErrMat 1.19262557 MaxEl -0.48909088 <15:52:32> 3 ErrMat 4.27579547 MaxEl 1.85631785 <15:52:32> 4 ErrMat 4.12976054 MaxEl 1.77767128 <15:52:32> 5 ErrMat 3.93717354 MaxEl 1.67240466 <15:52:32> 6 ErrMat 0.65553710 MaxEl 0.22243277 <15:52:32> 7 ErrMat 0.55732408 MaxEl 0.20642262 <15:52:32> 8 ErrMat 0.05724509 MaxEl 0.02119991 <15:52:32> 9 ErrMat 0.00333733 MaxEl 0.00127687 <15:52:32> 10 ErrMat 0.00020617 MaxEl 0.00006525 <15:52:32> 11 ErrMat 0.00000414 MaxEl 0.00000153 <15:52:32> 12 ErrMat 0.00000004 MaxEl -0.00000002 <15:52:32> 13 ErrMat 0.00000000 MaxEl 0.00000000 <15:52:32> SCF converged <15:52:32> 14 ErrMat 0.00000000 MaxEl 0.00000000 <15:52:32> Solutions with partially occupied orbitals may not be <15:52:32> lowest in energy. You might consider lowering the <15:52:32> symmetry in the input and explicitly specifying integer <15:52:32> occupations. In that case always check that you obtain <15:52:32> an aufbau solution. <15:52:32> >>>> COREPS <15:52:33> >>>> POPAN <15:52:33> >>>> DEBYE <15:52:33> NORMAL TERMINATION <15:52:33> END <15:52:33> ADF 2007.01 RunTime: Oct29-2007 15:52:33 <15:52:33> Oxygen (DZ) <15:52:33> RunType : CREATE <15:52:34> Net Charge: 0 (Nuclei minus Electrons) <15:52:34> Symmetry : ATOM <15:52:34> >>>> CORORT <15:52:34> >>>> FITINT <15:52:34> >>>> CLSMAT <15:52:34> >>>> ORTHON <15:52:34> >>>> GENPT <15:52:34> Acc.Num.Int.= 10.000 <15:52:34> Block Length= 57 <15:52:34> >>>> PTBAS <15:52:34> >>>> CYCLE <15:52:34> 1 <15:52:34> 2 ErrMat 5.66303763 MaxEl -4.14141024 <15:52:34> 3 ErrMat 2.37460629 MaxEl -1.66201794 <15:52:34> 4 ErrMat 1.68212235 MaxEl -1.12760800 <15:52:34> 5 ErrMat 1.11350526 MaxEl -0.72879429 <15:52:34> 6 ErrMat 0.01888724 MaxEl -0.01163744 <15:52:34> 7 ErrMat 0.00107787 MaxEl 0.00064121 <15:52:34> 8 ErrMat 0.00000951 MaxEl 0.00000576 <15:52:34> 9 ErrMat 0.00000083 MaxEl -0.00000050 <15:52:34> 10 ErrMat 0.00000000 MaxEl 0.00000000 <15:52:34> SCF converged <15:52:34> 11 ErrMat 0.00000000 MaxEl 0.00000000 <15:52:34> Solutions with partially occupied orbitals may not be <15:52:34> lowest in energy. You might consider lowering the <15:52:34> symmetry in the input and explicitly specifying integer <15:52:34> occupations. In that case always check that you obtain <15:52:34> an aufbau solution. <15:52:34> >>>> COREPS <15:52:34> >>>> POPAN <15:52:34> >>>> DEBYE <15:52:34> NORMAL TERMINATION <15:52:34> END <15:52:35> ADF 2007.01 RunTime: Oct29-2007 15:52:35 <15:52:35> Chlorine (DZ) <15:52:35> RunType : CREATE <15:52:35> Net Charge: 0 (Nuclei minus Electrons) <15:52:35> Symmetry : ATOM <15:52:35> >>>> CORORT <15:52:35> >>>> FITINT <15:52:35> >>>> CLSMAT <15:52:35> >>>> ORTHON <15:52:35> >>>> GENPT <15:52:35> Acc.Num.Int.= 10.000 <15:52:35> Block Length= 64 <15:52:35> >>>> PTBAS <15:52:35> >>>> CYCLE <15:52:35> 1 <15:52:35> 2 ErrMat 36.14678205 MaxEl-13.34477718 <15:52:35> 3 ErrMat 22.97786553 MaxEl 7.61904010 <15:52:35> 4 ErrMat 14.00722576 MaxEl 4.73857488 <15:52:35> 5 ErrMat 9.25130447 MaxEl 3.20958089 <15:52:36> 6 ErrMat 1.02198334 MaxEl -0.41216800 <15:52:36> 7 ErrMat 0.14305661 MaxEl 0.06396934 <15:52:36> 8 ErrMat 0.01568741 MaxEl -0.00702241 <15:52:36> 9 ErrMat 0.00062160 MaxEl 0.00028346 <15:52:36> 10 ErrMat 0.00000340 MaxEl 0.00000159 <15:52:36> 11 ErrMat 0.00000006 MaxEl 0.00000002 <15:52:36> 12 ErrMat 0.00000000 MaxEl 0.00000000 <15:52:36> SCF converged <15:52:36> 13 ErrMat 0.00000000 MaxEl 0.00000000 <15:52:36> Solutions with partially occupied orbitals may not be <15:52:36> lowest in energy. You might consider lowering the <15:52:36> symmetry in the input and explicitly specifying integer <15:52:36> occupations. In that case always check that you obtain <15:52:36> an aufbau solution. <15:52:36> >>>> COREPS <15:52:36> >>>> POPAN <15:52:36> >>>> DEBYE <15:52:36> NORMAL TERMINATION <15:52:36> END <15:52:36> ADF 2007.01 RunTime: Oct29-2007 15:52:36 <15:52:36> MoOCl4, sp bp86 with double zeta basis sets <15:52:37> RunType : SINGLE POINT <15:52:37> Net Charge: 0 (Nuclei minus Electrons) <15:52:37> Spin polar: 0 (Spin_A minus Spin_B electrons) <15:52:37> Symmetry : C(2) <15:52:37> >>>> FRAGM <15:52:37> >>>> CORORT <15:52:37> >>>> FITINT <15:52:40> >>>> CLSMAT <15:52:40> >>>> ORTHON <15:52:40> >>>> GENPT <15:52:40> Acc.Num.Int.= 5.000 <15:52:41> Block Length= 128 <15:52:42> >>>> PTBAS <15:52:42> >>>> CYCLE <15:52:43> 1 <15:52:45> 2 ErrMat 1.43031030 MaxEl 0.33768919 <15:52:47> 3 ErrMat 0.36735059 MaxEl 0.10105261 <15:52:49> 4 ErrMat 1.47247699 MaxEl 0.25113297 <15:52:51> 5 ErrMat 0.33343878 MaxEl 0.04900579 <15:52:53> 6 ErrMat 0.30221459 MaxEl -0.06772518 <15:52:55> 7 ErrMat 0.27976158 MaxEl -0.06475519 <15:52:57> 8 ErrMat 0.19321310 MaxEl -0.04387904 <15:52:59> 9 ErrMat 0.03077664 MaxEl -0.00834994 <15:53:01> 10 ErrMat 0.00573398 MaxEl 0.00107821 <15:53:03> 11 ErrMat 0.00101975 MaxEl -0.00022998 <15:53:05> 12 ErrMat 0.00018489 MaxEl -0.00002387 <15:53:07> 13 ErrMat 0.00003295 MaxEl -0.00000526 <15:53:09> 14 ErrMat 0.00000508 MaxEl -0.00000118 <15:53:11> 15 ErrMat 0.00000125 MaxEl -0.00000022 <15:53:11> SCF converged <15:53:13> 16 ErrMat 0.00000019 MaxEl 0.00000005 <15:53:14> >>>> COREPS <15:53:15> >>>> TOTEN <15:53:22> >>>> POPAN <15:53:22> >>>> DEBYE <15:53:22> >>>> AMETS <15:53:22> Bond Energy LDA -1.02125943 a.u. <15:53:23> Bond Energy LDA -27.78988309 eV <15:53:23> + GGA-X -0.82610929 a.u. <15:53:23> + GGA-X -22.47957757 eV <15:53:23> + GGA-XC -0.91534924 a.u. <15:53:23> + GGA-XC -24.90792024 eV <15:53:23> >>>> POPUL <15:53:23> NORMAL TERMINATION <15:53:23> END cclib-1.1/data/ADF/basicADF2007.01/dvb_sp_b.adfin0000664000175000017500000000212212106006175020550 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_sp_b.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end PRINT Smat EPRINT SCF Eigvec, Err1 End end input eor cclib-1.1/data/ADF/basicADF2007.01/mo_sp.adfin0000664000175000017500000000031012106006175020104 0ustar noelnoel00000000000000$ADFBIN/adf << eor > mo_sp.adfout title Mo, triple zeta, large frozen core Basis TYPE TZP End charge 0 0 atoms Mo 0 0 0 end XC GGA Blyp end PRINT Smat EPRINT SCF Eigvec End end input eor cclib-1.1/data/ADF/basicADF2007.01/dvb_ir.adfout0000664000175000017500000434115412106006175020457 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:45:34 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.25 System= 0.36 Elapsed= 0.91 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.39 0.00 0.27 0.00 0.81 1 INIT ................ 0.01 3.91 0.00 0.00 0.02 1.99 1 GEOMET ................ 0.04 17.97 0.34 95.15 0.53 57.82 1 INPUTA ................ 0.00 1.95 0.00 0.54 0.02 1.91 1 MAINSY ................ 0.01 5.86 0.01 1.89 0.10 11.20 1 SYMFIT ................ 0.00 0.78 0.00 0.00 0.00 0.13 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.09 1 SYMORB ................ 0.00 0.78 0.00 0.00 0.00 0.18 1 FITINT ................ 0.02 7.81 0.00 0.00 0.02 2.16 1 CLSMAT ................ 0.00 0.39 0.00 0.00 0.00 0.12 1 ORTHON ................ 0.00 1.17 0.00 0.00 0.00 0.25 1 ETALOW ................ 0.00 0.39 0.00 0.00 0.00 0.14 1 GENPT ................ 0.02 8.59 0.00 0.54 0.03 3.25 1 PTBAS ................ 0.01 3.13 0.00 0.00 0.01 1.06 3 FOCKY ................ 0.02 28.12 0.00 0.54 0.02 8.12 3 FOCKTR ................ 0.00 1.17 0.00 0.00 0.00 0.42 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.56 0.00 0.00 0.00 0.40 3 EMERGE ................ 0.00 3.12 0.00 0.27 0.00 1.25 1 COREPS ................ 0.01 4.30 0.00 0.00 0.01 1.22 1 POPAN ................ 0.01 2.34 0.00 0.00 0.01 1.25 1 DEBYE ................ 0.00 0.78 0.00 0.00 0.00 0.19 1 QMPOT ................ 0.01 3.91 0.00 0.27 0.05 5.12 1 EXIT PROCEDURE ......... 0.00 1.56 0.00 0.54 0.01 0.90 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:45:34> ADF 2007.01 RunTime: Oct30-2007 10:45:34 <10:45:34> Hydrogen (SZ) <10:45:34> RunType : CREATE <10:45:34> Net Charge: 0 (Nuclei minus Electrons) <10:45:34> Symmetry : ATOM <10:45:34> >>>> CORORT <10:45:34> >>>> FITINT <10:45:34> >>>> CLSMAT <10:45:34> >>>> ORTHON <10:45:34> >>>> GENPT <10:45:34> Acc.Num.Int.= 10.000 <10:45:34> Block Length= 34 <10:45:34> >>>> PTBAS <10:45:34> >>>> CYCLE <10:45:34> 1 <10:45:34> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:34> SCF converged <10:45:34> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:34> Solutions with partially occupied orbitals may not be <10:45:34> lowest in energy. You might consider lowering the <10:45:34> symmetry in the input and explicitly specifying integer <10:45:34> occupations. In that case always check that you obtain <10:45:34> an aufbau solution. <10:45:35> >>>> COREPS <10:45:35> >>>> POPAN <10:45:35> >>>> DEBYE <10:45:35> NORMAL TERMINATION <10:45:35> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:45:35 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.28 System= 0.37 Elapsed= 0.81 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.34 0.00 0.27 0.00 0.87 1 INIT ................ 0.01 3.77 0.00 0.00 0.02 2.15 1 GEOMET ................ 0.04 14.38 0.35 94.96 0.40 48.92 1 INPUTA ................ 0.01 2.05 0.00 0.00 0.05 6.73 1 MAINSY ................ 0.02 5.82 0.01 1.59 0.07 8.08 1 SYMFIT ................ 0.00 0.00 0.00 0.27 0.00 0.15 1 CORORT ................ 0.00 0.34 0.00 0.00 0.00 0.11 1 SYMORB ................ 0.00 1.37 0.00 0.00 0.00 0.49 1 FITINT ................ 0.02 7.19 0.00 0.80 0.02 2.81 1 CLSMAT ................ 0.00 0.34 0.00 0.00 0.00 0.14 1 ORTHON ................ 0.00 0.68 0.00 0.27 0.00 0.46 1 ETALOW ................ 0.00 1.03 0.00 0.00 0.00 0.31 1 GENPT ................ 0.03 8.90 0.00 0.00 0.05 6.05 1 PTBAS ................ 0.01 2.74 0.00 0.27 0.01 1.23 3 FOCKY ................ 0.03 28.42 0.00 0.53 0.03 11.09 3 FOCKTR ................ 0.00 1.71 0.00 0.00 0.00 0.52 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.37 0.00 0.00 0.00 0.49 3 EMERGE ................ 0.01 6.16 0.00 0.00 0.01 2.78 1 COREPS ................ 0.01 3.77 0.00 0.00 0.01 1.58 1 POPAN ................ 0.01 3.08 0.00 0.53 0.01 1.80 1 DEBYE ................ 0.00 0.34 0.00 0.00 0.00 0.22 1 QMPOT ................ 0.01 3.77 0.00 0.27 0.02 1.86 1 EXIT PROCEDURE ......... 0.01 2.40 0.00 0.27 0.01 1.14 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:45:34> ADF 2007.01 RunTime: Oct30-2007 10:45:34 <10:45:34> Hydrogen (SZ) <10:45:34> RunType : CREATE <10:45:34> Net Charge: 0 (Nuclei minus Electrons) <10:45:34> Symmetry : ATOM <10:45:34> >>>> CORORT <10:45:34> >>>> FITINT <10:45:34> >>>> CLSMAT <10:45:34> >>>> ORTHON <10:45:34> >>>> GENPT <10:45:34> Acc.Num.Int.= 10.000 <10:45:34> Block Length= 34 <10:45:34> >>>> PTBAS <10:45:34> >>>> CYCLE <10:45:34> 1 <10:45:34> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:34> SCF converged <10:45:34> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:34> Solutions with partially occupied orbitals may not be <10:45:34> lowest in energy. You might consider lowering the <10:45:34> symmetry in the input and explicitly specifying integer <10:45:34> occupations. In that case always check that you obtain <10:45:34> an aufbau solution. <10:45:35> >>>> COREPS <10:45:35> >>>> POPAN <10:45:35> >>>> DEBYE <10:45:35> NORMAL TERMINATION <10:45:35> END <10:45:35> ADF 2007.01 RunTime: Oct30-2007 10:45:35 <10:45:35> Carbon (SZ) <10:45:35> RunType : CREATE <10:45:35> Net Charge: 0 (Nuclei minus Electrons) <10:45:35> Symmetry : ATOM <10:45:35> >>>> CORORT <10:45:35> >>>> FITINT <10:45:35> >>>> CLSMAT <10:45:35> >>>> ORTHON <10:45:35> >>>> GENPT <10:45:35> Acc.Num.Int.= 10.000 <10:45:35> Block Length= 48 <10:45:35> >>>> PTBAS <10:45:35> >>>> CYCLE <10:45:35> 1 <10:45:35> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:35> SCF converged <10:45:36> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:36> Solutions with partially occupied orbitals may not be <10:45:36> lowest in energy. You might consider lowering the <10:45:36> symmetry in the input and explicitly specifying integer <10:45:36> occupations. In that case always check that you obtain <10:45:36> an aufbau solution. <10:45:36> >>>> COREPS <10:45:36> >>>> POPAN <10:45:36> >>>> DEBYE <10:45:36> NORMAL TERMINATION <10:45:36> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end geometry frequencies end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:45:36 1,4-divinyl-benzene, SZ, BLYP =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct30-2007 10:45:35 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct30-2007 10:45:34 title: Hydrogen (SZ) *********************************** * R U N T Y P E : FREQUENCIES * *********************************** =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Irreducible Representations, including subspecies ------------------------------------------------- A *** In a FREQUENCIES run the point group symmetry is used only in the construction of the Force Matrix. Due to possibly symmetry-breaking displacements, the SCF calculations run in 'NOSYM', with only one irrep and one subspecies: A. (The current implementation does not use C(LIN),D(LIN) symmetries efficiently in Frequencies-runs. If specified they will internally be reset to NOSYM) Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 60 Cartesian basis functions that participate in this irrep (total number = 60) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 1.00 1 S 1 ( -265.587 eV) 2 2 2.000 -0.364 au C 1.00 2 S 1 ( -9.897 eV) 3 3 0.667 -0.024 au C 1.00 1 P:x 1 ( -0.665 eV) 4 4 0.667 -0.024 au C 1.00 1 P:y 1 ( -0.665 eV) 5 5 0.667 -0.024 au C 1.00 1 P:z 1 ( -0.665 eV) 6 6 2.000 -9.760 au C 1.00 1 S 2 ( -265.587 eV) 7 7 2.000 -0.364 au C 1.00 2 S 2 ( -9.897 eV) 8 8 0.667 -0.024 au C 1.00 1 P:x 2 ( -0.665 eV) 9 9 0.667 -0.024 au C 1.00 1 P:y 2 ( -0.665 eV) 10 10 0.667 -0.024 au C 1.00 1 P:z 2 ( -0.665 eV) 11 11 2.000 -9.760 au C 1.00 1 S 3 ( -265.587 eV) 12 12 2.000 -0.364 au C 1.00 2 S 3 ( -9.897 eV) 13 13 0.667 -0.024 au C 1.00 1 P:x 3 ( -0.665 eV) 14 14 0.667 -0.024 au C 1.00 1 P:y 3 ( -0.665 eV) 15 15 0.667 -0.024 au C 1.00 1 P:z 3 ( -0.665 eV) 16 16 2.000 -9.760 au C 1.00 1 S 4 ( -265.587 eV) 17 17 2.000 -0.364 au C 1.00 2 S 4 ( -9.897 eV) 18 18 0.667 -0.024 au C 1.00 1 P:x 4 ( -0.665 eV) 19 19 0.667 -0.024 au C 1.00 1 P:y 4 ( -0.665 eV) 20 20 0.667 -0.024 au C 1.00 1 P:z 4 ( -0.665 eV) 21 21 2.000 -9.760 au C 1.00 1 S 5 ( -265.587 eV) 22 22 2.000 -0.364 au C 1.00 2 S 5 ( -9.897 eV) 23 23 0.667 -0.024 au C 1.00 1 P:x 5 ( -0.665 eV) 24 24 0.667 -0.024 au C 1.00 1 P:y 5 ( -0.665 eV) 25 25 0.667 -0.024 au C 1.00 1 P:z 5 ( -0.665 eV) 26 26 2.000 -9.760 au C 1.00 1 S 6 ( -265.587 eV) 27 27 2.000 -0.364 au C 1.00 2 S 6 ( -9.897 eV) 28 28 0.667 -0.024 au C 1.00 1 P:x 6 ( -0.665 eV) 29 29 0.667 -0.024 au C 1.00 1 P:y 6 ( -0.665 eV) 30 30 0.667 -0.024 au C 1.00 1 P:z 6 ( -0.665 eV) 31 31 2.000 -9.760 au C 1.00 1 S 7 ( -265.587 eV) 32 32 2.000 -0.364 au C 1.00 2 S 7 ( -9.897 eV) 33 33 0.667 -0.024 au C 1.00 1 P:x 7 ( -0.665 eV) 34 34 0.667 -0.024 au C 1.00 1 P:y 7 ( -0.665 eV) 35 35 0.667 -0.024 au C 1.00 1 P:z 7 ( -0.665 eV) 36 36 2.000 -9.760 au C 1.00 1 S 8 ( -265.587 eV) 37 37 2.000 -0.364 au C 1.00 2 S 8 ( -9.897 eV) 38 38 0.667 -0.024 au C 1.00 1 P:x 8 ( -0.665 eV) 39 39 0.667 -0.024 au C 1.00 1 P:y 8 ( -0.665 eV) 40 40 0.667 -0.024 au C 1.00 1 P:z 8 ( -0.665 eV) 41 41 2.000 -9.760 au C 1.00 1 S 9 ( -265.587 eV) 42 42 2.000 -0.364 au C 1.00 2 S 9 ( -9.897 eV) 43 43 0.667 -0.024 au C 1.00 1 P:x 9 ( -0.665 eV) 44 44 0.667 -0.024 au C 1.00 1 P:y 9 ( -0.665 eV) 45 45 0.667 -0.024 au C 1.00 1 P:z 9 ( -0.665 eV) 46 46 2.000 -9.760 au C 1.00 1 S 10 ( -265.587 eV) 47 47 2.000 -0.364 au C 1.00 2 S 10 ( -9.897 eV) 48 48 0.667 -0.024 au C 1.00 1 P:x 10 ( -0.665 eV) 49 49 0.667 -0.024 au C 1.00 1 P:y 10 ( -0.665 eV) 50 50 0.667 -0.024 au C 1.00 1 P:z 10 ( -0.665 eV) 51 51 1.000 -0.122 au H 1.00 1 S 11 ( -3.310 eV) 52 52 1.000 -0.122 au H 1.00 1 S 12 ( -3.310 eV) 53 53 1.000 -0.122 au H 1.00 1 S 13 ( -3.310 eV) 54 54 1.000 -0.122 au H 1.00 1 S 14 ( -3.310 eV) 55 55 1.000 -0.122 au H 1.00 1 S 15 ( -3.310 eV) 56 56 1.000 -0.122 au H 1.00 1 S 16 ( -3.310 eV) 57 57 1.000 -0.122 au H 1.00 1 S 17 ( -3.310 eV) 58 58 1.000 -0.122 au H 1.00 1 S 18 ( -3.310 eV) 59 59 1.000 -0.122 au H 1.00 1 S 19 ( -3.310 eV) 60 60 1.000 -0.122 au H 1.00 1 S 20 ( -3.310 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 =============================== G E O M E T R Y U P D A T E S =============================== Optimization coordinates: Cartesian Optimization code branch: OLD (Max.) nr. of geometries to compute Freq.s: 121 Second derivatives are computed by 2-point num. differentiation of gradients. Fewer displacements may be used due to symmetry. ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 6.0000000000 ------- Initial precision: 6.0000000000 Min. precision (optimization): 6.0000000000 Neglect Functions: Basis functions: 0.1000000000E-07 ------------------ Fit functions: 0.1000000000E-07 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-09 Overlap cut-off criterion AO matrix elements: 0.1000000000E-07 Cut-offs for Coulomb potential and fitted density:0.1000000000E-09 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-09 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 3910 Points in the Atomic Polyhedra 31753 Points in the Outer Region 8144 ---------------------------------------------------- Total 43807 Sum of Weights 98920.256011 Total nr. of points: 175228 Nr. of blocks: 1372 Block length: 128 Nr. of dummy points: 388 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2985) ( 2.00 -0.2976) ( 2.00 -0.2710) ( 2.00 -0.2624) ( 2.00 -0.2423) ( 2.00 -0.2369) ( 2.00 -0.2201) ( 2.00 -0.1780) ( 2.00 -0.1605) ( 2.00 -0.1246) ( 0.00 0.0051) ( 0.00 0.0537) ( 0.00 0.0637) ( 0.00 0.1340) ( 0.00 0.2143) ( 0.00 0.2790) ( 0.00 0.2868) ( 0.00 0.3223) ( 0.00 0.3228) ( 0.00 0.3459) CYCLE 2 d-Pmat mean: 0.55E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2987) ( 2.00 -0.2978) ( 2.00 -0.2733) ( 2.00 -0.2637) ( 2.00 -0.2450) ( 2.00 -0.2398) ( 2.00 -0.2213) ( 2.00 -0.1761) ( 2.00 -0.1616) ( 2.00 -0.1248) ( 0.00 0.0046) CYCLE 3 d-Pmat mean: 0.54E-02 imax= 40: -0.25E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2974) ( 2.00 -0.2974) ( 2.00 -0.2702) ( 2.00 -0.2642) ( 2.00 -0.2461) ( 2.00 -0.2414) ( 2.00 -0.2170) ( 2.00 -0.1705) ( 2.00 -0.1588) ( 2.00 -0.1228) ( 0.00 0.0048) CYCLE 4 d-Pmat mean: 0.69E-02 imax= 45: -0.39E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2699) ( 2.00 -0.2643) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 2.00 -0.2174) ( 2.00 -0.1715) ( 2.00 -0.1598) ( 2.00 -0.1212) ( 0.00 0.0064) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 5: 0.11E-01 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2648) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2182) ( 2.00 -0.1713) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.38E-03 imax= 50: 0.10E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.34E-04 imax= 45: 0.16E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.10E-04 imax= 25: -0.55E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.36E-05 imax= 25: 0.12E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.43E-06 imax= 57: -0.13E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491431081 Orthogonalized Fragments: 0.00058768030673 SCF: 0.00019258573598 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0055 -0.0775 0.0794 0.0785 0.0794 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027929 -0.185657 0.028267 2 C 0.525266 0.101484 -0.025489 3 C 0.525248 0.106738 -0.045869 4 C -0.027929 -0.185657 0.028267 5 C 0.525266 0.101484 -0.025489 6 H -0.516893 -0.053625 0.025317 7 H -0.517458 -0.040252 0.041948 8 H -0.516893 -0.053625 0.025317 9 C 0.522301 0.034413 -0.028651 10 C 1.065975 0.348142 -0.156033 11 H -0.529405 -0.136572 0.062600 12 H -0.520656 -0.052474 0.035918 13 H -0.526449 -0.122197 0.061993 14 C 0.522301 0.034413 -0.028651 15 H -0.520656 -0.052474 0.035918 16 C 1.065975 0.348142 -0.156033 17 H -0.529405 -0.136572 0.062600 18 H -0.526449 -0.122197 0.061993 19 C 0.525248 0.106738 -0.045869 20 H -0.517458 -0.040252 0.041948 Dipole Moment: ============== Vector : 0.00000005 0.00000002 0.00000000 Magnitude: 0.00000005 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21454658 0.00041393 0.00000000 3.36434119 0.00000000 -6.57888778 This molecular quadrupole moment is calculated with analytic integration 1 ============================= F O R C E C O N S T A N T S *** nr. of geometries to evaluate: 121 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000347 0.000240 0.000000 2 C -0.000121 -0.000201 0.000000 3 C -0.000211 -0.000379 0.000000 4 C 0.000345 -0.000239 0.000000 5 C 0.000121 0.000201 0.000000 6 H -0.000066 0.000090 0.000000 7 H -0.000070 -0.000019 0.000000 8 H 0.000066 -0.000090 0.000000 9 C -0.000416 -0.000449 0.000000 10 C 0.000294 0.000168 0.000000 11 H -0.000163 0.000214 0.000000 12 H 0.000026 -0.000039 0.000000 13 H 0.000142 0.000012 0.000000 14 C 0.000416 0.000449 0.000000 15 H -0.000026 0.000039 0.000000 16 C -0.000294 -0.000168 0.000000 17 H 0.000163 -0.000214 0.000000 18 H -0.000142 -0.000012 0.000000 19 C 0.000212 0.000378 0.000000 20 H 0.000070 0.000019 0.000000 ---------------------------------------- Energy: -5.16291414 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.429371 1.309484 0.000000 -1.285568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63492 Points in the Outer Region 13026 ---------------------------------------------------- Total 84338 Sum of Weights 98920.256009 Total nr. of points: 168676 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 28 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2651) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 2.00 -0.2184) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1217) ( 0.00 0.0048) ( 0.00 0.0523) ( 0.00 0.0666) ( 0.00 0.1316) ( 0.00 0.2081) ( 0.00 0.2780) ( 0.00 0.2870) ( 0.00 0.3181) ( 0.00 0.3230) ( 0.00 0.3429) CYCLE 2 d-Pmat mean: 0.62E-04 imax= 45: 0.50E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 2.00 -0.2184) ( 2.00 -0.1711) ( 2.00 -0.1592) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 3 d-Pmat mean: 0.71E-04 imax= 10: -0.30E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2974) ( 2.00 -0.2704) ( 2.00 -0.2652) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 4 d-Pmat mean: 0.52E-04 imax= 40: -0.35E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 5 d-Pmat mean: 0.21E-04 imax= 45: -0.13E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 6 d-Pmat mean: 0.70E-05 imax= 50: -0.31E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 7 d-Pmat mean: 0.19E-05 imax= 20: -0.11E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 8 d-Pmat mean: 0.48E-06 imax= 20: 0.29E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) CYCLE 9 d-Pmat mean: 0.21E-06 imax= 35: 0.13E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2975) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2651) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 2.00 -0.2185) ( 2.00 -0.1712) ( 2.00 -0.1591) ( 2.00 -0.1217) ( 0.00 0.0048) ( 0.00 0.0524) ( 0.00 0.0665) ( 0.00 0.1315) ( 0.00 0.2082) ( 0.00 0.2780) ( 0.00 0.2869) ( 0.00 0.3181) ( 0.00 0.3229) ( 0.00 0.3429) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491434610 Orthogonalized Fragments: 0.00058730009050 SCF: 0.00019234459759 Gross Charges per Atom (Z minus electrons) ========================================== -0.0056 -0.0775 -0.0778 -0.0053 -0.0782 0.0788 0.0786 0.0794 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0782 0.0780 -0.1530 0.0767 0.0800 -0.0767 0.0779 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028243 -0.185553 0.027984 2 C 0.525566 0.101280 -0.025014 3 C 0.525389 0.106799 -0.046225 4 C -0.027801 -0.185536 0.028508 5 C 0.524637 0.100813 -0.026178 6 H -0.517860 -0.054588 0.024445 7 H -0.517233 -0.039996 0.042120 8 H -0.516725 -0.053227 0.025614 9 C 0.522290 0.034417 -0.028673 10 C 1.065964 0.348186 -0.155993 11 H -0.529405 -0.136546 0.062676 12 H -0.520662 -0.052464 0.035908 13 H -0.526446 -0.122189 0.061993 14 C 0.522048 0.035717 -0.028282 15 H -0.519848 -0.052169 0.036111 16 C 1.066864 0.349245 -0.154287 17 H -0.529299 -0.136445 0.062453 18 H -0.526652 -0.122747 0.061136 19 C 0.525720 0.105547 -0.046075 20 H -0.518305 -0.040542 0.041780 Dipole Moment: ============== Vector : -0.00724890 0.00476214 0.00000000 Magnitude: 0.00867321 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.24109262 -0.02904288 0.00000000 3.34971744 0.00000000 -6.59081006 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 2 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.023262 0.000350 0.000000 2 C 0.004286 -0.001155 0.000000 3 C -0.001037 -0.001435 0.000000 4 C 0.000517 0.000954 0.000000 5 C 0.002312 -0.000777 0.000000 6 H -0.000313 0.001095 0.000000 7 H 0.000104 -0.000086 0.000000 8 H 0.000125 -0.000179 0.000000 9 C -0.000169 -0.000465 0.000000 10 C 0.000198 0.000121 0.000000 11 H -0.000164 0.000212 0.000000 12 H 0.000019 -0.000037 0.000000 13 H 0.000139 0.000008 0.000000 14 C 0.006985 -0.002361 0.000000 15 H -0.000095 0.000219 0.000000 16 C 0.001555 -0.000518 0.000000 17 H 0.000083 -0.000242 0.000000 18 H -0.000088 0.000055 0.000000 19 C 0.008872 0.004461 0.000000 20 H -0.000067 -0.000221 0.000000 ---------------------------------------- Energy: -5.16279362 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.391577 1.309484 0.000000 -1.265568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63492 Points in the Outer Region 13026 ---------------------------------------------------- Total 84338 Sum of Weights 98920.256009 Total nr. of points: 168676 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 28 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0061) ( 0.00 0.0519) ( 0.00 0.0669) ( 0.00 0.1308) ( 0.00 0.2086) ( 0.00 0.2751) ( 0.00 0.2868) ( 0.00 0.3156) ( 0.00 0.3240) ( 0.00 0.3437) CYCLE 2 d-Pmat mean: 0.91E-05 imax= 5: -0.67E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0061) CYCLE 3 d-Pmat mean: 0.16E-04 imax= 15: -0.58E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0062) CYCLE 4 d-Pmat mean: 0.12E-04 imax= 45: 0.97E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0061) CYCLE 5 d-Pmat mean: 0.68E-05 imax= 45: -0.55E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0062) CYCLE 6 d-Pmat mean: 0.14E-05 imax= 45: 0.94E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0062) CYCLE 7 d-Pmat mean: 0.42E-06 imax= 50: -0.20E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0062) CYCLE 8 d-Pmat mean: 0.17E-06 imax= 35: -0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0062) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2177) ( 2.00 -0.1709) ( 2.00 -0.1597) ( 2.00 -0.1227) ( 0.00 0.0062) ( 0.00 0.0519) ( 0.00 0.0669) ( 0.00 0.1308) ( 0.00 0.2086) ( 0.00 0.2751) ( 0.00 0.2868) ( 0.00 0.3156) ( 0.00 0.3240) ( 0.00 0.3437) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491427017 Orthogonalized Fragments: 0.00058814820092 SCF: 0.00019287433875 Gross Charges per Atom (Z minus electrons) ========================================== -0.0053 -0.0776 -0.0774 -0.0057 -0.0769 0.0799 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0768 0.0768 -0.1544 0.0765 0.0800 -0.0786 0.0791 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027651 -0.185883 0.028741 2 C 0.524971 0.101703 -0.026086 3 C 0.525145 0.106717 -0.045450 4 C -0.028081 -0.185792 0.027993 5 C 0.525875 0.102157 -0.024826 6 H -0.515912 -0.052656 0.026205 7 H -0.517673 -0.040501 0.041790 8 H -0.517059 -0.054024 0.025039 9 C 0.522313 0.034408 -0.028627 10 C 1.065990 0.348102 -0.156066 11 H -0.529405 -0.136599 0.062523 12 H -0.520652 -0.052485 0.035930 13 H -0.526451 -0.122205 0.061992 14 C 0.522520 0.033109 -0.029153 15 H -0.521446 -0.052758 0.035749 16 C 1.065085 0.347057 -0.157764 17 H -0.529511 -0.136701 0.062752 18 H -0.526250 -0.121657 0.062857 19 C 0.524767 0.107932 -0.045772 20 H -0.516573 -0.039925 0.042176 Dipole Moment: ============== Vector : 0.00746945 -0.00484841 0.00000000 Magnitude: 0.00890504 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.18682741 0.03019342 0.00000000 3.38017569 0.00000000 -6.56700311 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 3 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.022693 0.000688 0.000000 2 C -0.004481 0.000671 0.000000 3 C 0.000620 0.000723 0.000000 4 C 0.000154 -0.001442 0.000000 5 C -0.002159 0.001240 0.000000 6 H 0.000177 -0.000908 0.000000 7 H -0.000241 0.000052 0.000000 8 H 0.000008 0.000000 0.000000 9 C -0.000634 -0.000425 0.000000 10 C 0.000373 0.000222 0.000000 11 H -0.000165 0.000210 0.000000 12 H 0.000031 -0.000041 0.000000 13 H 0.000145 0.000016 0.000000 14 C -0.005886 0.003036 0.000000 15 H 0.000042 -0.000144 0.000000 16 C -0.002075 0.000171 0.000000 17 H 0.000243 -0.000185 0.000000 18 H -0.000192 -0.000079 0.000000 19 C -0.008859 -0.004061 0.000000 20 H 0.000206 0.000254 0.000000 ---------------------------------------- Energy: -5.16280442 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.290587 0.000000 -1.275568 0.682949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63492 Points in the Outer Region 13026 ---------------------------------------------------- Total 84338 Sum of Weights 98920.256008 Total nr. of points: 168676 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 28 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1225) ( 0.00 0.0060) ( 0.00 0.0519) ( 0.00 0.0668) ( 0.00 0.1310) ( 0.00 0.2085) ( 0.00 0.2763) ( 0.00 0.2876) ( 0.00 0.3147) ( 0.00 0.3232) ( 0.00 0.3437) CYCLE 2 d-Pmat mean: 0.66E-04 imax= 45: -0.45E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 3 d-Pmat mean: 0.70E-04 imax= 15: 0.36E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2428) ( 2.00 -0.2178) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 4 d-Pmat mean: 0.54E-04 imax= 45: -0.45E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 5 d-Pmat mean: 0.21E-04 imax= 45: 0.17E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 6 d-Pmat mean: 0.51E-05 imax= 10: 0.32E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 7 d-Pmat mean: 0.20E-05 imax= 25: 0.13E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 8 d-Pmat mean: 0.57E-06 imax= 35: 0.30E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 9 d-Pmat mean: 0.23E-06 imax= 35: -0.17E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) CYCLE 10 d-Pmat mean: 0.74E-07 imax= 35: 0.53E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2460) ( 2.00 -0.2429) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0060) ( 0.00 0.0519) ( 0.00 0.0669) ( 0.00 0.1310) ( 0.00 0.2085) ( 0.00 0.2763) ( 0.00 0.2876) ( 0.00 0.3148) ( 0.00 0.3232) ( 0.00 0.3437) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491420966 Orthogonalized Fragments: 0.00058797172524 SCF: 0.00019292936644 Gross Charges per Atom (Z minus electrons) ========================================== -0.0053 -0.0787 -0.0770 -0.0056 -0.0777 0.0797 0.0785 0.0792 -0.0775 -0.1538 0.0766 0.0774 0.0800 -0.0771 0.0775 -0.1540 0.0765 0.0798 -0.0771 0.0786 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027581 -0.186062 0.028985 2 C 0.524731 0.102631 -0.025324 3 C 0.526082 0.107617 -0.045190 4 C -0.028037 -0.185752 0.028117 5 C 0.524730 0.101013 -0.025546 6 H -0.516446 -0.053895 0.025012 7 H -0.517520 -0.040604 0.041642 8 H -0.517052 -0.053632 0.025387 9 C 0.522313 0.034391 -0.028650 10 C 1.065912 0.348085 -0.156111 11 H -0.529439 -0.136595 0.062626 12 H -0.520650 -0.052533 0.035779 13 H -0.526470 -0.122215 0.061996 14 C 0.522210 0.034072 -0.029538 15 H -0.520228 -0.052019 0.036582 16 C 1.065327 0.347404 -0.156666 17 H -0.529461 -0.136340 0.062812 18 H -0.526665 -0.122250 0.062170 19 C 0.525189 0.106332 -0.046751 20 H -0.516945 -0.039647 0.042667 Dipole Moment: ============== Vector : 0.00118541 0.00601282 0.00000000 Magnitude: 0.00612855 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.18177726 0.00208953 0.00000000 3.39243699 0.00000000 -6.57421426 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 4 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000467 -0.023809 0.000000 2 C 0.001266 0.011115 0.000000 3 C -0.003346 0.000580 0.000000 4 C 0.001551 0.001560 0.000000 5 C 0.001052 -0.001993 0.000000 6 H -0.000291 0.000413 0.000000 7 H -0.000089 -0.000059 0.000000 8 H -0.000072 -0.000025 0.000000 9 C -0.000489 -0.000423 0.000000 10 C 0.000345 0.000174 0.000000 11 H -0.000162 0.000218 0.000000 12 H 0.000029 -0.000046 0.000000 13 H 0.000148 0.000011 0.000000 14 C -0.001187 0.005775 0.000000 15 H -0.001039 0.000425 0.000000 16 C -0.000422 -0.000875 0.000000 17 H 0.000143 -0.000205 0.000000 18 H -0.000023 0.000046 0.000000 19 C 0.001990 0.006809 0.000000 20 H 0.001063 0.000306 0.000000 ---------------------------------------- Energy: -5.16279876 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.328381 0.000000 -1.275568 0.702949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63492 Points in the Outer Region 13026 ---------------------------------------------------- Total 84338 Sum of Weights 98920.256009 Total nr. of points: 168676 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 28 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2411) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0049) ( 0.00 0.0524) ( 0.00 0.0666) ( 0.00 0.1314) ( 0.00 0.2083) ( 0.00 0.2771) ( 0.00 0.2862) ( 0.00 0.3185) ( 0.00 0.3240) ( 0.00 0.3422) CYCLE 2 d-Pmat mean: 0.71E-05 imax= 45: 0.64E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2411) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0049) CYCLE 3 d-Pmat mean: 0.17E-04 imax= 4: -0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2411) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) CYCLE 4 d-Pmat mean: 0.92E-05 imax= 45: 0.10E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2410) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) CYCLE 5 d-Pmat mean: 0.34E-05 imax= 25: 0.19E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2410) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) CYCLE 6 d-Pmat mean: 0.96E-06 imax= 25: -0.50E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2410) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) CYCLE 7 d-Pmat mean: 0.40E-06 imax= 35: 0.22E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2410) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) CYCLE 8 d-Pmat mean: 0.11E-06 imax= 35: -0.11E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2410) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2410) ( 2.00 -0.2183) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0049) ( 0.00 0.0524) ( 0.00 0.0666) ( 0.00 0.1314) ( 0.00 0.2083) ( 0.00 0.2771) ( 0.00 0.2862) ( 0.00 0.3185) ( 0.00 0.3240) ( 0.00 0.3422) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491441693 Orthogonalized Fragments: 0.00058747760914 SCF: 0.00019227571938 Gross Charges per Atom (Z minus electrons) ========================================== -0.0056 -0.0764 -0.0782 -0.0053 -0.0774 0.0790 0.0784 0.0795 -0.0775 -0.1536 0.0766 0.0774 0.0800 -0.0778 0.0773 -0.1534 0.0767 0.0802 -0.0781 0.0783 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028331 -0.185418 0.027982 2 C 0.525715 0.100278 -0.026007 3 C 0.524458 0.105925 -0.046471 4 C -0.027837 -0.185568 0.028391 5 C 0.525790 0.101954 -0.025477 6 H -0.517309 -0.053321 0.025697 7 H -0.517385 -0.039892 0.042291 8 H -0.516735 -0.053618 0.025264 9 C 0.522291 0.034436 -0.028646 10 C 1.066041 0.348204 -0.155945 11 H -0.529367 -0.136545 0.062577 12 H -0.520664 -0.052416 0.036058 13 H -0.526427 -0.122178 0.061990 14 C 0.522399 0.034814 -0.027938 15 H -0.521071 -0.052912 0.035279 16 C 1.066640 0.348897 -0.155397 17 H -0.529361 -0.136814 0.062396 18 H -0.526228 -0.122144 0.061828 19 C 0.525343 0.107164 -0.045166 20 H -0.517961 -0.040845 0.041294 Dipole Moment: ============== Vector : -0.00106301 -0.00613134 0.00000000 Magnitude: 0.00622281 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.24720084 -0.00175886 0.00000000 3.33685156 0.00000000 -6.58405240 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 5 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000136 0.023608 0.000000 2 C -0.001471 -0.010827 0.000000 3 C 0.002858 -0.001266 0.000000 4 C -0.000847 -0.002010 0.000000 5 C -0.000826 0.002389 0.000000 6 H 0.000161 -0.000214 0.000000 7 H -0.000047 0.000028 0.000000 8 H 0.000213 -0.000153 0.000000 9 C -0.000313 -0.000461 0.000000 10 C 0.000230 0.000172 0.000000 11 H -0.000162 0.000212 0.000000 12 H 0.000025 -0.000028 0.000000 13 H 0.000138 0.000018 0.000000 14 C 0.002099 -0.004915 0.000000 15 H 0.001007 -0.000360 0.000000 16 C -0.000153 0.000533 0.000000 17 H 0.000199 -0.000189 0.000000 18 H -0.000256 -0.000068 0.000000 19 C -0.001761 -0.006188 0.000000 20 H -0.000958 -0.000281 0.000000 ---------------------------------------- Energy: -5.16279174 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 -0.018897 -1.275568 0.692949 -0.010000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 136645 Points in the Outer Region 27264 ---------------------------------------------------- Total 179049 Sum of Weights 102784.069762 Total nr. of points: 179049 Nr. of blocks: 1399 Block length: 128 Nr. of dummy points: 23 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.89E-05 imax= 45: -0.61E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.37E-04 imax= 45: 0.29E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.41E-04 imax= 45: -0.39E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.10E-04 imax= 45: 0.89E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.28E-05 imax= 45: -0.12E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.10E-05 imax= 5: -0.47E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.64E-06 imax= 52: 0.38E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.41E-06 imax= 52: -0.53E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.30E-06 imax= 52: -0.23E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 11 d-Pmat mean: 0.10E-06 imax= 35: 0.73E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 12 d-Pmat mean: 0.78E-07 imax= 52: -0.54E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 13 d-Pmat mean: 0.21E-05 imax= 52: 0.18E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 14 d-Pmat mean: 0.15E-05 imax= 52: -0.21E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 15 d-Pmat mean: 0.15E-05 imax= 52: -0.85E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 16 d-Pmat mean: 0.13E-05 imax= 52: -0.16E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 17 d-Pmat mean: 0.25E-05 imax= 52: 0.34E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 18 d-Pmat mean: 0.29E-05 imax= 52: -0.39E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 19 d-Pmat mean: 0.21E-06 imax= 35: 0.14E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 20 d-Pmat mean: 0.42E-06 imax= 52: -0.40E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 21 d-Pmat mean: 0.78E-05 imax= 52: 0.56E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 22 d-Pmat mean: 0.57E-05 imax= 45: -0.43E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 23 d-Pmat mean: 0.36E-05 imax= 45: 0.20E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 24 d-Pmat mean: 0.25E-05 imax= 45: -0.14E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 25 d-Pmat mean: 0.32E-06 imax= 35: 0.18E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 26 *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000006246 Max.El.= -0.0000002138 (ij= 30, 36, Symm. 1, Spin 1) orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491449033 Orthogonalized Fragments: 0.00058774230720 SCF: 0.00019259896695 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0784 0.0793 -0.0774 -0.1537 0.0766 0.0774 0.0800 -0.0774 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027905 0.029702 -0.134856 2 C 0.525274 -0.079275 0.041189 3 C 0.525272 0.116562 -0.057249 4 C -0.027913 -0.190047 0.036347 5 C 0.525267 0.116248 -0.022579 6 H -0.516908 0.034170 0.026675 7 H -0.517492 -0.020294 0.034843 8 H -0.516908 -0.039297 0.015718 9 C 0.522321 0.039377 -0.036105 10 C 1.065973 0.348573 -0.158620 11 H -0.529407 -0.132603 0.067073 12 H -0.520669 -0.050248 0.039954 13 H -0.526453 -0.122262 0.061944 14 C 0.522318 -0.103760 0.114366 15 H -0.520670 -0.006073 -0.000689 16 C 1.065966 0.361349 -0.226602 17 H -0.529408 -0.153486 0.067080 18 H -0.526454 -0.101658 0.080654 19 C 0.525267 -0.073035 0.020294 20 H -0.517471 0.026057 0.030563 Dipole Moment: ============== Vector : 0.00018992 0.00006911 -0.00119761 Magnitude: 0.00121454 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21371909 0.00040462 0.00092473 3.36412586 -0.00113326 -6.57784495 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 6 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000382 0.000240 -0.005059 2 C -0.000121 -0.000238 0.002119 3 C -0.000238 -0.000359 -0.000305 4 C 0.000363 -0.000254 0.000164 5 C 0.000117 0.000218 -0.000259 6 H -0.000059 0.000090 -0.000058 7 H -0.000090 -0.000004 -0.000328 8 H 0.000064 -0.000092 -0.000265 9 C -0.000430 -0.000436 0.000053 10 C 0.000312 0.000177 0.000031 11 H -0.000159 0.000213 0.000029 12 H 0.000033 -0.000038 0.000017 13 H 0.000142 0.000011 0.000021 14 C 0.000425 0.000438 0.002070 15 H -0.000022 0.000035 -0.000041 16 C -0.000306 -0.000182 -0.000130 17 H 0.000164 -0.000217 0.000289 18 H -0.000137 -0.000014 -0.000394 19 C 0.000255 0.000400 0.002090 20 H 0.000070 0.000011 -0.000045 ---------------------------------------- Energy: -5.16287911 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.018897 -1.275568 0.692949 0.010000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 136645 Points in the Outer Region 27264 ---------------------------------------------------- Total 179049 Sum of Weights 102784.069762 Total nr. of points: 179049 Nr. of blocks: 1399 Block length: 128 Nr. of dummy points: 23 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.84E-05 imax= 35: -0.46E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.16E-04 imax= 35: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.17E-04 imax= 35: -0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.55E-05 imax= 25: -0.32E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.15E-05 imax= 35: -0.77E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.53E-06 imax= 5: -0.40E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.21E-06 imax= 45: 0.11E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491449001 Orthogonalized Fragments: 0.00058774220072 SCF: 0.00019259854641 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027903 0.027233 -0.136042 2 C 0.525271 -0.078192 0.042009 3 C 0.525258 0.117682 -0.057436 4 C -0.027907 -0.189600 0.036227 5 C 0.525263 0.116777 -0.022587 6 H -0.516909 0.034033 0.026519 7 H -0.517470 -0.020710 0.034823 8 H -0.516909 -0.039233 0.015687 9 C 0.522318 0.037590 -0.035998 10 C 1.065972 0.348903 -0.158600 11 H -0.529407 -0.132665 0.067107 12 H -0.520666 -0.049918 0.039982 13 H -0.526453 -0.122146 0.061872 14 C 0.522313 -0.103712 0.114840 15 H -0.520671 -0.005940 -0.000755 16 C 1.065968 0.361359 -0.226573 17 H -0.529409 -0.153439 0.067029 18 H -0.526454 -0.101538 0.080624 19 C 0.525266 -0.072632 0.020830 20 H -0.517471 0.026148 0.030443 Dipole Moment: ============== Vector : 0.00023234 -0.00012316 0.00106284 Magnitude: 0.00109489 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21354068 0.00038587 -0.00087216 3.36438685 0.00113928 -6.57792753 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 7 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000359 0.000237 0.004898 2 C -0.000125 -0.000234 -0.002223 3 C -0.000218 -0.000380 0.000160 4 C 0.000372 -0.000246 -0.000320 5 C 0.000121 0.000210 0.000150 6 H -0.000061 0.000092 0.000117 7 H -0.000069 -0.000014 0.000326 8 H 0.000062 -0.000089 0.000325 9 C -0.000438 -0.000432 0.000006 10 C 0.000310 0.000179 0.000037 11 H -0.000161 0.000215 0.000034 12 H 0.000025 -0.000038 0.000041 13 H 0.000140 0.000013 0.000042 14 C 0.000402 0.000443 -0.002051 15 H -0.000024 0.000038 0.000103 16 C -0.000306 -0.000179 0.000194 17 H 0.000162 -0.000215 -0.000226 18 H -0.000139 -0.000012 0.000457 19 C 0.000239 0.000400 -0.002179 20 H 0.000068 0.000013 0.000108 ---------------------------------------- Energy: -5.16287910 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.307376 -1.402245 0.000000 -1.221011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63326 Points in the Outer Region 13012 ---------------------------------------------------- Total 84158 Sum of Weights 98920.088508 Total nr. of points: 168316 Nr. of blocks: 1316 Block length: 128 Nr. of dummy points: 132 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2977) ( 2.00 -0.2969) ( 2.00 -0.2701) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1582) ( 2.00 -0.1222) ( 0.00 0.0059) ( 0.00 0.0515) ( 0.00 0.0666) ( 0.00 0.1314) ( 0.00 0.2081) ( 0.00 0.2777) ( 0.00 0.2876) ( 0.00 0.3176) ( 0.00 0.3237) ( 0.00 0.3436) CYCLE 2 d-Pmat mean: 0.19E-03 imax= 15: 0.10E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2977) ( 2.00 -0.2970) ( 2.00 -0.2702) ( 2.00 -0.2645) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1584) ( 2.00 -0.1222) ( 0.00 0.0058) CYCLE 3 d-Pmat mean: 0.24E-03 imax= 51: -0.14E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2705) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2424) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1588) ( 2.00 -0.1224) ( 0.00 0.0057) CYCLE 4 d-Pmat mean: 0.16E-03 imax= 35: -0.97E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2182) ( 2.00 -0.1709) ( 2.00 -0.1587) ( 2.00 -0.1224) ( 0.00 0.0057) CYCLE 5 d-Pmat mean: 0.46E-04 imax= 35: 0.42E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) CYCLE 6 d-Pmat mean: 0.18E-04 imax= 35: -0.15E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) CYCLE 7 d-Pmat mean: 0.51E-05 imax= 25: -0.26E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) CYCLE 8 d-Pmat mean: 0.14E-05 imax= 25: 0.61E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) CYCLE 9 d-Pmat mean: 0.47E-06 imax= 45: -0.28E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) CYCLE 10 d-Pmat mean: 0.17E-06 imax= 45: 0.12E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2181) ( 2.00 -0.1708) ( 2.00 -0.1587) ( 2.00 -0.1223) ( 0.00 0.0057) ( 0.00 0.0510) ( 0.00 0.0666) ( 0.00 0.1313) ( 0.00 0.2077) ( 0.00 0.2776) ( 0.00 0.2875) ( 0.00 0.3174) ( 0.00 0.3237) ( 0.00 0.3434) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491428626 Orthogonalized Fragments: 0.00058713844647 SCF: 0.00019298866451 Gross Charges per Atom (Z minus electrons) ========================================== -0.0053 -0.0791 -0.0765 -0.0060 -0.0773 0.0810 0.0780 0.0794 -0.0775 -0.1538 0.0766 0.0774 0.0800 -0.0775 0.0772 -0.1538 0.0765 0.0799 -0.0777 0.0787 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027801 -0.185408 0.028787 2 C 0.527027 0.097564 -0.027431 3 C 0.525767 0.106513 -0.044665 4 C -0.028353 -0.185465 0.027907 5 C 0.525480 0.101722 -0.025264 6 H -0.517965 -0.050044 0.027486 7 H -0.518232 -0.040405 0.040972 8 H -0.516871 -0.053419 0.025329 9 C 0.522340 0.034560 -0.028536 10 C 1.065925 0.348093 -0.156164 11 H -0.529428 -0.136571 0.062695 12 H -0.520637 -0.052440 0.036016 13 H -0.526441 -0.122191 0.062031 14 C 0.522023 0.034312 -0.028317 15 H -0.520987 -0.052897 0.035476 16 C 1.065939 0.348080 -0.155664 17 H -0.529551 -0.137004 0.061685 18 H -0.526511 -0.122346 0.061833 19 C 0.525441 0.107154 -0.046429 20 H -0.517165 -0.039808 0.042253 Dipole Moment: ============== Vector : 0.00230946 -0.00400922 0.00000000 Magnitude: 0.00462682 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20067947 0.02927490 -0.00000001 3.37099225 0.00000000 -6.57167172 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 8 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.004050 0.001653 0.000000 2 C -0.027712 -0.002199 0.000000 3 C 0.010504 -0.005068 0.000000 4 C 0.002557 0.000705 0.000000 5 C 0.000726 -0.000854 0.000000 6 H 0.010452 0.005457 0.000000 7 H -0.000165 0.000218 0.000000 8 H 0.000047 -0.000120 0.000000 9 C -0.000535 -0.000318 0.000000 10 C 0.000391 0.000171 0.000000 11 H -0.000165 0.000218 0.000000 12 H 0.000022 -0.000040 0.000000 13 H 0.000155 0.000013 0.000000 14 C 0.000627 -0.000755 0.000000 15 H 0.000154 -0.000026 0.000000 16 C -0.000385 -0.000273 0.000000 17 H 0.000209 -0.000268 0.000000 18 H -0.000154 -0.000008 0.000000 19 C -0.001034 0.001388 0.000000 20 H 0.000256 0.000106 0.000000 ---------------------------------------- Energy: -5.16276985 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.269582 -1.402245 0.000000 -1.201011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63326 Points in the Outer Region 13026 ---------------------------------------------------- Total 84172 Sum of Weights 98876.091319 Total nr. of points: 168344 Nr. of blocks: 1316 Block length: 128 Nr. of dummy points: 104 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) ( 0.00 0.0532) ( 0.00 0.0669) ( 0.00 0.1310) ( 0.00 0.2090) ( 0.00 0.2756) ( 0.00 0.2864) ( 0.00 0.3161) ( 0.00 0.3233) ( 0.00 0.3429) CYCLE 2 d-Pmat mean: 0.74E-05 imax= 10: -0.54E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) CYCLE 3 d-Pmat mean: 0.20E-04 imax= 51: -0.88E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) CYCLE 4 d-Pmat mean: 0.10E-04 imax= 40: 0.63E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) CYCLE 5 d-Pmat mean: 0.51E-05 imax= 45: 0.38E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) CYCLE 6 d-Pmat mean: 0.17E-05 imax= 45: -0.12E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) CYCLE 7 d-Pmat mean: 0.52E-06 imax= 45: 0.32E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) CYCLE 8 d-Pmat mean: 0.18E-06 imax= 35: 0.81E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2413) ( 2.00 -0.2180) ( 2.00 -0.1713) ( 2.00 -0.1601) ( 2.00 -0.1221) ( 0.00 0.0052) ( 0.00 0.0532) ( 0.00 0.0669) ( 0.00 0.1310) ( 0.00 0.2091) ( 0.00 0.2756) ( 0.00 0.2864) ( 0.00 0.3161) ( 0.00 0.3233) ( 0.00 0.3429) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491437412 Orthogonalized Fragments: 0.00058828955462 SCF: 0.00019220394833 Gross Charges per Atom (Z minus electrons) ========================================== -0.0056 -0.0760 -0.0787 -0.0049 -0.0778 0.0777 0.0790 0.0793 -0.0775 -0.1536 0.0766 0.0773 0.0800 -0.0774 0.0776 -0.1536 0.0767 0.0800 -0.0775 0.0783 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028043 -0.185826 0.027673 2 C 0.523340 0.105176 -0.023532 3 C 0.524726 0.107020 -0.047064 4 C -0.027525 -0.185869 0.028598 5 C 0.525037 0.101229 -0.025731 6 H -0.515726 -0.057155 0.023107 7 H -0.516647 -0.040064 0.042951 8 H -0.516914 -0.053835 0.025306 9 C 0.522262 0.034261 -0.028769 10 C 1.066032 0.348197 -0.155892 11 H -0.529383 -0.136574 0.062503 12 H -0.520678 -0.052509 0.035820 13 H -0.526459 -0.122203 0.061954 14 C 0.522584 0.034518 -0.028976 15 H -0.520328 -0.052057 0.036357 16 C 1.066016 0.348211 -0.156377 17 H -0.529255 -0.136138 0.063517 18 H -0.526391 -0.122050 0.062147 19 C 0.525095 0.106360 -0.045236 20 H -0.517741 -0.040692 0.041646 Dipole Moment: ============== Vector : -0.00195067 0.00420299 0.00000000 Magnitude: 0.00463360 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22749760 -0.02907077 0.00000000 3.35862311 0.00000000 -6.58612071 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 9 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.004719 -0.001082 0.000000 2 C 0.027638 0.000955 0.000000 3 C -0.011472 0.004704 0.000000 4 C -0.001921 -0.001185 0.000000 5 C -0.000523 0.001315 0.000000 6 H -0.010174 -0.004910 0.000000 7 H 0.000023 -0.000253 0.000000 8 H 0.000090 -0.000059 0.000000 9 C -0.000269 -0.000577 0.000000 10 C 0.000181 0.000177 0.000000 11 H -0.000163 0.000205 0.000000 12 H 0.000030 -0.000040 0.000000 13 H 0.000129 0.000011 0.000000 14 C 0.000183 0.001639 0.000000 15 H -0.000204 0.000102 0.000000 16 C -0.000182 -0.000079 0.000000 17 H 0.000118 -0.000160 0.000000 18 H -0.000130 -0.000018 0.000000 19 C 0.001482 -0.000673 0.000000 20 H -0.000118 -0.000074 0.000000 ---------------------------------------- Energy: -5.16277950 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.421142 0.000000 -1.211011 -0.752036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63326 Points in the Outer Region 13026 ---------------------------------------------------- Total 84172 Sum of Weights 98898.090852 Total nr. of points: 168344 Nr. of blocks: 1316 Block length: 128 Nr. of dummy points: 104 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2702) ( 2.00 -0.2642) ( 2.00 -0.2477) ( 2.00 -0.2411) ( 2.00 -0.2175) ( 2.00 -0.1710) ( 2.00 -0.1599) ( 2.00 -0.1215) ( 0.00 0.0052) ( 0.00 0.0529) ( 0.00 0.0669) ( 0.00 0.1311) ( 0.00 0.2082) ( 0.00 0.2772) ( 0.00 0.2866) ( 0.00 0.3181) ( 0.00 0.3244) ( 0.00 0.3431) CYCLE 2 d-Pmat mean: 0.16E-03 imax= 5: 0.13E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2703) ( 2.00 -0.2643) ( 2.00 -0.2477) ( 2.00 -0.2411) ( 2.00 -0.2176) ( 2.00 -0.1710) ( 2.00 -0.1599) ( 2.00 -0.1216) ( 0.00 0.0051) CYCLE 3 d-Pmat mean: 0.20E-03 imax= 8: 0.91E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2645) ( 2.00 -0.2479) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1600) ( 2.00 -0.1218) ( 0.00 0.0049) CYCLE 4 d-Pmat mean: 0.13E-03 imax= 45: -0.65E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 5 d-Pmat mean: 0.58E-04 imax= 45: 0.41E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 6 d-Pmat mean: 0.18E-04 imax= 45: -0.16E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 7 d-Pmat mean: 0.60E-05 imax= 45: 0.30E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 8 d-Pmat mean: 0.12E-05 imax= 15: -0.70E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 9 d-Pmat mean: 0.43E-06 imax= 50: -0.22E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 10 d-Pmat mean: 0.17E-06 imax= 50: 0.80E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2705) ( 2.00 -0.2644) ( 2.00 -0.2478) ( 2.00 -0.2413) ( 2.00 -0.2178) ( 2.00 -0.1711) ( 2.00 -0.1600) ( 2.00 -0.1217) ( 0.00 0.0050) ( 0.00 0.0527) ( 0.00 0.0668) ( 0.00 0.1308) ( 0.00 0.2079) ( 0.00 0.2771) ( 0.00 0.2864) ( 0.00 0.3178) ( 0.00 0.3242) ( 0.00 0.3428) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491434130 Orthogonalized Fragments: 0.00058750458290 SCF: 0.00019260410612 Gross Charges per Atom (Z minus electrons) ========================================== -0.0044 -0.0786 -0.0780 -0.0053 -0.0774 0.0804 0.0784 0.0794 -0.0774 -0.1537 0.0766 0.0774 0.0800 -0.0779 0.0774 -0.1537 0.0766 0.0800 -0.0782 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027422 -0.184863 0.028786 2 C 0.525931 0.098901 -0.025739 3 C 0.525375 0.106577 -0.045607 4 C -0.027451 -0.185110 0.028321 5 C 0.525394 0.101734 -0.025362 6 H -0.517551 -0.052163 0.025535 7 H -0.517924 -0.040575 0.041579 8 H -0.516889 -0.053489 0.025443 9 C 0.522405 0.034450 -0.028665 10 C 1.065987 0.348134 -0.156093 11 H -0.529418 -0.136621 0.062551 12 H -0.520614 -0.052567 0.035906 13 H -0.526445 -0.122215 0.061992 14 C 0.521771 0.033773 -0.029388 15 H -0.520549 -0.052164 0.036235 16 C 1.066026 0.348346 -0.155993 17 H -0.529457 -0.136491 0.062656 18 H -0.526451 -0.122112 0.062145 19 C 0.524626 0.106299 -0.046693 20 H -0.517345 -0.039843 0.042391 Dipole Moment: ============== Vector : -0.00465776 0.00502824 0.00000000 Magnitude: 0.00685404 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.23025833 0.00420384 0.00000000 3.35186944 0.00000000 -6.58212777 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 10 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001229 0.010856 0.000000 2 C -0.001718 -0.024333 0.000000 3 C -0.002084 0.006231 0.000000 4 C -0.000659 -0.002429 0.000000 5 C -0.000976 0.001878 0.000000 6 H 0.005151 0.005556 0.000000 7 H -0.001178 0.000240 0.000000 8 H 0.000041 -0.000082 0.000000 9 C -0.000075 -0.000393 0.000000 10 C 0.000194 0.000113 0.000000 11 H -0.000167 0.000212 0.000000 12 H 0.000035 -0.000038 0.000000 13 H 0.000157 0.000016 0.000000 14 C -0.000439 0.001062 0.000000 15 H -0.000032 0.000011 0.000000 16 C 0.000040 -0.000039 0.000000 17 H 0.000189 -0.000229 0.000000 18 H -0.000123 0.000002 0.000000 19 C 0.002770 0.001362 0.000000 20 H 0.000105 0.000003 0.000000 ---------------------------------------- Energy: -5.16278614 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.383348 0.000000 -1.211011 -0.732036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63326 Points in the Outer Region 13026 ---------------------------------------------------- Total 84172 Sum of Weights 98876.091319 Total nr. of points: 168344 Nr. of blocks: 1316 Block length: 128 Nr. of dummy points: 104 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) ( 0.00 0.0516) ( 0.00 0.0667) ( 0.00 0.1315) ( 0.00 0.2089) ( 0.00 0.2763) ( 0.00 0.2874) ( 0.00 0.3153) ( 0.00 0.3230) ( 0.00 0.3434) CYCLE 2 d-Pmat mean: 0.12E-04 imax= 15: 0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) CYCLE 3 d-Pmat mean: 0.17E-04 imax= 20: -0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) CYCLE 4 d-Pmat mean: 0.14E-04 imax= 45: 0.80E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) CYCLE 5 d-Pmat mean: 0.80E-05 imax= 45: -0.54E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) CYCLE 6 d-Pmat mean: 0.17E-05 imax= 45: 0.10E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) CYCLE 7 d-Pmat mean: 0.51E-06 imax= 45: -0.26E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) CYCLE 8 d-Pmat mean: 0.19E-06 imax= 5: 0.11E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2711) ( 2.00 -0.2649) ( 2.00 -0.2461) ( 2.00 -0.2426) ( 2.00 -0.2184) ( 2.00 -0.1710) ( 2.00 -0.1589) ( 2.00 -0.1227) ( 0.00 0.0060) ( 0.00 0.0516) ( 0.00 0.0667) ( 0.00 0.1315) ( 0.00 0.2089) ( 0.00 0.2763) ( 0.00 0.2873) ( 0.00 0.3153) ( 0.00 0.3230) ( 0.00 0.3435) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491433311 Orthogonalized Fragments: 0.00058794717288 SCF: 0.00019258466183 Gross Charges per Atom (Z minus electrons) ========================================== -0.0066 -0.0765 -0.0771 -0.0056 -0.0777 0.0783 0.0786 0.0793 -0.0775 -0.1537 0.0766 0.0773 0.0800 -0.0771 0.0773 -0.1537 0.0766 0.0800 -0.0770 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028524 -0.186596 0.027971 2 C 0.524478 0.104014 -0.025429 3 C 0.525169 0.106968 -0.046096 4 C -0.028429 -0.186219 0.028168 5 C 0.525125 0.101224 -0.025644 6 H -0.516132 -0.055064 0.025132 7 H -0.516966 -0.039906 0.042372 8 H -0.516897 -0.053761 0.025204 9 C 0.522198 0.034372 -0.028635 10 C 1.065971 0.348157 -0.155964 11 H -0.529396 -0.136527 0.062646 12 H -0.520703 -0.052385 0.035927 13 H -0.526457 -0.122181 0.061992 14 C 0.522844 0.035109 -0.028027 15 H -0.520765 -0.052782 0.035616 16 C 1.065930 0.347945 -0.156067 17 H -0.529351 -0.136649 0.062560 18 H -0.526449 -0.122283 0.061846 19 C 0.525915 0.107214 -0.045123 20 H -0.517562 -0.040651 0.041552 Dipole Moment: ============== Vector : 0.00455292 -0.00506716 0.00000000 Magnitude: 0.00681214 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.19819027 -0.00324862 0.00000000 3.37775074 0.00000000 -6.57594101 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 11 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000605 -0.011089 0.000000 2 C 0.001435 0.024610 0.000000 3 C 0.001496 -0.006926 0.000000 4 C 0.001349 0.001972 0.000000 5 C 0.001196 -0.001439 0.000000 6 H -0.005105 -0.005373 0.000000 7 H 0.001025 -0.000261 0.000000 8 H 0.000096 -0.000099 0.000000 9 C -0.000728 -0.000499 0.000000 10 C 0.000377 0.000235 0.000000 11 H -0.000162 0.000207 0.000000 12 H 0.000017 -0.000041 0.000000 13 H 0.000127 0.000008 0.000000 14 C 0.001265 -0.000190 0.000000 15 H -0.000017 0.000064 0.000000 16 C -0.000616 -0.000312 0.000000 17 H 0.000137 -0.000198 0.000000 18 H -0.000160 -0.000028 0.000000 19 C -0.002368 -0.000671 0.000000 20 H 0.000032 0.000029 0.000000 ---------------------------------------- Energy: -5.16279494 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 -0.018897 -1.211011 -0.742036 -0.010000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 138134 Points in the Outer Region 27189 ---------------------------------------------------- Total 180463 Sum of Weights 102838.404596 Total nr. of points: 180463 Nr. of blocks: 1410 Block length: 128 Nr. of dummy points: 17 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.64E-05 imax= 10: -0.54E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.29E-04 imax= 10: 0.30E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.34E-04 imax= 10: -0.30E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.72E-05 imax= 45: 0.57E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.31E-05 imax= 45: -0.27E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.10E-05 imax= 45: 0.71E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.34E-06 imax= 25: -0.24E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.12E-06 imax= 20: 0.92E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491449176 Orthogonalized Fragments: 0.00058774323979 SCF: 0.00019259533390 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027916 -0.148954 0.043836 2 C 0.525263 -0.095689 0.082856 3 C 0.525261 0.000575 -0.116209 4 C -0.027913 -0.147932 0.035028 5 C 0.525273 0.093637 -0.021325 6 H -0.516896 0.078197 -0.070049 7 H -0.517471 0.029120 0.080107 8 H -0.516906 -0.043216 0.018395 9 C 0.522312 0.035034 -0.035902 10 C 1.065973 0.349193 -0.149101 11 H -0.529408 -0.136784 0.063713 12 H -0.520668 -0.041881 0.038233 13 H -0.526454 -0.121889 0.058429 14 C 0.522310 0.033419 -0.051263 15 H -0.520669 -0.038759 0.048964 16 C 1.065975 0.346466 -0.193163 17 H -0.529406 -0.150772 0.121602 18 H -0.526453 -0.114892 0.058617 19 C 0.525262 0.099233 -0.061479 20 H -0.517469 -0.024107 0.048712 Dipole Moment: ============== Vector : 0.00012864 0.00010396 0.00403242 Magnitude: 0.00403581 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21370443 0.00030668 -0.01090459 3.36426369 -0.00650418 -6.57796812 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 12 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000370 0.000259 0.002110 2 C -0.000098 -0.000191 -0.004480 3 C -0.000196 -0.000389 0.002037 4 C 0.000366 -0.000229 -0.000315 5 C 0.000115 0.000202 0.000187 6 H -0.000101 0.000068 0.001318 7 H -0.000070 -0.000013 -0.000102 8 H 0.000064 -0.000091 0.000041 9 C -0.000427 -0.000439 -0.000273 10 C 0.000308 0.000178 0.000002 11 H -0.000162 0.000216 -0.000003 12 H 0.000024 -0.000039 0.000007 13 H 0.000139 0.000013 0.000035 14 C 0.000422 0.000436 -0.000103 15 H -0.000025 0.000039 -0.000081 16 C -0.000310 -0.000178 -0.000017 17 H 0.000161 -0.000214 0.000003 18 H -0.000141 -0.000012 0.000020 19 C 0.000233 0.000370 -0.000155 20 H 0.000067 0.000015 -0.000230 ---------------------------------------- Energy: -5.16288192 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.018897 -1.211011 -0.742036 0.010000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 138134 Points in the Outer Region 27189 ---------------------------------------------------- Total 180463 Sum of Weights 102838.404596 Total nr. of points: 180463 Nr. of blocks: 1410 Block length: 128 Nr. of dummy points: 17 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.80E-05 imax= 5: 0.60E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.23E-04 imax= 35: 0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.22E-04 imax= 35: -0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.71E-05 imax= 35: 0.35E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.18E-05 imax= 10: 0.15E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.62E-06 imax= 25: 0.46E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.18E-06 imax= 25: -0.11E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491449132 Orthogonalized Fragments: 0.00058774332552 SCF: 0.00019259652878 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0774 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028000 -0.141035 0.042465 2 C 0.525286 -0.098847 0.084740 3 C 0.525271 -0.000236 -0.117123 4 C -0.027909 -0.145695 0.034928 5 C 0.525273 0.092608 -0.021303 6 H -0.516899 0.078530 -0.070705 7 H -0.517468 0.030268 0.080388 8 H -0.516906 -0.041983 0.018384 9 C 0.522313 0.034338 -0.035924 10 C 1.065977 0.348862 -0.148876 11 H -0.529406 -0.136902 0.063658 12 H -0.520665 -0.042075 0.038262 13 H -0.526451 -0.121962 0.058336 14 C 0.522321 0.030495 -0.051120 15 H -0.520674 -0.039017 0.049019 16 C 1.065971 0.346243 -0.193114 17 H -0.529409 -0.150882 0.121656 18 H -0.526457 -0.114404 0.058590 19 C 0.525295 0.093751 -0.060806 20 H -0.517466 -0.022058 0.048543 Dipole Moment: ============== Vector : 0.00090373 -0.00015683 -0.00419920 Magnitude: 0.00429821 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21344139 0.00049305 0.01108308 3.36475855 0.00642887 -6.57819993 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 13 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000429 0.000456 -0.003173 2 C -0.000072 -0.000396 0.004154 3 C -0.000247 -0.000378 -0.001890 4 C 0.000388 -0.000216 0.000154 5 C 0.000123 0.000187 -0.000095 6 H -0.000095 0.000067 -0.001222 7 H -0.000068 -0.000013 0.000203 8 H 0.000065 -0.000092 0.000069 9 C -0.000428 -0.000439 0.000287 10 C 0.000314 0.000176 0.000091 11 H -0.000158 0.000213 0.000105 12 H 0.000028 -0.000040 0.000095 13 H 0.000143 0.000012 0.000063 14 C 0.000439 0.000438 0.000130 15 H -0.000018 0.000035 0.000188 16 C -0.000312 -0.000185 0.000108 17 H 0.000164 -0.000216 0.000098 18 H -0.000136 -0.000013 0.000081 19 C 0.000231 0.000396 0.000224 20 H 0.000069 0.000010 0.000331 ---------------------------------------- Energy: -5.16288173 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.042254 -2.674475 0.000000 0.022360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63900 Points in the Outer Region 13026 ---------------------------------------------------- Total 84746 Sum of Weights 98920.255485 Total nr. of points: 169492 Nr. of blocks: 1326 Block length: 128 Nr. of dummy points: 236 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2471) ( 2.00 -0.2414) ( 2.00 -0.2176) ( 2.00 -0.1712) ( 2.00 -0.1604) ( 2.00 -0.1217) ( 0.00 0.0050) ( 0.00 0.0530) ( 0.00 0.0669) ( 0.00 0.1310) ( 0.00 0.2084) ( 0.00 0.2765) ( 0.00 0.2863) ( 0.00 0.3168) ( 0.00 0.3233) ( 0.00 0.3438) CYCLE 2 d-Pmat mean: 0.15E-03 imax= 10: -0.15E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2177) ( 2.00 -0.1712) ( 2.00 -0.1604) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 3 d-Pmat mean: 0.16E-03 imax= 10: -0.11E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2471) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1713) ( 2.00 -0.1602) ( 2.00 -0.1218) ( 0.00 0.0049) CYCLE 4 d-Pmat mean: 0.13E-03 imax= 5: -0.76E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1217) ( 0.00 0.0050) CYCLE 5 d-Pmat mean: 0.54E-04 imax= 35: 0.38E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) CYCLE 6 d-Pmat mean: 0.14E-04 imax= 35: -0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) CYCLE 7 d-Pmat mean: 0.30E-05 imax= 35: 0.21E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) CYCLE 8 d-Pmat mean: 0.14E-05 imax= 10: -0.59E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) CYCLE 9 d-Pmat mean: 0.52E-06 imax= 45: -0.26E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) CYCLE 10 d-Pmat mean: 0.12E-06 imax= 45: 0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2981) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2472) ( 2.00 -0.2414) ( 2.00 -0.2178) ( 2.00 -0.1712) ( 2.00 -0.1603) ( 2.00 -0.1218) ( 0.00 0.0050) ( 0.00 0.0531) ( 0.00 0.0668) ( 0.00 0.1309) ( 0.00 0.2084) ( 0.00 0.2764) ( 0.00 0.2863) ( 0.00 0.3168) ( 0.00 0.3232) ( 0.00 0.3438) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491450644 Orthogonalized Fragments: 0.00058785262075 SCF: 0.00019233830352 Gross Charges per Atom (Z minus electrons) ========================================== -0.0050 -0.0786 -0.0776 -0.0046 -0.0779 0.0796 0.0784 0.0793 -0.0778 -0.1536 0.0767 0.0774 0.0801 -0.0774 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027279 -0.185259 0.028691 2 C 0.525003 0.101204 -0.025750 3 C 0.524824 0.106343 -0.045821 4 C -0.027577 -0.185035 0.028370 5 C 0.524647 0.100897 -0.025953 6 H -0.516819 -0.053593 0.025548 7 H -0.517348 -0.040544 0.041561 8 H -0.516957 -0.053498 0.025665 9 C 0.521986 0.034244 -0.029503 10 C 1.066144 0.348435 -0.155699 11 H -0.529343 -0.136552 0.062570 12 H -0.520600 -0.052151 0.036545 13 H -0.526357 -0.122107 0.062107 14 C 0.522374 0.034363 -0.028757 15 H -0.520632 -0.052528 0.035797 16 C 1.065969 0.348135 -0.156034 17 H -0.529377 -0.136730 0.062511 18 H -0.526462 -0.122218 0.061990 19 C 0.525259 0.106846 -0.045822 20 H -0.517454 -0.040253 0.041982 Dipole Moment: ============== Vector : 0.00876058 -0.00002278 0.00000000 Magnitude: 0.00876061 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22489141 -0.01641071 -0.00000001 3.36002853 0.00000000 -6.58491994 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 14 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001168 -0.002858 0.000000 2 C 0.011160 -0.002166 0.000000 3 C -0.024424 0.000726 0.000000 4 C 0.009003 0.001483 0.000000 5 C -0.001161 0.002795 0.000000 6 H 0.000508 -0.000592 0.000000 7 H 0.002130 -0.000231 0.000000 8 H 0.000060 -0.000179 0.000000 9 C 0.001331 -0.000053 0.000000 10 C 0.000023 0.000004 0.000000 11 H -0.000171 0.000193 0.000000 12 H -0.000023 0.000053 0.000000 13 H 0.000161 0.000034 0.000000 14 C 0.000049 0.000611 0.000000 15 H -0.000046 0.000061 0.000000 16 C -0.000156 -0.000080 0.000000 17 H 0.000161 -0.000200 0.000000 18 H -0.000141 -0.000007 0.000000 19 C 0.002603 0.000374 0.000000 20 H 0.000102 0.000030 0.000000 ---------------------------------------- Energy: -5.16278958 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.080049 -2.674475 0.000000 0.042360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63900 Points in the Outer Region 13026 ---------------------------------------------------- Total 84746 Sum of Weights 98920.255492 Total nr. of points: 169492 Nr. of blocks: 1326 Block length: 128 Nr. of dummy points: 236 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) ( 0.00 0.0512) ( 0.00 0.0666) ( 0.00 0.1315) ( 0.00 0.2084) ( 0.00 0.2770) ( 0.00 0.2874) ( 0.00 0.3168) ( 0.00 0.3237) ( 0.00 0.3426) CYCLE 2 d-Pmat mean: 0.84E-05 imax= 20: -0.73E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) CYCLE 3 d-Pmat mean: 0.12E-04 imax= 5: -0.79E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) CYCLE 4 d-Pmat mean: 0.12E-04 imax= 30: -0.59E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) CYCLE 5 d-Pmat mean: 0.64E-05 imax= 35: -0.39E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) CYCLE 6 d-Pmat mean: 0.14E-05 imax= 35: 0.11E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) CYCLE 7 d-Pmat mean: 0.56E-06 imax= 35: -0.37E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) CYCLE 8 d-Pmat mean: 0.14E-06 imax= 50: 0.55E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2423) ( 2.00 -0.2184) ( 2.00 -0.1709) ( 2.00 -0.1586) ( 2.00 -0.1226) ( 0.00 0.0060) ( 0.00 0.0512) ( 0.00 0.0666) ( 0.00 0.1315) ( 0.00 0.2084) ( 0.00 0.2770) ( 0.00 0.2874) ( 0.00 0.3168) ( 0.00 0.3237) ( 0.00 0.3426) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491410582 Orthogonalized Fragments: 0.00058761933156 SCF: 0.00019284926269 Gross Charges per Atom (Z minus electrons) ========================================== -0.0059 -0.0766 -0.0776 -0.0063 -0.0772 0.0792 0.0785 0.0794 -0.0771 -0.1538 0.0765 0.0773 0.0799 -0.0775 0.0773 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028598 -0.186068 0.027808 2 C 0.525469 0.101705 -0.025352 3 C 0.525629 0.107185 -0.045987 4 C -0.028331 -0.186395 0.028366 5 C 0.525868 0.102063 -0.025192 6 H -0.516939 -0.053626 0.025153 7 H -0.517450 -0.039926 0.042406 8 H -0.516826 -0.053751 0.024991 9 C 0.522622 0.034621 -0.027893 10 C 1.065813 0.347855 -0.156367 11 H -0.529479 -0.136602 0.062635 12 H -0.520717 -0.052794 0.035305 13 H -0.526541 -0.122290 0.061884 14 C 0.522230 0.034460 -0.028541 15 H -0.520684 -0.052423 0.036039 16 C 1.065981 0.348150 -0.156031 17 H -0.529437 -0.136421 0.062683 18 H -0.526438 -0.122178 0.061995 19 C 0.525281 0.106673 -0.045836 20 H -0.517452 -0.040239 0.041932 Dipole Moment: ============== Vector : -0.00877092 -0.00034073 0.00000000 Magnitude: 0.00877754 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20225363 0.01740516 0.00000000 3.37070447 0.00000000 -6.57295809 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 15 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000509 0.003332 0.000000 2 C -0.010810 0.001422 0.000000 3 C 0.023691 -0.001034 0.000000 4 C -0.008737 -0.002230 0.000000 5 C 0.001375 -0.002349 0.000000 6 H -0.000614 0.000779 0.000000 7 H -0.002275 0.000171 0.000000 8 H 0.000086 0.000015 0.000000 9 C -0.002166 -0.000825 0.000000 10 C 0.000562 0.000358 0.000000 11 H -0.000155 0.000223 0.000000 12 H 0.000084 -0.000117 0.000000 13 H 0.000133 0.000004 0.000000 14 C 0.000766 0.000295 0.000000 15 H 0.000006 0.000031 0.000000 16 C -0.000402 -0.000250 0.000000 17 H 0.000180 -0.000206 0.000000 18 H -0.000133 -0.000003 0.000000 19 C -0.002150 0.000366 0.000000 20 H 0.000047 0.000019 0.000000 ---------------------------------------- Energy: -5.16279669 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.693372 0.000000 0.032360 -1.425271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63900 Points in the Outer Region 13042 ---------------------------------------------------- Total 84762 Sum of Weights 98967.584656 Total nr. of points: 169524 Nr. of blocks: 1326 Block length: 128 Nr. of dummy points: 204 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2975) ( 2.00 -0.2970) ( 2.00 -0.2699) ( 2.00 -0.2645) ( 2.00 -0.2459) ( 2.00 -0.2426) ( 2.00 -0.2177) ( 2.00 -0.1708) ( 2.00 -0.1586) ( 2.00 -0.1218) ( 0.00 0.0057) ( 0.00 0.0519) ( 0.00 0.0668) ( 0.00 0.1314) ( 0.00 0.2080) ( 0.00 0.2781) ( 0.00 0.2881) ( 0.00 0.3166) ( 0.00 0.3236) ( 0.00 0.3430) CYCLE 2 d-Pmat mean: 0.17E-03 imax= 15: 0.12E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2975) ( 2.00 -0.2971) ( 2.00 -0.2701) ( 2.00 -0.2645) ( 2.00 -0.2460) ( 2.00 -0.2427) ( 2.00 -0.2178) ( 2.00 -0.1708) ( 2.00 -0.1588) ( 2.00 -0.1219) ( 0.00 0.0057) CYCLE 3 d-Pmat mean: 0.22E-03 imax= 52: -0.16E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2977) ( 2.00 -0.2973) ( 2.00 -0.2704) ( 2.00 -0.2646) ( 2.00 -0.2463) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1592) ( 2.00 -0.1221) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.16E-03 imax= 30: 0.10E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2463) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.42E-04 imax= 35: 0.37E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.13E-04 imax= 35: -0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.43E-05 imax= 20: 0.20E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.14E-05 imax= 45: 0.82E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.45E-06 imax= 45: -0.38E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.17E-06 imax= 45: 0.16E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 11 d-Pmat mean: 0.38E-07 imax= 5: 0.31E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) SCF CONVERGED CYCLE 12 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2976) ( 2.00 -0.2972) ( 2.00 -0.2703) ( 2.00 -0.2646) ( 2.00 -0.2462) ( 2.00 -0.2429) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1591) ( 2.00 -0.1221) ( 0.00 0.0055) ( 0.00 0.0514) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2076) ( 0.00 0.2779) ( 0.00 0.2879) ( 0.00 0.3163) ( 0.00 0.3235) ( 0.00 0.3428) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491432983 Orthogonalized Fragments: 0.00058707868375 SCF: 0.00019300080427 Gross Charges per Atom (Z minus electrons) ========================================== -0.0059 -0.0769 -0.0796 -0.0048 -0.0780 0.0789 0.0804 0.0795 -0.0777 -0.1538 0.0765 0.0773 0.0799 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0773 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028029 -0.185182 0.027870 2 C 0.525778 0.101279 -0.024403 3 C 0.527039 0.102045 -0.047323 4 C -0.027534 -0.185060 0.029265 5 C 0.525040 0.101525 -0.026438 6 H -0.517812 -0.053840 0.024463 7 H -0.518691 -0.036706 0.043302 8 H -0.516595 -0.053037 0.025764 9 C 0.521836 0.033863 -0.028829 10 C 1.065880 0.348111 -0.156105 11 H -0.529493 -0.136646 0.062512 12 H -0.520812 -0.052533 0.035630 13 H -0.526544 -0.122268 0.061959 14 C 0.522375 0.034540 -0.028630 15 H -0.520612 -0.052421 0.036034 16 C 1.065942 0.348076 -0.156129 17 H -0.529375 -0.136596 0.062688 18 H -0.526471 -0.122228 0.061977 19 C 0.525517 0.107085 -0.045683 20 H -0.517443 -0.040006 0.042076 Dipole Moment: ============== Vector : -0.00037987 -0.00155178 0.00000000 Magnitude: 0.00159760 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.17938659 0.00585529 0.00000000 3.39611777 0.00000000 -6.57550436 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 16 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001412 0.001169 0.000000 2 C -0.004915 0.006384 0.000000 3 C 0.000578 -0.028962 0.000000 4 C 0.004549 0.006256 0.000000 5 C 0.001128 0.001239 0.000000 6 H 0.000597 -0.000291 0.000000 7 H -0.000271 0.013961 0.000000 8 H 0.000029 0.000102 0.000000 9 C -0.000820 -0.000863 0.000000 10 C 0.000121 0.000281 0.000000 11 H -0.000162 0.000217 0.000000 12 H -0.000048 -0.000087 0.000000 13 H 0.000115 -0.000007 0.000000 14 C 0.000544 0.000633 0.000000 15 H -0.000069 0.000069 0.000000 16 C -0.000266 -0.000186 0.000000 17 H 0.000159 -0.000215 0.000000 18 H -0.000146 -0.000009 0.000000 19 C 0.000218 0.000322 0.000000 20 H 0.000071 -0.000014 0.000000 ---------------------------------------- Energy: -5.16276198 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.655577 0.000000 0.032360 -1.405271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63900 Points in the Outer Region 13026 ---------------------------------------------------- Total 84746 Sum of Weights 98920.255493 Total nr. of points: 169492 Nr. of blocks: 1326 Block length: 128 Nr. of dummy points: 236 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0528) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2092) ( 0.00 0.2752) ( 0.00 0.2861) ( 0.00 0.3172) ( 0.00 0.3235) ( 0.00 0.3437) CYCLE 2 d-Pmat mean: 0.12E-04 imax= 50: 0.95E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.24E-04 imax= 52: -0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.13E-04 imax= 45: -0.65E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.64E-05 imax= 45: 0.44E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.19E-05 imax= 45: -0.90E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.71E-06 imax= 20: 0.37E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 8 d-Pmat mean: 0.16E-06 imax= 20: -0.94E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2984) ( 2.00 -0.2970) ( 2.00 -0.2713) ( 2.00 -0.2647) ( 2.00 -0.2477) ( 2.00 -0.2410) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1597) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0528) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2092) ( 0.00 0.2752) ( 0.00 0.2861) ( 0.00 0.3172) ( 0.00 0.3235) ( 0.00 0.3437) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491426058 Orthogonalized Fragments: 0.00058829494134 SCF: 0.00019219271276 Gross Charges per Atom (Z minus electrons) ========================================== -0.0051 -0.0782 -0.0757 -0.0061 -0.0771 0.0799 0.0765 0.0792 -0.0772 -0.1536 0.0767 0.0775 0.0801 -0.0775 0.0773 -0.1537 0.0766 0.0800 -0.0779 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027852 -0.186153 0.028631 2 C 0.524757 0.101779 -0.026638 3 C 0.523299 0.111166 -0.044371 4 C -0.028319 -0.186197 0.027342 5 C 0.525470 0.101428 -0.024636 6 H -0.515953 -0.053394 0.026202 7 H -0.516127 -0.043734 0.040541 8 H -0.517187 -0.054216 0.024889 9 C 0.522778 0.034991 -0.028514 10 C 1.066072 0.348175 -0.155957 11 H -0.529318 -0.136499 0.062693 12 H -0.520495 -0.052409 0.036219 13 H -0.526351 -0.122124 0.062030 14 C 0.522225 0.034281 -0.028671 15 H -0.520701 -0.052528 0.035804 16 C 1.066010 0.348211 -0.155930 17 H -0.529430 -0.136543 0.062514 18 H -0.526430 -0.122167 0.062006 19 C 0.525016 0.106425 -0.045983 20 H -0.517463 -0.040493 0.041829 Dipole Moment: ============== Vector : 0.00044850 0.00221370 0.00000000 Magnitude: 0.00225868 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.25056722 -0.00520180 0.00000000 3.33171027 0.00000000 -6.58227749 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 17 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000758 -0.000698 0.000000 2 C 0.004851 -0.006777 0.000000 3 C -0.001190 0.027130 0.000000 4 C -0.003977 -0.006715 0.000000 5 C -0.000926 -0.000797 0.000000 6 H -0.000727 0.000484 0.000000 7 H 0.000102 -0.013118 0.000000 8 H 0.000117 -0.000269 0.000000 9 C 0.000023 -0.000015 0.000000 10 C 0.000464 0.000076 0.000000 11 H -0.000158 0.000215 0.000000 12 H 0.000111 0.000023 0.000000 13 H 0.000179 0.000046 0.000000 14 C 0.000277 0.000270 0.000000 15 H 0.000028 0.000023 0.000000 16 C -0.000300 -0.000144 0.000000 17 H 0.000179 -0.000198 0.000000 18 H -0.000122 -0.000008 0.000000 19 C 0.000237 0.000405 0.000000 20 H 0.000076 0.000065 0.000000 ---------------------------------------- Energy: -5.16278487 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 -0.018897 0.032360 -1.415271 -0.010000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 141889 Points in the Outer Region 33083 ---------------------------------------------------- Total 190112 Sum of Weights 102756.965624 Total nr. of points: 190112 Nr. of blocks: 1486 Block length: 128 Nr. of dummy points: 96 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.63E-05 imax= 15: -0.43E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.31E-04 imax= 15: 0.30E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.34E-04 imax= 15: -0.28E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.65E-05 imax= 45: 0.68E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.32E-05 imax= 45: -0.25E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.12E-05 imax= 50: 0.57E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.58E-06 imax= 45: -0.28E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.12E-06 imax= 10: -0.68E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491445667 Orthogonalized Fragments: 0.00058773303483 SCF: 0.00019259292310 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0054 -0.0775 0.0794 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027927 -0.145864 0.044081 2 C 0.525249 0.013175 -0.111928 3 C 0.525256 -0.101537 0.079482 4 C -0.027925 -0.148951 0.005882 5 C 0.525278 0.093124 -0.035439 6 H -0.516890 0.006434 0.048935 7 H -0.517455 0.075157 -0.009755 8 H -0.516911 -0.033794 0.032411 9 C 0.522314 0.048223 -0.057939 10 C 1.065974 0.348758 -0.155012 11 H -0.529408 -0.136362 0.067543 12 H -0.520667 -0.050495 0.057758 13 H -0.526452 -0.121096 0.060485 14 C 0.522316 0.031647 -0.030756 15 H -0.520668 -0.051518 0.038353 16 C 1.065973 0.351641 -0.156053 17 H -0.529408 -0.125469 0.065898 18 H -0.526453 -0.121910 0.060111 19 C 0.525273 0.098404 -0.044278 20 H -0.517468 -0.029570 0.040221 Dipole Moment: ============== Vector : 0.00004216 0.00012683 0.00448050 Magnitude: 0.00448249 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21408863 0.00052705 0.00050610 3.36408336 -0.01274528 -6.57817198 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 18 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000376 0.000219 -0.000132 2 C -0.000132 -0.000218 0.001979 3 C -0.000243 -0.000317 -0.004499 4 C 0.000396 -0.000215 0.002180 5 C 0.000104 0.000208 -0.000188 6 H -0.000068 0.000087 -0.000123 7 H -0.000064 -0.000063 0.001282 8 H 0.000058 -0.000090 -0.000274 9 C -0.000418 -0.000442 -0.000161 10 C 0.000311 0.000177 -0.000072 11 H -0.000160 0.000214 -0.000014 12 H 0.000025 -0.000039 0.000021 13 H 0.000140 0.000016 -0.000012 14 C 0.000420 0.000441 -0.000258 15 H -0.000023 0.000039 -0.000014 16 C -0.000310 -0.000178 0.000001 17 H 0.000162 -0.000215 -0.000015 18 H -0.000135 -0.000011 0.000004 19 C 0.000243 0.000372 0.000275 20 H 0.000069 0.000014 0.000020 ---------------------------------------- Energy: -5.16288483 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.018897 0.032360 -1.415271 0.010000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 141889 Points in the Outer Region 33083 ---------------------------------------------------- Total 190112 Sum of Weights 102756.965625 Total nr. of points: 190112 Nr. of blocks: 1486 Block length: 128 Nr. of dummy points: 96 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.60E-05 imax= 45: -0.36E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.20E-04 imax= 45: 0.15E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.22E-04 imax= 45: -0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.38E-05 imax= 45: 0.22E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.12E-05 imax= 10: 0.68E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.46E-06 imax= 25: 0.32E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.14E-06 imax= 25: -0.76E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491445607 Orthogonalized Fragments: 0.00058773283932 SCF: 0.00019259276270 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0054 -0.0775 0.0794 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027925 -0.146109 0.044117 2 C 0.525246 0.012616 -0.112109 3 C 0.525261 -0.100162 0.079969 4 C -0.027923 -0.149325 0.005665 5 C 0.525273 0.093192 -0.035511 6 H -0.516890 0.006265 0.048981 7 H -0.517453 0.074850 -0.009930 8 H -0.516907 -0.033911 0.032487 9 C 0.522313 0.048780 -0.058069 10 C 1.065974 0.347964 -0.154799 11 H -0.529407 -0.136265 0.067469 12 H -0.520667 -0.050550 0.057810 13 H -0.526453 -0.120828 0.060430 14 C 0.522315 0.032870 -0.030958 15 H -0.520668 -0.052370 0.038446 16 C 1.065972 0.351157 -0.155944 17 H -0.529408 -0.125619 0.065877 18 H -0.526454 -0.121481 0.060086 19 C 0.525270 0.097691 -0.044182 20 H -0.517469 -0.028765 0.040164 Dipole Moment: ============== Vector : 0.00007164 0.00005147 -0.00440517 Magnitude: 0.00440605 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21397517 0.00057312 -0.00053688 3.36415760 0.01274149 -6.57813277 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 19 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000371 0.000224 0.000236 2 C -0.000129 -0.000218 -0.001983 3 C -0.000227 -0.000310 0.004507 4 C 0.000380 -0.000230 -0.002149 5 C 0.000106 0.000207 0.000217 6 H -0.000069 0.000088 0.000121 7 H -0.000065 -0.000062 -0.001296 8 H 0.000063 -0.000091 0.000252 9 C -0.000418 -0.000442 0.000081 10 C 0.000309 0.000177 0.000050 11 H -0.000162 0.000216 -0.000002 12 H 0.000024 -0.000038 -0.000038 13 H 0.000139 0.000017 0.000005 14 C 0.000420 0.000442 0.000188 15 H -0.000024 0.000039 -0.000002 16 C -0.000310 -0.000177 -0.000020 17 H 0.000162 -0.000215 0.000003 18 H -0.000135 -0.000010 -0.000012 19 C 0.000238 0.000366 -0.000124 20 H 0.000069 0.000015 -0.000031 ---------------------------------------- Energy: -5.16288488 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.069580 -2.515180 0.000000 -2.153529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63205 Points in the Outer Region 13026 ---------------------------------------------------- Total 84051 Sum of Weights 98919.543271 Total nr. of points: 168102 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 90 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2710) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2182) ( 2.00 -0.1711) ( 2.00 -0.1598) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0518) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2082) ( 0.00 0.2758) ( 0.00 0.2864) ( 0.00 0.3161) ( 0.00 0.3231) ( 0.00 0.3424) CYCLE 2 d-Pmat mean: 0.13E-03 imax= 51: 0.77E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2709) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2418) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1596) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.21E-03 imax= 51: 0.18E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.16E-03 imax= 35: 0.86E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.46E-04 imax= 35: -0.33E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.15E-04 imax= 35: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.39E-05 imax= 25: 0.18E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.11E-05 imax= 25: -0.49E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.36E-06 imax= 45: 0.18E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2759) ( 0.00 0.2865) ( 0.00 0.3162) ( 0.00 0.3231) ( 0.00 0.3424) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491321704 Orthogonalized Fragments: 0.00058733434434 SCF: 0.00019248740881 Gross Charges per Atom (Z minus electrons) ========================================== -0.0057 -0.0757 -0.0779 -0.0054 -0.0776 0.0781 0.0785 0.0793 -0.0774 -0.1537 0.0766 0.0774 0.0800 -0.0774 0.0774 -0.1537 0.0765 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028256 -0.186346 0.027825 2 C 0.523063 0.105067 -0.024601 3 C 0.525341 0.106445 -0.046572 4 C -0.027871 -0.185899 0.028250 5 C 0.525211 0.101261 -0.025506 6 H -0.514525 -0.055699 0.024825 7 H -0.517356 -0.040411 0.042214 8 H -0.516903 -0.053653 0.025315 9 C 0.522327 0.034428 -0.028647 10 C 1.065983 0.348144 -0.156038 11 H -0.529396 -0.136568 0.062612 12 H -0.520641 -0.052451 0.035943 13 H -0.526440 -0.122191 0.061998 14 C 0.522335 0.034378 -0.028852 15 H -0.520643 -0.052517 0.035875 16 C 1.065913 0.348232 -0.156298 17 H -0.529472 -0.136216 0.063245 18 H -0.526435 -0.122144 0.062034 19 C 0.525232 0.106423 -0.045630 20 H -0.517466 -0.040283 0.042008 Dipole Moment: ============== Vector : -0.00104277 0.00024189 0.00000000 Magnitude: 0.00107046 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22569333 0.00235385 0.00000000 3.35682322 0.00000001 -6.58251655 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 20 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000579 0.000018 0.000000 2 C 0.010034 0.004747 0.000000 3 C 0.000343 0.000310 0.000000 4 C 0.000401 -0.000377 0.000000 5 C 0.000083 0.000183 0.000000 6 H -0.010553 -0.005056 0.000000 7 H -0.000125 -0.000003 0.000000 8 H 0.000074 -0.000083 0.000000 9 C -0.000383 -0.000409 0.000000 10 C 0.000292 0.000160 0.000000 11 H -0.000164 0.000214 0.000000 12 H 0.000026 -0.000038 0.000000 13 H 0.000145 0.000015 0.000000 14 C 0.000428 0.000457 0.000000 15 H -0.000025 0.000040 0.000000 16 C -0.000275 -0.000246 0.000000 17 H 0.000189 -0.000231 0.000000 18 H -0.000144 -0.000005 0.000000 19 C 0.000182 0.000294 0.000000 20 H 0.000051 0.000009 0.000000 ---------------------------------------- Energy: -5.16286032 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.031785 -2.515180 0.000000 -2.133529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63205 Points in the Outer Region 13020 ---------------------------------------------------- Total 84045 Sum of Weights 98963.552377 Total nr. of points: 168090 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 102 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2775) ( 0.00 0.2874) ( 0.00 0.3172) ( 0.00 0.3238) ( 0.00 0.3437) CYCLE 2 d-Pmat mean: 0.97E-05 imax= 10: -0.96E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.94E-05 imax= 9: -0.58E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.67E-05 imax= 25: 0.63E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.39E-05 imax= 25: -0.32E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.84E-06 imax= 5: -0.38E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.44E-06 imax= 45: 0.24E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.11E-06 imax= 45: -0.84E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2083) ( 0.00 0.2775) ( 0.00 0.2874) ( 0.00 0.3172) ( 0.00 0.3238) ( 0.00 0.3437) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491536973 Orthogonalized Fragments: 0.00058802668716 SCF: 0.00019267804058 Gross Charges per Atom (Z minus electrons) ========================================== -0.0052 -0.0794 -0.0772 -0.0055 -0.0775 0.0806 0.0784 0.0794 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0767 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027612 -0.184939 0.028667 2 C 0.527322 0.097733 -0.026416 3 C 0.525185 0.107103 -0.045094 4 C -0.028009 -0.185433 0.028254 5 C 0.525303 0.101688 -0.025500 6 H -0.519158 -0.051522 0.025795 7 H -0.517549 -0.040075 0.041680 8 H -0.516881 -0.053597 0.025323 9 C 0.522276 0.034396 -0.028655 10 C 1.065974 0.348147 -0.156021 11 H -0.529422 -0.136581 0.062581 12 H -0.520672 -0.052497 0.035893 13 H -0.526456 -0.122202 0.061989 14 C 0.522269 0.034446 -0.028446 15 H -0.520671 -0.052432 0.035962 16 C 1.066038 0.348058 -0.155758 17 H -0.529335 -0.136918 0.061956 18 H -0.526462 -0.122247 0.061952 19 C 0.525302 0.107089 -0.046050 20 H -0.517443 -0.040216 0.041890 Dipole Moment: ============== Vector : 0.00120895 -0.00015477 0.00000000 Magnitude: 0.00121881 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20260022 -0.00223300 0.00000000 3.37280176 0.00000000 -6.57540198 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 21 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000094 0.000469 0.000000 2 C -0.010624 -0.005546 0.000000 3 C -0.000792 -0.001034 0.000000 4 C 0.000288 -0.000095 0.000000 5 C 0.000126 0.000263 0.000000 6 H 0.010823 0.005578 0.000000 7 H -0.000010 -0.000031 0.000000 8 H 0.000062 -0.000095 0.000000 9 C -0.000424 -0.000482 0.000000 10 C 0.000283 0.000188 0.000000 11 H -0.000172 0.000195 0.000000 12 H 0.000024 -0.000038 0.000000 13 H 0.000138 0.000012 0.000000 14 C 0.000381 0.000435 0.000000 15 H -0.000026 0.000041 0.000000 16 C -0.000302 -0.000097 0.000000 17 H 0.000131 -0.000189 0.000000 18 H -0.000141 -0.000018 0.000000 19 C 0.000246 0.000416 0.000000 20 H 0.000082 0.000029 0.000000 ---------------------------------------- Energy: -5.16286034 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.534077 0.000000 -2.143529 -1.340976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63205 Points in the Outer Region 13026 ---------------------------------------------------- Total 84051 Sum of Weights 98919.543271 Total nr. of points: 168102 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 90 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2710) ( 2.00 -0.2648) ( 2.00 -0.2469) ( 2.00 -0.2422) ( 2.00 -0.2183) ( 2.00 -0.1712) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0053) ( 0.00 0.0520) ( 0.00 0.0666) ( 0.00 0.1310) ( 0.00 0.2082) ( 0.00 0.2762) ( 0.00 0.2868) ( 0.00 0.3161) ( 0.00 0.3230) ( 0.00 0.3428) CYCLE 2 d-Pmat mean: 0.12E-03 imax= 5: -0.94E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2709) ( 2.00 -0.2648) ( 2.00 -0.2468) ( 2.00 -0.2421) ( 2.00 -0.2182) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.17E-03 imax= 51: 0.11E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2977) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 4 d-Pmat mean: 0.12E-03 imax= 45: 0.75E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.51E-04 imax= 45: -0.39E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.15E-04 imax= 45: 0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.51E-05 imax= 20: 0.23E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.97E-06 imax= 15: 0.54E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.41E-06 imax= 35: 0.20E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.16E-06 imax= 35: -0.11E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2467) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2763) ( 0.00 0.2869) ( 0.00 0.3163) ( 0.00 0.3231) ( 0.00 0.3430) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491475294 Orthogonalized Fragments: 0.00058751726947 SCF: 0.00019253223307 Gross Charges per Atom (Z minus electrons) ========================================== -0.0057 -0.0764 -0.0777 -0.0055 -0.0776 0.0786 0.0784 0.0794 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0774 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027624 -0.185845 0.028354 2 C 0.523888 0.102992 -0.027688 3 C 0.524904 0.106249 -0.045996 4 C -0.028011 -0.185842 0.028428 5 C 0.525228 0.101330 -0.025482 6 H -0.515423 -0.053369 0.027515 7 H -0.517522 -0.040123 0.042083 8 H -0.516902 -0.053640 0.025324 9 C 0.522290 0.034392 -0.028573 10 C 1.065970 0.348142 -0.156030 11 H -0.529417 -0.136579 0.062599 12 H -0.520668 -0.052484 0.035805 13 H -0.526461 -0.122206 0.061986 14 C 0.522344 0.034180 -0.028598 15 H -0.520684 -0.052411 0.035853 16 C 1.066017 0.348060 -0.155440 17 H -0.529372 -0.137027 0.061794 18 H -0.526490 -0.122165 0.061838 19 C 0.525305 0.106558 -0.045832 20 H -0.517373 -0.040212 0.042059 Dipole Moment: ============== Vector : -0.00014257 -0.00309932 0.00000000 Magnitude: 0.00310259 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20248511 0.01459794 0.00000000 3.37852838 0.00000000 -6.58101349 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 22 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000654 0.000546 0.000000 2 C 0.005014 0.005241 0.000000 3 C -0.000893 -0.000738 0.000000 4 C 0.000255 -0.000171 0.000000 5 C 0.000077 0.000214 0.000000 6 H -0.005292 -0.005434 0.000000 7 H -0.000065 -0.000060 0.000000 8 H 0.000076 -0.000091 0.000000 9 C -0.000424 -0.000468 0.000000 10 C 0.000281 0.000184 0.000000 11 H -0.000167 0.000206 0.000000 12 H 0.000027 -0.000037 0.000000 13 H 0.000139 0.000014 0.000000 14 C 0.000442 0.000382 0.000000 15 H -0.000027 0.000038 0.000000 16 C -0.000279 -0.000149 0.000000 17 H 0.000120 -0.000209 0.000000 18 H -0.000144 -0.000023 0.000000 19 C 0.000092 0.000517 0.000000 20 H 0.000114 0.000040 0.000000 ---------------------------------------- Energy: -5.16288470 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.496283 0.000000 -2.143529 -1.320976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63205 Points in the Outer Region 13026 ---------------------------------------------------- Total 84051 Sum of Weights 98941.548763 Total nr. of points: 168102 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 90 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2771) ( 0.00 0.2870) ( 0.00 0.3172) ( 0.00 0.3238) ( 0.00 0.3435) CYCLE 2 d-Pmat mean: 0.77E-05 imax= 15: 0.60E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.82E-05 imax= 8: -0.44E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.96E-05 imax= 45: 0.65E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.50E-05 imax= 45: -0.37E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.87E-06 imax= 45: 0.59E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.43E-06 imax= 45: -0.22E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 8 d-Pmat mean: 0.11E-06 imax= 5: 0.70E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2771) ( 0.00 0.2870) ( 0.00 0.3172) ( 0.00 0.3238) ( 0.00 0.3435) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491384354 Orthogonalized Fragments: 0.00058784072245 SCF: 0.00019263327499 Gross Charges per Atom (Z minus electrons) ========================================== -0.0053 -0.0787 -0.0775 -0.0054 -0.0775 0.0801 0.0785 0.0794 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028269 -0.185481 0.028123 2 C 0.526549 0.099937 -0.023222 3 C 0.525638 0.107284 -0.045710 4 C -0.027869 -0.185493 0.028075 5 C 0.525285 0.101619 -0.025524 6 H -0.518286 -0.053904 0.023054 7 H -0.517385 -0.040370 0.041816 8 H -0.516885 -0.053611 0.025313 9 C 0.522314 0.034432 -0.028730 10 C 1.065984 0.348146 -0.156031 11 H -0.529396 -0.136567 0.062597 12 H -0.520646 -0.052465 0.036030 13 H -0.526436 -0.122188 0.061999 14 C 0.522258 0.034650 -0.028702 15 H -0.520630 -0.052539 0.035983 16 C 1.065932 0.348228 -0.156618 17 H -0.529434 -0.136106 0.063410 18 H -0.526410 -0.122231 0.062148 19 C 0.525226 0.106949 -0.045849 20 H -0.517540 -0.040290 0.041836 Dipole Moment: ============== Vector : 0.00017094 0.00306358 0.00000000 Magnitude: 0.00306834 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22588600 -0.01401488 0.00000000 3.35099269 0.00000000 -6.57687869 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 23 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001350 -0.000081 0.000000 2 C -0.005366 -0.005701 0.000000 3 C 0.000457 0.000023 0.000000 4 C 0.000436 -0.000300 0.000000 5 C 0.000132 0.000223 0.000000 6 H 0.005333 0.005633 0.000000 7 H -0.000074 0.000027 0.000000 8 H 0.000061 -0.000086 0.000000 9 C -0.000384 -0.000419 0.000000 10 C 0.000294 0.000164 0.000000 11 H -0.000164 0.000213 0.000000 12 H 0.000024 -0.000039 0.000000 13 H 0.000144 0.000014 0.000000 14 C 0.000367 0.000511 0.000000 15 H -0.000024 0.000043 0.000000 16 C -0.000295 -0.000192 0.000000 17 H 0.000204 -0.000214 0.000000 18 H -0.000138 -0.000001 0.000000 19 C 0.000328 0.000181 0.000000 20 H 0.000016 -0.000001 0.000000 ---------------------------------------- Energy: -5.16288769 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 -0.018897 -2.143529 -1.330976 -0.010000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 144625 Points in the Outer Region 39952 ---------------------------------------------------- Total 199717 Sum of Weights 100293.360321 Total nr. of points: 199717 Nr. of blocks: 1561 Block length: 128 Nr. of dummy points: 91 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.33E-05 imax= 45: -0.18E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.18E-04 imax= 45: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.20E-04 imax= 45: -0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.41E-05 imax= 45: 0.31E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.23E-05 imax= 50: 0.13E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.79E-06 imax= 20: -0.55E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.41E-06 imax= 25: 0.23E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.15E-06 imax= 45: 0.86E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491450030 Orthogonalized Fragments: 0.00058774859511 SCF: 0.00019259379188 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027922 -0.109486 -0.100202 2 C 0.525262 -0.116060 0.254802 3 C 0.525266 0.154957 -0.164794 4 C -0.027929 -0.191757 0.028411 5 C 0.525286 0.100087 -0.015484 6 H -0.516890 0.091024 -0.121419 7 H -0.517469 -0.050428 0.083392 8 H -0.516907 -0.048205 0.025187 9 C 0.522313 0.033627 -0.033008 10 C 1.065976 0.348245 -0.158853 11 H -0.529407 -0.136427 0.063098 12 H -0.520669 -0.054254 0.041585 13 H -0.526453 -0.122186 0.061802 14 C 0.522314 0.035036 -0.014815 15 H -0.520667 -0.047995 0.044500 16 C 1.065974 0.342683 -0.182684 17 H -0.529407 -0.168054 0.113908 18 H -0.526454 -0.124596 0.057830 19 C 0.525256 0.103710 -0.028954 20 H -0.517472 -0.039920 0.045696 Dipole Moment: ============== Vector : 0.00004100 -0.00002238 -0.00393940 Magnitude: 0.00393967 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21397059 0.00058363 0.01259093 3.36408461 0.00763096 -6.57805521 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 24 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000377 0.000226 -0.000190 2 C -0.000063 -0.000160 0.001286 3 C -0.000199 -0.000341 -0.000104 4 C 0.000348 -0.000225 -0.000309 5 C 0.000125 0.000184 0.000039 6 H -0.000113 0.000062 -0.000883 7 H -0.000065 -0.000019 0.000196 8 H 0.000062 -0.000094 0.000056 9 C -0.000418 -0.000456 -0.000021 10 C 0.000305 0.000181 0.000012 11 H -0.000164 0.000212 0.000020 12 H 0.000023 -0.000040 0.000018 13 H 0.000139 0.000010 0.000020 14 C 0.000427 0.000442 0.000099 15 H -0.000025 0.000037 0.000023 16 C -0.000313 -0.000181 0.000012 17 H 0.000163 -0.000217 0.000008 18 H -0.000141 -0.000015 0.000016 19 C 0.000218 0.000381 -0.000310 20 H 0.000068 0.000013 0.000013 ---------------------------------------- Energy: -5.16290110 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.018897 -2.143529 -1.330976 0.010000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 144625 Points in the Outer Region 39952 ---------------------------------------------------- Total 199717 Sum of Weights 100293.360321 Total nr. of points: 199717 Nr. of blocks: 1561 Block length: 128 Nr. of dummy points: 91 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.54E-05 imax= 45: -0.28E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.13E-04 imax= 45: 0.69E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.12E-04 imax= 45: -0.85E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.33E-05 imax= 45: 0.13E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.11E-05 imax= 45: -0.60E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.33E-06 imax= 45: 0.23E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491450009 Orthogonalized Fragments: 0.00058774857959 SCF: 0.00019259374969 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027939 -0.108638 -0.100200 2 C 0.525269 -0.115044 0.254721 3 C 0.525268 0.154643 -0.164644 4 C -0.027930 -0.192074 0.028415 5 C 0.525285 0.098848 -0.015377 6 H -0.516890 0.090173 -0.121381 7 H -0.517468 -0.050431 0.083323 8 H -0.516908 -0.046968 0.025127 9 C 0.522314 0.033610 -0.033142 10 C 1.065977 0.348248 -0.158720 11 H -0.529406 -0.136409 0.063060 12 H -0.520669 -0.054256 0.041619 13 H -0.526452 -0.122186 0.061776 14 C 0.522318 0.035700 -0.014898 15 H -0.520669 -0.048620 0.044524 16 C 1.065973 0.342527 -0.182634 17 H -0.529407 -0.168201 0.113904 18 H -0.526454 -0.124315 0.057820 19 C 0.525261 0.104715 -0.029052 20 H -0.517473 -0.041320 0.045759 Dipole Moment: ============== Vector : 0.00015115 -0.00012766 0.00386950 Magnitude: 0.00387456 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21405478 0.00062061 -0.01256289 3.36409668 -0.00763840 -6.57815146 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 25 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000370 0.000223 0.000104 2 C -0.000060 -0.000169 -0.001330 3 C -0.000197 -0.000338 0.000119 4 C 0.000340 -0.000236 0.000313 5 C 0.000116 0.000191 0.000010 6 H -0.000113 0.000063 0.000915 7 H -0.000065 -0.000019 -0.000161 8 H 0.000062 -0.000094 -0.000037 9 C -0.000416 -0.000456 -0.000027 10 C 0.000304 0.000181 -0.000015 11 H -0.000164 0.000213 0.000002 12 H 0.000022 -0.000039 0.000001 13 H 0.000138 0.000010 0.000002 14 C 0.000419 0.000448 -0.000147 15 H -0.000027 0.000036 0.000002 16 C -0.000312 -0.000181 0.000007 17 H 0.000162 -0.000217 0.000013 18 H -0.000141 -0.000014 0.000007 19 C 0.000235 0.000385 0.000211 20 H 0.000067 0.000013 0.000011 ---------------------------------------- Energy: -5.16290106 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.081863 -4.760371 0.000000 0.043320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63188 Points in the Outer Region 13026 ---------------------------------------------------- Total 84034 Sum of Weights 98923.942647 Total nr. of points: 168068 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 124 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2182) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2871) ( 0.00 0.3169) ( 0.00 0.3232) ( 0.00 0.3434) CYCLE 2 d-Pmat mean: 0.11E-03 imax= 10: 0.10E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.12E-03 imax= 10: 0.74E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.10E-03 imax= 35: 0.72E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.44E-04 imax= 35: -0.39E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.13E-04 imax= 35: 0.99E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.24E-05 imax= 35: -0.11E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.96E-06 imax= 45: -0.59E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.34E-06 imax= 45: 0.26E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.99E-07 imax= 45: -0.94E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2769) ( 0.00 0.2871) ( 0.00 0.3170) ( 0.00 0.3233) ( 0.00 0.3434) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491447932 Orthogonalized Fragments: 0.00058768908358 SCF: 0.00019258385614 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0777 -0.0055 -0.0775 0.0793 0.0785 0.0794 -0.0774 -0.1537 0.0766 0.0775 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028036 -0.185672 0.028292 2 C 0.524913 0.101282 -0.025534 3 C 0.525288 0.106510 -0.046974 4 C -0.027506 -0.185453 0.028720 5 C 0.525314 0.101498 -0.025675 6 H -0.517007 -0.053398 0.025422 7 H -0.517486 -0.039789 0.042921 8 H -0.516819 -0.053569 0.025381 9 C 0.522346 0.034380 -0.028218 10 C 1.065972 0.348060 -0.156016 11 H -0.529425 -0.136603 0.062633 12 H -0.520590 -0.052789 0.035215 13 H -0.526453 -0.122208 0.061958 14 C 0.522280 0.034400 -0.028638 15 H -0.520686 -0.052492 0.035897 16 C 1.065971 0.348144 -0.156027 17 H -0.529424 -0.136597 0.062573 18 H -0.526458 -0.122204 0.061983 19 C 0.525265 0.106749 -0.045862 20 H -0.517457 -0.040246 0.041949 Dipole Moment: ============== Vector : -0.00226446 -0.00090585 0.00000000 Magnitude: 0.00243892 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21039930 0.01849994 0.00000001 3.36804622 0.00000000 -6.57844552 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 26 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000170 0.000217 0.000000 2 C -0.000188 -0.001336 0.000000 3 C 0.001964 -0.000500 0.000000 4 C 0.000210 0.000759 0.000000 5 C 0.000288 0.000259 0.000000 6 H -0.000125 0.000093 0.000000 7 H -0.002283 0.000167 0.000000 8 H 0.000059 -0.000035 0.000000 9 C -0.000459 -0.000373 0.000000 10 C 0.000285 0.000162 0.000000 11 H -0.000167 0.000216 0.000000 12 H 0.000029 -0.000055 0.000000 13 H 0.000145 0.000013 0.000000 14 C 0.000382 0.000398 0.000000 15 H -0.000010 0.000033 0.000000 16 C -0.000287 -0.000172 0.000000 17 H 0.000169 -0.000204 0.000000 18 H -0.000140 -0.000010 0.000000 19 C 0.000239 0.000349 0.000000 20 H 0.000060 0.000018 0.000000 ---------------------------------------- Energy: -5.16290077 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.119657 -4.760371 0.000000 0.063320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63188 Points in the Outer Region 13026 ---------------------------------------------------- Total 84034 Sum of Weights 98923.942647 Total nr. of points: 168068 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 124 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2766) ( 0.00 0.2867) ( 0.00 0.3166) ( 0.00 0.3237) ( 0.00 0.3431) CYCLE 2 d-Pmat mean: 0.73E-05 imax= 15: 0.65E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.60E-05 imax= 50: 0.28E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.86E-05 imax= 15: 0.49E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.44E-05 imax= 45: -0.28E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.83E-06 imax= 45: 0.57E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.38E-06 imax= 45: -0.22E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.93E-07 imax= 10: -0.71E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2766) ( 0.00 0.2867) ( 0.00 0.3166) ( 0.00 0.3237) ( 0.00 0.3431) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491410967 Orthogonalized Fragments: 0.00058766938506 SCF: 0.00019258244854 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0775 -0.0054 -0.0776 0.0795 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0773 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027844 -0.185662 0.028212 2 C 0.525591 0.101667 -0.025522 3 C 0.525205 0.107018 -0.044632 4 C -0.028382 -0.185891 0.027765 5 C 0.525200 0.101449 -0.025329 6 H -0.516780 -0.053841 0.025232 7 H -0.517357 -0.040732 0.040943 8 H -0.516969 -0.053683 0.025256 9 C 0.522256 0.034447 -0.029098 10 C 1.065983 0.348231 -0.156046 11 H -0.529390 -0.136545 0.062562 12 H -0.520726 -0.052147 0.036640 13 H -0.526445 -0.122186 0.062028 14 C 0.522323 0.034425 -0.028663 15 H -0.520629 -0.052457 0.035938 16 C 1.065983 0.348145 -0.156034 17 H -0.529389 -0.136549 0.062623 18 H -0.526440 -0.122190 0.062002 19 C 0.525266 0.106757 -0.045820 20 H -0.517457 -0.040256 0.041944 Dipole Moment: ============== Vector : 0.00219761 0.00073678 0.00000000 Magnitude: 0.00231783 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21789030 -0.01769336 0.00000000 3.36151708 0.00000000 -6.57940737 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 27 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000508 0.000261 0.000000 2 C 0.000006 0.000862 0.000000 3 C -0.002433 -0.000118 0.000000 4 C 0.000483 -0.001245 0.000000 5 C -0.000081 0.000182 0.000000 6 H -0.000009 0.000089 0.000000 7 H 0.002150 -0.000282 0.000000 8 H 0.000080 -0.000141 0.000000 9 C -0.000354 -0.000515 0.000000 10 C 0.000290 0.000187 0.000000 11 H -0.000165 0.000201 0.000000 12 H 0.000021 -0.000019 0.000000 13 H 0.000141 0.000015 0.000000 14 C 0.000429 0.000495 0.000000 15 H -0.000040 0.000049 0.000000 16 C -0.000283 -0.000170 0.000000 17 H 0.000164 -0.000210 0.000000 18 H -0.000143 -0.000011 0.000000 19 C 0.000182 0.000349 0.000000 20 H 0.000072 0.000022 0.000000 ---------------------------------------- Energy: -5.16290516 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.779269 0.000000 0.053320 -2.529080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63188 Points in the Outer Region 13026 ---------------------------------------------------- Total 84034 Sum of Weights 98923.942647 Total nr. of points: 168068 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 124 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2981) ( 2.00 -0.2971) ( 2.00 -0.2711) ( 2.00 -0.2648) ( 2.00 -0.2472) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1712) ( 2.00 -0.1598) ( 2.00 -0.1224) ( 0.00 0.0053) ( 0.00 0.0518) ( 0.00 0.0666) ( 0.00 0.1310) ( 0.00 0.2081) ( 0.00 0.2757) ( 0.00 0.2863) ( 0.00 0.3164) ( 0.00 0.3228) ( 0.00 0.3428) CYCLE 2 d-Pmat mean: 0.13E-03 imax= 52: 0.89E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2709) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2418) ( 2.00 -0.2182) ( 2.00 -0.1711) ( 2.00 -0.1596) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 3 d-Pmat mean: 0.24E-03 imax= 52: 0.20E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2417) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 4 d-Pmat mean: 0.16E-03 imax= 35: 0.91E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.37E-04 imax= 35: -0.33E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.12E-04 imax= 35: 0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.33E-05 imax= 35: -0.14E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.10E-05 imax= 20: 0.62E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.37E-06 imax= 45: 0.29E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.16E-06 imax= 45: -0.13E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2758) ( 0.00 0.2864) ( 0.00 0.3166) ( 0.00 0.3229) ( 0.00 0.3430) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491350472 Orthogonalized Fragments: 0.00058730998358 SCF: 0.00019247794831 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0779 -0.0754 -0.0058 -0.0776 0.0794 0.0770 0.0794 -0.0774 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0777 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027923 -0.185974 0.028407 2 C 0.525108 0.100892 -0.026179 3 C 0.522667 0.110620 -0.046149 4 C -0.028016 -0.186275 0.027764 5 C 0.525245 0.101088 -0.025366 6 H -0.516841 -0.053771 0.025438 7 H -0.514681 -0.041713 0.042878 8 H -0.516846 -0.053620 0.025428 9 C 0.522349 0.034386 -0.028488 10 C 1.065948 0.348103 -0.156268 11 H -0.529423 -0.136597 0.062581 12 H -0.520654 -0.052479 0.035856 13 H -0.526468 -0.122201 0.062084 14 C 0.522311 0.034405 -0.028644 15 H -0.520648 -0.052471 0.035933 16 C 1.065979 0.348147 -0.156020 17 H -0.529399 -0.136551 0.062608 18 H -0.526452 -0.122199 0.061984 19 C 0.525212 0.106490 -0.045812 20 H -0.517467 -0.040280 0.041965 Dipole Moment: ============== Vector : -0.00098690 -0.00203458 0.00000000 Magnitude: 0.00226131 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20499483 0.00165098 0.00000000 3.37833594 0.00000000 -6.58333077 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 28 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000410 0.000194 0.000000 2 C 0.000142 0.000021 0.000000 3 C -0.000424 0.012806 0.000000 4 C 0.000111 0.000058 0.000000 5 C 0.000195 0.000206 0.000000 6 H -0.000052 0.000045 0.000000 7 H 0.000147 -0.013568 0.000000 8 H 0.000059 -0.000069 0.000000 9 C -0.000477 -0.000496 0.000000 10 C 0.000284 0.000174 0.000000 11 H -0.000167 0.000209 0.000000 12 H 0.000043 -0.000041 0.000000 13 H 0.000144 0.000013 0.000000 14 C 0.000416 0.000460 0.000000 15 H -0.000030 0.000042 0.000000 16 C -0.000284 -0.000171 0.000000 17 H 0.000163 -0.000212 0.000000 18 H -0.000142 -0.000011 0.000000 19 C 0.000218 0.000311 0.000000 20 H 0.000065 0.000029 0.000000 ---------------------------------------- Energy: -5.16284387 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.741474 0.000000 0.053320 -2.509080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63188 Points in the Outer Region 13035 ---------------------------------------------------- Total 84043 Sum of Weights 98971.273207 Total nr. of points: 168086 Nr. of blocks: 1314 Block length: 128 Nr. of dummy points: 106 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0520) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2775) ( 0.00 0.2874) ( 0.00 0.3169) ( 0.00 0.3240) ( 0.00 0.3434) CYCLE 2 d-Pmat mean: 0.71E-05 imax= 15: -0.67E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.90E-05 imax= 52: 0.62E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.88E-05 imax= 35: 0.76E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.49E-05 imax= 35: -0.40E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.95E-06 imax= 35: 0.36E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.43E-06 imax= 10: -0.21E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0520) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2775) ( 0.00 0.2874) ( 0.00 0.3169) ( 0.00 0.3240) ( 0.00 0.3434) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491508946 Orthogonalized Fragments: 0.00058805838640 SCF: 0.00019268780597 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0772 -0.0798 -0.0051 -0.0775 0.0793 0.0800 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0775 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027954 -0.185354 0.028099 2 C 0.525408 0.102118 -0.024833 3 C 0.527706 0.102691 -0.045490 4 C -0.027861 -0.184999 0.028728 5 C 0.525271 0.101866 -0.025643 6 H -0.516937 -0.053473 0.025203 7 H -0.520098 -0.038724 0.040968 8 H -0.516939 -0.053632 0.025211 9 C 0.522255 0.034441 -0.028808 10 C 1.066005 0.348184 -0.155793 11 H -0.529388 -0.136547 0.062618 12 H -0.520655 -0.052468 0.035979 13 H -0.526428 -0.122192 0.061903 14 C 0.522291 0.034418 -0.028658 15 H -0.520664 -0.052475 0.035905 16 C 1.065978 0.348144 -0.156038 17 H -0.529418 -0.136598 0.062587 18 H -0.526444 -0.122193 0.062003 19 C 0.525320 0.107017 -0.045870 20 H -0.517447 -0.040223 0.041929 Dipole Moment: ============== Vector : 0.00095441 0.00227943 0.00000000 Magnitude: 0.00247118 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22423224 -0.00109736 0.00000000 3.35034467 0.00000000 -6.57457691 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 29 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000270 0.000286 0.000000 2 C -0.000334 -0.000484 0.000000 3 C -0.000022 -0.014307 0.000000 4 C 0.000589 -0.000529 0.000000 5 C 0.000020 0.000230 0.000000 6 H -0.000082 0.000139 0.000000 7 H -0.000303 0.014293 0.000000 8 H 0.000080 -0.000107 0.000000 9 C -0.000333 -0.000391 0.000000 10 C 0.000295 0.000174 0.000000 11 H -0.000162 0.000214 0.000000 12 H 0.000009 -0.000034 0.000000 13 H 0.000141 0.000016 0.000000 14 C 0.000395 0.000437 0.000000 15 H -0.000020 0.000040 0.000000 16 C -0.000289 -0.000172 0.000000 17 H 0.000174 -0.000193 0.000000 18 H -0.000140 -0.000010 0.000000 19 C 0.000190 0.000384 0.000000 20 H 0.000064 0.000011 0.000000 ---------------------------------------- Energy: -5.16284468 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 -0.018897 0.053320 -2.519080 -0.010000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 142453 Points in the Outer Region 43785 ---------------------------------------------------- Total 201378 Sum of Weights 100897.669027 Total nr. of points: 201378 Nr. of blocks: 1574 Block length: 128 Nr. of dummy points: 94 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.37E-05 imax= 15: 0.23E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.27E-04 imax= 15: -0.19E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.30E-04 imax= 15: 0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.73E-05 imax= 35: 0.50E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.33E-05 imax= 35: -0.28E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.20E-05 imax= 10: 0.11E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.14E-05 imax= 35: -0.73E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.38E-06 imax= 45: -0.21E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491441782 Orthogonalized Fragments: 0.00058773949012 SCF: 0.00019258987245 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0054 -0.0775 0.0794 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027928 -0.189349 0.033056 2 C 0.525259 0.171463 -0.235342 3 C 0.525222 -0.158697 0.341449 4 C -0.027913 -0.089109 -0.137597 5 C 0.525276 0.100680 -0.003211 6 H -0.516889 -0.058555 0.097163 7 H -0.517438 0.088989 -0.120881 8 H -0.516907 -0.053219 0.030359 9 C 0.522313 0.044880 -0.047618 10 C 1.065974 0.346166 -0.157787 11 H -0.529405 -0.139891 0.069497 12 H -0.520667 -0.077129 0.083396 13 H -0.526453 -0.124807 0.059369 14 C 0.522313 0.033519 -0.026688 15 H -0.520668 -0.052410 0.034986 16 C 1.065976 0.347403 -0.156350 17 H -0.529409 -0.139061 0.062379 18 H -0.526454 -0.122253 0.061840 19 C 0.525270 0.106042 -0.031428 20 H -0.517470 -0.034663 0.043408 Dipole Moment: ============== Vector : 0.00008296 0.00001572 -0.00385592 Magnitude: 0.00385684 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21397206 0.00062813 -0.00032876 3.36422610 0.01461538 -6.57819816 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 30 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000362 0.000233 -0.000284 2 C -0.000105 -0.000249 -0.000117 3 C -0.000248 -0.000328 0.001253 4 C 0.000366 -0.000239 -0.000103 5 C 0.000112 0.000205 -0.000265 6 H -0.000067 0.000095 0.000183 7 H -0.000064 -0.000072 -0.000917 8 H 0.000065 -0.000088 0.000003 9 C -0.000427 -0.000441 0.000110 10 C 0.000311 0.000183 -0.000003 11 H -0.000161 0.000219 0.000011 12 H 0.000026 -0.000036 0.000011 13 H 0.000140 0.000019 -0.000002 14 C 0.000420 0.000455 0.000009 15 H -0.000024 0.000042 0.000020 16 C -0.000310 -0.000177 0.000015 17 H 0.000169 -0.000209 0.000014 18 H -0.000138 -0.000010 0.000010 19 C 0.000229 0.000381 0.000007 20 H 0.000070 0.000017 0.000046 ---------------------------------------- Energy: -5.16290180 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.018897 0.053320 -2.519080 0.010000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 142453 Points in the Outer Region 43785 ---------------------------------------------------- Total 201378 Sum of Weights 100897.669027 Total nr. of points: 201378 Nr. of blocks: 1574 Block length: 128 Nr. of dummy points: 94 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.71E-05 imax= 35: -0.52E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.11E-04 imax= 35: 0.54E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.11E-04 imax= 35: -0.10E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.45E-05 imax= 35: 0.32E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.13E-05 imax= 45: 0.68E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.55E-06 imax= 45: -0.45E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.21E-06 imax= 45: 0.19E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.88E-07 imax= 25: -0.53E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 10 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491441791 Orthogonalized Fragments: 0.00058773942079 SCF: 0.00019258799340 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0055 -0.0775 0.0794 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027926 -0.189982 0.033041 2 C 0.525257 0.170972 -0.235238 3 C 0.525229 -0.156976 0.341269 4 C -0.027923 -0.090653 -0.137579 5 C 0.525280 0.101777 -0.003262 6 H -0.516888 -0.058734 0.097119 7 H -0.517436 0.090041 -0.120777 8 H -0.516908 -0.053870 0.030373 9 C 0.522287 0.043294 -0.047176 10 C 1.065992 0.349084 -0.158175 11 H -0.529402 -0.140115 0.069562 12 H -0.520673 -0.078649 0.083172 13 H -0.526450 -0.125040 0.059516 14 C 0.522313 0.033781 -0.026732 15 H -0.520668 -0.052292 0.035013 16 C 1.065977 0.347436 -0.156296 17 H -0.529408 -0.139034 0.062383 18 H -0.526453 -0.122245 0.061813 19 C 0.525271 0.106194 -0.031461 20 H -0.517470 -0.034987 0.043436 Dipole Moment: ============== Vector : 0.00005363 0.00019678 0.00391274 Magnitude: 0.00391805 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21506024 0.00083656 0.00054976 3.36357598 -0.01471405 -6.57863621 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 31 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000358 0.000240 0.000288 2 C -0.000106 -0.000247 0.000055 3 C -0.000242 -0.000327 -0.001367 4 C 0.000278 -0.000187 0.000234 5 C 0.000115 0.000197 0.000170 6 H -0.000068 0.000093 -0.000185 7 H -0.000065 -0.000072 0.000908 8 H 0.000064 -0.000089 -0.000009 9 C -0.000315 -0.000478 0.000173 10 C 0.000307 0.000178 -0.000010 11 H -0.000163 0.000216 -0.000021 12 H 0.000024 -0.000039 -0.000016 13 H 0.000136 0.000019 -0.000009 14 C 0.000419 0.000456 -0.000020 15 H -0.000025 0.000042 -0.000026 16 C -0.000311 -0.000177 -0.000018 17 H 0.000168 -0.000210 -0.000015 18 H -0.000139 -0.000011 -0.000018 19 C 0.000213 0.000381 -0.000064 20 H 0.000069 0.000016 -0.000050 ---------------------------------------- Energy: -5.16290173 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.840420 -2.753361 0.000000 2.561440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63439 Points in the Outer Region 13026 ---------------------------------------------------- Total 84285 Sum of Weights 98920.256008 Total nr. of points: 168570 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 134 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2712) ( 2.00 -0.2654) ( 2.00 -0.2475) ( 2.00 -0.2423) ( 2.00 -0.2182) ( 2.00 -0.1701) ( 2.00 -0.1596) ( 2.00 -0.1215) ( 0.00 0.0047) ( 0.00 0.0519) ( 0.00 0.0659) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2780) ( 0.00 0.2880) ( 0.00 0.3180) ( 0.00 0.3240) ( 0.00 0.3431) CYCLE 2 d-Pmat mean: 0.19E-03 imax= 35: 0.24E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2475) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1701) ( 2.00 -0.1595) ( 2.00 -0.1215) ( 0.00 0.0047) CYCLE 3 d-Pmat mean: 0.14E-03 imax= 29: 0.70E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2965) ( 2.00 -0.2709) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0047) CYCLE 4 d-Pmat mean: 0.11E-03 imax= 30: -0.60E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2422) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1595) ( 2.00 -0.1215) ( 0.00 0.0047) CYCLE 5 d-Pmat mean: 0.53E-04 imax= 25: 0.27E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) CYCLE 6 d-Pmat mean: 0.21E-04 imax= 45: -0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) CYCLE 7 d-Pmat mean: 0.38E-05 imax= 45: 0.34E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) CYCLE 8 d-Pmat mean: 0.15E-05 imax= 45: -0.11E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) CYCLE 9 d-Pmat mean: 0.42E-06 imax= 50: -0.22E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) CYCLE 10 d-Pmat mean: 0.14E-06 imax= 50: 0.64E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2976) ( 2.00 -0.2964) ( 2.00 -0.2710) ( 2.00 -0.2654) ( 2.00 -0.2474) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1702) ( 2.00 -0.1594) ( 2.00 -0.1215) ( 0.00 0.0048) ( 0.00 0.0521) ( 0.00 0.0659) ( 0.00 0.1312) ( 0.00 0.2085) ( 0.00 0.2781) ( 0.00 0.2881) ( 0.00 0.3182) ( 0.00 0.3240) ( 0.00 0.3432) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491385603 Orthogonalized Fragments: 0.00058736237183 SCF: 0.00019278383052 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0772 -0.0062 -0.0772 0.0793 0.0785 0.0794 -0.0779 -0.1526 0.0759 0.0774 0.0796 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027915 -0.185594 0.028303 2 C 0.525202 0.101308 -0.025700 3 C 0.525661 0.107072 -0.044742 4 C -0.028267 -0.186072 0.028433 5 C 0.525837 0.102049 -0.025357 6 H -0.516936 -0.053691 0.025200 7 H -0.517448 -0.040459 0.041377 8 H -0.516835 -0.053758 0.025070 9 C 0.522961 0.034779 -0.027969 10 C 1.066541 0.347002 -0.157338 11 H -0.530527 -0.136230 0.063097 12 H -0.521093 -0.052380 0.035476 13 H -0.526860 -0.121799 0.062331 14 C 0.522302 0.034408 -0.028648 15 H -0.520660 -0.052472 0.035916 16 C 1.065985 0.348167 -0.155987 17 H -0.529391 -0.136567 0.062586 18 H -0.526445 -0.122196 0.061989 19 C 0.525313 0.106687 -0.045888 20 H -0.517424 -0.040254 0.041851 Dipole Moment: ============== Vector : -0.00212192 0.00165455 0.00000000 Magnitude: 0.00269074 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21713471 -0.00469755 0.00000000 3.36103881 0.00000001 -6.57817352 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 32 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000103 0.000154 0.000000 2 C -0.000229 0.000103 0.000000 3 C 0.001546 -0.000790 0.000000 4 C 0.006934 -0.001969 0.000000 5 C 0.000330 -0.000644 0.000000 6 H -0.000045 0.000072 0.000000 7 H -0.000121 -0.000086 0.000000 8 H 0.000090 -0.000050 0.000000 9 C -0.028110 -0.004658 0.000000 10 C 0.017007 0.005377 0.000000 11 H -0.000239 0.000092 0.000000 12 H 0.002283 0.001089 0.000000 13 H 0.000739 0.000654 0.000000 14 C 0.000256 0.000463 0.000000 15 H -0.000024 0.000041 0.000000 16 C -0.000219 -0.000139 0.000000 17 H 0.000164 -0.000211 0.000000 18 H -0.000141 -0.000010 0.000000 19 C -0.000158 0.000483 0.000000 20 H 0.000041 0.000030 0.000000 ---------------------------------------- Energy: -5.16277665 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.878215 -2.753361 0.000000 2.581440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63439 Points in the Outer Region 13026 ---------------------------------------------------- Total 84285 Sum of Weights 98920.256008 Total nr. of points: 168570 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 134 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1720) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) ( 0.00 0.0522) ( 0.00 0.0676) ( 0.00 0.1312) ( 0.00 0.2082) ( 0.00 0.2748) ( 0.00 0.2859) ( 0.00 0.3154) ( 0.00 0.3230) ( 0.00 0.3435) CYCLE 2 d-Pmat mean: 0.85E-05 imax= 50: 0.63E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1720) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) CYCLE 3 d-Pmat mean: 0.12E-04 imax= 27: -0.56E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) CYCLE 4 d-Pmat mean: 0.10E-04 imax= 30: 0.75E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) CYCLE 5 d-Pmat mean: 0.49E-05 imax= 35: 0.47E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) CYCLE 6 d-Pmat mean: 0.15E-05 imax= 35: -0.13E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) CYCLE 7 d-Pmat mean: 0.45E-06 imax= 50: 0.34E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) CYCLE 8 d-Pmat mean: 0.19E-06 imax= 15: 0.12E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2988) ( 2.00 -0.2973) ( 2.00 -0.2706) ( 2.00 -0.2640) ( 2.00 -0.2465) ( 2.00 -0.2417) ( 2.00 -0.2181) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1229) ( 0.00 0.0062) ( 0.00 0.0522) ( 0.00 0.0676) ( 0.00 0.1312) ( 0.00 0.2082) ( 0.00 0.2748) ( 0.00 0.2859) ( 0.00 0.3154) ( 0.00 0.3230) ( 0.00 0.3435) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491475881 Orthogonalized Fragments: 0.00058809736091 SCF: 0.00019240538255 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0780 -0.0048 -0.0779 0.0794 0.0784 0.0793 -0.0770 -0.1549 0.0773 0.0774 0.0804 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027958 -0.185732 0.028214 2 C 0.525307 0.101638 -0.025310 3 C 0.524877 0.106450 -0.046919 4 C -0.027635 -0.185292 0.028004 5 C 0.524691 0.100911 -0.025633 6 H -0.516850 -0.053560 0.025436 7 H -0.517460 -0.040034 0.042525 8 H -0.516960 -0.053503 0.025568 9 C 0.521565 0.034053 -0.029322 10 C 1.065346 0.349230 -0.154782 11 H -0.528253 -0.136895 0.062111 12 H -0.520113 -0.052545 0.036386 13 H -0.525993 -0.122547 0.061716 14 C 0.522301 0.034417 -0.028653 15 H -0.520654 -0.052475 0.035922 16 C 1.065965 0.348119 -0.156075 17 H -0.529417 -0.136575 0.062613 18 H -0.526454 -0.122199 0.061995 19 C 0.525213 0.106810 -0.045821 20 H -0.517519 -0.040272 0.042023 Dipole Moment: ============== Vector : 0.00266552 -0.00252795 -0.00000001 Magnitude: 0.00367362 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21322407 0.00384990 0.00000000 3.36762714 -0.00000002 -6.58085122 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 33 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000548 0.000338 0.000000 2 C 0.000046 -0.000540 0.000000 3 C -0.001940 0.000080 0.000000 4 C -0.005952 0.001329 0.000000 5 C -0.000085 0.000977 0.000000 6 H -0.000082 0.000120 0.000000 7 H -0.000007 0.000064 0.000000 8 H 0.000059 -0.000121 0.000000 9 C 0.027905 0.004548 0.000000 10 C -0.017310 -0.005473 0.000000 11 H -0.000096 0.000316 0.000000 12 H -0.002248 -0.001246 0.000000 13 H -0.000473 -0.000624 0.000000 14 C 0.000556 0.000440 0.000000 15 H -0.000018 0.000050 0.000000 16 C -0.000339 -0.000190 0.000000 17 H 0.000173 -0.000204 0.000000 18 H -0.000134 -0.000001 0.000000 19 C 0.000432 0.000119 0.000000 20 H 0.000061 0.000019 0.000000 ---------------------------------------- Energy: -5.16277106 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.772258 0.000000 2.571440 -1.467016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63439 Points in the Outer Region 13026 ---------------------------------------------------- Total 84285 Sum of Weights 98955.219173 Total nr. of points: 168570 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 134 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2971) ( 2.00 -0.2704) ( 2.00 -0.2652) ( 2.00 -0.2462) ( 2.00 -0.2422) ( 2.00 -0.2173) ( 2.00 -0.1704) ( 2.00 -0.1593) ( 2.00 -0.1218) ( 0.00 0.0059) ( 0.00 0.0523) ( 0.00 0.0666) ( 0.00 0.1307) ( 0.00 0.2083) ( 0.00 0.2768) ( 0.00 0.2884) ( 0.00 0.3161) ( 0.00 0.3253) ( 0.00 0.3430) CYCLE 2 d-Pmat mean: 0.16E-03 imax= 20: 0.11E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2704) ( 2.00 -0.2652) ( 2.00 -0.2463) ( 2.00 -0.2422) ( 2.00 -0.2174) ( 2.00 -0.1705) ( 2.00 -0.1593) ( 2.00 -0.1219) ( 0.00 0.0058) CYCLE 3 d-Pmat mean: 0.23E-03 imax= 55: -0.17E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2654) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1708) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 4 d-Pmat mean: 0.15E-03 imax= 5: -0.69E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 5 d-Pmat mean: 0.36E-04 imax= 15: -0.19E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 6 d-Pmat mean: 0.13E-04 imax= 45: -0.83E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 7 d-Pmat mean: 0.41E-05 imax= 35: 0.23E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 8 d-Pmat mean: 0.14E-05 imax= 35: -0.84E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 9 d-Pmat mean: 0.43E-06 imax= 50: -0.25E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 10 d-Pmat mean: 0.14E-06 imax= 50: 0.64E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2653) ( 2.00 -0.2464) ( 2.00 -0.2423) ( 2.00 -0.2176) ( 2.00 -0.1707) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) ( 0.00 0.0522) ( 0.00 0.0663) ( 0.00 0.1304) ( 0.00 0.2082) ( 0.00 0.2766) ( 0.00 0.2882) ( 0.00 0.3159) ( 0.00 0.3252) ( 0.00 0.3428) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491427605 Orthogonalized Fragments: 0.00058747485466 SCF: 0.00019322996585 Gross Charges per Atom (Z minus electrons) ========================================== -0.0056 -0.0776 -0.0779 -0.0051 -0.0779 0.0793 0.0783 0.0793 -0.0792 -0.1531 0.0770 0.0794 0.0795 -0.0775 0.0773 -0.1538 0.0766 0.0799 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028031 -0.185760 0.028131 2 C 0.525190 0.101459 -0.025479 3 C 0.524729 0.106188 -0.045988 4 C -0.027926 -0.185307 0.028827 5 C 0.525116 0.101682 -0.026218 6 H -0.516989 -0.053684 0.025284 7 H -0.517647 -0.040355 0.041532 8 H -0.516949 -0.053658 0.024988 9 C 0.524678 0.030464 -0.030126 10 C 1.066291 0.347369 -0.154953 11 H -0.528601 -0.134558 0.063593 12 H -0.521851 -0.049175 0.037344 13 H -0.527465 -0.122432 0.061091 14 C 0.522284 0.034386 -0.028674 15 H -0.520703 -0.052508 0.035902 16 C 1.065927 0.348095 -0.156131 17 H -0.529430 -0.136601 0.062594 18 H -0.526495 -0.122241 0.061970 19 C 0.525308 0.106849 -0.045692 20 H -0.517437 -0.040213 0.042004 Dipole Moment: ============== Vector : 0.01627022 -0.00572384 0.00000000 Magnitude: 0.01724768 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22373208 -0.00501972 0.00000000 3.36969675 0.00000000 -6.59342883 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 34 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000355 0.000256 0.000000 2 C 0.000032 -0.000157 0.000000 3 C 0.000190 -0.000761 0.000000 4 C -0.002299 0.005103 0.000000 5 C -0.001080 0.000819 0.000000 6 H -0.000034 0.000066 0.000000 7 H 0.000014 -0.000067 0.000000 8 H 0.000080 -0.000152 0.000000 9 C -0.005066 -0.026722 0.000000 10 C 0.006484 0.007437 0.000000 11 H 0.001012 0.000352 0.000000 12 H 0.001156 0.013589 0.000000 13 H -0.000604 -0.000384 0.000000 14 C 0.000420 0.000456 0.000000 15 H -0.000020 0.000039 0.000000 16 C -0.000291 -0.000184 0.000000 17 H 0.000162 -0.000218 0.000000 18 H -0.000144 -0.000008 0.000000 19 C 0.000334 0.000502 0.000000 20 H 0.000009 0.000035 0.000000 ---------------------------------------- Energy: -5.16277365 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.734464 0.000000 2.571440 -1.447016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63439 Points in the Outer Region 13026 ---------------------------------------------------- Total 84285 Sum of Weights 98920.256008 Total nr. of points: 168570 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 134 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1713) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) ( 0.00 0.0520) ( 0.00 0.0671) ( 0.00 0.1319) ( 0.00 0.2086) ( 0.00 0.2767) ( 0.00 0.2855) ( 0.00 0.3176) ( 0.00 0.3217) ( 0.00 0.3438) CYCLE 2 d-Pmat mean: 0.10E-04 imax= 35: 0.63E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1713) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 3 d-Pmat mean: 0.19E-04 imax= 28: 0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1714) ( 2.00 -0.1596) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 4 d-Pmat mean: 0.14E-04 imax= 35: 0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1713) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 5 d-Pmat mean: 0.50E-05 imax= 35: -0.49E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1713) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 6 d-Pmat mean: 0.17E-05 imax= 25: 0.62E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 7 d-Pmat mean: 0.50E-06 imax= 20: 0.34E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 8 d-Pmat mean: 0.19E-06 imax= 5: 0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2965) ( 2.00 -0.2710) ( 2.00 -0.2639) ( 2.00 -0.2475) ( 2.00 -0.2416) ( 2.00 -0.2186) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) ( 0.00 0.0520) ( 0.00 0.0671) ( 0.00 0.1319) ( 0.00 0.2086) ( 0.00 0.2767) ( 0.00 0.2855) ( 0.00 0.3176) ( 0.00 0.3217) ( 0.00 0.3438) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491431567 Orthogonalized Fragments: 0.00058790292210 SCF: 0.00019196872903 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0773 -0.0058 -0.0772 0.0794 0.0786 0.0794 -0.0758 -0.1543 0.0762 0.0753 0.0805 -0.0774 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027841 -0.185566 0.028387 2 C 0.525325 0.101491 -0.025526 3 C 0.525815 0.107335 -0.045689 4 C -0.027930 -0.185936 0.027624 5 C 0.525408 0.101270 -0.024762 6 H -0.516796 -0.053564 0.025353 7 H -0.517264 -0.040142 0.042378 8 H -0.516844 -0.053605 0.025651 9 C 0.519723 0.038095 -0.027137 10 C 1.065675 0.348995 -0.157067 11 H -0.530183 -0.138565 0.061590 12 H -0.519365 -0.055718 0.034421 13 H -0.525411 -0.121943 0.062899 14 C 0.522319 0.034440 -0.028628 15 H -0.520609 -0.052437 0.035936 16 C 1.066024 0.348191 -0.155928 17 H -0.529375 -0.136538 0.062608 18 H -0.526401 -0.122150 0.062017 19 C 0.525220 0.106652 -0.046007 20 H -0.517492 -0.040302 0.041880 Dipole Moment: ============== Vector : -0.01647371 0.00612341 0.00000000 Magnitude: 0.01757497 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20693447 0.00697504 0.00000000 3.35746188 0.00000000 -6.56439635 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 35 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000319 0.000222 0.000000 2 C -0.000230 -0.000260 0.000000 3 C -0.000583 0.000084 0.000000 4 C 0.003094 -0.005587 0.000000 5 C 0.001318 -0.000445 0.000000 6 H -0.000102 0.000120 0.000000 7 H -0.000134 0.000036 0.000000 8 H 0.000062 -0.000028 0.000000 9 C 0.004128 0.025038 0.000000 10 C -0.005992 -0.007017 0.000000 11 H -0.001355 0.000062 0.000000 12 H -0.000997 -0.012882 0.000000 13 H 0.000886 0.000410 0.000000 14 C 0.000392 0.000439 0.000000 15 H -0.000028 0.000044 0.000000 16 C -0.000280 -0.000155 0.000000 17 H 0.000169 -0.000205 0.000000 18 H -0.000137 -0.000012 0.000000 19 C 0.000006 0.000131 0.000000 20 H 0.000102 0.000006 0.000000 ---------------------------------------- Energy: -5.16279568 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 -0.018897 2.571440 -1.457016 -0.010000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 139147 Points in the Outer Region 30153 ---------------------------------------------------- Total 184440 Sum of Weights 102716.564066 Total nr. of points: 184440 Nr. of blocks: 1441 Block length: 128 Nr. of dummy points: 8 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.11E-04 imax= 35: 0.82E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.49E-04 imax= 35: -0.58E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.50E-04 imax= 35: 0.63E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.10E-04 imax= 35: -0.57E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.38E-05 imax= 15: -0.21E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.12E-05 imax= 50: -0.54E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.54E-06 imax= 45: -0.46E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.23E-06 imax= 45: 0.26E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.54E-07 imax= 45: -0.34E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491445493 Orthogonalized Fragments: 0.00058774448776 SCF: 0.00019259563561 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027922 -0.185724 0.032179 2 C 0.525281 0.092567 -0.016998 3 C 0.525261 0.133080 -0.097476 4 C -0.027928 -0.139670 0.018456 5 C 0.525278 0.119432 -0.035979 6 H -0.516904 -0.053524 0.024327 7 H -0.517469 -0.039491 0.074590 8 H -0.516906 -0.065970 0.031761 9 C 0.522303 -0.090594 0.098841 10 C 1.065974 0.001302 -0.241570 11 H -0.529410 0.034054 0.068309 12 H -0.520652 0.036607 -0.024050 13 H -0.526454 0.023345 0.092530 14 C 0.522309 0.035999 -0.030416 15 H -0.520668 -0.052024 0.036204 16 C 1.065973 0.348436 -0.156390 17 H -0.529408 -0.136393 0.062627 18 H -0.526455 -0.122151 0.062097 19 C 0.525266 0.102409 -0.040889 20 H -0.517469 -0.041689 0.041844 Dipole Moment: ============== Vector : 0.00008766 0.00007179 0.00385365 Magnitude: 0.00385532 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21403408 0.00096643 0.00837605 3.36399759 -0.01201775 -6.57803167 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 36 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000359 0.000224 -0.000049 2 C -0.000114 -0.000200 -0.000312 3 C -0.000231 -0.000363 -0.000137 4 C 0.000345 -0.000235 0.001996 5 C 0.000113 0.000205 -0.000134 6 H -0.000056 0.000090 0.000030 7 H -0.000068 -0.000013 0.000142 8 H 0.000064 -0.000089 0.000144 9 C -0.000443 -0.000425 -0.004465 10 C 0.000361 0.000186 0.001692 11 H -0.000163 0.000215 -0.000114 12 H 0.000018 -0.000080 0.001462 13 H 0.000132 0.000014 -0.000143 14 C 0.000420 0.000447 0.000038 15 H -0.000024 0.000042 0.000019 16 C -0.000309 -0.000177 0.000017 17 H 0.000163 -0.000213 0.000019 18 H -0.000139 -0.000010 0.000020 19 C 0.000223 0.000365 -0.000239 20 H 0.000069 0.000017 0.000012 ---------------------------------------- Energy: -5.16288366 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.018897 2.571440 -1.457016 0.010000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 139147 Points in the Outer Region 30153 ---------------------------------------------------- Total 184440 Sum of Weights 102716.564066 Total nr. of points: 184440 Nr. of blocks: 1441 Block length: 128 Nr. of dummy points: 8 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.47E-05 imax= 45: -0.31E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.14E-04 imax= 45: 0.16E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.15E-04 imax= 45: -0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.39E-05 imax= 50: -0.18E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.12E-05 imax= 50: 0.87E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.48E-06 imax= 50: -0.28E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.15E-06 imax= 35: 0.85E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491445448 Orthogonalized Fragments: 0.00058774463132 SCF: 0.00019259545724 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027921 -0.185323 0.032177 2 C 0.525282 0.095001 -0.017189 3 C 0.525262 0.133804 -0.097419 4 C -0.027927 -0.139407 0.018428 5 C 0.525282 0.119971 -0.036126 6 H -0.516905 -0.054989 0.024351 7 H -0.517469 -0.039330 0.074602 8 H -0.516907 -0.066050 0.031813 9 C 0.522300 -0.091592 0.099045 10 C 1.065977 0.001205 -0.241669 11 H -0.529408 0.034014 0.068296 12 H -0.520652 0.036427 -0.024115 13 H -0.526453 0.023345 0.092556 14 C 0.522310 0.035352 -0.030351 15 H -0.520668 -0.052166 0.036146 16 C 1.065974 0.348301 -0.156389 17 H -0.529408 -0.136492 0.062669 18 H -0.526455 -0.122173 0.062081 19 C 0.525261 0.100704 -0.040718 20 H -0.517475 -0.040601 0.041812 Dipole Moment: ============== Vector : 0.00016378 -0.00003361 -0.00389491 Magnitude: 0.00389850 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21442693 0.00091204 -0.00827831 3.36370829 0.01197508 -6.57813522 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 37 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000371 0.000215 -0.000087 2 C -0.000114 -0.000197 0.000153 3 C -0.000228 -0.000363 0.000098 4 C 0.000344 -0.000235 -0.002094 5 C 0.000113 0.000203 0.000022 6 H -0.000056 0.000091 0.000033 7 H -0.000068 -0.000013 -0.000104 8 H 0.000064 -0.000090 -0.000103 9 C -0.000439 -0.000416 0.004439 10 C 0.000351 0.000195 -0.001652 11 H -0.000164 0.000214 0.000154 12 H 0.000018 -0.000081 -0.001429 13 H 0.000132 0.000014 0.000189 14 C 0.000421 0.000447 -0.000032 15 H -0.000024 0.000042 0.000016 16 C -0.000309 -0.000177 0.000019 17 H 0.000163 -0.000214 0.000020 18 H -0.000139 -0.000011 0.000016 19 C 0.000237 0.000360 0.000300 20 H 0.000068 0.000016 0.000040 ---------------------------------------- Energy: -5.16288367 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.208612 -1.757886 0.000000 3.814633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63531 Points in the Outer Region 13026 ---------------------------------------------------- Total 84377 Sum of Weights 98920.256010 Total nr. of points: 168754 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 206 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2990) ( 2.00 -0.2969) ( 2.00 -0.2712) ( 2.00 -0.2643) ( 2.00 -0.2471) ( 2.00 -0.2423) ( 2.00 -0.2192) ( 2.00 -0.1724) ( 2.00 -0.1597) ( 2.00 -0.1230) ( 0.00 0.0055) ( 0.00 0.0518) ( 0.00 0.0671) ( 0.00 0.1313) ( 0.00 0.2081) ( 0.00 0.2755) ( 0.00 0.2855) ( 0.00 0.3160) ( 0.00 0.3220) ( 0.00 0.3428) CYCLE 2 d-Pmat mean: 0.20E-03 imax= 30: -0.16E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2988) ( 2.00 -0.2969) ( 2.00 -0.2711) ( 2.00 -0.2642) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2189) ( 2.00 -0.1722) ( 2.00 -0.1596) ( 2.00 -0.1229) ( 0.00 0.0057) CYCLE 3 d-Pmat mean: 0.31E-03 imax= 56: 0.26E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2639) ( 2.00 -0.2467) ( 2.00 -0.2418) ( 2.00 -0.2185) ( 2.00 -0.1717) ( 2.00 -0.1593) ( 2.00 -0.1224) ( 0.00 0.0061) CYCLE 4 d-Pmat mean: 0.24E-03 imax= 35: 0.18E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2418) ( 2.00 -0.2185) ( 2.00 -0.1718) ( 2.00 -0.1593) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 5 d-Pmat mean: 0.72E-04 imax= 35: -0.55E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1719) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 6 d-Pmat mean: 0.36E-04 imax= 20: 0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 7 d-Pmat mean: 0.12E-04 imax= 45: 0.57E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 8 d-Pmat mean: 0.58E-05 imax= 45: -0.47E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 9 d-Pmat mean: 0.24E-05 imax= 45: 0.25E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 10 d-Pmat mean: 0.96E-06 imax= 40: 0.55E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) CYCLE 11 d-Pmat mean: 0.26E-06 imax= 10: -0.17E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) SCF CONVERGED CYCLE 12 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2985) ( 2.00 -0.2967) ( 2.00 -0.2708) ( 2.00 -0.2640) ( 2.00 -0.2467) ( 2.00 -0.2419) ( 2.00 -0.2186) ( 2.00 -0.1718) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0060) ( 0.00 0.0522) ( 0.00 0.0677) ( 0.00 0.1318) ( 0.00 0.2086) ( 0.00 0.2760) ( 0.00 0.2859) ( 0.00 0.3164) ( 0.00 0.3224) ( 0.00 0.3430) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491431412 Orthogonalized Fragments: 0.00058841406422 SCF: 0.00019198238959 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0050 -0.0777 0.0793 0.0784 0.0793 -0.0786 -0.1517 0.0765 0.0780 0.0786 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027948 -0.185710 0.028181 2 C 0.525250 0.101457 -0.025545 3 C 0.525210 0.106543 -0.045995 4 C -0.027565 -0.185941 0.028732 5 C 0.525178 0.101198 -0.025223 6 H -0.516933 -0.053656 0.025299 7 H -0.517519 -0.040359 0.041838 8 H -0.516941 -0.054115 0.025188 9 C 0.521759 0.033441 -0.030210 10 C 1.063554 0.350693 -0.155663 11 H -0.528689 -0.136091 0.062992 12 H -0.519662 -0.052618 0.037089 13 H -0.525109 -0.122483 0.061592 14 C 0.522296 0.034407 -0.028652 15 H -0.520677 -0.052489 0.035902 16 C 1.065954 0.348118 -0.156082 17 H -0.529417 -0.136583 0.062597 18 H -0.526474 -0.122218 0.061981 19 C 0.525243 0.106708 -0.045989 20 H -0.517509 -0.040302 0.041969 Dipole Moment: ============== Vector : 0.01020173 -0.00176460 -0.00000001 Magnitude: 0.01035321 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.24020535 0.00403905 0.00000000 3.35063916 0.00000001 -6.59084450 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 38 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000416 0.000302 0.000000 2 C 0.000009 -0.000297 0.000000 3 C -0.000459 -0.000501 0.000000 4 C 0.002174 -0.000357 0.000000 5 C 0.000027 0.000485 0.000000 6 H -0.000059 0.000091 0.000000 7 H -0.000060 -0.000015 0.000000 8 H 0.000086 -0.000081 0.000000 9 C 0.017192 0.006031 0.000000 10 C -0.031119 -0.002483 0.000000 11 H 0.002489 0.002024 0.000000 12 H 0.000087 -0.000194 0.000000 13 H 0.009607 -0.005411 0.000000 14 C 0.000469 0.000447 0.000000 15 H -0.000021 0.000044 0.000000 16 C -0.000307 -0.000183 0.000000 17 H 0.000166 -0.000210 0.000000 18 H -0.000139 -0.000006 0.000000 19 C 0.000232 0.000290 0.000000 20 H 0.000040 0.000025 0.000000 ---------------------------------------- Energy: -5.16275984 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.246406 -1.757886 0.000000 3.834633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63531 Points in the Outer Region 13028 ---------------------------------------------------- Total 84379 Sum of Weights 98975.879069 Total nr. of points: 168758 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 202 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) ( 0.00 0.0520) ( 0.00 0.0658) ( 0.00 0.1305) ( 0.00 0.2082) ( 0.00 0.2773) ( 0.00 0.2879) ( 0.00 0.3170) ( 0.00 0.3247) ( 0.00 0.3435) CYCLE 2 d-Pmat mean: 0.58E-05 imax= 50: 0.37E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) CYCLE 3 d-Pmat mean: 0.15E-04 imax= 34: -0.10E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) CYCLE 4 d-Pmat mean: 0.85E-05 imax= 50: 0.71E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) CYCLE 5 d-Pmat mean: 0.25E-05 imax= 15: 0.14E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) CYCLE 6 d-Pmat mean: 0.10E-05 imax= 45: -0.57E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) CYCLE 7 d-Pmat mean: 0.31E-06 imax= 45: 0.23E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) CYCLE 8 d-Pmat mean: 0.13E-06 imax= 45: -0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2982) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2653) ( 2.00 -0.2472) ( 2.00 -0.2421) ( 2.00 -0.2176) ( 2.00 -0.1703) ( 2.00 -0.1595) ( 2.00 -0.1219) ( 0.00 0.0050) ( 0.00 0.0520) ( 0.00 0.0658) ( 0.00 0.1305) ( 0.00 0.2082) ( 0.00 0.2773) ( 0.00 0.2879) ( 0.00 0.3170) ( 0.00 0.3247) ( 0.00 0.3435) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491429013 Orthogonalized Fragments: 0.00058704810794 SCF: 0.00019319232128 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0059 -0.0774 0.0794 0.0785 0.0794 -0.0764 -0.1557 0.0768 0.0768 0.0813 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027919 -0.185613 0.028342 2 C 0.525266 0.101495 -0.025463 3 C 0.525324 0.106977 -0.045705 4 C -0.028302 -0.185289 0.027876 5 C 0.525349 0.101782 -0.025750 6 H -0.516853 -0.053593 0.025339 7 H -0.517398 -0.040137 0.042042 8 H -0.516851 -0.053132 0.025382 9 C 0.522797 0.034792 -0.027224 10 C 1.068177 0.346116 -0.156517 11 H -0.529996 -0.137175 0.062354 12 H -0.521613 -0.052170 0.034833 13 H -0.527688 -0.122024 0.062382 14 C 0.522307 0.034419 -0.028650 15 H -0.520633 -0.052454 0.035938 16 C 1.065997 0.348169 -0.155977 17 H -0.529387 -0.136555 0.062605 18 H -0.526422 -0.122173 0.062006 19 C 0.525281 0.106790 -0.045724 20 H -0.517435 -0.040224 0.041909 Dipole Moment: ============== Vector : -0.01066610 0.00168517 0.00000000 Magnitude: 0.01079840 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.18823433 -0.00210529 0.00000000 3.37833150 0.00000000 -6.56656583 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 39 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000250 0.000182 0.000000 2 C -0.000207 -0.000112 0.000000 3 C 0.000080 -0.000166 0.000000 4 C -0.001453 -0.000090 0.000000 5 C 0.000214 -0.000142 0.000000 6 H -0.000075 0.000098 0.000000 7 H -0.000054 -0.000013 0.000000 8 H 0.000062 -0.000097 0.000000 9 C -0.017138 -0.006463 0.000000 10 C 0.031098 0.001938 0.000000 11 H -0.002768 -0.001509 0.000000 12 H -0.000020 0.000125 0.000000 13 H -0.009660 0.005811 0.000000 14 C 0.000342 0.000454 0.000000 15 H -0.000025 0.000042 0.000000 16 C -0.000262 -0.000153 0.000000 17 H 0.000167 -0.000210 0.000000 18 H -0.000140 -0.000012 0.000000 19 C 0.000035 0.000295 0.000000 20 H 0.000055 0.000020 0.000000 ---------------------------------------- Energy: -5.16275657 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.776783 0.000000 3.824633 -0.940233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63531 Points in the Outer Region 13026 ---------------------------------------------------- Total 84377 Sum of Weights 98960.280251 Total nr. of points: 168754 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 206 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2985) ( 2.00 -0.2963) ( 2.00 -0.2708) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2418) ( 2.00 -0.2184) ( 2.00 -0.1716) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0056) ( 0.00 0.0522) ( 0.00 0.0670) ( 0.00 0.1313) ( 0.00 0.2085) ( 0.00 0.2765) ( 0.00 0.2860) ( 0.00 0.3167) ( 0.00 0.3228) ( 0.00 0.3425) CYCLE 2 d-Pmat mean: 0.11E-03 imax= 54: 0.81E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2985) ( 2.00 -0.2963) ( 2.00 -0.2708) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2418) ( 2.00 -0.2184) ( 2.00 -0.1715) ( 2.00 -0.1594) ( 2.00 -0.1225) ( 0.00 0.0056) CYCLE 3 d-Pmat mean: 0.24E-03 imax= 54: 0.21E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 4 d-Pmat mean: 0.17E-03 imax= 35: 0.12E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2708) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 5 d-Pmat mean: 0.53E-04 imax= 35: -0.44E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 6 d-Pmat mean: 0.20E-04 imax= 25: -0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 7 d-Pmat mean: 0.35E-05 imax= 10: -0.26E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 8 d-Pmat mean: 0.15E-05 imax= 45: -0.92E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 9 d-Pmat mean: 0.43E-06 imax= 40: -0.30E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) CYCLE 10 d-Pmat mean: 0.18E-06 imax= 45: -0.12E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2984) ( 2.00 -0.2963) ( 2.00 -0.2709) ( 2.00 -0.2642) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 2.00 -0.2183) ( 2.00 -0.1714) ( 2.00 -0.1595) ( 2.00 -0.1224) ( 0.00 0.0056) ( 0.00 0.0521) ( 0.00 0.0671) ( 0.00 0.1314) ( 0.00 0.2084) ( 0.00 0.2766) ( 0.00 0.2861) ( 0.00 0.3167) ( 0.00 0.3228) ( 0.00 0.3423) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491444514 Orthogonalized Fragments: 0.00058792907649 SCF: 0.00019227653445 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0775 -0.0052 -0.0775 0.0794 0.0786 0.0794 -0.0780 -0.1530 0.0747 0.0772 0.0811 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027903 -0.185648 0.028295 2 C 0.525270 0.101472 -0.025526 3 C 0.525446 0.106868 -0.045679 4 C -0.027348 -0.184983 0.028530 5 C 0.525259 0.101586 -0.026170 6 H -0.516845 -0.053590 0.025355 7 H -0.517339 -0.040305 0.042049 8 H -0.516769 -0.053130 0.026101 9 C 0.522235 0.032819 -0.027310 10 C 1.064540 0.350351 -0.158059 11 H -0.528194 -0.136787 0.061755 12 H -0.521199 -0.053663 0.034893 13 H -0.526880 -0.122951 0.063700 14 C 0.522307 0.034424 -0.028647 15 H -0.520636 -0.052460 0.035928 16 C 1.066001 0.348163 -0.155985 17 H -0.529384 -0.136549 0.062612 18 H -0.526423 -0.122171 0.062007 19 C 0.525285 0.106774 -0.045836 20 H -0.517424 -0.040222 0.041988 Dipole Moment: ============== Vector : -0.00632178 0.00252632 0.00000000 Magnitude: 0.00680788 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22730795 -0.00550707 0.00000000 3.35179411 0.00000000 -6.57910207 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 40 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000397 0.000232 0.000000 2 C -0.000113 -0.000268 0.000000 3 C -0.000369 -0.000240 0.000000 4 C -0.000004 -0.000949 0.000000 5 C 0.000006 0.000367 0.000000 6 H -0.000085 0.000096 0.000000 7 H -0.000076 -0.000021 0.000000 8 H -0.000008 -0.000070 0.000000 9 C 0.005054 0.006746 0.000000 10 C -0.001777 -0.026327 0.000000 11 H 0.001469 0.013311 0.000000 12 H 0.001283 0.000174 0.000000 13 H -0.005478 0.006527 0.000000 14 C 0.000430 0.000431 0.000000 15 H -0.000029 0.000037 0.000000 16 C -0.000308 -0.000176 0.000000 17 H 0.000162 -0.000213 0.000000 18 H -0.000144 -0.000017 0.000000 19 C 0.000314 0.000346 0.000000 20 H 0.000069 0.000015 0.000000 ---------------------------------------- Energy: -5.16278482 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.738988 0.000000 3.824633 -0.920233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63531 Points in the Outer Region 13028 ---------------------------------------------------- Total 84379 Sum of Weights 98989.434104 Total nr. of points: 168758 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 202 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) ( 0.00 0.0522) ( 0.00 0.0663) ( 0.00 0.1309) ( 0.00 0.2084) ( 0.00 0.2769) ( 0.00 0.2876) ( 0.00 0.3168) ( 0.00 0.3238) ( 0.00 0.3440) CYCLE 2 d-Pmat mean: 0.74E-05 imax= 50: 0.62E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.12E-04 imax= 15: -0.59E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.77E-05 imax= 35: -0.69E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.48E-05 imax= 35: 0.39E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.13E-05 imax= 30: 0.66E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.38E-06 imax= 25: 0.23E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2983) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2983) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2651) ( 2.00 -0.2466) ( 2.00 -0.2421) ( 2.00 -0.2179) ( 2.00 -0.1707) ( 2.00 -0.1594) ( 2.00 -0.1220) ( 0.00 0.0054) ( 0.00 0.0522) ( 0.00 0.0663) ( 0.00 0.1309) ( 0.00 0.2084) ( 0.00 0.2769) ( 0.00 0.2876) ( 0.00 0.3168) ( 0.00 0.3238) ( 0.00 0.3440) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491415032 Orthogonalized Fragments: 0.00058742635719 SCF: 0.00019290285854 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0777 -0.0057 -0.0776 0.0793 0.0784 0.0793 -0.0769 -0.1545 0.0785 0.0776 0.0789 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027979 -0.185685 0.028206 2 C 0.525240 0.101477 -0.025492 3 C 0.525084 0.106669 -0.046051 4 C -0.028526 -0.186107 0.028147 5 C 0.525252 0.101425 -0.024805 6 H -0.516938 -0.053658 0.025283 7 H -0.517571 -0.040175 0.041812 8 H -0.517007 -0.054102 0.024412 9 C 0.522403 0.034615 -0.030083 10 C 1.067116 0.347313 -0.154285 11 H -0.530521 -0.136864 0.063581 12 H -0.520084 -0.050936 0.037093 13 H -0.525914 -0.121666 0.060343 14 C 0.522294 0.034398 -0.028657 15 H -0.520676 -0.052486 0.035909 16 C 1.065946 0.348118 -0.156082 17 H -0.529420 -0.136589 0.062591 18 H -0.526473 -0.122221 0.061980 19 C 0.525249 0.106742 -0.045824 20 H -0.517476 -0.040267 0.041921 Dipole Moment: ============== Vector : 0.00572198 -0.00275326 0.00000000 Magnitude: 0.00634992 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.19893208 0.00492574 0.00000000 3.37939805 0.00000000 -6.57833013 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 41 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000293 0.000237 0.000000 2 C -0.000099 -0.000171 0.000000 3 C -0.000050 -0.000475 0.000000 4 C 0.000693 0.000469 0.000000 5 C 0.000203 0.000099 0.000000 6 H -0.000057 0.000080 0.000000 7 H -0.000058 -0.000019 0.000000 8 H 0.000139 -0.000111 0.000000 9 C -0.005789 -0.007712 0.000000 10 C 0.002649 0.027454 0.000000 11 H -0.001967 -0.013652 0.000000 12 H -0.001215 -0.000240 0.000000 13 H 0.005533 -0.006472 0.000000 14 C 0.000374 0.000464 0.000000 15 H -0.000024 0.000038 0.000000 16 C -0.000275 -0.000173 0.000000 17 H 0.000162 -0.000218 0.000000 18 H -0.000143 -0.000011 0.000000 19 C 0.000148 0.000393 0.000000 20 H 0.000070 0.000018 0.000000 ---------------------------------------- Energy: -5.16277360 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 -0.018897 3.824633 -0.930233 -0.010000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 142047 Points in the Outer Region 31067 ---------------------------------------------------- Total 188254 Sum of Weights 102554.535262 Total nr. of points: 188254 Nr. of blocks: 1471 Block length: 128 Nr. of dummy points: 34 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.14E-04 imax= 35: -0.19E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.94E-04 imax= 35: 0.12E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.95E-04 imax= 35: -0.13E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.57E-05 imax= 50: 0.27E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.26E-05 imax= 50: -0.18E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.16E-05 imax= 45: -0.69E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.85E-06 imax= 45: 0.72E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.39E-06 imax= 45: -0.35E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.13E-06 imax= 45: 0.79E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491446886 Orthogonalized Fragments: 0.00058774696082 SCF: 0.00019259283736 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0785 0.0793 -0.0774 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027916 -0.185746 0.029859 2 C 0.525270 0.102218 -0.023383 3 C 0.525276 0.113708 -0.038736 4 C -0.027931 -0.138750 0.060098 5 C 0.525277 0.103261 -0.049165 6 H -0.516907 -0.053381 0.024726 7 H -0.517468 -0.028478 0.049754 8 H -0.516903 -0.060535 0.053587 9 C 0.522313 -0.027679 -0.351094 10 C 1.065954 -0.218314 0.308508 11 H -0.529405 0.115095 -0.082036 12 H -0.520671 0.036905 0.112935 13 H -0.526449 0.100801 -0.070960 14 C 0.522315 0.034695 -0.028667 15 H -0.520667 -0.052413 0.036066 16 C 1.065974 0.348194 -0.156090 17 H -0.529406 -0.136547 0.062616 18 H -0.526453 -0.122191 0.061990 19 C 0.525266 0.108876 -0.039288 20 H -0.517468 -0.039721 0.039280 Dipole Moment: ============== Vector : -0.00059180 0.00007781 0.00980973 Magnitude: 0.00982787 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21216679 0.00077536 0.04833169 3.36519802 -0.00794345 -6.57736481 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 42 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000372 0.000254 -0.000040 2 C -0.000107 -0.000208 0.000059 3 C -0.000229 -0.000360 -0.000022 4 C 0.000357 -0.000226 -0.000131 5 C 0.000117 0.000209 0.000018 6 H -0.000064 0.000093 0.000021 7 H -0.000070 -0.000010 0.000012 8 H 0.000061 -0.000087 0.000010 9 C -0.000411 -0.000467 0.001562 10 C 0.000266 0.000111 -0.003744 11 H -0.000155 0.000254 0.001260 12 H 0.000026 -0.000030 -0.000160 13 H 0.000177 -0.000007 0.001143 14 C 0.000433 0.000442 -0.000063 15 H -0.000025 0.000042 0.000009 16 C -0.000308 -0.000179 -0.000011 17 H 0.000163 -0.000212 0.000009 18 H -0.000140 -0.000009 0.000010 19 C 0.000212 0.000373 0.000048 20 H 0.000068 0.000018 0.000010 ---------------------------------------- Energy: -5.16288392 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.018897 3.824633 -0.930233 0.010000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 142047 Points in the Outer Region 31067 ---------------------------------------------------- Total 188254 Sum of Weights 102554.535262 Total nr. of points: 188254 Nr. of blocks: 1471 Block length: 128 Nr. of dummy points: 34 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.94E-05 imax= 35: -0.78E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.24E-04 imax= 35: 0.19E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.25E-04 imax= 35: -0.24E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.46E-05 imax= 20: -0.21E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.12E-05 imax= 20: 0.80E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.49E-06 imax= 5: 0.32E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.18E-06 imax= 15: 0.93E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491446891 Orthogonalized Fragments: 0.00058774715058 SCF: 0.00019259291618 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0785 0.0793 -0.0774 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027917 -0.184664 0.029849 2 C 0.525270 0.102489 -0.023412 3 C 0.525275 0.114281 -0.038771 4 C -0.027932 -0.139559 0.060124 5 C 0.525277 0.102421 -0.049235 6 H -0.516907 -0.053415 0.024781 7 H -0.517467 -0.028413 0.049756 8 H -0.516903 -0.060665 0.053547 9 C 0.522313 -0.026914 -0.351548 10 C 1.065949 -0.217994 0.309155 11 H -0.529399 0.114930 -0.082216 12 H -0.520671 0.036371 0.113060 13 H -0.526449 0.100695 -0.071133 14 C 0.522315 0.033961 -0.028690 15 H -0.520667 -0.052562 0.036029 16 C 1.065974 0.348041 -0.156085 17 H -0.529406 -0.136624 0.062610 18 H -0.526453 -0.122218 0.061989 19 C 0.525266 0.108494 -0.039088 20 H -0.517469 -0.038654 0.039277 Dipole Moment: ============== Vector : -0.00056005 0.00009021 -0.00978401 Magnitude: 0.00980044 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21225159 0.00087226 -0.04818343 3.36515070 0.00787507 -6.57740229 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 43 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000370 0.000256 -0.000055 2 C -0.000107 -0.000211 0.000053 3 C -0.000231 -0.000361 0.000092 4 C 0.000357 -0.000226 0.000202 5 C 0.000119 0.000207 0.000058 6 H -0.000064 0.000093 0.000013 7 H -0.000070 -0.000011 0.000017 8 H 0.000062 -0.000087 0.000020 9 C -0.000411 -0.000468 -0.001751 10 C 0.000268 0.000112 0.003525 11 H -0.000152 0.000265 -0.001236 12 H 0.000025 -0.000031 0.000180 13 H 0.000176 -0.000007 -0.001121 14 C 0.000432 0.000442 -0.000058 15 H -0.000025 0.000041 0.000010 16 C -0.000308 -0.000180 -0.000008 17 H 0.000162 -0.000213 0.000010 18 H -0.000141 -0.000010 0.000010 19 C 0.000209 0.000372 0.000025 20 H 0.000068 0.000018 0.000014 ---------------------------------------- Energy: -5.16288397 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.563105 0.291829 0.000000 4.002223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63519 Points in the Outer Region 13034 ---------------------------------------------------- Total 84373 Sum of Weights 98943.734771 Total nr. of points: 168746 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 214 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2977) ( 2.00 -0.2971) ( 2.00 -0.2706) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2178) ( 2.00 -0.1709) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0056) ( 0.00 0.0523) ( 0.00 0.0669) ( 0.00 0.1314) ( 0.00 0.2086) ( 0.00 0.2770) ( 0.00 0.2873) ( 0.00 0.3170) ( 0.00 0.3239) ( 0.00 0.3434) CYCLE 2 d-Pmat mean: 0.11E-03 imax= 35: -0.12E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 3 d-Pmat mean: 0.10E-03 imax= 34: 0.67E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.77E-04 imax= 35: -0.55E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.38E-04 imax= 15: -0.26E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.14E-04 imax= 5: 0.59E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.34E-05 imax= 45: -0.20E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.89E-06 imax= 45: 0.83E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.35E-06 imax= 45: -0.30E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.14E-06 imax= 45: 0.81E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2871) ( 0.00 0.3168) ( 0.00 0.3238) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491458217 Orthogonalized Fragments: 0.00058770515433 SCF: 0.00019263031479 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0055 -0.0776 0.0794 0.0785 0.0793 -0.0773 -0.1542 0.0769 0.0772 0.0803 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027932 -0.185658 0.028265 2 C 0.525263 0.101482 -0.025487 3 C 0.525289 0.106783 -0.045740 4 C -0.027967 -0.185550 0.028100 5 C 0.525210 0.101514 -0.025965 6 H -0.516886 -0.053619 0.025323 7 H -0.517432 -0.040241 0.041931 8 H -0.516956 -0.053109 0.025970 9 C 0.522001 0.034605 -0.028825 10 C 1.066129 0.349359 -0.153974 11 H -0.529731 -0.138512 0.060904 12 H -0.521017 -0.052769 0.035567 13 H -0.525594 -0.122204 0.061891 14 C 0.522302 0.034413 -0.028651 15 H -0.520654 -0.052473 0.035918 16 C 1.065981 0.348147 -0.156021 17 H -0.529400 -0.136567 0.062602 18 H -0.526444 -0.122192 0.061996 19 C 0.525284 0.106822 -0.045727 20 H -0.517448 -0.040233 0.041923 Dipole Moment: ============== Vector : -0.00339280 -0.00036604 0.00000002 Magnitude: 0.00341249 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.19957563 -0.01290937 0.00000010 3.37199654 -0.00000002 -6.57157217 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 44 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000339 0.000237 0.000000 2 C -0.000100 -0.000222 0.000000 3 C -0.000216 -0.000354 0.000000 4 C 0.000261 -0.000260 0.000000 5 C 0.000145 0.000246 0.000000 6 H -0.000069 0.000090 0.000000 7 H -0.000070 -0.000019 0.000000 8 H 0.000101 -0.000131 0.000000 9 C -0.000467 0.000744 0.000000 10 C 0.002888 0.001853 0.000000 11 H -0.002559 -0.001724 0.000000 12 H 0.000188 -0.000018 0.000000 13 H -0.000145 -0.000885 0.000000 14 C 0.000403 0.000442 0.000000 15 H -0.000026 0.000039 0.000000 16 C -0.000288 -0.000172 0.000000 17 H 0.000164 -0.000213 0.000000 18 H -0.000142 -0.000013 0.000000 19 C 0.000204 0.000342 0.000000 20 H 0.000067 0.000017 0.000000 ---------------------------------------- Energy: -5.16290181 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.600900 0.291829 0.000000 4.022223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63519 Points in the Outer Region 13026 ---------------------------------------------------- Total 84365 Sum of Weights 98932.138716 Total nr. of points: 168730 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 230 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2767) ( 0.00 0.2868) ( 0.00 0.3168) ( 0.00 0.3231) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.72E-05 imax= 50: 0.34E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.70E-05 imax= 35: -0.70E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.95E-05 imax= 35: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.53E-05 imax= 35: -0.46E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.61E-06 imax= 35: 0.35E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.26E-06 imax= 20: 0.15E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2767) ( 0.00 0.2868) ( 0.00 0.3168) ( 0.00 0.3231) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491402642 Orthogonalized Fragments: 0.00058765879710 SCF: 0.00019253565011 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0054 -0.0775 0.0793 0.0784 0.0794 -0.0776 -0.1532 0.0763 0.0776 0.0797 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027947 -0.185676 0.028237 2 C 0.525249 0.101468 -0.025523 3 C 0.525244 0.106730 -0.045943 4 C -0.027913 -0.185759 0.028425 5 C 0.525301 0.101441 -0.025041 6 H -0.516902 -0.053633 0.025313 7 H -0.517479 -0.040256 0.041961 8 H -0.516832 -0.054128 0.024660 9 C 0.522591 0.034070 -0.028528 10 C 1.065773 0.347112 -0.158028 11 H -0.529016 -0.134717 0.064278 12 H -0.520301 -0.052152 0.036285 13 H -0.527299 -0.122218 0.062073 14 C 0.522300 0.034410 -0.028653 15 H -0.520661 -0.052476 0.035917 16 C 1.065970 0.348139 -0.156041 17 H -0.529408 -0.136574 0.062599 18 H -0.526456 -0.122203 0.061989 19 C 0.525249 0.106688 -0.045950 20 H -0.517465 -0.040267 0.041971 Dipole Moment: ============== Vector : 0.00351303 0.00033461 0.00000000 Magnitude: 0.00352893 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22957276 0.01369529 0.00000000 3.35698220 0.00000000 -6.58655496 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 45 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000339 0.000235 0.000000 2 C -0.000095 -0.000219 0.000000 3 C -0.000214 -0.000354 0.000000 4 C 0.000424 -0.000212 0.000000 5 C 0.000060 0.000196 0.000000 6 H -0.000069 0.000090 0.000000 7 H -0.000064 -0.000017 0.000000 8 H 0.000037 -0.000051 0.000000 9 C -0.000342 -0.001617 0.000000 10 C -0.002359 -0.001581 0.000000 11 H 0.002266 0.002210 0.000000 12 H -0.000135 -0.000058 0.000000 13 H 0.000428 0.000917 0.000000 14 C 0.000405 0.000447 0.000000 15 H -0.000026 0.000039 0.000000 16 C -0.000285 -0.000174 0.000000 17 H 0.000163 -0.000214 0.000000 18 H -0.000143 -0.000012 0.000000 19 C 0.000223 0.000359 0.000000 20 H 0.000065 0.000019 0.000000 ---------------------------------------- Energy: -5.16290117 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.272931 0.000000 4.012223 0.144429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63519 Points in the Outer Region 13036 ---------------------------------------------------- Total 84375 Sum of Weights 99001.333916 Total nr. of points: 168750 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 210 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1595) ( 2.00 -0.1221) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0668) ( 0.00 0.1313) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2875) ( 0.00 0.3168) ( 0.00 0.3241) ( 0.00 0.3441) CYCLE 2 d-Pmat mean: 0.87E-04 imax= 54: -0.83E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2469) ( 2.00 -0.2421) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.21E-03 imax= 54: -0.18E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2709) ( 2.00 -0.2649) ( 2.00 -0.2471) ( 2.00 -0.2421) ( 2.00 -0.2182) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.14E-03 imax= 35: 0.14E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.34E-04 imax= 30: 0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.12E-04 imax= 35: 0.67E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.25E-05 imax= 5: -0.15E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 8 d-Pmat mean: 0.97E-06 imax= 25: -0.66E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 9 d-Pmat mean: 0.36E-06 imax= 45: 0.28E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 10 d-Pmat mean: 0.16E-06 imax= 45: -0.15E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2977) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0666) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2767) ( 0.00 0.2874) ( 0.00 0.3167) ( 0.00 0.3240) ( 0.00 0.3441) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491478221 Orthogonalized Fragments: 0.00058785689093 SCF: 0.00019261657746 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0055 -0.0775 0.0794 0.0785 0.0794 -0.0770 -0.1559 0.0780 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027915 -0.185640 0.028341 2 C 0.525262 0.101487 -0.025485 3 C 0.525284 0.106789 -0.045834 4 C -0.028004 -0.185518 0.028192 5 C 0.525297 0.101482 -0.025423 6 H -0.516877 -0.053611 0.025328 7 H -0.517430 -0.040226 0.041872 8 H -0.516838 -0.053620 0.025094 9 C 0.522792 0.034953 -0.027618 10 C 1.068620 0.346413 -0.156341 11 H -0.532211 -0.136944 0.062578 12 H -0.520750 -0.052160 0.035458 13 H -0.526910 -0.121267 0.061766 14 C 0.522306 0.034421 -0.028643 15 H -0.520640 -0.052460 0.035929 16 C 1.065992 0.348158 -0.155995 17 H -0.529390 -0.136556 0.062606 18 H -0.526430 -0.122179 0.062003 19 C 0.525274 0.106731 -0.045611 20 H -0.517431 -0.040252 0.041783 Dipole Moment: ============== Vector : -0.00741965 0.00146215 0.00000000 Magnitude: 0.00756235 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20191895 0.00515862 0.00000000 3.36467176 0.00000000 -6.56659071 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 46 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000343 0.000242 0.000000 2 C -0.000100 -0.000216 0.000000 3 C -0.000213 -0.000351 0.000000 4 C 0.000319 -0.000228 0.000000 5 C 0.000056 0.000201 0.000000 6 H -0.000069 0.000091 0.000000 7 H -0.000064 -0.000016 0.000000 8 H 0.000049 -0.000094 0.000000 9 C -0.000503 -0.000314 0.000000 10 C 0.002142 0.014037 0.000000 11 H -0.002210 -0.014012 0.000000 12 H 0.000051 -0.000065 0.000000 13 H 0.000517 0.000276 0.000000 14 C 0.000404 0.000444 0.000000 15 H -0.000026 0.000040 0.000000 16 C -0.000293 -0.000170 0.000000 17 H 0.000164 -0.000211 0.000000 18 H -0.000141 -0.000013 0.000000 19 C 0.000199 0.000340 0.000000 20 H 0.000061 0.000019 0.000000 ---------------------------------------- Energy: -5.16284672 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.310726 0.000000 4.012223 0.164429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63519 Points in the Outer Region 13026 ---------------------------------------------------- Total 84365 Sum of Weights 98932.138716 Total nr. of points: 168730 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 230 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1313) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2864) ( 0.00 0.3168) ( 0.00 0.3227) ( 0.00 0.3413) CYCLE 2 d-Pmat mean: 0.13E-04 imax= 35: 0.99E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 3 d-Pmat mean: 0.18E-04 imax= 54: -0.15E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 4 d-Pmat mean: 0.14E-04 imax= 35: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 5 d-Pmat mean: 0.67E-05 imax= 35: -0.34E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 6 d-Pmat mean: 0.50E-08 imax= 58: -0.46E-07 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 7 d-Pmat mean: 0.25E-05 imax= 58: 0.49E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 8 d-Pmat mean: 0.25E-05 imax= 45: 0.13E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 9 d-Pmat mean: 0.16E-05 imax= 45: -0.12E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 10 d-Pmat mean: 0.62E-06 imax= 35: 0.30E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 11 d-Pmat mean: 0.19E-06 imax= 58: -0.13E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 12 d-Pmat mean: 0.95E-07 imax= 58: -0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 13 d-Pmat mean: 0.71E-07 imax= 58: -0.13E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 14 d-Pmat mean: 0.18E-06 imax= 58: -0.39E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 15 d-Pmat mean: 0.36E-07 imax= 45: 0.20E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) SCF CONVERGED CYCLE 16 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0056) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2864) ( 0.00 0.3168) ( 0.00 0.3227) ( 0.00 0.3412) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491384444 Orthogonalized Fragments: 0.00058750370570 SCF: 0.00019254945574 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0054 -0.0776 0.0793 0.0784 0.0793 -0.0780 -0.1516 0.0752 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027962 -0.185691 0.028164 2 C 0.525251 0.101464 -0.025529 3 C 0.525249 0.106739 -0.045874 4 C -0.027873 -0.185667 0.028423 5 C 0.525219 0.101509 -0.025555 6 H -0.516909 -0.053638 0.025308 7 H -0.517480 -0.040260 0.042006 8 H -0.516943 -0.053619 0.025458 9 C 0.521821 0.032998 -0.029776 10 C 1.063174 0.350740 -0.155852 11 H -0.526478 -0.136521 0.062716 12 H -0.520557 -0.052567 0.036468 13 H -0.525981 -0.123262 0.062235 14 C 0.522297 0.034402 -0.028660 15 H -0.520672 -0.052486 0.035908 16 C 1.065973 0.348140 -0.156057 17 H -0.529440 -0.136602 0.062578 18 H -0.526465 -0.122214 0.061985 19 C 0.525257 0.106780 -0.046066 20 H -0.517481 -0.040247 0.042117 Dipole Moment: ============== Vector : 0.00715875 -0.00158749 0.00000000 Magnitude: 0.00733266 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.22546147 -0.00544143 0.00000000 3.36561570 0.00000000 -6.59107717 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 47 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000338 0.000231 0.000000 2 C -0.000102 -0.000229 0.000000 3 C -0.000215 -0.000362 0.000000 4 C 0.000368 -0.000248 0.000000 5 C 0.000156 0.000235 0.000000 6 H -0.000068 0.000088 0.000000 7 H -0.000069 -0.000021 0.000000 8 H 0.000088 -0.000088 0.000000 9 C -0.000314 -0.000591 0.000000 10 C -0.001407 -0.012950 0.000000 11 H 0.001726 0.013710 0.000000 12 H -0.000002 -0.000014 0.000000 13 H -0.000234 -0.000250 0.000000 14 C 0.000402 0.000450 0.000000 15 H -0.000026 0.000036 0.000000 16 C -0.000284 -0.000181 0.000000 17 H 0.000179 -0.000174 0.000000 18 H -0.000144 -0.000012 0.000000 19 C 0.000216 0.000357 0.000000 20 H 0.000066 0.000015 0.000000 ---------------------------------------- Energy: -5.16284135 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 -0.018897 4.012223 0.154429 -0.010000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 141441 Points in the Outer Region 37999 ---------------------------------------------------- Total 194580 Sum of Weights 100944.245255 Total nr. of points: 194580 Nr. of blocks: 1521 Block length: 128 Nr. of dummy points: 108 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.83E-05 imax= 35: -0.10E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.45E-04 imax= 35: 0.67E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.49E-04 imax= 35: -0.69E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.46E-05 imax= 15: -0.21E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.18E-05 imax= 50: -0.12E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.88E-06 imax= 5: 0.42E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.38E-06 imax= 45: 0.24E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.14E-06 imax= 45: -0.14E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.45E-07 imax= 45: 0.38E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491448209 Orthogonalized Fragments: 0.00058774771118 SCF: 0.00019259137414 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027923 -0.186270 0.031558 2 C 0.525283 0.100168 -0.024686 3 C 0.525260 0.108143 -0.048454 4 C -0.027918 -0.175135 0.074104 5 C 0.525275 0.100274 -0.051270 6 H -0.516906 -0.053927 0.025689 7 H -0.517471 -0.037830 0.056176 8 H -0.516913 -0.078607 0.072059 9 C 0.522310 0.121259 -0.411500 10 C 1.065962 -0.107308 0.376001 11 H -0.529392 0.108621 -0.116375 12 H -0.520667 -0.005025 0.125397 13 H -0.526454 -0.025170 -0.080795 14 C 0.522313 0.034655 -0.028403 15 H -0.520670 -0.052437 0.036130 16 C 1.065977 0.348196 -0.156017 17 H -0.529407 -0.136547 0.062626 18 H -0.526453 -0.122191 0.061996 19 C 0.525266 0.101312 -0.034010 20 H -0.517473 -0.042179 0.029775 Dipole Moment: ============== Vector : -0.00013738 -0.00010383 -0.00478013 Magnitude: 0.00478324 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21404042 0.00034223 -0.02214732 3.36405946 -0.00190115 -6.57809988 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 48 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000355 0.000229 -0.000094 2 C -0.000124 -0.000186 -0.000023 3 C -0.000214 -0.000383 -0.000001 4 C 0.000372 -0.000232 0.000207 5 C 0.000120 0.000168 -0.000019 6 H -0.000062 0.000094 0.000015 7 H -0.000068 -0.000013 0.000018 8 H 0.000069 -0.000096 0.000025 9 C -0.000421 -0.000446 -0.000126 10 C 0.000302 0.000119 0.001282 11 H -0.000153 0.000270 -0.000795 12 H 0.000025 -0.000035 -0.000445 13 H 0.000132 0.000025 -0.000060 14 C 0.000421 0.000451 0.000004 15 H -0.000024 0.000041 0.000018 16 C -0.000306 -0.000178 0.000028 17 H 0.000165 -0.000213 0.000016 18 H -0.000139 -0.000010 0.000018 19 C 0.000194 0.000377 -0.000088 20 H 0.000067 0.000018 0.000021 ---------------------------------------- Energy: -5.16290122 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.018897 4.012223 0.154429 0.010000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 141441 Points in the Outer Region 37999 ---------------------------------------------------- Total 194580 Sum of Weights 100944.245254 Total nr. of points: 194580 Nr. of blocks: 1521 Block length: 128 Nr. of dummy points: 108 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.74E-05 imax= 5: -0.35E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.16E-04 imax= 55: -0.72E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.17E-04 imax= 45: -0.87E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.43E-05 imax= 35: -0.25E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.15E-05 imax= 5: 0.57E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.37E-06 imax= 20: 0.34E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.14E-06 imax= 20: -0.80E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491448222 Orthogonalized Fragments: 0.00058774773742 SCF: 0.00019259163438 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027943 -0.187089 0.031745 2 C 0.525290 0.100496 -0.024711 3 C 0.525264 0.107254 -0.048296 4 C -0.027928 -0.175455 0.074002 5 C 0.525277 0.101293 -0.051377 6 H -0.516906 -0.053798 0.025664 7 H -0.517471 -0.037477 0.056139 8 H -0.516907 -0.078755 0.072049 9 C 0.522312 0.121337 -0.411592 10 C 1.065962 -0.106900 0.376034 11 H -0.529392 0.108276 -0.116271 12 H -0.520668 -0.005096 0.125447 13 H -0.526453 -0.025301 -0.080831 14 C 0.522316 0.034750 -0.028416 15 H -0.520671 -0.052460 0.036152 16 C 1.065976 0.348229 -0.156052 17 H -0.529407 -0.136528 0.062616 18 H -0.526453 -0.122185 0.061988 19 C 0.525271 0.102054 -0.034067 20 H -0.517470 -0.042644 0.029778 Dipole Moment: ============== Vector : -0.00001154 -0.00009190 0.00474570 Magnitude: 0.00474661 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21402622 0.00057075 0.02212866 3.36417334 0.00188090 -6.57819956 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 49 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000373 0.000239 0.000085 2 C -0.000126 -0.000205 0.000022 3 C -0.000215 -0.000385 -0.000014 4 C 0.000367 -0.000259 -0.000261 5 C 0.000114 0.000223 -0.000060 6 H -0.000061 0.000092 0.000004 7 H -0.000068 -0.000015 0.000002 8 H 0.000064 -0.000092 0.000015 9 C -0.000419 -0.000449 0.000141 10 C 0.000301 0.000119 -0.001227 11 H -0.000153 0.000267 0.000821 12 H 0.000026 -0.000038 0.000468 13 H 0.000132 0.000022 0.000069 14 C 0.000422 0.000450 0.000000 15 H -0.000023 0.000038 0.000007 16 C -0.000307 -0.000182 0.000016 17 H 0.000165 -0.000216 0.000005 18 H -0.000138 -0.000013 0.000005 19 C 0.000224 0.000390 -0.000104 20 H 0.000068 0.000014 0.000005 ---------------------------------------- Energy: -5.16290115 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.621327 -4.831338 0.000000 2.445501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63383 Points in the Outer Region 13026 ---------------------------------------------------- Total 84229 Sum of Weights 98930.341835 Total nr. of points: 168458 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 246 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2706) ( 2.00 -0.2645) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2180) ( 2.00 -0.1711) ( 2.00 -0.1592) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0523) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2086) ( 0.00 0.2767) ( 0.00 0.2866) ( 0.00 0.3171) ( 0.00 0.3234) ( 0.00 0.3436) CYCLE 2 d-Pmat mean: 0.15E-03 imax= 35: -0.18E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2468) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1711) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.11E-03 imax= 29: -0.52E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.82E-04 imax= 30: 0.45E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.41E-04 imax= 25: -0.20E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.15E-04 imax= 45: 0.92E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.32E-05 imax= 45: -0.27E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.12E-05 imax= 45: 0.95E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.44E-06 imax= 45: -0.26E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.17E-06 imax= 35: 0.95E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2974) ( 2.00 -0.2707) ( 2.00 -0.2645) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2766) ( 0.00 0.2866) ( 0.00 0.3170) ( 0.00 0.3233) ( 0.00 0.3435) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491396908 Orthogonalized Fragments: 0.00058763715372 SCF: 0.00019256790458 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0777 -0.0055 -0.0776 0.0793 0.0784 0.0793 -0.0770 -0.1539 0.0768 0.0772 0.0801 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027941 -0.185657 0.028233 2 C 0.525250 0.101528 -0.025569 3 C 0.525192 0.106784 -0.046459 4 C -0.028381 -0.185997 0.027761 5 C 0.525160 0.101373 -0.025495 6 H -0.516904 -0.053625 0.025333 7 H -0.517543 -0.039933 0.042813 8 H -0.516952 -0.053681 0.025392 9 C 0.522113 0.034902 -0.026966 10 C 1.066141 0.347871 -0.156332 11 H -0.528998 -0.136064 0.062671 12 H -0.520341 -0.052796 0.034678 13 H -0.526299 -0.122481 0.062037 14 C 0.522301 0.034411 -0.028648 15 H -0.520660 -0.052476 0.035916 16 C 1.065969 0.348137 -0.156043 17 H -0.529410 -0.136576 0.062595 18 H -0.526455 -0.122203 0.061990 19 C 0.525249 0.106757 -0.045822 20 H -0.517490 -0.040274 0.041916 Dipole Moment: ============== Vector : 0.00045942 0.00051822 0.00000000 Magnitude: 0.00069254 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21415009 0.01852348 -0.00000001 3.36210656 0.00000000 -6.57625666 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 50 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000346 0.000235 0.000000 2 C -0.000104 -0.000197 0.000000 3 C -0.000246 -0.000416 0.000000 4 C 0.000273 -0.001261 0.000000 5 C 0.000281 0.000204 0.000000 6 H -0.000069 0.000090 0.000000 7 H -0.000057 -0.000003 0.000000 8 H 0.000069 -0.000093 0.000000 9 C 0.001871 0.000683 0.000000 10 C 0.000336 0.001417 0.000000 11 H -0.000004 0.000237 0.000000 12 H -0.002454 -0.001290 0.000000 13 H 0.000081 0.000008 0.000000 14 C 0.000405 0.000447 0.000000 15 H -0.000026 0.000038 0.000000 16 C -0.000285 -0.000174 0.000000 17 H 0.000163 -0.000215 0.000000 18 H -0.000143 -0.000013 0.000000 19 C 0.000179 0.000291 0.000000 20 H 0.000077 0.000011 0.000000 ---------------------------------------- Energy: -5.16290068 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.659122 -4.831338 0.000000 2.465501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63383 Points in the Outer Region 13026 ---------------------------------------------------- Total 84229 Sum of Weights 98930.341835 Total nr. of points: 168458 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 246 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2769) ( 0.00 0.2873) ( 0.00 0.3166) ( 0.00 0.3236) ( 0.00 0.3431) CYCLE 2 d-Pmat mean: 0.66E-05 imax= 35: -0.42E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.84E-05 imax= 35: 0.53E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.90E-05 imax= 35: -0.13E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.52E-05 imax= 35: 0.52E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.98E-06 imax= 50: -0.87E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.35E-06 imax= 15: -0.29E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.20E-06 imax= 15: 0.14E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2971) ( 2.00 -0.2708) ( 2.00 -0.2648) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2769) ( 0.00 0.2873) ( 0.00 0.3166) ( 0.00 0.3236) ( 0.00 0.3431) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491463581 Orthogonalized Fragments: 0.00058772285948 SCF: 0.00019259790362 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0775 -0.0054 -0.0775 0.0794 0.0786 0.0794 -0.0779 -0.1535 0.0764 0.0776 0.0799 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027936 -0.185674 0.028275 2 C 0.525265 0.101424 -0.025439 3 C 0.525339 0.106728 -0.045241 4 C -0.027499 -0.185340 0.028734 5 C 0.525357 0.101576 -0.025506 6 H -0.516884 -0.053627 0.025303 7 H -0.517375 -0.040555 0.041103 8 H -0.516836 -0.053572 0.025246 9 C 0.522444 0.033933 -0.030273 10 C 1.065802 0.348418 -0.155765 11 H -0.529811 -0.137085 0.062522 12 H -0.520908 -0.052181 0.037121 13 H -0.526603 -0.121900 0.061960 14 C 0.522302 0.034414 -0.028654 15 H -0.520655 -0.052473 0.035920 16 C 1.065982 0.348149 -0.156018 17 H -0.529398 -0.136565 0.062605 18 H -0.526443 -0.122191 0.061996 19 C 0.525284 0.106751 -0.045863 20 H -0.517428 -0.040231 0.041975 Dipole Moment: ============== Vector : -0.00051600 -0.00055948 0.00000000 Magnitude: 0.00076110 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21465020 -0.01787440 0.00000000 3.36699887 0.00000000 -6.58164906 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 51 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000334 0.000236 0.000000 2 C -0.000096 -0.000222 0.000000 3 C -0.000152 -0.000270 0.000000 4 C 0.000418 0.000780 0.000000 5 C -0.000073 0.000216 0.000000 6 H -0.000070 0.000091 0.000000 7 H -0.000069 -0.000033 0.000000 8 H 0.000068 -0.000088 0.000000 9 C -0.002661 -0.001469 0.000000 10 C 0.000236 -0.001078 0.000000 11 H -0.000326 0.000187 0.000000 12 H 0.002478 0.001143 0.000000 13 H 0.000202 0.000015 0.000000 14 C 0.000405 0.000441 0.000000 15 H -0.000026 0.000039 0.000000 16 C -0.000287 -0.000170 0.000000 17 H 0.000164 -0.000212 0.000000 18 H -0.000142 -0.000012 0.000000 19 C 0.000218 0.000384 0.000000 20 H 0.000046 0.000024 0.000000 ---------------------------------------- Energy: -5.16290206 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.850235 0.000000 2.455501 -2.566634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63383 Points in the Outer Region 13026 ---------------------------------------------------- Total 84229 Sum of Weights 98930.341835 Total nr. of points: 168458 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 246 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2970) ( 2.00 -0.2710) ( 2.00 -0.2644) ( 2.00 -0.2472) ( 2.00 -0.2420) ( 2.00 -0.2183) ( 2.00 -0.1712) ( 2.00 -0.1596) ( 2.00 -0.1224) ( 0.00 0.0053) ( 0.00 0.0520) ( 0.00 0.0665) ( 0.00 0.1310) ( 0.00 0.2082) ( 0.00 0.2765) ( 0.00 0.2858) ( 0.00 0.3161) ( 0.00 0.3217) ( 0.00 0.3428) CYCLE 2 d-Pmat mean: 0.12E-03 imax= 55: 0.91E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2969) ( 2.00 -0.2709) ( 2.00 -0.2644) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2182) ( 2.00 -0.1712) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0053) CYCLE 3 d-Pmat mean: 0.25E-03 imax= 55: 0.21E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.15E-03 imax= 35: 0.68E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.45E-04 imax= 35: -0.26E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.14E-04 imax= 35: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.41E-05 imax= 35: -0.32E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.16E-05 imax= 35: 0.88E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.52E-06 imax= 35: -0.25E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.17E-06 imax= 45: -0.11E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2968) ( 2.00 -0.2708) ( 2.00 -0.2643) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0521) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2767) ( 0.00 0.2859) ( 0.00 0.3163) ( 0.00 0.3217) ( 0.00 0.3431) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491357308 Orthogonalized Fragments: 0.00058734842603 SCF: 0.00019249927479 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0775 -0.0057 -0.0776 0.0794 0.0785 0.0794 -0.0754 -0.1542 0.0766 0.0758 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027932 -0.185668 0.028249 2 C 0.525253 0.101465 -0.025580 3 C 0.525336 0.106762 -0.045856 4 C -0.027867 -0.186201 0.027698 5 C 0.525275 0.101203 -0.025278 6 H -0.516892 -0.053609 0.025370 7 H -0.517425 -0.040217 0.042068 8 H -0.516877 -0.053832 0.025520 9 C 0.519616 0.037973 -0.028931 10 C 1.065614 0.347107 -0.156726 11 H -0.529311 -0.136841 0.062743 12 H -0.517986 -0.053717 0.036664 13 H -0.526416 -0.122236 0.062073 14 C 0.522302 0.034413 -0.028656 15 H -0.520657 -0.052474 0.035920 16 C 1.065977 0.348144 -0.156031 17 H -0.529403 -0.136570 0.062602 18 H -0.526448 -0.122196 0.061993 19 C 0.525283 0.106738 -0.045808 20 H -0.517441 -0.040243 0.041966 Dipole Moment: ============== Vector : -0.00262843 0.00010116 0.00000000 Magnitude: 0.00263038 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.20048380 0.00271518 0.00000000 3.37913436 0.00000000 -6.57961816 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 52 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000338 0.000229 0.000000 2 C -0.000098 -0.000214 0.000000 3 C -0.000124 -0.000404 0.000000 4 C 0.000525 0.000156 0.000000 5 C 0.000038 0.000184 0.000000 6 H -0.000068 0.000090 0.000000 7 H -0.000083 -0.000022 0.000000 8 H 0.000069 -0.000094 0.000000 9 C 0.000719 0.012433 0.000000 10 C 0.000130 0.000387 0.000000 11 H -0.000144 0.000185 0.000000 12 H -0.001144 -0.013345 0.000000 13 H 0.000131 -0.000051 0.000000 14 C 0.000404 0.000443 0.000000 15 H -0.000025 0.000039 0.000000 16 C -0.000286 -0.000171 0.000000 17 H 0.000164 -0.000213 0.000000 18 H -0.000142 -0.000012 0.000000 19 C 0.000218 0.000363 0.000000 20 H 0.000056 0.000019 0.000000 ---------------------------------------- Energy: -5.16284501 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.812441 0.000000 2.455501 -2.546634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63383 Points in the Outer Region 13034 ---------------------------------------------------- Total 84237 Sum of Weights 98965.309558 Total nr. of points: 168474 Nr. of blocks: 1318 Block length: 128 Nr. of dummy points: 230 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0522) ( 0.00 0.0666) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2877) ( 0.00 0.3171) ( 0.00 0.3252) ( 0.00 0.3434) CYCLE 2 d-Pmat mean: 0.13E-04 imax= 35: 0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.11E-04 imax= 28: -0.71E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.97E-05 imax= 35: 0.10E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.52E-05 imax= 15: 0.28E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.15E-05 imax= 15: -0.75E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.40E-06 imax= 45: -0.33E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 8 d-Pmat mean: 0.17E-06 imax= 45: 0.14E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2981) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2650) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0666) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2877) ( 0.00 0.3171) ( 0.00 0.3252) ( 0.00 0.3434) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491504066 Orthogonalized Fragments: 0.00058802187198 SCF: 0.00019266549796 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0777 -0.0052 -0.0775 0.0794 0.0784 0.0793 -0.0796 -0.1532 0.0766 0.0790 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027939 -0.185658 0.028269 2 C 0.525273 0.101492 -0.025415 3 C 0.525192 0.106741 -0.045851 4 C -0.028000 -0.185069 0.028812 5 C 0.525247 0.101755 -0.025723 6 H -0.516900 -0.053643 0.025264 7 H -0.517514 -0.040305 0.041812 8 H -0.516911 -0.053420 0.025120 9 C 0.524825 0.030657 -0.028339 10 C 1.066349 0.349244 -0.155322 11 H -0.529488 -0.136286 0.062461 12 H -0.523197 -0.051174 0.035119 13 H -0.526475 -0.122153 0.061917 14 C 0.522301 0.034412 -0.028646 15 H -0.520655 -0.052472 0.035917 16 C 1.065976 0.348144 -0.156027 17 H -0.529401 -0.136568 0.062601 18 H -0.526449 -0.122196 0.061993 19 C 0.525249 0.106768 -0.045883 20 H -0.517485 -0.040268 0.041920 Dipole Moment: ============== Vector : 0.00266676 0.00038664 0.00000001 Magnitude: 0.00269465 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.23052216 -0.00159452 0.00000000 3.34800804 -0.00000002 -6.57853020 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 53 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000345 0.000225 0.000000 2 C -0.000129 -0.000131 0.000000 3 C -0.000153 -0.000186 0.000000 4 C 0.000152 -0.000637 0.000000 5 C 0.000171 0.000208 0.000000 6 H -0.000079 0.000090 0.000000 7 H -0.000014 -0.000021 0.000000 8 H 0.000066 -0.000094 0.000000 9 C -0.001636 -0.014069 0.000000 10 C 0.000449 -0.000030 0.000000 11 H -0.000187 0.000233 0.000000 12 H 0.001286 0.013997 0.000000 13 H 0.000147 0.000071 0.000000 14 C 0.000398 0.000442 0.000000 15 H -0.000031 0.000033 0.000000 16 C -0.000292 -0.000178 0.000000 17 H 0.000159 -0.000220 0.000000 18 H -0.000146 -0.000019 0.000000 19 C 0.000133 0.000273 0.000000 20 H 0.000050 0.000011 0.000000 ---------------------------------------- Energy: -5.16284550 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 -0.018897 2.455501 -2.556634 -0.010000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 141815 Points in the Outer Region 36636 ---------------------------------------------------- Total 193591 Sum of Weights 101195.466068 Total nr. of points: 193591 Nr. of blocks: 1513 Block length: 128 Nr. of dummy points: 73 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.54E-05 imax= 35: -0.31E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.69E-04 imax= 15: 0.17E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2709) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.82E-04 imax= 15: -0.12E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2709) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.37E-04 imax= 50: -0.17E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.14E-04 imax= 35: 0.82E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.13E-04 imax= 15: -0.17E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.11E-04 imax= 15: -0.13E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.17E-04 imax= 15: -0.24E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.16E-05 imax= 25: -0.91E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 11 d-Pmat mean: 0.61E-06 imax= 10: -0.35E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 12 d-Pmat mean: 0.15E-06 imax= 15: 0.15E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 13 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491448988 Orthogonalized Fragments: 0.00058774825354 SCF: 0.00019259144739 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0776 0.0794 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027903 -0.185791 0.030419 2 C 0.525295 0.100380 -0.023659 3 C 0.525271 0.113214 -0.058598 4 C -0.027913 -0.109772 -0.124838 5 C 0.525256 0.098886 -0.014341 6 H -0.516902 -0.054505 0.023698 7 H -0.517467 -0.069063 0.088990 8 H -0.516920 -0.053195 0.056644 9 C 0.522291 -0.202409 0.299707 10 C 1.065982 0.373377 -0.292409 11 H -0.529400 -0.102680 0.038418 12 H -0.520655 0.090758 -0.113661 13 H -0.526449 -0.138365 0.116178 14 C 0.522315 0.033446 -0.028925 15 H -0.520663 -0.052790 0.035807 16 C 1.065978 0.347984 -0.156011 17 H -0.529406 -0.136661 0.062765 18 H -0.526450 -0.122226 0.062012 19 C 0.525223 0.109124 -0.043561 20 H -0.517487 -0.039710 0.041367 Dipole Moment: ============== Vector : -0.00049062 -0.00072977 -0.00411018 Magnitude: 0.00420319 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21602337 -0.00021564 -0.01039769 3.36277147 0.01368793 -6.57879484 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 54 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000329 0.000265 0.000079 2 C -0.000105 -0.000233 0.000066 3 C -0.000257 -0.000385 0.000016 4 C 0.000364 -0.000206 -0.000088 5 C 0.000382 0.000064 -0.001110 6 H -0.000062 0.000090 0.000121 7 H -0.000069 -0.000016 0.000119 8 H 0.000065 -0.000090 0.000119 9 C -0.000385 -0.000404 0.001680 10 C 0.000310 0.000168 -0.000033 11 H -0.000164 0.000211 -0.000338 12 H 0.000013 -0.000090 -0.000865 13 H 0.000128 0.000015 0.000421 14 C 0.000417 0.000447 0.000129 15 H -0.000027 0.000036 0.000124 16 C -0.000309 -0.000178 0.000124 17 H 0.000161 -0.000217 0.000124 18 H -0.000140 -0.000015 0.000124 19 C -0.000061 0.000519 -0.000945 20 H 0.000068 0.000017 0.000131 ---------------------------------------- Energy: -5.16290065 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.018897 2.455501 -2.556634 0.010000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 141815 Points in the Outer Region 36636 ---------------------------------------------------- Total 193591 Sum of Weights 101195.466068 Total nr. of points: 193591 Nr. of blocks: 1513 Block length: 128 Nr. of dummy points: 73 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.94E-05 imax= 50: -0.67E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.82E-05 imax= 35: 0.41E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.92E-05 imax= 35: -0.83E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.43E-05 imax= 35: 0.46E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.12E-05 imax= 35: -0.81E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.45E-06 imax= 25: -0.33E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.14E-06 imax= 50: -0.64E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491449013 Orthogonalized Fragments: 0.00058774825824 SCF: 0.00019259159708 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0775 -0.0776 -0.0055 -0.0775 0.0793 0.0784 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027928 -0.185941 0.030206 2 C 0.525290 0.098718 -0.023722 3 C 0.525266 0.112568 -0.058323 4 C -0.027938 -0.106814 -0.124858 5 C 0.525297 0.101605 -0.013936 6 H -0.516905 -0.053910 0.023715 7 H -0.517472 -0.068958 0.088902 8 H -0.516903 -0.054294 0.056505 9 C 0.522296 -0.203354 0.299882 10 C 1.065971 0.373920 -0.292328 11 H -0.529408 -0.102644 0.038367 12 H -0.520655 0.089856 -0.113850 13 H -0.526453 -0.138396 0.116138 14 C 0.522314 0.034131 -0.028766 15 H -0.520669 -0.052582 0.035845 16 C 1.065973 0.348096 -0.156044 17 H -0.529408 -0.136593 0.062795 18 H -0.526454 -0.122210 0.061969 19 C 0.525259 0.106979 -0.044160 20 H -0.517473 -0.040176 0.041661 Dipole Moment: ============== Vector : -0.00003256 0.00006865 0.00391920 Magnitude: 0.00391994 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21368686 0.00123135 0.01024798 3.36413464 -0.01389942 -6.57782150 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 55 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000363 0.000222 -0.000024 2 C -0.000104 -0.000204 0.000003 3 C -0.000243 -0.000363 -0.000056 4 C 0.000368 -0.000233 -0.000006 5 C 0.000105 0.000210 0.000085 6 H -0.000062 0.000091 0.000004 7 H -0.000068 -0.000016 0.000002 8 H 0.000062 -0.000093 0.000002 9 C -0.000409 -0.000391 -0.001388 10 C 0.000311 0.000174 0.000179 11 H -0.000163 0.000214 0.000466 12 H 0.000016 -0.000088 0.001007 13 H 0.000130 0.000016 -0.000297 14 C 0.000423 0.000448 0.000006 15 H -0.000025 0.000038 0.000005 16 C -0.000311 -0.000178 0.000005 17 H 0.000162 -0.000216 0.000005 18 H -0.000140 -0.000013 0.000005 19 C 0.000241 0.000368 -0.000001 20 H 0.000068 0.000014 -0.000004 ---------------------------------------- Energy: -5.16290068 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.890797 -2.981950 0.000000 4.704807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63597 Points in the Outer Region 13006 ---------------------------------------------------- Total 84423 Sum of Weights 98851.674071 Total nr. of points: 168846 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 114 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2978) ( 2.00 -0.2972) ( 2.00 -0.2706) ( 2.00 -0.2648) ( 2.00 -0.2468) ( 2.00 -0.2419) ( 2.00 -0.2178) ( 2.00 -0.1708) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0056) ( 0.00 0.0523) ( 0.00 0.0669) ( 0.00 0.1314) ( 0.00 0.2086) ( 0.00 0.2775) ( 0.00 0.2876) ( 0.00 0.3174) ( 0.00 0.3240) ( 0.00 0.3436) CYCLE 2 d-Pmat mean: 0.90E-04 imax= 30: 0.68E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2648) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2179) ( 2.00 -0.1709) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 3 d-Pmat mean: 0.17E-03 imax= 56: -0.19E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1712) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.14E-03 imax= 35: -0.11E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2421) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.36E-04 imax= 35: 0.34E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.17E-04 imax= 35: -0.96E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.36E-05 imax= 45: -0.17E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 8 d-Pmat mean: 0.13E-05 imax= 45: 0.80E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 9 d-Pmat mean: 0.41E-06 imax= 45: -0.26E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) CYCLE 10 d-Pmat mean: 0.13E-06 imax= 45: 0.10E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2980) ( 2.00 -0.2975) ( 2.00 -0.2708) ( 2.00 -0.2649) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2773) ( 0.00 0.2874) ( 0.00 0.3172) ( 0.00 0.3238) ( 0.00 0.3434) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491512384 Orthogonalized Fragments: 0.00058789026493 SCF: 0.00019263694418 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0055 -0.0775 0.0794 0.0785 0.0794 -0.0770 -0.1556 0.0769 0.0773 0.0812 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027930 -0.185652 0.028265 2 C 0.525253 0.101482 -0.025507 3 C 0.525255 0.106760 -0.045871 4 C -0.028044 -0.185534 0.028123 5 C 0.525280 0.101563 -0.025438 6 H -0.516894 -0.053625 0.025317 7 H -0.517462 -0.040259 0.041850 8 H -0.516891 -0.053568 0.025208 9 C 0.522364 0.034749 -0.028659 10 C 1.067959 0.347447 -0.155333 11 H -0.529095 -0.136359 0.062699 12 H -0.520760 -0.051944 0.036385 13 H -0.528650 -0.122931 0.060983 14 C 0.522304 0.034416 -0.028649 15 H -0.520651 -0.052469 0.035921 16 C 1.066000 0.348164 -0.156002 17 H -0.529417 -0.136580 0.062588 18 H -0.526440 -0.122189 0.061998 19 C 0.525269 0.106771 -0.045838 20 H -0.517450 -0.040243 0.041960 Dipole Moment: ============== Vector : -0.00529830 -0.00049667 0.00000000 Magnitude: 0.00532153 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.18126040 0.00355460 0.00000000 3.38478222 0.00000000 -6.56604262 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 56 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000344 0.000238 0.000000 2 C -0.000095 -0.000215 0.000000 3 C -0.000206 -0.000402 0.000000 4 C 0.000394 -0.000120 0.000000 5 C 0.000097 0.000247 0.000000 6 H -0.000065 0.000085 0.000000 7 H -0.000068 -0.000017 0.000000 8 H 0.000066 -0.000094 0.000000 9 C 0.000208 -0.001200 0.000000 10 C 0.010088 -0.005507 0.000000 11 H -0.000456 0.000591 0.000000 12 H -0.000038 -0.000050 0.000000 13 H -0.009989 0.005963 0.000000 14 C 0.000402 0.000445 0.000000 15 H -0.000026 0.000037 0.000000 16 C -0.000291 -0.000178 0.000000 17 H 0.000177 -0.000180 0.000000 18 H -0.000142 -0.000015 0.000000 19 C 0.000217 0.000356 0.000000 20 H 0.000069 0.000015 0.000000 ---------------------------------------- Energy: -5.16286406 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.928591 -2.981950 0.000000 4.724807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63597 Points in the Outer Region 13020 ---------------------------------------------------- Total 84437 Sum of Weights 98796.111696 Total nr. of points: 168874 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 86 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2761) ( 0.00 0.2865) ( 0.00 0.3163) ( 0.00 0.3231) ( 0.00 0.3431) CYCLE 2 d-Pmat mean: 0.12E-04 imax= 35: 0.74E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2707) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.15E-04 imax= 35: -0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.12E-04 imax= 35: 0.14E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.57E-05 imax= 15: 0.32E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.14E-05 imax= 15: -0.67E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.42E-06 imax= 20: 0.30E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.17E-06 imax= 5: 0.82E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2970) ( 2.00 -0.2708) ( 2.00 -0.2644) ( 2.00 -0.2469) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2761) ( 0.00 0.2865) ( 0.00 0.3163) ( 0.00 0.3231) ( 0.00 0.3431) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491354499 Orthogonalized Fragments: 0.00058748040483 SCF: 0.00019253107519 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0779 -0.1518 0.0764 0.0774 0.0788 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027955 -0.185687 0.028229 2 C 0.525258 0.101468 -0.025507 3 C 0.525285 0.106772 -0.045820 4 C -0.027842 -0.185684 0.028469 5 C 0.525233 0.101418 -0.025553 6 H -0.516891 -0.053625 0.025319 7 H -0.517446 -0.040227 0.042031 8 H -0.516896 -0.053676 0.025361 9 C 0.522232 0.033344 -0.028751 10 C 1.063880 0.349622 -0.156769 11 H -0.529697 -0.137036 0.062593 12 H -0.520555 -0.052828 0.035530 13 H -0.524151 -0.121636 0.062955 14 C 0.522300 0.034407 -0.028655 15 H -0.520665 -0.052480 0.035914 16 C 1.065970 0.348137 -0.156046 17 H -0.529412 -0.136579 0.062597 18 H -0.526459 -0.122205 0.061988 19 C 0.525271 0.106748 -0.045824 20 H -0.517459 -0.040252 0.041939 Dipole Moment: ============== Vector : 0.00502946 0.00066217 0.00000000 Magnitude: 0.00507286 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.24571191 -0.00216694 0.00000000 3.34550593 0.00000000 -6.59121784 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 57 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000336 0.000227 0.000000 2 C -0.000112 -0.000240 0.000000 3 C -0.000236 -0.000330 0.000000 4 C 0.000291 -0.000351 0.000000 5 C 0.000113 0.000210 0.000000 6 H -0.000072 0.000092 0.000000 7 H -0.000072 -0.000019 0.000000 8 H 0.000067 -0.000087 0.000000 9 C -0.001003 0.000296 0.000000 10 C -0.009187 0.005514 0.000000 11 H 0.000121 -0.000157 0.000000 12 H 0.000086 -0.000030 0.000000 13 H 0.009934 -0.005594 0.000000 14 C 0.000404 0.000447 0.000000 15 H -0.000026 0.000039 0.000000 16 C -0.000285 -0.000176 0.000000 17 H 0.000163 -0.000214 0.000000 18 H -0.000143 -0.000012 0.000000 19 C 0.000225 0.000370 0.000000 20 H 0.000067 0.000017 0.000000 ---------------------------------------- Energy: -5.16286139 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -3.000847 0.000000 4.714807 -1.587980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63597 Points in the Outer Region 13020 ---------------------------------------------------- Total 84437 Sum of Weights 98796.111696 Total nr. of points: 168874 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 86 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2977) ( 2.00 -0.2974) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0667) ( 0.00 0.1311) ( 0.00 0.2084) ( 0.00 0.2765) ( 0.00 0.2869) ( 0.00 0.3166) ( 0.00 0.3234) ( 0.00 0.3426) CYCLE 2 d-Pmat mean: 0.98E-04 imax= 35: -0.12E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2977) ( 2.00 -0.2973) ( 2.00 -0.2708) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.12E-03 imax= 56: 0.13E-02 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2419) ( 2.00 -0.2180) ( 2.00 -0.1709) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0056) CYCLE 4 d-Pmat mean: 0.83E-04 imax= 35: -0.65E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.25E-04 imax= 20: -0.17E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.95E-05 imax= 5: -0.48E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.27E-05 imax= 5: 0.17E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.10E-05 imax= 45: 0.85E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.38E-06 imax= 45: -0.41E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.12E-06 imax= 45: 0.88E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2468) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0668) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2765) ( 0.00 0.2869) ( 0.00 0.3166) ( 0.00 0.3234) ( 0.00 0.3428) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491462558 Orthogonalized Fragments: 0.00058758434424 SCF: 0.00019262956900 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0776 -0.0776 -0.0055 -0.0776 0.0793 0.0784 0.0793 -0.0777 -0.1525 0.0768 0.0773 0.0792 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0784 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027961 -0.185687 0.028222 2 C 0.525248 0.101469 -0.025498 3 C 0.525245 0.106737 -0.045805 4 C -0.028040 -0.185775 0.028361 5 C 0.525200 0.101449 -0.025396 6 H -0.516909 -0.053637 0.025310 7 H -0.517474 -0.040261 0.041741 8 H -0.516983 -0.053538 0.025421 9 C 0.521852 0.033660 -0.030797 10 C 1.064153 0.350395 -0.154040 11 H -0.528483 -0.138203 0.062164 12 H -0.520728 -0.052171 0.036940 13 H -0.524630 -0.122196 0.061479 14 C 0.522298 0.034405 -0.028656 15 H -0.520670 -0.052484 0.035910 16 C 1.065965 0.348133 -0.156055 17 H -0.529414 -0.136582 0.062595 18 H -0.526465 -0.122211 0.061985 19 C 0.525268 0.106758 -0.045821 20 H -0.517472 -0.040262 0.041940 Dipole Moment: ============== Vector : 0.00441537 -0.00215836 0.00000000 Magnitude: 0.00491467 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21209049 -0.01376596 0.00000000 3.37278050 0.00000000 -6.58487099 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 58 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000340 0.000229 0.000000 2 C -0.000098 -0.000222 0.000000 3 C -0.000204 -0.000390 0.000000 4 C 0.000411 -0.000180 0.000000 5 C 0.000109 0.000241 0.000000 6 H -0.000066 0.000087 0.000000 7 H -0.000070 -0.000019 0.000000 8 H 0.000074 -0.000104 0.000000 9 C 0.000231 -0.000834 0.000000 10 C -0.005225 0.006653 0.000000 11 H -0.001056 0.000468 0.000000 12 H 0.000023 -0.000092 0.000000 13 H 0.005806 -0.006286 0.000000 14 C 0.000404 0.000447 0.000000 15 H -0.000025 0.000038 0.000000 16 C -0.000284 -0.000178 0.000000 17 H 0.000163 -0.000216 0.000000 18 H -0.000143 -0.000012 0.000000 19 C 0.000221 0.000356 0.000000 20 H 0.000070 0.000016 0.000000 ---------------------------------------- Energy: -5.16288049 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.963053 0.000000 4.714807 -1.567980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: C(S) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 2 Points in the Atomic Spheres 7820 Points in the Atomic Polyhedra 63597 Points in the Outer Region 13006 ---------------------------------------------------- Total 84423 Sum of Weights 98836.092271 Total nr. of points: 168846 Nr. of blocks: 1320 Block length: 128 Nr. of dummy points: 114 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0666) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2769) ( 0.00 0.2870) ( 0.00 0.3169) ( 0.00 0.3236) ( 0.00 0.3436) CYCLE 2 d-Pmat mean: 0.11E-04 imax= 35: -0.64E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 3 d-Pmat mean: 0.11E-04 imax= 35: 0.74E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 4 d-Pmat mean: 0.11E-04 imax= 35: -0.12E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 5 d-Pmat mean: 0.56E-05 imax= 35: 0.36E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 6 d-Pmat mean: 0.71E-06 imax= 50: -0.37E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 7 d-Pmat mean: 0.31E-06 imax= 15: -0.18E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) CYCLE 8 d-Pmat mean: 0.12E-06 imax= 40: -0.78E-06 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2981) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1711) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.0666) ( 0.00 0.1311) ( 0.00 0.2083) ( 0.00 0.2769) ( 0.00 0.2870) ( 0.00 0.3169) ( 0.00 0.3235) ( 0.00 0.3436) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491405972 Orthogonalized Fragments: 0.00058777894106 SCF: 0.00019253669691 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0794 0.0785 0.0794 -0.0773 -0.1549 0.0764 0.0774 0.0808 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027924 -0.185652 0.028271 2 C 0.525264 0.101481 -0.025515 3 C 0.525295 0.106791 -0.045884 4 C -0.027844 -0.185477 0.028201 5 C 0.525313 0.101522 -0.025601 6 H -0.516877 -0.053614 0.025326 7 H -0.517435 -0.040228 0.042140 8 H -0.516804 -0.053711 0.025162 9 C 0.522771 0.034649 -0.026478 10 C 1.067722 0.346402 -0.158232 11 H -0.530328 -0.135095 0.063150 12 H -0.520601 -0.052656 0.034922 13 H -0.528202 -0.122297 0.062547 14 C 0.522306 0.034418 -0.028649 15 H -0.520646 -0.052465 0.035924 16 C 1.065998 0.348163 -0.155997 17 H -0.529404 -0.136569 0.062597 18 H -0.526436 -0.122184 0.062000 19 C 0.525272 0.106760 -0.045842 20 H -0.517438 -0.040235 0.041958 Dipole Moment: ============== Vector : -0.00450228 0.00230784 0.00000000 Magnitude: 0.00505931 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21598560 0.01517302 0.00000000 3.35680312 0.00000000 -6.57278872 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 59 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000338 0.000236 0.000000 2 C -0.000106 -0.000232 0.000000 3 C -0.000238 -0.000340 0.000000 4 C 0.000273 -0.000292 0.000000 5 C 0.000101 0.000214 0.000000 6 H -0.000071 0.000090 0.000000 7 H -0.000069 -0.000017 0.000000 8 H 0.000061 -0.000077 0.000000 9 C -0.001049 -0.000051 0.000000 10 C 0.006010 -0.006343 0.000000 11 H 0.000743 -0.000057 0.000000 12 H 0.000027 0.000023 0.000000 13 H -0.005747 0.006366 0.000000 14 C 0.000404 0.000443 0.000000 15 H -0.000027 0.000038 0.000000 16 C -0.000291 -0.000175 0.000000 17 H 0.000170 -0.000198 0.000000 18 H -0.000142 -0.000014 0.000000 19 C 0.000223 0.000368 0.000000 20 H 0.000067 0.000017 0.000000 ---------------------------------------- Energy: -5.16288139 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 -0.018897 4.714807 -1.577980 -0.010000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 139915 Points in the Outer Region 29960 ---------------------------------------------------- Total 185015 Sum of Weights 102097.326734 Total nr. of points: 185015 Nr. of blocks: 1446 Block length: 128 Nr. of dummy points: 73 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.31E-05 imax= 45: -0.23E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.18E-04 imax= 45: 0.15E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.17E-04 imax= 45: -0.18E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.40E-05 imax= 45: 0.35E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.18E-05 imax= 15: -0.14E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.73E-06 imax= 15: 0.66E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.32E-06 imax= 50: 0.20E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 9 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491448690 Orthogonalized Fragments: 0.00058775084154 SCF: 0.00019259504052 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027921 -0.185524 0.028581 2 C 0.525274 0.101657 -0.027410 3 C 0.525269 0.105428 -0.039140 4 C -0.027922 -0.186786 0.065535 5 C 0.525274 0.107342 -0.003418 6 H -0.516907 -0.053609 0.024189 7 H -0.517470 -0.044027 0.053344 8 H -0.516908 -0.033369 0.011813 9 C 0.522310 0.177708 -0.467926 10 C 1.065960 -0.197533 0.427228 11 H -0.529409 0.016931 -0.087465 12 H -0.520668 -0.043959 0.153375 13 H -0.526438 0.096975 -0.115755 14 C 0.522317 0.034435 -0.028630 15 H -0.520668 -0.052479 0.035964 16 C 1.065971 0.348141 -0.156024 17 H -0.529408 -0.136574 0.062663 18 H -0.526454 -0.122201 0.061988 19 C 0.525268 0.107392 -0.042037 20 H -0.517469 -0.039948 0.043127 Dipole Moment: ============== Vector : -0.00007435 0.00003484 -0.00466415 Magnitude: 0.00466487 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21330475 0.00064851 -0.02672546 3.36449510 0.00874125 -6.57779984 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 60 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000353 0.000232 -0.000056 2 C -0.000124 -0.000193 -0.000088 3 C -0.000203 -0.000374 -0.000103 4 C 0.000347 -0.000231 -0.000493 5 C 0.000123 0.000190 -0.000100 6 H -0.000063 0.000091 0.000027 7 H -0.000069 -0.000014 0.000021 8 H 0.000063 -0.000091 0.000027 9 C -0.000406 -0.000435 -0.000101 10 C 0.000256 0.000206 0.001175 11 H -0.000161 0.000213 -0.000035 12 H 0.000026 -0.000038 0.000340 13 H 0.000186 -0.000021 -0.000771 14 C 0.000424 0.000437 0.000067 15 H -0.000026 0.000039 0.000036 16 C -0.000310 -0.000175 0.000042 17 H 0.000160 -0.000215 0.000036 18 H -0.000140 -0.000012 0.000031 19 C 0.000200 0.000376 -0.000088 20 H 0.000068 0.000015 0.000033 ---------------------------------------- Energy: -5.16290036 Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.018897 4.714807 -1.577980 0.010000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 6.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 15140 Points in the Atomic Polyhedra 139915 Points in the Outer Region 29960 ---------------------------------------------------- Total 185015 Sum of Weights 102097.326734 Total nr. of points: 185015 Nr. of blocks: 1446 Block length: 128 Nr. of dummy points: 73 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) CYCLE 2 d-Pmat mean: 0.64E-05 imax= 45: -0.52E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2646) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 3 d-Pmat mean: 0.12E-04 imax= 45: 0.88E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 4 d-Pmat mean: 0.11E-04 imax= 45: -0.11E-03 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 5 d-Pmat mean: 0.31E-05 imax= 15: 0.18E-04 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.91E-06 imax= 15: -0.59E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.37E-06 imax= 35: -0.18E-05 orbitals (Q,E): --------------- A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A :26...45 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2707) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2180) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.0667) ( 0.00 0.1312) ( 0.00 0.2084) ( 0.00 0.2768) ( 0.00 0.2869) ( 0.00 0.3168) ( 0.00 0.3235) ( 0.00 0.3433) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491448726 Orthogonalized Fragments: 0.00058775087158 SCF: 0.00019259509755 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0775 -0.0776 -0.0054 -0.0775 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1537 0.0766 0.0800 -0.0776 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027920 -0.185607 0.028754 2 C 0.525273 0.101680 -0.027305 3 C 0.525269 0.105631 -0.039479 4 C -0.027922 -0.186144 0.065665 5 C 0.525274 0.108177 -0.003692 6 H -0.516907 -0.053603 0.024250 7 H -0.517470 -0.043963 0.053368 8 H -0.516907 -0.032410 0.011818 9 C 0.522311 0.177432 -0.468212 10 C 1.065958 -0.197543 0.427744 11 H -0.529408 0.016903 -0.087555 12 H -0.520668 -0.044061 0.153526 13 H -0.526438 0.096356 -0.115959 14 C 0.522316 0.034432 -0.028679 15 H -0.520668 -0.052481 0.035937 16 C 1.065971 0.348140 -0.156048 17 H -0.529408 -0.136574 0.062652 18 H -0.526454 -0.122201 0.061981 19 C 0.525268 0.106040 -0.041908 20 H -0.517469 -0.040203 0.043142 Dipole Moment: ============== Vector : -0.00007196 0.00003926 0.00451653 Magnitude: 0.00451727 This molecular dipole moment is calculated with analytic integration Quadrupole Moment: ================== quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21321477 0.00065523 0.02666465 3.36455141 -0.00871200 -6.57776617 This molecular quadrupole moment is calculated with analytic integration ============================= G E O M E T R Y U P D A T E *** 61 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000354 0.000233 -0.000043 2 C -0.000122 -0.000194 -0.000150 3 C -0.000203 -0.000373 -0.000091 4 C 0.000348 -0.000233 0.000349 5 C 0.000123 0.000193 -0.000129 6 H -0.000063 0.000091 0.000031 7 H -0.000069 -0.000014 0.000045 8 H 0.000063 -0.000091 0.000038 9 C -0.000411 -0.000439 0.000214 10 C 0.000256 0.000207 -0.001086 11 H -0.000161 0.000214 0.000107 12 H 0.000025 -0.000038 -0.000262 13 H 0.000185 -0.000021 0.000840 14 C 0.000426 0.000437 0.000062 15 H -0.000025 0.000039 0.000037 16 C -0.000309 -0.000177 0.000040 17 H 0.000160 -0.000215 0.000036 18 H -0.000140 -0.000012 0.000036 19 C 0.000201 0.000376 -0.000109 20 H 0.000068 0.000015 0.000035 ---------------------------------------- All displacements handled. Matrix of Force constants completed. Go to analysis... 1 *************************************************************************************************** *************************** * F R E Q U E N C I E S * *************************** Coordinates (Cartesian) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -2.410474 1.309484 0.000000 -1.275568 0.692949 0.000000 1 2 3 2 C -2.288479 -1.402245 0.000000 -1.211011 -0.742036 0.000000 4 5 6 3 C 0.061152 -2.674475 0.000000 0.032360 -1.415271 0.000000 7 8 9 4 C 2.410474 -1.309484 0.000000 1.275568 -0.692949 0.000000 10 11 12 5 C 2.288479 1.402245 0.000000 1.211011 0.742036 0.000000 13 14 15 6 H -4.050683 -2.515180 0.000000 -2.143529 -1.330976 0.000000 16 17 18 7 H 0.100760 -4.760371 0.000000 0.053320 -2.519080 0.000000 19 20 21 8 H 4.050683 2.515180 0.000000 2.143529 1.330976 0.000000 22 23 24 9 C 4.859317 -2.753361 0.000000 2.571440 -1.457016 0.000000 25 26 27 10 C 7.227509 -1.757886 0.000000 3.824633 -0.930233 0.000000 28 29 30 11 H 7.582003 0.291829 0.000000 4.012223 0.154429 0.000000 31 32 33 12 H 4.640224 -4.831338 0.000000 2.455501 -2.556634 0.000000 34 35 36 13 H 8.909694 -2.981950 0.000000 4.714807 -1.577980 0.000000 37 38 39 14 C -4.859317 2.753361 0.000000 -2.571440 1.457016 0.000000 40 41 42 15 H -4.640224 4.831338 0.000000 -2.455501 2.556634 0.000000 43 44 45 16 C -7.227509 1.757886 0.000000 -3.824633 0.930233 0.000000 46 47 48 17 H -7.582003 -0.291829 0.000000 -4.012223 -0.154429 0.000000 49 50 51 18 H -8.909694 2.981950 0.000000 -4.714807 1.577980 0.000000 52 53 54 19 C -0.061152 2.674475 0.000000 -0.032360 1.415271 0.000000 55 56 57 20 H -0.100760 4.760371 0.000000 -0.053320 2.519080 0.000000 58 59 60 -------------------------------------------------------------------------------------------------------------- Atomic Masses: --------------- 1. C 12.00000000 2. C 12.00000000 3. C 12.00000000 4. C 12.00000000 5. C 12.00000000 6. H 1.00782500 7. H 1.00782500 8. H 1.00782500 9. C 12.00000000 10. C 12.00000000 11. H 1.00782500 12. H 1.00782500 13. H 1.00782500 14. C 12.00000000 15. H 1.00782500 16. C 12.00000000 17. H 1.00782500 18. H 1.00782500 19. C 12.00000000 20. H 1.00782500 Force Constants Matrix: Computed (free variables) 1) 0.6434 0.0047 0.0000 -0.1228 0.0256 0.0000 0.0232 0.0302 0.0000 -0.0051 -0.0335 0.0000 -0.0626 0.0283 0.0000 0.0069 -0.0280 0.0000 -0.0048 0.0019 0.0000 -0.0016 0.0025 0.0000 -0.0065 0.0005 0.0000 0.0025 0.0014 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0001 0.0001 0.0000 -0.1802 0.0756 0.0000 0.0019 -0.0051 0.0000 -0.0508 0.0096 0.0000 0.0022 0.0008 0.0000 -0.0015 -0.0019 0.0000 -0.2483 -0.1193 0.0000 0.0038 0.0066 0.0000 2) 0.0046 0.6639 0.0000 -0.0383 -0.3072 0.0000 0.0869 -0.0258 0.0000 -0.0336 -0.0500 0.0000 -0.0263 0.0613 0.0000 0.0063 -0.0088 0.0000 0.0006 0.0012 0.0000 0.0040 -0.0018 0.0000 0.0025 -0.0005 0.0000 -0.0016 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0002 0.0000 -0.0001 0.0001 0.0000 0.0460 -0.1497 0.0000 0.0287 -0.0110 0.0000 0.0038 0.0197 0.0000 0.0008 0.0002 0.0000 -0.0033 -0.0016 0.0000 -0.0525 -0.1820 0.0000 -0.0283 -0.0082 0.0000 3) 0.0003 0.0000 0.1394 -0.0001 0.0001 -0.0608 0.0003 -0.0003 0.0065 0.0001 0.0001 -0.0068 0.0000 -0.0001 0.0057 0.0000 0.0000 0.0025 0.0003 -0.0001 0.0092 0.0000 0.0000 0.0083 -0.0001 0.0001 -0.0007 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0003 -0.0003 0.0001 -0.0577 0.0000 0.0000 0.0020 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0119 -0.0002 0.0000 -0.0598 0.0000 0.0000 0.0021 4) -0.1228 -0.0383 0.0000 0.7750 0.0442 0.0000 -0.3077 0.1368 0.0000 -0.0627 -0.0265 0.0000 -0.0175 0.0304 0.0000 -0.2888 -0.1451 0.0000 0.0026 -0.0066 0.0000 0.0006 0.0009 0.0000 0.0037 -0.0036 0.0000 -0.0029 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0062 0.0335 0.0000 -0.0050 0.0018 0.0000 0.0029 0.0027 0.0000 -0.0013 0.0015 0.0000 0.0003 -0.0001 0.0000 0.0352 -0.0289 0.0000 -0.0052 -0.0025 0.0000 5) 0.0257 -0.3073 0.0000 0.0442 0.6853 0.0000 0.0501 -0.1842 0.0000 0.0281 0.0616 0.0000 0.0304 -0.0464 0.0000 -0.1436 -0.1530 0.0000 0.0308 -0.0070 0.0000 0.0008 -0.0002 0.0000 -0.0091 -0.0015 0.0000 0.0026 0.0017 0.0000 0.0001 -0.0001 0.0000 -0.0003 0.0000 0.0000 -0.0004 -0.0001 0.0000 0.0239 -0.0175 0.0000 0.0002 0.0007 0.0000 -0.0092 -0.0038 0.0000 -0.0007 0.0004 0.0000 -0.0005 -0.0004 0.0000 -0.0719 -0.0285 0.0000 -0.0010 0.0004 0.0000 6) -0.0008 0.0028 -0.0740 0.0004 -0.0029 0.1209 -0.0007 0.0001 -0.0550 0.0003 0.0002 0.0066 0.0001 -0.0002 -0.0040 0.0001 0.0000 -0.0356 0.0000 0.0000 0.0043 0.0000 0.0000 0.0004 0.0000 0.0000 0.0078 0.0001 0.0000 0.0013 0.0001 0.0000 0.0015 0.0001 0.0000 0.0012 0.0000 0.0000 0.0004 0.0002 0.0000 0.0033 0.0001 0.0000 0.0038 0.0000 -0.0001 0.0017 0.0000 0.0000 0.0013 0.0001 0.0000 0.0009 0.0000 0.0004 0.0053 0.0000 -0.0001 0.0079 7) 0.0235 0.0867 0.0000 -0.3076 0.0502 0.0000 0.6737 -0.0246 0.0000 -0.2484 -0.0520 0.0000 0.0355 -0.0720 0.0000 -0.0157 0.0192 0.0000 -0.0617 0.0056 0.0000 0.0004 0.0027 0.0000 -0.0490 -0.0108 0.0000 0.0075 0.0050 0.0000 0.0002 0.0004 0.0000 0.0015 -0.0024 0.0000 -0.0004 -0.0004 0.0000 0.0100 -0.0044 0.0000 0.0007 -0.0004 0.0000 -0.0034 -0.0024 0.0000 0.0003 -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0665 -0.0001 0.0000 -0.0008 -0.0002 0.0000 8) 0.0304 -0.0261 0.0000 0.1367 -0.1843 0.0000 -0.0247 0.7854 0.0000 -0.1194 -0.1816 0.0000 -0.0288 -0.0285 0.0000 -0.0185 0.0109 0.0000 0.0052 -0.3792 0.0000 0.0012 -0.0052 0.0000 0.0118 0.0119 0.0000 0.0048 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0022 0.0015 0.0000 0.0009 0.0007 0.0000 -0.0037 -0.0051 0.0000 0.0014 -0.0006 0.0000 -0.0005 0.0006 0.0000 0.0003 0.0002 0.0000 0.0003 0.0000 0.0000 0.0003 0.0012 0.0000 0.0001 0.0011 0.0000 9) 0.0001 0.0001 0.0052 0.0000 0.0000 -0.0555 0.0002 0.0001 0.1261 -0.0002 -0.0002 -0.0606 0.0000 0.0000 0.0057 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0361 0.0001 0.0000 0.0074 0.0000 0.0000 0.0034 0.0000 0.0000 0.0017 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0062 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0056 0.0000 0.0000 -0.0007 10) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16) 0.0068 0.0063 0.0000 -0.2892 -0.1441 0.0000 -0.0159 -0.0188 0.0000 -0.0016 0.0040 0.0000 0.0006 0.0011 0.0000 0.2993 0.1489 0.0000 0.0016 -0.0004 0.0000 -0.0002 -0.0002 0.0000 -0.0006 -0.0010 0.0000 -0.0001 0.0004 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0021 0.0000 -0.0008 0.0006 0.0000 0.0000 -0.0002 0.0000 0.0009 0.0017 0.0000 0.0004 0.0003 0.0000 17) -0.0281 -0.0088 0.0000 -0.1453 -0.1532 0.0000 0.0189 0.0106 0.0000 0.0025 -0.0018 0.0000 0.0008 0.0001 0.0000 0.1488 0.1550 0.0000 -0.0001 0.0012 0.0000 -0.0002 0.0001 0.0000 0.0006 0.0007 0.0000 0.0002 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0011 0.0018 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0006 0.0000 0.0012 -0.0001 0.0000 0.0001 0.0003 0.0000 0.0033 -0.0047 0.0000 -0.0014 -0.0006 0.0000 18) 0.0001 0.0000 0.0041 0.0000 -0.0001 -0.0366 0.0000 0.0000 0.0031 -0.0001 -0.0002 0.0087 -0.0001 0.0001 -0.0004 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0003 -0.0001 0.0001 -0.0034 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0002 0.0001 0.0073 0.0000 0.0000 0.0000 19) -0.0047 0.0006 0.0000 0.0027 0.0308 0.0000 -0.0616 0.0053 0.0000 0.0038 -0.0281 0.0000 -0.0052 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0.0000 0.0000 0.0000 0.0000 0.0000 Dipole: 0.000000 0.000000 0.000000 Derivatives: 1) 0.153212 -0.100042 0.000000 2) -0.023405 -0.126416 0.000000 3) 0.000442 -0.002002 0.023530 4) -0.044346 0.085486 0.000000 5) 0.095880 -0.105089 0.000000 6) 0.008068 -0.002715 -0.085688 7) -0.182496 -0.003310 0.000000 8) 0.008623 0.039197 0.000000 9) 0.000307 -0.000784 -0.092496 10) 0.000000 0.000000 0.000000 11) 0.000000 0.000000 0.000000 12) 0.000000 0.000000 0.000000 13) 0.000000 0.000000 0.000000 14) 0.000000 0.000000 0.000000 15) 0.000000 0.000000 0.000000 16) 0.023440 -0.004129 0.000000 17) 0.003264 0.064153 0.000000 18) 0.001147 -0.001096 0.081288 19) 0.046448 0.017099 0.000000 20) 0.020208 0.044907 0.000000 21) -0.000305 0.001885 0.080869 22) 0.000000 0.000000 0.000000 23) 0.000000 0.000000 0.000000 24) 0.000000 0.000000 0.000000 25) 0.049835 -0.043538 0.000000 26) -0.340852 0.123325 0.000000 27) 0.000792 -0.001097 -0.080660 28) -0.217226 0.035911 0.000000 29) 0.125371 -0.054958 0.000000 30) 0.000330 0.000129 -0.203963 31) 0.071887 0.007294 0.000000 32) 0.151756 -0.031746 0.000000 33) 0.001310 0.000124 0.099160 34) -0.010154 -0.011218 0.000000 35) 0.055121 0.002972 0.000000 36) 0.004768 0.008311 0.083583 37) 0.107508 0.012063 0.000000 38) -0.092829 0.046491 0.000000 39) 0.000025 0.000046 0.095567 40) 0.000000 0.000000 0.000000 41) 0.000000 0.000000 0.000000 42) 0.000000 0.000000 0.000000 43) 0.000000 0.000000 0.000000 44) 0.000000 0.000000 0.000000 45) 0.000000 0.000000 0.000000 46) 0.000000 0.000000 0.000000 47) 0.000000 0.000000 0.000000 48) 0.000000 0.000000 0.000000 49) 0.000000 0.000000 0.000000 50) 0.000000 0.000000 0.000000 51) 0.000000 0.000000 0.000000 52) 0.000000 0.000000 0.000000 53) 0.000000 0.000000 0.000000 54) 0.000000 0.000000 0.000000 55) 0.000000 0.000000 0.000000 56) 0.000000 0.000000 0.000000 57) 0.000000 0.000000 0.000000 58) 0.000000 0.000000 0.000000 59) 0.000000 0.000000 0.000000 60) 0.000000 0.000000 0.000000 ====================================== Normal Modes in Symmetry Displacements *** (cartesians, not mass-weighted) *** ====================================== === A.g === Symmetry Displacements 1 2 3 ------------------------ ------------------------ ------------------------ 1.C 0.203 -0.005 0.000 0.000 0.199 0.000 0.000 0.000 0.000 2.C 0.003 -0.005 0.000 0.006 -0.009 0.000 0.202 0.005 0.000 3.C 0.006 0.000 0.000 0.011 0.000 0.000 -0.006 0.000 0.000 4.C -0.203 0.005 0.000 0.000 -0.199 0.000 0.000 0.000 0.000 5.C -0.003 0.005 0.000 -0.006 0.009 0.000 -0.202 -0.005 0.000 6.H 0.005 -0.009 0.000 0.010 -0.016 0.000 -0.006 0.010 0.000 7.H 0.010 0.000 0.000 0.019 0.000 0.000 -0.011 0.000 0.000 8.H -0.005 0.009 0.000 -0.010 0.016 0.000 0.006 -0.010 0.000 9.C 0.006 0.010 0.000 0.011 0.019 0.000 -0.007 -0.012 0.000 10.C 0.004 0.015 0.000 0.007 0.029 0.000 -0.004 -0.017 0.000 11.H -0.001 0.016 0.000 -0.001 0.030 0.000 0.001 -0.018 0.000 12.H 0.010 0.010 0.000 0.019 0.018 0.000 -0.012 -0.011 0.000 13.H 0.006 0.019 0.000 0.012 0.035 0.000 -0.007 -0.021 0.000 14.C -0.006 -0.010 0.000 -0.011 -0.019 0.000 0.007 0.012 0.000 15.H -0.010 -0.010 0.000 -0.019 -0.018 0.000 0.012 0.011 0.000 16.C -0.004 -0.015 0.000 -0.007 -0.029 0.000 0.004 0.017 0.000 17.H 0.001 -0.016 0.000 0.001 -0.030 0.000 -0.001 0.018 0.000 18.H -0.006 -0.019 0.000 -0.012 -0.035 0.000 0.007 0.021 0.000 19.C -0.006 0.000 0.000 -0.011 0.000 0.000 0.006 0.000 0.000 20.H -0.010 0.000 0.000 -0.019 0.000 0.000 0.011 0.000 0.000 4 5 6 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.011 0.000 0.000 0.198 0.000 0.000 0.000 0.204 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 -0.200 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.010 -0.016 0.000 -0.012 0.020 0.000 0.000 0.000 0.000 7.H 0.019 0.000 0.000 -0.024 -0.001 0.000 -0.001 0.000 0.000 8.H -0.010 0.016 0.000 0.012 -0.020 0.000 0.000 0.000 0.000 9.C 0.011 0.020 0.000 -0.014 -0.024 0.000 0.000 -0.001 0.000 10.C 0.007 0.029 0.000 -0.009 -0.036 0.000 0.000 -0.001 0.000 11.H -0.001 0.031 0.000 0.001 -0.038 0.000 0.000 -0.001 0.000 12.H 0.019 0.019 0.000 -0.024 -0.023 0.000 -0.001 -0.001 0.000 13.H 0.012 0.036 0.000 -0.015 -0.044 0.000 0.000 -0.001 0.000 14.C -0.011 -0.020 0.000 0.014 0.024 0.000 0.000 0.001 0.000 15.H -0.019 -0.019 0.000 0.024 0.023 0.000 0.001 0.001 0.000 16.C -0.007 -0.029 0.000 0.009 0.036 0.000 0.000 0.001 0.000 17.H 0.001 -0.031 0.000 -0.001 0.038 0.000 0.000 0.001 0.000 18.H -0.012 -0.036 0.000 0.015 0.044 0.000 0.000 0.001 0.000 19.C -0.011 0.000 0.000 -0.198 0.000 0.000 0.000 -0.204 0.000 20.H -0.019 0.000 0.000 0.024 0.001 0.000 0.001 0.000 0.000 7 8 9 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H -0.014 0.022 0.000 -0.029 0.047 0.000 -0.012 0.020 0.000 7.H -0.026 -0.001 0.000 -0.055 -0.001 0.000 -0.023 0.000 0.000 8.H 0.014 -0.022 0.000 0.029 -0.047 0.000 0.012 -0.020 0.000 9.C 0.197 -0.027 0.000 0.000 0.178 0.000 0.000 0.000 0.000 10.C -0.010 -0.040 0.000 -0.020 -0.083 0.000 0.200 -0.035 0.000 11.H 0.002 -0.042 0.000 0.003 -0.087 0.000 0.001 -0.037 0.000 12.H -0.026 -0.025 0.000 -0.056 -0.053 0.000 -0.024 -0.023 0.000 13.H -0.016 -0.049 0.000 -0.034 -0.103 0.000 -0.015 -0.043 0.000 14.C -0.197 0.027 0.000 0.000 -0.178 0.000 0.000 0.000 0.000 15.H 0.026 0.025 0.000 0.056 0.053 0.000 0.024 0.023 0.000 16.C 0.010 0.040 0.000 0.020 0.083 0.000 -0.200 0.035 0.000 17.H -0.002 0.042 0.000 -0.003 0.087 0.000 -0.001 0.037 0.000 18.H 0.016 0.049 0.000 0.034 0.103 0.000 0.015 0.043 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.026 0.001 0.000 0.055 0.001 0.000 0.023 0.000 0.000 10 11 12 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H -0.098 0.158 0.000 0.695 0.031 0.000 0.000 0.679 0.000 7.H -0.186 -0.004 0.000 -0.036 -0.001 0.000 0.061 0.001 0.000 8.H 0.098 -0.158 0.000 -0.695 -0.031 0.000 0.000 -0.679 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.107 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.011 -0.296 0.000 0.002 -0.058 0.000 -0.004 0.098 0.000 12.H -0.189 -0.181 0.000 -0.037 -0.035 0.000 0.062 0.060 0.000 13.H -0.116 -0.348 0.000 -0.023 -0.068 0.000 0.038 0.115 0.000 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.189 0.181 0.000 0.037 0.035 0.000 -0.062 -0.060 0.000 16.C 0.000 -0.107 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H -0.011 0.296 0.000 -0.002 0.058 0.000 0.004 -0.098 0.000 18.H 0.116 0.348 0.000 0.023 0.068 0.000 -0.038 -0.115 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.186 0.004 0.000 0.036 0.001 0.000 -0.061 -0.001 0.000 13 14 15 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.H 0.666 -0.002 0.000 0.000 0.704 0.000 0.000 0.000 0.000 8.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.005 -0.126 0.000 0.000 -0.003 0.000 0.704 0.008 0.000 12.H -0.080 -0.077 0.000 -0.002 -0.002 0.000 0.005 0.005 0.000 13.H -0.050 -0.148 0.000 -0.001 -0.003 0.000 0.003 0.010 0.000 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.080 0.077 0.000 0.002 0.002 0.000 -0.005 -0.005 0.000 16.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H -0.005 0.126 0.000 0.000 0.003 0.000 -0.704 -0.008 0.000 18.H 0.050 0.148 0.000 0.001 0.003 0.000 -0.003 -0.010 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H -0.666 0.002 0.000 0.000 -0.704 0.000 0.000 0.000 0.000 16 17 18 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.000 0.589 0.000 0.000 0.000 0.000 0.000 0.000 0.000 12.H -0.162 -0.156 0.000 0.640 -0.131 0.000 0.000 0.632 0.000 13.H -0.100 -0.299 0.000 -0.084 -0.251 0.000 -0.099 -0.296 0.000 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.162 0.156 0.000 -0.640 0.131 0.000 0.000 -0.632 0.000 16.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H 0.000 -0.589 0.000 0.000 0.000 0.000 0.000 0.000 0.000 18.H 0.100 0.299 0.000 0.084 0.251 0.000 0.099 0.296 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 19 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 2.C 0.000 0.000 0.000 3.C 0.000 0.000 0.000 4.C 0.000 0.000 0.000 5.C 0.000 0.000 0.000 6.H 0.000 0.000 0.000 7.H 0.000 0.000 0.000 8.H 0.000 0.000 0.000 9.C 0.000 0.000 0.000 10.C 0.000 0.000 0.000 11.H 0.000 0.000 0.000 12.H 0.000 0.000 0.000 13.H 0.668 -0.224 0.000 14.C 0.000 0.000 0.000 15.H 0.000 0.000 0.000 16.C 0.000 0.000 0.000 17.H 0.000 0.000 0.000 18.H -0.668 0.224 0.000 19.C 0.000 0.000 0.000 20.H 0.000 0.000 0.000 Frequencies and Normal Modes ============================ 1 2 3 4 5 6 7 8 252.5943 392.0905 558.2980 647.5697 825.2483 1072.9097 1218.3768 1247.6058 ---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- 1 -0.22159395 0.18458066 0.38331618 -0.06378748 -0.14315404 0.23588806 0.43595521 0.51633917 2 -0.28435833 -0.39150239 0.07739814 -0.19509677 0.08411294 -0.18691348 -0.15632909 -0.14530161 3 0.11273039 0.03231883 -0.04493263 -0.66700307 0.34863185 0.15391062 0.06389166 0.30640880 4 -0.29569677 -0.39572724 0.09940096 -0.08464555 0.49719905 0.14918132 0.12573905 -0.17798090 5 0.36369234 0.15687438 -0.33927200 -0.33351300 0.16440057 -0.10101373 0.13012332 -0.23112745 6 0.07694808 -0.02380817 -0.31288320 0.56414329 0.54578938 0.13462386 0.17666554 0.22702680 7 0.23388649 -0.48407418 -0.14398929 -0.01315442 -0.19149804 -0.04235540 0.08768603 0.05780070 8 0.28610529 0.21750002 0.53071589 0.06490823 0.25856908 0.23713482 -0.23240748 -0.26522419 9 0.50464970 -0.46137225 0.20646249 0.05606432 -0.14848022 0.30408979 0.01995931 0.06833502 10 -0.12508210 0.00831596 0.20835663 0.04204563 0.14889121 -0.28342668 -0.03153810 -0.05821299 11 0.09816374 0.01671387 -0.06479159 -0.16682589 0.19395293 -0.02759526 -0.23080465 0.29782519 12 -0.20083000 -0.12665438 0.11643602 -0.06817285 0.01056900 0.18135392 0.46834428 -0.37994035 13 0.24604879 0.20482208 -0.05063343 -0.02756901 -0.03561193 -0.13689875 0.55909461 -0.27981936 14 0.02504461 -0.00160989 -0.09054134 0.16563899 0.16666926 0.04270423 0.07080960 0.07809434 15 0.27827738 -0.10711091 0.35622093 0.07045246 0.13845651 -0.41872132 0.12213450 0.13096856 16 -0.01951813 0.06571307 0.04011943 0.00644094 0.07087851 -0.13810733 -0.02445777 -0.02702955 17 0.03875118 -0.17756575 0.08123656 0.01064218 0.01598414 -0.51981943 0.20581131 0.23768988 18 0.15151308 0.09521704 0.26197023 0.03509489 0.16295355 -0.11583689 -0.07925512 -0.08893516 19 0.10681509 -0.14354489 -0.03870860 0.00018025 -0.11507920 0.26846567 0.00114453 0.01649385 9 10 11 12 13 14 15 16 1353.1261 1380.7383 1515.0380 1610.9170 1657.3014 1728.1721 3286.5081 3318.9025 ---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- 1 -0.09578357 0.06274209 -0.08426977 -0.27918569 -0.36029960 -0.06943402 -0.00053418 -0.00663356 2 -0.39733400 0.23773574 0.15668604 -0.59499929 0.13805586 -0.14840316 0.00090599 0.00402118 3 0.14529611 -0.06143523 -0.03204786 0.03594386 0.44506173 -0.08422641 -0.00466262 -0.00508819 4 -0.11459501 0.09393673 -0.09518709 0.43021553 -0.39689957 0.15870442 -0.00398192 -0.00325167 5 0.09133935 -0.11435540 0.15088221 -0.35854739 -0.57143684 0.09864028 -0.00068038 -0.00135905 6 -0.00594008 -0.01992526 0.03242561 -0.25477506 0.13324359 -0.08583348 -0.00262418 0.01902962 7 0.08373948 -0.14369096 -0.47530995 0.02059563 -0.14234465 -0.60294699 0.01866723 0.04891340 8 -0.23583556 -0.31215927 -0.03460982 -0.05901724 -0.01602296 -0.25403990 -0.06516820 0.33126268 9 0.04480544 0.13057894 -0.01172630 -0.15482303 0.08164985 0.50092297 -0.22105220 -0.02875041 10 0.49063569 0.09146660 -0.32250725 -0.20963436 0.01680718 0.15371801 -0.28009441 0.17058527 11 -0.16459644 0.16082309 -0.11413807 0.14984669 -0.06998148 0.03332416 -0.03305518 0.05375763 12 0.32131051 -0.27553955 0.14042646 -0.07992312 0.23460333 -0.04784770 0.08615149 -0.05552253 13 -0.41527631 0.38754789 -0.21459841 0.13907965 0.22429215 -0.00568083 -0.10003163 0.08255236 14 -0.01153522 0.00187333 0.00474469 -0.08194020 0.05496605 -0.03075502 0.00628151 -0.06418046 15 0.27103685 0.32263009 0.48650468 0.17657053 -0.06709783 -0.27286556 0.11295048 0.02436334 16 0.12867041 0.16021118 -0.38856046 -0.13494535 0.03743424 0.23334061 0.58584719 0.41243198 17 -0.29952086 -0.62155528 0.04092326 0.06413366 0.06599630 0.29294567 0.05821314 0.09586577 18 -0.03293279 -0.03047797 -0.29682434 -0.08706107 0.01503880 0.02951248 0.30462734 -0.80465481 19 -0.03513080 0.03105534 0.21658771 0.01959813 0.00206048 0.03424784 0.63033308 0.11500437 17 18 19 3331.5562 3350.5668 3434.0966 ---------- ---------- ---------- 1 0.01025480 0.00892498 -0.00187618 2 0.01028351 -0.00878092 0.00001406 3 -0.11648849 0.22391200 -0.00144520 4 -0.08239990 0.12780159 -0.00077217 5 -0.00050672 -0.01357802 -0.00001945 6 0.24970441 0.15607443 -0.00113297 7 -0.00265504 -0.00163498 0.00268438 8 -0.02187398 -0.00879714 0.02106302 9 0.00274899 -0.00468022 -0.12896754 10 -0.01134748 -0.00518506 0.55095892 11 0.41424768 -0.70775074 0.08225297 12 0.25361368 -0.41896836 -0.12554675 13 0.01043892 0.00831646 0.16705381 14 -0.82244635 -0.48120738 0.00660368 15 -0.00168303 0.00077944 -0.12221720 16 -0.02883394 -0.00022108 -0.43221840 17 -0.00604674 0.00171126 0.07944107 18 0.05531424 0.02009736 0.03780046 19 -0.00877056 0.01477077 0.64759990 Intensities =========== Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole ---------- ---------- ---------- 252.594320 0.000000 0.000000 392.090532 0.000000 0.000000 558.297995 0.000000 0.000000 647.569677 0.000000 0.000000 825.248338 0.000000 0.000000 1072.909655 0.000000 0.000000 1218.376828 0.000000 0.000000 1247.605762 0.000000 0.000000 1353.126129 0.000000 0.000000 1380.738269 0.000000 0.000000 1515.037964 0.000000 0.000000 1610.917006 0.000000 0.000000 1657.301416 0.000000 0.000000 1728.172131 0.000000 0.000000 3286.508115 0.000000 0.000000 3318.902549 0.000000 0.000000 3331.556236 0.000000 0.000000 3350.566824 0.000000 0.000000 3434.096633 0.000000 0.000000 === B.g === Symmetry Displacements 1 2 3 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.196 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.003 0.000 0.000 0.173 0.000 0.000 0.000 3.C 0.000 0.000 0.019 0.000 0.000 -0.073 0.000 0.000 0.141 4.C 0.000 0.000 -0.196 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 -0.003 0.000 0.000 -0.173 0.000 0.000 0.000 6.H 0.000 0.000 0.006 0.000 0.000 -0.123 0.000 0.000 -0.223 7.H 0.000 0.000 0.034 0.000 0.000 -0.130 0.000 0.000 -0.276 8.H 0.000 0.000 -0.006 0.000 0.000 0.123 0.000 0.000 0.223 9.C 0.000 0.000 0.034 0.000 0.000 -0.011 0.000 0.000 -0.070 10.C 0.000 0.000 0.034 0.000 0.000 0.048 0.000 0.000 0.033 11.H 0.000 0.000 0.020 0.000 0.000 0.109 0.000 0.000 0.159 12.H 0.000 0.000 0.048 0.000 0.000 -0.071 0.000 0.000 -0.195 13.H 0.000 0.000 0.048 0.000 0.000 0.036 0.000 0.000 -0.007 14.C 0.000 0.000 -0.034 0.000 0.000 0.011 0.000 0.000 0.070 15.H 0.000 0.000 -0.048 0.000 0.000 0.071 0.000 0.000 0.195 16.C 0.000 0.000 -0.034 0.000 0.000 -0.048 0.000 0.000 -0.033 17.H 0.000 0.000 -0.020 0.000 0.000 -0.109 0.000 0.000 -0.159 18.H 0.000 0.000 -0.048 0.000 0.000 -0.036 0.000 0.000 0.007 19.C 0.000 0.000 -0.019 0.000 0.000 0.073 0.000 0.000 -0.141 20.H 0.000 0.000 -0.034 0.000 0.000 0.130 0.000 0.000 0.276 4 5 6 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 -0.139 0.000 0.000 0.174 0.000 0.000 0.586 7.H 0.000 0.000 -0.250 0.000 0.000 -0.027 0.000 0.000 -0.251 8.H 0.000 0.000 0.139 0.000 0.000 -0.174 0.000 0.000 -0.586 9.C 0.000 0.000 0.147 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 -0.080 0.000 0.000 0.095 0.000 0.000 0.000 11.H 0.000 0.000 0.028 0.000 0.000 -0.347 0.000 0.000 0.250 12.H 0.000 0.000 -0.245 0.000 0.000 -0.237 0.000 0.000 -0.115 13.H 0.000 0.000 -0.141 0.000 0.000 -0.424 0.000 0.000 0.116 14.C 0.000 0.000 -0.147 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.000 0.000 0.245 0.000 0.000 0.237 0.000 0.000 0.115 16.C 0.000 0.000 0.080 0.000 0.000 -0.095 0.000 0.000 0.000 17.H 0.000 0.000 -0.028 0.000 0.000 0.347 0.000 0.000 -0.250 18.H 0.000 0.000 0.141 0.000 0.000 0.424 0.000 0.000 -0.116 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 0.000 0.250 0.000 0.000 0.027 0.000 0.000 0.251 7 8 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 0.000 0.000 0.000 0.000 7.H 0.000 0.000 0.474 0.000 0.000 0.000 8.H 0.000 0.000 0.000 0.000 0.000 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.000 0.000 0.304 0.000 0.000 0.380 12.H 0.000 0.000 -0.421 0.000 0.000 0.328 13.H 0.000 0.000 -0.045 0.000 0.000 -0.494 14.C 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.000 0.000 0.421 0.000 0.000 -0.328 16.C 0.000 0.000 0.000 0.000 0.000 0.000 17.H 0.000 0.000 -0.304 0.000 0.000 -0.380 18.H 0.000 0.000 0.045 0.000 0.000 0.494 19.C 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 0.000 -0.474 0.000 0.000 0.000 Frequencies and Normal Modes ============================ 1 2 3 4 5 6 7 8 130.6642 269.7746 623.6639 770.5460 851.7789 929.5179 972.7687 1063.0952 ---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- 1 -0.46291701 0.47630670 0.16038577 0.72422989 0.01083870 0.02500783 0.08815578 0.00964005 2 -0.56896009 0.20774324 -0.46934798 -0.34458338 -0.39269740 -0.00443617 -0.36944259 -0.05816513 3 -0.21811437 -0.54232610 0.31059583 0.12804875 -0.68704738 0.00480053 0.25943811 -0.07795506 4 0.46238483 0.10037200 -0.55416208 0.33827266 -0.31437237 0.24364173 0.13075757 -0.42345355 5 -0.09067736 -0.12881160 -0.23655896 0.08761857 0.14074500 -0.87485835 0.19383590 -0.29797548 6 -0.35664429 -0.08491071 -0.27881789 -0.21572462 0.29831467 0.32332630 0.73973631 -0.02402387 7 -0.24446266 -0.60099200 -0.17256189 0.31837910 0.39772746 0.23644459 -0.42996329 -0.22122876 8 0.07375047 -0.20196259 -0.43237292 0.26523408 -0.08842657 -0.11894333 0.04104215 0.82025928 Intensities =========== Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole ---------- ---------- ---------- 130.664211 0.000000 0.000000 269.774602 0.000000 0.000000 623.663885 0.000000 0.000000 770.545992 0.000000 0.000000 851.778865 0.000000 0.000000 929.517895 0.000000 0.000000 972.768666 0.000000 0.000000 1063.095159 0.000000 0.000000 === A.u === Symmetry Displacements 1 2 3 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.184 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 -0.042 0.000 0.000 0.180 0.000 0.000 0.000 3.C 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 0.172 4.C 0.000 0.000 0.184 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 -0.042 0.000 0.000 0.180 0.000 0.000 0.000 6.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 7.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 8.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 9.C 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 10.C 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 11.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 12.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 13.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 14.C 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 15.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 16.C 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 17.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 18.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 19.C 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 0.172 20.H 0.000 0.000 -0.042 0.000 0.000 -0.053 0.000 0.000 -0.071 4 5 6 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 0.630 7.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 8.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 0.630 9.C 0.000 0.000 0.156 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 -0.110 0.000 0.000 0.111 0.000 0.000 0.000 11.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 12.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 13.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 14.C 0.000 0.000 0.156 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 16.C 0.000 0.000 -0.110 0.000 0.000 0.111 0.000 0.000 0.000 17.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 18.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 0.000 -0.110 0.000 0.000 -0.264 0.000 0.000 -0.157 7 8 9 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.H 0.000 0.000 0.610 0.000 0.000 0.000 0.000 0.000 0.000 8.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.000 0.000 -0.203 0.000 0.000 0.575 0.000 0.000 0.000 12.H 0.000 0.000 -0.203 0.000 0.000 -0.288 0.000 0.000 0.498 13.H 0.000 0.000 -0.203 0.000 0.000 -0.288 0.000 0.000 -0.498 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.000 0.000 -0.203 0.000 0.000 -0.288 0.000 0.000 0.498 16.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H 0.000 0.000 -0.203 0.000 0.000 0.575 0.000 0.000 0.000 18.H 0.000 0.000 -0.203 0.000 0.000 -0.288 0.000 0.000 -0.498 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 0.000 0.610 0.000 0.000 0.000 0.000 0.000 0.000 Largest computed component in inactive x Dipole derivative= 0.0000E+00 (symmetry index= 3) Deviation may result from numerical integration and/or the non-linearity in the transformations between Cartesian and Z-matrix coordinates. Largest computed component in inactive y Dipole derivative= 0.0000E+00 (symmetry index= 3) Deviation may result from numerical integration and/or the non-linearity in the transformations between Cartesian and Z-matrix coordinates. Frequencies and Normal Modes ============================ 1 2 3 4 5 6 7 8 -223.6877 137.8563 394.9336 436.3543 675.1632 837.2339 927.3130 988.8012 ---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- 1 -0.21760551 0.24374790 -0.19400616 -0.64850799 0.34038746 0.55921324 0.04532409 0.00425450 2 -0.51334611 0.19035607 -0.59095831 0.33641957 0.17893210 -0.18967289 -0.04206459 -0.40043809 3 -0.61876140 0.24619822 0.57819723 0.01637792 0.22478308 -0.25507075 -0.03864997 0.31368457 4 0.14656793 0.64281598 -0.10799716 -0.30508409 -0.37439484 -0.40961733 -0.20244617 -0.00454822 5 -0.04895846 -0.29082222 -0.12963939 -0.36125564 0.12901607 -0.50769751 0.68537169 0.00626721 6 -0.17942322 0.10241572 -0.32769165 0.29773821 -0.31180322 0.25118138 0.31944503 0.67474179 7 -0.21227564 0.11722559 0.36583382 0.12602011 -0.38770229 0.31109286 0.41586433 -0.53463430 8 -0.43881247 -0.45595743 -0.09499940 -0.36127747 -0.58156025 -0.02589823 -0.30844242 0.00263105 9 0.11211078 0.33737224 -0.01034387 -0.08578213 -0.24295876 0.01260830 0.33739988 -0.00748484 9 1043.2616 ---------- 1 -0.06616921 2 0.08785149 3 0.08037500 4 -0.33407002 5 -0.14675817 6 -0.20893426 7 -0.29259692 8 0.16116280 9 0.83250402 Intensities =========== Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole ---------- ---------- ---------- -223.687661 45.886610 -2.572800 137.856263 0.065388 0.002259 394.933558 9.223219 0.913029 436.354300 81.773870 8.944002 675.163234 1.606919 0.271945 837.233947 171.201700 35.927994 927.313022 147.832866 34.361762 988.801198 0.026880 0.006662 1043.261572 11.967768 3.129568 === B.u === Symmetry Displacements 1 2 3 ------------------------ ------------------------ ------------------------ 1.C 0.184 0.000 0.000 0.000 0.184 0.000 0.000 0.000 0.000 2.C -0.042 0.000 0.000 0.000 -0.042 0.000 0.180 0.000 0.000 3.C -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 4.C 0.184 0.000 0.000 0.000 0.184 0.000 0.000 0.000 0.000 5.C -0.042 0.000 0.000 0.000 -0.042 0.000 0.180 0.000 0.000 6.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 7.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 8.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 9.C -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 10.C -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 11.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 12.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 13.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 14.C -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 15.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 16.C -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 17.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 18.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 19.C -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 20.H -0.042 0.000 0.000 0.000 -0.042 0.000 -0.053 0.000 0.000 4 5 6 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.180 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 -0.053 0.000 0.172 0.000 0.000 0.000 0.172 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.180 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 7.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 8.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 9.C 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 10.C 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 11.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 12.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 13.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 14.C 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 15.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 16.C 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 17.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 18.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 19.C 0.000 -0.053 0.000 0.172 0.000 0.000 0.000 0.172 0.000 20.H 0.000 -0.053 0.000 -0.071 0.000 0.000 0.000 -0.071 0.000 7 8 9 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 7.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 8.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 9.C 0.156 0.000 0.000 0.000 0.156 0.000 0.000 0.000 0.000 10.C -0.110 0.000 0.000 0.000 -0.110 0.000 0.111 0.000 0.000 11.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 12.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 13.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 14.C 0.156 0.000 0.000 0.000 0.156 0.000 0.000 0.000 0.000 15.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 16.C -0.110 0.000 0.000 0.000 -0.110 0.000 0.111 0.000 0.000 17.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 18.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H -0.110 0.000 0.000 0.000 -0.110 0.000 -0.264 0.000 0.000 10 11 12 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 -0.264 0.000 0.630 0.000 0.000 0.000 0.630 0.000 7.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 8.H 0.000 -0.264 0.000 0.630 0.000 0.000 0.000 0.630 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.111 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 12.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 13.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 16.C 0.000 0.111 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 18.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 -0.264 0.000 -0.157 0.000 0.000 0.000 -0.157 0.000 13 14 15 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.H 0.610 0.000 0.000 0.000 0.610 0.000 0.000 0.000 0.000 8.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H -0.203 0.000 0.000 0.000 -0.203 0.000 0.575 0.000 0.000 12.H -0.203 0.000 0.000 0.000 -0.203 0.000 -0.288 0.000 0.000 13.H -0.203 0.000 0.000 0.000 -0.203 0.000 -0.288 0.000 0.000 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H -0.203 0.000 0.000 0.000 -0.203 0.000 -0.288 0.000 0.000 16.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H -0.203 0.000 0.000 0.000 -0.203 0.000 0.575 0.000 0.000 18.H -0.203 0.000 0.000 0.000 -0.203 0.000 -0.288 0.000 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.610 0.000 0.000 0.000 0.610 0.000 0.000 0.000 0.000 16 17 18 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11.H 0.000 0.575 0.000 0.000 0.000 0.000 0.000 0.000 0.000 12.H 0.000 -0.288 0.000 0.498 0.000 0.000 0.000 0.498 0.000 13.H 0.000 -0.288 0.000 -0.498 0.000 0.000 0.000 -0.498 0.000 14.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15.H 0.000 -0.288 0.000 0.498 0.000 0.000 0.000 0.498 0.000 16.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 17.H 0.000 0.575 0.000 0.000 0.000 0.000 0.000 0.000 0.000 18.H 0.000 -0.288 0.000 -0.498 0.000 0.000 0.000 -0.498 0.000 19.C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Largest computed component in inactive z Dipole derivative= 0.0000E+00 (symmetry index= 4) Deviation may result from numerical integration and/or the non-linearity in the transformations between Cartesian and Z-matrix coordinates. Frequencies and Normal Modes ============================ 1 2 3 4 5 6 7 8 175.2113 468.8592 708.3553 1029.3864 1066.2168 1164.6203 1243.5048 1324.0744 ---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- 1 -0.04515348 -0.20996423 -0.05223715 -0.10358753 0.05267917 -0.34359096 0.71675798 0.12377854 2 -0.30940047 -0.06022633 0.02867584 0.07578221 -0.29821103 -0.10583083 -0.12348497 0.69744132 3 -0.08519254 -0.42947403 0.34700666 0.36439653 0.12977582 0.32669269 0.14462801 0.26622229 4 -0.40469353 -0.13526627 -0.20434748 0.54938866 0.14787002 -0.03327161 -0.28767581 -0.22260662 5 -0.07710364 -0.52596323 0.43786487 -0.15652479 -0.02107006 -0.15256476 0.01210653 -0.43089746 6 -0.56602286 -0.19895511 -0.40836581 -0.49433283 0.15766443 0.20332237 -0.00164677 -0.03587500 7 0.15918459 -0.14903641 -0.16831534 0.02199990 0.11685334 -0.09005474 0.18181439 0.02509987 8 -0.35233923 0.40592173 0.40729749 -0.01361938 -0.27965805 0.11752693 0.14156462 -0.26626478 9 -0.05272312 0.16603063 -0.18578309 0.16325032 -0.21367020 0.04779910 0.36144425 -0.09068981 10 0.22289095 0.04297252 0.14069351 -0.12163296 0.28330676 0.08364964 -0.07813544 0.19003281 11 -0.03871938 -0.17416418 0.10903453 0.03240324 -0.01245314 0.47744095 0.12629085 0.02139879 12 -0.17720698 0.01643037 -0.05984539 0.35765393 0.14057128 -0.50194186 0.06808656 -0.06864850 13 -0.03402716 -0.22107567 0.17875304 -0.25736771 -0.34389097 -0.39367689 -0.34038738 0.08876931 14 -0.23888678 0.01393720 -0.04143430 -0.17418757 0.17154910 0.01463706 -0.00642633 0.00432586 15 -0.23900579 0.27853337 0.31301497 -0.07721201 0.34484668 -0.09715766 0.05919875 0.23896418 16 0.04310660 -0.01108531 -0.00070143 -0.02471867 0.17411436 -0.05361598 -0.02357869 0.06682688 17 0.07451007 0.05441051 0.09943871 -0.06320335 0.53393794 -0.11782616 -0.16510277 -0.01154019 18 -0.21741280 0.23788503 0.26504998 -0.04267493 0.15676268 -0.07616434 0.09763217 -0.01518767 9 10 11 12 13 14 15 16 1377.8453 1457.0392 1526.2619 1575.1273 1728.6095 3285.8831 3318.5164 3328.7533 ---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- 1 -0.10019751 0.14162060 0.15839398 0.46352938 0.14216742 -0.00006487 -0.00708482 -0.01210269 2 -0.17869908 0.38192166 0.15365637 -0.29792186 0.04155582 -0.00100903 0.00484251 0.00051014 3 -0.13130192 -0.48142540 -0.09941819 0.01009317 -0.01989329 0.00318145 -0.00169210 -0.13354418 4 0.11759865 0.35278510 -0.03739574 0.38584219 0.02108689 0.00237833 0.00506073 -0.09868183 5 0.15704741 0.28475746 0.18503737 -0.37926116 0.05580415 0.00027267 -0.00139494 -0.04118872 6 -0.03451409 -0.17519728 -0.02763416 -0.08508744 -0.01839727 -0.00031690 -0.02160970 0.26704063 7 -0.12180815 0.26236124 -0.42303186 -0.16817364 -0.74564248 0.02421877 -0.06508807 -0.07213311 8 -0.37809622 0.05312947 -0.01653900 0.12332130 -0.17582779 -0.08240250 -0.37480575 0.06250944 9 0.21905484 0.05869996 -0.38156111 -0.33791857 0.36071917 -0.36372597 0.05580730 -0.15917032 10 0.13980383 0.25509375 -0.15695319 0.07375356 0.21471366 -0.23014072 -0.29336853 0.19045206 11 0.07667046 0.24525901 -0.27315913 0.11002021 0.04885828 -0.15633176 0.00394040 0.36359509 12 -0.02805952 -0.32221146 -0.06685328 -0.29832867 0.01077209 -0.11632747 -0.19576183 0.40375670 13 0.06117727 -0.18227052 -0.49819979 0.34126476 0.02666793 -0.19315345 0.01354603 0.01176716 14 -0.03253889 -0.06532815 -0.10948322 -0.05685092 0.05306488 -0.14039632 -0.16866191 -0.72827562 15 0.59813630 -0.03670790 0.11784278 0.04214475 -0.28234940 -0.14568516 -0.01897999 -0.00293988 16 0.02029917 0.06010031 -0.24879034 -0.07196022 0.28448262 0.59069729 -0.57612176 -0.03206556 17 -0.55090542 0.11536703 -0.02496061 -0.05403740 0.16884407 -0.36000848 0.14696942 0.00855850 18 -0.05133442 0.07851468 -0.37400806 -0.05036305 0.12433861 0.46108603 0.58710178 0.04124703 17 18 3347.2120 3437.7364 ---------- ---------- 1 0.00823600 0.00198957 2 0.01895027 0.00014646 3 -0.24999022 0.00019608 4 -0.14241938 -0.00022256 5 -0.05487841 0.00026932 6 -0.22229319 0.00053646 7 -0.10609146 0.00317213 8 -0.13508960 0.02112947 9 -0.26197291 -0.22578502 10 -0.33683289 0.57866583 11 0.62458226 -0.09391248 12 0.28701500 0.24562329 13 -0.01127713 -0.12121233 14 0.42368513 0.31553753 15 -0.00089935 -0.31031511 16 0.02046001 -0.35338280 17 -0.00653561 -0.38866488 18 -0.01410493 0.24096487 Intensities =========== Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole ---------- ---------- ---------- 175.211295 5.352687 0.235078 468.859174 14.228896 1.672213 708.355269 22.395556 3.976409 1029.386432 1.149878 0.296694 1066.216759 34.068069 9.104814 1164.620313 8.169146 2.384729 1243.504757 0.794048 0.247498 1324.074414 31.602448 10.488447 1377.845278 18.035945 6.228987 1457.039210 44.494181 16.249969 1526.261851 2.133914 0.816365 1575.127262 27.837330 10.990597 1728.609485 3.656645 1.584374 3285.883090 128.487223 105.825449 3318.516426 1.110451 0.923680 3328.753266 0.857266 0.715278 3347.211955 5.673553 4.760104 3437.736372 0.019614 0.016901 Zero-Point Energy : 0.170401 a.u. =================== 4.636857 eV (imaginary frequencies were excluded from the summation) =========================== Vibrations and Normal Modes *** (cartesian coordinates, NOT mass-weighted) *** =========================== The headers on the normal mode eigenvectors below give the Frequency in cm-1 (a negative value means an imaginary frequency, no output for (almost-)zero frequencies) -223.688 130.664 137.856 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.064 0.000 0.000 -0.172 0.000 0.000 0.070 2.C 0.000 0.000 0.132 0.000 0.000 -0.189 0.000 0.000 0.038 3.C 0.000 0.000 0.112 0.000 0.000 0.003 0.000 0.000 0.035 4.C 0.000 0.000 0.064 0.000 0.000 0.172 0.000 0.000 0.070 5.C 0.000 0.000 0.132 0.000 0.000 0.189 0.000 0.000 0.038 6.H 0.000 0.000 0.058 0.000 0.000 -0.329 0.000 0.000 0.052 7.H 0.000 0.000 0.039 0.000 0.000 -0.040 0.000 0.000 0.037 8.H 0.000 0.000 0.058 0.000 0.000 0.329 0.000 0.000 0.052 9.C 0.000 0.000 -0.164 0.000 0.000 0.140 0.000 0.000 0.099 10.C 0.000 0.000 -0.093 0.000 0.000 -0.181 0.000 0.000 -0.221 11.H 0.000 0.000 0.166 0.000 0.000 -0.374 0.000 0.000 -0.523 12.H 0.000 0.000 -0.526 0.000 0.000 0.259 0.000 0.000 0.357 13.H 0.000 0.000 -0.348 0.000 0.000 -0.256 0.000 0.000 -0.170 14.C 0.000 0.000 -0.164 0.000 0.000 -0.140 0.000 0.000 0.099 15.H 0.000 0.000 -0.526 0.000 0.000 -0.259 0.000 0.000 0.357 16.C 0.000 0.000 -0.093 0.000 0.000 0.181 0.000 0.000 -0.221 17.H 0.000 0.000 0.166 0.000 0.000 0.374 0.000 0.000 -0.523 18.H 0.000 0.000 -0.348 0.000 0.000 0.256 0.000 0.000 -0.170 19.C 0.000 0.000 0.112 0.000 0.000 -0.003 0.000 0.000 0.035 20.H 0.000 0.000 0.039 0.000 0.000 0.040 0.000 0.000 0.037 175.211 252.594 269.775 ------------------------ ------------------------ ------------------------ 1.C 0.015 0.105 0.000 0.081 0.100 0.000 0.000 0.000 -0.129 2.C 0.025 0.110 0.000 -0.037 0.098 0.000 0.000 0.000 -0.052 3.C 0.013 0.116 0.000 -0.115 -0.028 0.000 0.000 0.000 0.114 4.C 0.015 0.105 0.000 -0.081 -0.100 0.000 0.000 0.000 0.129 5.C 0.025 0.110 0.000 0.037 -0.098 0.000 0.000 0.000 0.052 6.H 0.030 0.106 0.000 -0.091 0.189 0.000 0.000 0.000 -0.016 7.H 0.012 0.117 0.000 -0.206 -0.029 0.000 0.000 0.000 0.201 8.H 0.030 0.106 0.000 0.091 -0.189 0.000 0.000 0.000 0.016 9.C -0.068 -0.035 0.000 -0.059 -0.038 0.000 0.000 0.000 -0.092 10.C 0.021 -0.254 0.000 -0.152 0.179 0.000 0.000 0.000 0.016 11.H 0.214 -0.286 0.000 -0.360 0.214 0.000 0.000 0.000 0.397 12.H -0.234 -0.018 0.000 0.073 -0.050 0.000 0.000 0.000 -0.437 13.H -0.097 -0.417 0.000 -0.023 0.358 0.000 0.000 0.000 -0.265 14.C -0.068 -0.035 0.000 0.059 0.038 0.000 0.000 0.000 0.092 15.H -0.234 -0.018 0.000 -0.073 0.050 0.000 0.000 0.000 0.437 16.C 0.021 -0.254 0.000 0.152 -0.179 0.000 0.000 0.000 -0.016 17.H 0.214 -0.286 0.000 0.360 -0.214 0.000 0.000 0.000 -0.397 18.H -0.097 -0.417 0.000 0.023 -0.358 0.000 0.000 0.000 0.265 19.C 0.013 0.116 0.000 0.115 0.028 0.000 0.000 0.000 -0.114 20.H 0.012 0.117 0.000 0.206 0.029 0.000 0.000 0.000 -0.201 392.091 394.934 436.354 ------------------------ ------------------------ ------------------------ 1.C 0.082 -0.173 0.000 0.000 0.000 -0.062 0.000 0.000 -0.173 2.C 0.011 -0.167 0.000 0.000 0.000 -0.171 0.000 0.000 0.127 3.C 0.051 -0.011 0.000 0.000 0.000 0.241 0.000 0.000 0.018 4.C -0.082 0.173 0.000 0.000 0.000 -0.062 0.000 0.000 -0.173 5.C -0.011 0.167 0.000 0.000 0.000 -0.171 0.000 0.000 0.127 6.H 0.017 -0.174 0.000 0.000 0.000 -0.283 0.000 0.000 0.471 7.H 0.265 -0.004 0.000 0.000 0.000 0.556 0.000 0.000 0.242 8.H -0.017 0.174 0.000 0.000 0.000 -0.283 0.000 0.000 0.471 9.C -0.231 0.075 0.000 0.000 0.000 -0.033 0.000 0.000 -0.057 10.C -0.216 -0.017 0.000 0.000 0.000 -0.008 0.000 0.000 0.002 11.H -0.161 -0.029 0.000 0.000 0.000 -0.058 0.000 0.000 -0.207 12.H -0.345 0.091 0.000 0.000 0.000 0.076 0.000 0.000 0.182 13.H -0.258 -0.070 0.000 0.000 0.000 0.094 0.000 0.000 0.306 14.C 0.231 -0.075 0.000 0.000 0.000 -0.033 0.000 0.000 -0.057 15.H 0.345 -0.091 0.000 0.000 0.000 0.076 0.000 0.000 0.182 16.C 0.216 0.017 0.000 0.000 0.000 -0.008 0.000 0.000 0.002 17.H 0.161 0.029 0.000 0.000 0.000 -0.058 0.000 0.000 -0.207 18.H 0.258 0.070 0.000 0.000 0.000 0.094 0.000 0.000 0.306 19.C -0.051 0.011 0.000 0.000 0.000 0.241 0.000 0.000 0.018 20.H -0.265 0.004 0.000 0.000 0.000 0.556 0.000 0.000 0.242 468.859 558.298 623.664 ------------------------ ------------------------ ------------------------ 1.C -0.070 -0.020 0.000 -0.132 -0.023 0.000 0.000 0.000 0.045 2.C -0.124 -0.039 0.000 0.013 -0.029 0.000 0.000 0.000 -0.114 3.C -0.107 -0.044 0.000 0.106 0.108 0.000 0.000 0.000 0.115 4.C -0.070 -0.020 0.000 0.132 0.023 0.000 0.000 0.000 -0.045 5.C -0.124 -0.039 0.000 -0.013 0.029 0.000 0.000 0.000 0.114 6.H -0.124 -0.040 0.000 0.123 -0.207 0.000 0.000 0.000 -0.196 7.H -0.120 -0.048 0.000 0.131 0.109 0.000 0.000 0.000 0.162 8.H -0.124 -0.040 0.000 -0.123 0.207 0.000 0.000 0.000 0.196 9.C 0.082 0.158 0.000 0.032 -0.194 0.000 0.000 0.000 -0.131 10.C 0.187 -0.029 0.000 -0.064 -0.001 0.000 0.000 0.000 0.021 11.H 0.495 -0.080 0.000 -0.429 0.061 0.000 0.000 0.000 -0.310 12.H 0.110 0.152 0.000 -0.013 -0.190 0.000 0.000 0.000 0.192 13.H 0.011 -0.277 0.000 0.146 0.290 0.000 0.000 0.000 0.506 14.C 0.082 0.158 0.000 -0.032 0.194 0.000 0.000 0.000 0.131 15.H 0.110 0.152 0.000 0.013 0.190 0.000 0.000 0.000 -0.192 16.C 0.187 -0.029 0.000 0.064 0.001 0.000 0.000 0.000 -0.021 17.H 0.495 -0.080 0.000 0.429 -0.061 0.000 0.000 0.000 0.310 18.H 0.011 -0.277 0.000 -0.146 -0.290 0.000 0.000 0.000 -0.506 19.C -0.107 -0.044 0.000 -0.106 -0.108 0.000 0.000 0.000 -0.115 20.H -0.120 -0.048 0.000 -0.131 -0.109 0.000 0.000 0.000 -0.162 647.570 675.163 708.355 ------------------------ ------------------------ ------------------------ 1.C 0.034 0.102 0.000 0.000 0.000 0.076 0.017 -0.009 0.000 2.C 0.359 0.049 0.000 0.000 0.000 0.022 -0.116 0.068 0.000 3.C 0.171 -0.303 0.000 0.000 0.000 0.018 -0.106 0.109 0.000 4.C -0.034 -0.102 0.000 0.000 0.000 0.076 0.017 -0.009 0.000 5.C -0.359 -0.049 0.000 0.000 0.000 0.022 -0.116 0.068 0.000 6.H 0.309 0.128 0.000 0.000 0.000 -0.278 -0.160 0.146 0.000 7.H 0.052 -0.307 0.000 0.000 0.000 -0.267 -0.202 0.106 0.000 8.H -0.309 -0.128 0.000 0.000 0.000 -0.278 -0.160 0.146 0.000 9.C -0.007 -0.056 0.000 0.000 0.000 -0.119 0.132 -0.183 0.000 10.C -0.035 -0.031 0.000 0.000 0.000 0.019 0.088 -0.017 0.000 11.H -0.130 -0.014 0.000 0.000 0.000 -0.290 -0.264 0.047 0.000 12.H -0.018 -0.055 0.000 0.000 0.000 0.172 0.132 -0.191 0.000 13.H 0.011 0.035 0.000 0.000 0.000 0.466 0.309 0.282 0.000 14.C 0.007 0.056 0.000 0.000 0.000 -0.119 0.132 -0.183 0.000 15.H 0.018 0.055 0.000 0.000 0.000 0.172 0.132 -0.191 0.000 16.C 0.035 0.031 0.000 0.000 0.000 0.019 0.088 -0.017 0.000 17.H 0.130 0.014 0.000 0.000 0.000 -0.290 -0.264 0.047 0.000 18.H -0.011 -0.035 0.000 0.000 0.000 0.466 0.309 0.282 0.000 19.C -0.171 0.303 0.000 0.000 0.000 0.018 -0.106 0.109 0.000 20.H -0.052 0.307 0.000 0.000 0.000 -0.267 -0.202 0.106 0.000 770.546 825.248 837.234 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.257 0.062 -0.037 0.000 0.000 0.000 -0.140 2.C 0.000 0.000 -0.104 -0.150 -0.215 0.000 0.000 0.000 0.078 3.C 0.000 0.000 0.104 -0.076 -0.237 0.000 0.000 0.000 0.078 4.C 0.000 0.000 -0.257 -0.062 0.037 0.000 0.000 0.000 -0.140 5.C 0.000 0.000 0.104 0.150 0.215 0.000 0.000 0.000 0.078 6.H 0.000 0.000 -0.254 -0.250 -0.085 0.000 0.000 0.000 -0.466 7.H 0.000 0.000 0.276 0.132 -0.248 0.000 0.000 0.000 -0.455 8.H 0.000 0.000 0.254 0.250 0.085 0.000 0.000 0.000 -0.466 9.C 0.000 0.000 0.126 0.078 -0.112 0.000 0.000 0.000 0.081 10.C 0.000 0.000 -0.011 0.069 -0.020 0.000 0.000 0.000 0.009 11.H 0.000 0.000 0.219 -0.212 0.030 0.000 0.000 0.000 -0.090 12.H 0.000 0.000 -0.166 0.078 -0.118 0.000 0.000 0.000 -0.129 13.H 0.000 0.000 -0.425 0.262 0.240 0.000 0.000 0.000 -0.112 14.C 0.000 0.000 -0.126 -0.078 0.112 0.000 0.000 0.000 0.081 15.H 0.000 0.000 0.166 -0.078 0.118 0.000 0.000 0.000 -0.129 16.C 0.000 0.000 0.011 -0.069 0.020 0.000 0.000 0.000 0.009 17.H 0.000 0.000 -0.219 0.212 -0.030 0.000 0.000 0.000 -0.090 18.H 0.000 0.000 0.425 -0.262 -0.240 0.000 0.000 0.000 -0.112 19.C 0.000 0.000 -0.104 0.076 0.237 0.000 0.000 0.000 0.078 20.H 0.000 0.000 -0.276 -0.132 0.248 0.000 0.000 0.000 -0.455 851.779 927.313 929.518 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.002 0.000 0.000 -0.010 0.000 0.000 0.006 2.C 0.000 0.000 -0.076 0.000 0.000 0.011 0.000 0.000 -0.001 3.C 0.000 0.000 -0.076 0.000 0.000 0.007 0.000 0.000 0.002 4.C 0.000 0.000 -0.002 0.000 0.000 -0.010 0.000 0.000 -0.006 5.C 0.000 0.000 0.076 0.000 0.000 0.011 0.000 0.000 0.001 6.H 0.000 0.000 0.500 0.000 0.000 -0.053 0.000 0.000 0.003 7.H 0.000 0.000 0.483 0.000 0.000 -0.055 0.000 0.000 -0.007 8.H 0.000 0.000 -0.500 0.000 0.000 -0.053 0.000 0.000 -0.003 9.C 0.000 0.000 0.007 0.000 0.000 0.033 0.000 0.000 0.042 10.C 0.000 0.000 -0.003 0.000 0.000 -0.117 0.000 0.000 -0.119 11.H 0.000 0.000 -0.053 0.000 0.000 0.542 0.000 0.000 0.489 12.H 0.000 0.000 -0.027 0.000 0.000 0.039 0.000 0.000 -0.032 13.H 0.000 0.000 0.041 0.000 0.000 0.429 0.000 0.000 0.494 14.C 0.000 0.000 -0.007 0.000 0.000 0.033 0.000 0.000 -0.042 15.H 0.000 0.000 0.027 0.000 0.000 0.039 0.000 0.000 0.032 16.C 0.000 0.000 0.003 0.000 0.000 -0.117 0.000 0.000 0.119 17.H 0.000 0.000 0.053 0.000 0.000 0.542 0.000 0.000 -0.489 18.H 0.000 0.000 -0.041 0.000 0.000 0.429 0.000 0.000 -0.494 19.C 0.000 0.000 0.076 0.000 0.000 0.007 0.000 0.000 -0.002 20.H 0.000 0.000 -0.483 0.000 0.000 -0.055 0.000 0.000 0.007 972.769 988.801 1029.386 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.019 0.000 0.000 -0.001 0.033 -0.024 0.000 2.C 0.000 0.000 -0.071 0.000 0.000 0.083 -0.121 -0.165 0.000 3.C 0.000 0.000 0.073 0.000 0.000 -0.086 0.072 0.202 0.000 4.C 0.000 0.000 -0.019 0.000 0.000 -0.001 0.033 -0.024 0.000 5.C 0.000 0.000 0.071 0.000 0.000 0.083 -0.121 -0.165 0.000 6.H 0.000 0.000 0.488 0.000 0.000 -0.486 0.050 -0.453 0.000 7.H 0.000 0.000 -0.500 0.000 0.000 0.500 0.366 0.218 0.000 8.H 0.000 0.000 -0.488 0.000 0.000 -0.486 0.050 -0.453 0.000 9.C 0.000 0.000 0.009 0.000 0.000 0.002 0.000 -0.002 0.000 10.C 0.000 0.000 0.002 0.000 0.000 0.000 -0.021 0.015 0.000 11.H 0.000 0.000 0.010 0.000 0.000 -0.002 0.080 -0.003 0.000 12.H 0.000 0.000 0.013 0.000 0.000 0.005 0.020 -0.003 0.000 13.H 0.000 0.000 -0.030 0.000 0.000 -0.003 -0.089 -0.076 0.000 14.C 0.000 0.000 -0.009 0.000 0.000 0.002 0.000 -0.002 0.000 15.H 0.000 0.000 -0.013 0.000 0.000 0.005 0.020 -0.003 0.000 16.C 0.000 0.000 -0.002 0.000 0.000 0.000 -0.021 0.015 0.000 17.H 0.000 0.000 -0.010 0.000 0.000 -0.002 0.080 -0.003 0.000 18.H 0.000 0.000 0.030 0.000 0.000 -0.003 -0.089 -0.076 0.000 19.C 0.000 0.000 -0.073 0.000 0.000 -0.086 0.072 0.202 0.000 20.H 0.000 0.000 0.500 0.000 0.000 0.500 0.366 0.218 0.000 1043.262 1063.095 1066.217 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 -0.013 0.000 0.000 0.002 0.012 -0.066 0.000 2.C 0.000 0.000 0.020 0.000 0.000 -0.010 0.025 0.047 0.000 3.C 0.000 0.000 0.013 0.000 0.000 -0.007 -0.015 0.038 0.000 4.C 0.000 0.000 -0.013 0.000 0.000 -0.002 0.012 -0.066 0.000 5.C 0.000 0.000 0.020 0.000 0.000 0.010 0.025 0.047 0.000 6.H 0.000 0.000 -0.067 0.000 0.000 0.018 0.034 0.046 0.000 7.H 0.000 0.000 -0.082 0.000 0.000 0.046 -0.207 0.038 0.000 8.H 0.000 0.000 -0.067 0.000 0.000 -0.018 0.034 0.046 0.000 9.C 0.000 0.000 -0.063 0.000 0.000 -0.058 0.013 -0.061 0.000 10.C 0.000 0.000 0.014 0.000 0.000 0.000 -0.053 0.067 0.000 11.H 0.000 0.000 0.267 0.000 0.000 0.324 0.369 -0.009 0.000 12.H 0.000 0.000 0.558 0.000 0.000 0.583 0.331 -0.096 0.000 13.H 0.000 0.000 -0.317 0.000 0.000 -0.222 -0.310 -0.284 0.000 14.C 0.000 0.000 -0.063 0.000 0.000 0.058 0.013 -0.061 0.000 15.H 0.000 0.000 0.558 0.000 0.000 -0.583 0.331 -0.096 0.000 16.C 0.000 0.000 0.014 0.000 0.000 0.000 -0.053 0.067 0.000 17.H 0.000 0.000 0.267 0.000 0.000 -0.324 0.369 -0.009 0.000 18.H 0.000 0.000 -0.317 0.000 0.000 0.222 -0.310 -0.284 0.000 19.C 0.000 0.000 0.013 0.000 0.000 0.007 -0.015 0.038 0.000 20.H 0.000 0.000 -0.082 0.000 0.000 -0.046 -0.207 0.038 0.000 1072.910 1164.620 1218.377 ------------------------ ------------------------ ------------------------ 1.C 0.059 -0.047 0.000 0.075 0.023 0.000 0.107 -0.040 0.000 2.C 0.038 0.038 0.000 -0.087 0.002 0.000 0.016 0.030 0.000 3.C -0.025 0.034 0.000 0.035 -0.049 0.000 0.033 0.044 0.000 4.C -0.059 0.047 0.000 0.075 0.023 0.000 -0.107 0.040 0.000 5.C -0.038 -0.038 0.000 -0.087 0.002 0.000 -0.016 -0.030 0.000 6.H 0.000 0.113 0.000 -0.364 0.428 0.000 -0.184 0.360 0.000 7.H -0.053 0.039 0.000 0.369 -0.053 0.000 0.514 0.061 0.000 8.H 0.000 -0.113 0.000 -0.364 0.428 0.000 0.184 -0.360 0.000 9.C -0.009 0.056 0.000 0.007 -0.012 0.000 0.021 -0.053 0.000 10.C 0.071 -0.069 0.000 -0.028 0.014 0.000 0.009 0.014 0.000 11.H -0.368 0.011 0.000 0.054 -0.002 0.000 0.103 0.000 0.000 12.H -0.312 0.088 0.000 0.025 -0.012 0.000 0.175 -0.078 0.000 13.H 0.350 0.311 0.000 -0.115 -0.102 0.000 -0.001 -0.005 0.000 14.C 0.009 -0.056 0.000 0.007 -0.012 0.000 -0.021 0.053 0.000 15.H 0.312 -0.088 0.000 0.025 -0.012 0.000 -0.175 0.078 0.000 16.C -0.071 0.069 0.000 -0.028 0.014 0.000 -0.009 -0.014 0.000 17.H 0.368 -0.011 0.000 0.054 -0.002 0.000 -0.103 0.000 0.000 18.H -0.350 -0.311 0.000 -0.115 -0.102 0.000 0.001 0.005 0.000 19.C 0.025 -0.034 0.000 0.035 -0.049 0.000 -0.033 -0.044 0.000 20.H 0.053 -0.039 0.000 0.369 -0.053 0.000 -0.514 -0.061 0.000 1243.505 1247.606 1324.074 ------------------------ ------------------------ ------------------------ 1.C 0.193 -0.033 0.000 0.155 -0.047 0.000 -0.055 -0.309 0.000 2.C -0.006 -0.068 0.000 0.093 -0.052 0.000 -0.103 0.166 0.000 3.C -0.052 0.029 0.000 -0.071 0.069 0.000 0.224 0.057 0.000 4.C 0.193 -0.033 0.000 -0.155 0.047 0.000 -0.055 -0.309 0.000 5.C -0.006 -0.068 0.000 -0.093 0.052 0.000 -0.103 0.166 0.000 6.H -0.109 0.100 0.000 0.324 -0.397 0.000 -0.111 0.190 0.000 7.H -0.558 0.016 0.000 -0.292 0.082 0.000 -0.201 0.054 0.000 8.H -0.109 0.100 0.000 -0.324 0.397 0.000 -0.111 0.190 0.000 9.C -0.015 0.062 0.000 0.018 -0.071 0.000 -0.037 0.136 0.000 10.C -0.027 -0.006 0.000 0.028 0.018 0.000 0.003 -0.086 0.000 11.H -0.103 0.004 0.000 0.135 0.004 0.000 -0.357 -0.030 0.000 12.H -0.298 0.104 0.000 0.249 -0.106 0.000 0.152 0.127 0.000 13.H -0.058 -0.038 0.000 0.015 -0.010 0.000 0.124 0.090 0.000 14.C -0.015 0.062 0.000 -0.018 0.071 0.000 -0.037 0.136 0.000 15.H -0.298 0.104 0.000 -0.249 0.106 0.000 0.152 0.127 0.000 16.C -0.027 -0.006 0.000 -0.028 -0.018 0.000 0.003 -0.086 0.000 17.H -0.103 0.004 0.000 -0.135 -0.004 0.000 -0.357 -0.030 0.000 18.H -0.058 -0.038 0.000 -0.015 0.010 0.000 0.124 0.090 0.000 19.C -0.052 0.029 0.000 0.071 -0.069 0.000 0.224 0.057 0.000 20.H -0.558 0.016 0.000 0.292 -0.082 0.000 -0.201 0.054 0.000 1353.126 1377.845 1380.738 ------------------------ ------------------------ ------------------------ 1.C -0.023 -0.094 0.000 0.022 0.039 0.000 -0.014 -0.053 0.000 2.C 0.032 -0.022 0.000 0.023 -0.034 0.000 0.012 -0.018 0.000 3.C 0.013 -0.002 0.000 -0.045 0.005 0.000 0.021 0.004 0.000 4.C 0.023 0.094 0.000 0.022 0.039 0.000 0.014 0.053 0.000 5.C -0.032 0.022 0.000 0.023 -0.034 0.000 -0.012 0.018 0.000 6.H -0.197 0.352 0.000 -0.004 0.011 0.000 -0.133 0.216 0.000 7.H -0.415 -0.011 0.000 0.023 0.008 0.000 -0.278 0.000 0.000 8.H 0.197 -0.352 0.000 -0.004 0.011 0.000 0.133 -0.216 0.000 9.C 0.010 -0.071 0.000 0.023 0.065 0.000 0.025 0.046 0.000 10.C 0.009 0.054 0.000 -0.044 -0.072 0.000 -0.042 -0.059 0.000 11.H 0.231 0.022 0.000 -0.325 -0.037 0.000 -0.259 -0.034 0.000 12.H -0.298 -0.044 0.000 0.609 0.014 0.000 0.524 0.003 0.000 13.H -0.036 -0.016 0.000 -0.039 -0.046 0.000 -0.039 -0.039 0.000 14.C -0.010 0.071 0.000 0.023 0.065 0.000 -0.025 -0.046 0.000 15.H 0.298 0.044 0.000 0.609 0.014 0.000 -0.524 -0.003 0.000 16.C -0.009 -0.054 0.000 -0.044 -0.072 0.000 0.042 0.059 0.000 17.H -0.231 -0.022 0.000 -0.325 -0.037 0.000 0.259 0.034 0.000 18.H 0.036 0.016 0.000 -0.039 -0.046 0.000 0.039 0.039 0.000 19.C -0.013 0.002 0.000 -0.045 0.005 0.000 -0.021 -0.004 0.000 20.H 0.415 0.011 0.000 0.023 0.008 0.000 0.278 0.000 0.000 1457.039 1515.038 1526.262 ------------------------ ------------------------ ------------------------ 1.C 0.042 0.113 0.000 -0.020 0.037 0.000 -0.033 -0.032 0.000 2.C -0.148 0.076 0.000 -0.007 -0.024 0.000 0.028 0.015 0.000 3.C 0.109 -0.103 0.000 0.035 0.008 0.000 -0.035 0.011 0.000 4.C 0.042 0.113 0.000 0.020 -0.037 0.000 -0.033 -0.032 0.000 5.C -0.148 0.076 0.000 0.007 0.024 0.000 0.028 0.015 0.000 6.H 0.175 -0.477 0.000 -0.049 0.036 0.000 0.045 0.001 0.000 7.H -0.312 -0.135 0.000 -0.069 0.006 0.000 0.146 0.018 0.000 8.H 0.175 -0.477 0.000 0.049 -0.036 0.000 0.045 0.001 0.000 9.C 0.064 -0.022 0.000 -0.111 0.004 0.000 0.092 0.006 0.000 10.C -0.037 0.001 0.000 0.002 -0.020 0.000 0.012 0.021 0.000 11.H -0.109 0.005 0.000 0.394 -0.074 0.000 -0.394 0.079 0.000 12.H 0.034 -0.015 0.000 0.228 -0.037 0.000 -0.264 0.047 0.000 13.H -0.150 -0.140 0.000 0.321 0.397 0.000 -0.292 -0.379 0.000 14.C 0.064 -0.022 0.000 0.111 -0.004 0.000 0.092 0.006 0.000 15.H 0.034 -0.015 0.000 -0.228 0.037 0.000 -0.264 0.047 0.000 16.C -0.037 0.001 0.000 -0.002 0.020 0.000 0.012 0.021 0.000 17.H -0.109 0.005 0.000 -0.394 0.074 0.000 -0.394 0.079 0.000 18.H -0.150 -0.140 0.000 -0.321 -0.397 0.000 -0.292 -0.379 0.000 19.C 0.109 -0.103 0.000 -0.035 -0.008 0.000 -0.035 0.011 0.000 20.H -0.312 -0.135 0.000 0.069 -0.006 0.000 0.146 0.018 0.000 1575.127 1610.917 1657.301 ------------------------ ------------------------ ------------------------ 1.C 0.131 -0.084 0.000 0.117 0.243 0.000 0.165 -0.066 0.000 2.C -0.027 0.125 0.000 -0.007 -0.193 0.000 -0.203 0.172 0.000 3.C -0.130 -0.034 0.000 0.154 0.108 0.000 0.272 -0.061 0.000 4.C 0.131 -0.084 0.000 -0.117 -0.243 0.000 -0.165 0.066 0.000 5.C -0.027 0.125 0.000 0.007 0.193 0.000 0.203 -0.172 0.000 6.H 0.282 -0.341 0.000 -0.268 0.187 0.000 0.111 -0.356 0.000 7.H 0.468 -0.035 0.000 -0.269 0.119 0.000 -0.374 -0.087 0.000 8.H 0.282 -0.341 0.000 0.268 -0.187 0.000 -0.111 0.356 0.000 9.C -0.029 0.027 0.000 -0.011 0.018 0.000 0.064 -0.002 0.000 10.C -0.018 -0.011 0.000 0.060 0.019 0.000 -0.041 -0.013 0.000 11.H 0.080 -0.027 0.000 -0.255 0.074 0.000 0.107 -0.043 0.000 12.H -0.017 0.029 0.000 -0.188 0.033 0.000 -0.077 0.015 0.000 13.H 0.066 0.106 0.000 -0.097 -0.201 0.000 0.024 0.082 0.000 14.C -0.029 0.027 0.000 0.011 -0.018 0.000 -0.064 0.002 0.000 15.H -0.017 0.029 0.000 0.188 -0.033 0.000 0.077 -0.015 0.000 16.C -0.018 -0.011 0.000 -0.060 -0.019 0.000 0.041 0.013 0.000 17.H 0.080 -0.027 0.000 0.255 -0.074 0.000 -0.107 0.043 0.000 18.H 0.066 0.106 0.000 0.097 0.201 0.000 -0.024 -0.082 0.000 19.C -0.130 -0.034 0.000 -0.154 -0.108 0.000 -0.272 0.061 0.000 20.H 0.468 -0.035 0.000 0.269 -0.119 0.000 0.374 0.087 0.000 1728.172 1728.609 3285.883 ------------------------ ------------------------ ------------------------ 1.C 0.026 0.055 0.000 0.048 0.014 0.000 0.000 0.000 0.000 2.C 0.034 -0.061 0.000 -0.018 0.004 0.000 0.001 0.000 0.000 3.C -0.037 0.033 0.000 0.009 -0.011 0.000 0.000 0.000 0.000 4.C -0.026 -0.055 0.000 0.048 0.014 0.000 0.000 0.000 0.000 5.C -0.034 0.061 0.000 -0.018 0.004 0.000 0.001 0.000 0.000 6.H -0.031 0.039 0.000 0.016 -0.059 0.000 -0.005 -0.004 0.000 7.H 0.038 0.041 0.000 -0.025 -0.015 0.000 0.000 0.003 0.000 8.H 0.031 -0.039 0.000 0.016 -0.059 0.000 -0.005 -0.004 0.000 9.C 0.223 0.058 0.000 -0.232 -0.054 0.000 0.004 -0.013 0.000 10.C -0.206 -0.077 0.000 0.209 0.077 0.000 -0.045 -0.017 0.000 11.H 0.357 -0.205 0.000 -0.365 0.207 0.000 0.076 0.470 0.000 12.H -0.246 0.136 0.000 0.240 -0.132 0.000 0.020 0.182 0.000 13.H 0.072 0.358 0.000 -0.070 -0.360 0.000 0.390 -0.291 0.000 14.C -0.223 -0.058 0.000 -0.232 -0.054 0.000 0.004 -0.013 0.000 15.H 0.246 -0.136 0.000 0.240 -0.132 0.000 0.020 0.182 0.000 16.C 0.206 0.077 0.000 0.209 0.077 0.000 -0.045 -0.017 0.000 17.H -0.357 0.205 0.000 -0.365 0.207 0.000 0.076 0.470 0.000 18.H -0.072 -0.358 0.000 -0.070 -0.360 0.000 0.390 -0.291 0.000 19.C 0.037 -0.033 0.000 0.009 -0.011 0.000 0.000 0.000 0.000 20.H -0.038 -0.041 0.000 -0.025 -0.015 0.000 0.000 0.003 0.000 3286.508 3318.516 3318.903 ------------------------ ------------------------ ------------------------ 1.C 0.000 0.000 0.000 0.001 -0.001 0.000 -0.001 0.001 0.000 2.C 0.001 0.001 0.000 0.000 -0.001 0.000 -0.001 -0.001 0.000 3.C 0.000 0.001 0.000 0.000 0.004 0.000 0.000 0.004 0.000 4.C 0.000 0.000 0.000 0.001 -0.001 0.000 0.001 -0.001 0.000 5.C -0.001 -0.001 0.000 0.000 -0.001 0.000 0.001 0.001 0.000 6.H -0.009 -0.006 0.000 0.005 0.004 0.000 0.011 0.007 0.000 7.H 0.000 -0.006 0.000 -0.001 -0.050 0.000 -0.001 -0.049 0.000 8.H 0.009 0.006 0.000 0.005 0.004 0.000 -0.011 -0.007 0.000 9.C -0.004 0.012 0.000 0.010 0.060 0.000 0.010 0.060 0.000 10.C 0.044 0.018 0.000 -0.015 -0.010 0.000 -0.014 -0.011 0.000 11.H -0.077 -0.479 0.000 0.022 0.153 0.000 0.022 0.151 0.000 12.H -0.019 -0.172 0.000 -0.071 -0.674 0.000 -0.072 -0.676 0.000 13.H -0.386 0.288 0.000 0.082 -0.061 0.000 0.072 -0.054 0.000 14.C 0.004 -0.012 0.000 0.010 0.060 0.000 -0.010 -0.060 0.000 15.H 0.019 0.172 0.000 -0.071 -0.674 0.000 0.072 0.676 0.000 16.C -0.044 -0.018 0.000 -0.015 -0.010 0.000 0.014 0.011 0.000 17.H 0.077 0.479 0.000 0.022 0.153 0.000 -0.022 -0.151 0.000 18.H 0.386 -0.288 0.000 0.082 -0.061 0.000 -0.072 0.054 0.000 19.C 0.000 -0.001 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 20.H 0.000 0.006 0.000 -0.001 -0.050 0.000 0.001 0.049 0.000 3328.753 3331.556 3347.212 ------------------------ ------------------------ ------------------------ 1.C -0.002 0.000 0.000 -0.002 -0.002 0.000 0.002 0.004 0.000 2.C -0.025 -0.019 0.000 0.025 0.018 0.000 -0.047 -0.028 0.000 3.C 0.000 0.053 0.000 0.000 -0.053 0.000 0.004 -0.033 0.000 4.C -0.002 0.000 0.000 0.002 0.002 0.000 0.002 0.004 0.000 5.C -0.025 -0.019 0.000 -0.025 -0.018 0.000 -0.047 -0.028 0.000 6.H 0.302 0.192 0.000 -0.302 -0.190 0.000 0.515 0.322 0.000 7.H 0.011 -0.605 0.000 -0.011 0.605 0.000 -0.008 0.356 0.000 8.H 0.302 0.192 0.000 0.302 0.190 0.000 0.515 0.322 0.000 9.C -0.001 -0.004 0.000 0.001 0.004 0.000 0.000 0.001 0.000 10.C 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 0.000 0.000 11.H -0.001 -0.005 0.000 0.002 0.010 0.000 0.001 0.007 0.000 12.H 0.006 0.045 0.000 -0.006 -0.046 0.000 -0.002 -0.019 0.000 13.H -0.003 0.002 0.000 0.005 -0.004 0.000 0.005 -0.004 0.000 14.C -0.001 -0.004 0.000 -0.001 -0.004 0.000 0.000 0.001 0.000 15.H 0.006 0.045 0.000 0.006 0.046 0.000 -0.002 -0.019 0.000 16.C 0.001 0.000 0.000 0.001 0.001 0.000 -0.001 0.000 0.000 17.H -0.001 -0.005 0.000 -0.002 -0.010 0.000 0.001 0.007 0.000 18.H -0.003 0.002 0.000 -0.005 0.004 0.000 0.005 -0.004 0.000 19.C 0.000 0.053 0.000 0.000 0.053 0.000 0.004 -0.033 0.000 20.H 0.011 -0.605 0.000 0.011 -0.605 0.000 -0.008 0.356 0.000 3350.567 3434.097 3437.736 ------------------------ ------------------------ ------------------------ 1.C 0.002 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.C 0.048 0.028 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.C -0.003 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.C -0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.C -0.048 -0.028 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.H -0.515 -0.323 0.000 0.004 0.003 0.000 0.000 -0.001 0.000 7.H 0.007 -0.355 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 8.H 0.515 0.323 0.000 -0.004 -0.003 0.000 0.000 -0.001 0.000 9.C 0.000 -0.002 0.000 0.001 0.004 0.000 0.000 0.003 0.000 10.C -0.001 0.001 0.000 -0.028 0.065 0.000 -0.027 0.065 0.000 11.H 0.000 0.003 0.000 -0.083 -0.480 0.000 -0.084 -0.488 0.000 12.H 0.003 0.015 0.000 -0.007 -0.044 0.000 -0.006 -0.039 0.000 13.H 0.009 -0.007 0.000 0.409 -0.297 0.000 0.403 -0.292 0.000 14.C 0.000 0.002 0.000 -0.001 -0.004 0.000 0.000 0.003 0.000 15.H -0.003 -0.015 0.000 0.007 0.044 0.000 -0.006 -0.039 0.000 16.C 0.001 -0.001 0.000 0.028 -0.065 0.000 -0.027 0.065 0.000 17.H 0.000 -0.003 0.000 0.083 0.480 0.000 -0.084 -0.488 0.000 18.H -0.009 0.007 0.000 -0.409 0.297 0.000 0.403 -0.292 0.000 19.C 0.003 -0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20.H -0.007 0.355 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 List of All Frequencies: Intensities =========== Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole ---------- ---------- ---------- -223.687661 45.886610 -2.572800 130.664211 0.000000 0.000000 137.856263 0.065388 0.002259 175.211295 5.352687 0.235078 252.594320 0.000000 0.000000 269.774602 0.000000 0.000000 392.090532 0.000000 0.000000 394.933558 9.223219 0.913029 436.354300 81.773870 8.944002 468.859174 14.228896 1.672213 558.297995 0.000000 0.000000 623.663885 0.000000 0.000000 647.569677 0.000000 0.000000 675.163234 1.606919 0.271945 708.355269 22.395556 3.976409 770.545992 0.000000 0.000000 825.248338 0.000000 0.000000 837.233947 171.201700 35.927994 851.778865 0.000000 0.000000 927.313022 147.832866 34.361762 929.517895 0.000000 0.000000 972.768666 0.000000 0.000000 988.801198 0.026880 0.006662 1029.386432 1.149878 0.296694 1043.261572 11.967768 3.129568 1063.095159 0.000000 0.000000 1066.216759 34.068069 9.104814 1072.909655 0.000000 0.000000 1164.620313 8.169146 2.384729 1218.376828 0.000000 0.000000 1243.504757 0.794048 0.247498 1247.605762 0.000000 0.000000 1324.074414 31.602448 10.488447 1353.126129 0.000000 0.000000 1377.845278 18.035945 6.228987 1380.738269 0.000000 0.000000 1457.039210 44.494181 16.249969 1515.037964 0.000000 0.000000 1526.261851 2.133914 0.816365 1575.127262 27.837330 10.990597 1610.917006 0.000000 0.000000 1657.301416 0.000000 0.000000 1728.172131 0.000000 0.000000 1728.609485 3.656645 1.584374 3285.883090 128.487223 105.825449 3286.508115 0.000000 0.000000 3318.516426 1.110451 0.923680 3318.902549 0.000000 0.000000 3328.753266 0.857266 0.715278 3331.556236 0.000000 0.000000 3347.211955 5.673553 4.760104 3350.566824 0.000000 0.000000 3434.096633 0.000000 0.000000 3437.736372 0.019614 0.016901 ============================ Statistical Thermal Analysis *** ideal gas assumed *** ============================ Pressure: 1.000000 atm. Temperature: 298.150000 K Moments of Inertia (and direction vectors) ========================================== 397.2433 2680.4502 3077.6935 ------------------------------------------------ 0.9454 0.3259 0.0000 -0.3259 0.9454 0.0000 0.0000 0.0000 1.0000 The rotational contribution to the molecular entropy includes a term, dependent on the symmetry number sigma. The results reported below were computed using sigma = 2, determined from the point group symmetry of the input geometry (C(2H)). If this is not the correct symmetry, please contact SCM to report a bug. Temp Transl Rotat Vibrat Total ---- ------ ----- ------ ----- 298.15 Entropy (cal/mole-K): 40.502 28.196 18.859 87.557 Internal Energy (Kcal/mole): 0.889 0.889 110.369 112.147 Constant Volume Heat Capacity (cal/mole-K): 2.981 2.981 27.110 33.072 ====================================================================== SCAN POTENTIAL ENERGY SURFACE ALONG IMAGINARY FREQUENCY NORMAL MODE(S) ====================================================================== =================== Vibration symmetry: *** A.g *** =================== Total number of frequencies of this symmetry: 19 Frequencies: 252.594 392.091 558.298 647.570 825.248 1072.910 1218.377 1247.606 1353.126 1380.738 1515.038 1610.917 1657.301 1728.172 3286.508 3318.903 3331.556 3350.567 3434.097 Number of frequencies in the requested range: 0 =================== Vibration symmetry: *** B.g *** =================== Total number of frequencies of this symmetry: 8 Frequencies: 130.664 269.775 623.664 770.546 851.779 929.518 972.769 1063.095 Number of frequencies in the requested range: 0 =================== Vibration symmetry: *** A.u *** =================== Total number of frequencies of this symmetry: 9 Frequencies: -223.688 137.856 394.934 436.354 675.163 837.234 927.313 988.801 1043.262 Number of frequencies in the requested range: 1 ******************************************************************************* ADF EXIT called Boundaries 1. RPNTOU ******************************************************************************* ================================== Memory not completely deallocated! ================================== Number of unbalanced allocate calls: 773 Maximum number of active allocate calls: 853 Still allocated: 1 adffragments%fragments Still allocated: 2 adffragments%nfrag Still allocated: 3 activefrag%initialMOs%irreps%_A%eps Still allocated: 4 initialGeometry%atmdis Still allocated: 5 activefrag%initialMOs%irreps%_A%eigbas Still allocated: 6 rpntou: vertex Still allocated: 7 geopnt: dbound Still allocated: 8 geopnt: vbound Still allocated: 9 geopnt: rwrk Still allocated: 10 xyzuse (GEOPNT) Still allocated: 11 initialGeometry%qp00 Still allocated: 12 initialGeometry%kmatrx Still allocated: 13 initialGeometry%idgvar Still allocated: 14 initialGeometry%gvarvl Still allocated: 15 initialGeometry%mmfree Still allocated: 16 initialGeometry%atname Still allocated: 17 initialGeometry%fframe Still allocated: 18 initialGeometry%zaxis Still allocated: 19 activefrag%initialMOs%irreps%sp Still allocated: 20 C%MOs Still allocated: 21 C%FitCoefs Still allocated: 22 C%geom%frgmap Still allocated: 23 H%MOs Still allocated: 24 H%FitCoefs Still allocated: 25 H%geom%frgmap Still allocated: 26 C%geom%atomtypeIndices Still allocated: 27 C%geom%atomIndices Still allocated: 28 C%geom%atmtyp Still allocated: 29 C%geom%atomtypeEffectiveCharge Still allocated: 30 C%geom%atomtypeTotalCharge Still allocated: 31 C%geom%atmass Still allocated: 32 C%geom%isGhost Still allocated: 33 C%geom%natomt Still allocated: 34 C%geom%initialCoordinates Still allocated: 35 C%geom%Coordinates Still allocated: 36 C%geom%nqptr Still allocated: 37 C%geom%qtch Still allocated: 38 C%geom%qeff Still allocated: 39 C%geom%iat2ityp Still allocated: 40 C%sym%nsetat Still allocated: 41 C%sym%notyps Still allocated: 42 C%sym%noat Still allocated: 43 C%sym%bb Still allocated: 44 C%sym%jsyml Still allocated: 45 C%sym%jasym Still allocated: 46 C%sym%ja1ok Still allocated: 47 C%basis%funcset%nsetpt Still allocated: 48 C%basis%funcset%nqset Still allocated: 49 C%basis%funcset%lqset Still allocated: 50 C%basis%funcset%alfset Still allocated: 51 C%basis%funcset%nsptr Still allocated: 52 C%basis%funcset%nqmax Still allocated: 53 C%basis%funcset%lqmax Still allocated: 54 C%basis%funcset%setnrm Still allocated: 55 C%basis%funcset%Integral Still allocated: 56 C%basis%funcset%kx Still allocated: 57 C%basis%funcset%ky Still allocated: 58 C%basis%funcset%kz Still allocated: 59 C%basis%funcset%kr Still allocated: 60 C%basis%funcset%alf Still allocated: 61 C%basis%funcset%norm Still allocated: 62 C%basis%bradtypint Still allocated: 63 C%basis%bradint Still allocated: 64 C%core%funcset%nsetpt Still allocated: 65 C%core%funcset%nqset Still allocated: 66 C%core%funcset%lqset Still allocated: 67 C%core%funcset%alfset Still allocated: 68 C%core%funcset%nsptr Still allocated: 69 C%core%funcset%nqmax Still allocated: 70 C%core%funcset%lqmax Still allocated: 71 C%core%funcset%setnrm Still allocated: 72 C%core%funcset%Integral Still allocated: 73 C%core%nrcset Still allocated: 74 C%core%nrcorb Still allocated: 75 C%fit%funcset%nsetpt Still allocated: 76 C%fit%funcset%nqset Still allocated: 77 C%fit%funcset%lqset Still allocated: 78 C%fit%funcset%alfset Still allocated: 79 C%fit%funcset%nsptr Still allocated: 80 C%fit%funcset%nqmax Still allocated: 81 C%fit%funcset%lqmax Still allocated: 82 C%fit%funcset%setnrm Still allocated: 83 C%fit%funcset%Integral Still allocated: 84 C%fit%funcset%kx Still allocated: 85 C%fit%funcset%ky Still allocated: 86 C%fit%funcset%kz Still allocated: 87 C%fit%funcset%kr Still allocated: 88 C%fit%funcset%alf Still allocated: 89 C%fit%funcset%norm Still allocated: 90 C%fitna1ptr Still allocated: 91 C%fitiskf Still allocated: 92 C%fitnumcom Still allocated: 93 C%fitcofcom Still allocated: 94 C%fit%fradtypint Still allocated: 95 C%fit%fradint Still allocated: 96 C%sym%nsetat Still allocated: 97 C%sym%notyps Still allocated: 98 C%sym%noat Still allocated: 99 C%sym%bb Still allocated: 100 C%sym%jsyml Still allocated: 101 C%sym%jasym Still allocated: 102 C%sym%ja1ok Still allocated: 103 C%fit%nfset0 Still allocated: 104 C%initialFitCoefs%fullfit Still allocated: 105 C%initialFitCoefs%fitcharges Still allocated: 106 C%initialFitCoefs%fita1 Still allocated: 107 C%initialFitCoefs%fmult Still allocated: 108 C%initialMOs%irreps Still allocated: 109 C%initialMOs%irreps%npart Still allocated: 110 C%initialMOs%irreps%froc_restr Still allocated: 111 C%initialMOs%irreps%sp Still allocated: 112 C%initialMOs%irreps%npart Still allocated: 113 C%initialMOs%irreps%froc_restr Still allocated: 114 C%initialMOs%irreps%sp Still allocated: 115 C%initialMOs%irreps%npart Still allocated: 116 C%initialMOs%irreps%froc_restr Still allocated: 117 C%initialMOs%irreps%sp Still allocated: 118 C%initialMOs%irreps%npart Still allocated: 119 C%initialMOs%irreps%froc_restr Still allocated: 120 C%initialMOs%irreps%sp Still allocated: 121 C%initialMOs%irreps%_A%froc Still allocated: 122 C%initialMOs%irreps%_A%eps Still allocated: 123 C%initialMOs%irreps%_A%eigbas Still allocated: 124 C%initialMOs%irreps%_A%froc Still allocated: 125 C%initialMOs%irreps%_A%eps Still allocated: 126 C%initialMOs%irreps%_A%eigbas Still allocated: 127 C%initialMOs%irreps%_A%froc Still allocated: 128 C%initialMOs%irreps%_A%eps Still allocated: 129 C%initialMOs%irreps%_A%eigbas Still allocated: 130 C%initialMOs%irreps%_A%froc Still allocated: 131 C%initialMOs%irreps%_A%eps Still allocated: 132 C%initialMOs%irreps%_A%eigbas Still allocated: 133 H%geom%atomtypeIndices Still allocated: 134 H%geom%atomIndices Still allocated: 135 H%geom%atmtyp Still allocated: 136 H%geom%atomtypeEffectiveCharge Still allocated: 137 H%geom%atomtypeTotalCharge Still allocated: 138 H%geom%atmass Still allocated: 139 H%geom%isGhost Still allocated: 140 H%geom%natomt Still allocated: 141 H%geom%initialCoordinates Still allocated: 142 H%geom%Coordinates Still allocated: 143 H%geom%nqptr Still allocated: 144 H%geom%qtch Still allocated: 145 H%geom%qeff Still allocated: 146 H%geom%iat2ityp Still allocated: 147 H%sym%nsetat Still allocated: 148 H%sym%notyps Still allocated: 149 H%sym%noat Still allocated: 150 H%sym%bb Still allocated: 151 H%sym%jsyml Still allocated: 152 H%sym%jasym Still allocated: 153 H%sym%ja1ok Still allocated: 154 H%basis%funcset%nsetpt Still allocated: 155 H%basis%funcset%nqset Still allocated: 156 H%basis%funcset%lqset Still allocated: 157 H%basis%funcset%alfset Still allocated: 158 H%basis%funcset%nsptr Still allocated: 159 H%basis%funcset%nqmax Still allocated: 160 H%basis%funcset%lqmax Still allocated: 161 H%basis%funcset%setnrm Still allocated: 162 H%basis%funcset%Integral Still allocated: 163 H%basis%funcset%kx Still allocated: 164 H%basis%funcset%ky Still allocated: 165 H%basis%funcset%kz Still allocated: 166 H%basis%funcset%kr Still allocated: 167 H%basis%funcset%alf Still allocated: 168 H%basis%funcset%norm Still allocated: 169 H%basis%bradtypint Still allocated: 170 H%basis%bradint Still allocated: 171 H%core%funcset%nsetpt Still allocated: 172 H%core%funcset%nqset Still allocated: 173 H%core%funcset%lqset Still allocated: 174 H%core%funcset%alfset Still allocated: 175 H%core%funcset%nsptr Still allocated: 176 H%core%funcset%nqmax Still allocated: 177 H%core%funcset%lqmax Still allocated: 178 H%core%funcset%setnrm Still allocated: 179 H%core%funcset%Integral Still allocated: 180 H%core%nrcset Still allocated: 181 H%core%nrcorb Still allocated: 182 H%fit%funcset%nsetpt Still allocated: 183 H%fit%funcset%nqset Still allocated: 184 H%fit%funcset%lqset Still allocated: 185 H%fit%funcset%alfset Still allocated: 186 H%fit%funcset%nsptr Still allocated: 187 H%fit%funcset%nqmax Still allocated: 188 H%fit%funcset%lqmax Still allocated: 189 H%fit%funcset%setnrm Still allocated: 190 H%fit%funcset%Integral Still allocated: 191 H%fit%funcset%kx Still allocated: 192 H%fit%funcset%ky Still allocated: 193 H%fit%funcset%kz Still allocated: 194 H%fit%funcset%kr Still allocated: 195 H%fit%funcset%alf Still allocated: 196 H%fit%funcset%norm Still allocated: 197 H%fitna1ptr Still allocated: 198 H%fitiskf Still allocated: 199 H%fitnumcom Still allocated: 200 H%fitcofcom Still allocated: 201 H%fit%fradtypint Still allocated: 202 H%fit%fradint Still allocated: 203 H%sym%nsetat Still allocated: 204 H%sym%notyps Still allocated: 205 H%sym%noat Still allocated: 206 H%sym%bb Still allocated: 207 H%sym%jsyml Still allocated: 208 H%sym%jasym Still allocated: 209 H%sym%ja1ok Still allocated: 210 H%fit%nfset0 Still allocated: 211 H%initialFitCoefs%fullfit Still allocated: 212 H%initialFitCoefs%fitcharges Still allocated: 213 H%initialFitCoefs%fita1 Still allocated: 214 H%initialFitCoefs%fmult Still allocated: 215 H%initialMOs%irreps Still allocated: 216 H%initialMOs%irreps%npart Still allocated: 217 H%initialMOs%irreps%froc_restr Still allocated: 218 H%initialMOs%irreps%sp Still allocated: 219 H%initialMOs%irreps%_A%froc Still allocated: 220 H%initialMOs%irreps%_A%eps Still allocated: 221 H%initialMOs%irreps%_A%eigbas Still allocated: 222 points: cell Still allocated: 223 genpt.d90:qptyp Still allocated: 224 initialGeometry%zmatrx Still allocated: 225 initialGeometry%xyzatm Still allocated: 226 initialGeometry%atomtypeEffectiveCharge Still allocated: 227 initialGeometry%atomtypeTotalCharge Still allocated: 228 initialGeometry%qatyp Still allocated: 229 geopnt: iwrk Still allocated: 230 initialGeometry%atmtyp Still allocated: 231 initialGeometry%natomt Still allocated: 232 initialGeometry%atmass Still allocated: 233 initialGeometry%llatom Still allocated: 234 initialGeometry%inpatm Still allocated: 235 initialGeometry%idfree Still allocated: 236 genpt.d90:xyz Still allocated: 237 genpt.d90:lspher Still allocated: 238 genpt.d90:qqq Still allocated: 239 C%initialFitCoefs%fullfit Still allocated: 240 C%initialFitCoefs%fitcharges Still allocated: 241 C%initialFitCoefs%fita1 Still allocated: 242 C%initialFitCoefs%fmult Still allocated: 243 C%initialMOs%irreps Still allocated: 244 C%initialMOs%irreps%npart Still allocated: 245 C%initialMOs%irreps%froc_restr Still allocated: 246 C%initialMOs%irreps%sp Still allocated: 247 C%initialMOs%irreps%_A%froc Still allocated: 248 C%initialMOs%irreps%_A%eps Still allocated: 249 C%initialMOs%irreps%_A%eigbas Still allocated: 250 C%initialMOs%irreps%npart Still allocated: 251 C%initialMOs%irreps%froc_restr Still allocated: 252 C%initialMOs%irreps%sp Still allocated: 253 C%initialMOs%irreps%_A%froc Still allocated: 254 C%initialMOs%irreps%_A%eps Still allocated: 255 C%initialMOs%irreps%_A%eigbas Still allocated: 256 C%initialMOs%irreps%npart Still allocated: 257 C%initialMOs%irreps%froc_restr Still allocated: 258 C%initialMOs%irreps%sp Still allocated: 259 C%initialMOs%irreps%_A%froc Still allocated: 260 C%initialMOs%irreps%_A%eps Still allocated: 261 C%initialMOs%irreps%_A%eigbas Still allocated: 262 C%initialMOs%irreps%npart Still allocated: 263 C%initialMOs%irreps%froc_restr Still allocated: 264 C%initialMOs%irreps%sp Still allocated: 265 C%initialMOs%irreps%_A%froc Still allocated: 266 C%initialMOs%irreps%_A%eps Still allocated: 267 C%initialMOs%irreps%_A%eigbas Still allocated: 268 C%initialFitCoefs%fullfit Still allocated: 269 C%initialFitCoefs%fitcharges Still allocated: 270 C%initialFitCoefs%fita1 Still allocated: 271 C%initialFitCoefs%fmult Still allocated: 272 C%initialMOs%irreps Still allocated: 273 C%initialMOs%irreps%npart Still allocated: 274 C%initialMOs%irreps%froc_restr Still allocated: 275 C%initialMOs%irreps%sp Still allocated: 276 C%initialMOs%irreps%_A%froc Still allocated: 277 C%initialMOs%irreps%_A%eps Still allocated: 278 C%initialMOs%irreps%_A%eigbas Still allocated: 279 C%initialMOs%irreps%npart Still allocated: 280 C%initialMOs%irreps%froc_restr Still allocated: 281 C%initialMOs%irreps%sp Still allocated: 282 C%initialMOs%irreps%_A%froc Still allocated: 283 C%initialMOs%irreps%_A%eps Still allocated: 284 C%initialMOs%irreps%_A%eigbas Still allocated: 285 C%initialMOs%irreps%npart Still allocated: 286 C%initialMOs%irreps%froc_restr Still allocated: 287 C%initialMOs%irreps%sp Still allocated: 288 C%initialMOs%irreps%_A%froc Still allocated: 289 C%initialMOs%irreps%_A%eps Still allocated: 290 C%initialMOs%irreps%_A%eigbas Still allocated: 291 C%initialMOs%irreps%npart Still allocated: 292 C%initialMOs%irreps%froc_restr Still allocated: 293 C%initialMOs%irreps%sp Still allocated: 294 C%initialMOs%irreps%_A%froc Still allocated: 295 C%initialMOs%irreps%_A%eps Still allocated: 296 C%initialMOs%irreps%_A%eigbas Still allocated: 297 C%initialFitCoefs%fullfit Still allocated: 298 C%initialFitCoefs%fitcharges Still allocated: 299 C%initialFitCoefs%fita1 Still allocated: 300 C%initialFitCoefs%fmult Still allocated: 301 C%initialMOs%irreps Still allocated: 302 C%initialMOs%irreps%npart Still allocated: 303 C%initialMOs%irreps%froc_restr Still allocated: 304 C%initialMOs%irreps%sp Still allocated: 305 C%initialMOs%irreps%_A%froc Still allocated: 306 C%initialMOs%irreps%_A%eps Still allocated: 307 C%initialMOs%irreps%_A%eigbas Still allocated: 308 C%initialMOs%irreps%npart Still allocated: 309 C%initialMOs%irreps%froc_restr Still allocated: 310 C%initialMOs%irreps%sp Still allocated: 311 C%initialMOs%irreps%_A%froc Still allocated: 312 C%initialMOs%irreps%_A%eps Still allocated: 313 C%initialMOs%irreps%_A%eigbas Still allocated: 314 C%initialMOs%irreps%npart Still allocated: 315 C%initialMOs%irreps%froc_restr Still allocated: 316 C%initialMOs%irreps%sp Still allocated: 317 C%initialMOs%irreps%_A%froc Still allocated: 318 C%initialMOs%irreps%_A%eps Still allocated: 319 C%initialMOs%irreps%_A%eigbas Still allocated: 320 C%initialMOs%irreps%npart Still allocated: 321 C%initialMOs%irreps%froc_restr Still allocated: 322 C%initialMOs%irreps%sp Still allocated: 323 C%initialMOs%irreps%_A%froc Still allocated: 324 C%initialMOs%irreps%_A%eps Still allocated: 325 C%initialMOs%irreps%_A%eigbas Still allocated: 326 C%initialFitCoefs%fullfit Still allocated: 327 C%initialFitCoefs%fitcharges Still allocated: 328 C%initialFitCoefs%fita1 Still allocated: 329 C%initialFitCoefs%fmult Still allocated: 330 C%initialMOs%irreps Still allocated: 331 C%initialMOs%irreps%npart Still allocated: 332 C%initialMOs%irreps%froc_restr Still allocated: 333 C%initialMOs%irreps%sp Still allocated: 334 C%initialMOs%irreps%_A%froc Still allocated: 335 C%initialMOs%irreps%_A%eps Still allocated: 336 C%initialMOs%irreps%_A%eigbas Still allocated: 337 C%initialMOs%irreps%npart Still allocated: 338 C%initialMOs%irreps%froc_restr Still allocated: 339 C%initialMOs%irreps%sp Still allocated: 340 C%initialMOs%irreps%_A%froc Still allocated: 341 C%initialMOs%irreps%_A%eps Still allocated: 342 C%initialMOs%irreps%_A%eigbas Still allocated: 343 C%initialMOs%irreps%npart Still allocated: 344 C%initialMOs%irreps%froc_restr Still allocated: 345 C%initialMOs%irreps%sp Still allocated: 346 C%initialMOs%irreps%_A%froc Still allocated: 347 C%initialMOs%irreps%_A%eps Still allocated: 348 C%initialMOs%irreps%_A%eigbas Still allocated: 349 C%initialMOs%irreps%npart Still allocated: 350 C%initialMOs%irreps%froc_restr Still allocated: 351 C%initialMOs%irreps%sp Still allocated: 352 C%initialMOs%irreps%_A%froc Still allocated: 353 C%initialMOs%irreps%_A%eps Still allocated: 354 C%initialMOs%irreps%_A%eigbas Still allocated: 355 C%initialFitCoefs%fullfit Still allocated: 356 C%initialFitCoefs%fitcharges Still allocated: 357 C%initialFitCoefs%fita1 Still allocated: 358 C%initialFitCoefs%fmult Still allocated: 359 C%initialMOs%irreps Still allocated: 360 C%initialMOs%irreps%npart Still allocated: 361 C%initialMOs%irreps%froc_restr Still allocated: 362 C%initialMOs%irreps%sp Still allocated: 363 C%initialMOs%irreps%_A%froc Still allocated: 364 C%initialMOs%irreps%_A%eps Still allocated: 365 C%initialMOs%irreps%_A%eigbas Still allocated: 366 C%initialMOs%irreps%npart Still allocated: 367 C%initialMOs%irreps%froc_restr Still allocated: 368 C%initialMOs%irreps%sp Still allocated: 369 C%initialMOs%irreps%_A%froc Still allocated: 370 C%initialMOs%irreps%_A%eps Still allocated: 371 C%initialMOs%irreps%_A%eigbas Still allocated: 372 C%initialMOs%irreps%npart Still allocated: 373 C%initialMOs%irreps%froc_restr Still allocated: 374 C%initialMOs%irreps%sp Still allocated: 375 C%initialMOs%irreps%_A%froc Still allocated: 376 C%initialMOs%irreps%_A%eps Still allocated: 377 C%initialMOs%irreps%_A%eigbas Still allocated: 378 C%initialMOs%irreps%npart Still allocated: 379 C%initialMOs%irreps%froc_restr Still allocated: 380 C%initialMOs%irreps%sp Still allocated: 381 C%initialMOs%irreps%_A%froc Still allocated: 382 C%initialMOs%irreps%_A%eps Still allocated: 383 C%initialMOs%irreps%_A%eigbas Still allocated: 384 C%initialFitCoefs%fullfit Still allocated: 385 C%initialFitCoefs%fitcharges Still allocated: 386 C%initialFitCoefs%fita1 Still allocated: 387 C%initialFitCoefs%fmult Still allocated: 388 C%initialMOs%irreps Still allocated: 389 C%initialMOs%irreps%npart Still allocated: 390 C%initialMOs%irreps%froc_restr Still allocated: 391 C%initialMOs%irreps%sp Still allocated: 392 C%initialMOs%irreps%_A%froc Still allocated: 393 C%initialMOs%irreps%_A%eps Still allocated: 394 C%initialMOs%irreps%_A%eigbas Still allocated: 395 C%initialMOs%irreps%npart Still allocated: 396 C%initialMOs%irreps%froc_restr Still allocated: 397 C%initialMOs%irreps%sp Still allocated: 398 C%initialMOs%irreps%_A%froc Still allocated: 399 C%initialMOs%irreps%_A%eps Still allocated: 400 C%initialMOs%irreps%_A%eigbas Still allocated: 401 C%initialMOs%irreps%npart Still allocated: 402 C%initialMOs%irreps%froc_restr Still allocated: 403 C%initialMOs%irreps%sp Still allocated: 404 C%initialMOs%irreps%_A%froc Still allocated: 405 C%initialMOs%irreps%_A%eps Still allocated: 406 C%initialMOs%irreps%_A%eigbas Still allocated: 407 C%initialMOs%irreps%npart Still allocated: 408 C%initialMOs%irreps%froc_restr Still allocated: 409 C%initialMOs%irreps%sp Still allocated: 410 C%initialMOs%irreps%_A%froc Still allocated: 411 C%initialMOs%irreps%_A%eps Still allocated: 412 C%initialMOs%irreps%_A%eigbas Still allocated: 413 C%initialFitCoefs%fullfit Still allocated: 414 C%initialFitCoefs%fitcharges Still allocated: 415 C%initialFitCoefs%fita1 Still allocated: 416 C%initialFitCoefs%fmult Still allocated: 417 C%initialMOs%irreps Still allocated: 418 C%initialMOs%irreps%npart Still allocated: 419 C%initialMOs%irreps%froc_restr Still allocated: 420 C%initialMOs%irreps%sp Still allocated: 421 C%initialMOs%irreps%_A%froc Still allocated: 422 C%initialMOs%irreps%_A%eps Still allocated: 423 C%initialMOs%irreps%_A%eigbas Still allocated: 424 C%initialMOs%irreps%npart Still allocated: 425 C%initialMOs%irreps%froc_restr Still allocated: 426 C%initialMOs%irreps%sp Still allocated: 427 C%initialMOs%irreps%_A%froc Still allocated: 428 C%initialMOs%irreps%_A%eps Still allocated: 429 C%initialMOs%irreps%_A%eigbas Still allocated: 430 C%initialMOs%irreps%npart Still allocated: 431 C%initialMOs%irreps%froc_restr Still allocated: 432 C%initialMOs%irreps%sp Still allocated: 433 C%initialMOs%irreps%_A%froc Still allocated: 434 C%initialMOs%irreps%_A%eps Still allocated: 435 C%initialMOs%irreps%_A%eigbas Still allocated: 436 C%initialMOs%irreps%npart Still allocated: 437 C%initialMOs%irreps%froc_restr Still allocated: 438 C%initialMOs%irreps%sp Still allocated: 439 C%initialMOs%irreps%_A%froc Still allocated: 440 C%initialMOs%irreps%_A%eps Still allocated: 441 C%initialMOs%irreps%_A%eigbas Still allocated: 442 C%initialFitCoefs%fullfit Still allocated: 443 C%initialFitCoefs%fitcharges Still allocated: 444 C%initialFitCoefs%fita1 Still allocated: 445 C%initialFitCoefs%fmult Still allocated: 446 C%initialMOs%irreps Still allocated: 447 C%initialMOs%irreps%npart Still allocated: 448 C%initialMOs%irreps%froc_restr Still allocated: 449 C%initialMOs%irreps%sp Still allocated: 450 C%initialMOs%irreps%_A%froc Still allocated: 451 C%initialMOs%irreps%_A%eps Still allocated: 452 C%initialMOs%irreps%_A%eigbas Still allocated: 453 C%initialMOs%irreps%npart Still allocated: 454 C%initialMOs%irreps%froc_restr Still allocated: 455 C%initialMOs%irreps%sp Still allocated: 456 C%initialMOs%irreps%_A%froc Still allocated: 457 C%initialMOs%irreps%_A%eps Still allocated: 458 C%initialMOs%irreps%_A%eigbas Still allocated: 459 C%initialMOs%irreps%npart Still allocated: 460 C%initialMOs%irreps%froc_restr Still allocated: 461 C%initialMOs%irreps%sp Still allocated: 462 C%initialMOs%irreps%_A%froc Still allocated: 463 C%initialMOs%irreps%_A%eps Still allocated: 464 C%initialMOs%irreps%_A%eigbas Still allocated: 465 C%initialMOs%irreps%npart Still allocated: 466 C%initialMOs%irreps%froc_restr Still allocated: 467 C%initialMOs%irreps%sp Still allocated: 468 C%initialMOs%irreps%_A%froc Still allocated: 469 C%initialMOs%irreps%_A%eps Still allocated: 470 C%initialMOs%irreps%_A%eigbas Still allocated: 471 C%initialFitCoefs%fullfit Still allocated: 472 C%initialFitCoefs%fitcharges Still allocated: 473 C%initialFitCoefs%fita1 Still allocated: 474 C%initialFitCoefs%fmult Still allocated: 475 C%initialMOs%irreps Still allocated: 476 C%initialMOs%irreps%npart Still allocated: 477 C%initialMOs%irreps%froc_restr Still allocated: 478 C%initialMOs%irreps%sp Still allocated: 479 C%initialMOs%irreps%_A%froc Still allocated: 480 C%initialMOs%irreps%_A%eps Still allocated: 481 C%initialMOs%irreps%_A%eigbas Still allocated: 482 C%initialMOs%irreps%npart Still allocated: 483 C%initialMOs%irreps%froc_restr Still allocated: 484 C%initialMOs%irreps%sp Still allocated: 485 C%initialMOs%irreps%_A%froc Still allocated: 486 C%initialMOs%irreps%_A%eps Still allocated: 487 C%initialMOs%irreps%_A%eigbas Still allocated: 488 C%initialMOs%irreps%npart Still allocated: 489 C%initialMOs%irreps%froc_restr Still allocated: 490 C%initialMOs%irreps%sp Still allocated: 491 C%initialMOs%irreps%_A%froc Still allocated: 492 C%initialMOs%irreps%_A%eps Still allocated: 493 C%initialMOs%irreps%_A%eigbas Still allocated: 494 C%initialMOs%irreps%npart Still allocated: 495 C%initialMOs%irreps%froc_restr Still allocated: 496 C%initialMOs%irreps%sp Still allocated: 497 C%initialMOs%irreps%_A%froc Still allocated: 498 C%initialMOs%irreps%_A%eps Still allocated: 499 C%initialMOs%irreps%_A%eigbas Still allocated: 500 global fitcharges Still allocated: 501 H%initialMOs%irreps%_A%eigbas Still allocated: 502 H%initialMOs%irreps%sp Still allocated: 503 activefrag%initialFitCoefs%fullfit Still allocated: 504 activefrag%initialFitCoefs%fmult Still allocated: 505 ScanFrequencies(displ,normalModes) Still allocated: 506 activefrag%initialFitCoefs%fitcharges Still allocated: 507 scangeom%atmtyp Still allocated: 508 scangeom%atname Still allocated: 509 activefrag%initialFitCoefs%fita1 Still allocated: 510 ScanFrequencies(freq...) Still allocated: 511 H%initialMOs%irreps%froc_restr Still allocated: 512 activefrag%initialMOs%irreps%npart Still allocated: 513 fconst.d90:freq Still allocated: 514 H%initialMOs%irreps%npart Still allocated: 515 H%initialMOs%irreps%_A%eps Still allocated: 516 H%initialMOs%irreps%_A%eps Still allocated: 517 H%initialMOs%irreps%_A%froc Still allocated: 518 H%initialMOs%irreps%npart Still allocated: 519 scangeom%idfree Still allocated: 520 H%initialMOs%irreps%froc_restr Still allocated: 521 H%initialMOs%irreps Still allocated: 522 H%initialMOs%irreps%_A%eps Still allocated: 523 genpt.d90:indx Still allocated: 524 H%initialMOs%irreps%_A%eps Still allocated: 525 H%initialMOs%irreps%_A%eps Still allocated: 526 H%initialMOs%irreps%_A%eps Still allocated: 527 H%initialMOs%irreps%_A%eps Still allocated: 528 activefrag%initialMOs%irreps%froc_restr Still allocated: 529 H%initialFitCoefs%fullfit Still allocated: 530 H%initialFitCoefs%fitcharges Still allocated: 531 H%initialFitCoefs%fita1 Still allocated: 532 H%initialFitCoefs%fmult Still allocated: 533 H%initialMOs%irreps Still allocated: 534 H%initialMOs%irreps%npart Still allocated: 535 H%initialMOs%irreps%froc_restr Still allocated: 536 H%initialMOs%irreps%sp Still allocated: 537 H%initialMOs%irreps%_A%froc Still allocated: 538 H%initialMOs%irreps%_A%eps Still allocated: 539 H%initialMOs%irreps%_A%eigbas Still allocated: 540 H%initialFitCoefs%fullfit Still allocated: 541 H%initialFitCoefs%fitcharges Still allocated: 542 H%initialFitCoefs%fita1 Still allocated: 543 H%initialFitCoefs%fmult Still allocated: 544 H%initialMOs%irreps Still allocated: 545 H%initialMOs%irreps%npart Still allocated: 546 H%initialMOs%irreps%froc_restr Still allocated: 547 H%initialMOs%irreps%sp Still allocated: 548 H%initialMOs%irreps%_A%froc Still allocated: 549 H%initialMOs%irreps%_A%eps Still allocated: 550 H%initialMOs%irreps%_A%eigbas Still allocated: 551 H%initialFitCoefs%fullfit Still allocated: 552 H%initialFitCoefs%fitcharges Still allocated: 553 H%initialFitCoefs%fita1 Still allocated: 554 H%initialFitCoefs%fmult Still allocated: 555 H%initialMOs%irreps Still allocated: 556 H%initialMOs%irreps%npart Still allocated: 557 H%initialMOs%irreps%froc_restr Still allocated: 558 H%initialMOs%irreps%sp Still allocated: 559 H%initialMOs%irreps%_A%froc Still allocated: 560 H%initialFitCoefs%fullfit Still allocated: 561 H%initialMOs%irreps%_A%eigbas Still allocated: 562 H%initialFitCoefs%fullfit Still allocated: 563 H%initialFitCoefs%fitcharges Still allocated: 564 H%initialFitCoefs%fita1 Still allocated: 565 H%initialFitCoefs%fmult Still allocated: 566 H%initialMOs%irreps Still allocated: 567 H%initialMOs%irreps%npart Still allocated: 568 H%initialMOs%irreps%froc_restr Still allocated: 569 H%initialMOs%irreps%sp Still allocated: 570 H%initialMOs%irreps%_A%froc Still allocated: 571 H%initialFitCoefs%fullfit Still allocated: 572 H%initialMOs%irreps%_A%eigbas Still allocated: 573 H%initialFitCoefs%fullfit Still allocated: 574 H%initialFitCoefs%fitcharges Still allocated: 575 H%initialFitCoefs%fita1 Still allocated: 576 H%initialFitCoefs%fmult Still allocated: 577 H%initialMOs%irreps Still allocated: 578 H%initialMOs%irreps%npart Still allocated: 579 H%initialMOs%irreps%froc_restr Still allocated: 580 H%initialMOs%irreps%sp Still allocated: 581 H%initialMOs%irreps%_A%froc Still allocated: 582 H%initialFitCoefs%fullfit Still allocated: 583 H%initialMOs%irreps%_A%eigbas Still allocated: 584 H%initialFitCoefs%fullfit Still allocated: 585 H%initialFitCoefs%fitcharges Still allocated: 586 H%initialFitCoefs%fita1 Still allocated: 587 H%initialFitCoefs%fmult Still allocated: 588 H%initialMOs%irreps Still allocated: 589 H%initialMOs%irreps%npart Still allocated: 590 H%initialMOs%irreps%froc_restr Still allocated: 591 H%initialMOs%irreps%sp Still allocated: 592 H%initialMOs%irreps%_A%froc Still allocated: 593 H%initialMOs%irreps%_A%eigbas Still allocated: 594 H%initialMOs%irreps%_A%eigbas Still allocated: 595 H%initialMOs%irreps%_A%eigbas Still allocated: 596 H%initialFitCoefs%fitcharges Still allocated: 597 H%initialFitCoefs%fita1 Still allocated: 598 H%initialFitCoefs%fmult Still allocated: 599 H%initialMOs%irreps Still allocated: 600 H%initialMOs%irreps%npart Still allocated: 601 H%initialMOs%irreps%froc_restr Still allocated: 602 H%initialMOs%irreps%sp Still allocated: 603 H%initialMOs%irreps%_A%froc Still allocated: 604 H%initialFitCoefs%fita1 Still allocated: 605 H%initialFitCoefs%fita1 Still allocated: 606 H%initialMOs%irreps%_A%froc Still allocated: 607 H%initialFitCoefs%fitcharges Still allocated: 608 H%initialFitCoefs%fitcharges Still allocated: 609 H%initialFitCoefs%fmult Still allocated: 610 H%initialMOs%irreps Still allocated: 611 H%initialFitCoefs%fmult Still allocated: 612 ScanFrequencies(frqsym) Still allocated: 613 H%initialMOs%irreps%sp Still allocated: 614 scangeom%idgvar Still allocated: 615 geopt(egradz) Still allocated: 616 scangeom%kmatrx Still allocated: 617 H%initialFitCoefs%fullfit Still allocated: 618 C%initialMOs%irreps%_A%eigbas Still allocated: 619 scangeom%qatyp Still allocated: 620 scangeom%natomt Still allocated: 621 scangeom%mmfree Still allocated: 622 C%initialMOs%irreps%_A%eps Still allocated: 623 geopt.d90:gstepz Still allocated: 624 C%initialFitCoefs%fitcharges Still allocated: 625 scangeom%llatom Still allocated: 626 scangeom%inpatm Still allocated: 627 scangeom%atomtypeTotalCharge Still allocated: 628 C%initialMOs%irreps%_A%eigbas Still allocated: 629 activefrag%fit%funcset%kx Still allocated: 630 C%initialMOs%irreps%froc_restr Still allocated: 631 C%initialMOs%irreps%_A%froc Still allocated: 632 activefrag%initialMOs%irreps%_A%froc Still allocated: 633 scangeom%atomtypeEffectiveCharge Still allocated: 634 C%initialMOs%irreps%_A%froc Still allocated: 635 scangeom%qp00 Still allocated: 636 H%initialFitCoefs%fita1 Still allocated: 637 C%initialMOs%irreps%sp Still allocated: 638 scangeom%atmass Still allocated: 639 genpt.d90:rspher Still allocated: 640 genpt.d90:iiqtyp Still allocated: 641 scangeom%xyzatm Still allocated: 642 H%initialFitCoefs%fmult Still allocated: 643 H%initialFitCoefs%fitcharges Still allocated: 644 scangeom%fframe Still allocated: 645 C%initialMOs%irreps%_A%eps Still allocated: 646 H%initialMOs%irreps Still allocated: 647 scangeom%gvarvl Still allocated: 648 C%initialFitCoefs%fita1 Still allocated: 649 C%initialMOs%irreps%npart Still allocated: 650 C%initialMOs%irreps%sp Still allocated: 651 C%initialMOs%irreps%froc_restr Still allocated: 652 C%initialFitCoefs%fmult Still allocated: 653 scangeom%zmatrx Still allocated: 654 scangeom%zaxis Still allocated: 655 C%initialFitCoefs%fullfit Still allocated: 656 scangeom%atmdis Still allocated: 657 C%initialMOs%irreps%npart Still allocated: 658 C%initialMOs%irreps%_A%froc Still allocated: 659 geopt(egradf) Still allocated: 660 activefrag%fit%funcset%ky Still allocated: 661 activefrag%fit%funcset%kz Still allocated: 662 activefrag%fit%funcset%kr Still allocated: 663 activefrag%fit%fradtypint Still allocated: 664 C%initialMOs%irreps%sp Still allocated: 665 activefrag%initialFitCoefs%fullfit Still allocated: 666 activefrag%fit%funcset%Integral Still allocated: 667 geopt.d90:gstepc Still allocated: 668 C%initialMOs%irreps Still allocated: 669 amol (egradc) Still allocated: 670 geopt(dzdc) Still allocated: 671 geopt(vfree) Still allocated: 672 C%initialMOs%irreps%froc_restr Still allocated: 673 H%initialMOs%irreps%npart Still allocated: 674 C%initialMOs%irreps%npart Still allocated: 675 C%initialMOs%irreps%_A%eigbas Still allocated: 676 C%initialMOs%irreps%_A%eps Still allocated: 677 C%initialMOs%irreps%_A%froc Still allocated: 678 H%initialMOs%irreps%sp Still allocated: 679 H%initialMOs%irreps%_A%froc Still allocated: 680 H%initialMOs%irreps%_A%eps Still allocated: 681 H%initialMOs%irreps%_A%eigbas Still allocated: 682 H%initialMOs%irreps%froc_restr Still allocated: 683 C%initialMOs%irreps%sp Still allocated: 684 C%initialMOs%irreps%froc_restr Still allocated: 685 C%initialMOs%irreps%npart Still allocated: 686 C%initialMOs%irreps%_A%eigbas Still allocated: 687 C%initialMOs%irreps%_A%eps Still allocated: 688 activefrag%MOs Still allocated: 689 activefrag%FitCoefs Still allocated: 690 activefrag%geom%frgmap Still allocated: 691 activefrag%geom%atomtypeIndices Still allocated: 692 activefrag%geom%atomIndices Still allocated: 693 activefrag%geom%atmtyp Still allocated: 694 activefrag%geom%atomtypeEffectiveCharge Still allocated: 695 activefrag%geom%atomtypeTotalCharge Still allocated: 696 activefrag%geom%atmass Still allocated: 697 activefrag%geom%isGhost Still allocated: 698 activefrag%geom%natomt Still allocated: 699 activefrag%geom%initialCoordinates Still allocated: 700 activefrag%geom%Coordinates Still allocated: 701 activefrag%fit%funcset%setnrm Still allocated: 702 activefrag%fitcofcom Still allocated: 703 activefrag%fit%fradint Still allocated: 704 activefrag%fit%funcset%alf Still allocated: 705 activefrag%basis%funcset%nsetpt Still allocated: 706 activefrag%basis%funcset%nqset Still allocated: 707 activefrag%basis%funcset%lqset Still allocated: 708 activefrag%basis%funcset%alfset Still allocated: 709 activefrag%geom%iat2ityp Still allocated: 710 activefrag%geom%qeff Still allocated: 711 activefrag%geom%qtch Still allocated: 712 activefrag%geom%nqptr Still allocated: 713 activefrag%fit%funcset%norm Still allocated: 714 activefrag%basis%funcset%nsptr Still allocated: 715 activefrag%basis%funcset%nqmax Still allocated: 716 activefrag%basis%funcset%lqmax Still allocated: 717 activefrag%basis%funcset%setnrm Still allocated: 718 activefrag%basis%funcset%Integral Still allocated: 719 activefrag%basis%funcset%kx Still allocated: 720 activefrag%basis%funcset%norm Still allocated: 721 activefrag%basis%funcset%alf Still allocated: 722 activefrag%core%funcset%nsetpt Still allocated: 723 activefrag%core%funcset%nqset Still allocated: 724 activefrag%core%funcset%lqset Still allocated: 725 activefrag%core%funcset%alfset Still allocated: 726 activefrag%basis%bradint Still allocated: 727 activefrag%basis%bradtypint Still allocated: 728 activefrag%basis%funcset%kr Still allocated: 729 activefrag%basis%funcset%kz Still allocated: 730 activefrag%basis%funcset%ky Still allocated: 731 activefrag%core%nrcset Still allocated: 732 activefrag%core%nrcorb Still allocated: 733 activefrag%fit%funcset%nsetpt Still allocated: 734 activefrag%fit%funcset%nqset Still allocated: 735 activefrag%fit%funcset%lqset Still allocated: 736 activefrag%fit%funcset%alfset Still allocated: 737 activefrag%core%funcset%Integral Still allocated: 738 activefrag%core%funcset%setnrm Still allocated: 739 activefrag%core%funcset%lqmax Still allocated: 740 activefrag%core%funcset%nqmax Still allocated: 741 activefrag%core%funcset%nsptr Still allocated: 742 activefrag%fit%funcset%nsptr Still allocated: 743 activefrag%fit%funcset%nqmax Still allocated: 744 activefrag%fit%funcset%lqmax Still allocated: 745 activefrag%fit%nfset0 Still allocated: 746 activefrag%sym%nsetat Still allocated: 747 activefrag%sym%notyps Still allocated: 748 activefrag%sym%noat Still allocated: 749 activefrag%sym%bb Still allocated: 750 activefrag%sym%jsyml Still allocated: 751 activefrag%sym%jasym Still allocated: 752 activefrag%sym%ja1ok Still allocated: 753 activefrag%sym%nsetat Still allocated: 754 activefrag%sym%notyps Still allocated: 755 activefrag%sym%noat Still allocated: 756 activefrag%sym%bb Still allocated: 757 activefrag%sym%jsyml Still allocated: 758 activefrag%sym%jasym Still allocated: 759 activefrag%sym%ja1ok Still allocated: 760 activefrag%fitna1ptr Still allocated: 761 activefrag%fitiskf Still allocated: 762 activefrag%fitnumcom Still allocated: 763 activefrag%initialFitCoefs%fmult Still allocated: 764 activefrag%initialFitCoefs%fitcharges Still allocated: 765 activefrag%initialFitCoefs%fita1 Still allocated: 766 activefrag%initialMOs%irreps Still allocated: 767 activefrag%initialMOs%irreps%npart Still allocated: 768 activefrag%initialMOs%irreps%froc_restr Still allocated: 769 activefrag%initialMOs%irreps%sp Still allocated: 770 activefrag%initialMOs%irreps%_A%froc Still allocated: 771 activefrag%initialMOs%irreps%_A%eps Still allocated: 772 activefrag%initialMOs%irreps%_A%eigbas Still allocated: 773 activefrag%initialMOs%irreps ******************************************************************************* A D F E X I T ============ Timer stack: ------------ Geop.Genp.Genp.Rpnt.rpntou Geop.Genp.Genp.geopnt Geop.Genp.Genp.points Geop.fconst ============ Boundaries 1. RPNTOU Current Execution Stack has 8 elements Last to be Executed : ADF Stack of Active SubPrograms: ---------------------------- GEOPNT GENPT DOSINGLEPOINT SCANFREQUENCIES FCONST GEOPT AMOL ADF ================= Timing Statistics ================= Total Used : CPU= 14684.74 System= 123.80 Elapsed= 14856.00 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 INIT ................ 0.01 0.00 0.00 0.00 0.03 0.00 1 GEOMET ................ 0.07 0.00 0.34 0.28 0.44 0.00 1 FRAGM ................ 0.08 0.00 0.01 0.01 0.13 0.00 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.00 0.00 0.00 0.01 0.00 62 MAINSY ................ 0.05 0.02 0.01 0.60 0.07 0.03 62 SYMFIT ................ 0.06 0.03 0.00 0.01 0.06 0.03 62 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 62 SYMORB ................ 0.01 0.00 0.00 0.00 0.01 0.00 62 FITINT ................ 5.53 2.34 0.00 0.04 5.55 2.32 62 CLSMAT ................ 0.02 0.01 0.00 0.01 0.02 0.01 62 ORTHON ................ 0.05 0.02 0.00 0.00 0.05 0.02 62 ETALOW ................ 0.00 0.00 0.00 0.00 0.00 0.00 61 GENPT ................ 8.52 3.54 0.37 18.30 8.93 3.66 61 PTBAS ................ 1.26 0.52 0.00 0.16 1.27 0.52 625 FOCKY ................ 15.25 64.91 0.02 10.74 15.32 64.44 625 FOCKTR ................ 0.00 0.01 0.00 0.01 0.00 0.01 625 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 625 SDIIS ................ 0.01 0.03 0.00 0.09 0.01 0.04 625 EMERGE ................ 0.02 0.10 0.00 0.12 0.03 0.12 61 TOTEN ................ 52.81 21.94 1.23 60.62 54.22 22.26 61 POPAN ................ 0.01 0.00 0.00 0.04 0.02 0.01 61 DEBYE ................ 0.04 0.02 0.00 0.00 0.04 0.02 61 INPUTE ................ 0.00 0.00 0.00 0.01 0.00 0.00 61 SYMORE ................ 0.00 0.00 0.00 0.00 0.00 0.00 122 METS ................ 0.00 0.00 0.00 0.00 0.00 0.00 61 CETS ................ 0.01 0.00 0.00 0.00 0.01 0.00 122 ELNRGY ................ 7.18 5.97 0.07 6.46 7.25 5.95 61 ENGRAD ................ 1.15 0.48 0.04 1.96 1.19 0.49 60 FCONST ................ 0.06 0.02 0.00 0.08 0.07 0.03 1 EXIT PROCEDURE ......... 4.70 0.03 0.55 0.44 5.54 0.04 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) 7 SEQ BINA LOCAL NORMAL $UNKNOWN 8 SEQ BINA LOCAL NORMAL $UNKNOWN 9 SEQ BINA LOCAL NORMAL $UNKNOWN Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.0% of 15840342 *4k bytes Output: 0.4% of 3193787 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 54594821 with 52535 conflicts ( 0.10%) *************************************************************************************************** (LOGFILE) <10:45:34> ADF 2007.01 RunTime: Oct30-2007 10:45:34 <10:45:34> Hydrogen (SZ) <10:45:34> RunType : CREATE <10:45:34> Net Charge: 0 (Nuclei minus Electrons) <10:45:34> Symmetry : ATOM <10:45:34> >>>> CORORT <10:45:34> >>>> FITINT <10:45:34> >>>> CLSMAT <10:45:34> >>>> ORTHON <10:45:34> >>>> GENPT <10:45:34> Acc.Num.Int.= 10.000 <10:45:34> Block Length= 34 <10:45:34> >>>> PTBAS <10:45:34> >>>> CYCLE <10:45:34> 1 <10:45:34> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:34> SCF converged <10:45:34> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:34> Solutions with partially occupied orbitals may not be <10:45:34> lowest in energy. You might consider lowering the <10:45:34> symmetry in the input and explicitly specifying integer <10:45:34> occupations. In that case always check that you obtain <10:45:34> an aufbau solution. <10:45:35> >>>> COREPS <10:45:35> >>>> POPAN <10:45:35> >>>> DEBYE <10:45:35> NORMAL TERMINATION <10:45:35> END <10:45:35> ADF 2007.01 RunTime: Oct30-2007 10:45:35 <10:45:35> Carbon (SZ) <10:45:35> RunType : CREATE <10:45:35> Net Charge: 0 (Nuclei minus Electrons) <10:45:35> Symmetry : ATOM <10:45:35> >>>> CORORT <10:45:35> >>>> FITINT <10:45:35> >>>> CLSMAT <10:45:35> >>>> ORTHON <10:45:35> >>>> GENPT <10:45:35> Acc.Num.Int.= 10.000 <10:45:35> Block Length= 48 <10:45:35> >>>> PTBAS <10:45:35> >>>> CYCLE <10:45:35> 1 <10:45:35> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:35> SCF converged <10:45:36> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:45:36> Solutions with partially occupied orbitals may not be <10:45:36> lowest in energy. You might consider lowering the <10:45:36> symmetry in the input and explicitly specifying integer <10:45:36> occupations. In that case always check that you obtain <10:45:36> an aufbau solution. <10:45:36> >>>> COREPS <10:45:36> >>>> POPAN <10:45:36> >>>> DEBYE <10:45:36> NORMAL TERMINATION <10:45:36> END <10:45:36> ADF 2007.01 RunTime: Oct30-2007 10:45:36 <10:45:36> 1,4-divinyl-benzene, SZ, BLYP <10:45:36> RunType : FREQUENCIES <10:45:36> Net Charge: 0 (Nuclei minus Electrons) <10:45:36> Symmetry : C(2H) <10:45:36> >>>> FRAGM Coordinates in Frequency Displacement 0 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <10:45:37> >>>> CORORT <10:45:37> >>>> FITINT <10:45:42> >>>> CLSMAT <10:45:42> >>>> ORTHON <10:45:42> >>>> GENPT <10:45:42> Acc.Num.Int.= 6.000 <10:45:44> Block Length= 128 <10:45:48> >>>> PTBAS <10:45:48> >>>> CYCLE <10:45:55> 1 <10:46:10> 2 ErrMat 0.12974331 MaxEl -0.03415435 <10:46:26> 3 ErrMat 0.07279227 MaxEl 0.01524074 <10:46:41> 4 ErrMat 0.05845598 MaxEl -0.02644805 <10:46:57> 5 ErrMat 0.02965813 MaxEl -0.00645333 <10:47:12> 6 ErrMat 0.00380621 MaxEl -0.00087439 <10:47:27> 7 ErrMat 0.00027826 MaxEl 0.00009179 <10:47:43> 8 ErrMat 0.00010686 MaxEl 0.00003615 <10:47:58> 9 ErrMat 0.00003297 MaxEl -0.00000906 <10:48:14> 10 ErrMat 0.00000418 MaxEl -0.00000098 <10:48:14> SCF converged <10:48:29> 11 ErrMat 0.00000080 MaxEl 0.00000024 <10:48:29> >>>> TOTEN <10:49:23> >>>> POPAN <10:49:23> >>>> DEBYE <10:49:23> >>>> AMETS <10:49:24> >>>> ENGRAD Coordinates in Frequency Displacement 1 Atom X Y Z (Angstrom) 1.C -1.285568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <10:49:39> >>>> CORORT <10:49:39> >>>> FITINT <10:49:45> >>>> CLSMAT <10:49:45> >>>> ORTHON <10:49:45> >>>> GENPT <10:49:45> Acc.Num.Int.= 6.000 <10:49:50> Block Length= 128 <10:49:53> >>>> PTBAS <10:49:54> >>>> CYCLE <10:50:08> 1 <10:50:23> 2 ErrMat 0.00122206 MaxEl 0.00031807 <10:50:38> 3 ErrMat 0.00055917 MaxEl -0.00011604 <10:50:53> 4 ErrMat 0.00048599 MaxEl 0.00022809 <10:51:08> 5 ErrMat 0.00019899 MaxEl -0.00008778 <10:51:24> 6 ErrMat 0.00007197 MaxEl -0.00002184 <10:51:38> 7 ErrMat 0.00001875 MaxEl -0.00000526 <10:51:53> 8 ErrMat 0.00000501 MaxEl 0.00000149 <10:52:08> 9 ErrMat 0.00000217 MaxEl 0.00000077 <10:52:08> SCF converged <10:52:23> 10 ErrMat 0.00000059 MaxEl -0.00000027 <10:52:23> >>>> TOTEN <10:53:16> >>>> POPAN <10:53:16> >>>> DEBYE <10:53:16> >>>> AMETS <10:53:16> >>>> ENGRAD Coordinates in Frequency Displacement 2 Atom X Y Z (Angstrom) 1.C -1.265568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <10:53:32> >>>> CORORT <10:53:32> >>>> FITINT <10:53:37> >>>> CLSMAT <10:53:37> >>>> ORTHON <10:53:37> >>>> GENPT <10:53:37> Acc.Num.Int.= 6.000 <10:53:37> Reusing previous cell geometry for gradient smoothing. <10:53:40> Block Length= 128 <10:53:43> >>>> PTBAS <10:53:44> >>>> CYCLE <10:53:59> 1 <10:54:13> 2 ErrMat 0.00023956 MaxEl 0.00007079 <10:54:28> 3 ErrMat 0.00014606 MaxEl -0.00003781 <10:54:43> 4 ErrMat 0.00010022 MaxEl 0.00005092 <10:54:58> 5 ErrMat 0.00007303 MaxEl -0.00003688 <10:55:13> 6 ErrMat 0.00001330 MaxEl 0.00000493 <10:55:28> 7 ErrMat 0.00000381 MaxEl -0.00000117 <10:55:42> 8 ErrMat 0.00000166 MaxEl -0.00000051 <10:55:43> SCF converged <10:55:57> 9 ErrMat 0.00000044 MaxEl 0.00000021 <10:55:58> >>>> TOTEN <10:56:50> >>>> POPAN <10:56:50> >>>> DEBYE <10:56:50> >>>> AMETS <10:56:51> >>>> ENGRAD Coordinates in Frequency Displacement 3 Atom X Y Z (Angstrom) 1.C -1.275568 0.682949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <10:57:06> >>>> CORORT <10:57:06> >>>> FITINT <10:57:11> >>>> CLSMAT <10:57:11> >>>> ORTHON <10:57:11> >>>> GENPT <10:57:11> Acc.Num.Int.= 6.000 <10:57:12> Reusing previous cell geometry for gradient smoothing. <10:57:15> Block Length= 128 <10:57:18> >>>> PTBAS <10:57:18> >>>> CYCLE <10:57:33> 1 <10:57:48> 2 ErrMat 0.00133667 MaxEl 0.00043791 <10:58:03> 3 ErrMat 0.00059317 MaxEl 0.00017459 <10:58:18> 4 ErrMat 0.00048959 MaxEl -0.00026269 <10:58:33> 5 ErrMat 0.00023744 MaxEl 0.00012183 <10:58:48> 6 ErrMat 0.00004963 MaxEl -0.00001443 <10:59:03> 7 ErrMat 0.00002085 MaxEl -0.00000790 <10:59:18> 8 ErrMat 0.00000590 MaxEl 0.00000181 <10:59:33> 9 ErrMat 0.00000237 MaxEl -0.00000112 <10:59:47> 10 ErrMat 0.00000073 MaxEl 0.00000033 <10:59:48> SCF converged <11:00:03> 11 ErrMat 0.00000028 MaxEl -0.00000010 <11:00:03> >>>> TOTEN <11:00:55> >>>> POPAN <11:00:55> >>>> DEBYE <11:00:55> >>>> AMETS <11:00:55> >>>> ENGRAD Coordinates in Frequency Displacement 4 Atom X Y Z (Angstrom) 1.C -1.275568 0.702949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:01:08> >>>> CORORT <11:01:09> >>>> FITINT <11:01:14> >>>> CLSMAT <11:01:14> >>>> ORTHON <11:01:14> >>>> GENPT <11:01:14> Acc.Num.Int.= 6.000 <11:01:14> Reusing previous cell geometry for gradient smoothing. <11:01:17> Block Length= 128 <11:01:20> >>>> PTBAS <11:01:21> >>>> CYCLE <11:01:35> 1 <11:01:50> 2 ErrMat 0.00019674 MaxEl 0.00006727 <11:02:05> 3 ErrMat 0.00013753 MaxEl 0.00005008 <11:02:20> 4 ErrMat 0.00012036 MaxEl 0.00007352 <11:02:36> 5 ErrMat 0.00003590 MaxEl 0.00001122 <11:02:51> 6 ErrMat 0.00000843 MaxEl -0.00000240 <11:03:06> 7 ErrMat 0.00000432 MaxEl 0.00000129 <11:03:21> 8 ErrMat 0.00000106 MaxEl -0.00000045 <11:03:21> SCF converged <11:03:36> 9 ErrMat 0.00000046 MaxEl 0.00000025 <11:03:36> >>>> TOTEN <11:04:28> >>>> POPAN <11:04:28> >>>> DEBYE <11:04:28> >>>> AMETS <11:04:29> >>>> ENGRAD Coordinates in Frequency Displacement 5 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 -0.010000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:04:44> >>>> CORORT <11:04:44> >>>> FITINT <11:04:49> >>>> CLSMAT <11:04:49> >>>> ORTHON <11:04:49> >>>> GENPT <11:04:49> Acc.Num.Int.= 6.000 <11:04:58> Block Length= 128 <11:05:01> >>>> PTBAS <11:05:02> >>>> CYCLE <11:05:17> 1 <11:05:33> 2 ErrMat 0.00067295 MaxEl 0.00022510 <11:05:48> 3 ErrMat 0.00049337 MaxEl 0.00016833 <11:06:04> 4 ErrMat 0.00046000 MaxEl -0.00023196 <11:06:20> 5 ErrMat 0.00012732 MaxEl 0.00006329 <11:06:35> 6 ErrMat 0.00003958 MaxEl -0.00001623 <11:06:51> 7 ErrMat 0.00002367 MaxEl -0.00001116 <11:07:06> 8 ErrMat 0.00001628 MaxEl -0.00000826 <11:07:22> 9 ErrMat 0.00016726 MaxEl -0.00009050 <11:07:37> 10 ErrMat 0.00001687 MaxEl -0.00000900 <11:07:53> 11 ErrMat 0.00001978 MaxEl -0.00001078 <11:08:08> 12 ErrMat 0.00001980 MaxEl -0.00001069 <11:08:24> 13 ErrMat 0.00002051 MaxEl -0.00001106 <11:08:40> 14 ErrMat 0.00006088 MaxEl -0.00003152 <11:08:55> 15 ErrMat 0.00002968 MaxEl -0.00001336 <11:09:11> 16 ErrMat 0.00003555 MaxEl -0.00001916 <11:09:26> 17 ErrMat 0.00005622 MaxEl -0.00003030 <11:09:42> 18 ErrMat 0.00071564 MaxEl -0.00038636 <11:09:57> 19 ErrMat 0.00006318 MaxEl -0.00003404 <11:10:13> 20 ErrMat 0.00006207 MaxEl -0.00003352 <11:10:28> 21 ErrMat 0.00006716 MaxEl -0.00003633 <11:10:44> 22 ErrMat 0.00008392 MaxEl -0.00003145 <11:11:00> 23 ErrMat 0.00001198 MaxEl 0.00000530 <11:11:15> 24 ErrMat 0.00002982 MaxEl -0.00001309 <11:11:31> 25 ErrMat 0.00000295 MaxEl 0.00000074 <11:11:31> SCF converged <11:11:46> 26 ErrMat 0.00000062 MaxEl -0.00000021 <11:11:47> >>>> TOTEN <11:12:41> >>>> POPAN <11:12:41> >>>> DEBYE <11:12:41> >>>> AMETS <11:12:42> >>>> ENGRAD Coordinates in Frequency Displacement 6 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.010000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:12:58> >>>> CORORT <11:12:58> >>>> FITINT <11:13:03> >>>> CLSMAT <11:13:03> >>>> ORTHON <11:13:03> >>>> GENPT <11:13:03> Acc.Num.Int.= 6.000 <11:13:04> Reusing previous cell geometry for gradient smoothing. <11:13:08> Block Length= 128 <11:13:12> >>>> PTBAS <11:13:12> >>>> CYCLE <11:13:28> 1 <11:13:43> 2 ErrMat 0.00028859 MaxEl 0.00008466 <11:13:59> 3 ErrMat 0.00019474 MaxEl 0.00006404 <11:14:14> 4 ErrMat 0.00021485 MaxEl -0.00010399 <11:14:30> 5 ErrMat 0.00005124 MaxEl -0.00001621 <11:14:45> 6 ErrMat 0.00001236 MaxEl 0.00000391 <11:15:01> 7 ErrMat 0.00000571 MaxEl 0.00000223 <11:15:16> 8 ErrMat 0.00000175 MaxEl -0.00000050 <11:15:17> SCF converged <11:15:32> 9 ErrMat 0.00000053 MaxEl -0.00000019 <11:15:33> >>>> TOTEN <11:16:27> >>>> POPAN <11:16:27> >>>> DEBYE <11:16:27> >>>> AMETS <11:16:27> >>>> ENGRAD Coordinates in Frequency Displacement 7 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.221011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:16:43> >>>> CORORT <11:16:43> >>>> FITINT <11:16:49> >>>> CLSMAT <11:16:49> >>>> ORTHON <11:16:49> >>>> GENPT <11:16:49> Acc.Num.Int.= 6.000 <11:16:54> Block Length= 128 <11:16:57> >>>> PTBAS <11:16:58> >>>> CYCLE <11:17:13> 1 <11:17:28> 2 ErrMat 0.00419634 MaxEl 0.00136596 <11:17:43> 3 ErrMat 0.00187680 MaxEl 0.00076753 <11:17:57> 4 ErrMat 0.00153565 MaxEl -0.00061035 <11:18:12> 5 ErrMat 0.00048636 MaxEl 0.00025074 <11:18:27> 6 ErrMat 0.00019308 MaxEl -0.00009374 <11:18:43> 7 ErrMat 0.00004746 MaxEl 0.00001384 <11:18:58> 8 ErrMat 0.00001295 MaxEl 0.00000339 <11:19:13> 9 ErrMat 0.00000439 MaxEl -0.00000162 <11:19:28> 10 ErrMat 0.00000192 MaxEl 0.00000093 <11:19:28> SCF converged <11:19:43> 11 ErrMat 0.00000038 MaxEl -0.00000015 <11:19:43> >>>> TOTEN <11:20:35> >>>> POPAN <11:20:35> >>>> DEBYE <11:20:35> >>>> AMETS <11:20:35> >>>> ENGRAD Coordinates in Frequency Displacement 8 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.201011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:20:50> >>>> CORORT <11:20:50> >>>> FITINT <11:20:56> >>>> CLSMAT <11:20:56> >>>> ORTHON <11:20:56> >>>> GENPT <11:20:56> Acc.Num.Int.= 6.000 <11:20:56> Reusing previous cell geometry for gradient smoothing. <11:20:59> Block Length= 128 <11:21:02> >>>> PTBAS <11:21:03> >>>> CYCLE <11:21:17> 1 <11:21:32> 2 ErrMat 0.00020186 MaxEl -0.00005555 <11:21:47> 3 ErrMat 0.00013830 MaxEl 0.00004005 <11:22:02> 4 ErrMat 0.00009714 MaxEl -0.00003641 <11:22:17> 5 ErrMat 0.00005209 MaxEl 0.00002586 <11:22:32> 6 ErrMat 0.00001486 MaxEl -0.00000615 <11:22:47> 7 ErrMat 0.00000470 MaxEl 0.00000153 <11:23:01> 8 ErrMat 0.00000166 MaxEl 0.00000055 <11:23:02> SCF converged <11:23:17> 9 ErrMat 0.00000047 MaxEl 0.00000013 <11:23:17> >>>> TOTEN <11:24:09> >>>> POPAN <11:24:09> >>>> DEBYE <11:24:09> >>>> AMETS <11:24:09> >>>> ENGRAD Coordinates in Frequency Displacement 9 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.752036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:24:24> >>>> CORORT <11:24:24> >>>> FITINT <11:24:30> >>>> CLSMAT <11:24:30> >>>> ORTHON <11:24:30> >>>> GENPT <11:24:30> Acc.Num.Int.= 6.000 <11:24:30> Reusing previous cell geometry for gradient smoothing. <11:24:33> Block Length= 128 <11:24:36> >>>> PTBAS <11:24:37> >>>> CYCLE <11:24:52> 1 <11:25:06> 2 ErrMat 0.00404343 MaxEl -0.00149951 <11:25:21> 3 ErrMat 0.00166491 MaxEl 0.00070969 <11:25:36> 4 ErrMat 0.00115169 MaxEl -0.00037618 <11:25:51> 5 ErrMat 0.00056232 MaxEl 0.00023507 <11:26:06> 6 ErrMat 0.00018447 MaxEl -0.00008609 <11:26:21> 7 ErrMat 0.00005811 MaxEl 0.00002063 <11:26:36> 8 ErrMat 0.00001062 MaxEl 0.00000249 <11:26:51> 9 ErrMat 0.00000372 MaxEl -0.00000114 <11:27:05> 10 ErrMat 0.00000172 MaxEl 0.00000050 <11:27:06> SCF converged <11:27:21> 11 ErrMat 0.00000050 MaxEl -0.00000026 <11:27:21> >>>> TOTEN <11:28:14> >>>> POPAN <11:28:14> >>>> DEBYE <11:28:14> >>>> AMETS <11:28:14> >>>> ENGRAD Coordinates in Frequency Displacement 10 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.732036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:28:29> >>>> CORORT <11:28:29> >>>> FITINT <11:28:35> >>>> CLSMAT <11:28:35> >>>> ORTHON <11:28:35> >>>> GENPT <11:28:35> Acc.Num.Int.= 6.000 <11:28:35> Reusing previous cell geometry for gradient smoothing. <11:28:38> Block Length= 128 <11:28:41> >>>> PTBAS <11:28:42> >>>> CYCLE <11:28:57> 1 <11:29:12> 2 ErrMat 0.00033987 MaxEl -0.00011121 <11:29:26> 3 ErrMat 0.00017846 MaxEl -0.00005865 <11:29:41> 4 ErrMat 0.00009157 MaxEl 0.00003253 <11:29:56> 5 ErrMat 0.00010206 MaxEl -0.00004047 <11:30:11> 6 ErrMat 0.00001559 MaxEl -0.00000525 <11:30:26> 7 ErrMat 0.00000426 MaxEl -0.00000161 <11:30:41> 8 ErrMat 0.00000190 MaxEl 0.00000049 <11:30:41> SCF converged <11:30:56> 9 ErrMat 0.00000050 MaxEl 0.00000013 <11:30:56> >>>> TOTEN <11:31:49> >>>> POPAN <11:31:49> >>>> DEBYE <11:31:49> >>>> AMETS <11:31:49> >>>> ENGRAD Coordinates in Frequency Displacement 11 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 -0.010000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:32:04> >>>> CORORT <11:32:04> >>>> FITINT <11:32:10> >>>> CLSMAT <11:32:10> >>>> ORTHON <11:32:10> >>>> GENPT <11:32:10> Acc.Num.Int.= 6.000 <11:32:20> Block Length= 128 <11:32:23> >>>> PTBAS <11:32:24> >>>> CYCLE <11:32:40> 1 <11:32:56> 2 ErrMat 0.00170906 MaxEl -0.00079379 <11:33:11> 3 ErrMat 0.00125689 MaxEl -0.00058939 <11:33:27> 4 ErrMat 0.00047038 MaxEl -0.00017491 <11:33:43> 5 ErrMat 0.00006160 MaxEl 0.00002666 <11:33:59> 6 ErrMat 0.00002997 MaxEl -0.00001532 <11:34:15> 7 ErrMat 0.00001056 MaxEl 0.00000445 <11:34:31> 8 ErrMat 0.00000410 MaxEl -0.00000132 <11:34:47> 9 ErrMat 0.00000130 MaxEl 0.00000050 <11:34:47> SCF converged <11:35:03> 10 ErrMat 0.00000061 MaxEl 0.00000017 <11:35:03> >>>> TOTEN <11:35:58> >>>> POPAN <11:35:59> >>>> DEBYE <11:35:59> >>>> AMETS <11:35:59> >>>> ENGRAD Coordinates in Frequency Displacement 12 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.010000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:36:15> >>>> CORORT <11:36:15> >>>> FITINT <11:36:20> >>>> CLSMAT <11:36:20> >>>> ORTHON <11:36:20> >>>> GENPT <11:36:20> Acc.Num.Int.= 6.000 <11:36:21> Reusing previous cell geometry for gradient smoothing. <11:36:26> Block Length= 128 <11:36:29> >>>> PTBAS <11:36:30> >>>> CYCLE <11:36:46> 1 <11:37:01> 2 ErrMat 0.00034104 MaxEl 0.00015053 <11:37:17> 3 ErrMat 0.00023848 MaxEl 0.00011285 <11:37:33> 4 ErrMat 0.00026416 MaxEl -0.00011631 <11:37:48> 5 ErrMat 0.00006312 MaxEl 0.00002452 <11:38:04> 6 ErrMat 0.00001983 MaxEl 0.00000819 <11:38:20> 7 ErrMat 0.00000706 MaxEl 0.00000272 <11:38:35> 8 ErrMat 0.00000184 MaxEl -0.00000078 <11:38:36> SCF converged <11:38:51> 9 ErrMat 0.00000064 MaxEl -0.00000017 <11:38:52> >>>> TOTEN <11:39:47> >>>> POPAN <11:39:47> >>>> DEBYE <11:39:47> >>>> AMETS <11:39:47> >>>> ENGRAD Coordinates in Frequency Displacement 13 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.022360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:40:03> >>>> CORORT <11:40:03> >>>> FITINT <11:40:09> >>>> CLSMAT <11:40:09> >>>> ORTHON <11:40:09> >>>> GENPT <11:40:09> Acc.Num.Int.= 6.000 <11:40:14> Block Length= 128 <11:40:18> >>>> PTBAS <11:40:18> >>>> CYCLE <11:40:33> 1 <11:40:48> 2 ErrMat 0.00425342 MaxEl 0.00134085 <11:41:03> 3 ErrMat 0.00170947 MaxEl -0.00056440 <11:41:18> 4 ErrMat 0.00109266 MaxEl 0.00029463 <11:41:33> 5 ErrMat 0.00057161 MaxEl 0.00021956 <11:41:48> 6 ErrMat 0.00018735 MaxEl -0.00010331 <11:42:03> 7 ErrMat 0.00002855 MaxEl -0.00001053 <11:42:18> 8 ErrMat 0.00001019 MaxEl 0.00000285 <11:42:33> 9 ErrMat 0.00000489 MaxEl -0.00000142 <11:42:48> 10 ErrMat 0.00000099 MaxEl 0.00000042 <11:42:48> SCF converged <11:43:03> 11 ErrMat 0.00000065 MaxEl -0.00000034 <11:43:04> >>>> TOTEN <11:43:57> >>>> POPAN <11:43:57> >>>> DEBYE <11:43:57> >>>> AMETS <11:43:57> >>>> ENGRAD Coordinates in Frequency Displacement 14 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.042360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:44:13> >>>> CORORT <11:44:13> >>>> FITINT <11:44:18> >>>> CLSMAT <11:44:18> >>>> ORTHON <11:44:18> >>>> GENPT <11:44:18> Acc.Num.Int.= 6.000 <11:44:18> Reusing previous cell geometry for gradient smoothing. <11:44:21> Block Length= 128 <11:44:24> >>>> PTBAS <11:44:25> >>>> CYCLE <11:44:40> 1 <11:44:55> 2 ErrMat 0.00026645 MaxEl -0.00008414 <11:45:10> 3 ErrMat 0.00015768 MaxEl 0.00004628 <11:45:26> 4 ErrMat 0.00009696 MaxEl 0.00003055 <11:45:41> 5 ErrMat 0.00008089 MaxEl -0.00002927 <11:45:56> 6 ErrMat 0.00001172 MaxEl 0.00000522 <11:46:11> 7 ErrMat 0.00000544 MaxEl -0.00000250 <11:46:26> 8 ErrMat 0.00000142 MaxEl 0.00000038 <11:46:27> SCF converged <11:46:42> 9 ErrMat 0.00000036 MaxEl -0.00000012 <11:46:42> >>>> TOTEN <11:47:35> >>>> POPAN <11:47:35> >>>> DEBYE <11:47:35> >>>> AMETS <11:47:35> >>>> ENGRAD Coordinates in Frequency Displacement 15 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.425271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:47:51> >>>> CORORT <11:47:51> >>>> FITINT <11:47:56> >>>> CLSMAT <11:47:56> >>>> ORTHON <11:47:56> >>>> GENPT <11:47:56> Acc.Num.Int.= 6.000 <11:47:56> Reusing previous cell geometry for gradient smoothing. <11:48:00> Block Length= 128 <11:48:03> >>>> PTBAS <11:48:04> >>>> CYCLE <11:48:18> 1 <11:48:33> 2 ErrMat 0.00402533 MaxEl 0.00200177 <11:48:48> 3 ErrMat 0.00182747 MaxEl 0.00106952 <11:49:04> 4 ErrMat 0.00164157 MaxEl -0.00075948 <11:49:19> 5 ErrMat 0.00044295 MaxEl 0.00022419 <11:49:34> 6 ErrMat 0.00013810 MaxEl -0.00006521 <11:49:49> 7 ErrMat 0.00003327 MaxEl 0.00000815 <11:50:04> 8 ErrMat 0.00001334 MaxEl -0.00000347 <11:50:19> 9 ErrMat 0.00000426 MaxEl -0.00000166 <11:50:34> 10 ErrMat 0.00000214 MaxEl 0.00000112 <11:50:49> 11 ErrMat 0.00000040 MaxEl -0.00000013 <11:50:49> SCF converged <11:51:04> 12 ErrMat 0.00000016 MaxEl 0.00000005 <11:51:05> >>>> TOTEN <11:51:57> >>>> POPAN <11:51:57> >>>> DEBYE <11:51:57> >>>> AMETS <11:51:58> >>>> ENGRAD Coordinates in Frequency Displacement 16 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.405271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:52:13> >>>> CORORT <11:52:13> >>>> FITINT <11:52:19> >>>> CLSMAT <11:52:19> >>>> ORTHON <11:52:19> >>>> GENPT <11:52:19> Acc.Num.Int.= 6.000 <11:52:19> Reusing previous cell geometry for gradient smoothing. <11:52:22> Block Length= 128 <11:52:25> >>>> PTBAS <11:52:26> >>>> CYCLE <11:52:41> 1 <11:52:56> 2 ErrMat 0.00025512 MaxEl 0.00008973 <11:53:11> 3 ErrMat 0.00015154 MaxEl 0.00005731 <11:53:26> 4 ErrMat 0.00006531 MaxEl -0.00002260 <11:53:41> 5 ErrMat 0.00006579 MaxEl 0.00002751 <11:53:56> 6 ErrMat 0.00001554 MaxEl -0.00000600 <11:54:11> 7 ErrMat 0.00000722 MaxEl 0.00000201 <11:54:26> 8 ErrMat 0.00000159 MaxEl -0.00000043 <11:54:26> SCF converged <11:54:41> 9 ErrMat 0.00000061 MaxEl -0.00000019 <11:54:42> >>>> TOTEN <11:55:34> >>>> POPAN <11:55:34> >>>> DEBYE <11:55:34> >>>> AMETS <11:55:34> >>>> ENGRAD Coordinates in Frequency Displacement 17 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 -0.010000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <11:55:50> >>>> CORORT <11:55:50> >>>> FITINT <11:55:55> >>>> CLSMAT <11:55:55> >>>> ORTHON <11:55:55> >>>> GENPT <11:55:56> Acc.Num.Int.= 6.000 <11:56:07> Block Length= 128 <11:56:11> >>>> PTBAS <11:56:12> >>>> CYCLE <11:56:28> 1 <11:56:45> 2 ErrMat 0.00170688 MaxEl -0.00079187 <11:57:01> 3 ErrMat 0.00125534 MaxEl -0.00058786 <11:57:19> 4 ErrMat 0.00045427 MaxEl 0.00014953 <11:57:36> 5 ErrMat 0.00006117 MaxEl 0.00003346 <11:57:52> 6 ErrMat 0.00003666 MaxEl -0.00001872 <11:58:09> 7 ErrMat 0.00000788 MaxEl 0.00000260 <11:58:26> 8 ErrMat 0.00000613 MaxEl -0.00000221 <11:58:42> 9 ErrMat 0.00000087 MaxEl 0.00000030 <11:58:43> SCF converged <11:58:59> 10 ErrMat 0.00000055 MaxEl 0.00000024 <11:59:00> >>>> TOTEN <11:59:59> >>>> POPAN <11:59:59> >>>> DEBYE <11:59:59> >>>> AMETS <11:59:59> >>>> ENGRAD Coordinates in Frequency Displacement 18 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.010000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:00:16> >>>> CORORT <12:00:16> >>>> FITINT <12:00:21> >>>> CLSMAT <12:00:21> >>>> ORTHON <12:00:21> >>>> GENPT <12:00:21> Acc.Num.Int.= 6.000 <12:00:22> Reusing previous cell geometry for gradient smoothing. <12:00:29> Block Length= 128 <12:00:32> >>>> PTBAS <12:00:33> >>>> CYCLE <12:00:49> 1 <12:01:04> 2 ErrMat 0.00032505 MaxEl -0.00014235 <12:01:20> 3 ErrMat 0.00023324 MaxEl -0.00010627 <12:01:37> 4 ErrMat 0.00028149 MaxEl -0.00013009 <12:01:53> 5 ErrMat 0.00003610 MaxEl 0.00001386 <12:02:09> 6 ErrMat 0.00001161 MaxEl -0.00000398 <12:02:26> 7 ErrMat 0.00000495 MaxEl 0.00000141 <12:02:42> 8 ErrMat 0.00000141 MaxEl 0.00000050 <12:02:42> SCF converged <12:02:59> 9 ErrMat 0.00000031 MaxEl -0.00000010 <12:02:59> >>>> TOTEN <12:03:57> >>>> POPAN <12:03:57> >>>> DEBYE <12:03:57> >>>> AMETS <12:03:58> >>>> ENGRAD <12:04:14> ... <12:04:14> Skipping symmetry-equivalent displacements <12:04:14> ... Coordinates in Frequency Displacement 31 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.153529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:04:14> >>>> CORORT <12:04:14> >>>> FITINT <12:04:20> >>>> CLSMAT <12:04:20> >>>> ORTHON <12:04:20> >>>> GENPT <12:04:20> Acc.Num.Int.= 6.000 <12:04:26> Block Length= 128 <12:04:29> >>>> PTBAS <12:04:30> >>>> CYCLE <12:04:44> 1 <12:04:59> 2 ErrMat 0.00323505 MaxEl -0.00129973 <12:05:14> 3 ErrMat 0.00162863 MaxEl -0.00076363 <12:05:29> 4 ErrMat 0.00148331 MaxEl 0.00055456 <12:05:43> 5 ErrMat 0.00046803 MaxEl -0.00021336 <12:05:58> 6 ErrMat 0.00015206 MaxEl 0.00006583 <12:06:13> 7 ErrMat 0.00003303 MaxEl 0.00001040 <12:06:28> 8 ErrMat 0.00001110 MaxEl -0.00000340 <12:06:43> 9 ErrMat 0.00000241 MaxEl 0.00000061 <12:06:43> SCF converged <12:06:58> 10 ErrMat 0.00000177 MaxEl -0.00000082 <12:06:58> >>>> TOTEN <12:07:50> >>>> POPAN <12:07:50> >>>> DEBYE <12:07:50> >>>> AMETS <12:07:50> >>>> ENGRAD Coordinates in Frequency Displacement 32 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.133529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:08:05> >>>> CORORT <12:08:05> >>>> FITINT <12:08:11> >>>> CLSMAT <12:08:11> >>>> ORTHON <12:08:11> >>>> GENPT <12:08:11> Acc.Num.Int.= 6.000 <12:08:11> Reusing previous cell geometry for gradient smoothing. <12:08:15> Block Length= 128 <12:08:18> >>>> PTBAS <12:08:18> >>>> CYCLE <12:08:33> 1 <12:08:48> 2 ErrMat 0.00027549 MaxEl -0.00009874 <12:09:04> 3 ErrMat 0.00013911 MaxEl -0.00005933 <12:09:18> 4 ErrMat 0.00006122 MaxEl 0.00001822 <12:09:33> 5 ErrMat 0.00005428 MaxEl 0.00001942 <12:09:48> 6 ErrMat 0.00000509 MaxEl -0.00000135 <12:10:03> 7 ErrMat 0.00000369 MaxEl 0.00000120 <12:10:18> 8 ErrMat 0.00000113 MaxEl -0.00000041 <12:10:18> SCF converged <12:10:33> 9 ErrMat 0.00000035 MaxEl 0.00000016 <12:10:33> >>>> TOTEN <12:11:25> >>>> POPAN <12:11:25> >>>> DEBYE <12:11:25> >>>> AMETS <12:11:25> >>>> ENGRAD Coordinates in Frequency Displacement 33 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.340976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:11:41> >>>> CORORT <12:11:41> >>>> FITINT <12:11:46> >>>> CLSMAT <12:11:46> >>>> ORTHON <12:11:46> >>>> GENPT <12:11:46> Acc.Num.Int.= 6.000 <12:11:46> Reusing previous cell geometry for gradient smoothing. <12:11:50> Block Length= 128 <12:11:53> >>>> PTBAS <12:11:54> >>>> CYCLE <12:12:08> 1 <12:12:23> 2 ErrMat 0.00305323 MaxEl -0.00122748 <12:12:38> 3 ErrMat 0.00136428 MaxEl -0.00075027 <12:12:53> 4 ErrMat 0.00104668 MaxEl 0.00042517 <12:13:08> 5 ErrMat 0.00049519 MaxEl -0.00022379 <12:13:22> 6 ErrMat 0.00014930 MaxEl 0.00006595 <12:13:37> 7 ErrMat 0.00005022 MaxEl 0.00001535 <12:13:52> 8 ErrMat 0.00000920 MaxEl -0.00000250 <12:14:07> 9 ErrMat 0.00000351 MaxEl 0.00000107 <12:14:22> 10 ErrMat 0.00000176 MaxEl -0.00000075 <12:14:22> SCF converged <12:14:37> 11 ErrMat 0.00000047 MaxEl 0.00000026 <12:14:37> >>>> TOTEN <12:15:29> >>>> POPAN <12:15:29> >>>> DEBYE <12:15:29> >>>> AMETS <12:15:30> >>>> ENGRAD Coordinates in Frequency Displacement 34 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.320976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:15:45> >>>> CORORT <12:15:45> >>>> FITINT <12:15:50> >>>> CLSMAT <12:15:50> >>>> ORTHON <12:15:50> >>>> GENPT <12:15:50> Acc.Num.Int.= 6.000 <12:15:51> Reusing previous cell geometry for gradient smoothing. <12:15:54> Block Length= 128 <12:15:57> >>>> PTBAS <12:15:58> >>>> CYCLE <12:16:12> 1 <12:16:27> 2 ErrMat 0.00022675 MaxEl -0.00008392 <12:16:42> 3 ErrMat 0.00013150 MaxEl -0.00005061 <12:16:57> 4 ErrMat 0.00007709 MaxEl 0.00003087 <12:17:12> 5 ErrMat 0.00006486 MaxEl -0.00002958 <12:17:27> 6 ErrMat 0.00000650 MaxEl 0.00000277 <12:17:42> 7 ErrMat 0.00000435 MaxEl -0.00000151 <12:17:57> 8 ErrMat 0.00000096 MaxEl -0.00000023 <12:17:57> SCF converged <12:18:12> 9 ErrMat 0.00000038 MaxEl 0.00000014 <12:18:12> >>>> TOTEN <12:19:04> >>>> POPAN <12:19:04> >>>> DEBYE <12:19:04> >>>> AMETS <12:19:04> >>>> ENGRAD Coordinates in Frequency Displacement 35 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 -0.010000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:19:19> >>>> CORORT <12:19:19> >>>> FITINT <12:19:25> >>>> CLSMAT <12:19:25> >>>> ORTHON <12:19:25> >>>> GENPT <12:19:25> Acc.Num.Int.= 6.000 <12:19:36> Block Length= 128 <12:19:40> >>>> PTBAS <12:19:41> >>>> CYCLE <12:19:58> 1 <12:20:15> 2 ErrMat 0.00129962 MaxEl 0.00061463 <12:20:32> 3 ErrMat 0.00095356 MaxEl 0.00045629 <12:20:49> 4 ErrMat 0.00021519 MaxEl -0.00010161 <12:21:07> 5 ErrMat 0.00004033 MaxEl 0.00002002 <12:21:24> 6 ErrMat 0.00001885 MaxEl -0.00000514 <12:21:41> 7 ErrMat 0.00000855 MaxEl -0.00000281 <12:21:58> 8 ErrMat 0.00000420 MaxEl -0.00000114 <12:22:15> 9 ErrMat 0.00000136 MaxEl 0.00000050 <12:22:15> SCF converged <12:22:32> 10 ErrMat 0.00000057 MaxEl 0.00000019 <12:22:33> >>>> TOTEN <12:23:33> >>>> POPAN <12:23:33> >>>> DEBYE <12:23:33> >>>> AMETS <12:23:34> >>>> ENGRAD Coordinates in Frequency Displacement 36 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.010000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:23:51> >>>> CORORT <12:23:51> >>>> FITINT <12:23:57> >>>> CLSMAT <12:23:57> >>>> ORTHON <12:23:57> >>>> GENPT <12:23:57> Acc.Num.Int.= 6.000 <12:23:57> Reusing previous cell geometry for gradient smoothing. <12:24:05> Block Length= 128 <12:24:09> >>>> PTBAS <12:24:10> >>>> CYCLE <12:24:27> 1 <12:24:44> 2 ErrMat 0.00018605 MaxEl 0.00009361 <12:25:02> 3 ErrMat 0.00012770 MaxEl 0.00007085 <12:25:19> 4 ErrMat 0.00014781 MaxEl -0.00006854 <12:25:36> 5 ErrMat 0.00002501 MaxEl 0.00000742 <12:25:53> 6 ErrMat 0.00001134 MaxEl 0.00000357 <12:26:10> 7 ErrMat 0.00000332 MaxEl 0.00000096 <12:26:10> SCF converged <12:26:27> 8 ErrMat 0.00000136 MaxEl -0.00000050 <12:26:28> >>>> TOTEN <12:27:28> >>>> POPAN <12:27:28> >>>> DEBYE <12:27:28> >>>> AMETS <12:27:28> >>>> ENGRAD Coordinates in Frequency Displacement 37 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.043320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:27:46> >>>> CORORT <12:27:46> >>>> FITINT <12:27:52> >>>> CLSMAT <12:27:52> >>>> ORTHON <12:27:52> >>>> GENPT <12:27:52> Acc.Num.Int.= 6.000 <12:27:58> Block Length= 128 <12:28:01> >>>> PTBAS <12:28:02> >>>> CYCLE <12:28:16> 1 <12:28:31> 2 ErrMat 0.00305555 MaxEl -0.00094977 <12:28:46> 3 ErrMat 0.00122272 MaxEl 0.00046572 <12:29:00> 4 ErrMat 0.00079850 MaxEl 0.00029842 <12:29:15> 5 ErrMat 0.00048852 MaxEl -0.00023306 <12:29:30> 6 ErrMat 0.00015584 MaxEl 0.00007304 <12:29:45> 7 ErrMat 0.00002086 MaxEl 0.00000628 <12:30:00> 8 ErrMat 0.00000772 MaxEl -0.00000257 <12:30:14> 9 ErrMat 0.00000333 MaxEl 0.00000157 <12:30:29> 10 ErrMat 0.00000095 MaxEl -0.00000051 <12:30:29> SCF converged <12:30:44> 11 ErrMat 0.00000053 MaxEl 0.00000022 <12:30:45> >>>> TOTEN <12:31:37> >>>> POPAN <12:31:37> >>>> DEBYE <12:31:37> >>>> AMETS <12:31:38> >>>> ENGRAD Coordinates in Frequency Displacement 38 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.063320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:31:53> >>>> CORORT <12:31:53> >>>> FITINT <12:31:58> >>>> CLSMAT <12:31:58> >>>> ORTHON <12:31:58> >>>> GENPT <12:31:58> Acc.Num.Int.= 6.000 <12:31:58> Reusing previous cell geometry for gradient smoothing. <12:32:02> Block Length= 128 <12:32:05> >>>> PTBAS <12:32:05> >>>> CYCLE <12:32:20> 1 <12:32:35> 2 ErrMat 0.00022946 MaxEl 0.00009099 <12:32:51> 3 ErrMat 0.00013914 MaxEl 0.00006976 <12:33:05> 4 ErrMat 0.00007029 MaxEl -0.00002740 <12:33:20> 5 ErrMat 0.00005061 MaxEl 0.00001721 <12:33:35> 6 ErrMat 0.00000631 MaxEl 0.00000309 <12:33:50> 7 ErrMat 0.00000420 MaxEl -0.00000178 <12:34:05> 8 ErrMat 0.00000100 MaxEl 0.00000034 <12:34:05> SCF converged <12:34:20> 9 ErrMat 0.00000033 MaxEl -0.00000014 <12:34:20> >>>> TOTEN <12:35:13> >>>> POPAN <12:35:13> >>>> DEBYE <12:35:13> >>>> AMETS <12:35:13> >>>> ENGRAD Coordinates in Frequency Displacement 39 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.529080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:35:28> >>>> CORORT <12:35:28> >>>> FITINT <12:35:34> >>>> CLSMAT <12:35:34> >>>> ORTHON <12:35:34> >>>> GENPT <12:35:34> Acc.Num.Int.= 6.000 <12:35:34> Reusing previous cell geometry for gradient smoothing. <12:35:37> Block Length= 128 <12:35:40> >>>> PTBAS <12:35:41> >>>> CYCLE <12:35:56> 1 <12:36:11> 2 ErrMat 0.00318927 MaxEl -0.00202382 <12:36:26> 3 ErrMat 0.00170066 MaxEl -0.00121115 <12:36:41> 4 ErrMat 0.00164628 MaxEl 0.00066765 <12:36:56> 5 ErrMat 0.00040092 MaxEl -0.00020178 <12:37:11> 6 ErrMat 0.00014047 MaxEl 0.00006979 <12:37:26> 7 ErrMat 0.00002434 MaxEl -0.00000658 <12:37:41> 8 ErrMat 0.00000949 MaxEl 0.00000331 <12:37:55> 9 ErrMat 0.00000328 MaxEl 0.00000123 <12:38:10> 10 ErrMat 0.00000181 MaxEl -0.00000087 <12:38:11> SCF converged <12:38:25> 11 ErrMat 0.00000030 MaxEl 0.00000015 <12:38:26> >>>> TOTEN <12:39:18> >>>> POPAN <12:39:18> >>>> DEBYE <12:39:18> >>>> AMETS <12:39:19> >>>> ENGRAD Coordinates in Frequency Displacement 40 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.509080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:39:34> >>>> CORORT <12:39:34> >>>> FITINT <12:39:39> >>>> CLSMAT <12:39:39> >>>> ORTHON <12:39:39> >>>> GENPT <12:39:39> Acc.Num.Int.= 6.000 <12:39:40> Reusing previous cell geometry for gradient smoothing. <12:39:43> Block Length= 128 <12:39:46> >>>> PTBAS <12:39:47> >>>> CYCLE <12:40:02> 1 <12:40:16> 2 ErrMat 0.00021302 MaxEl -0.00010369 <12:40:31> 3 ErrMat 0.00011389 MaxEl -0.00006630 <12:40:46> 4 ErrMat 0.00007863 MaxEl 0.00003232 <12:41:01> 5 ErrMat 0.00006040 MaxEl -0.00003244 <12:41:16> 6 ErrMat 0.00000639 MaxEl -0.00000176 <12:41:31> 7 ErrMat 0.00000349 MaxEl -0.00000093 <12:41:31> SCF converged <12:41:46> 8 ErrMat 0.00000117 MaxEl -0.00000030 <12:41:46> >>>> TOTEN <12:42:38> >>>> POPAN <12:42:38> >>>> DEBYE <12:42:38> >>>> AMETS <12:42:38> >>>> ENGRAD Coordinates in Frequency Displacement 41 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 -0.010000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:42:53> >>>> CORORT <12:42:53> >>>> FITINT <12:42:59> >>>> CLSMAT <12:42:59> >>>> ORTHON <12:42:59> >>>> GENPT <12:42:59> Acc.Num.Int.= 6.000 <12:43:12> Block Length= 128 <12:43:16> >>>> PTBAS <12:43:17> >>>> CYCLE <12:43:34> 1 <12:43:51> 2 ErrMat 0.00131184 MaxEl 0.00061738 <12:44:08> 3 ErrMat 0.00095643 MaxEl 0.00045783 <12:44:25> 4 ErrMat 0.00035156 MaxEl 0.00011455 <12:44:42> 5 ErrMat 0.00008006 MaxEl 0.00002743 <12:44:59> 6 ErrMat 0.00004572 MaxEl -0.00001910 <12:45:16> 7 ErrMat 0.00002362 MaxEl 0.00000781 <12:45:33> 8 ErrMat 0.00001484 MaxEl -0.00000356 <12:45:51> 9 ErrMat 0.00000287 MaxEl -0.00000067 <12:45:51> SCF converged <12:46:08> 10 ErrMat 0.00000135 MaxEl 0.00000061 <12:46:08> >>>> TOTEN <12:47:10> >>>> POPAN <12:47:10> >>>> DEBYE <12:47:10> >>>> AMETS <12:47:10> >>>> ENGRAD Coordinates in Frequency Displacement 42 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.010000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:47:28> >>>> CORORT <12:47:28> >>>> FITINT <12:47:34> >>>> CLSMAT <12:47:34> >>>> ORTHON <12:47:34> >>>> GENPT <12:47:34> Acc.Num.Int.= 6.000 <12:47:34> Reusing previous cell geometry for gradient smoothing. <12:47:42> Block Length= 128 <12:47:46> >>>> PTBAS <12:47:47> >>>> CYCLE <12:48:04> 1 <12:48:21> 2 ErrMat 0.00021399 MaxEl 0.00009601 <12:48:38> 3 ErrMat 0.00013575 MaxEl 0.00007269 <12:48:55> 4 ErrMat 0.00013021 MaxEl -0.00007348 <12:49:12> 5 ErrMat 0.00004957 MaxEl 0.00002288 <12:49:29> 6 ErrMat 0.00001133 MaxEl -0.00000343 <12:49:46> 7 ErrMat 0.00000481 MaxEl -0.00000226 <12:50:03> 8 ErrMat 0.00000229 MaxEl 0.00000120 <12:50:20> 9 ErrMat 0.00000094 MaxEl -0.00000038 <12:50:20> SCF converged <12:50:37> 10 ErrMat 0.00000034 MaxEl -0.00000011 <12:50:37> >>>> TOTEN <12:51:39> >>>> POPAN <12:51:39> >>>> DEBYE <12:51:39> >>>> AMETS <12:51:39> >>>> ENGRAD <12:51:57> ... <12:51:57> Skipping symmetry-equivalent displacements <12:51:57> ... Coordinates in Frequency Displacement 49 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.561440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:51:57> >>>> CORORT <12:51:57> >>>> FITINT <12:52:02> >>>> CLSMAT <12:52:02> >>>> ORTHON <12:52:02> >>>> GENPT <12:52:02> Acc.Num.Int.= 6.000 <12:52:08> Block Length= 128 <12:52:12> >>>> PTBAS <12:52:12> >>>> CYCLE <12:52:27> 1 <12:52:42> 2 ErrMat 0.00433283 MaxEl 0.00225618 <12:52:57> 3 ErrMat 0.00145032 MaxEl -0.00048952 <12:53:11> 4 ErrMat 0.00100511 MaxEl 0.00035772 <12:53:26> 5 ErrMat 0.00040129 MaxEl 0.00012064 <12:53:41> 6 ErrMat 0.00020783 MaxEl -0.00007597 <12:53:56> 7 ErrMat 0.00003691 MaxEl 0.00002057 <12:54:11> 8 ErrMat 0.00001559 MaxEl -0.00000767 <12:54:26> 9 ErrMat 0.00000484 MaxEl 0.00000173 <12:54:40> 10 ErrMat 0.00000128 MaxEl 0.00000042 <12:54:41> SCF converged <12:54:55> 11 ErrMat 0.00000046 MaxEl -0.00000018 <12:54:56> >>>> TOTEN <12:55:48> >>>> POPAN <12:55:48> >>>> DEBYE <12:55:48> >>>> AMETS <12:55:48> >>>> ENGRAD Coordinates in Frequency Displacement 50 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.581440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:56:03> >>>> CORORT <12:56:03> >>>> FITINT <12:56:09> >>>> CLSMAT <12:56:09> >>>> ORTHON <12:56:09> >>>> GENPT <12:56:09> Acc.Num.Int.= 6.000 <12:56:09> Reusing previous cell geometry for gradient smoothing. <12:56:13> Block Length= 128 <12:56:16> >>>> PTBAS <12:56:17> >>>> CYCLE <12:56:31> 1 <12:56:46> 2 ErrMat 0.00024729 MaxEl 0.00007102 <12:57:01> 3 ErrMat 0.00015153 MaxEl 0.00005073 <12:57:16> 4 ErrMat 0.00009169 MaxEl -0.00003631 <12:57:30> 5 ErrMat 0.00006029 MaxEl 0.00003321 <12:57:45> 6 ErrMat 0.00001669 MaxEl -0.00000841 <12:58:00> 7 ErrMat 0.00000382 MaxEl 0.00000126 <12:58:15> 8 ErrMat 0.00000189 MaxEl -0.00000052 <12:58:15> SCF converged <12:58:30> 9 ErrMat 0.00000052 MaxEl -0.00000012 <12:58:30> >>>> TOTEN <12:59:23> >>>> POPAN <12:59:23> >>>> DEBYE <12:59:23> >>>> AMETS <12:59:23> >>>> ENGRAD Coordinates in Frequency Displacement 51 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.467016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <12:59:38> >>>> CORORT <12:59:38> >>>> FITINT <12:59:44> >>>> CLSMAT <12:59:44> >>>> ORTHON <12:59:44> >>>> GENPT <12:59:44> Acc.Num.Int.= 6.000 <12:59:44> Reusing previous cell geometry for gradient smoothing. <12:59:48> Block Length= 128 <12:59:51> >>>> PTBAS <12:59:52> >>>> CYCLE <13:00:06> 1 <13:00:21> 2 ErrMat 0.00384792 MaxEl 0.00192467 <13:00:36> 3 ErrMat 0.00185667 MaxEl 0.00110218 <13:00:51> 4 ErrMat 0.00162598 MaxEl 0.00038884 <13:01:04> 5 ErrMat 0.00029975 MaxEl -0.00009268 <13:01:20> 6 ErrMat 0.00012326 MaxEl -0.00005197 <13:01:34> 7 ErrMat 0.00003764 MaxEl 0.00001439 <13:01:49> 8 ErrMat 0.00001302 MaxEl -0.00000426 <13:02:04> 9 ErrMat 0.00000398 MaxEl 0.00000146 <13:02:19> 10 ErrMat 0.00000122 MaxEl 0.00000033 <13:02:19> SCF converged <13:02:34> 11 ErrMat 0.00000024 MaxEl 0.00000007 <13:02:34> >>>> TOTEN <13:03:27> >>>> POPAN <13:03:27> >>>> DEBYE <13:03:27> >>>> AMETS <13:03:27> >>>> ENGRAD Coordinates in Frequency Displacement 52 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.447016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:03:42> >>>> CORORT <13:03:42> >>>> FITINT <13:03:48> >>>> CLSMAT <13:03:48> >>>> ORTHON <13:03:48> >>>> GENPT <13:03:48> Acc.Num.Int.= 6.000 <13:03:48> Reusing previous cell geometry for gradient smoothing. <13:03:52> Block Length= 128 <13:03:55> >>>> PTBAS <13:03:56> >>>> CYCLE <13:04:10> 1 <13:04:25> 2 ErrMat 0.00021871 MaxEl 0.00007375 <13:04:40> 3 ErrMat 0.00014260 MaxEl 0.00005391 <13:04:55> 4 ErrMat 0.00011847 MaxEl 0.00006146 <13:05:10> 5 ErrMat 0.00006251 MaxEl -0.00003628 <13:05:24> 6 ErrMat 0.00001456 MaxEl 0.00000390 <13:05:39> 7 ErrMat 0.00000493 MaxEl -0.00000137 <13:05:54> 8 ErrMat 0.00000212 MaxEl -0.00000058 <13:05:54> SCF converged <13:06:09> 9 ErrMat 0.00000055 MaxEl 0.00000021 <13:06:09> >>>> TOTEN <13:07:01> >>>> POPAN <13:07:01> >>>> DEBYE <13:07:01> >>>> AMETS <13:07:01> >>>> ENGRAD Coordinates in Frequency Displacement 53 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 -0.010000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:07:16> >>>> CORORT <13:07:16> >>>> FITINT <13:07:22> >>>> CLSMAT <13:07:22> >>>> ORTHON <13:07:22> >>>> GENPT <13:07:22> Acc.Num.Int.= 6.000 <13:07:33> Block Length= 128 <13:07:36> >>>> PTBAS <13:07:37> >>>> CYCLE <13:07:53> 1 <13:08:09> 2 ErrMat 0.00170688 MaxEl 0.00104171 <13:08:24> 3 ErrMat 0.00124918 MaxEl 0.00076652 <13:08:40> 4 ErrMat 0.00082705 MaxEl 0.00051032 <13:08:56> 5 ErrMat 0.00007770 MaxEl -0.00002703 <13:09:12> 6 ErrMat 0.00003700 MaxEl 0.00000927 <13:09:28> 7 ErrMat 0.00000865 MaxEl -0.00000187 <13:09:44> 8 ErrMat 0.00000425 MaxEl -0.00000131 <13:10:00> 9 ErrMat 0.00000307 MaxEl 0.00000180 <13:10:16> 10 ErrMat 0.00000052 MaxEl -0.00000027 <13:10:16> SCF converged <13:10:32> 11 ErrMat 0.00000027 MaxEl 0.00000009 <13:10:32> >>>> TOTEN <13:11:28> >>>> POPAN <13:11:28> >>>> DEBYE <13:11:28> >>>> AMETS <13:11:28> >>>> ENGRAD Coordinates in Frequency Displacement 54 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.010000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:11:44> >>>> CORORT <13:11:44> >>>> FITINT <13:11:50> >>>> CLSMAT <13:11:50> >>>> ORTHON <13:11:50> >>>> GENPT <13:11:50> Acc.Num.Int.= 6.000 <13:11:51> Reusing previous cell geometry for gradient smoothing. <13:11:57> Block Length= 128 <13:12:00> >>>> PTBAS <13:12:01> >>>> CYCLE <13:12:17> 1 <13:12:33> 2 ErrMat 0.00031350 MaxEl 0.00018176 <13:12:50> 3 ErrMat 0.00023010 MaxEl 0.00013553 <13:13:06> 4 ErrMat 0.00022751 MaxEl -0.00013333 <13:13:21> 5 ErrMat 0.00003480 MaxEl 0.00001388 <13:13:37> 6 ErrMat 0.00001156 MaxEl 0.00000352 <13:13:53> 7 ErrMat 0.00000458 MaxEl 0.00000146 <13:14:09> 8 ErrMat 0.00000167 MaxEl 0.00000051 <13:14:09> SCF converged <13:14:25> 9 ErrMat 0.00000047 MaxEl -0.00000021 <13:14:26> >>>> TOTEN <13:15:21> >>>> POPAN <13:15:21> >>>> DEBYE <13:15:22> >>>> AMETS <13:15:22> >>>> ENGRAD Coordinates in Frequency Displacement 55 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.814633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:15:38> >>>> CORORT <13:15:38> >>>> FITINT <13:15:44> >>>> CLSMAT <13:15:44> >>>> ORTHON <13:15:44> >>>> GENPT <13:15:44> Acc.Num.Int.= 6.000 <13:15:50> Block Length= 128 <13:15:53> >>>> PTBAS <13:15:54> >>>> CYCLE <13:16:08> 1 <13:16:23> 2 ErrMat 0.00525610 MaxEl 0.00204944 <13:16:38> 3 ErrMat 0.00272924 MaxEl -0.00127383 <13:16:53> 4 ErrMat 0.00271542 MaxEl 0.00116996 <13:17:08> 5 ErrMat 0.00061900 MaxEl 0.00022513 <13:17:23> 6 ErrMat 0.00033243 MaxEl 0.00010360 <13:17:38> 7 ErrMat 0.00008842 MaxEl 0.00002711 <13:17:52> 8 ErrMat 0.00005088 MaxEl -0.00001922 <13:18:07> 9 ErrMat 0.00002823 MaxEl 0.00001538 <13:18:22> 10 ErrMat 0.00001117 MaxEl -0.00000518 <13:18:37> 11 ErrMat 0.00000218 MaxEl 0.00000087 <13:18:37> SCF converged <13:18:52> 12 ErrMat 0.00000111 MaxEl 0.00000028 <13:18:52> >>>> TOTEN <13:19:44> >>>> POPAN <13:19:44> >>>> DEBYE <13:19:44> >>>> AMETS <13:19:44> >>>> ENGRAD Coordinates in Frequency Displacement 56 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.834633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:19:59> >>>> CORORT <13:19:59> >>>> FITINT <13:20:05> >>>> CLSMAT <13:20:05> >>>> ORTHON <13:20:05> >>>> GENPT <13:20:05> Acc.Num.Int.= 6.000 <13:20:05> Reusing previous cell geometry for gradient smoothing. <13:20:09> Block Length= 128 <13:20:12> >>>> PTBAS <13:20:13> >>>> CYCLE <13:20:27> 1 <13:20:42> 2 ErrMat 0.00018386 MaxEl 0.00006543 <13:20:58> 3 ErrMat 0.00013173 MaxEl 0.00004757 <13:21:13> 4 ErrMat 0.00010541 MaxEl 0.00004275 <13:21:28> 5 ErrMat 0.00002321 MaxEl -0.00000869 <13:21:42> 6 ErrMat 0.00001010 MaxEl 0.00000364 <13:21:57> 7 ErrMat 0.00000270 MaxEl 0.00000133 <13:22:12> 8 ErrMat 0.00000135 MaxEl -0.00000065 <13:22:12> SCF converged <13:22:27> 9 ErrMat 0.00000041 MaxEl 0.00000014 <13:22:28> >>>> TOTEN <13:23:19> >>>> POPAN <13:23:19> >>>> DEBYE <13:23:19> >>>> AMETS <13:23:19> >>>> ENGRAD Coordinates in Frequency Displacement 57 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.940233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:23:34> >>>> CORORT <13:23:34> >>>> FITINT <13:23:40> >>>> CLSMAT <13:23:40> >>>> ORTHON <13:23:40> >>>> GENPT <13:23:40> Acc.Num.Int.= 6.000 <13:23:40> Reusing previous cell geometry for gradient smoothing. <13:23:45> Block Length= 128 <13:23:48> >>>> PTBAS <13:23:49> >>>> CYCLE <13:24:04> 1 <13:24:18> 2 ErrMat 0.00326973 MaxEl 0.00183317 <13:24:33> 3 ErrMat 0.00202418 MaxEl 0.00124443 <13:24:48> 4 ErrMat 0.00182652 MaxEl 0.00078861 <13:25:03> 5 ErrMat 0.00050625 MaxEl -0.00021926 <13:25:18> 6 ErrMat 0.00018288 MaxEl 0.00007063 <13:25:33> 7 ErrMat 0.00003396 MaxEl -0.00000885 <13:25:48> 8 ErrMat 0.00001499 MaxEl -0.00000500 <13:26:02> 9 ErrMat 0.00000380 MaxEl 0.00000191 <13:26:17> 10 ErrMat 0.00000180 MaxEl -0.00000089 <13:26:17> SCF converged <13:26:32> 11 ErrMat 0.00000064 MaxEl 0.00000021 <13:26:33> >>>> TOTEN <13:27:24> >>>> POPAN <13:27:24> >>>> DEBYE <13:27:24> >>>> AMETS <13:27:24> >>>> ENGRAD Coordinates in Frequency Displacement 58 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.920233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:27:40> >>>> CORORT <13:27:40> >>>> FITINT <13:27:45> >>>> CLSMAT <13:27:45> >>>> ORTHON <13:27:45> >>>> GENPT <13:27:45> Acc.Num.Int.= 6.000 <13:27:46> Reusing previous cell geometry for gradient smoothing. <13:27:49> Block Length= 128 <13:27:53> >>>> PTBAS <13:27:53> >>>> CYCLE <13:28:08> 1 <13:28:23> 2 ErrMat 0.00019416 MaxEl -0.00005102 <13:28:38> 3 ErrMat 0.00011064 MaxEl -0.00002882 <13:28:53> 4 ErrMat 0.00005565 MaxEl -0.00002500 <13:29:07> 5 ErrMat 0.00005018 MaxEl 0.00002309 <13:29:22> 6 ErrMat 0.00001226 MaxEl -0.00000508 <13:29:37> 7 ErrMat 0.00000367 MaxEl 0.00000096 <13:29:37> SCF converged <13:29:52> 8 ErrMat 0.00000145 MaxEl -0.00000046 <13:29:53> >>>> TOTEN <13:30:44> >>>> POPAN <13:30:44> >>>> DEBYE <13:30:44> >>>> AMETS <13:30:44> >>>> ENGRAD Coordinates in Frequency Displacement 59 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 -0.010000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:31:00> >>>> CORORT <13:31:00> >>>> FITINT <13:31:05> >>>> CLSMAT <13:31:05> >>>> ORTHON <13:31:05> >>>> GENPT <13:31:05> Acc.Num.Int.= 6.000 <13:31:18> Block Length= 128 <13:31:22> >>>> PTBAS <13:31:23> >>>> CYCLE <13:31:39> 1 <13:31:55> 2 ErrMat 0.00298215 MaxEl -0.00179379 <13:32:11> 3 ErrMat 0.00217748 MaxEl -0.00131532 <13:32:27> 4 ErrMat 0.00157683 MaxEl -0.00098626 <13:32:43> 5 ErrMat 0.00005827 MaxEl -0.00001756 <13:32:59> 6 ErrMat 0.00002725 MaxEl -0.00000838 <13:33:16> 7 ErrMat 0.00001439 MaxEl -0.00000381 <13:33:32> 8 ErrMat 0.00000784 MaxEl 0.00000369 <13:33:48> 9 ErrMat 0.00000405 MaxEl -0.00000215 <13:34:04> 10 ErrMat 0.00000104 MaxEl 0.00000047 <13:34:05> SCF converged <13:34:21> 11 ErrMat 0.00000042 MaxEl 0.00000014 <13:34:21> >>>> TOTEN <13:35:19> >>>> POPAN <13:35:19> >>>> DEBYE <13:35:19> >>>> AMETS <13:35:19> >>>> ENGRAD Coordinates in Frequency Displacement 60 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.010000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:35:36> >>>> CORORT <13:35:36> >>>> FITINT <13:35:41> >>>> CLSMAT <13:35:41> >>>> ORTHON <13:35:41> >>>> GENPT <13:35:41> Acc.Num.Int.= 6.000 <13:35:42> Reusing previous cell geometry for gradient smoothing. <13:35:49> Block Length= 128 <13:35:52> >>>> PTBAS <13:35:53> >>>> CYCLE <13:36:09> 1 <13:36:25> 2 ErrMat 0.00038932 MaxEl -0.00023606 <13:36:42> 3 ErrMat 0.00026871 MaxEl -0.00017490 <13:36:58> 4 ErrMat 0.00033446 MaxEl -0.00017217 <13:37:14> 5 ErrMat 0.00004237 MaxEl 0.00001328 <13:37:30> 6 ErrMat 0.00001078 MaxEl 0.00000319 <13:37:47> 7 ErrMat 0.00000541 MaxEl -0.00000133 <13:38:03> 8 ErrMat 0.00000211 MaxEl 0.00000083 <13:38:03> SCF converged <13:38:19> 9 ErrMat 0.00000047 MaxEl 0.00000014 <13:38:20> >>>> TOTEN <13:39:18> >>>> POPAN <13:39:18> >>>> DEBYE <13:39:18> >>>> AMETS <13:39:18> >>>> ENGRAD Coordinates in Frequency Displacement 61 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.002223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:39:35> >>>> CORORT <13:39:35> >>>> FITINT <13:39:40> >>>> CLSMAT <13:39:40> >>>> ORTHON <13:39:40> >>>> GENPT <13:39:41> Acc.Num.Int.= 6.000 <13:39:47> Block Length= 128 <13:39:51> >>>> PTBAS <13:39:51> >>>> CYCLE <13:40:06> 1 <13:40:21> 2 ErrMat 0.00269927 MaxEl -0.00144697 <13:40:36> 3 ErrMat 0.00109441 MaxEl 0.00041294 <13:40:51> 4 ErrMat 0.00066941 MaxEl 0.00025419 <13:41:06> 5 ErrMat 0.00039205 MaxEl 0.00014108 <13:41:21> 6 ErrMat 0.00013715 MaxEl -0.00003938 <13:41:36> 7 ErrMat 0.00003195 MaxEl 0.00001086 <13:41:50> 8 ErrMat 0.00000922 MaxEl 0.00000420 <13:42:05> 9 ErrMat 0.00000369 MaxEl -0.00000203 <13:42:20> 10 ErrMat 0.00000143 MaxEl 0.00000065 <13:42:21> SCF converged <13:42:36> 11 ErrMat 0.00000036 MaxEl 0.00000011 <13:42:36> >>>> TOTEN <13:43:29> >>>> POPAN <13:43:29> >>>> DEBYE <13:43:29> >>>> AMETS <13:43:29> >>>> ENGRAD Coordinates in Frequency Displacement 62 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.022223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:43:44> >>>> CORORT <13:43:44> >>>> FITINT <13:43:50> >>>> CLSMAT <13:43:50> >>>> ORTHON <13:43:50> >>>> GENPT <13:43:50> Acc.Num.Int.= 6.000 <13:43:50> Reusing previous cell geometry for gradient smoothing. <13:43:54> Block Length= 128 <13:43:57> >>>> PTBAS <13:43:58> >>>> CYCLE <13:44:13> 1 <13:44:28> 2 ErrMat 0.00021101 MaxEl 0.00008671 <13:44:43> 3 ErrMat 0.00013532 MaxEl 0.00006972 <13:44:57> 4 ErrMat 0.00010132 MaxEl 0.00005453 <13:45:12> 5 ErrMat 0.00006586 MaxEl -0.00003570 <13:45:27> 6 ErrMat 0.00000557 MaxEl -0.00000190 <13:45:42> 7 ErrMat 0.00000237 MaxEl -0.00000084 <13:45:42> SCF converged <13:45:57> 8 ErrMat 0.00000145 MaxEl -0.00000051 <13:45:57> >>>> TOTEN <13:46:50> >>>> POPAN <13:46:50> >>>> DEBYE <13:46:50> >>>> AMETS <13:46:50> >>>> ENGRAD Coordinates in Frequency Displacement 63 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.144429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:47:05> >>>> CORORT <13:47:05> >>>> FITINT <13:47:11> >>>> CLSMAT <13:47:11> >>>> ORTHON <13:47:11> >>>> GENPT <13:47:11> Acc.Num.Int.= 6.000 <13:47:11> Reusing previous cell geometry for gradient smoothing. <13:47:15> Block Length= 128 <13:47:18> >>>> PTBAS <13:47:19> >>>> CYCLE <13:47:33> 1 <13:47:48> 2 ErrMat 0.00278735 MaxEl -0.00190234 <13:48:03> 3 ErrMat 0.00164819 MaxEl -0.00117203 <13:48:18> 4 ErrMat 0.00174765 MaxEl 0.00098834 <13:48:33> 5 ErrMat 0.00033483 MaxEl -0.00012104 <13:48:48> 6 ErrMat 0.00013569 MaxEl 0.00005028 <13:49:02> 7 ErrMat 0.00002558 MaxEl 0.00000891 <13:49:17> 8 ErrMat 0.00001120 MaxEl 0.00000434 <13:49:32> 9 ErrMat 0.00000333 MaxEl 0.00000123 <13:49:47> 10 ErrMat 0.00000182 MaxEl -0.00000090 <13:49:47> SCF converged <13:50:02> 11 ErrMat 0.00000054 MaxEl 0.00000029 <13:50:02> >>>> TOTEN <13:50:55> >>>> POPAN <13:50:55> >>>> DEBYE <13:50:55> >>>> AMETS <13:50:55> >>>> ENGRAD Coordinates in Frequency Displacement 64 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.164429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:51:10> >>>> CORORT <13:51:10> >>>> FITINT <13:51:16> >>>> CLSMAT <13:51:16> >>>> ORTHON <13:51:16> >>>> GENPT <13:51:16> Acc.Num.Int.= 6.000 <13:51:16> Reusing previous cell geometry for gradient smoothing. <13:51:21> Block Length= 128 <13:51:24> >>>> PTBAS <13:51:25> >>>> CYCLE <13:51:39> 1 <13:51:54> 2 ErrMat 0.00029853 MaxEl 0.00014001 <13:52:10> 3 ErrMat 0.00014761 MaxEl 0.00008762 <13:52:25> 4 ErrMat 0.00011536 MaxEl 0.00006265 <13:52:40> 5 ErrMat 0.00006538 MaxEl -0.00002616 <13:52:54> 6 ErrMat 0.00013810 MaxEl -0.00010939 <13:53:09> 7 ErrMat 0.00013945 MaxEl -0.00011047 <13:53:24> 8 ErrMat 0.00002278 MaxEl 0.00001685 <13:53:39> 9 ErrMat 0.00001831 MaxEl 0.00000747 <13:53:54> 10 ErrMat 0.00001275 MaxEl 0.00000888 <13:54:08> 11 ErrMat 0.00000918 MaxEl 0.00000723 <13:54:23> 12 ErrMat 0.00000750 MaxEl 0.00000596 <13:54:38> 13 ErrMat 0.00000627 MaxEl 0.00000499 <13:54:53> 14 ErrMat 0.00000467 MaxEl 0.00000372 <13:55:08> 15 ErrMat 0.00000045 MaxEl -0.00000025 <13:55:08> SCF converged <13:55:23> 16 ErrMat 0.00000018 MaxEl -0.00000011 <13:55:23> >>>> TOTEN <13:56:15> >>>> POPAN <13:56:15> >>>> DEBYE <13:56:15> >>>> AMETS <13:56:15> >>>> ENGRAD Coordinates in Frequency Displacement 65 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 -0.010000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <13:56:30> >>>> CORORT <13:56:30> >>>> FITINT <13:56:36> >>>> CLSMAT <13:56:36> >>>> ORTHON <13:56:36> >>>> GENPT <13:56:36> Acc.Num.Int.= 6.000 <13:56:49> Block Length= 128 <13:56:53> >>>> PTBAS <13:56:54> >>>> CYCLE <13:57:10> 1 <13:57:26> 2 ErrMat 0.00135441 MaxEl 0.00078166 <13:57:44> 3 ErrMat 0.00098556 MaxEl 0.00057336 <13:58:00> 4 ErrMat 0.00083812 MaxEl -0.00052515 <13:58:17> 5 ErrMat 0.00003822 MaxEl -0.00001182 <13:58:34> 6 ErrMat 0.00001892 MaxEl 0.00000711 <13:58:50> 7 ErrMat 0.00000992 MaxEl -0.00000297 <13:59:07> 8 ErrMat 0.00000348 MaxEl 0.00000129 <13:59:23> 9 ErrMat 0.00000185 MaxEl -0.00000103 <13:59:40> 10 ErrMat 0.00000039 MaxEl 0.00000017 <13:59:40> SCF converged <13:59:57> 11 ErrMat 0.00000018 MaxEl -0.00000007 <13:59:57> >>>> TOTEN <14:00:55> >>>> POPAN <14:00:55> >>>> DEBYE <14:00:55> >>>> AMETS <14:00:56> >>>> ENGRAD Coordinates in Frequency Displacement 66 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.010000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:01:11> >>>> CORORT <14:01:11> >>>> FITINT <14:01:17> >>>> CLSMAT <14:01:17> >>>> ORTHON <14:01:17> >>>> GENPT <14:01:17> Acc.Num.Int.= 6.000 <14:01:17> Reusing previous cell geometry for gradient smoothing. <14:01:27> Block Length= 128 <14:01:31> >>>> PTBAS <14:01:31> >>>> CYCLE <14:01:48> 1 <14:02:04> 2 ErrMat 0.00021053 MaxEl 0.00009541 <14:02:21> 3 ErrMat 0.00014363 MaxEl 0.00007152 <14:02:37> 4 ErrMat 0.00014237 MaxEl 0.00004338 <14:02:54> 5 ErrMat 0.00004021 MaxEl -0.00001549 <14:03:10> 6 ErrMat 0.00001323 MaxEl 0.00000432 <14:03:27> 7 ErrMat 0.00000493 MaxEl -0.00000190 <14:03:44> 8 ErrMat 0.00000148 MaxEl 0.00000043 <14:03:44> SCF converged <14:04:00> 9 ErrMat 0.00000043 MaxEl -0.00000016 <14:04:01> >>>> TOTEN <14:04:59> >>>> POPAN <14:04:59> >>>> DEBYE <14:04:59> >>>> AMETS <14:04:59> >>>> ENGRAD Coordinates in Frequency Displacement 67 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.445501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:05:16> >>>> CORORT <14:05:16> >>>> FITINT <14:05:22> >>>> CLSMAT <14:05:22> >>>> ORTHON <14:05:22> >>>> GENPT <14:05:22> Acc.Num.Int.= 6.000 <14:05:29> Block Length= 128 <14:05:32> >>>> PTBAS <14:05:33> >>>> CYCLE <14:05:47> 1 <14:06:02> 2 ErrMat 0.00334876 MaxEl -0.00172113 <14:06:17> 3 ErrMat 0.00116371 MaxEl 0.00042885 <14:06:32> 4 ErrMat 0.00071905 MaxEl -0.00025456 <14:06:48> 5 ErrMat 0.00034769 MaxEl 0.00009826 <14:07:03> 6 ErrMat 0.00013589 MaxEl 0.00004630 <14:07:17> 7 ErrMat 0.00002857 MaxEl -0.00001500 <14:07:32> 8 ErrMat 0.00001251 MaxEl 0.00000575 <14:07:47> 9 ErrMat 0.00000491 MaxEl -0.00000199 <14:08:02> 10 ErrMat 0.00000165 MaxEl 0.00000055 <14:08:03> SCF converged <14:08:18> 11 ErrMat 0.00000048 MaxEl 0.00000015 <14:08:18> >>>> TOTEN <14:09:09> >>>> POPAN <14:09:10> >>>> DEBYE <14:09:10> >>>> AMETS <14:09:10> >>>> ENGRAD Coordinates in Frequency Displacement 68 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.465501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:09:25> >>>> CORORT <14:09:25> >>>> FITINT <14:09:31> >>>> CLSMAT <14:09:31> >>>> ORTHON <14:09:31> >>>> GENPT <14:09:31> Acc.Num.Int.= 6.000 <14:09:31> Reusing previous cell geometry for gradient smoothing. <14:09:36> Block Length= 128 <14:09:39> >>>> PTBAS <14:09:39> >>>> CYCLE <14:09:54> 1 <14:10:09> 2 ErrMat 0.00019867 MaxEl 0.00008879 <14:10:24> 3 ErrMat 0.00012517 MaxEl 0.00006664 <14:10:39> 4 ErrMat 0.00008575 MaxEl -0.00005224 <14:10:53> 5 ErrMat 0.00007152 MaxEl 0.00004205 <14:11:08> 6 ErrMat 0.00001080 MaxEl -0.00000335 <14:11:23> 7 ErrMat 0.00000364 MaxEl 0.00000140 <14:11:38> 8 ErrMat 0.00000262 MaxEl 0.00000086 <14:11:38> SCF converged <14:11:53> 9 ErrMat 0.00000099 MaxEl 0.00000061 <14:11:53> >>>> TOTEN <14:12:45> >>>> POPAN <14:12:45> >>>> DEBYE <14:12:45> >>>> AMETS <14:12:45> >>>> ENGRAD Coordinates in Frequency Displacement 69 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.566634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:13:01> >>>> CORORT <14:13:01> >>>> FITINT <14:13:06> >>>> CLSMAT <14:13:06> >>>> ORTHON <14:13:06> >>>> GENPT <14:13:06> Acc.Num.Int.= 6.000 <14:13:06> Reusing previous cell geometry for gradient smoothing. <14:13:11> Block Length= 128 <14:13:14> >>>> PTBAS <14:13:14> >>>> CYCLE <14:13:29> 1 <14:13:44> 2 ErrMat 0.00328726 MaxEl -0.00200579 <14:13:59> 3 ErrMat 0.00178153 MaxEl -0.00121722 <14:14:14> 4 ErrMat 0.00160784 MaxEl 0.00045913 <14:14:28> 5 ErrMat 0.00042059 MaxEl 0.00012966 <14:14:43> 6 ErrMat 0.00014049 MaxEl 0.00006978 <14:14:58> 7 ErrMat 0.00004166 MaxEl -0.00002006 <14:15:13> 8 ErrMat 0.00001431 MaxEl 0.00000445 <14:15:28> 9 ErrMat 0.00000445 MaxEl -0.00000171 <14:15:43> 10 ErrMat 0.00000163 MaxEl -0.00000067 <14:15:43> SCF converged <14:15:58> 11 ErrMat 0.00000052 MaxEl 0.00000028 <14:15:58> >>>> TOTEN <14:16:50> >>>> POPAN <14:16:50> >>>> DEBYE <14:16:50> >>>> AMETS <14:16:50> >>>> ENGRAD Coordinates in Frequency Displacement 70 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.546634 0.000000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:17:05> >>>> CORORT <14:17:05> >>>> FITINT <14:17:11> >>>> CLSMAT <14:17:11> >>>> ORTHON <14:17:11> >>>> GENPT <14:17:11> Acc.Num.Int.= 6.000 <14:17:11> Reusing previous cell geometry for gradient smoothing. <14:17:16> Block Length= 128 <14:17:19> >>>> PTBAS <14:17:20> >>>> CYCLE <14:17:34> 1 <14:17:49> 2 ErrMat 0.00030572 MaxEl 0.00014033 <14:18:04> 3 ErrMat 0.00013409 MaxEl -0.00006804 <14:18:19> 4 ErrMat 0.00009306 MaxEl 0.00004995 <14:18:34> 5 ErrMat 0.00005270 MaxEl -0.00001656 <14:18:48> 6 ErrMat 0.00001502 MaxEl -0.00000451 <14:19:03> 7 ErrMat 0.00000370 MaxEl -0.00000178 <14:19:18> 8 ErrMat 0.00000174 MaxEl 0.00000089 <14:19:18> SCF converged <14:19:33> 9 ErrMat 0.00000065 MaxEl -0.00000022 <14:19:33> >>>> TOTEN <14:20:25> >>>> POPAN <14:20:25> >>>> DEBYE <14:20:25> >>>> AMETS <14:20:25> >>>> ENGRAD Coordinates in Frequency Displacement 71 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 -0.010000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:20:41> >>>> CORORT <14:20:41> >>>> FITINT <14:20:46> >>>> CLSMAT <14:20:46> >>>> ORTHON <14:20:46> >>>> GENPT <14:20:46> Acc.Num.Int.= 6.000 <14:20:59> Block Length= 128 <14:21:02> >>>> PTBAS <14:21:03> >>>> CYCLE <14:21:20> 1 <14:21:36> 2 ErrMat 0.00129976 MaxEl -0.00074898 <14:21:52> 3 ErrMat 0.00101258 MaxEl -0.00055093 <14:22:09> 4 ErrMat 0.00146412 MaxEl -0.00073594 <14:22:25> 5 ErrMat 0.00060847 MaxEl 0.00016759 <14:22:42> 6 ErrMat 0.00044051 MaxEl -0.00020038 <14:22:58> 7 ErrMat 0.00037589 MaxEl -0.00017800 <14:23:15> 8 ErrMat 0.00026155 MaxEl -0.00012247 <14:23:31> 9 ErrMat 0.00016838 MaxEl -0.00007510 <14:23:49> 10 ErrMat 0.00001386 MaxEl 0.00000393 <14:24:05> 11 ErrMat 0.00000666 MaxEl 0.00000191 <14:24:22> 12 ErrMat 0.00000150 MaxEl 0.00000067 <14:24:22> SCF converged <14:24:39> 13 ErrMat 0.00000066 MaxEl 0.00000023 <14:24:39> >>>> TOTEN <14:25:37> >>>> POPAN <14:25:37> >>>> DEBYE <14:25:37> >>>> AMETS <14:25:37> >>>> ENGRAD Coordinates in Frequency Displacement 72 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.010000 13.H 4.714807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:25:54> >>>> CORORT <14:25:55> >>>> FITINT <14:26:00> >>>> CLSMAT <14:26:00> >>>> ORTHON <14:26:00> >>>> GENPT <14:26:00> Acc.Num.Int.= 6.000 <14:26:01> Reusing previous cell geometry for gradient smoothing. <14:26:09> Block Length= 128 <14:26:12> >>>> PTBAS <14:26:13> >>>> CYCLE <14:26:29> 1 <14:26:46> 2 ErrMat 0.00025392 MaxEl 0.00009577 <14:27:02> 3 ErrMat 0.00014115 MaxEl 0.00007257 <14:27:19> 4 ErrMat 0.00009299 MaxEl -0.00003332 <14:27:35> 5 ErrMat 0.00005389 MaxEl 0.00003079 <14:27:52> 6 ErrMat 0.00000984 MaxEl -0.00000508 <14:28:08> 7 ErrMat 0.00000521 MaxEl 0.00000220 <14:28:25> 8 ErrMat 0.00000135 MaxEl -0.00000053 <14:28:25> SCF converged <14:28:42> 9 ErrMat 0.00000057 MaxEl -0.00000021 <14:28:42> >>>> TOTEN <14:29:40> >>>> POPAN <14:29:40> >>>> DEBYE <14:29:40> >>>> AMETS <14:29:40> >>>> ENGRAD Coordinates in Frequency Displacement 73 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.704807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:29:57> >>>> CORORT <14:29:57> >>>> FITINT <14:30:03> >>>> CLSMAT <14:30:03> >>>> ORTHON <14:30:03> >>>> GENPT <14:30:03> Acc.Num.Int.= 6.000 <14:30:10> Block Length= 128 <14:30:13> >>>> PTBAS <14:30:14> >>>> CYCLE <14:30:28> 1 <14:30:43> 2 ErrMat 0.00269777 MaxEl 0.00119212 <14:30:58> 3 ErrMat 0.00155873 MaxEl 0.00082923 <14:31:13> 4 ErrMat 0.00167721 MaxEl -0.00077095 <14:31:28> 5 ErrMat 0.00031157 MaxEl 0.00013780 <14:31:43> 6 ErrMat 0.00017098 MaxEl -0.00005731 <14:31:57> 7 ErrMat 0.00002793 MaxEl 0.00000643 <14:32:12> 8 ErrMat 0.00001193 MaxEl 0.00000405 <14:32:27> 9 ErrMat 0.00000373 MaxEl -0.00000173 <14:32:42> 10 ErrMat 0.00000153 MaxEl 0.00000078 <14:32:42> SCF converged <14:32:57> 11 ErrMat 0.00000032 MaxEl -0.00000013 <14:32:58> >>>> TOTEN <14:33:50> >>>> POPAN <14:33:50> >>>> DEBYE <14:33:50> >>>> AMETS <14:33:50> >>>> ENGRAD Coordinates in Frequency Displacement 74 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.724807 -1.577980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:34:05> >>>> CORORT <14:34:05> >>>> FITINT <14:34:11> >>>> CLSMAT <14:34:11> >>>> ORTHON <14:34:11> >>>> GENPT <14:34:11> Acc.Num.Int.= 6.000 <14:34:11> Reusing previous cell geometry for gradient smoothing. <14:34:16> Block Length= 128 <14:34:19> >>>> PTBAS <14:34:20> >>>> CYCLE <14:34:34> 1 <14:34:49> 2 ErrMat 0.00027184 MaxEl 0.00011383 <14:35:04> 3 ErrMat 0.00014827 MaxEl 0.00007305 <14:35:19> 4 ErrMat 0.00014437 MaxEl 0.00009084 <14:35:34> 5 ErrMat 0.00005599 MaxEl -0.00001922 <14:35:49> 6 ErrMat 0.00001369 MaxEl -0.00000456 <14:36:03> 7 ErrMat 0.00000467 MaxEl -0.00000119 <14:36:18> 8 ErrMat 0.00000206 MaxEl 0.00000073 <14:36:18> SCF converged <14:36:33> 9 ErrMat 0.00000047 MaxEl 0.00000023 <14:36:34> >>>> TOTEN <14:37:26> >>>> POPAN <14:37:26> >>>> DEBYE <14:37:26> >>>> AMETS <14:37:26> >>>> ENGRAD Coordinates in Frequency Displacement 75 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.587980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:37:41> >>>> CORORT <14:37:41> >>>> FITINT <14:37:47> >>>> CLSMAT <14:37:47> >>>> ORTHON <14:37:47> >>>> GENPT <14:37:47> Acc.Num.Int.= 6.000 <14:37:47> Reusing previous cell geometry for gradient smoothing. <14:37:52> Block Length= 128 <14:37:55> >>>> PTBAS <14:37:56> >>>> CYCLE <14:38:11> 1 <14:38:25> 2 ErrMat 0.00254883 MaxEl 0.00137100 <14:38:40> 3 ErrMat 0.00115480 MaxEl 0.00078622 <14:38:55> 4 ErrMat 0.00092570 MaxEl -0.00052624 <14:39:10> 5 ErrMat 0.00028718 MaxEl 0.00010612 <14:39:25> 6 ErrMat 0.00010648 MaxEl -0.00003337 <14:39:40> 7 ErrMat 0.00002776 MaxEl -0.00000867 <14:39:55> 8 ErrMat 0.00001090 MaxEl 0.00000525 <14:40:10> 9 ErrMat 0.00000431 MaxEl -0.00000256 <14:40:24> 10 ErrMat 0.00000124 MaxEl 0.00000049 <14:40:25> SCF converged <14:40:40> 11 ErrMat 0.00000031 MaxEl 0.00000008 <14:40:40> >>>> TOTEN <14:41:32> >>>> POPAN <14:41:32> >>>> DEBYE <14:41:32> >>>> AMETS <14:41:32> >>>> ENGRAD Coordinates in Frequency Displacement 76 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.567980 0.000000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:41:47> >>>> CORORT <14:41:48> >>>> FITINT <14:41:53> >>>> CLSMAT <14:41:53> >>>> ORTHON <14:41:53> >>>> GENPT <14:41:53> Acc.Num.Int.= 6.000 <14:41:53> Reusing previous cell geometry for gradient smoothing. <14:41:58> Block Length= 128 <14:42:01> >>>> PTBAS <14:42:02> >>>> CYCLE <14:42:16> 1 <14:42:31> 2 ErrMat 0.00023098 MaxEl 0.00008361 <14:42:46> 3 ErrMat 0.00012775 MaxEl 0.00005623 <14:43:01> 4 ErrMat 0.00010352 MaxEl -0.00006546 <14:43:16> 5 ErrMat 0.00006901 MaxEl 0.00003171 <14:43:30> 6 ErrMat 0.00000584 MaxEl -0.00000196 <14:43:45> 7 ErrMat 0.00000362 MaxEl -0.00000109 <14:44:00> 8 ErrMat 0.00000112 MaxEl 0.00000049 <14:44:00> SCF converged <14:44:15> 9 ErrMat 0.00000048 MaxEl -0.00000023 <14:44:16> >>>> TOTEN <14:45:07> >>>> POPAN <14:45:07> >>>> DEBYE <14:45:07> >>>> AMETS <14:45:07> >>>> ENGRAD Coordinates in Frequency Displacement 77 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 -0.010000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:45:23> >>>> CORORT <14:45:23> >>>> FITINT <14:45:28> >>>> CLSMAT <14:45:28> >>>> ORTHON <14:45:28> >>>> GENPT <14:45:28> Acc.Num.Int.= 6.000 <14:45:41> Block Length= 128 <14:45:44> >>>> PTBAS <14:45:45> >>>> CYCLE <14:46:00> 1 <14:46:16> 2 ErrMat 0.00135031 MaxEl 0.00079069 <14:46:32> 3 ErrMat 0.00099092 MaxEl 0.00058042 <14:46:48> 4 ErrMat 0.00022534 MaxEl -0.00012574 <14:47:04> 5 ErrMat 0.00003520 MaxEl 0.00002034 <14:47:20> 6 ErrMat 0.00001621 MaxEl -0.00000570 <14:47:36> 7 ErrMat 0.00000816 MaxEl 0.00000363 <14:47:52> 8 ErrMat 0.00000310 MaxEl 0.00000098 <14:47:52> SCF converged <14:48:08> 9 ErrMat 0.00000116 MaxEl -0.00000056 <14:48:08> >>>> TOTEN <14:49:04> >>>> POPAN <14:49:04> >>>> DEBYE <14:49:04> >>>> AMETS <14:49:04> >>>> ENGRAD Coordinates in Frequency Displacement 78 Atom X Y Z (Angstrom) 1.C -1.275568 0.692949 0.000000 2.C -1.211011 -0.742036 0.000000 3.C 0.032360 -1.415271 0.000000 4.C 1.275568 -0.692949 0.000000 5.C 1.211011 0.742036 0.000000 6.H -2.143529 -1.330976 0.000000 7.H 0.053320 -2.519080 0.000000 8.H 2.143529 1.330976 0.000000 9.C 2.571440 -1.457016 0.000000 10.C 3.824633 -0.930233 0.000000 11.H 4.012223 0.154429 0.000000 12.H 2.455501 -2.556634 0.000000 13.H 4.714807 -1.577980 0.010000 14.C -2.571440 1.457016 0.000000 15.H -2.455501 2.556634 0.000000 16.C -3.824633 0.930233 0.000000 17.H -4.012223 -0.154429 0.000000 18.H -4.714807 1.577980 0.000000 19.C -0.032360 1.415271 0.000000 20.H -0.053320 2.519080 0.000000 <14:49:21> >>>> CORORT <14:49:21> >>>> FITINT <14:49:26> >>>> CLSMAT <14:49:26> >>>> ORTHON <14:49:26> >>>> GENPT <14:49:26> Acc.Num.Int.= 6.000 <14:49:27> Reusing previous cell geometry for gradient smoothing. <14:49:36> Block Length= 128 <14:49:39> >>>> PTBAS <14:49:40> >>>> CYCLE <14:49:56> 1 <14:50:12> 2 ErrMat 0.00020076 MaxEl 0.00009772 <14:50:28> 3 ErrMat 0.00013076 MaxEl 0.00007387 <14:50:43> 4 ErrMat 0.00014743 MaxEl -0.00008392 <14:50:59> 5 ErrMat 0.00002884 MaxEl 0.00000911 <14:51:15> 6 ErrMat 0.00000816 MaxEl -0.00000291 <14:51:31> 7 ErrMat 0.00000303 MaxEl -0.00000076 <14:51:31> SCF converged <14:51:47> 8 ErrMat 0.00000155 MaxEl 0.00000075 <14:51:48> >>>> TOTEN <14:52:43> >>>> POPAN <14:52:43> >>>> DEBYE <14:52:43> >>>> AMETS <14:52:43> >>>> ENGRAD <14:53:00> ... <14:53:00> Skipping symmetry-equivalent displacements <14:53:00> ... <14:53:00> Force Constants computed <14:53:00> >>>> CORORT <14:53:00> >>>> FITINT <14:53:06> >>>> CLSMAT <14:53:06> >>>> ORTHON <14:53:06> >>>> GENPT <14:53:06> Acc.Num.Int.= 6.000 <14:53:12> Boundaries 1. RPNTOU <14:53:12> END cclib-1.1/data/ADF/basicADF2007.01/dvb_gopt.adfout0000664000175000017500000116755312106006175021024 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 15:58:44 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.27 System= 0.29 Elapsed= 0.90 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.73 0.00 0.00 0.00 0.76 1 INIT ................ 0.01 3.28 0.00 0.34 0.08 8.73 1 GEOMET ................ 0.05 19.71 0.27 93.24 0.41 45.16 1 INPUTA ................ 0.01 2.19 0.00 0.34 0.01 0.78 1 MAINSY ................ 0.02 6.20 0.00 0.34 0.03 3.80 1 SYMFIT ................ 0.00 0.36 0.00 0.00 0.00 0.14 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.36 1 SYMORB ................ 0.00 0.73 0.00 0.00 0.05 5.36 1 FITINT ................ 0.02 7.30 0.00 0.00 0.03 3.54 1 CLSMAT ................ 0.00 0.73 0.00 0.00 0.00 0.40 1 ORTHON ................ 0.00 1.09 0.00 0.00 0.00 0.51 1 ETALOW ................ 0.00 0.36 0.00 0.00 0.00 0.18 1 GENPT ................ 0.02 8.76 0.00 1.69 0.03 3.81 1 PTBAS ................ 0.01 2.55 0.00 0.68 0.01 1.29 3 FOCKY ................ 0.02 27.37 0.00 0.68 0.03 10.15 3 FOCKTR ................ 0.00 1.82 0.00 0.00 0.00 0.47 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 2.19 0.00 0.34 0.00 1.18 3 EMERGE ................ 0.00 2.92 0.00 0.34 0.01 1.96 1 COREPS ................ 0.01 3.28 0.00 0.68 0.02 1.94 1 POPAN ................ 0.01 2.55 0.00 0.34 0.01 1.19 1 DEBYE ................ 0.00 0.36 0.00 0.00 0.00 0.39 1 QMPOT ................ 0.01 3.29 0.00 0.34 0.01 1.04 1 EXIT PROCEDURE ......... 0.01 2.19 0.00 0.68 0.06 6.85 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <15:58:44> ADF 2007.01 RunTime: Oct29-2007 15:58:44 <15:58:44> Hydrogen (SZ) <15:58:45> RunType : CREATE <15:58:45> Net Charge: 0 (Nuclei minus Electrons) <15:58:45> Symmetry : ATOM <15:58:45> >>>> CORORT <15:58:45> >>>> FITINT <15:58:45> >>>> CLSMAT <15:58:45> >>>> ORTHON <15:58:45> >>>> GENPT <15:58:45> Acc.Num.Int.= 10.000 <15:58:45> Block Length= 34 <15:58:45> >>>> PTBAS <15:58:45> >>>> CYCLE <15:58:45> 1 <15:58:45> 2 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:45> SCF converged <15:58:45> 3 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:45> Solutions with partially occupied orbitals may not be <15:58:45> lowest in energy. You might consider lowering the <15:58:45> symmetry in the input and explicitly specifying integer <15:58:45> occupations. In that case always check that you obtain <15:58:45> an aufbau solution. <15:58:45> >>>> COREPS <15:58:45> >>>> POPAN <15:58:45> >>>> DEBYE <15:58:45> NORMAL TERMINATION <15:58:45> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 15:58:46 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.32 System= 0.29 Elapsed= 0.91 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.61 0.00 0.33 0.00 0.53 1 INIT ................ 0.01 3.03 0.00 1.00 0.07 8.02 1 GEOMET ................ 0.05 16.67 0.28 95.00 0.40 43.99 1 INPUTA ................ 0.01 1.82 0.00 0.33 0.01 0.78 1 MAINSY ................ 0.02 6.97 0.00 0.00 0.04 4.01 1 SYMFIT ................ 0.00 0.30 0.00 0.00 0.00 0.14 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.26 1 SYMORB ................ 0.00 1.52 0.00 0.00 0.01 1.26 1 FITINT ................ 0.02 7.58 0.00 0.00 0.03 3.72 1 CLSMAT ................ 0.00 0.30 0.00 0.00 0.00 0.29 1 ORTHON ................ 0.00 0.91 0.00 0.00 0.01 0.59 1 ETALOW ................ 0.00 0.61 0.00 0.33 0.00 0.30 1 GENPT ................ 0.03 8.18 0.00 1.00 0.03 3.72 1 PTBAS ................ 0.01 3.03 0.00 0.00 0.01 1.18 3 FOCKY ................ 0.03 28.48 0.00 0.67 0.03 11.44 3 FOCKTR ................ 0.00 1.82 0.00 0.00 0.00 0.50 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 0.91 0.00 0.00 0.00 0.96 3 EMERGE ................ 0.01 5.45 0.00 0.00 0.01 2.67 1 COREPS ................ 0.01 3.94 0.00 0.00 0.02 2.02 1 POPAN ................ 0.01 3.33 0.00 0.00 0.01 1.32 1 DEBYE ................ 0.00 0.61 0.00 0.33 0.00 0.39 1 QMPOT ................ 0.01 2.73 0.00 0.33 0.01 1.12 1 EXIT PROCEDURE ......... 0.00 1.21 0.00 0.67 0.10 10.78 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <15:58:44> ADF 2007.01 RunTime: Oct29-2007 15:58:44 <15:58:44> Hydrogen (SZ) <15:58:45> RunType : CREATE <15:58:45> Net Charge: 0 (Nuclei minus Electrons) <15:58:45> Symmetry : ATOM <15:58:45> >>>> CORORT <15:58:45> >>>> FITINT <15:58:45> >>>> CLSMAT <15:58:45> >>>> ORTHON <15:58:45> >>>> GENPT <15:58:45> Acc.Num.Int.= 10.000 <15:58:45> Block Length= 34 <15:58:45> >>>> PTBAS <15:58:45> >>>> CYCLE <15:58:45> 1 <15:58:45> 2 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:45> SCF converged <15:58:45> 3 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:45> Solutions with partially occupied orbitals may not be <15:58:45> lowest in energy. You might consider lowering the <15:58:45> symmetry in the input and explicitly specifying integer <15:58:45> occupations. In that case always check that you obtain <15:58:45> an aufbau solution. <15:58:45> >>>> COREPS <15:58:45> >>>> POPAN <15:58:45> >>>> DEBYE <15:58:45> NORMAL TERMINATION <15:58:45> END <15:58:46> ADF 2007.01 RunTime: Oct29-2007 15:58:46 <15:58:46> Carbon (SZ) <15:58:46> RunType : CREATE <15:58:46> Net Charge: 0 (Nuclei minus Electrons) <15:58:46> Symmetry : ATOM <15:58:46> >>>> CORORT <15:58:46> >>>> FITINT <15:58:46> >>>> CLSMAT <15:58:46> >>>> ORTHON <15:58:46> >>>> GENPT <15:58:46> Acc.Num.Int.= 10.000 <15:58:46> Block Length= 48 <15:58:46> >>>> PTBAS <15:58:46> >>>> CYCLE <15:58:46> 1 <15:58:46> 2 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:46> SCF converged <15:58:46> 3 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:46> Solutions with partially occupied orbitals may not be <15:58:46> lowest in energy. You might consider lowering the <15:58:46> symmetry in the input and explicitly specifying integer <15:58:46> occupations. In that case always check that you obtain <15:58:46> an aufbau solution. <15:58:46> >>>> COREPS <15:58:46> >>>> POPAN <15:58:46> >>>> DEBYE <15:58:47> NORMAL TERMINATION <15:58:47> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP charge 0 0 atoms C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.391558 C 1.199912 0.000000 2.091623 C 2.381427 0.000000 1.405722 C 2.381427 0.000000 0.014165 H -0.949187 0.000000 1.937349 H 1.193861 0.000000 3.187592 H 3.330614 0.000000 -0.531626 C 3.669632 0.000000 2.146185 C 4.871380 0.000000 1.546808 H 4.930305 0.000000 0.444834 H 3.585803 0.000000 3.241279 H 5.787099 0.000000 2.100305 C -1.288205 0.000000 -0.740463 H -1.204377 0.000000 -1.835557 C -2.489953 0.000000 -0.141086 H -2.548878 0.000000 0.960888 H -3.405672 0.000000 -0.694583 C 1.181515 0.000000 -0.685901 H 1.187566 0.000000 -1.781870 end XC GGA Blyp end geometry end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 15:58:47 1,4-divinyl-benzene, SZ, BLYP =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct29-2007 15:58:46 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct29-2007 15:58:44 title: Hydrogen (SZ) ********************************************* * R U N T Y P E : GEOMETRY OPTIMIZATION * ********************************************* =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.1907 0.7029 0.0000 6.00 6.00 12.0000 2 C -1.1907 -0.6887 0.0000 6.00 6.00 12.0000 3 C 0.0092 -1.3888 0.0000 6.00 6.00 12.0000 4 C 1.1907 -0.7029 0.0000 6.00 6.00 12.0000 5 C 1.1907 0.6887 0.0000 6.00 6.00 12.0000 6 H -2.1399 -1.2345 0.0000 1.00 1.00 1.0078 7 H 0.0031 -2.4847 0.0000 1.00 1.00 1.0078 8 H 2.1399 1.2345 0.0000 1.00 1.00 1.0078 9 C 2.4789 -1.4433 0.0000 6.00 6.00 12.0000 10 C 3.6807 -0.8439 0.0000 6.00 6.00 12.0000 11 H 3.7396 0.2580 0.0000 1.00 1.00 1.0078 12 H 2.3951 -2.5384 0.0000 1.00 1.00 1.0078 13 H 4.5964 -1.3974 0.0000 1.00 1.00 1.0078 14 C -2.4789 1.4433 0.0000 6.00 6.00 12.0000 15 H -2.3951 2.5384 0.0000 1.00 1.00 1.0078 16 C -3.6807 0.8439 0.0000 6.00 6.00 12.0000 17 H -3.7396 -0.2580 0.0000 1.00 1.00 1.0078 18 H -4.5964 1.3974 0.0000 1.00 1.00 1.0078 19 C -0.0092 1.3888 0.0000 6.00 6.00 12.0000 20 H -0.0031 2.4847 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.1907 0.7029 0.0000 2 C 2 C -1.1907 -0.6887 0.0000 3 C 3 C 0.0092 -1.3888 0.0000 4 C 4 C 1.1907 -0.7029 0.0000 5 C 5 C 1.1907 0.6887 0.0000 6 C 9 C 2.4789 -1.4433 0.0000 7 C 10 C 3.6807 -0.8439 0.0000 8 C 14 C -2.4789 1.4433 0.0000 9 C 16 C -3.6807 0.8439 0.0000 10 C 19 C -0.0092 1.3888 0.0000 11 H 6 H -2.1399 -1.2345 0.0000 12 H 7 H 0.0031 -2.4847 0.0000 13 H 8 H 2.1399 1.2345 0.0000 14 H 11 H 3.7396 0.2580 0.0000 15 H 12 H 2.3951 -2.5384 0.0000 16 H 13 H 4.5964 -1.3974 0.0000 17 H 15 H -2.3951 2.5384 0.0000 18 H 17 H -3.7396 -0.2580 0.0000 19 H 18 H -4.5964 1.3974 0.0000 20 H 20 H -0.0031 2.4847 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.392 0.000 3) 2.411 1.389 0.000 4) 2.765 2.381 1.366 0.000 5) 2.381 2.751 2.390 1.392 0.000 6) 2.157 1.095 2.155 3.373 3.846 0.000 7) 3.404 2.157 1.096 2.141 3.388 2.481 0.000 8) 3.373 3.846 3.380 2.157 1.095 4.941 4.289 0.000 9) 4.251 3.746 2.470 1.486 2.491 4.624 2.686 2.699 0.000 10) 5.111 4.874 3.712 2.494 2.924 5.834 4.027 2.587 1.343 0.000 11) 4.950 5.020 4.078 2.724 2.585 6.066 4.635 1.874 2.118 1.104 0.000 12) 4.834 4.035 2.648 2.195 3.445 4.719 2.393 3.782 1.098 2.127 3.103 0.000 13) 6.156 5.830 4.587 3.476 3.994 6.738 4.720 3.600 2.118 1.070 1.864 2.479 0.000 14) 1.486 2.491 3.770 4.251 3.746 2.699 4.647 4.624 5.737 6.571 6.330 6.294 7.624 0.000 15) 2.195 3.445 4.605 4.834 4.035 3.782 5.566 4.719 6.294 6.954 6.545 6.980 8.023 1.098 0.000 16) 2.494 2.924 4.313 5.111 4.874 2.587 4.965 5.834 6.571 7.552 7.443 6.954 8.575 1.343 2.127 0.000 17) 2.724 2.585 3.916 4.950 5.020 1.874 4.355 6.066 6.330 7.443 7.497 6.545 8.413 2.118 3.103 1.104 0.000 18) 3.476 3.994 5.383 6.156 5.830 3.600 6.019 6.738 7.624 8.575 8.413 8.023 9.608 2.118 2.479 1.070 1.864 0.000 19) 1.366 2.390 2.778 2.411 1.389 3.380 3.874 2.155 3.770 4.313 3.916 4.605 5.383 2.470 2.648 3.712 4.078 4.587 0.000 20) 2.141 3.388 3.874 3.404 2.157 4.289 4.969 2.481 4.647 4.965 4.355 5.566 6.019 2.686 2.393 4.027 4.635 4.720 1.096 0.000 Min. Distance = 1.0700 Max. Distance = 9.6082 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2H) Irreducible Representations, including subspecies ------------------------------------------------- A.g B.g A.u B.u Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A.g === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) 0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) 0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) -0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) -0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) 0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) 0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) -0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) -0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) 0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) 0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) -0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) -0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) 0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) 0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) -0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) -0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) 0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) 0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) -0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) -0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) 0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) 0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) 0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) 0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) 0.71 1 S 19 === B.g === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) -0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) -0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) -0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) -0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) -0.71 1 P:z 9 === A.u === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) 0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) 0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) 0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) 0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) 0.71 1 P:z 9 === B.u === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) -0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) -0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) 0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) 0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) -0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) -0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) 0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) 0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) -0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) -0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) 0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) 0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) -0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) -0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) 0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) 0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) -0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) -0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) 0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) 0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) -0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) -0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) -0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) -0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) -0.71 1 S 19 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 =============================== G E O M E T R Y U P D A T E S =============================== Optimization coordinates: Cartesian Optimization code branch: OLD Hessian update method: BFGS (Broyden-Fletcher-Goldfarb-Shanno) Iterative Geometry Improvements: Max. nr. of iterations: 30 Convergence criteria: Change in energy (hartree): 0.0010000000 Gradients (au/Angstrom): 0.0100000000 Cart/bondlength changes (Angstrom): 0.0100000000 Angular changes (degree): 0.5000000000 Max. steps to take: Cart/bondlengths (Angstrom): 0.1500000000 Angles (degree): 10.0000000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 3.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 1900 Points in the Atomic Polyhedra 13079 Points in the Outer Region 2988 ---------------------------------------------------- Total 17967 Sum of Weights 71114.031031 Total nr. of points: 17967 Nr. of blocks: 141 Block length: 128 Nr. of dummy points: 81 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7434) ( 2.00 -0.6526) ( 2.00 -0.5284) ( 2.00 -0.5006) ( 2.00 -0.4557) ( 2.00 -0.4094) ( 2.00 -0.3502) ( 2.00 -0.3019) ( 2.00 -0.2500) ( 2.00 -0.2403) ( 0.00 0.2871) ( 0.00 0.3217) ( 0.00 0.3620) ( 0.00 0.4081) ( 0.00 0.4435) ( 0.00 0.4874) ( 0.00 0.5260) ( 0.00 0.5928) ( 0.00 0.6077) ( 0.00 0.7433) B.g :1...5 ( 2.00 -0.2322) ( 2.00 -0.1697) ( 2.00 -0.1332) ( 0.00 0.0659) ( 0.00 0.2346) A.u :1...5 ( 2.00 -0.2919) ( 2.00 -0.1836) ( 0.00 0.0096) ( 0.00 0.0541) ( 0.00 0.1420) B.u :6...25 ( 2.00 -0.6865) ( 2.00 -0.6348) ( 2.00 -0.6020) ( 2.00 -0.4732) ( 2.00 -0.3933) ( 2.00 -0.3586) ( 2.00 -0.3500) ( 2.00 -0.3262) ( 2.00 -0.3061) ( 2.00 -0.2655) ( 0.00 0.2863) ( 0.00 0.3347) ( 0.00 0.3610) ( 0.00 0.3731) ( 0.00 0.4230) ( 0.00 0.5091) ( 0.00 0.5470) ( 0.00 0.5702) ( 0.00 0.6604) ( 0.00 0.7634) CYCLE 2 d-Pmat mean: 0.52E-02 imax= 45: -0.34E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7459) ( 2.00 -0.6502) ( 2.00 -0.5296) ( 2.00 -0.5020) ( 2.00 -0.4563) ( 2.00 -0.4091) ( 2.00 -0.3478) ( 2.00 -0.3009) ( 2.00 -0.2519) ( 2.00 -0.2425) ( 0.00 0.2859) B.g :1...4 ( 2.00 -0.2328) ( 2.00 -0.1704) ( 2.00 -0.1322) ( 0.00 0.0676) A.u :1...3 ( 2.00 -0.2935) ( 2.00 -0.1809) ( 0.00 0.0101) B.u :6...16 ( 2.00 -0.6872) ( 2.00 -0.6361) ( 2.00 -0.6015) ( 2.00 -0.4731) ( 2.00 -0.3927) ( 2.00 -0.3599) ( 2.00 -0.3505) ( 2.00 -0.3273) ( 2.00 -0.3060) ( 2.00 -0.2662) ( 0.00 0.2865) CYCLE 3 d-Pmat mean: 0.53E-02 imax= 40: -0.23E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7439) ( 2.00 -0.6428) ( 2.00 -0.5285) ( 2.00 -0.5009) ( 2.00 -0.4552) ( 2.00 -0.4056) ( 2.00 -0.3441) ( 2.00 -0.2993) ( 2.00 -0.2520) ( 2.00 -0.2416) ( 0.00 0.2867) B.g :1...4 ( 2.00 -0.2268) ( 2.00 -0.1659) ( 2.00 -0.1278) ( 0.00 0.0727) A.u :1...3 ( 2.00 -0.2889) ( 2.00 -0.1730) ( 0.00 0.0129) B.u :6...16 ( 2.00 -0.6830) ( 2.00 -0.6337) ( 2.00 -0.5980) ( 2.00 -0.4719) ( 2.00 -0.3893) ( 2.00 -0.3604) ( 2.00 -0.3491) ( 2.00 -0.3263) ( 2.00 -0.3021) ( 2.00 -0.2655) ( 0.00 0.2888) CYCLE 4 d-Pmat mean: 0.62E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7439) ( 2.00 -0.6446) ( 2.00 -0.5289) ( 2.00 -0.5010) ( 2.00 -0.4555) ( 2.00 -0.4068) ( 2.00 -0.3445) ( 2.00 -0.2995) ( 2.00 -0.2522) ( 2.00 -0.2429) ( 0.00 0.2857) B.g :1...4 ( 2.00 -0.2279) ( 2.00 -0.1671) ( 2.00 -0.1273) ( 0.00 0.0707) A.u :1...3 ( 2.00 -0.2891) ( 2.00 -0.1749) ( 0.00 0.0134) B.u :6...16 ( 2.00 -0.6841) ( 2.00 -0.6347) ( 2.00 -0.5978) ( 2.00 -0.4728) ( 2.00 -0.3899) ( 2.00 -0.3607) ( 2.00 -0.3488) ( 2.00 -0.3271) ( 2.00 -0.3034) ( 2.00 -0.2658) ( 0.00 0.2882) CYCLE 5 d-Pmat mean: 0.22E-02 imax= 20: 0.84E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7448) ( 2.00 -0.6443) ( 2.00 -0.5292) ( 2.00 -0.5014) ( 2.00 -0.4555) ( 2.00 -0.4067) ( 2.00 -0.3443) ( 2.00 -0.2995) ( 2.00 -0.2526) ( 2.00 -0.2431) ( 0.00 0.2858) B.g :1...4 ( 2.00 -0.2285) ( 2.00 -0.1668) ( 2.00 -0.1279) ( 0.00 0.0712) A.u :1...3 ( 2.00 -0.2899) ( 2.00 -0.1744) ( 0.00 0.0128) B.u :6...16 ( 2.00 -0.6847) ( 2.00 -0.6345) ( 2.00 -0.5983) ( 2.00 -0.4727) ( 2.00 -0.3901) ( 2.00 -0.3607) ( 2.00 -0.3494) ( 2.00 -0.3269) ( 2.00 -0.3033) ( 2.00 -0.2662) ( 0.00 0.2882) CYCLE 6 d-Pmat mean: 0.29E-03 imax= 20: -0.69E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7449) ( 2.00 -0.6441) ( 2.00 -0.5292) ( 2.00 -0.5015) ( 2.00 -0.4556) ( 2.00 -0.4066) ( 2.00 -0.3441) ( 2.00 -0.2994) ( 2.00 -0.2527) ( 2.00 -0.2431) ( 0.00 0.2858) B.g :1...4 ( 2.00 -0.2283) ( 2.00 -0.1670) ( 2.00 -0.1277) ( 0.00 0.0715) A.u :1...3 ( 2.00 -0.2899) ( 2.00 -0.1741) ( 0.00 0.0129) B.u :6...16 ( 2.00 -0.6845) ( 2.00 -0.6347) ( 2.00 -0.5982) ( 2.00 -0.4725) ( 2.00 -0.3900) ( 2.00 -0.3608) ( 2.00 -0.3493) ( 2.00 -0.3270) ( 2.00 -0.3032) ( 2.00 -0.2660) ( 0.00 0.2883) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7448) ( 2.00 -0.6440) ( 2.00 -0.5292) ( 2.00 -0.5014) ( 2.00 -0.4556) ( 2.00 -0.4065) ( 2.00 -0.3441) ( 2.00 -0.2994) ( 2.00 -0.2526) ( 2.00 -0.2431) ( 0.00 0.2858) ( 0.00 0.3258) ( 0.00 0.3618) ( 0.00 0.4047) ( 0.00 0.4425) ( 0.00 0.4849) ( 0.00 0.5247) ( 0.00 0.5943) ( 0.00 0.6087) ( 0.00 0.7377) B.g :1...5 ( 2.00 -0.2283) ( 2.00 -0.1670) ( 2.00 -0.1277) ( 0.00 0.0715) ( 0.00 0.2313) A.u :1...5 ( 2.00 -0.2899) ( 2.00 -0.1741) ( 0.00 0.0129) ( 0.00 0.0545) ( 0.00 0.1417) B.u :6...25 ( 2.00 -0.6845) ( 2.00 -0.6347) ( 2.00 -0.5981) ( 2.00 -0.4725) ( 2.00 -0.3899) ( 2.00 -0.3608) ( 2.00 -0.3493) ( 2.00 -0.3270) ( 2.00 -0.3032) ( 2.00 -0.2660) ( 0.00 0.2883) ( 0.00 0.3321) ( 0.00 0.3594) ( 0.00 0.3746) ( 0.00 0.4239) ( 0.00 0.5082) ( 0.00 0.5478) ( 0.00 0.5693) ( 0.00 0.6605) ( 0.00 0.7554) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000489272459 Orthogonalized Fragments: 0.00064105813736 SCF: 0.00018787739382 Gross Charges per Atom (Z minus electrons) ========================================== -0.0099 -0.0742 -0.0817 -0.0099 -0.0742 0.0805 0.0822 0.0805 -0.0754 -0.1598 0.0759 0.0777 0.0848 -0.0754 0.0777 -0.1598 0.0759 0.0848 -0.0817 0.0822 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.036617 -0.197923 0.023077 2 C 0.534004 0.117187 -0.005167 3 C 0.528030 0.124008 -0.038962 4 C -0.036617 -0.197923 0.023077 5 C 0.534004 0.117187 -0.005167 6 H -0.520021 -0.064984 0.009341 7 H -0.516913 -0.045843 0.039721 8 H -0.520021 -0.064984 0.009341 9 C 0.522640 0.043879 -0.022668 10 C 1.073004 0.358089 -0.133883 11 H -0.529611 -0.140683 0.052903 12 H -0.522458 -0.061560 0.026121 13 H -0.532057 -0.132171 0.049518 14 C 0.522640 0.043879 -0.022668 15 H -0.522458 -0.061560 0.026121 16 C 1.073004 0.358089 -0.133883 17 H -0.529611 -0.140683 0.052903 18 H -0.532057 -0.132171 0.049518 19 C 0.528030 0.124008 -0.038962 20 H -0.516913 -0.045843 0.039721 ============================= G E O M E T R Y U P D A T E *** 1 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.105900 -0.006866 0.000000 2 C 0.026087 0.054340 0.000000 3 C 0.073917 0.071995 0.000000 4 C -0.105900 0.006866 0.000000 5 C -0.026087 -0.054340 0.000000 6 H 0.004222 0.006227 0.000000 7 H -0.000874 0.009542 0.000000 8 H -0.004222 -0.006227 0.000000 9 C -0.000098 0.017912 0.000000 10 C 0.010110 -0.035281 0.000000 11 H -0.012304 0.008573 0.000000 12 H -0.001629 0.009362 0.000000 13 H -0.041223 0.021880 0.000000 14 C 0.000098 -0.017912 0.000000 15 H 0.001629 -0.009362 0.000000 16 C -0.010110 0.035281 0.000000 17 H 0.012304 -0.008573 0.000000 18 H 0.041223 -0.021880 0.000000 19 C -0.073917 -0.071995 0.000000 20 H 0.000874 -0.009542 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.105900 0.000000 0.006866 2 C 0.026087 0.000000 -0.054340 3 C 0.073917 0.000000 -0.071995 4 C -0.105900 0.000000 -0.006866 5 C -0.026087 0.000000 0.054340 6 H 0.004222 0.000000 -0.006227 7 H -0.000874 0.000000 -0.009542 8 H -0.004222 0.000000 0.006227 9 C -0.000098 0.000000 -0.017912 10 C 0.010110 0.000000 0.035281 11 H -0.012304 0.000000 -0.008573 12 H -0.001629 0.000000 -0.009362 13 H -0.041223 0.000000 -0.021880 14 C 0.000098 0.000000 0.017912 15 H 0.001629 0.000000 0.009362 16 C -0.010110 0.000000 -0.035281 17 H 0.012304 0.000000 0.008573 18 H 0.041223 0.000000 0.021880 19 C -0.073917 0.000000 0.071995 20 H 0.000874 0.000000 0.009542 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : 0.00000000 new : -5.14170647 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -5.14170647 0.00100000 YES 1.00000000 gradient max 0.10589636 0.01000000 NO 1.00000000 gradient rms 0.03154463 0.00666667 NO 1.00000000 cart. step max 0.10157528 0.01000000 NO 1.00000000 cart. step rms 0.03853429 0.00666667 NO 1.00000000 prediction dE : -0.01639343 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.337147 1.351266 0.000000 -1.236765 0.715059 0.000000 2 C -2.293808 -1.338129 0.000000 -1.213831 -0.708107 0.000000 3 C 0.009990 -2.670656 0.000000 0.005287 -1.413250 0.000000 4 C 2.337147 -1.351266 0.000000 1.236765 -0.715059 0.000000 5 C 2.293808 1.338129 0.000000 1.213831 0.708107 0.000000 6 H -4.086248 -2.388405 0.000000 -2.162349 -1.263889 0.000000 7 H -0.012454 -4.753046 0.000000 -0.006590 -2.515203 0.000000 8 H 4.086248 2.388405 0.000000 2.162349 1.263889 0.000000 9 C 4.797817 -2.769486 0.000000 2.538895 -1.465549 0.000000 10 C 7.097775 -1.647916 0.000000 3.755981 -0.872040 0.000000 11 H 7.258753 0.421789 0.000000 3.841167 0.223201 0.000000 12 H 4.634041 -4.852593 0.000000 2.452229 -2.567882 0.000000 13 H 8.876986 -2.723576 0.000000 4.697499 -1.441254 0.000000 14 C -4.797817 2.769486 0.000000 -2.538895 1.465549 0.000000 15 H -4.634041 4.852593 0.000000 -2.452229 2.567882 0.000000 16 C -7.097775 1.647916 0.000000 -3.755981 0.872040 0.000000 17 H -7.258753 -0.421789 0.000000 -3.841167 -0.223201 0.000000 18 H -8.876986 2.723576 0.000000 -4.697499 1.441254 0.000000 19 C -0.009990 2.670656 0.000000 -0.005287 1.413250 0.000000 20 H 0.012454 4.753046 0.000000 0.006590 2.515203 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.087025 0.000000 -0.023051 -0.046052 0.000000 -0.012198 1 2 3 2 C -0.043686 0.000000 2.666344 -0.023117 0.000000 1.410968 4 5 6 3 C 2.260113 0.000000 3.998871 1.196000 0.000000 2.116111 7 8 9 4 C 4.587270 0.000000 2.679481 2.427479 0.000000 1.417920 10 11 12 5 C 4.543930 0.000000 -0.009914 2.404544 0.000000 -0.005246 13 14 15 6 H -1.836126 0.000000 3.716620 -0.971636 0.000000 1.966750 16 17 18 7 H 2.237669 0.000000 6.081261 1.184123 0.000000 3.218064 19 20 21 8 H 6.336371 0.000000 -1.060190 3.353063 0.000000 -0.561028 22 23 24 9 C 7.047939 0.000000 4.097701 3.729609 0.000000 2.168410 25 26 27 10 C 9.347898 0.000000 2.976131 4.946694 0.000000 1.574901 28 29 30 11 H 9.508876 0.000000 0.906426 5.031880 0.000000 0.479660 31 32 33 12 H 6.884164 0.000000 6.180808 3.642943 0.000000 3.270743 34 35 36 13 H 11.127109 0.000000 4.051791 5.888212 0.000000 2.144115 37 38 39 14 C -2.547695 0.000000 -1.441271 -1.348182 0.000000 -0.762688 40 41 42 15 H -2.383919 0.000000 -3.524378 -1.261516 0.000000 -1.865021 43 44 45 16 C -4.847653 0.000000 -0.319701 -2.565267 0.000000 -0.169178 46 47 48 17 H -5.008631 0.000000 1.750004 -2.650453 0.000000 0.926062 49 50 51 18 H -6.626864 0.000000 -1.395361 -3.506785 0.000000 -0.738393 52 53 54 19 C 2.240132 0.000000 -1.342441 1.185427 0.000000 -0.710389 55 56 57 20 H 2.262576 0.000000 -3.424831 1.197304 0.000000 -1.812342 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 3.48 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 1610 Points in the Atomic Polyhedra 9763 Points in the Outer Region 2412 ---------------------------------------------------- Total 13785 Sum of Weights 64403.083960 Total nr. of points: 13785 Nr. of blocks: 108 Block length: 128 Nr. of dummy points: 39 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7285) ( 2.00 -0.6405) ( 2.00 -0.5227) ( 2.00 -0.4961) ( 2.00 -0.4494) ( 2.00 -0.4024) ( 2.00 -0.3407) ( 2.00 -0.2987) ( 2.00 -0.2497) ( 2.00 -0.2429) ( 0.00 0.2791) ( 0.00 0.3200) ( 0.00 0.3455) ( 0.00 0.3748) ( 0.00 0.4174) ( 0.00 0.4539) ( 0.00 0.5067) ( 0.00 0.5683) ( 0.00 0.5903) ( 0.00 0.6921) B.g :1...5 ( 2.00 -0.2230) ( 2.00 -0.1629) ( 2.00 -0.1253) ( 0.00 0.0664) ( 0.00 0.2129) A.u :1...5 ( 2.00 -0.2780) ( 2.00 -0.1737) ( 0.00 0.0070) ( 0.00 0.0509) ( 0.00 0.1318) B.u :6...25 ( 2.00 -0.6766) ( 2.00 -0.6260) ( 2.00 -0.5929) ( 2.00 -0.4713) ( 2.00 -0.3826) ( 2.00 -0.3589) ( 2.00 -0.3445) ( 2.00 -0.3236) ( 2.00 -0.3006) ( 2.00 -0.2650) ( 0.00 0.2848) ( 0.00 0.3194) ( 0.00 0.3457) ( 0.00 0.3622) ( 0.00 0.4004) ( 0.00 0.4779) ( 0.00 0.5221) ( 0.00 0.5430) ( 0.00 0.6314) ( 0.00 0.7073) CYCLE 2 d-Pmat mean: 0.88E-03 imax= 45: 0.42E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7278) ( 2.00 -0.6398) ( 2.00 -0.5222) ( 2.00 -0.4956) ( 2.00 -0.4491) ( 2.00 -0.4018) ( 2.00 -0.3406) ( 2.00 -0.2984) ( 2.00 -0.2491) ( 2.00 -0.2424) ( 0.00 0.2796) B.g :1...4 ( 2.00 -0.2221) ( 2.00 -0.1623) ( 2.00 -0.1247) ( 0.00 0.0671) A.u :1...3 ( 2.00 -0.2772) ( 2.00 -0.1730) ( 0.00 0.0076) B.u :6...16 ( 2.00 -0.6757) ( 2.00 -0.6256) ( 2.00 -0.5923) ( 2.00 -0.4710) ( 2.00 -0.3823) ( 2.00 -0.3586) ( 2.00 -0.3438) ( 2.00 -0.3231) ( 2.00 -0.3001) ( 2.00 -0.2647) ( 0.00 0.2853) CYCLE 3 d-Pmat mean: 0.15E-02 imax= 59: 0.94E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7264) ( 2.00 -0.6380) ( 2.00 -0.5214) ( 2.00 -0.4947) ( 2.00 -0.4488) ( 2.00 -0.4006) ( 2.00 -0.3403) ( 2.00 -0.2973) ( 2.00 -0.2483) ( 2.00 -0.2419) ( 0.00 0.2802) B.g :1...4 ( 2.00 -0.2204) ( 2.00 -0.1609) ( 2.00 -0.1229) ( 0.00 0.0687) A.u :1...3 ( 2.00 -0.2756) ( 2.00 -0.1711) ( 0.00 0.0092) B.u :6...16 ( 2.00 -0.6740) ( 2.00 -0.6247) ( 2.00 -0.5911) ( 2.00 -0.4704) ( 2.00 -0.3818) ( 2.00 -0.3581) ( 2.00 -0.3425) ( 2.00 -0.3220) ( 2.00 -0.2995) ( 2.00 -0.2641) ( 0.00 0.2862) CYCLE 4 d-Pmat mean: 0.10E-02 imax= 45: 0.67E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7265) ( 2.00 -0.6387) ( 2.00 -0.5217) ( 2.00 -0.4948) ( 2.00 -0.4489) ( 2.00 -0.4008) ( 2.00 -0.3408) ( 2.00 -0.2978) ( 2.00 -0.2485) ( 2.00 -0.2419) ( 0.00 0.2801) B.g :1...4 ( 2.00 -0.2206) ( 2.00 -0.1610) ( 2.00 -0.1235) ( 0.00 0.0681) A.u :1...3 ( 2.00 -0.2757) ( 2.00 -0.1718) ( 0.00 0.0087) B.u :6...16 ( 2.00 -0.6743) ( 2.00 -0.6248) ( 2.00 -0.5916) ( 2.00 -0.4707) ( 2.00 -0.3821) ( 2.00 -0.3582) ( 2.00 -0.3430) ( 2.00 -0.3221) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2860) CYCLE 5 d-Pmat mean: 0.30E-03 imax= 50: 0.13E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7267) ( 2.00 -0.6386) ( 2.00 -0.5217) ( 2.00 -0.4949) ( 2.00 -0.4490) ( 2.00 -0.4009) ( 2.00 -0.3407) ( 2.00 -0.2978) ( 2.00 -0.2486) ( 2.00 -0.2420) ( 0.00 0.2800) B.g :1...4 ( 2.00 -0.2207) ( 2.00 -0.1612) ( 2.00 -0.1235) ( 0.00 0.0682) A.u :1...3 ( 2.00 -0.2758) ( 2.00 -0.1717) ( 0.00 0.0087) B.u :6...16 ( 2.00 -0.6743) ( 2.00 -0.6250) ( 2.00 -0.5916) ( 2.00 -0.4707) ( 2.00 -0.3821) ( 2.00 -0.3583) ( 2.00 -0.3430) ( 2.00 -0.3223) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2859) CYCLE 6 d-Pmat mean: 0.66E-04 imax= 25: 0.20E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7266) ( 2.00 -0.6386) ( 2.00 -0.5217) ( 2.00 -0.4949) ( 2.00 -0.4490) ( 2.00 -0.4009) ( 2.00 -0.3407) ( 2.00 -0.2977) ( 2.00 -0.2486) ( 2.00 -0.2420) ( 0.00 0.2800) B.g :1...4 ( 2.00 -0.2206) ( 2.00 -0.1611) ( 2.00 -0.1235) ( 0.00 0.0682) A.u :1...3 ( 2.00 -0.2758) ( 2.00 -0.1717) ( 0.00 0.0087) B.u :6...16 ( 2.00 -0.6743) ( 2.00 -0.6249) ( 2.00 -0.5916) ( 2.00 -0.4706) ( 2.00 -0.3820) ( 2.00 -0.3583) ( 2.00 -0.3430) ( 2.00 -0.3223) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2859) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7266) ( 2.00 -0.6386) ( 2.00 -0.5217) ( 2.00 -0.4949) ( 2.00 -0.4490) ( 2.00 -0.4009) ( 2.00 -0.3407) ( 2.00 -0.2977) ( 2.00 -0.2485) ( 2.00 -0.2420) ( 0.00 0.2800) ( 0.00 0.3211) ( 0.00 0.3466) ( 0.00 0.3758) ( 0.00 0.4173) ( 0.00 0.4546) ( 0.00 0.5081) ( 0.00 0.5699) ( 0.00 0.5917) ( 0.00 0.6935) B.g :1...5 ( 2.00 -0.2206) ( 2.00 -0.1611) ( 2.00 -0.1235) ( 0.00 0.0682) ( 0.00 0.2147) A.u :1...5 ( 2.00 -0.2758) ( 2.00 -0.1717) ( 0.00 0.0087) ( 0.00 0.0526) ( 0.00 0.1337) B.u :6...25 ( 2.00 -0.6743) ( 2.00 -0.6249) ( 2.00 -0.5916) ( 2.00 -0.4706) ( 2.00 -0.3820) ( 2.00 -0.3583) ( 2.00 -0.3430) ( 2.00 -0.3223) ( 2.00 -0.2998) ( 2.00 -0.2643) ( 0.00 0.2859) ( 0.00 0.3208) ( 0.00 0.3466) ( 0.00 0.3620) ( 0.00 0.4014) ( 0.00 0.4789) ( 0.00 0.5229) ( 0.00 0.5440) ( 0.00 0.6334) ( 0.00 0.7088) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000488013026 Orthogonalized Fragments: 0.00060215076201 SCF: 0.00019102340582 Gross Charges per Atom (Z minus electrons) ========================================== -0.0064 -0.0763 -0.0795 -0.0064 -0.0763 0.0791 0.0798 0.0791 -0.0768 -0.1540 0.0762 0.0776 0.0803 -0.0768 0.0776 -0.1540 0.0762 0.0803 -0.0795 0.0798 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.029938 -0.189723 0.026519 2 C 0.528140 0.104915 -0.016306 3 C 0.525235 0.113064 -0.047187 4 C -0.029938 -0.189723 0.026519 5 C 0.528140 0.104915 -0.016306 6 H -0.518972 -0.058448 0.017175 7 H -0.516419 -0.041042 0.044705 8 H -0.518972 -0.058448 0.017175 9 C 0.520094 0.040460 -0.025498 10 C 1.067149 0.353589 -0.145836 11 H -0.531524 -0.138672 0.057823 12 H -0.518954 -0.058557 0.029872 13 H -0.524811 -0.125586 0.058733 14 C 0.520094 0.040460 -0.025498 15 H -0.518954 -0.058557 0.029872 16 C 1.067149 0.353589 -0.145836 17 H -0.531524 -0.138672 0.057823 18 H -0.524811 -0.125586 0.058733 19 C 0.525235 0.113064 -0.047187 20 H -0.516419 -0.041042 0.044705 ============================= G E O M E T R Y U P D A T E *** 2 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.032197 -0.003706 0.000000 2 C 0.001135 0.014690 0.000000 3 C 0.021561 0.016424 0.000000 4 C -0.032197 0.003706 0.000000 5 C -0.001135 -0.014690 0.000000 6 H 0.000988 0.003798 0.000000 7 H -0.002188 0.002247 0.000000 8 H -0.000988 -0.003798 0.000000 9 C 0.003372 0.006333 0.000000 10 C -0.008434 0.000348 0.000000 11 H -0.007469 -0.000971 0.000000 12 H -0.001247 -0.000589 0.000000 13 H 0.000721 0.001685 0.000000 14 C -0.003372 -0.006333 0.000000 15 H 0.001247 0.000589 0.000000 16 C 0.008434 -0.000348 0.000000 17 H 0.007469 0.000971 0.000000 18 H -0.000721 -0.001685 0.000000 19 C -0.021561 -0.016424 0.000000 20 H 0.002188 -0.002247 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.032197 0.000000 0.003706 2 C 0.001135 0.000000 -0.014690 3 C 0.021561 0.000000 -0.016424 4 C -0.032197 0.000000 -0.003706 5 C -0.001135 0.000000 0.014690 6 H 0.000988 0.000000 -0.003798 7 H -0.002188 0.000000 -0.002247 8 H -0.000988 0.000000 0.003798 9 C 0.003372 0.000000 -0.006333 10 C -0.008434 0.000000 -0.000348 11 H -0.007469 0.000000 0.000971 12 H -0.001247 0.000000 0.000589 13 H 0.000721 0.000000 -0.001685 14 C -0.003372 0.000000 0.006333 15 H 0.001247 0.000000 -0.000589 16 C 0.008434 0.000000 0.000348 17 H 0.007469 0.000000 -0.000971 18 H -0.000721 0.000000 0.001685 19 C -0.021561 0.000000 0.016424 20 H 0.002188 0.000000 0.002247 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.14170647 new : -5.15951374 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.01780727 0.00100000 NO 0.00346330 gradient max 0.03219530 0.01000000 NO 0.30402650 gradient rms 0.00858685 0.00666667 NO 0.27221261 cart. step max 0.07674971 0.01000000 NO 0.75559435 cart. step rms 0.02132310 0.00666667 NO 0.55335378 prediction dE : -0.00228169 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.379338 1.347668 0.000000 -1.259091 0.713155 0.000000 2 C -2.299554 -1.362607 0.000000 -1.216872 -0.721060 0.000000 3 C 0.023765 -2.682077 0.000000 0.012576 -1.419294 0.000000 4 C 2.379338 -1.347668 0.000000 1.259091 -0.713155 0.000000 5 C 2.299554 1.362607 0.000000 1.216872 0.721060 0.000000 6 H -4.084340 -2.436863 0.000000 -2.161340 -1.289533 0.000000 7 H 0.015275 -4.768369 0.000000 0.008083 -2.523312 0.000000 8 H 4.084340 2.436863 0.000000 2.161340 1.289533 0.000000 9 C 4.842679 -2.776562 0.000000 2.562635 -1.469293 0.000000 10 C 7.169757 -1.691760 0.000000 3.794072 -0.895241 0.000000 11 H 7.403789 0.378256 0.000000 3.917916 0.200165 0.000000 12 H 4.665228 -4.858536 0.000000 2.468732 -2.571027 0.000000 13 H 8.920497 -2.810818 0.000000 4.720524 -1.487421 0.000000 14 C -4.842679 2.776562 0.000000 -2.562635 1.469293 0.000000 15 H -4.665228 4.858536 0.000000 -2.468732 2.571027 0.000000 16 C -7.169757 1.691760 0.000000 -3.794072 0.895241 0.000000 17 H -7.403789 -0.378256 0.000000 -3.917916 -0.200165 0.000000 18 H -8.920497 2.810818 0.000000 -4.720524 1.487421 0.000000 19 C -0.023765 2.682077 0.000000 -0.012576 1.419294 0.000000 20 H -0.015275 4.768369 0.000000 -0.008083 2.523312 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.129215 0.000000 -0.019453 -0.068378 0.000000 -0.010294 1 2 3 2 C -0.049432 0.000000 2.690822 -0.026158 0.000000 1.423922 4 5 6 3 C 2.273887 0.000000 4.010292 1.203289 0.000000 2.122155 7 8 9 4 C 4.629460 0.000000 2.675883 2.449805 0.000000 1.416016 10 11 12 5 C 4.549677 0.000000 -0.034392 2.407585 0.000000 -0.018199 13 14 15 6 H -1.834218 0.000000 3.765078 -0.970626 0.000000 1.992394 16 17 18 7 H 2.265398 0.000000 6.096584 1.198797 0.000000 3.226173 19 20 21 8 H 6.334462 0.000000 -1.108648 3.352053 0.000000 -0.586671 22 23 24 9 C 7.092801 0.000000 4.104777 3.753349 0.000000 2.172154 25 26 27 10 C 9.419880 0.000000 3.019975 4.984786 0.000000 1.598102 28 29 30 11 H 9.653912 0.000000 0.949959 5.108630 0.000000 0.502696 31 32 33 12 H 6.915351 0.000000 6.186751 3.659446 0.000000 3.273888 34 35 36 13 H 11.170619 0.000000 4.139033 5.911237 0.000000 2.190282 37 38 39 14 C -2.592556 0.000000 -1.448347 -1.371922 0.000000 -0.766432 40 41 42 15 H -2.415106 0.000000 -3.530321 -1.278019 0.000000 -1.868165 43 44 45 16 C -4.919635 0.000000 -0.363545 -2.603359 0.000000 -0.192380 46 47 48 17 H -5.153667 0.000000 1.706471 -2.727203 0.000000 0.903026 49 50 51 18 H -6.670374 0.000000 -1.482603 -3.529810 0.000000 -0.784560 52 53 54 19 C 2.226358 0.000000 -1.353862 1.178138 0.000000 -0.716433 55 56 57 20 H 2.234847 0.000000 -3.440154 1.182630 0.000000 -1.820451 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13191 Points in the Outer Region 3062 ---------------------------------------------------- Total 18263 Sum of Weights 71975.510738 Total nr. of points: 18263 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 41 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7220) ( 2.00 -0.6379) ( 2.00 -0.5205) ( 2.00 -0.4938) ( 2.00 -0.4478) ( 2.00 -0.3989) ( 2.00 -0.3413) ( 2.00 -0.2978) ( 2.00 -0.2483) ( 2.00 -0.2421) ( 0.00 0.2775) ( 0.00 0.3198) ( 0.00 0.3409) ( 0.00 0.3670) ( 0.00 0.4092) ( 0.00 0.4475) ( 0.00 0.5002) ( 0.00 0.5593) ( 0.00 0.5867) ( 0.00 0.6786) B.g :1...5 ( 2.00 -0.2194) ( 2.00 -0.1604) ( 2.00 -0.1231) ( 0.00 0.0660) ( 0.00 0.2083) A.u :1...5 ( 2.00 -0.2725) ( 2.00 -0.1718) ( 0.00 0.0057) ( 0.00 0.0512) ( 0.00 0.1302) B.u :6...25 ( 2.00 -0.6722) ( 2.00 -0.6225) ( 2.00 -0.5910) ( 2.00 -0.4705) ( 2.00 -0.3812) ( 2.00 -0.3578) ( 2.00 -0.3417) ( 2.00 -0.3214) ( 2.00 -0.2992) ( 2.00 -0.2650) ( 0.00 0.2848) ( 0.00 0.3166) ( 0.00 0.3427) ( 0.00 0.3619) ( 0.00 0.3901) ( 0.00 0.4681) ( 0.00 0.5141) ( 0.00 0.5384) ( 0.00 0.6224) ( 0.00 0.6929) CYCLE 2 d-Pmat mean: 0.51E-03 imax= 50: 0.20E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7216) ( 2.00 -0.6376) ( 2.00 -0.5203) ( 2.00 -0.4934) ( 2.00 -0.4476) ( 2.00 -0.3987) ( 2.00 -0.3411) ( 2.00 -0.2977) ( 2.00 -0.2480) ( 2.00 -0.2418) ( 0.00 0.2777) B.g :1...4 ( 2.00 -0.2190) ( 2.00 -0.1601) ( 2.00 -0.1228) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2721) ( 2.00 -0.1716) ( 0.00 0.0060) B.u :6...16 ( 2.00 -0.6718) ( 2.00 -0.6222) ( 2.00 -0.5907) ( 2.00 -0.4704) ( 2.00 -0.3810) ( 2.00 -0.3576) ( 2.00 -0.3414) ( 2.00 -0.3212) ( 2.00 -0.2990) ( 2.00 -0.2648) ( 0.00 0.2850) CYCLE 3 d-Pmat mean: 0.69E-03 imax= 59: 0.21E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7207) ( 2.00 -0.6369) ( 2.00 -0.5200) ( 2.00 -0.4926) ( 2.00 -0.4473) ( 2.00 -0.3983) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2473) ( 2.00 -0.2414) ( 0.00 0.2783) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1592) ( 2.00 -0.1220) ( 0.00 0.0668) A.u :1...3 ( 2.00 -0.2712) ( 2.00 -0.1709) ( 0.00 0.0067) B.u :6...16 ( 2.00 -0.6709) ( 2.00 -0.6216) ( 2.00 -0.5901) ( 2.00 -0.4703) ( 2.00 -0.3805) ( 2.00 -0.3571) ( 2.00 -0.3408) ( 2.00 -0.3205) ( 2.00 -0.2984) ( 2.00 -0.2645) ( 0.00 0.2854) CYCLE 4 d-Pmat mean: 0.46E-03 imax= 45: 0.24E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3408) ( 2.00 -0.2975) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2713) ( 2.00 -0.1711) ( 0.00 0.0065) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2646) ( 0.00 0.2853) CYCLE 5 d-Pmat mean: 0.19E-03 imax= 45: -0.13E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7209) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2781) B.g :1...4 ( 2.00 -0.2184) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2714) ( 2.00 -0.1711) ( 0.00 0.0066) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6218) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3207) ( 2.00 -0.2986) ( 2.00 -0.2646) ( 0.00 0.2853) CYCLE 6 d-Pmat mean: 0.36E-04 imax= 45: 0.16E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2713) ( 2.00 -0.1710) ( 0.00 0.0066) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2645) ( 0.00 0.2853) CYCLE 7 d-Pmat mean: 0.59E-05 imax= 20: 0.18E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2713) ( 2.00 -0.1710) ( 0.00 0.0066) B.u :6...16 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2645) ( 0.00 0.2853) SCF CONVERGED CYCLE 8 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7208) ( 2.00 -0.6371) ( 2.00 -0.5201) ( 2.00 -0.4927) ( 2.00 -0.4474) ( 2.00 -0.3984) ( 2.00 -0.3407) ( 2.00 -0.2974) ( 2.00 -0.2474) ( 2.00 -0.2415) ( 0.00 0.2782) ( 0.00 0.3202) ( 0.00 0.3419) ( 0.00 0.3675) ( 0.00 0.4094) ( 0.00 0.4479) ( 0.00 0.5012) ( 0.00 0.5605) ( 0.00 0.5870) ( 0.00 0.6795) B.g :1...5 ( 2.00 -0.2183) ( 2.00 -0.1593) ( 2.00 -0.1222) ( 0.00 0.0667) ( 0.00 0.2094) A.u :1...5 ( 2.00 -0.2713) ( 2.00 -0.1710) ( 0.00 0.0066) ( 0.00 0.0523) ( 0.00 0.1310) B.u :6...25 ( 2.00 -0.6710) ( 2.00 -0.6217) ( 2.00 -0.5902) ( 2.00 -0.4703) ( 2.00 -0.3806) ( 2.00 -0.3572) ( 2.00 -0.3409) ( 2.00 -0.3206) ( 2.00 -0.2986) ( 2.00 -0.2645) ( 0.00 0.2853) ( 0.00 0.3176) ( 0.00 0.3435) ( 0.00 0.3617) ( 0.00 0.3909) ( 0.00 0.4691) ( 0.00 0.5146) ( 0.00 0.5387) ( 0.00 0.6234) ( 0.00 0.6938) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000489625748 Orthogonalized Fragments: 0.00059100840495 SCF: 0.00019230945016 Gross Charges per Atom (Z minus electrons) ========================================== -0.0055 -0.0768 -0.0788 -0.0055 -0.0768 0.0787 0.0790 0.0787 -0.0775 -0.1532 0.0759 0.0780 0.0803 -0.0775 0.0780 -0.1532 0.0759 0.0803 -0.0788 0.0790 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.028098 -0.186717 0.027594 2 C 0.526021 0.101598 -0.021185 3 C 0.524329 0.108595 -0.049021 4 C -0.028098 -0.186717 0.027594 5 C 0.526021 0.101598 -0.021185 6 H -0.518082 -0.056249 0.020679 7 H -0.516502 -0.039730 0.045208 8 H -0.518082 -0.056249 0.020679 9 C 0.520804 0.037279 -0.026796 10 C 1.066324 0.350146 -0.152336 11 H -0.530210 -0.135606 0.061507 12 H -0.518792 -0.055302 0.032998 13 H -0.525794 -0.124015 0.061353 14 C 0.520804 0.037279 -0.026796 15 H -0.518792 -0.055302 0.032998 16 C 1.066324 0.350146 -0.152336 17 H -0.530210 -0.135606 0.061507 18 H -0.525794 -0.124015 0.061353 19 C 0.524329 0.108595 -0.049021 20 H -0.516502 -0.039730 0.045208 ============================= G E O M E T R Y U P D A T E *** 3 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.008742 0.000639 0.000000 2 C -0.001561 0.002680 0.000000 3 C 0.005690 0.001802 0.000000 4 C -0.008742 -0.000639 0.000000 5 C 0.001561 -0.002680 0.000000 6 H -0.001089 0.001383 0.000000 7 H -0.001648 -0.000181 0.000000 8 H 0.001089 -0.001383 0.000000 9 C 0.001664 -0.001722 0.000000 10 C -0.000636 -0.003099 0.000000 11 H -0.002708 0.003453 0.000000 12 H -0.000435 -0.000373 0.000000 13 H -0.000043 0.002974 0.000000 14 C -0.001664 0.001722 0.000000 15 H 0.000435 0.000373 0.000000 16 C 0.000636 0.003099 0.000000 17 H 0.002708 -0.003453 0.000000 18 H 0.000043 -0.002974 0.000000 19 C -0.005690 -0.001802 0.000000 20 H 0.001648 0.000181 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.008742 0.000000 -0.000639 2 C -0.001561 0.000000 -0.002680 3 C 0.005690 0.000000 -0.001802 4 C -0.008742 0.000000 0.000639 5 C 0.001561 0.000000 0.002680 6 H -0.001089 0.000000 -0.001383 7 H -0.001648 0.000000 0.000181 8 H 0.001089 0.000000 0.001383 9 C 0.001664 0.000000 0.001722 10 C -0.000636 0.000000 0.003099 11 H -0.002708 0.000000 -0.003453 12 H -0.000435 0.000000 0.000373 13 H -0.000043 0.000000 -0.002974 14 C -0.001664 0.000000 -0.001722 15 H 0.000435 0.000000 -0.000373 16 C 0.000636 0.000000 -0.003099 17 H 0.002708 0.000000 0.003453 18 H 0.000043 0.000000 0.002974 19 C -0.005690 0.000000 0.001802 20 H 0.001648 0.000000 -0.000181 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.15951374 new : -5.16209498 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00258124 0.00100000 NO 0.14495407 gradient max 0.00874090 0.01000000 YES 0.27149629 gradient rms 0.00239515 0.00666667 YES 0.27893270 cart. step max 0.04485509 0.01000000 NO 0.58443335 cart. step rms 0.01418250 0.00666667 NO 0.66512389 prediction dE : -0.00055287 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.397439 1.332382 0.000000 -1.268670 0.705066 0.000000 2 C -2.295618 -1.381200 0.000000 -1.214789 -0.730900 0.000000 3 C 0.040015 -2.680368 0.000000 0.021175 -1.418390 0.000000 4 C 2.397439 -1.332382 0.000000 1.268670 -0.705066 0.000000 5 C 2.295618 1.381200 0.000000 1.214789 0.730900 0.000000 6 H -4.070600 -2.473328 0.000000 -2.154069 -1.308829 0.000000 7 H 0.051913 -4.766864 0.000000 0.027471 -2.522516 0.000000 8 H 4.070600 2.473328 0.000000 2.154069 1.308829 0.000000 9 C 4.854372 -2.768297 0.000000 2.568823 -1.464920 0.000000 10 C 7.201209 -1.722834 0.000000 3.810716 -0.911684 0.000000 11 H 7.488553 0.339045 0.000000 3.962772 0.179415 0.000000 12 H 4.659184 -4.848922 0.000000 2.465534 -2.565939 0.000000 13 H 8.923292 -2.891300 0.000000 4.722003 -1.530010 0.000000 14 C -4.854372 2.768297 0.000000 -2.568823 1.464920 0.000000 15 H -4.659184 4.848922 0.000000 -2.465534 2.565939 0.000000 16 C -7.201209 1.722834 0.000000 -3.810716 0.911684 0.000000 17 H -7.488553 -0.339045 0.000000 -3.962772 -0.179415 0.000000 18 H -8.923292 2.891300 0.000000 -4.722003 1.530010 0.000000 19 C -0.040015 2.680368 0.000000 -0.021175 1.418390 0.000000 20 H -0.051913 4.766864 0.000000 -0.027471 2.522516 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.147317 0.000000 -0.004167 -0.077957 0.000000 -0.002205 1 2 3 2 C -0.045496 0.000000 2.709415 -0.024075 0.000000 1.433761 4 5 6 3 C 2.290137 0.000000 4.008583 1.211888 0.000000 2.121251 7 8 9 4 C 4.647562 0.000000 2.660596 2.459384 0.000000 1.407927 10 11 12 5 C 4.545741 0.000000 -0.052985 2.405502 0.000000 -0.028038 13 14 15 6 H -1.820478 0.000000 3.801543 -0.963355 0.000000 2.011690 16 17 18 7 H 2.302035 0.000000 6.095079 1.218185 0.000000 3.225377 19 20 21 8 H 6.320722 0.000000 -1.145113 3.344782 0.000000 -0.605968 22 23 24 9 C 7.104495 0.000000 4.096512 3.759537 0.000000 2.167781 25 26 27 10 C 9.451331 0.000000 3.051049 5.001429 0.000000 1.614545 28 29 30 11 H 9.738675 0.000000 0.989170 5.153485 0.000000 0.523446 31 32 33 12 H 6.909306 0.000000 6.177137 3.656248 0.000000 3.268800 34 35 36 13 H 11.173415 0.000000 4.219515 5.912716 0.000000 2.232871 37 38 39 14 C -2.604250 0.000000 -1.440082 -1.378110 0.000000 -0.762059 40 41 42 15 H -2.409062 0.000000 -3.520707 -1.274821 0.000000 -1.863078 43 44 45 16 C -4.951087 0.000000 -0.394619 -2.620002 0.000000 -0.208823 46 47 48 17 H -5.238431 0.000000 1.667260 -2.772058 0.000000 0.882276 49 50 51 18 H -6.673170 0.000000 -1.563085 -3.531289 0.000000 -0.827149 52 53 54 19 C 2.210107 0.000000 -1.352153 1.169539 0.000000 -0.715529 55 56 57 20 H 2.198209 0.000000 -3.438649 1.163242 0.000000 -1.819655 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13164 Points in the Outer Region 3062 ---------------------------------------------------- Total 18236 Sum of Weights 71965.791505 Total nr. of points: 18236 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 68 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7202) ( 2.00 -0.6374) ( 2.00 -0.5203) ( 2.00 -0.4928) ( 2.00 -0.4475) ( 2.00 -0.3979) ( 2.00 -0.3410) ( 2.00 -0.2978) ( 2.00 -0.2476) ( 2.00 -0.2418) ( 0.00 0.2771) ( 0.00 0.3213) ( 0.00 0.3408) ( 0.00 0.3657) ( 0.00 0.4056) ( 0.00 0.4472) ( 0.00 0.4988) ( 0.00 0.5563) ( 0.00 0.5880) ( 0.00 0.6763) B.g :1...5 ( 2.00 -0.2184) ( 2.00 -0.1596) ( 2.00 -0.1225) ( 0.00 0.0661) ( 0.00 0.2080) A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1714) ( 0.00 0.0053) ( 0.00 0.0518) ( 0.00 0.1305) B.u :6...25 ( 2.00 -0.6709) ( 2.00 -0.6216) ( 2.00 -0.5908) ( 2.00 -0.4700) ( 2.00 -0.3807) ( 2.00 -0.3572) ( 2.00 -0.3416) ( 2.00 -0.3208) ( 2.00 -0.2983) ( 2.00 -0.2650) ( 0.00 0.2858) ( 0.00 0.3165) ( 0.00 0.3432) ( 0.00 0.3628) ( 0.00 0.3858) ( 0.00 0.4654) ( 0.00 0.5130) ( 0.00 0.5389) ( 0.00 0.6201) ( 0.00 0.6909) CYCLE 2 d-Pmat mean: 0.57E-03 imax= 45: -0.21E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7201) ( 2.00 -0.6372) ( 2.00 -0.5203) ( 2.00 -0.4928) ( 2.00 -0.4474) ( 2.00 -0.3979) ( 2.00 -0.3408) ( 2.00 -0.2976) ( 2.00 -0.2475) ( 2.00 -0.2417) ( 0.00 0.2772) B.g :1...4 ( 2.00 -0.2183) ( 2.00 -0.1596) ( 2.00 -0.1223) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2710) ( 2.00 -0.1713) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6708) ( 2.00 -0.6216) ( 2.00 -0.5906) ( 2.00 -0.4699) ( 2.00 -0.3806) ( 2.00 -0.3571) ( 2.00 -0.3413) ( 2.00 -0.3208) ( 2.00 -0.2983) ( 2.00 -0.2649) ( 0.00 0.2858) CYCLE 3 d-Pmat mean: 0.80E-03 imax= 39: -0.22E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7195) ( 2.00 -0.6368) ( 2.00 -0.5200) ( 2.00 -0.4920) ( 2.00 -0.4470) ( 2.00 -0.3975) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2469) ( 2.00 -0.2413) ( 0.00 0.2777) B.g :1...4 ( 2.00 -0.2178) ( 2.00 -0.1589) ( 2.00 -0.1218) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2703) ( 2.00 -0.1709) ( 0.00 0.0059) B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6210) ( 2.00 -0.5903) ( 2.00 -0.4698) ( 2.00 -0.3803) ( 2.00 -0.3566) ( 2.00 -0.3407) ( 2.00 -0.3202) ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2861) CYCLE 4 d-Pmat mean: 0.54E-03 imax= 45: -0.37E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5202) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2416) ( 0.00 0.2774) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) B.u :6...16 ( 2.00 -0.6704) ( 2.00 -0.6213) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) CYCLE 5 d-Pmat mean: 0.25E-03 imax= 45: 0.12E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5201) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2415) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1592) ( 2.00 -0.1220) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6213) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) CYCLE 6 d-Pmat mean: 0.17E-04 imax= 57: 0.65E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5201) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2415) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6212) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5201) ( 2.00 -0.4923) ( 2.00 -0.4472) ( 2.00 -0.3976) ( 2.00 -0.3406) ( 2.00 -0.2974) ( 2.00 -0.2472) ( 2.00 -0.2415) ( 0.00 0.2775) ( 0.00 0.3215) ( 0.00 0.3417) ( 0.00 0.3658) ( 0.00 0.4058) ( 0.00 0.4472) ( 0.00 0.4994) ( 0.00 0.5571) ( 0.00 0.5882) ( 0.00 0.6768) B.g :1...5 ( 2.00 -0.2180) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0665) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0058) ( 0.00 0.0523) ( 0.00 0.1308) B.u :6...25 ( 2.00 -0.6703) ( 2.00 -0.6212) ( 2.00 -0.5904) ( 2.00 -0.4698) ( 2.00 -0.3804) ( 2.00 -0.3568) ( 2.00 -0.3409) ( 2.00 -0.3204) ( 2.00 -0.2980) ( 2.00 -0.2647) ( 0.00 0.2860) ( 0.00 0.3170) ( 0.00 0.3439) ( 0.00 0.3624) ( 0.00 0.3866) ( 0.00 0.4660) ( 0.00 0.5132) ( 0.00 0.5391) ( 0.00 0.6207) ( 0.00 0.6912) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000490570277 Orthogonalized Fragments: 0.00058935939186 SCF: 0.00019268291368 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0772 -0.0783 -0.0054 -0.0772 0.0789 0.0787 0.0789 -0.0776 -0.1532 0.0763 0.0778 0.0800 -0.0776 0.0778 -0.1532 0.0763 0.0800 -0.0783 0.0787 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027808 -0.185898 0.027934 2 C 0.525469 0.101087 -0.023491 3 C 0.524615 0.107255 -0.047928 4 C -0.027808 -0.185898 0.027934 5 C 0.525469 0.101087 -0.023491 6 H -0.517599 -0.054882 0.023065 7 H -0.516926 -0.039775 0.043928 8 H -0.517599 -0.054882 0.023065 9 C 0.521317 0.035954 -0.028082 10 C 1.065848 0.349362 -0.153697 11 H -0.529750 -0.136165 0.061892 12 H -0.519477 -0.053876 0.034588 13 H -0.525690 -0.123062 0.061791 14 C 0.521317 0.035954 -0.028082 15 H -0.519477 -0.053876 0.034588 16 C 1.065848 0.349362 -0.153697 17 H -0.529750 -0.136165 0.061892 18 H -0.525690 -0.123062 0.061791 19 C 0.524615 0.107255 -0.047928 20 H -0.516926 -0.039775 0.043928 ============================= G E O M E T R Y U P D A T E *** 4 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001362 0.001094 0.000000 2 C -0.000691 -0.000160 0.000000 3 C 0.000846 -0.000637 0.000000 4 C -0.001362 -0.001094 0.000000 5 C 0.000691 0.000160 0.000000 6 H -0.000797 0.000701 0.000000 7 H -0.000956 -0.000244 0.000000 8 H 0.000797 -0.000701 0.000000 9 C 0.000214 -0.001504 0.000000 10 C -0.000435 -0.000439 0.000000 11 H -0.001569 0.001947 0.000000 12 H -0.000125 -0.000412 0.000000 13 H 0.001345 0.000676 0.000000 14 C -0.000214 0.001504 0.000000 15 H 0.000125 0.000412 0.000000 16 C 0.000435 0.000439 0.000000 17 H 0.001569 -0.001947 0.000000 18 H -0.001345 -0.000676 0.000000 19 C -0.000846 0.000637 0.000000 20 H 0.000956 0.000244 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C 0.001362 0.000000 -0.001094 2 C -0.000691 0.000000 0.000160 3 C 0.000846 0.000000 0.000637 4 C -0.001362 0.000000 0.001094 5 C 0.000691 0.000000 -0.000160 6 H -0.000797 0.000000 -0.000701 7 H -0.000956 0.000000 0.000244 8 H 0.000797 0.000000 0.000701 9 C 0.000214 0.000000 0.001504 10 C -0.000435 0.000000 0.000439 11 H -0.001569 0.000000 -0.001947 12 H -0.000125 0.000000 0.000412 13 H 0.001345 0.000000 -0.000676 14 C -0.000214 0.000000 -0.001504 15 H 0.000125 0.000000 -0.000412 16 C 0.000435 0.000000 -0.000439 17 H 0.001569 0.000000 0.001947 18 H -0.001345 0.000000 0.000676 19 C -0.000846 0.000000 -0.000637 20 H 0.000956 0.000000 -0.000244 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.16209498 new : -5.16267481 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00057983 0.00100000 YES 0.22463380 gradient max 0.00195293 0.01000000 YES 0.22342404 gradient rms 0.00077824 0.00666667 YES 0.32492425 cart. step max 0.02886127 0.01000000 NO 0.64343365 cart. step rms 0.00945002 0.00666667 NO 0.66631564 prediction dE : -0.00019028 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.405714 1.319372 0.000000 -1.273049 0.698181 0.000000 2 C -2.291814 -1.393471 0.000000 -1.212776 -0.737393 0.000000 3 C 0.051814 -2.677041 0.000000 0.027419 -1.416629 0.000000 4 C 2.405714 -1.319372 0.000000 1.273049 -0.698181 0.000000 5 C 2.291814 1.393471 0.000000 1.212776 0.737393 0.000000 6 H -4.059592 -2.497584 0.000000 -2.148243 -1.321664 0.000000 7 H 0.079657 -4.763357 0.000000 0.042153 -2.520660 0.000000 8 H 4.059592 2.497584 0.000000 2.148243 1.321664 0.000000 9 C 4.857310 -2.759785 0.000000 2.570378 -1.460415 0.000000 10 C 7.217005 -1.743026 0.000000 3.819074 -0.922369 0.000000 11 H 7.543093 0.312475 0.000000 3.991633 0.165354 0.000000 12 H 4.648583 -4.839001 0.000000 2.459924 -2.560689 0.000000 13 H 8.916302 -2.944629 0.000000 4.718304 -1.558230 0.000000 14 C -4.857310 2.759785 0.000000 -2.570378 1.460415 0.000000 15 H -4.648583 4.839001 0.000000 -2.459924 2.560689 0.000000 16 C -7.217005 1.743026 0.000000 -3.819074 0.922369 0.000000 17 H -7.543093 -0.312475 0.000000 -3.991633 -0.165354 0.000000 18 H -8.916302 2.944629 0.000000 -4.718304 1.558230 0.000000 19 C -0.051814 2.677041 0.000000 -0.027419 1.416629 0.000000 20 H -0.079657 4.763357 0.000000 -0.042153 2.520660 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.155592 0.000000 0.008843 -0.082336 0.000000 0.004680 1 2 3 2 C -0.041691 0.000000 2.721686 -0.022062 0.000000 1.440254 4 5 6 3 C 2.301936 0.000000 4.005256 1.218132 0.000000 2.119490 7 8 9 4 C 4.655836 0.000000 2.647587 2.463763 0.000000 1.401043 10 11 12 5 C 4.541936 0.000000 -0.065256 2.403489 0.000000 -0.034532 13 14 15 6 H -1.809469 0.000000 3.825799 -0.957530 0.000000 2.024526 16 17 18 7 H 2.329780 0.000000 6.091572 1.232866 0.000000 3.223521 19 20 21 8 H 6.309714 0.000000 -1.169369 3.338957 0.000000 -0.618803 22 23 24 9 C 7.107432 0.000000 4.088000 3.761091 0.000000 2.163276 25 26 27 10 C 9.467127 0.000000 3.071241 5.009788 0.000000 1.625231 28 29 30 11 H 9.793215 0.000000 1.015740 5.182346 0.000000 0.537507 31 32 33 12 H 6.898705 0.000000 6.167216 3.650638 0.000000 3.263550 34 35 36 13 H 11.166425 0.000000 4.272844 5.909017 0.000000 2.261092 37 38 39 14 C -2.607188 0.000000 -1.431570 -1.379664 0.000000 -0.757554 40 41 42 15 H -2.398461 0.000000 -3.510786 -1.269211 0.000000 -1.857828 43 44 45 16 C -4.966882 0.000000 -0.414811 -2.628361 0.000000 -0.219508 46 47 48 17 H -5.292970 0.000000 1.640690 -2.800919 0.000000 0.868215 49 50 51 18 H -6.666180 0.000000 -1.616414 -3.527590 0.000000 -0.855369 52 53 54 19 C 2.198309 0.000000 -1.348826 1.163295 0.000000 -0.713768 55 56 57 20 H 2.170465 0.000000 -3.435142 1.148561 0.000000 -1.817799 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13204 Points in the Outer Region 3062 ---------------------------------------------------- Total 18276 Sum of Weights 71965.411648 Total nr. of points: 18276 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 28 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7200) ( 2.00 -0.6372) ( 2.00 -0.5205) ( 2.00 -0.4927) ( 2.00 -0.4475) ( 2.00 -0.3975) ( 2.00 -0.3409) ( 2.00 -0.2976) ( 2.00 -0.2474) ( 2.00 -0.2419) ( 0.00 0.2770) ( 0.00 0.3225) ( 0.00 0.3418) ( 0.00 0.3655) ( 0.00 0.4043) ( 0.00 0.4476) ( 0.00 0.4982) ( 0.00 0.5550) ( 0.00 0.5898) ( 0.00 0.6763) B.g :1...5 ( 2.00 -0.2183) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0663) ( 0.00 0.2081) A.u :1...5 ( 2.00 -0.2709) ( 2.00 -0.1713) ( 0.00 0.0052) ( 0.00 0.0520) ( 0.00 0.1308) B.u :6...25 ( 2.00 -0.6706) ( 2.00 -0.6215) ( 2.00 -0.5911) ( 2.00 -0.4696) ( 2.00 -0.3807) ( 2.00 -0.3570) ( 2.00 -0.3416) ( 2.00 -0.3208) ( 2.00 -0.2981) ( 2.00 -0.2649) ( 0.00 0.2864) ( 0.00 0.3167) ( 0.00 0.3443) ( 0.00 0.3636) ( 0.00 0.3838) ( 0.00 0.4647) ( 0.00 0.5130) ( 0.00 0.5400) ( 0.00 0.6196) ( 0.00 0.6911) CYCLE 2 d-Pmat mean: 0.41E-03 imax= 45: -0.17E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6371) ( 2.00 -0.5205) ( 2.00 -0.4926) ( 2.00 -0.4475) ( 2.00 -0.3975) ( 2.00 -0.3408) ( 2.00 -0.2975) ( 2.00 -0.2473) ( 2.00 -0.2419) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0664) A.u :1...3 ( 2.00 -0.2709) ( 2.00 -0.1712) ( 0.00 0.0053) B.u :6...16 ( 2.00 -0.6705) ( 2.00 -0.6215) ( 2.00 -0.5910) ( 2.00 -0.4696) ( 2.00 -0.3806) ( 2.00 -0.3569) ( 2.00 -0.3415) ( 2.00 -0.3208) ( 2.00 -0.2980) ( 2.00 -0.2648) ( 0.00 0.2864) CYCLE 3 d-Pmat mean: 0.55E-03 imax= 39: -0.16E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7196) ( 2.00 -0.6368) ( 2.00 -0.5203) ( 2.00 -0.4921) ( 2.00 -0.4472) ( 2.00 -0.3972) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2469) ( 2.00 -0.2416) ( 0.00 0.2773) B.g :1...4 ( 2.00 -0.2179) ( 2.00 -0.1592) ( 2.00 -0.1219) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2705) ( 2.00 -0.1709) ( 0.00 0.0056) B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6211) ( 2.00 -0.5907) ( 2.00 -0.4695) ( 2.00 -0.3804) ( 2.00 -0.3566) ( 2.00 -0.3411) ( 2.00 -0.3204) ( 2.00 -0.2978) ( 2.00 -0.2647) ( 0.00 0.2866) CYCLE 4 d-Pmat mean: 0.39E-03 imax= 45: -0.25E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5205) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2418) ( 0.00 0.2771) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2865) CYCLE 5 d-Pmat mean: 0.18E-03 imax= 35: 0.83E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5204) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2417) ( 0.00 0.2772) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2866) CYCLE 6 d-Pmat mean: 0.12E-04 imax= 55: 0.46E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5204) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2417) ( 0.00 0.2772) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2866) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7198) ( 2.00 -0.6368) ( 2.00 -0.5204) ( 2.00 -0.4923) ( 2.00 -0.4473) ( 2.00 -0.3973) ( 2.00 -0.3406) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2417) ( 0.00 0.2772) ( 0.00 0.3226) ( 0.00 0.3425) ( 0.00 0.3656) ( 0.00 0.4045) ( 0.00 0.4477) ( 0.00 0.4986) ( 0.00 0.5555) ( 0.00 0.5899) ( 0.00 0.6766) B.g :1...5 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1220) ( 0.00 0.0666) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2706) ( 2.00 -0.1710) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.1310) B.u :6...25 ( 2.00 -0.6702) ( 2.00 -0.6213) ( 2.00 -0.5908) ( 2.00 -0.4695) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3412) ( 2.00 -0.3205) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2866) ( 0.00 0.3170) ( 0.00 0.3448) ( 0.00 0.3633) ( 0.00 0.3844) ( 0.00 0.4651) ( 0.00 0.5131) ( 0.00 0.5401) ( 0.00 0.6200) ( 0.00 0.6912) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491189810 Orthogonalized Fragments: 0.00058954247761 SCF: 0.00019279094184 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0774 -0.0779 -0.0054 -0.0774 0.0792 0.0785 0.0792 -0.0776 -0.1534 0.0765 0.0776 0.0800 -0.0776 0.0776 -0.1534 0.0765 0.0800 -0.0779 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027849 -0.185712 0.028136 2 C 0.525279 0.101242 -0.024698 3 C 0.524943 0.106875 -0.046797 4 C -0.027849 -0.185712 0.028136 5 C 0.525279 0.101242 -0.024698 6 H -0.517162 -0.054132 0.024434 7 H -0.517219 -0.040046 0.042803 8 H -0.517162 -0.054132 0.024434 9 C 0.521810 0.035080 -0.028558 10 C 1.065764 0.348741 -0.154915 11 H -0.529435 -0.136417 0.062283 12 H -0.520104 -0.053054 0.035417 13 H -0.526025 -0.122577 0.061894 14 C 0.521810 0.035080 -0.028558 15 H -0.520104 -0.053054 0.035417 16 C 1.065764 0.348741 -0.154915 17 H -0.529435 -0.136417 0.062283 18 H -0.526025 -0.122577 0.061894 19 C 0.524943 0.106875 -0.046797 20 H -0.517219 -0.040046 0.042803 ============================= G E O M E T R Y U P D A T E *** 5 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000641 0.000621 0.000000 2 C -0.000061 -0.000376 0.000000 3 C -0.000492 -0.000392 0.000000 4 C 0.000641 -0.000621 0.000000 5 C 0.000061 0.000376 0.000000 6 H -0.000439 0.000329 0.000000 7 H -0.000439 -0.000199 0.000000 8 H 0.000439 -0.000329 0.000000 9 C -0.000750 -0.000676 0.000000 10 C -0.000066 0.000006 0.000000 11 H -0.000741 0.001230 0.000000 12 H -0.000023 -0.000250 0.000000 13 H 0.000938 -0.000003 0.000000 14 C 0.000750 0.000676 0.000000 15 H 0.000023 0.000250 0.000000 16 C 0.000066 -0.000006 0.000000 17 H 0.000741 -0.001230 0.000000 18 H -0.000938 0.000003 0.000000 19 C 0.000492 0.000392 0.000000 20 H 0.000439 0.000199 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C -0.000641 0.000000 -0.000621 2 C -0.000061 0.000000 0.000376 3 C -0.000492 0.000000 0.000392 4 C 0.000641 0.000000 0.000621 5 C 0.000061 0.000000 -0.000376 6 H -0.000439 0.000000 -0.000329 7 H -0.000439 0.000000 0.000199 8 H 0.000439 0.000000 0.000329 9 C -0.000750 0.000000 0.000676 10 C -0.000066 0.000000 -0.000006 11 H -0.000741 0.000000 -0.001230 12 H -0.000023 0.000000 0.000250 13 H 0.000938 0.000000 0.000003 14 C 0.000750 0.000000 -0.000676 15 H 0.000023 0.000000 -0.000250 16 C 0.000066 0.000000 0.000006 17 H 0.000741 0.000000 0.001230 18 H -0.000938 0.000000 -0.000003 19 C 0.000492 0.000000 -0.000392 20 H 0.000439 0.000000 -0.000199 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.16267481 new : -5.16288432 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00020951 0.00100000 YES 0.36132414 gradient max 0.00123411 0.01000000 YES 0.63192554 gradient rms 0.00044334 0.00666667 YES 0.56967304 cart. step max 0.01385865 0.01000000 NO 0.48018145 cart. step rms 0.00462855 0.00666667 YES 0.48979253 prediction dE : -0.00004520 Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.408986 1.312659 0.000000 -1.274781 0.694629 0.000000 2 C -2.289565 -1.399380 0.000000 -1.211585 -0.740520 0.000000 3 C 0.058052 -2.675233 0.000000 0.030720 -1.415672 0.000000 4 C 2.408986 -1.312659 0.000000 1.274781 -0.694629 0.000000 5 C 2.289565 1.399380 0.000000 1.211585 0.740520 0.000000 6 H -4.053553 -2.509462 0.000000 -2.145048 -1.327950 0.000000 7 H 0.093989 -4.761269 0.000000 0.049737 -2.519555 0.000000 8 H 4.053553 2.509462 0.000000 2.145048 1.327950 0.000000 9 C 4.858480 -2.755381 0.000000 2.570997 -1.458085 0.000000 10 C 7.224004 -1.752993 0.000000 3.822778 -0.927644 0.000000 11 H 7.569282 0.298510 0.000000 4.005491 0.157965 0.000000 12 H 4.642889 -4.833775 0.000000 2.456911 -2.557924 0.000000 13 H 8.911652 -2.969899 0.000000 4.715843 -1.571603 0.000000 14 C -4.858480 2.755381 0.000000 -2.570997 1.458085 0.000000 15 H -4.642889 4.833775 0.000000 -2.456911 2.557924 0.000000 16 C -7.224004 1.752993 0.000000 -3.822778 0.927644 0.000000 17 H -7.569282 -0.298510 0.000000 -4.005491 -0.157965 0.000000 18 H -8.911652 2.969899 0.000000 -4.715843 1.571603 0.000000 19 C -0.058052 2.675233 0.000000 -0.030720 1.415672 0.000000 20 H -0.093989 4.761269 0.000000 -0.049737 2.519555 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.158864 0.000000 0.015556 -0.084067 0.000000 0.008232 1 2 3 2 C -0.039442 0.000000 2.727595 -0.020872 0.000000 1.443381 4 5 6 3 C 2.308174 0.000000 4.003448 1.221433 0.000000 2.118533 7 8 9 4 C 4.659108 0.000000 2.640874 2.465494 0.000000 1.397490 10 11 12 5 C 4.539687 0.000000 -0.071165 2.402299 0.000000 -0.037659 13 14 15 6 H -1.803431 0.000000 3.837677 -0.954335 0.000000 2.030811 16 17 18 7 H 2.344111 0.000000 6.089484 1.240450 0.000000 3.222416 19 20 21 8 H 6.303676 0.000000 -1.181247 3.335762 0.000000 -0.625089 22 23 24 9 C 7.108603 0.000000 4.083596 3.761710 0.000000 2.160946 25 26 27 10 C 9.474126 0.000000 3.081208 5.013492 0.000000 1.630505 28 29 30 11 H 9.819404 0.000000 1.029705 5.196205 0.000000 0.544897 31 32 33 12 H 6.893011 0.000000 6.161990 3.647624 0.000000 3.260785 34 35 36 13 H 11.161775 0.000000 4.298114 5.906557 0.000000 2.274464 37 38 39 14 C -2.608358 0.000000 -1.427166 -1.380283 0.000000 -0.755224 40 41 42 15 H -2.392766 0.000000 -3.505560 -1.266197 0.000000 -1.855063 43 44 45 16 C -4.973881 0.000000 -0.424778 -2.632065 0.000000 -0.224783 46 47 48 17 H -5.319160 0.000000 1.626725 -2.814778 0.000000 0.860826 49 50 51 18 H -6.661530 0.000000 -1.641684 -3.525130 0.000000 -0.868742 52 53 54 19 C 2.192071 0.000000 -1.347018 1.159994 0.000000 -0.712811 55 56 57 20 H 2.156134 0.000000 -3.433054 1.140977 0.000000 -1.816694 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13180 Points in the Outer Region 3062 ---------------------------------------------------- Total 18252 Sum of Weights 71967.950463 Total nr. of points: 18252 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 52 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7200) ( 2.00 -0.6371) ( 2.00 -0.5206) ( 2.00 -0.4925) ( 2.00 -0.4475) ( 2.00 -0.3973) ( 2.00 -0.3408) ( 2.00 -0.2974) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 0.00 0.2769) ( 0.00 0.3232) ( 0.00 0.3427) ( 0.00 0.3657) ( 0.00 0.4041) ( 0.00 0.4480) ( 0.00 0.4982) ( 0.00 0.5547) ( 0.00 0.5908) ( 0.00 0.6767) B.g :1...5 ( 2.00 -0.2182) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0666) ( 0.00 0.2083) A.u :1...5 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.1311) B.u :6...25 ( 2.00 -0.6704) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3568) ( 2.00 -0.3416) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2868) ( 0.00 0.3168) ( 0.00 0.3452) ( 0.00 0.3640) ( 0.00 0.3834) ( 0.00 0.4648) ( 0.00 0.5131) ( 0.00 0.5407) ( 0.00 0.6198) ( 0.00 0.6914) CYCLE 2 d-Pmat mean: 0.21E-03 imax= 35: -0.82E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6370) ( 2.00 -0.5206) ( 2.00 -0.4925) ( 2.00 -0.4475) ( 2.00 -0.3973) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2471) ( 2.00 -0.2420) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0666) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3568) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2868) CYCLE 3 d-Pmat mean: 0.27E-03 imax= 39: -0.76E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7198) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4923) ( 2.00 -0.4474) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2418) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1593) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6213) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3413) ( 2.00 -0.3206) ( 2.00 -0.2978) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 4 d-Pmat mean: 0.19E-03 imax= 45: -0.12E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 5 d-Pmat mean: 0.87E-04 imax= 45: 0.42E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3206) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 6 d-Pmat mean: 0.54E-05 imax= 57: 0.20E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2770) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3206) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) SCF CONVERGED CYCLE 7 *** Setting up for NEW gradients in focky *** Using FIT density in focky orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3407) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2419) ( 0.00 0.2770) ( 0.00 0.3232) ( 0.00 0.3430) ( 0.00 0.3657) ( 0.00 0.4041) ( 0.00 0.4480) ( 0.00 0.4984) ( 0.00 0.5549) ( 0.00 0.5908) ( 0.00 0.6768) B.g :1...5 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1221) ( 0.00 0.0667) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2707) ( 2.00 -0.1710) ( 0.00 0.0055) ( 0.00 0.0522) ( 0.00 0.1311) B.u :6...25 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5911) ( 2.00 -0.4694) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3206) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) ( 0.00 0.3169) ( 0.00 0.3455) ( 0.00 0.3638) ( 0.00 0.3837) ( 0.00 0.4650) ( 0.00 0.5131) ( 0.00 0.5408) ( 0.00 0.6200) ( 0.00 0.6915) Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491458073 Orthogonalized Fragments: 0.00058980841872 SCF: 0.00019285438657 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0777 -0.0054 -0.0776 0.0793 0.0785 0.0793 -0.0775 -0.1537 0.0766 0.0775 0.0800 -0.0775 0.0775 -0.1537 0.0766 0.0800 -0.0777 0.0785 Net Total: 0.00000000 ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027897 -0.185656 0.028224 2 C 0.525237 0.101386 -0.025243 3 C 0.525125 0.106770 -0.046159 4 C -0.027897 -0.185656 0.028224 5 C 0.525237 0.101386 -0.025243 6 H -0.516947 -0.053780 0.025045 7 H -0.517350 -0.040186 0.042214 8 H -0.516947 -0.053780 0.025045 9 C 0.522102 0.034638 -0.028648 10 C 1.065871 0.348296 -0.155664 11 H -0.529397 -0.136509 0.062502 12 H -0.520442 -0.052653 0.035774 13 H -0.526301 -0.122305 0.061954 14 C 0.522102 0.034638 -0.028648 15 H -0.520442 -0.052653 0.035774 16 C 1.065871 0.348296 -0.155664 17 H -0.529397 -0.136509 0.062502 18 H -0.526301 -0.122305 0.061954 19 C 0.525125 0.106770 -0.046159 20 H -0.517350 -0.040186 0.042214 ============================= G E O M E T R Y U P D A T E *** 6 *** ============================= *** Using NEW gradient routines *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000642 0.000270 0.000000 2 C 0.000113 -0.000141 0.000000 3 C -0.000490 -0.000105 0.000000 4 C 0.000642 -0.000270 0.000000 5 C -0.000113 0.000141 0.000000 6 H -0.000181 0.000170 0.000000 7 H -0.000169 -0.000086 0.000000 8 H 0.000181 -0.000170 0.000000 9 C -0.000727 -0.000239 0.000000 10 C 0.000121 0.000156 0.000000 11 H -0.000371 0.000460 0.000000 12 H 0.000027 -0.000118 0.000000 13 H 0.000373 0.000014 0.000000 14 C 0.000727 0.000239 0.000000 15 H -0.000027 0.000118 0.000000 16 C -0.000121 -0.000156 0.000000 17 H 0.000371 -0.000460 0.000000 18 H -0.000373 -0.000014 0.000000 19 C 0.000490 0.000105 0.000000 20 H 0.000169 0.000086 0.000000 ---------------------------------------- Cartesian Gradients in the Input Molecular Orientation ====================================================== Atom dE/dX dE/dY dE/dZ ---------------------------------------- 1 C -0.000642 0.000000 -0.000270 2 C 0.000113 0.000000 0.000141 3 C -0.000490 0.000000 0.000105 4 C 0.000642 0.000000 0.000270 5 C -0.000113 0.000000 -0.000141 6 H -0.000181 0.000000 -0.000170 7 H -0.000169 0.000000 0.000086 8 H 0.000181 0.000000 0.000170 9 C -0.000727 0.000000 0.000239 10 C 0.000121 0.000000 -0.000156 11 H -0.000371 0.000000 -0.000460 12 H 0.000027 0.000000 0.000118 13 H 0.000373 0.000000 -0.000014 14 C 0.000727 0.000000 -0.000239 15 H -0.000027 0.000000 -0.000118 16 C -0.000121 0.000000 0.000156 17 H 0.000371 0.000000 0.000460 18 H -0.000373 0.000000 0.000014 19 C 0.000490 0.000000 -0.000105 20 H 0.000169 0.000000 -0.000086 ---------------------------------------- ========================== Geometry Convergence Tests ========================== Energy old : -5.16288432 new : -5.16293799 Convergence tests: (Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees) Item Value Criterion Conv. Ratio ------------------------------------------------------------------------- change in energy -0.00005368 0.00100000 YES 0.25620226 gradient max 0.00072719 0.01000000 YES 0.58924107 gradient rms 0.00025778 0.00666667 YES 0.58144311 cart. step max 0.00673405 0.01000000 YES 0.48590925 cart. step rms 0.00221655 0.00666667 YES 0.47888569 prediction dE : -0.00001016 *************************************************************************************************** Geometry CONVERGED *************************************************************************************************** ******************** * Final Geometry * ******************** Coordinates (Cartesian) ======================= Atom bohr angstrom X Y Z X Y Z ------------------------------------------------------------------------------------- 1 C -2.410480 1.309501 0.000000 -1.275571 0.692958 0.000000 2 C -2.288495 -1.402216 0.000000 -1.211019 -0.742021 0.000000 3 C 0.061133 -2.674469 0.000000 0.032350 -1.415268 0.000000 4 C 2.410480 -1.309501 0.000000 1.275571 -0.692958 0.000000 5 C 2.288495 1.402216 0.000000 1.211019 0.742021 0.000000 6 H -4.050702 -2.515147 0.000000 -2.143539 -1.330958 0.000000 7 H 0.100717 -4.760366 0.000000 0.053297 -2.519077 0.000000 8 H 4.050702 2.515147 0.000000 2.143539 1.330958 0.000000 9 C 4.859344 -2.753375 0.000000 2.571454 -1.457023 0.000000 10 C 7.227527 -1.757870 0.000000 3.824643 -0.930225 0.000000 11 H 7.582007 0.291847 0.000000 4.012226 0.154439 0.000000 12 H 4.640268 -4.831354 0.000000 2.455524 -2.556642 0.000000 13 H 8.909722 -2.981923 0.000000 4.714822 -1.577966 0.000000 14 C -4.859344 2.753375 0.000000 -2.571454 1.457023 0.000000 15 H -4.640268 4.831354 0.000000 -2.455524 2.556642 0.000000 16 C -7.227527 1.757870 0.000000 -3.824643 0.930225 0.000000 17 H -7.582007 -0.291847 0.000000 -4.012226 -0.154439 0.000000 18 H -8.909722 2.981923 0.000000 -4.714822 1.577966 0.000000 19 C -0.061133 2.674469 0.000000 -0.032350 1.415268 0.000000 20 H -0.100717 4.760366 0.000000 -0.053297 2.519077 0.000000 ------------------------------------------------------------------------------------- Coordinates (Cartesian, in Input Orientation) ======================= Atom bohr angstrom Geometric Variables X Y Z X Y Z (0:frozen, *:LT par.) -------------------------------------------------------------------------------------------------------------- 1 C -0.160358 0.000000 0.018714 -0.084858 0.000000 0.009903 1 2 3 2 C -0.038373 0.000000 2.730431 -0.020306 0.000000 1.444882 4 5 6 3 C 2.311255 0.000000 4.002684 1.223063 0.000000 2.118129 7 8 9 4 C 4.660603 0.000000 2.637716 2.466285 0.000000 1.395819 10 11 12 5 C 4.538618 0.000000 -0.074001 2.401733 0.000000 -0.039160 13 14 15 6 H -1.800580 0.000000 3.843362 -0.952826 0.000000 2.033819 16 17 18 7 H 2.350839 0.000000 6.088581 1.244011 0.000000 3.221938 19 20 21 8 H 6.300824 0.000000 -1.186932 3.334253 0.000000 -0.628097 22 23 24 9 C 7.109467 0.000000 4.081590 3.762168 0.000000 2.159884 25 26 27 10 C 9.477650 0.000000 3.086085 5.015356 0.000000 1.633086 28 29 30 11 H 9.832130 0.000000 1.036368 5.202939 0.000000 0.548422 31 32 33 12 H 6.890391 0.000000 6.159569 3.646238 0.000000 3.259503 34 35 36 13 H 11.159844 0.000000 4.310138 5.905535 0.000000 2.280827 37 38 39 14 C -2.609222 0.000000 -1.425160 -1.380741 0.000000 -0.754162 40 41 42 15 H -2.390146 0.000000 -3.503139 -1.264811 0.000000 -1.853781 43 44 45 16 C -4.977405 0.000000 -0.429655 -2.633929 0.000000 -0.227364 46 47 48 17 H -5.331885 0.000000 1.620062 -2.821512 0.000000 0.857300 49 50 51 18 H -6.659599 0.000000 -1.653708 -3.524108 0.000000 -0.875105 52 53 54 19 C 2.188990 0.000000 -1.346254 1.158364 0.000000 -0.712407 55 56 57 20 H 2.149405 0.000000 -3.432151 1.137416 0.000000 -1.816216 58 59 60 -------------------------------------------------------------------------------------------------------------- Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13149 Points in the Outer Region 3062 ---------------------------------------------------- Total 18221 Sum of Weights 71968.587613 Total nr. of points: 18221 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 83 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7200) ( 2.00 -0.6370) ( 2.00 -0.5207) ( 2.00 -0.4925) ( 2.00 -0.4476) ( 2.00 -0.3972) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2767) ( 0.00 0.3235) ( 0.00 0.3431) ( 0.00 0.3657) ( 0.00 0.4039) ( 0.00 0.4482) ( 0.00 0.4982) ( 0.00 0.5544) ( 0.00 0.5913) ( 0.00 0.6768) B.g :1...5 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1223) ( 0.00 0.0667) ( 0.00 0.2084) A.u :1...5 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) ( 0.00 0.0521) ( 0.00 0.1312) B.u :6...25 ( 2.00 -0.6703) ( 2.00 -0.6214) ( 2.00 -0.5913) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3416) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) ( 0.00 0.3167) ( 0.00 0.3456) ( 0.00 0.3641) ( 0.00 0.3832) ( 0.00 0.4648) ( 0.00 0.5131) ( 0.00 0.5410) ( 0.00 0.6200) ( 0.00 0.6916) CYCLE 2 d-Pmat mean: 0.98E-04 imax= 45: -0.41E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6370) ( 2.00 -0.5207) ( 2.00 -0.4925) ( 2.00 -0.4475) ( 2.00 -0.3972) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2767) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0054) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6214) ( 2.00 -0.5913) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2869) CYCLE 3 d-Pmat mean: 0.13E-03 imax= 39: -0.37E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3805) ( 2.00 -0.3567) ( 2.00 -0.3414) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) CYCLE 4 d-Pmat mean: 0.92E-04 imax= 45: -0.58E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 5 d-Pmat mean: 0.41E-04 imax= 45: 0.19E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 6 d-Pmat mean: 0.30E-05 imax= 57: 0.11E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 7 d-Pmat mean: 0.57E-06 imax= 58: -0.16E-05 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 8 d-Pmat mean: 0.12E-06 imax= 60: -0.42E-06 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) SCF CONVERGED CYCLE 9 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 2.000 -0.71993185730337E+00 -19.590 1.43E-06 7 2.000 -0.63692522262872E+00 -17.332 5.15E-07 8 2.000 -0.52067873393461E+00 -14.168 6.19E-07 9 2.000 -0.49239310982332E+00 -13.399 1.07E-06 10 2.000 -0.44751558436114E+00 -12.178 7.98E-07 11 2.000 -0.39713013068133E+00 -10.806 5.21E-07 12 2.000 -0.34071111339618E+00 -9.271 3.45E-07 13 2.000 -0.29724512434602E+00 -8.088 2.47E-07 14 2.000 -0.24697654966342E+00 -6.721 9.24E-07 15 2.000 -0.24199112027842E+00 -6.585 8.52E-07 16 0.000 0.27678168193114E+00 7.532 17 0.000 0.32346931331724E+00 8.802 18 0.000 0.34325708118538E+00 9.341 19 0.000 0.36573048369414E+00 9.952 20 0.000 0.40393887283275E+00 10.992 21 0.000 0.44818866653776E+00 12.196 22 0.000 0.49828479740066E+00 13.559 23 0.000 0.55454685412593E+00 15.090 24 0.000 0.59126559183383E+00 16.089 25 0.000 0.67685013787124E+00 18.418 B.g 1 2.000 -0.21808953977475E+00 -5.935 5.98E-07 2 2.000 -0.15942947095252E+00 -4.338 1.83E-06 3 2.000 -0.12219410540280E+00 -3.325 7.12E-07 4 0.000 0.66720719938574E-01 1.816 5 0.000 0.20840407409043E+00 5.671 A.u 1 2.000 -0.27078806219815E+00 -7.369 1.25E-06 2 2.000 -0.17104051050500E+00 -4.654 5.56E-07 3 0.000 0.54769755149268E-02 0.149 4 0.000 0.52135150452598E-01 1.419 5 0.000 0.13118603714697E+00 3.570 B.u 6 2.000 -0.67019048777269E+00 -18.237 5.91E-07 7 2.000 -0.62139992783240E+00 -16.909 1.62E-06 8 2.000 -0.59122194619690E+00 -16.088 6.98E-07 9 2.000 -0.46931971948042E+00 -12.771 2.64E-07 10 2.000 -0.38055312198716E+00 -10.355 5.81E-07 11 2.000 -0.35667592573882E+00 -9.706 7.15E-07 12 2.000 -0.34146062742079E+00 -9.292 5.91E-07 13 2.000 -0.32069284408802E+00 -8.726 1.24E-06 14 2.000 -0.29788962747021E+00 -8.106 8.17E-07 15 2.000 -0.26465826260368E+00 -7.202 2.67E-07 16 0.000 0.28696144260535E+00 7.809 17 0.000 0.31680111771487E+00 8.621 18 0.000 0.34575676913255E+00 9.409 19 0.000 0.36404526828336E+00 9.906 20 0.000 0.38330893732624E+00 10.430 21 0.000 0.46491994299218E+00 12.651 22 0.000 0.51308633613095E+00 13.962 23 0.000 0.54100911179898E+00 14.722 24 0.000 0.62004898295255E+00 16.872 25 0.000 0.69157499296040E+00 18.819 HOMO : 3 B.g -0.12219410540280E+00 LUMO : 3 A.u 0.54769755149268E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B.u 1 2.00 -0.99077995192285E+01 -269.6049 A.g 1 2.00 -0.99077728344524E+01 -269.6042 B.u 2 2.00 -0.98962972705072E+01 -269.2920 A.g 2 2.00 -0.98962965742939E+01 -269.2919 B.u 3 2.00 -0.98952652744527E+01 -269.2639 A.g 3 2.00 -0.98952558135185E+01 -269.2636 B.u 4 2.00 -0.98947130596490E+01 -269.2488 A.g 4 2.00 -0.98946520989664E+01 -269.2472 B.u 5 2.00 -0.98814466246064E+01 -268.8878 A.g 5 2.00 -0.98814466151286E+01 -268.8878 A.g 6 2.00 -0.71993185730337E+00 -19.5903 B.u 6 2.00 -0.67019048777269E+00 -18.2368 A.g 7 2.00 -0.63692522262872E+00 -17.3316 B.u 7 2.00 -0.62139992783240E+00 -16.9092 B.u 8 2.00 -0.59122194619690E+00 -16.0880 A.g 8 2.00 -0.52067873393461E+00 -14.1684 A.g 9 2.00 -0.49239310982332E+00 -13.3987 B.u 9 2.00 -0.46931971948042E+00 -12.7708 A.g 10 2.00 -0.44751558436114E+00 -12.1775 A.g 11 2.00 -0.39713013068133E+00 -10.8065 B.u 10 2.00 -0.38055312198716E+00 -10.3554 B.u 11 2.00 -0.35667592573882E+00 -9.7056 B.u 12 2.00 -0.34146062742079E+00 -9.2916 A.g 12 2.00 -0.34071111339618E+00 -9.2712 B.u 13 2.00 -0.32069284408802E+00 -8.7265 B.u 14 2.00 -0.29788962747021E+00 -8.1060 A.g 13 2.00 -0.29724512434602E+00 -8.0885 A.u 1 2.00 -0.27078806219815E+00 -7.3685 B.u 15 2.00 -0.26465826260368E+00 -7.2017 A.g 14 2.00 -0.24697654966342E+00 -6.7206 A.g 15 2.00 -0.24199112027842E+00 -6.5849 B.g 1 2.00 -0.21808953977475E+00 -5.9345 A.u 2 2.00 -0.17104051050500E+00 -4.6542 B.g 2 2.00 -0.15942947095252E+00 -4.3383 B.g 3 2.00 -0.12219410540280E+00 -3.3251 A.u 3 0.00 0.54769755149268E-02 0.1490 A.u 4 0.00 0.52135150452598E-01 1.4187 B.g 4 0.00 0.66720719938574E-01 1.8156 A.u 5 0.00 0.13118603714697E+00 3.5698 B.g 5 0.00 0.20840407409043E+00 5.6710 A.g 16 0.00 0.27678168193114E+00 7.5316 B.u 16 0.00 0.28696144260535E+00 7.8086 B.u 17 0.00 0.31680111771487E+00 8.6206 A.g 17 0.00 0.32346931331724E+00 8.8020 A.g 18 0.00 0.34325708118538E+00 9.3405 B.u 18 0.00 0.34575676913255E+00 9.4085 B.u 19 0.00 0.36404526828336E+00 9.9062 A.g 19 0.00 0.36573048369414E+00 9.9520 B.u 20 0.00 0.38330893732624E+00 10.4304 A.g 20 0.00 0.40393887283275E+00 10.9917 A.g 21 0.00 0.44818866653776E+00 12.1958 B.u 21 0.00 0.46491994299218E+00 12.6511 A.g 22 0.00 0.49828479740066E+00 13.5590 B.u 22 0.00 0.51308633613095E+00 13.9618 B.u 23 0.00 0.54100911179898E+00 14.7216 A.g 23 0.00 0.55454685412593E+00 15.0900 A.g 24 0.00 0.59126559183383E+00 16.0892 B.u 24 0.00 0.62004898295255E+00 16.8724 A.g 25 0.00 0.67685013787124E+00 18.4180 B.u 25 0.00 0.69157499296040E+00 18.8187 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491578053 Orthogonalized Fragments: 0.00058987245186 SCF: 0.00019290722837 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8562 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0777 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8562 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0766 0.9234 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0766 0.9234 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0777 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9234 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9234 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0777 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0766 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0766 0.0800 -0.0777 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8562 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8562 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0249 7 C -0.0527 8 C -0.0249 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00010542 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.761 0.016 -2.329 -3.661 0.010 -2.187 -3.795 0.018 0.003 2 C -2.224 -3.339 0.436 -2.323 -3.334 0.343 -2.191 -3.362 0.447 0.011 3 C -2.224 -3.343 0.433 -2.323 -3.336 0.342 -2.191 -3.366 0.443 0.010 4 C -2.223 -3.761 0.016 -2.329 -3.661 0.010 -2.187 -3.795 0.018 0.003 5 C -2.224 -3.339 0.436 -2.323 -3.334 0.343 -2.191 -3.362 0.447 0.011 6 H -0.135 -1.308 -0.444 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 7 H -0.135 -1.303 -0.438 -0.164 -1.181 -0.345 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.308 -0.444 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 9 C -2.224 -3.336 0.440 -2.322 -3.333 0.345 -2.190 -3.355 0.455 0.015 10 C -2.225 -2.912 0.863 -2.314 -3.009 0.676 -2.194 -2.917 0.889 0.026 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 12 H -0.135 -1.309 -0.444 -0.164 -1.182 -0.346 -0.123 -1.336 -0.460 -0.015 13 H -0.135 -1.293 -0.429 -0.164 -1.174 -0.337 -0.122 -1.318 -0.441 -0.012 14 C -2.224 -3.336 0.440 -2.322 -3.333 0.345 -2.190 -3.355 0.455 0.015 15 H -0.135 -1.309 -0.444 -0.164 -1.182 -0.346 -0.123 -1.336 -0.460 -0.015 16 C -2.225 -2.912 0.863 -2.314 -3.009 0.676 -2.194 -2.917 0.889 0.026 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 18 H -0.135 -1.293 -0.429 -0.164 -1.174 -0.337 -0.122 -1.318 -0.441 -0.012 19 C -2.224 -3.343 0.433 -2.323 -3.336 0.342 -2.191 -3.366 0.443 0.010 20 H -0.135 -1.303 -0.438 -0.164 -1.181 -0.345 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027916 -0.030401 0.006875 0.000000 -0.275956 -0.069190 0.000000 -0.322162 0.000000 0.598118 2 C 0.525214 -0.493481 -0.264784 0.000000 -0.032275 0.677573 0.000000 -0.358040 0.000000 0.390315 3 C 0.525197 0.049771 -0.555268 0.000000 -0.580215 0.008843 0.000000 0.188294 0.000000 0.391922 4 C -0.027916 0.030401 -0.006875 0.000000 -0.275956 -0.069190 0.000000 -0.322162 0.000000 0.598118 5 C 0.525214 0.493481 0.264784 0.000000 -0.032275 0.677573 0.000000 -0.358040 0.000000 0.390315 6 H -0.516836 -0.583601 -0.370241 0.000000 -0.223762 -0.573666 0.000000 0.046893 0.000000 0.176869 7 H -0.517404 0.012974 -0.690543 0.000000 0.228404 0.026466 0.000000 -0.405128 0.000000 0.176725 8 H -0.516836 0.583601 0.370241 0.000000 -0.223762 -0.573666 0.000000 0.046893 0.000000 0.176869 9 C 0.522241 -0.213860 -0.569354 0.000000 -0.582793 -0.109443 0.000000 0.252936 0.000000 0.329857 10 C 1.065875 0.613876 0.269448 0.000000 -0.362891 -0.599974 0.000000 0.253431 0.000000 0.109460 11 H -0.529350 0.112660 0.700320 0.000000 0.206542 -0.199797 0.000000 -0.394796 0.000000 0.188254 12 H -0.520603 -0.071285 -0.686419 0.000000 0.227355 -0.133384 0.000000 -0.402086 0.000000 0.174730 13 H -0.526418 0.567523 -0.425353 0.000000 -0.184652 0.608898 0.000000 -0.003102 0.000000 0.187754 14 C 0.522241 0.213860 0.569354 0.000000 -0.582793 -0.109443 0.000000 0.252936 0.000000 0.329857 15 H -0.520603 0.071285 0.686419 0.000000 0.227355 -0.133384 0.000000 -0.402086 0.000000 0.174730 16 C 1.065875 -0.613876 -0.269448 0.000000 -0.362891 -0.599974 0.000000 0.253431 0.000000 0.109460 17 H -0.529350 -0.112660 -0.700320 0.000000 0.206542 -0.199797 0.000000 -0.394796 0.000000 0.188254 18 H -0.526418 -0.567523 0.425353 0.000000 -0.184652 0.608898 0.000000 -0.003102 0.000000 0.187754 19 C 0.525197 -0.049771 0.555268 0.000000 -0.580215 0.008843 0.000000 0.188294 0.000000 0.391922 20 H -0.517404 -0.012974 0.690543 0.000000 0.228404 0.026466 0.000000 -0.405128 0.000000 0.176725 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027916 -0.185628 0.028268 2 C 0.525214 0.101456 -0.025504 3 C 0.525197 0.106712 -0.045887 4 C -0.027916 -0.185628 0.028268 5 C 0.525214 0.101456 -0.025504 6 H -0.516836 -0.053605 0.025338 7 H -0.517404 -0.040235 0.041964 8 H -0.516836 -0.053605 0.025338 9 C 0.522241 0.034390 -0.028682 10 C 1.065875 0.348084 -0.156070 11 H -0.529350 -0.136539 0.062625 12 H -0.520603 -0.052465 0.035938 13 H -0.526418 -0.122170 0.062009 14 C 0.522241 0.034390 -0.028682 15 H -0.520603 -0.052465 0.035938 16 C 1.065875 0.348084 -0.156070 17 H -0.529350 -0.136539 0.062625 18 H -0.526418 -0.122170 0.062009 19 C 0.525197 0.106712 -0.045887 20 H -0.517404 -0.040235 0.041964 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7502 1.8799 0.0000 -18.4419 0.0000 41.1921 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6252 -1.1863 0.0000 -2.0764 0.0000 2.7016 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3492 0.3795 0.0000 2.0412 0.0000 -2.3904 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3492 0.0158 0.0000 2.0412 0.0000 -2.3904 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21532123 0.00117471 0.00000000 3.36520406 0.00000000 -6.58052529 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A.g === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -1.0008 -0.0264 -0.0077 -0.0277 0.0002 -0.0434 0.0007 0.0191 0.0129 0.0145 2 0.0105 -0.0051 -0.0022 -0.0082 0.0000 -0.3782 0.0208 0.2912 0.2142 0.2367 3 -0.0007 -0.0040 -0.0019 0.0036 -0.0001 0.0503 0.1234 0.0468 0.1675 -0.1937 4 0.0002 0.0022 -0.0054 -0.0002 -0.0002 -0.0253 -0.0589 -0.1856 0.2200 0.0383 5 0.0224 0.0082 -0.8700 -0.4960 0.0007 -0.0403 -0.0160 -0.0234 0.0151 -0.0089 6 -0.0063 -0.0001 0.0122 -0.0007 0.0001 -0.3392 -0.1558 -0.3157 0.2507 -0.2295 7 -0.0004 0.0002 -0.0028 0.0034 0.0001 0.0613 0.0628 0.0020 0.1879 -0.1392 8 0.0048 0.0002 0.0010 -0.0020 -0.0001 0.0449 -0.0195 -0.1020 -0.1853 -0.2555 9 0.0222 0.0093 0.4986 -0.8685 0.0002 -0.0405 -0.0175 -0.0004 -0.0282 -0.0001 10 -0.0064 -0.0002 -0.0109 0.0056 0.0000 -0.3398 -0.1713 -0.0001 -0.4547 -0.0310 11 0.0043 0.0001 -0.0039 -0.0019 0.0000 0.0048 -0.0423 -0.2211 0.0201 -0.2050 12 0.0023 0.0002 0.0024 0.0007 0.0000 0.0752 0.0373 0.0311 -0.1321 -0.2017 13 0.0286 -1.0012 -0.0023 -0.0114 0.0083 -0.0200 0.0435 0.0128 0.0009 -0.0138 14 -0.0058 0.0103 0.0000 0.0001 0.0073 -0.1781 0.4353 0.2256 0.0319 -0.2540 15 -0.0039 -0.0013 -0.0002 -0.0001 -0.0049 -0.0329 -0.0944 0.2105 0.0741 -0.0185 16 0.0024 -0.0003 -0.0002 0.0001 -0.0021 0.0294 -0.0307 0.0479 -0.0980 -0.0944 17 -0.0002 0.0113 0.0006 0.0007 1.0017 -0.0102 0.0433 -0.0243 -0.0080 0.0088 18 0.0002 -0.0074 -0.0001 -0.0001 -0.0105 -0.0864 0.4284 -0.3435 -0.1489 0.2214 19 0.0002 -0.0049 -0.0001 -0.0001 -0.0012 -0.0320 0.0883 0.0735 0.0587 -0.1484 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 -0.0074 0.0395 0.0309 -0.0398 -0.0734 21 -0.0001 0.0001 0.0060 0.0035 0.0001 0.0631 0.0263 0.1485 -0.1260 0.2376 22 -0.0001 0.0000 -0.0034 0.0060 0.0000 0.0629 0.0349 -0.0202 0.2445 0.1351 23 0.0002 -0.0001 -0.0002 -0.0001 -0.0069 0.0190 -0.1052 0.1512 0.0304 -0.1369 24 -0.0002 0.0070 0.0000 0.0002 0.0000 0.0357 -0.1087 -0.1139 0.0458 0.1660 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 0.0149 -0.1065 0.1442 0.0912 -0.1352 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0039 -0.0023 0.0002 -0.0044 0.0028 -0.0637 0.0270 -0.0630 -0.1094 0.0300 2 -0.1478 -0.1033 -0.1247 0.0341 -0.0408 0.5934 -0.2433 0.5673 0.9883 -0.2565 3 -0.1621 -0.0052 -0.0462 0.4082 0.0653 0.3267 0.2009 0.2997 -0.1456 0.2045 4 0.1290 0.0325 -0.1157 -0.0053 0.4404 -0.2527 0.1355 0.3288 0.0152 0.4133 5 0.0059 0.0014 0.0011 0.0025 0.0022 -0.0419 -0.0146 0.1112 0.0470 0.0940 6 0.0774 -0.0916 0.0354 0.0336 0.0407 0.3666 0.1128 -0.9837 -0.4046 -0.7883 7 -0.2286 -0.2014 -0.1533 -0.3427 -0.0404 0.2461 0.3748 0.0126 -0.2207 0.1765 8 -0.0545 0.0106 0.1423 0.0572 -0.4145 0.2322 0.0991 0.1049 0.4460 -0.2251 9 0.0019 0.0025 0.0032 0.0003 -0.0026 -0.0244 -0.0737 -0.0592 0.0905 -0.0976 10 -0.0661 0.1169 -0.0360 -0.0065 -0.0565 0.2019 0.6490 0.5238 -0.7817 0.8268 11 0.1219 0.1110 0.1111 0.4240 0.0907 0.0878 -0.1733 0.3122 0.3330 0.1230 12 -0.2569 -0.0510 -0.2273 0.0069 0.3193 0.4285 0.0350 -0.0611 -0.1081 -0.2160 13 0.0063 0.0072 -0.0041 -0.0046 -0.0008 0.0429 0.0553 0.0250 0.0787 -0.0361 14 0.1681 0.1179 0.0918 0.1209 -0.0413 -0.4311 -0.4918 -0.2159 -0.7217 0.2628 15 -0.1931 -0.2227 0.2141 0.3185 -0.0465 -0.3494 -0.0611 -0.3859 -0.0906 0.1308 16 0.2392 -0.2942 0.2431 -0.1982 0.2072 0.4788 -0.4817 -0.0536 -0.1379 0.0470 17 0.0006 0.0058 -0.0045 -0.0033 0.0001 -0.0335 -0.0079 0.0921 -0.0684 -0.0823 18 -0.0761 0.0055 -0.0386 -0.0290 -0.0296 0.3286 0.0917 -0.7779 0.6132 0.6757 19 0.0775 0.4552 -0.0777 -0.2063 -0.0289 -0.1099 0.1750 0.1403 -0.0117 -0.5926 20 0.2860 -0.1483 -0.4174 0.0453 -0.1525 0.2443 -0.4827 0.2828 -0.0882 0.0046 21 0.1326 0.1623 -0.0150 0.3083 0.2546 0.5901 0.3839 -0.3924 -0.1976 -0.4319 22 0.1949 -0.0066 0.2155 0.0196 -0.3670 0.5660 0.4483 0.2335 -0.4742 0.2135 23 0.2478 -0.0407 -0.3821 0.0917 -0.1477 -0.1397 0.4948 -0.6643 0.4216 0.4647 24 -0.2138 0.2002 -0.2857 0.1243 -0.2443 0.1715 -0.8023 -0.2235 -0.5176 0.1308 25 -0.0378 0.3731 0.2006 -0.2054 0.0967 0.4891 -0.3719 -0.3443 0.2921 0.7511 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0649 -0.0034 0.0124 -0.0205 -0.0067 2 -0.4995 0.0139 -0.1143 0.1627 0.0482 3 0.7533 0.0464 -0.3495 0.6004 -0.3775 4 -0.4519 0.2585 0.3117 -0.0340 -0.9059 5 -0.0436 -0.0051 -0.0393 -0.0192 -0.0066 6 0.3548 0.0515 0.2991 0.1340 0.0530 7 -0.2228 0.7249 -0.4001 -0.5934 0.3481 8 -0.4100 0.5314 0.3613 0.1350 -0.7685 9 -0.0071 0.0044 0.0343 0.0231 0.0069 10 0.0558 -0.0430 -0.2511 -0.1675 -0.0545 11 -0.3763 -0.0238 -0.4460 -0.5349 0.8194 12 -0.5263 -0.7975 0.5225 0.0089 0.0664 13 0.0921 -0.0583 -0.0497 -0.0576 -0.0412 14 -0.7357 0.4431 0.3679 0.3812 0.2719 15 -0.0712 -0.2855 -0.0984 -0.9130 -0.6270 16 -0.1758 -0.1060 -0.7912 0.2337 -0.4331 17 -0.0209 0.0493 0.0422 0.0623 0.0637 18 0.1855 -0.3790 -0.3034 -0.4313 -0.4252 19 0.0308 -0.4099 -0.6693 -0.4636 -0.5464 20 0.5163 0.0192 0.4289 -0.7245 -0.1897 21 -0.1409 0.7444 0.0286 -0.2962 -0.0636 22 -0.3793 -0.6626 0.3072 -0.0678 0.0136 23 -0.3229 -0.1926 -0.3651 0.4246 0.0518 24 -0.4446 0.1025 -0.4480 0.2392 -0.2380 25 0.3393 0.1111 0.4757 -0.2008 0.0756 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO 1 0.5117 0.0117 0.5299 0.0248 -0.7649 2 0.1952 -0.6464 0.3232 -0.3363 0.6520 3 -0.1897 -0.6583 -0.2956 0.3503 -0.6472 4 -0.5303 -0.0026 0.3184 -0.7328 -0.4122 5 -0.3633 0.0162 0.5861 0.7293 0.2197 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO 1 -0.4832 -0.0107 0.6085 -0.0476 0.7097 2 -0.4198 -0.2590 -0.3869 -0.7781 -0.2846 3 -0.4205 -0.2644 -0.3192 0.8217 -0.2346 4 -0.2521 0.5866 0.3605 0.0073 -0.7427 5 -0.1272 0.5852 -0.6539 0.0172 0.5190 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 1.0009 0.0262 0.0277 0.0081 -0.0002 -0.0377 0.0038 0.0315 -0.0038 -0.0030 2 -0.0108 0.0051 0.0086 0.0026 0.0000 -0.3811 0.0434 0.3803 -0.0537 -0.1343 3 0.0010 0.0041 -0.0025 -0.0037 0.0001 -0.0420 -0.0857 -0.0668 0.1570 -0.2283 4 -0.0004 -0.0022 0.0033 -0.0045 0.0001 0.0216 -0.1536 0.0477 -0.1313 -0.0946 5 -0.0228 -0.0093 0.8823 -0.4736 -0.0006 -0.0160 -0.0414 0.0229 -0.0072 0.0060 6 0.0069 0.0003 -0.0124 -0.0009 -0.0001 -0.1548 -0.4526 0.2768 -0.1331 0.2062 7 -0.0001 -0.0002 0.0031 0.0036 -0.0001 -0.0415 0.0687 0.0397 -0.0872 -0.0672 8 -0.0050 -0.0001 -0.0008 -0.0022 0.0001 0.0799 -0.0771 -0.0920 0.0805 0.1778 9 0.0225 0.0096 -0.4754 -0.8814 0.0001 0.0148 -0.0451 -0.0133 0.0110 -0.0030 10 -0.0069 -0.0003 0.0109 0.0061 0.0000 0.1416 -0.4942 -0.1602 0.2185 -0.1181 11 0.0042 -0.0001 0.0041 -0.0019 0.0000 -0.0905 -0.0780 0.1369 -0.0138 0.2179 12 0.0028 0.0002 -0.0028 0.0003 0.0000 -0.0085 0.0174 0.0065 -0.0006 -0.1302 13 0.0284 -1.0012 -0.0119 -0.0038 0.0083 0.0432 0.0000 0.0182 -0.0215 0.0026 14 -0.0057 0.0104 0.0001 0.0000 0.0073 0.4108 -0.0028 0.1881 -0.4214 0.0651 15 -0.0038 -0.0013 -0.0001 0.0000 -0.0049 -0.0012 -0.0334 -0.1884 -0.1074 0.0449 16 0.0023 -0.0003 0.0000 0.0001 -0.0021 -0.0467 -0.0215 0.0080 -0.1348 -0.3438 17 -0.0002 0.0113 0.0007 -0.0002 1.0017 0.0310 0.0054 0.0377 0.0171 0.0010 18 0.0002 -0.0074 -0.0002 0.0000 -0.0105 0.2865 0.0497 0.4200 0.3417 -0.0314 19 0.0002 -0.0049 -0.0001 0.0000 -0.0012 0.0805 0.0068 0.0329 -0.1804 0.2205 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 0.0260 -0.0054 0.0359 -0.1197 -0.2261 21 0.0001 -0.0001 -0.0061 0.0032 -0.0001 0.0422 0.1282 -0.0751 0.0806 -0.1083 22 -0.0002 0.0000 0.0033 0.0060 0.0000 -0.0375 0.1388 0.0473 -0.0752 0.1651 23 0.0002 -0.0001 -0.0001 0.0001 -0.0069 -0.0673 -0.0199 -0.1129 -0.2254 -0.1131 24 -0.0002 0.0070 0.0001 0.0001 0.0000 -0.0945 0.0135 -0.0528 0.2407 0.2271 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 -0.0613 -0.0123 -0.1298 -0.1774 0.2393 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0068 0.0010 0.0001 0.0000 0.0026 0.0336 -0.0544 0.0677 0.0192 0.0431 2 -0.3242 0.0910 -0.0159 -0.0142 -0.0597 -0.3190 0.5341 -0.6470 -0.1588 -0.4112 3 0.1013 -0.0811 0.1369 -0.3184 -0.2772 -0.0635 0.6589 0.0551 0.2624 0.2583 4 0.1092 0.3619 0.0758 -0.1439 0.2381 0.4663 -0.0536 -0.1948 -0.2332 0.1673 5 0.0031 0.0014 0.0031 0.0021 0.0008 -0.0154 0.0127 -0.0952 0.0063 -0.0499 6 0.1906 0.0633 0.0936 0.0245 0.0661 0.1479 -0.1404 0.8665 -0.0258 0.4518 7 0.2961 -0.0234 -0.3869 -0.2264 -0.0520 0.0987 0.5191 0.2601 0.0128 0.2405 8 0.0775 -0.3520 -0.1471 0.1871 -0.2020 0.3829 0.2166 -0.0783 -0.3308 0.1756 9 -0.0042 -0.0010 0.0040 0.0005 -0.0015 0.0070 -0.0289 0.0676 0.0530 0.0471 10 -0.2153 -0.0132 0.1299 -0.0882 -0.0299 -0.0819 0.2733 -0.6400 -0.4562 -0.4284 11 -0.1885 -0.1700 0.0541 0.3487 -0.0320 0.1528 0.3766 0.0162 0.2762 0.2628 12 -0.2562 0.0472 -0.4766 0.0415 0.1097 0.4799 0.0777 -0.1483 -0.5350 0.1598 13 -0.0061 -0.0026 0.0008 -0.0061 0.0010 -0.0012 -0.0865 0.0254 -0.0714 0.0618 14 -0.0688 0.0167 0.0057 0.0131 0.0122 0.0036 0.8162 -0.2133 0.5939 -0.5619 15 0.1725 0.2749 -0.0742 0.3373 0.1233 -0.1540 0.4370 -0.2360 0.1817 0.1849 16 0.0244 -0.0162 0.0544 0.1724 -0.3681 0.5649 -0.1899 -0.1405 0.2977 -0.1427 17 -0.0024 -0.0046 0.0010 -0.0061 -0.0003 -0.0063 0.0349 0.0812 -0.0384 -0.1160 18 0.0682 0.0100 -0.0253 -0.0837 0.0201 0.0546 -0.3466 -0.6857 0.3060 0.9900 19 -0.2346 -0.0812 0.0204 -0.3789 -0.0848 -0.0716 0.0797 0.2517 -0.4136 -0.0569 20 -0.0019 -0.3559 0.1048 -0.0422 0.3236 0.4753 -0.1833 0.2251 0.1747 -0.2403 21 -0.3286 0.1714 0.3091 0.0666 0.0764 0.3753 0.4939 0.5942 -0.1237 0.6107 22 0.3076 -0.0368 0.3600 0.0008 -0.0706 0.4322 0.2127 -0.5161 -0.7949 -0.0610 23 -0.0341 -0.3111 0.0745 -0.0677 0.3229 -0.4374 0.0261 -0.5554 0.0208 0.8007 24 0.0232 -0.0240 -0.0228 -0.1991 0.3676 0.5821 0.3095 -0.2288 0.6245 -0.4191 25 -0.1776 0.1154 -0.0275 -0.2243 -0.2952 0.4103 -0.4092 -0.4224 0.5572 0.4101 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0048 0.0762 -0.1003 -0.0263 -0.0564 2 0.0158 -0.5650 0.7684 0.1890 0.4006 3 0.3520 0.0703 0.1340 -0.3898 -0.7957 4 0.7187 0.2853 0.2343 -0.5381 0.5254 5 0.0537 0.1048 0.0357 -0.0319 0.0729 6 -0.3953 -0.7876 -0.2906 0.2167 -0.5220 7 -0.5496 0.4023 -0.0245 0.2665 0.7498 8 0.4508 -0.6672 0.5279 -0.1502 0.4849 9 0.1100 -0.0514 0.0120 -0.0612 -0.0641 10 -0.8497 0.3911 -0.0605 0.4365 0.4639 11 0.1578 1.0514 -0.2024 -0.2629 0.0610 12 -0.1059 -0.0490 -0.3131 -0.2038 -0.8640 13 0.0350 0.0703 0.0419 0.0857 0.0139 14 -0.2485 -0.5392 -0.2845 -0.5886 -0.1116 15 0.1877 0.0245 0.4880 0.8825 -0.4899 16 0.2807 -0.0975 -0.6330 0.6173 0.2035 17 -0.0052 -0.0026 -0.0251 -0.0995 0.0184 18 0.0273 0.0312 0.1838 0.6881 -0.1126 19 0.6344 0.2504 -0.0688 0.9024 -0.1071 20 -0.2089 0.2765 0.8465 0.2527 -0.3077 21 -0.3433 -0.3591 0.0267 0.1570 0.4087 22 -0.4455 0.1281 -0.2069 0.0181 -0.3986 23 0.0718 -0.2794 -0.5375 -0.0155 0.2056 24 0.1776 -0.3173 -0.5155 0.2752 0.0710 25 -0.5171 -0.0063 0.4995 -0.1573 -0.0979 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661322981E+00 2 -1.19419351124575E-03 1.02672002988404E+00 3 1.61246409558143E-03 -3.20120746096532E-02 1.03585739343694E+00 4 -8.75976015831764E-04 1.73906567296059E-02 -2.39020157744366E-02 1.00484429372555E+00 5 1.68765016423413E-03 -4.65022192445573E-02 8.24522915267509E-03 -6.67218059901553E-02 6 -4.65022192445573E-02 4.13198718178256E-01 -9.71380661974974E-02 3.65291134514330E-01 7 2.23303940650957E-03 -6.41300746173952E-02 3.00267139025278E-01 2.62087260279503E-02 8 6.69285528802119E-02 -3.68473118865119E-01 2.62087260279502E-02 -3.51069883102485E-01 9 1.68404957201434E-03 -4.64179937805975E-02 6.04615406710362E-02 2.89770263930217E-02 10 -4.64179937805974E-02 4.13283978599792E-01 -3.60122493599154E-01 -1.14962271672879E-01 11 5.48515435609089E-02 -2.74146027136529E-01 1.84055302589664E-01 2.85926764620289E-01 12 3.80197277497713E-02 -2.53546925937062E-01 2.85926764620289E-01 -1.33572808581512E-01 13 1.33671274851908E-03 -3.69121364269498E-02 -4.92887419681684E-02 2.90621561476996E-02 14 -3.69121364269496E-02 3.21761906561307E-01 2.94861345684367E-01 -1.73887625324470E-01 15 -4.93558658327173E-02 2.97105332219394E-01 1.93692602881403E-01 -2.17274674482606E-01 16 2.90996695582758E-02 -1.75141718615753E-01 -2.17274674482607E-01 -4.65969063945285E-02 17 9.07317912998937E-05 -2.83520863745795E-03 -4.34107780569790E-03 4.03382594854282E-04 18 -2.83520863745811E-03 5.35803273055225E-02 7.01405668251167E-02 -6.50205756542946E-03 19 -4.34714932201370E-03 7.03768662584821E-02 8.97188201763770E-02 -1.00169446415530E-02 20 4.05314902058905E-04 -6.57726169464797E-03 -1.00169446415536E-02 -1.74203383733116E-02 21 7.26173290236443E-03 -1.03225315776486E-01 -3.40411943703932E-02 -1.02660315242254E-01 22 7.33442792050568E-03 -1.04043079305297E-01 6.80884684830994E-02 8.51504822011921E-02 23 1.62643344264220E-03 -2.84596050709532E-02 -3.39525921987948E-02 -1.06101323020484E-02 24 6.80320894464443E-03 -9.45377577666447E-02 -6.01782556691534E-02 9.53284942502892E-02 25 3.58572767087583E-04 -7.33290327605139E-03 -9.22791703148206E-03 2.37215033932071E-03 column 5 6 7 8 row 5 1.00004324497757E+00 6 -1.39940518932385E-03 1.03043078933937E+00 7 1.83413374768891E-03 -3.51866068113125E-02 1.03737856819018E+00 8 1.12381808259336E-03 -2.15596845374449E-02 2.87027273598810E-02 1.00812097223620E+00 9 1.78566726048245E-03 -4.90151261711221E-02 6.46008894083093E-02 -2.85747638844580E-02 10 -4.90151261711221E-02 4.27194209373206E-01 -3.70431602278076E-01 1.03975148332484E-01 11 -5.92000831389676E-02 2.88970569579952E-01 -2.02683376709765E-01 2.80702520643016E-01 12 3.84597222344209E-02 -2.53071204589306E-01 2.80702520643016E-01 1.62551555303719E-01 13 8.76542602638888E-05 -2.76244212348108E-03 -1.99106276461375E-03 3.44743746881677E-03 14 -2.76244212348117E-03 5.41446632521813E-02 3.07266217097102E-02 -5.63271075051641E-02 15 -2.31196699822931E-03 4.00579444300172E-02 4.99960674021626E-03 -4.52302496036506E-02 16 3.50809810909600E-03 -5.80910107247886E-02 -4.52302496036513E-02 5.85600202840242E-02 17 2.16486461507646E-05 -7.24833917314380E-04 -9.24087580312430E-04 5.95649838645102E-04 18 -7.24833917314126E-04 1.77056507837567E-02 2.01698878390076E-02 -1.30694145820662E-02 19 -9.38698375860124E-04 2.07154589893240E-02 2.16552725674009E-02 -1.73057362724521E-02 20 5.96195905368841E-04 -1.30898048647020E-02 -1.73057362724517E-02 6.10495651641126E-03 21 7.24185597015828E-02 -4.85158176227084E-01 -3.87646635513397E-01 -2.44870158194097E-01 22 7.60025057572236E-03 -1.07071601680210E-01 7.21749360225718E-02 -8.52955834609315E-02 23 1.63619730961060E-03 -2.86104833995490E-02 -3.49599001426046E-02 7.42515377551793E-03 24 4.86890871453403E-04 -1.01150999255057E-02 -6.86459716114740E-04 7.98653410032522E-03 25 8.57532785648683E-05 -1.94671199608696E-03 -2.05945182326264E-03 1.39173802293841E-03 column 9 10 11 12 row 9 1.00004431976739E+00 10 -1.43251468769443E-03 1.03101705641428E+00 11 -5.03210072378515E-05 9.60394466807847E-04 9.90356031444511E-01 12 2.20147620896118E-03 -4.20159628344057E-02 -1.49871528757163E-03 1.05588854685829E+00 13 9.84398309421365E-05 -3.08246685905960E-03 4.49221316880096E-03 3.71762474480658E-05 14 -3.08246685905952E-03 5.87833058763102E-02 -7.02933708297132E-02 -2.09918937845903E-03 15 -4.69659989397537E-03 7.62844489812410E-02 -9.15420161193704E-02 -1.67838924265275E-03 16 1.88285473366624E-04 -4.50964878569369E-03 -1.67838924265309E-03 2.24208842173598E-02 17 3.60530803261357E-06 -1.32630103134526E-04 1.48495333270990E-04 3.72711348421225E-05 18 -1.32630103134285E-04 4.16176224180063E-03 -4.15230225015907E-03 -1.15559783125655E-03 19 -1.98163313048187E-04 5.84929790686276E-03 -6.06059880460224E-03 -1.72091180890731E-03 20 -7.06732298556123E-06 1.23630399396469E-04 -1.72091180890763E-03 9.84000626056052E-04 21 7.64980448136245E-03 -1.07588097748170E-01 -1.11543217794894E-01 1.35925811308207E-02 22 7.22553672562672E-02 -4.84617381354925E-01 8.67887505337880E-03 -4.57979996765450E-01 23 1.49124353898511E-04 -3.39888452059282E-03 -2.40534043758206E-04 1.49620531137155E-03 24 2.46073561524549E-03 -4.08718485277385E-02 4.49906131449158E-02 -2.06453666903514E-02 25 3.20609393754182E-05 -7.74460318782340E-04 8.12069721696500E-04 3.41150163157219E-05 column 13 14 15 16 row 13 1.00000001057942E+00 14 -4.57863255484171E-07 1.00001920229192E+00 15 -6.20667144335440E-07 2.56007089202929E-05 1.00003334929638E+00 16 3.51678999887563E-07 -1.45057327290282E-05 -2.05398816981919E-05 1.00000873730346E+00 17 1.90657711687510E-03 -5.12914658618647E-02 7.33497047577372E-02 3.08338077708609E-02 18 -5.12914658618645E-02 3.88095007506353E-01 -3.62345787097318E-01 -1.52319990064046E-01 19 -7.33498155308637E-02 3.62350661851690E-01 -2.48222848498707E-01 -2.00498696547768E-01 20 -3.08337664264401E-02 1.52318170634535E-01 -2.00498696547767E-01 1.44449821727729E-01 21 1.81045205304618E-03 -3.14047861810445E-02 -6.74817284548472E-03 3.84011495068698E-02 22 2.18398615539211E-03 -3.68767456508125E-02 -4.24100898819215E-02 -1.70598261472002E-02 23 7.46810070881115E-03 -1.01604305238544E-01 8.10587906415171E-02 9.06759191029284E-02 24 7.18429812037829E-02 -4.80364943723679E-01 -4.84410181340260E-02 -4.59310364948502E-01 25 7.71139086578054E-03 -1.04214224196272E-01 1.24366892049592E-01 -7.01733326471260E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06873931700435E-09 1.00000009588352E+00 19 -3.17842285477155E-09 1.46420236782352E-07 1.00000022275423E+00 20 7.73051489087653E-10 -3.56121431280797E-08 -5.68159018998760E-08 1.00000000297290E+00 21 1.79708477883236E-03 -3.09813639639156E-02 -2.33485250209584E-02 3.13278956749947E-02 22 1.16806601332345E-04 -2.63025276997008E-03 -3.16524622981558E-03 -1.02960017918323E-03 23 7.26000472611714E-02 -4.83072597877543E-01 7.89985045130913E-02 4.56798990489670E-01 24 8.06616240659979E-03 -1.07984591684837E-01 -8.29353781265473E-02 -9.85157559583567E-02 25 7.25787187500433E-02 -4.82995827925926E-01 3.74807175593043E-01 -2.72729495000757E-01 column 21 22 23 24 row 21 1.00043512412576E+00 22 5.41029562620323E-02 1.00044122626969E+00 23 8.54871949120606E-02 1.60122679160036E-03 1.00000092714634E+00 24 4.84742970475839E-03 6.18460064781804E-02 1.72713060492943E-02 1.00000668185837E+00 25 4.22922382526819E-03 8.09833730782247E-04 1.47422469157787E-01 5.57642608581906E-02 column 25 row 25 1.00000001559324E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 30.39 0.08 10.49 5.28 5.57 2.07 0.87 1.03 0.07 0.09 8.50 1.27 7.14 20.60 3: 0.93 4.81 0.53 6.25 7.30 4.85 0.01 0.30 20.47 0.49 4.97 1.63 3.91 0.77 4: 0.25 1.02 8.22 10.52 0.30 2.90 0.18 1.86 0.01 22.95 2.90 0.79 4.40 0.00 6: 24.93 4.10 12.89 7.44 5.78 0.44 0.70 0.08 0.02 0.07 3.01 0.25 20.38 3.41 7: 1.40 1.29 0.00 7.87 4.15 9.30 6.33 3.15 14.70 0.24 2.65 5.80 0.01 1.91 8: 0.78 0.12 2.48 7.40 13.18 0.59 0.01 2.75 0.35 20.87 2.30 0.43 0.48 8.04 10: 25.02 5.01 0.00 24.68 0.15 0.46 1.01 0.12 0.01 0.11 0.87 9.14 5.84 12.50 11: 0.01 0.57 11.43 0.09 8.18 2.48 1.83 1.66 21.80 0.97 0.35 1.33 3.88 4.40 12: 2.16 0.46 0.23 4.14 8.43 11.93 0.39 7.33 0.01 12.83 8.05 0.04 0.16 0.45 14: 6.93 32.65 6.51 0.10 6.99 2.54 0.87 0.73 0.90 0.06 4.75 5.00 1.04 10.52 15: 0.43 2.51 10.35 1.14 0.09 6.57 7.12 6.21 12.49 0.28 5.92 0.16 6.03 0.37 16: 0.33 0.26 0.58 2.35 1.79 10.80 13.78 8.28 5.15 5.48 10.90 9.82 0.09 0.75 18: 1.66 32.36 15.75 2.66 5.46 0.64 -0.01 0.05 0.04 0.04 2.32 0.18 12.47 7.50 19: 0.39 2.15 1.38 0.85 4.45 0.99 32.47 0.74 5.36 0.09 0.58 1.28 0.77 0.01 20: 0.01 0.44 0.25 0.39 1.12 15.32 3.84 25.33 0.31 2.92 2.69 10.06 3.37 0.34 21: 1.78 0.18 5.22 3.36 10.96 3.19 3.80 0.03 10.79 7.19 14.18 5.73 5.60 1.37 22: 1.76 0.37 0.11 12.91 3.74 6.49 0.00 5.96 0.05 15.13 13.17 7.56 1.95 8.04 23: 0.19 3.74 5.54 0.18 3.57 10.56 0.19 18.92 0.92 2.41 0.77 9.44 16.38 6.38 24: 0.61 4.00 3.10 0.53 5.25 7.65 6.05 10.49 1.76 6.77 1.29 24.81 1.87 9.74 25: 0.10 3.91 4.96 1.87 3.54 0.24 20.57 4.99 4.81 1.01 9.86 5.32 4.39 3.07 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.12 0.92 0.96 2.00 1.13 0.97 0.97 2.00 1.13 0.98 0.96 2.00 1.16 0.94 0.98 2.00 1.17 0.98 1.00 0.93 0.93 0.92 0.92 0.92 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859451082652E-01 2 1.76934143120878E-01 9.90534117369465E-01 3 -1.76115239743223E-01 1.83874051384493E-01 9.90321774039173E-01 4 -1.74731220355011E-01 -1.65245111191701E-02 1.85447887876744E-02 9.99997099108784E-01 5 -1.83396312535260E-02 -4.97750720655728E-03 6.82035198340092E-04 2.28731665032175E-01 column 5 row 5 9.99999989154207E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.54 0.02 30.12 0.04 35.29 2: 5.07 49.08 11.36 8.61 25.89 3: 4.79 50.88 9.47 9.38 25.49 4: 37.63 0.00 11.11 40.91 10.35 5: 17.98 0.03 37.94 41.07 2.98 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.29 1.31 1.30 0.97 1.12 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814054891735E+00 2 2.20394906265217E-01 1.00946588263054E+00 3 2.20189751717363E-01 2.30308170415368E-01 1.00967822596083E+00 4 1.75083936263201E-01 1.80468384250771E-02 1.99630343478564E-02 1.00000290089122E+00 5 1.83669430471172E-02 5.04185143474166E-03 9.47188354825934E-04 2.28732102561271E-01 column 5 row 5 1.00000001084579E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.73 0.01 30.97 0.18 34.11 2: 26.54 8.06 12.64 47.19 5.57 3: 26.61 8.37 8.64 52.61 3.77 4: 9.62 41.56 10.96 0.00 37.85 5: 2.50 41.99 36.78 0.03 18.71 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.69 0.69 0.70 1.02 0.89 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963386770187E-01 2 1.19419351124664E-03 9.73279970115960E-01 3 -1.61246409558142E-03 3.20120746096531E-02 9.64142606563060E-01 4 8.75976015831681E-04 -1.73906567296060E-02 2.39020157744367E-02 9.95155706274455E-01 5 1.46796799755207E-03 -3.97005406351374E-02 -2.23303940650956E-03 -6.69285528802119E-02 6 -3.97005406351375E-02 2.89879883562816E-01 6.41300746173952E-02 3.68473118865119E-01 7 -8.24522915267519E-03 9.71380661974977E-02 9.49247743495294E-02 2.12995874023625E-02 8 6.67218059901550E-02 -3.65291134514329E-01 2.12995874023628E-02 -3.07705982253471E-01 9 -1.46083136670439E-03 3.95120206493367E-02 -5.48515435609090E-02 -3.80197277497712E-02 10 3.95120206493370E-02 -2.88507916755550E-01 2.74146027136529E-01 2.53546925937063E-01 11 -6.04615406710366E-02 3.60122493599154E-01 -2.09905106519394E-01 -1.73216420233084E-01 12 -2.89770263930219E-02 1.14962271672879E-01 -1.73216420233083E-01 -4.02941904015285E-03 13 -1.33542261056144E-03 3.68622108960940E-02 4.93558658327174E-02 -2.90996695582757E-02 14 3.68622108960940E-02 -3.20021777650851E-01 -2.97105332219394E-01 1.75141718615753E-01 15 4.92887419681685E-02 -2.94861345684366E-01 -1.96487725330575E-01 2.19033902046761E-01 16 -2.90621561476997E-02 1.73887625324470E-01 2.19033902046761E-01 4.59664455092726E-02 17 -9.06335160418794E-05 2.83110044649916E-03 4.34714932201358E-03 -4.05314902059266E-04 18 2.83110044649925E-03 -5.34167139358794E-02 -7.03768662584820E-02 6.57726169464775E-03 19 4.34107780569803E-03 -7.01405668251162E-02 -9.00565762028855E-02 1.01331303095649E-02 20 -4.03382594854503E-04 6.50205756542980E-03 1.01331303095653E-02 1.74106731760303E-02 21 6.42007563127652E-03 -8.62598250078173E-02 -5.57488510350129E-02 -1.06710928257432E-01 22 -6.48893923736702E-03 8.70071618212736E-02 -5.96121949287391E-02 -1.05638657529888E-01 23 -1.61264597646021E-03 2.81103576245007E-02 3.44231523796487E-02 1.05622095655988E-02 24 -6.77159464193157E-03 9.37612750825952E-02 6.09673920656765E-02 -9.60157931697031E-02 25 -3.57420965459715E-04 7.30168582022313E-03 9.26784469545592E-03 -2.38728668931938E-03 column 5 6 7 8 row 5 9.99956755022434E-01 6 1.39940518932454E-03 9.69569210660627E-01 7 -1.83413374768856E-03 3.51866068113120E-02 9.62621431809822E-01 8 -1.12381808259320E-03 2.15596845374450E-02 -2.87027273598802E-02 9.91879027763803E-01 9 1.54877368012589E-03 -4.17064966835814E-02 5.92000831389675E-02 -3.84597222344213E-02 10 -4.17064966835813E-02 2.96853088097549E-01 -2.88970569579953E-01 2.53071204589306E-01 11 -6.46008894083091E-02 3.70431602278076E-01 -2.16452502346384E-01 1.70514053145296E-01 12 2.85747638844581E-02 -1.03975148332484E-01 1.70514053145297E-01 7.31052482140519E-03 13 -8.18352223587719E-05 2.54982362376314E-03 2.31196699822940E-03 -3.50809810909593E-03 14 2.54982362376329E-03 -4.75749950741315E-02 -4.00579444300165E-02 5.80910107247876E-02 15 1.99106276461385E-03 -3.07266217097095E-02 -1.81026050171452E-02 4.79948800485362E-02 16 -3.44743746881663E-03 5.63271075051640E-02 4.79948800485357E-02 -5.75602920446133E-02 17 -2.14173512175237E-05 7.15383317236408E-04 9.38698375859781E-04 -5.96195905369393E-04 18 7.15383317236514E-04 -1.73427896199093E-02 -2.07154589893237E-02 1.30898048647022E-02 19 9.24087580312270E-04 -2.01698878390071E-02 -2.24726000043181E-02 1.73386880413150E-02 20 -5.95649838644764E-04 1.30694145820663E-02 1.73386880413147E-02 -6.04184383406801E-03 21 7.21185147203538E-02 -4.78609494742156E-01 -3.95004564885366E-01 -2.49417055784015E-01 22 6.72519135864900E-03 -8.94933459053465E-02 6.45253583923736E-02 -1.06843083237147E-01 23 -1.62191651866999E-03 2.82491751220818E-02 3.54420867154320E-02 -7.34239663685417E-03 24 -2.70924346850486E-04 5.29989685485254E-03 6.40812928053272E-03 -1.08182647348323E-02 25 -8.27377877272460E-05 1.86681259517529E-03 2.16732601662004E-03 -1.40695559066151E-03 column 9 10 11 12 row 9 9.99955680232617E-01 10 1.43251468769514E-03 9.68982943585723E-01 11 5.03210072378695E-05 -9.60394466808263E-04 1.00964396855549E+00 12 -2.20147620896169E-03 4.20159628344055E-02 1.49871528757123E-03 9.44111453141706E-01 13 9.30344964202462E-05 -2.88436756348148E-03 4.69659989397488E-03 -1.88285473366794E-04 14 -2.88436756348177E-03 5.26199539523240E-02 -7.62844489812406E-02 4.50964878569394E-03 15 -4.49221316880090E-03 7.02933708297130E-02 -9.65447855678071E-02 5.40471799919388E-03 16 -3.71762474481638E-05 2.09918937845950E-03 5.40471799919327E-03 1.60256597681799E-02 17 2.64037690039300E-06 -9.49133787808080E-05 1.98163313048484E-04 7.06732298563569E-06 18 -9.49133787805437E-05 2.82199929029848E-03 -5.84929790686236E-03 -1.23630399396313E-04 19 -1.48495333271064E-04 4.15230225015879E-03 -8.12830849588999E-03 -3.02264405545575E-04 20 -3.72711348422955E-05 1.15559783125665E-03 -3.02264405545794E-04 3.86453921302585E-04 21 6.78136071355113E-03 -9.01309882347931E-02 -1.25384647962444E-01 -4.41229405614682E-03 22 7.19498591056644E-02 -4.77957595678740E-01 8.87027349029530E-03 -4.66772209764523E-01 23 -6.94488846379786E-06 1.49271166628908E-04 4.26583793799928E-03 9.14187837364592E-05 24 2.40383300563744E-03 -3.95092137886612E-02 4.59614211180001E-02 -2.21952691003629E-02 25 2.50272438506560E-05 -5.92413992248159E-04 1.02131117987338E-03 -9.78179852406195E-05 column 13 14 15 16 row 13 9.99999989420577E-01 14 4.57863256348064E-07 9.99980797708075E-01 15 6.20667144305949E-07 -2.56007089202938E-05 9.99966650703623E-01 16 -3.51678999980370E-07 1.45057327294654E-05 2.05398816980627E-05 9.99991262696542E-01 17 1.90657544934992E-03 -5.12913905256028E-02 7.33498155308637E-02 3.08337664264402E-02 18 -5.12913905256026E-02 3.88091658389748E-01 -3.62350661851690E-01 -1.52318170634534E-01 19 -7.33497047577369E-02 3.62345787097318E-01 -2.48229879556789E-01 -2.00495909008768E-01 20 -3.08338077708607E-02 1.52319990064046E-01 -2.00495909008768E-01 1.44449218849384E-01 21 -1.75725239812846E-03 3.01269142052108E-02 5.03283528136361E-03 -3.83552864751278E-02 22 2.13619152725877E-03 -3.57231928965510E-02 -4.15560349504380E-02 -1.83535898748229E-02 23 7.46752725471552E-03 -1.01588540197148E-01 8.10799850168990E-02 9.06717257846297E-02 24 7.18418966713886E-02 -4.80335511414993E-01 -4.84095516982680E-02 -4.59335488539439E-01 25 7.71135289540675E-03 -1.04213134936422E-01 1.24368277219786E-01 -7.01791023661636E-03 column 17 18 19 20 row 17 9.99999999955722E-01 18 2.06873956506981E-09 9.99999904116477E-01 19 3.17842274027980E-09 -1.46420237011335E-07 9.99999777245767E-01 20 -7.73051697417100E-10 3.56121437053089E-08 5.68159015910952E-08 9.99999997027101E-01 21 -1.79404935602996E-03 3.09009500073598E-02 2.32391301568050E-02 -3.13352409936454E-02 22 9.85073509561333E-05 -2.17130537750253E-03 -2.70153933118445E-03 -1.44205244471993E-03 23 7.26000076900180E-02 -4.83071463294647E-01 7.90000597866806E-02 4.56798836530281E-01 24 8.06596806690080E-03 -1.07979145955919E-01 -8.29288373637536E-02 -9.85193875131666E-02 25 7.25787150365789E-02 -4.82995718655931E-01 3.74807320393682E-01 -2.72729537531246E-01 column 21 22 23 24 row 21 9.99564875874239E-01 22 5.08727335191140E-02 9.99558773730311E-01 23 -8.54230372968661E-02 -1.16579034500148E-04 9.99999072853659E-01 24 -3.31049531000550E-03 6.15936092647979E-02 1.72514469085254E-02 9.99993318141631E-01 25 -4.20779363549012E-03 7.39326703144140E-04 1.47422138430747E-01 5.57631605211905E-02 column 25 row 25 9.99999984406762E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 26.70 0.29 21.08 0.28 1.56 8.14 0.52 0.01 0.03 0.25 2.40 6.66 9.12 0.51 3: 0.72 2.10 1.07 4.80 8.82 1.66 1.03 2.66 14.16 9.90 0.21 19.58 0.10 2.80 4: 0.16 6.80 0.51 3.60 1.62 1.90 20.03 0.73 2.82 7.13 9.89 0.14 1.54 2.28 6: 4.53 33.43 11.37 2.00 3.66 3.32 0.22 0.40 0.03 0.26 0.41 0.49 15.69 0.01 7: 0.65 1.11 0.46 1.57 0.75 14.27 0.10 22.16 7.23 0.36 0.41 11.75 2.85 0.01 8: 2.02 1.86 2.15 1.31 5.34 0.93 19.21 3.41 4.84 5.24 6.74 2.00 0.27 4.52 10: 3.78 39.82 3.83 5.08 1.35 4.10 0.01 0.85 0.52 0.05 0.20 1.52 8.42 4.12 11: 2.71 1.74 4.98 0.03 8.05 5.51 4.55 0.38 16.79 0.13 1.07 6.32 0.01 3.15 12: 0.01 0.01 0.01 0.00 2.88 10.67 0.34 34.10 0.24 1.59 10.42 0.27 0.92 11.68 14: 32.02 0.00 5.30 19.72 0.26 0.41 0.04 0.00 0.03 0.00 0.00 15.17 0.95 7.28 15: 0.00 0.36 9.48 2.44 0.39 4.48 11.57 0.80 15.32 2.00 1.17 8.71 2.21 1.39 16: 0.72 0.18 0.03 3.99 21.03 0.10 0.06 0.47 4.18 18.13 14.56 1.78 0.79 3.49 18: 15.87 0.44 27.56 13.90 0.12 0.46 0.02 0.05 0.30 0.01 0.06 2.45 9.61 1.89 19: 2.04 0.01 0.20 6.94 8.55 8.92 0.94 0.06 20.10 1.04 0.24 0.32 2.58 6.79 20: 0.18 0.01 0.36 3.19 9.40 0.00 20.59 1.67 0.19 14.21 10.16 1.44 2.11 1.29 21: 0.72 5.34 1.55 1.35 1.77 16.01 4.37 13.27 0.59 0.68 5.82 9.55 13.00 0.55 22: 0.56 6.24 0.63 1.06 4.37 14.02 0.19 18.07 0.00 0.58 7.70 1.78 9.90 22.94 23: 1.77 0.15 3.64 10.60 2.02 0.17 14.24 0.74 0.66 12.23 7.73 0.02 11.47 0.01 24: 3.46 0.08 0.80 11.69 8.63 0.07 0.08 0.06 5.22 16.04 13.99 3.60 1.97 14.04 25: 1.45 0.05 5.02 6.46 9.43 4.84 1.86 0.10 6.73 10.15 6.82 6.52 6.63 11.30 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.18 0.94 0.91 2.00 1.18 0.97 0.93 2.00 1.19 0.90 1.00 2.00 1.15 0.94 0.98 2.00 1.17 0.98 1.00 0.91 0.91 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 6 A.g 30.39% 2 S -9.897 2.00 1 C 25.02% 2 S -9.897 2.00 3 C 24.93% 2 S -9.897 2.00 2 C 6.93% 2 S -9.897 2.00 6 C 2.16% 1 P:y -0.665 0.67 3 C 1.78% 1 S -3.310 1.00 11 H 1.76% 1 S -3.310 1.00 12 H 1.66% 2 S -9.897 2.00 7 C 1.40% 1 P:x -0.665 0.67 2 C -18.237 2.00 6 B.u 32.02% 2 S -9.897 2.00 6 C 26.70% 2 S -9.897 2.00 1 C 15.87% 2 S -9.897 2.00 7 C 4.53% 2 S -9.897 2.00 2 C 3.78% 2 S -9.897 2.00 3 C 3.46% 1 S -3.310 1.00 15 H 2.71% 1 P:x -0.665 0.67 3 C 2.04% 1 P:x -0.665 0.67 7 C 2.02% 1 P:y -0.665 0.67 2 C 1.77% 1 S -3.310 1.00 14 H 1.45% 1 S -3.310 1.00 16 H -17.332 2.00 7 A.g 32.65% 2 S -9.897 2.00 6 C 32.36% 2 S -9.897 2.00 7 C 5.01% 2 S -9.897 2.00 3 C 4.81% 1 P:x -0.665 0.67 1 C 4.10% 2 S -9.897 2.00 2 C 4.00% 1 S -3.310 1.00 15 H 3.91% 1 S -3.310 1.00 16 H 3.74% 1 S -3.310 1.00 14 H 2.51% 1 P:x -0.665 0.67 6 C 2.15% 1 P:x -0.665 0.67 7 C 1.29% 1 P:x -0.665 0.67 2 C 1.02% 1 P:y -0.665 0.67 1 C -16.909 2.00 7 B.u 39.82% 2 S -9.897 2.00 3 C 33.43% 2 S -9.897 2.00 2 C 6.80% 1 P:y -0.665 0.67 1 C 6.24% 1 S -3.310 1.00 12 H 5.34% 1 S -3.310 1.00 11 H 2.10% 1 P:x -0.665 0.67 1 C 1.86% 1 P:y -0.665 0.67 2 C 1.74% 1 P:x -0.665 0.67 3 C 1.11% 1 P:x -0.665 0.67 2 C -16.088 2.00 8 B.u 27.56% 2 S -9.897 2.00 7 C 21.08% 2 S -9.897 2.00 1 C 11.37% 2 S -9.897 2.00 2 C 9.48% 1 P:x -0.665 0.67 6 C 5.30% 2 S -9.897 2.00 6 C 5.02% 1 S -3.310 1.00 16 H 4.98% 1 P:x -0.665 0.67 3 C 3.83% 2 S -9.897 2.00 3 C 3.64% 1 S -3.310 1.00 14 H 2.15% 1 P:y -0.665 0.67 2 C 1.55% 1 S -3.310 1.00 11 H 1.07% 1 P:x -0.665 0.67 1 C -14.168 2.00 8 A.g 15.75% 2 S -9.897 2.00 7 C 12.89% 2 S -9.897 2.00 2 C 11.43% 1 P:x -0.665 0.67 3 C 10.49% 2 S -9.897 2.00 1 C 10.35% 1 P:x -0.665 0.67 6 C 8.22% 1 P:y -0.665 0.67 1 C 6.51% 2 S -9.897 2.00 6 C 5.54% 1 S -3.310 1.00 14 H 5.22% 1 S -3.310 1.00 11 H 4.96% 1 S -3.310 1.00 16 H 3.10% 1 S -3.310 1.00 15 H 2.48% 1 P:y -0.665 0.67 2 C 1.38% 1 P:x -0.665 0.67 7 C -13.399 2.00 9 A.g 24.68% 2 S -9.897 2.00 3 C 12.91% 1 S -3.310 1.00 12 H 10.52% 1 P:y -0.665 0.67 1 C 7.87% 1 P:x -0.665 0.67 2 C 7.44% 2 S -9.897 2.00 2 C 7.40% 1 P:y -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 1 C 5.28% 2 S -9.897 2.00 1 C 4.14% 1 P:y -0.665 0.67 3 C 3.36% 1 S -3.310 1.00 11 H 2.66% 2 S -9.897 2.00 7 C 2.35% 1 P:y -0.665 0.67 6 C 1.87% 1 S -3.310 1.00 16 H 1.14% 1 P:x -0.665 0.67 6 C -12.771 2.00 9 B.u 19.72% 2 S -9.897 2.00 6 C 13.90% 2 S -9.897 2.00 7 C 11.69% 1 S -3.310 1.00 15 H 10.60% 1 S -3.310 1.00 14 H 6.94% 1 P:x -0.665 0.67 7 C 6.46% 1 S -3.310 1.00 16 H 5.08% 2 S -9.897 2.00 3 C 4.80% 1 P:x -0.665 0.67 1 C 3.99% 1 P:y -0.665 0.67 6 C 3.60% 1 P:y -0.665 0.67 1 C 3.19% 1 P:y -0.665 0.67 7 C 2.44% 1 P:x -0.665 0.67 6 C 2.00% 2 S -9.897 2.00 2 C 1.57% 1 P:x -0.665 0.67 2 C 1.35% 1 S -3.310 1.00 11 H 1.31% 1 P:y -0.665 0.67 2 C 1.06% 1 S -3.310 1.00 12 H -12.178 2.00 10 A.g 13.18% 1 P:y -0.665 0.67 2 C 10.96% 1 S -3.310 1.00 11 H 8.43% 1 P:y -0.665 0.67 3 C 8.18% 1 P:x -0.665 0.67 3 C 7.30% 1 P:x -0.665 0.67 1 C 6.99% 2 S -9.897 2.00 6 C 5.78% 2 S -9.897 2.00 2 C 5.57% 2 S -9.897 2.00 1 C 5.46% 2 S -9.897 2.00 7 C 5.25% 1 S -3.310 1.00 15 H 4.45% 1 P:x -0.665 0.67 7 C 4.15% 1 P:x -0.665 0.67 2 C 3.74% 1 S -3.310 1.00 12 H 3.57% 1 S -3.310 1.00 14 H 3.54% 1 S -3.310 1.00 16 H 1.79% 1 P:y -0.665 0.67 6 C 1.12% 1 P:y -0.665 0.67 7 C -10.806 2.00 11 A.g 15.32% 1 P:y -0.665 0.67 7 C 11.93% 1 P:y -0.665 0.67 3 C 10.80% 1 P:y -0.665 0.67 6 C 10.56% 1 S -3.310 1.00 14 H 9.30% 1 P:x -0.665 0.67 2 C 7.65% 1 S -3.310 1.00 15 H 6.57% 1 P:x -0.665 0.67 6 C 6.49% 1 S -3.310 1.00 12 H 4.85% 1 P:x -0.665 0.67 1 C 3.19% 1 S -3.310 1.00 11 H 2.90% 1 P:y -0.665 0.67 1 C 2.54% 2 S -9.897 2.00 6 C 2.48% 1 P:x -0.665 0.67 3 C 2.07% 2 S -9.897 2.00 1 C -10.355 2.00 10 B.u 21.03% 1 P:y -0.665 0.67 6 C 9.43% 1 S -3.310 1.00 16 H 9.40% 1 P:y -0.665 0.67 7 C 8.82% 1 P:x -0.665 0.67 1 C 8.63% 1 S -3.310 1.00 15 H 8.55% 1 P:x -0.665 0.67 7 C 8.05% 1 P:x -0.665 0.67 3 C 5.34% 1 P:y -0.665 0.67 2 C 4.37% 1 S -3.310 1.00 12 H 3.66% 2 S -9.897 2.00 2 C 2.88% 1 P:y -0.665 0.67 3 C 2.02% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 11 H 1.62% 1 P:y -0.665 0.67 1 C 1.56% 2 S -9.897 2.00 1 C 1.35% 2 S -9.897 2.00 3 C -9.706 2.00 11 B.u 16.01% 1 S -3.310 1.00 11 H 14.27% 1 P:x -0.665 0.67 2 C 14.02% 1 S -3.310 1.00 12 H 10.67% 1 P:y -0.665 0.67 3 C 8.92% 1 P:x -0.665 0.67 7 C 8.14% 2 S -9.897 2.00 1 C 5.51% 1 P:x -0.665 0.67 3 C 4.84% 1 S -3.310 1.00 16 H 4.48% 1 P:x -0.665 0.67 6 C 4.10% 2 S -9.897 2.00 3 C 3.32% 2 S -9.897 2.00 2 C 1.90% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 1 C -9.292 2.00 12 B.u 20.59% 1 P:y -0.665 0.67 7 C 20.03% 1 P:y -0.665 0.67 1 C 19.21% 1 P:y -0.665 0.67 2 C 14.24% 1 S -3.310 1.00 14 H 11.57% 1 P:x -0.665 0.67 6 C 4.55% 1 P:x -0.665 0.67 3 C 4.37% 1 S -3.310 1.00 11 H 1.86% 1 S -3.310 1.00 16 H 1.03% 1 P:x -0.665 0.67 1 C -9.271 2.00 12 A.g 32.47% 1 P:x -0.665 0.67 7 C 20.57% 1 S -3.310 1.00 16 H 13.78% 1 P:y -0.665 0.67 6 C 7.12% 1 P:x -0.665 0.67 6 C 6.33% 1 P:x -0.665 0.67 2 C 6.05% 1 S -3.310 1.00 15 H 3.84% 1 P:y -0.665 0.67 7 C 3.80% 1 S -3.310 1.00 11 H 1.83% 1 P:x -0.665 0.67 3 C 1.01% 2 S -9.897 2.00 3 C -8.726 2.00 13 B.u 34.10% 1 P:y -0.665 0.67 3 C 22.16% 1 P:x -0.665 0.67 2 C 18.07% 1 S -3.310 1.00 12 H 13.27% 1 S -3.310 1.00 11 H 3.41% 1 P:y -0.665 0.67 2 C 2.66% 1 P:x -0.665 0.67 1 C 1.67% 1 P:y -0.665 0.67 7 C -8.106 2.00 14 B.u 20.10% 1 P:x -0.665 0.67 7 C 16.79% 1 P:x -0.665 0.67 3 C 15.32% 1 P:x -0.665 0.67 6 C 14.16% 1 P:x -0.665 0.67 1 C 7.23% 1 P:x -0.665 0.67 2 C 6.73% 1 S -3.310 1.00 16 H 5.22% 1 S -3.310 1.00 15 H 4.84% 1 P:y -0.665 0.67 2 C 4.18% 1 P:y -0.665 0.67 6 C 2.82% 1 P:y -0.665 0.67 1 C -8.088 2.00 13 A.g 25.33% 1 P:y -0.665 0.67 7 C 18.92% 1 S -3.310 1.00 14 H 10.49% 1 S -3.310 1.00 15 H 8.28% 1 P:y -0.665 0.67 6 C 7.33% 1 P:y -0.665 0.67 3 C 6.21% 1 P:x -0.665 0.67 6 C 5.96% 1 S -3.310 1.00 12 H 4.99% 1 S -3.310 1.00 16 H 3.15% 1 P:x -0.665 0.67 2 C 2.75% 1 P:y -0.665 0.67 2 C 1.86% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 1 C -7.369 2.00 1 A.u 34.73% 1 P:z -0.665 0.67 1 C 26.61% 1 P:z -0.665 0.67 3 C 26.54% 1 P:z -0.665 0.67 2 C 9.62% 1 P:z -0.665 0.67 6 C 2.50% 1 P:z -0.665 0.67 7 C -7.202 2.00 15 B.u 18.13% 1 P:y -0.665 0.67 6 C 16.04% 1 S -3.310 1.00 15 H 14.21% 1 P:y -0.665 0.67 7 C 12.23% 1 S -3.310 1.00 14 H 10.15% 1 S -3.310 1.00 16 H 9.90% 1 P:x -0.665 0.67 1 C 7.13% 1 P:y -0.665 0.67 1 C 5.24% 1 P:y -0.665 0.67 2 C 2.00% 1 P:x -0.665 0.67 6 C 1.59% 1 P:y -0.665 0.67 3 C 1.04% 1 P:x -0.665 0.67 7 C -6.721 2.00 14 A.g 21.80% 1 P:x -0.665 0.67 3 C 20.47% 1 P:x -0.665 0.67 1 C 14.70% 1 P:x -0.665 0.67 2 C 12.49% 1 P:x -0.665 0.67 6 C 10.79% 1 S -3.310 1.00 11 H 5.36% 1 P:x -0.665 0.67 7 C 5.15% 1 P:y -0.665 0.67 6 C 4.81% 1 S -3.310 1.00 16 H 1.76% 1 S -3.310 1.00 15 H -6.585 2.00 15 A.g 22.95% 1 P:y -0.665 0.67 1 C 20.87% 1 P:y -0.665 0.67 2 C 15.13% 1 S -3.310 1.00 12 H 12.83% 1 P:y -0.665 0.67 3 C 7.19% 1 S -3.310 1.00 11 H 6.77% 1 S -3.310 1.00 15 H 5.48% 1 P:y -0.665 0.67 6 C 2.92% 1 P:y -0.665 0.67 7 C 2.41% 1 S -3.310 1.00 14 H 1.01% 1 S -3.310 1.00 16 H -5.935 2.00 1 B.g 37.63% 1 P:z -0.665 0.67 6 C 34.54% 1 P:z -0.665 0.67 1 C 17.98% 1 P:z -0.665 0.67 7 C 5.07% 1 P:z -0.665 0.67 2 C 4.79% 1 P:z -0.665 0.67 3 C -4.654 2.00 2 A.u 41.99% 1 P:z -0.665 0.67 7 C 41.56% 1 P:z -0.665 0.67 6 C 8.37% 1 P:z -0.665 0.67 3 C 8.06% 1 P:z -0.665 0.67 2 C -4.338 2.00 2 B.g 50.88% 1 P:z -0.665 0.67 3 C 49.08% 1 P:z -0.665 0.67 2 C -3.325 2.00 3 B.g 37.94% 1 P:z -0.665 0.67 7 C 30.12% 1 P:z -0.665 0.67 1 C 11.36% 1 P:z -0.665 0.67 2 C 11.11% 1 P:z -0.665 0.67 6 C 9.47% 1 P:z -0.665 0.67 3 C 0.149 0.00 3 A.u 36.78% 1 P:z -0.665 0.67 7 C 30.97% 1 P:z -0.665 0.67 1 C 12.64% 1 P:z -0.665 0.67 2 C 10.96% 1 P:z -0.665 0.67 6 C 8.64% 1 P:z -0.665 0.67 3 C 1.419 0.00 4 A.u 52.61% 1 P:z -0.665 0.67 3 C 47.19% 1 P:z -0.665 0.67 2 C 1.816 0.00 4 B.g 41.07% 1 P:z -0.665 0.67 7 C 40.91% 1 P:z -0.665 0.67 6 C 9.38% 1 P:z -0.665 0.67 3 C 8.61% 1 P:z -0.665 0.67 2 C 3.570 0.00 5 A.u 37.85% 1 P:z -0.665 0.67 6 C 34.11% 1 P:z -0.665 0.67 1 C 18.71% 1 P:z -0.665 0.67 7 C 5.57% 1 P:z -0.665 0.67 2 C 3.77% 1 P:z -0.665 0.67 3 C 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222463824401878 931.2406 21474.92 89851.07 Delta V^Pauli Coulomb: -14.742661771857671 -401.1682 -9251.16 -38706.85 Delta V^Pauli LDA-XC: -3.859650105541339 -105.0264 -2421.97 -10133.51 Delta V^Pauli GGA-Exchange: 0.344896686384560 9.3851 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346862223001402 -9.4386 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618186410386024 424.9925 9800.56 41005.54 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618186410386024 424.9925 9800.56 41005.54 Electrostatic Interaction: -2.633532740596591 -71.6621 -1652.57 -6914.34 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984653669789433 353.3304 8147.99 34091.20 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A.g: -8.256283579628978 -224.6649 -5180.90 -21676.87 B.g: -0.810256468953521 -22.0482 -508.44 -2127.33 A.u: -0.723983090318325 -19.7006 -454.31 -1900.82 B.u: -8.356155212752498 -227.3826 -5243.57 -21939.08 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147606079202305 -493.8215 -11387.80 -47646.53 Alternative Decomposition Orb.Int. Kinetic: -46.665293853305855 -1269.8273 -29282.92 -122519.71 Coulomb: 25.782301390545364 701.5721 16178.64 67691.42 XC: 2.735386383558259 74.4337 1716.48 7181.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147606079202234 -493.8215 -11387.80 -47646.53 Residu (E=Steric+OrbInt+Res): 0.000001967199397 0.0001 0.00 0.01 Total Bonding Energy: -5.162950442213475 -140.4910 -3239.80 -13555.32 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633532740596591 -71.6621 -1652.57 -6914.34 Kinetic Energy: -12.442830028903977 -338.5866 -7807.99 -32668.65 Coulomb (Steric+OrbInt) Energy: 11.039641585887091 300.4039 6927.48 28984.57 XC Energy: -1.126229258599921 -30.6463 -706.72 -2956.91 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162950442213398 -140.4910 -3239.80 -13555.32 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007144649 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333522458580745 -1315.2221 -30329.75 -126899.65 Exchange GGA: -6.411195850168543 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490949996982 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691209258746269 -1542.6463 -35574.27 -148842.75 =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72341478 2) C 14.73689422 3) C 14.73768710 4) C 14.72341478 5) C 14.73689422 6) H 1.14698134 7) H 1.14800032 8) H 1.14698134 9) C 14.73613827 10) C 14.75133134 11) H 1.14954612 12) H 1.15324100 13) H 1.14884319 14) C 14.73613827 15) H 1.15324100 16) C 14.75133134 17) H 1.14954612 18) H 1.14884319 19) C 14.73768710 20) H 1.14800032 ======================== No memory problems found ======================== Maximum number of active allocate calls: 919 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 147.81 System= 4.08 Elapsed= 155.36 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.02 0.00 0.00 1 INIT ................ 0.01 0.01 0.00 0.07 0.06 0.04 1 GEOMET ................ 0.09 0.06 0.29 7.22 0.42 0.27 1 FRAGM ................ 0.08 0.05 0.00 0.12 0.13 0.09 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.02 0.01 0.00 0.02 0.02 0.01 7 MAINSY ................ 0.02 0.10 0.00 0.57 0.09 0.41 7 SYMFIT ................ 0.02 0.07 0.00 0.14 0.02 0.07 7 CORORT ................ 0.00 0.01 0.00 0.02 0.01 0.03 7 SYMORB ................ 0.01 0.05 0.00 0.00 0.02 0.09 7 FITINT ................ 1.97 9.33 0.00 0.19 2.01 9.07 7 CLSMAT ................ 0.01 0.07 0.00 0.02 0.02 0.08 7 ORTHON ................ 0.03 0.13 0.00 0.02 0.03 0.15 7 ETALOW ................ 0.00 0.01 0.00 0.00 0.00 0.01 7 GENPT ................ 1.93 9.15 0.28 48.73 2.25 10.13 7 PTBAS ................ 0.20 0.97 0.00 0.19 0.21 0.95 52 FOCKY ................ 1.32 46.40 0.00 5.33 1.34 44.84 52 FOCKTR ................ 0.00 0.08 0.00 0.07 0.00 0.08 52 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 52 SDIIS ................ 0.00 0.13 0.00 0.29 0.01 0.29 52 EMERGE ................ 0.01 0.52 0.00 0.55 0.02 0.51 7 TOTEN ................ 4.97 23.54 0.15 25.84 5.18 23.32 7 POPAN ................ 0.01 0.03 0.00 0.17 0.01 0.05 7 DEBYE ................ 0.04 0.19 0.00 0.02 0.05 0.20 7 INPUTE ................ 0.00 0.01 0.00 0.00 0.00 0.01 7 SYMORE ................ 0.00 0.02 0.00 0.00 0.00 0.02 14 METS ................ 0.00 0.02 0.00 0.00 0.00 0.04 7 CETS ................ 0.00 0.02 0.00 0.02 0.00 0.02 13 ELNRGY ................ 0.80 7.04 0.03 9.00 0.84 7.04 6 ENGRAD ................ 0.17 0.68 0.00 0.57 0.17 0.67 6 GEOSTP ................ 0.09 0.38 0.00 0.41 0.13 0.52 1 COREPS ................ 1.32 0.89 0.00 0.05 1.34 0.86 1 POPUL ................ 0.02 0.01 0.01 0.14 0.03 0.02 1 QMPOT ................ 0.01 0.01 0.00 0.07 0.06 0.04 1 EXIT PROCEDURE ......... 0.01 0.01 0.00 0.10 0.12 0.08 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.2% of 308824 *4k bytes Output: 1.5% of 80929 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 1087897 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <15:58:44> ADF 2007.01 RunTime: Oct29-2007 15:58:44 <15:58:44> Hydrogen (SZ) <15:58:45> RunType : CREATE <15:58:45> Net Charge: 0 (Nuclei minus Electrons) <15:58:45> Symmetry : ATOM <15:58:45> >>>> CORORT <15:58:45> >>>> FITINT <15:58:45> >>>> CLSMAT <15:58:45> >>>> ORTHON <15:58:45> >>>> GENPT <15:58:45> Acc.Num.Int.= 10.000 <15:58:45> Block Length= 34 <15:58:45> >>>> PTBAS <15:58:45> >>>> CYCLE <15:58:45> 1 <15:58:45> 2 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:45> SCF converged <15:58:45> 3 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:45> Solutions with partially occupied orbitals may not be <15:58:45> lowest in energy. You might consider lowering the <15:58:45> symmetry in the input and explicitly specifying integer <15:58:45> occupations. In that case always check that you obtain <15:58:45> an aufbau solution. <15:58:45> >>>> COREPS <15:58:45> >>>> POPAN <15:58:45> >>>> DEBYE <15:58:45> NORMAL TERMINATION <15:58:45> END <15:58:46> ADF 2007.01 RunTime: Oct29-2007 15:58:46 <15:58:46> Carbon (SZ) <15:58:46> RunType : CREATE <15:58:46> Net Charge: 0 (Nuclei minus Electrons) <15:58:46> Symmetry : ATOM <15:58:46> >>>> CORORT <15:58:46> >>>> FITINT <15:58:46> >>>> CLSMAT <15:58:46> >>>> ORTHON <15:58:46> >>>> GENPT <15:58:46> Acc.Num.Int.= 10.000 <15:58:46> Block Length= 48 <15:58:46> >>>> PTBAS <15:58:46> >>>> CYCLE <15:58:46> 1 <15:58:46> 2 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:46> SCF converged <15:58:46> 3 ErrMat 0.00000000 MaxEl 0.00000000 <15:58:46> Solutions with partially occupied orbitals may not be <15:58:46> lowest in energy. You might consider lowering the <15:58:46> symmetry in the input and explicitly specifying integer <15:58:46> occupations. In that case always check that you obtain <15:58:46> an aufbau solution. <15:58:46> >>>> COREPS <15:58:46> >>>> POPAN <15:58:46> >>>> DEBYE <15:58:47> NORMAL TERMINATION <15:58:47> END <15:58:47> ADF 2007.01 RunTime: Oct29-2007 15:58:47 <15:58:47> 1,4-divinyl-benzene, SZ, BLYP <15:58:47> RunType : GEOMETRY OPTIMIZATION <15:58:48> Net Charge: 0 (Nuclei minus Electrons) <15:58:48> Symmetry : C(2H) <15:58:48> >>>> FRAGM Coordinates in Geometry Cycle 1 Atom X Y Z (Angstrom) 1.C -1.190713 0.702861 0.000000 2.C -1.190713 -0.688696 0.000000 3.C 0.009199 -1.388762 0.000000 4.C 1.190713 -0.702861 0.000000 5.C 1.190713 0.688696 0.000000 6.H -2.139900 -1.234487 0.000000 7.H 0.003148 -2.484731 0.000000 8.H 2.139900 1.234487 0.000000 9.C 2.478918 -1.443324 0.000000 10.C 3.680666 -0.843947 0.000000 11.H 3.739591 0.258027 0.000000 12.H 2.395090 -2.538418 0.000000 13.H 4.596385 -1.397444 0.000000 14.C -2.478918 1.443324 0.000000 15.H -2.395090 2.538418 0.000000 16.C -3.680666 0.843947 0.000000 17.H -3.739591 -0.258027 0.000000 18.H -4.596385 1.397444 0.000000 19.C -0.009199 1.388762 0.000000 20.H -0.003148 2.484731 0.000000 <15:58:48> >>>> CORORT <15:58:48> >>>> FITINT <15:58:50> >>>> CLSMAT <15:58:50> >>>> ORTHON <15:58:50> >>>> GENPT <15:58:50> Acc.Num.Int.= 4.000 <15:58:51> Block Length= 128 <15:58:52> >>>> PTBAS <15:58:53> >>>> CYCLE <15:58:53> 1 <15:58:55> 2 ErrMat 0.12627588 MaxEl -0.03482674 <15:58:56> 3 ErrMat 0.07244589 MaxEl 0.01607500 <15:58:58> 4 ErrMat 0.05576876 MaxEl -0.02541668 <15:58:59> 5 ErrMat 0.02375105 MaxEl 0.00501192 <15:59:00> 6 ErrMat 0.00270663 MaxEl 0.00069133 <15:59:00> SCF converged <15:59:02> 7 ErrMat 0.00035755 MaxEl -0.00010370 <15:59:02> >>>> TOTEN <15:59:07> >>>> POPAN <15:59:07> >>>> DEBYE <15:59:07> >>>> AMETS <15:59:07> >>>> ENGRAD <15:59:09> E-test: old,new= 0.00000, -5.14171 hartree <15:59:09> max gradient: 0.10589636 au/angstrom,radian <15:59:09> max cart. step: 0.10157528 angstrom Coordinates in Geometry Cycle 2 Atom X Y Z (Angstrom) 1.C -1.236765 0.715059 0.000000 2.C -1.213831 -0.708107 0.000000 3.C 0.005287 -1.413250 0.000000 4.C 1.236765 -0.715059 0.000000 5.C 1.213831 0.708107 0.000000 6.H -2.162349 -1.263889 0.000000 7.H -0.006590 -2.515203 0.000000 8.H 2.162349 1.263889 0.000000 9.C 2.538895 -1.465549 0.000000 10.C 3.755981 -0.872040 0.000000 11.H 3.841167 0.223201 0.000000 12.H 2.452229 -2.567882 0.000000 13.H 4.697499 -1.441254 0.000000 14.C -2.538895 1.465549 0.000000 15.H -2.452229 2.567882 0.000000 16.C -3.755981 0.872040 0.000000 17.H -3.841167 -0.223201 0.000000 18.H -4.697499 1.441254 0.000000 19.C -0.005287 1.413250 0.000000 20.H 0.006590 2.515203 0.000000 <15:59:09> >>>> CORORT <15:59:09> >>>> FITINT <15:59:11> >>>> CLSMAT <15:59:11> >>>> ORTHON <15:59:12> >>>> GENPT <15:59:12> Acc.Num.Int.= 3.477 <15:59:12> Block Length= 128 <15:59:13> >>>> PTBAS <15:59:13> >>>> CYCLE <15:59:15> 1 <15:59:16> 2 ErrMat 0.01853234 MaxEl 0.00481421 <15:59:17> 3 ErrMat 0.01069709 MaxEl 0.00366403 <15:59:18> 4 ErrMat 0.01077645 MaxEl 0.00446585 <15:59:19> 5 ErrMat 0.00311018 MaxEl -0.00085030 <15:59:20> 6 ErrMat 0.00055882 MaxEl -0.00015452 <15:59:20> SCF converged <15:59:21> 7 ErrMat 0.00011023 MaxEl -0.00002914 <15:59:21> >>>> TOTEN <15:59:25> >>>> POPAN <15:59:25> >>>> DEBYE <15:59:25> >>>> AMETS <15:59:26> >>>> ENGRAD <15:59:27> E-test: old,new= -5.14171, -5.15951 hartree <15:59:27> max gradient: 0.03219530 au/angstrom,radian <15:59:27> max cart. step: 0.07674971 angstrom Coordinates in Geometry Cycle 3 Atom X Y Z (Angstrom) 1.C -1.259091 0.713155 0.000000 2.C -1.216872 -0.721060 0.000000 3.C 0.012576 -1.419294 0.000000 4.C 1.259091 -0.713155 0.000000 5.C 1.216872 0.721060 0.000000 6.H -2.161340 -1.289533 0.000000 7.H 0.008083 -2.523312 0.000000 8.H 2.161340 1.289533 0.000000 9.C 2.562635 -1.469293 0.000000 10.C 3.794072 -0.895241 0.000000 11.H 3.917916 0.200165 0.000000 12.H 2.468732 -2.571027 0.000000 13.H 4.720524 -1.487421 0.000000 14.C -2.562635 1.469293 0.000000 15.H -2.468732 2.571027 0.000000 16.C -3.794072 0.895241 0.000000 17.H -3.917916 -0.200165 0.000000 18.H -4.720524 1.487421 0.000000 19.C -0.012576 1.419294 0.000000 20.H -0.008083 2.523312 0.000000 <15:59:27> >>>> CORORT <15:59:27> >>>> FITINT <15:59:29> >>>> CLSMAT <15:59:29> >>>> ORTHON <15:59:29> >>>> GENPT <15:59:29> Acc.Num.Int.= 4.000 <15:59:31> Block Length= 128 <15:59:32> >>>> PTBAS <15:59:32> >>>> CYCLE <15:59:33> 1 <15:59:35> 2 ErrMat 0.01137935 MaxEl 0.00300872 <15:59:36> 3 ErrMat 0.00652671 MaxEl 0.00130096 <15:59:38> 4 ErrMat 0.00353545 MaxEl 0.00107614 <15:59:39> 5 ErrMat 0.00216955 MaxEl -0.00095749 <15:59:40> 6 ErrMat 0.00035646 MaxEl 0.00011355 <15:59:42> 7 ErrMat 0.00004715 MaxEl 0.00001012 <15:59:42> SCF converged <15:59:43> 8 ErrMat 0.00001793 MaxEl 0.00000404 <15:59:43> >>>> TOTEN <15:59:49> >>>> POPAN <15:59:49> >>>> DEBYE <15:59:49> >>>> AMETS <15:59:49> >>>> ENGRAD <15:59:51> E-test: old,new= -5.15951, -5.16209 hartree <15:59:51> max gradient: 0.00874090 au/angstrom,radian <15:59:51> max cart. step: 0.04485509 angstrom Coordinates in Geometry Cycle 4 Atom X Y Z (Angstrom) 1.C -1.268670 0.705066 0.000000 2.C -1.214789 -0.730900 0.000000 3.C 0.021175 -1.418390 0.000000 4.C 1.268670 -0.705066 0.000000 5.C 1.214789 0.730900 0.000000 6.H -2.154069 -1.308829 0.000000 7.H 0.027471 -2.522516 0.000000 8.H 2.154069 1.308829 0.000000 9.C 2.568823 -1.464920 0.000000 10.C 3.810716 -0.911684 0.000000 11.H 3.962772 0.179415 0.000000 12.H 2.465534 -2.565939 0.000000 13.H 4.722003 -1.530010 0.000000 14.C -2.568823 1.464920 0.000000 15.H -2.465534 2.565939 0.000000 16.C -3.810716 0.911684 0.000000 17.H -3.962772 -0.179415 0.000000 18.H -4.722003 1.530010 0.000000 19.C -0.021175 1.418390 0.000000 20.H -0.027471 2.522516 0.000000 <15:59:51> >>>> CORORT <15:59:51> >>>> FITINT <15:59:53> >>>> CLSMAT <15:59:53> >>>> ORTHON <15:59:53> >>>> GENPT <15:59:53> Acc.Num.Int.= 4.000 <15:59:54> Block Length= 128 <15:59:55> >>>> PTBAS <15:59:56> >>>> CYCLE <15:59:57> 1 <15:59:58> 2 ErrMat 0.01107665 MaxEl 0.00293654 <16:00:00> 3 ErrMat 0.00575749 MaxEl 0.00135017 <16:00:01> 4 ErrMat 0.00475124 MaxEl -0.00202383 <16:00:03> 5 ErrMat 0.00266311 MaxEl 0.00096035 <16:00:04> 6 ErrMat 0.00014035 MaxEl -0.00003921 <16:00:04> SCF converged <16:00:06> 7 ErrMat 0.00002102 MaxEl -0.00000708 <16:00:06> >>>> TOTEN <16:00:11> >>>> POPAN <16:00:11> >>>> DEBYE <16:00:11> >>>> AMETS <16:00:11> >>>> ENGRAD <16:00:13> E-test: old,new= -5.16209, -5.16267 hartree <16:00:13> max gradient: 0.00195293 au/angstrom,radian <16:00:13> max cart. step: 0.02886127 angstrom Coordinates in Geometry Cycle 5 Atom X Y Z (Angstrom) 1.C -1.273049 0.698181 0.000000 2.C -1.212776 -0.737393 0.000000 3.C 0.027419 -1.416629 0.000000 4.C 1.273049 -0.698181 0.000000 5.C 1.212776 0.737393 0.000000 6.H -2.148243 -1.321664 0.000000 7.H 0.042153 -2.520660 0.000000 8.H 2.148243 1.321664 0.000000 9.C 2.570378 -1.460415 0.000000 10.C 3.819074 -0.922369 0.000000 11.H 3.991633 0.165354 0.000000 12.H 2.459924 -2.560689 0.000000 13.H 4.718304 -1.558230 0.000000 14.C -2.570378 1.460415 0.000000 15.H -2.459924 2.560689 0.000000 16.C -3.819074 0.922369 0.000000 17.H -3.991633 -0.165354 0.000000 18.H -4.718304 1.558230 0.000000 19.C -0.027419 1.416629 0.000000 20.H -0.042153 2.520660 0.000000 <16:00:13> >>>> CORORT <16:00:13> >>>> FITINT <16:00:15> >>>> CLSMAT <16:00:15> >>>> ORTHON <16:00:15> >>>> GENPT <16:00:15> Acc.Num.Int.= 4.000 <16:00:17> Block Length= 128 <16:00:18> >>>> PTBAS <16:00:18> >>>> CYCLE <16:00:19> 1 <16:00:21> 2 ErrMat 0.00788883 MaxEl 0.00209650 <16:00:22> 3 ErrMat 0.00399054 MaxEl 0.00087059 <16:00:24> 4 ErrMat 0.00329599 MaxEl -0.00140048 <16:00:25> 5 ErrMat 0.00184468 MaxEl 0.00064598 <16:00:26> 6 ErrMat 0.00009403 MaxEl -0.00002653 <16:00:26> SCF converged <16:00:28> 7 ErrMat 0.00001510 MaxEl -0.00000493 <16:00:28> >>>> TOTEN <16:00:33> >>>> POPAN <16:00:33> >>>> DEBYE <16:00:33> >>>> AMETS <16:00:33> >>>> ENGRAD <16:00:35> E-test: old,new= -5.16267, -5.16288 hartree <16:00:35> max gradient: 0.00123411 au/angstrom,radian <16:00:35> max cart. step: 0.01385865 angstrom Coordinates in Geometry Cycle 6 Atom X Y Z (Angstrom) 1.C -1.274781 0.694629 0.000000 2.C -1.211585 -0.740520 0.000000 3.C 0.030720 -1.415672 0.000000 4.C 1.274781 -0.694629 0.000000 5.C 1.211585 0.740520 0.000000 6.H -2.145048 -1.327950 0.000000 7.H 0.049737 -2.519555 0.000000 8.H 2.145048 1.327950 0.000000 9.C 2.570997 -1.458085 0.000000 10.C 3.822778 -0.927644 0.000000 11.H 4.005491 0.157965 0.000000 12.H 2.456911 -2.557924 0.000000 13.H 4.715843 -1.571603 0.000000 14.C -2.570997 1.458085 0.000000 15.H -2.456911 2.557924 0.000000 16.C -3.822778 0.927644 0.000000 17.H -4.005491 -0.157965 0.000000 18.H -4.715843 1.571603 0.000000 19.C -0.030720 1.415672 0.000000 20.H -0.049737 2.519555 0.000000 <16:00:36> >>>> CORORT <16:00:36> >>>> FITINT <16:00:38> >>>> CLSMAT <16:00:38> >>>> ORTHON <16:00:38> >>>> GENPT <16:00:38> Acc.Num.Int.= 4.000 <16:00:39> Block Length= 128 <16:00:40> >>>> PTBAS <16:00:40> >>>> CYCLE <16:00:42> 1 <16:00:43> 2 ErrMat 0.00390458 MaxEl 0.00105341 <16:00:44> 3 ErrMat 0.00196887 MaxEl 0.00043783 <16:00:46> 4 ErrMat 0.00161122 MaxEl -0.00068099 <16:00:47> 5 ErrMat 0.00091766 MaxEl 0.00032532 <16:00:49> 6 ErrMat 0.00004208 MaxEl -0.00001113 <16:00:49> SCF converged <16:00:50> 7 ErrMat 0.00000613 MaxEl -0.00000167 <16:00:50> >>>> TOTEN <16:00:55> >>>> POPAN <16:00:55> >>>> DEBYE <16:00:55> >>>> AMETS <16:00:56> >>>> ENGRAD <16:00:58> E-test: old,new= -5.16288, -5.16294 hartree <16:00:58> max gradient: 0.00072719 au/angstrom,radian <16:00:58> max cart. step: 0.00673405 angstrom <16:00:58> Geometry Converged Coordinates in Geometry Cycle 7 Atom X Y Z (Angstrom) 1.C -1.275571 0.692958 0.000000 2.C -1.211019 -0.742021 0.000000 3.C 0.032350 -1.415268 0.000000 4.C 1.275571 -0.692958 0.000000 5.C 1.211019 0.742021 0.000000 6.H -2.143539 -1.330958 0.000000 7.H 0.053297 -2.519077 0.000000 8.H 2.143539 1.330958 0.000000 9.C 2.571454 -1.457023 0.000000 10.C 3.824643 -0.930225 0.000000 11.H 4.012226 0.154439 0.000000 12.H 2.455524 -2.556642 0.000000 13.H 4.714822 -1.577966 0.000000 14.C -2.571454 1.457023 0.000000 15.H -2.455524 2.556642 0.000000 16.C -3.824643 0.930225 0.000000 17.H -4.012226 -0.154439 0.000000 18.H -4.714822 1.577966 0.000000 19.C -0.032350 1.415268 0.000000 20.H -0.053297 2.519077 0.000000 <16:00:58> >>>> CORORT <16:00:58> >>>> FITINT <16:01:00> >>>> CLSMAT <16:01:00> >>>> ORTHON <16:01:00> >>>> GENPT <16:01:00> Acc.Num.Int.= 4.000 <16:01:01> Block Length= 128 <16:01:02> >>>> PTBAS <16:01:03> >>>> CYCLE <16:01:04> 1 <16:01:05> 2 ErrMat 0.00186159 MaxEl 0.00049831 <16:01:07> 3 ErrMat 0.00093047 MaxEl 0.00020728 <16:01:08> 4 ErrMat 0.00076677 MaxEl -0.00032464 <16:01:10> 5 ErrMat 0.00042923 MaxEl 0.00014970 <16:01:11> 6 ErrMat 0.00002200 MaxEl -0.00000629 <16:01:12> 7 ErrMat 0.00000533 MaxEl -0.00000147 <16:01:14> 8 ErrMat 0.00000109 MaxEl 0.00000031 <16:01:14> SCF converged <16:01:15> 9 ErrMat 0.00000033 MaxEl -0.00000010 <16:01:15> >>>> COREPS <16:01:17> >>>> TOTEN <16:01:22> >>>> POPAN <16:01:22> >>>> DEBYE <16:01:22> >>>> AMETS <16:01:22> >>>> POPUL <16:01:22> Bond Energy LDA -5.63065051 a.u. <16:01:22> Bond Energy LDA -153.21779609 eV <16:01:22> + GGA-X -4.80722310 a.u. <16:01:22> + GGA-X -130.81119614 eV <16:01:22> + GGA-XC -5.16295044 a.u. <16:01:22> + GGA-XC -140.49102977 eV <16:01:22> NORMAL TERMINATION <16:01:22> END cclib-1.1/data/ADF/basicADF2007.01/dvb_ir.adfin0000664000175000017500000000210312106006175020236 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_ir.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end geometry frequencies end end input eor cclib-1.1/data/ADF/basicADF2007.01/MoOCl4-sp.adfin0000664000175000017500000000306412106006175020455 0ustar noelnoel00000000000000$ADFBIN/adf << eor > /dev/null create Mo $ADFRESOURCES/DZ/Mo.3d XC GGA Becke Perdew END end input eor mv TAPE21 Mo.t21 $ADFBIN/adf << eor > /dev/null create O $ADFRESOURCES/DZ/O XC GGA Becke Perdew END end input eor mv TAPE21 O.t21 $ADFBIN/adf << eor > /dev/null create Cl $ADFRESOURCES/DZ/Cl XC GGA Becke Perdew END end input eor mv TAPE21 Cl.t21 $ADFBIN/adf << eor > MoOCl4-sp.adfout title MoOCl4, sp bp86 with double zeta basis sets MAXMEMORYUSAGE 600MB fragments Mo Mo.t21 O O.t21 Cl Cl.t21 end charge 0 0 unrestricted atoms cartesian Mo 0.00000 0.00000 0.00000 O 0.00000 0.00000 1.69619 Cl -1.59632 -1.59159 -0.59213 Cl -1.59653 1.59164 -0.59132 Cl 1.59653 -1.59164 -0.59132 Cl 1.59632 1.59159 -0.59213 end scf :: iterations 150 :: converge 0.00000001 :: mixing 0.100000000 end ::occupation keeporbital=150 ::EPRINT :: ORBPOPER -300.0 300.0 ::END PRINT Core EPRINT ATOMPOP none BASPOP none FRAGPOP none END integration 5.0 XC GGA Becke Perdew END ::SOLVATION :: Solvent epsilon=78.8 radius=1.4 :: SurfaceType esurf :: DivisionLevel ND=4 min=0.5 Ofac=0.8 :: ChargeUpdate Method=conjugate-gradient corr :: SCF Variational :: C-Matrix POTENTIAL :: RADII :: Cu=1.72 :: Cl=1.70 :: SUBEND ::END ::geometry :: optimize :: converge E=0.0001 Grad=0.001 :: step rad=0.04 angle=8.0 :: iterations 60 :: frequencies ::end end input eor mv TAPE21 MoOCl4-sp.t21 cclib-1.1/data/ADF/basicADF2007.01/dvb_un_sp.adfin0000664000175000017500000000206712106006175020761 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_un_sp.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 1 1 unrestricted atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end end input eor cclib-1.1/data/ADF/basicADF2007.01/metadata.txt0000664000175000017500000000016112106006175020311 0ustar noelnoel00000000000000ADF v.2004.01 build 200410211341 Redhat 9 Original unoptimized cartesian coordinates from file created in molden cclib-1.1/data/ADF/basicADF2007.01/NH3.adfin0000664000175000017500000000231212106006175017363 0ustar noelnoel00000000000000$ADFBIN/adf << eor > /dev/null create N $ADFRESOURCES/TZP/N XC GGA Becke Perdew END end input eor mv TAPE21 N.t21 $ADFBIN/adf << eor > /dev/null create H $ADFRESOURCES/TZP/H XC GGA Becke Perdew END end input eor mv TAPE21 H.t21 $ADFBIN/adf << eor > NH3.adfout title NH3 MAXMEMORYUSAGE 600MB fragments N N.t21 H H.t21 end charge 0 0 restricted symmetry C(3v) TOL=0.01 atoms cartesian N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.008000 H 0.950352 0.000000 -0.336000 H -0.475176 -0.823029 -0.336000 end scf iterations 50 :: converge 0.00000001 :: mixing 0.100000000 end ::occupation keeporbital=150 ::EPRINT :: ORBPOPER -300.0 300.0 ::END integration 5.0 XC GGA Becke Perdew END ::SOLVATION :: Solvent epsilon=78.8 radius=1.4 :: SurfaceType esurf :: DivisionLevel ND=4 min=0.5 Ofac=0.8 :: ChargeUpdate Method=conjugate-gradient corr :: SCF Variational :: C-Matrix POTENTIAL :: RADII :: Cu=1.72 :: Cl=1.70 :: SUBEND ::END ::geometry :: optimize :: converge E=0.0001 Grad=0.001 :: step rad=0.04 angle=8.0 :: iterations 60 :: frequencies ::end end input eor mv TAPE21 NH3.t21 cclib-1.1/data/ADF/basicADF2007.01/dvb_sp_b.adfout0000664000175000017500000113353512106006175020767 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708271210 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ***************************** sgi_itan2_linux ******************************* ADF 2007.01 RunTime: Nov05-2007 22:08:47 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.14 System= 1.14 Elapsed= 13.09 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.72 0.00 0.09 0.00 0.02 1 INIT ................ 0.01 6.47 0.00 0.26 0.03 0.25 1 GEOMET ................ 0.03 19.42 1.11 97.68 12.36 94.37 1 INPUTA ................ 0.00 2.88 0.00 0.00 0.00 0.03 1 MAINSY ................ 0.01 4.32 0.00 0.17 0.52 3.95 1 SYMFIT ................ 0.00 0.00 0.00 0.09 0.00 0.01 1 CORORT ................ 0.00 0.72 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.00 0.72 0.00 0.00 0.01 0.07 1 FITINT ................ 0.01 5.04 0.00 0.00 0.01 0.05 1 CLSMAT ................ 0.00 0.72 0.00 0.00 0.00 0.00 1 ORTHON ................ 0.00 0.00 0.00 0.09 0.00 0.03 1 ETALOW ................ 0.00 0.72 0.00 0.00 0.00 0.00 1 GENPT ................ 0.01 7.19 0.00 0.09 0.01 0.08 1 PTBAS ................ 0.00 2.16 0.00 0.09 0.00 0.03 3 FOCKY ................ 0.01 30.22 0.00 1.03 0.03 0.71 3 FOCKTR ................ 0.00 0.00 0.00 0.00 0.00 0.01 3 FOCKNM ................ 0.00 0.72 0.00 0.00 0.00 0.00 3 SDIIS ................ 0.00 1.44 0.00 0.00 0.00 0.02 3 EMERGE ................ 0.00 2.88 0.00 0.09 0.00 0.03 1 COREPS ................ 0.00 2.88 0.00 0.09 0.00 0.04 1 POPAN ................ 0.00 2.16 0.00 0.00 0.00 0.02 1 DEBYE ................ 0.00 0.00 0.00 0.09 0.00 0.01 1 QMPOT ................ 0.01 4.32 0.00 0.09 0.03 0.21 1 EXIT PROCEDURE ......... 0.01 4.32 0.00 0.09 0.01 0.05 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <22:08:47> ADF 2007.01 RunTime: Nov05-2007 22:08:47 <22:08:47> Hydrogen (SZ) <22:08:59> RunType : CREATE <22:08:59> Net Charge: 0 (Nuclei minus Electrons) <22:08:59> Symmetry : ATOM <22:09:00> >>>> CORORT <22:09:00> >>>> FITINT <22:09:00> >>>> CLSMAT <22:09:00> >>>> ORTHON <22:09:00> >>>> GENPT <22:09:00> Acc.Num.Int.= 10.000 <22:09:00> Block Length= 34 <22:09:00> >>>> PTBAS <22:09:00> >>>> CYCLE <22:09:00> 1 <22:09:00> 2 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:00> SCF converged <22:09:00> 3 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:00> Solutions with partially occupied orbitals may not be <22:09:00> lowest in energy. You might consider lowering the <22:09:00> symmetry in the input and explicitly specifying integer <22:09:00> occupations. In that case always check that you obtain <22:09:00> an aufbau solution. <22:09:00> >>>> COREPS <22:09:00> >>>> POPAN <22:09:00> >>>> DEBYE <22:09:00> NORMAL TERMINATION <22:09:00> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708271210 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ***************************** sgi_itan2_linux ******************************* ADF 2007.01 RunTime: Nov05-2007 22:09:01 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.16 System= 0.78 Elapsed= 0.96 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.59 0.00 0.12 0.00 0.18 1 INIT ................ 0.01 5.36 0.00 0.25 0.02 2.46 1 GEOMET ................ 0.03 17.26 0.76 97.88 0.79 82.74 1 INPUTA ................ 0.00 1.79 0.00 0.00 0.00 0.40 1 MAINSY ................ 0.01 4.76 0.00 0.13 0.01 0.91 1 SYMFIT ................ 0.00 0.60 0.00 0.00 0.00 0.08 1 CORORT ................ 0.00 0.60 0.00 0.00 0.00 0.04 1 SYMORB ................ 0.00 0.59 0.00 0.00 0.00 0.18 1 FITINT ................ 0.01 3.57 0.00 0.38 0.01 0.88 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.05 1 ORTHON ................ 0.00 0.60 0.00 0.12 0.00 0.19 1 ETALOW ................ 0.00 0.60 0.00 0.00 0.00 0.09 1 GENPT ................ 0.01 7.74 0.00 0.13 0.01 1.40 1 PTBAS ................ 0.00 2.98 0.00 0.00 0.00 0.48 3 FOCKY ................ 0.02 32.74 0.00 0.25 0.02 5.79 3 FOCKTR ................ 0.00 1.19 0.00 0.00 0.00 0.17 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 0.60 0.00 0.12 0.00 0.23 3 EMERGE ................ 0.00 4.17 0.00 0.12 0.00 0.84 1 COREPS ................ 0.01 3.57 0.00 0.00 0.01 0.60 1 POPAN ................ 0.00 2.38 0.00 0.00 0.00 0.40 1 DEBYE ................ 0.00 0.00 0.00 0.13 0.00 0.10 1 QMPOT ................ 0.01 5.36 0.00 0.12 0.01 1.07 1 EXIT PROCEDURE ......... 0.00 2.98 0.00 0.25 0.01 0.69 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <22:08:47> ADF 2007.01 RunTime: Nov05-2007 22:08:47 <22:08:47> Hydrogen (SZ) <22:08:59> RunType : CREATE <22:08:59> Net Charge: 0 (Nuclei minus Electrons) <22:08:59> Symmetry : ATOM <22:09:00> >>>> CORORT <22:09:00> >>>> FITINT <22:09:00> >>>> CLSMAT <22:09:00> >>>> ORTHON <22:09:00> >>>> GENPT <22:09:00> Acc.Num.Int.= 10.000 <22:09:00> Block Length= 34 <22:09:00> >>>> PTBAS <22:09:00> >>>> CYCLE <22:09:00> 1 <22:09:00> 2 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:00> SCF converged <22:09:00> 3 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:00> Solutions with partially occupied orbitals may not be <22:09:00> lowest in energy. You might consider lowering the <22:09:00> symmetry in the input and explicitly specifying integer <22:09:00> occupations. In that case always check that you obtain <22:09:00> an aufbau solution. <22:09:00> >>>> COREPS <22:09:00> >>>> POPAN <22:09:00> >>>> DEBYE <22:09:00> NORMAL TERMINATION <22:09:00> END <22:09:01> ADF 2007.01 RunTime: Nov05-2007 22:09:01 <22:09:01> Carbon (SZ) <22:09:02> RunType : CREATE <22:09:02> Net Charge: 0 (Nuclei minus Electrons) <22:09:02> Symmetry : ATOM <22:09:02> >>>> CORORT <22:09:02> >>>> FITINT <22:09:02> >>>> CLSMAT <22:09:02> >>>> ORTHON <22:09:02> >>>> GENPT <22:09:02> Acc.Num.Int.= 10.000 <22:09:02> Block Length= 48 <22:09:02> >>>> PTBAS <22:09:02> >>>> CYCLE <22:09:02> 1 <22:09:02> 2 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:02> SCF converged <22:09:02> 3 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:02> Solutions with partially occupied orbitals may not be <22:09:02> lowest in energy. You might consider lowering the <22:09:02> symmetry in the input and explicitly specifying integer <22:09:02> occupations. In that case always check that you obtain <22:09:02> an aufbau solution. <22:09:02> >>>> COREPS <22:09:02> >>>> POPAN <22:09:02> >>>> DEBYE <22:09:02> NORMAL TERMINATION <22:09:02> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end PRINT Smat EPRINT SCF Eigvec, Err1 End Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708271210 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ***************************** sgi_itan2_linux ******************************* ADF 2007.01 RunTime: Nov05-2007 22:09:03 1,4-divinyl-benzene, SZ, BLYP =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Nov05-2007 22:09:01 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Nov05-2007 22:08:47 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2H) Irreducible Representations, including subspecies ------------------------------------------------- A.g B.g A.u B.u Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A.g === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) 0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) 0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) -0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) -0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) 0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) 0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) -0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) -0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) 0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) 0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) -0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) -0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) 0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) 0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) -0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) -0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) 0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) 0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) -0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) -0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) 0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) 0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) 0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) 0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) 0.71 1 S 19 === B.g === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) -0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) -0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) -0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) -0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) -0.71 1 P:z 9 === A.u === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) 0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) 0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) 0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) 0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) 0.71 1 P:z 9 === B.u === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) -0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) -0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) 0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) 0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) -0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) -0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) 0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) 0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) -0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) -0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) 0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) 0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) -0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) -0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) 0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) 0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) -0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) -0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) 0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) 0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) -0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) -0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) -0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) -0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) -0.71 1 S 19 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 980 1830 ====== smat column 1 2 3 4 row 1 1.00000000000000E+00 2 2.43370854175314E-01 1.00000000000000E+00 3 0.00000000000000E+00 0.00000000000000E+00 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-3.51573301580691E-06 1.39385658516760E-06 0.00000000000000E+00 0.00000000000000E+00 39 1.39385658516760E-06 -3.01460065313826E-07 0.00000000000000E+00 0.00000000000000E+00 40 0.00000000000000E+00 0.00000000000000E+00 2.18778327694631E-07 0.00000000000000E+00 41 -3.01371839454414E-10 7.33001128032933E-11 0.00000000000000E+00 4.07498250429134E-05 42 -1.42130138850804E-07 3.45691064877596E-08 0.00000000000000E+00 4.23637876271585E-02 43 -2.22763096326261E-07 5.68188202991749E-08 0.00000000000000E+00 6.62178247655603E-02 44 5.68188202991749E-08 -2.97329608779931E-09 0.00000000000000E+00 2.78348381960928E-02 45 0.00000000000000E+00 0.00000000000000E+00 1.08462629818846E-08 0.00000000000000E+00 46 -8.16014592274425E-06 4.96232554800600E-06 0.00000000000000E+00 4.19256186717696E-10 47 -8.25273288955365E-04 5.01862928021379E-04 0.00000000000000E+00 1.83227016529557E-03 48 -1.03383671629450E-03 7.09314724360001E-04 0.00000000000000E+00 -3.15396390255238E-03 49 7.09314724360001E-04 -2.98772129123981E-04 0.00000000000000E+00 5.18543027837050E-05 50 0.00000000000000E+00 0.00000000000000E+00 1.32574394773076E-04 0.00000000000000E+00 51 -5.46997538611930E-05 -3.67291361420754E-06 0.00000000000000E+00 1.17908084539073E-03 52 -2.93358519194120E-03 -1.23591386645982E-03 0.00000000000000E+00 1.25617967982471E-05 53 -2.32927571096419E-02 3.13304780734186E-02 0.00000000000000E+00 1.40435104784350E-05 54 7.90023300510621E-02 4.56798471762062E-01 0.00000000000000E+00 1.31823149982361E-07 55 -8.29336085111712E-02 -9.85173846029290E-02 0.00000000000000E+00 2.53083180040061E-07 56 3.74805509834864E-01 -2.72732235022595E-01 0.00000000000000E+00 8.28263926120752E-09 57 -3.27058920736679E-06 1.81590226860182E-06 0.00000000000000E+00 6.23920235818112E-02 58 -7.77655002513316E-07 7.69834052801073E-08 0.00000000000000E+00 5.47055508542722E-03 59 -7.24030806716040E-08 2.12663064768376E-08 0.00000000000000E+00 5.66257695008104E-03 60 -2.31844800991346E-04 2.06218405958469E-04 0.00000000000000E+00 1.44665486338690E-03 column 37 38 39 40 row 37 1.00000000000000E+00 38 0.00000000000000E+00 1.00000000000000E+00 39 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 40 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 41 4.23637876271585E-02 -6.62178247655603E-02 -2.78348381960928E-02 0.00000000000000E+00 42 3.87480767022050E-01 -3.68901205255576E-01 -1.55068599655558E-01 0.00000000000000E+00 43 3.68901205255576E-01 -2.48230967658424E-01 -2.00492913057609E-01 0.00000000000000E+00 44 1.55068599655558E-01 -2.00492913057609E-01 1.44454903074716E-01 0.00000000000000E+00 45 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.28732630622848E-01 46 1.83227016529557E-03 3.15396390255238E-03 -5.18543027837050E-05 0.00000000000000E+00 47 5.33868721506287E-02 7.19299687518871E-02 -1.18260021170957E-03 0.00000000000000E+00 48 -7.19299687518871E-02 -9.40473161372765E-02 1.86280279352183E-03 0.00000000000000E+00 49 1.18260021170957E-03 1.86280279352183E-03 1.92243767796964E-02 0.00000000000000E+00 50 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.92550031099482E-02 51 3.01554606671555E-02 5.89032356292056E-03 -3.83775480668504E-02 0.00000000000000E+00 52 5.62837870888405E-04 4.27027774360515E-04 -6.46879495848666E-04 0.00000000000000E+00 53 6.23563811620534E-04 8.57714845822086E-04 -2.29283329683431E-05 0.00000000000000E+00 54 7.68186431372423E-06 1.05975659329215E-05 -2.09674335030005E-06 0.00000000000000E+00 55 1.43441031998215E-05 1.57345621981337E-05 -1.25629136221291E-05 0.00000000000000E+00 56 5.30559204031802E-07 6.92622325254194E-07 -2.88503256430530E-07 0.00000000000000E+00 57 4.82371148349901E-01 4.84289993064806E-02 4.59322569276891E-01 0.00000000000000E+00 58 9.99972306445494E-02 -8.10708648081988E-02 -9.06737792858800E-02 0.00000000000000E+00 59 1.02585714200019E-01 -1.24367352909436E-01 7.01885047093522E-03 0.00000000000000E+00 60 3.55969918620939E-02 4.19852138477017E-02 1.77080457483938E-02 0.00000000000000E+00 column 41 42 43 44 row 41 1.00000000000000E+00 42 2.43370854175314E-01 1.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 44 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 45 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 46 9.73995077838191E-16 4.38047137300281E-05 7.50587938123491E-05 9.60014409119655E-06 47 4.38047137300281E-05 3.30947287557368E-03 4.87130036380164E-03 6.23047387637341E-04 48 -7.50587938123491E-05 -4.87130036380165E-03 -7.09477439932943E-03 -1.01162903586611E-03 49 -9.60014409119655E-06 -6.23047387637342E-04 -1.01162903586611E-03 6.85265272785406E-04 50 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 51 1.18731760941834E-03 3.03270365893341E-02 2.32927571096419E-02 -3.13304780734186E-02 52 4.63962099589011E-06 2.23826345388051E-04 2.31844800991346E-04 -2.06218405958469E-04 53 7.27578139811978E-07 3.91982194023070E-05 5.46997538611930E-05 3.67291361420753E-06 54 8.63742888156414E-09 5.52620828214693E-07 7.77655002513316E-07 -7.69834052801073E-08 55 4.36628835352029E-08 2.65313656673361E-06 3.27058920736678E-06 -1.81590226860182E-06 56 7.83091002577069E-10 5.32101109647457E-08 7.24030806716040E-08 -2.12663064768376E-08 57 5.94324123800365E-03 1.06315822977974E-01 8.29336085111712E-02 9.85173846029290E-02 58 6.30960166675596E-02 4.85196451710890E-01 -7.90023300510620E-02 -4.56798471762062E-01 59 6.30762539190317E-02 4.85117457104674E-01 -3.74805509834864E-01 2.72732235022595E-01 60 6.04770149583034E-05 2.34507243788233E-03 2.93358519194120E-03 1.23591386645982E-03 column 45 46 47 48 row 45 1.00000000000000E+00 46 0.00000000000000E+00 1.00000000000000E+00 47 0.00000000000000E+00 2.43370854175314E-01 1.00000000000000E+00 48 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 49 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 50 8.14654302609585E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 51 0.00000000000000E+00 2.62661569555406E-04 8.53661011300640E-03 -6.92058428383130E-03 52 0.00000000000000E+00 8.73069015228196E-05 3.25326449218206E-03 9.57345147026287E-05 53 0.00000000000000E+00 5.27208637160710E-03 9.72893471018872E-02 1.18464110091433E-01 54 0.00000000000000E+00 4.31663841524631E-05 1.73235773541007E-03 2.25313288708183E-03 55 0.00000000000000E+00 1.50616154333633E-05 6.64928698574561E-04 4.85414353013892E-04 56 0.00000000000000E+00 1.72798177190373E-06 8.87558905905688E-05 1.04619324426753E-04 57 0.00000000000000E+00 1.64239828724330E-03 3.94232054817574E-02 -4.54788348006273E-02 58 0.00000000000000E+00 3.91576948666294E-05 1.58658143028472E-03 -2.01271163300097E-03 59 0.00000000000000E+00 1.51131985313842E-05 6.67017087785045E-04 -9.16737730515568E-04 60 0.00000000000000E+00 6.26337157882964E-02 4.83343759325524E-01 -8.77996166834773E-03 column 49 50 51 52 row 49 1.00000000000000E+00 50 0.00000000000000E+00 1.00000000000000E+00 51 -9.00242179935328E-03 0.00000000000000E+00 1.00000000000000E+00 52 -4.39604556086368E-03 0.00000000000000E+00 5.24874754550415E-02 1.00000000000000E+00 53 -4.58935734320884E-03 0.00000000000000E+00 4.35123030218392E-04 1.61510427149470E-03 54 -7.02382563446968E-04 0.00000000000000E+00 3.20795042208846E-05 7.42360426434596E-04 55 -7.74970826669032E-04 0.00000000000000E+00 7.68526265457668E-04 6.17246423298636E-02 56 -6.59660588009024E-05 0.00000000000000E+00 1.07156513166634E-05 7.74639904279055E-04 57 2.14217246642058E-02 0.00000000000000E+00 4.07889795172517E-03 1.26199877209485E-04 58 -7.93834725044964E-04 0.00000000000000E+00 8.54521355264971E-02 8.58862402095191E-04 59 3.18554549350922E-05 0.00000000000000E+00 4.21834108657455E-03 3.52522591849132E-05 60 4.62375988033266E-01 0.00000000000000E+00 1.61510427149470E-03 4.41220353209034E-04 column 53 54 55 56 row 53 1.00000000000000E+00 54 8.54521355264971E-02 1.00000000000000E+00 55 4.07889795172517E-03 1.72615456061760E-02 1.00000000000000E+00 56 4.21834108657455E-03 1.47422420496588E-01 5.57638179963995E-02 1.00000000000000E+00 57 7.68526265457668E-04 9.93005693524850E-06 6.68247178222953E-06 5.50203294805243E-07 58 3.20795042208846E-05 9.27157772566100E-07 9.93005693524850E-06 1.65368153550691E-07 59 1.07156513166634E-05 1.65368153550691E-07 5.50203294805243E-07 1.55938708495679E-08 60 5.24874754550415E-02 8.58862402095191E-04 1.26199877209485E-04 3.52522591849132E-05 column 57 58 59 60 row 57 1.00000000000000E+00 58 1.72615456061760E-02 1.00000000000000E+00 59 5.57638179963995E-02 1.47422420496588E-01 1.00000000000000E+00 60 6.17246423298636E-02 7.42360426434596E-04 7.74639904279055E-04 1.00000000000000E+00 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13148 Points in the Outer Region 3020 ---------------------------------------------------- Total 18178 Sum of Weights 71933.260558 Total nr. of points: 18178 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 126 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7173) ( 2.00 -0.6430) ( 2.00 -0.5182) ( 2.00 -0.4892) ( 2.00 -0.4461) ( 2.00 -0.3979) ( 2.00 -0.3450) ( 2.00 -0.2985) ( 2.00 -0.2423) ( 2.00 -0.2368) ( 0.00 0.2791) ( 0.00 0.3228) ( 0.00 0.3460) ( 0.00 0.3713) ( 0.00 0.4059) ( 0.00 0.4538) ( 0.00 0.5009) ( 0.00 0.5561) ( 0.00 0.5930) ( 0.00 0.6843) B.g :1...5 ( 2.00 -0.2201) ( 2.00 -0.1604) ( 2.00 -0.1245) ( 0.00 0.0638) ( 0.00 0.2144) A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.1342) B.u :6...25 ( 2.00 -0.6708) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.4683) ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3407) ( 2.00 -0.3181) ( 2.00 -0.2975) ( 2.00 -0.2623) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3485) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4691) ( 0.00 0.5174) ( 0.00 0.5426) ( 0.00 0.6213) ( 0.00 0.7013) CYCLE 2 SCF test: [PF] Norm= 0.1298635343 Max.El.= -0.0346960350 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.56E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7202) ( 2.00 -0.6413) ( 2.00 -0.5197) ( 2.00 -0.4915) ( 2.00 -0.4472) ( 2.00 -0.3983) ( 2.00 -0.3431) ( 2.00 -0.2978) ( 2.00 -0.2450) ( 2.00 -0.2397) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2213) ( 2.00 -0.1615) ( 2.00 -0.1247) ( 0.00 0.0647) A.u :1...3 ( 2.00 -0.2732) ( 2.00 -0.1761) ( 0.00 0.0047) B.u :6...16 ( 2.00 -0.6719) ( 2.00 -0.6214) ( 2.00 -0.5927) ( 2.00 -0.4687) ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3415) ( 2.00 -0.3197) ( 2.00 -0.2986) ( 2.00 -0.2637) ( 0.00 0.2862) CYCLE 3 SCF test: [PF] Norm= 0.0727373525 Max.El.= 0.0157335361 (ij= 1, 3, Symm. 1, Spin 1) d-Pmat mean: 0.54E-02 imax= 30: -0.25E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7194) ( 2.00 -0.6363) ( 2.00 -0.5206) ( 2.00 -0.4920) ( 2.00 -0.4474) ( 2.00 -0.3966) ( 2.00 -0.3411) ( 2.00 -0.2974) ( 2.00 -0.2462) ( 2.00 -0.2414) ( 0.00 0.2776) B.g :1...4 ( 2.00 -0.2171) ( 2.00 -0.1589) ( 2.00 -0.1229) ( 0.00 0.0673) A.u :1...3 ( 2.00 -0.2702) ( 2.00 -0.1705) ( 0.00 0.0048) B.u :6...16 ( 2.00 -0.6691) ( 2.00 -0.6208) ( 2.00 -0.5917) ( 2.00 -0.4691) ( 2.00 -0.3800) ( 2.00 -0.3565) ( 2.00 -0.3419) ( 2.00 -0.3201) ( 2.00 -0.2974) ( 2.00 -0.2642) ( 0.00 0.2876) CYCLE 4 SCF test: [PF] Norm= 0.0583885375 Max.El.= -0.0265159271 (ij= 4, 6, Symm. 3, Spin 1) d-Pmat mean: 0.69E-02 imax= 45: -0.39E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7190) ( 2.00 -0.6372) ( 2.00 -0.5203) ( 2.00 -0.4919) ( 2.00 -0.4474) ( 2.00 -0.3971) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2174) ( 2.00 -0.1598) ( 2.00 -0.1212) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2699) ( 2.00 -0.1715) ( 0.00 0.0064) B.u :6...16 ( 2.00 -0.6696) ( 2.00 -0.6216) ( 2.00 -0.5904) ( 2.00 -0.4693) ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3407) ( 2.00 -0.3209) ( 2.00 -0.2976) ( 2.00 -0.2643) ( 0.00 0.2870) CYCLE 5 SCF test: [PF] Norm= 0.0296736344 Max.El.= -0.0064268174 (ij= 1, 4, Symm. 3, Spin 1) d-Pmat mean: 0.29E-02 imax= 20: 0.11E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7196) ( 2.00 -0.6371) ( 2.00 -0.5206) ( 2.00 -0.4921) ( 2.00 -0.4473) ( 2.00 -0.3971) ( 2.00 -0.3409) ( 2.00 -0.2973) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2705) ( 2.00 -0.1713) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6209) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3565) ( 2.00 -0.3414) ( 2.00 -0.3203) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2870) CYCLE 6 SCF test: [PF] Norm= 0.0037882191 Max.El.= 0.0009041500 (ij= 12, 23, Symm. 4, Spin 1) d-Pmat mean: 0.38E-03 imax= 50: 0.10E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 7 SCF test: [PF] Norm= 0.0002706186 Max.El.= 0.0000833147 (ij= 4, 6, Symm. 2, Spin 1) d-Pmat mean: 0.32E-04 imax= 45: 0.14E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 8 SCF test: [PF] Norm= 0.0001064436 Max.El.= 0.0000363041 (ij= 2, 4, Symm. 3, Spin 1) d-Pmat mean: 0.10E-04 imax= 25: -0.55E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 9 SCF test: [PF] Norm= 0.0000298193 Max.El.= -0.0000088036 (ij= 2, 4, Symm. 2, Spin 1) d-Pmat mean: 0.33E-05 imax= 25: 0.12E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 10 SCF test: [PF] Norm= 0.0000022531 Max.El.= 0.0000006556 (ij= 12, 23, Symm. 4, Spin 1) d-Pmat mean: 0.29E-06 imax= 60: -0.10E-05 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) SCF CONVERGED CYCLE 11 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000007099 Max.El.= 0.0000002389 (ij= 4, 6, Symm. 3, Spin 1) === A.g === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 -7.02076701743860E-01 -7.02076701743860E-01 -2.19700226281071E-02 -2.19700226281071E-02 2 -1.95791340482435E-02 -1.95791340482435E-02 3.33166899143457E-03 3.33166899143457E-03 3 -5.79321666050295E-03 -5.79321666050295E-03 1.52002279861024E-03 1.52002279861024E-03 4 -2.10646371662434E-02 -2.10646371662434E-02 5.61726413012792E-03 5.61726413012792E-03 5 1.31146628518293E-04 1.31146628518293E-04 2.51424185742082E-05 2.51424185742082E-05 6 -1.02882713013334E-01 -1.02882713013334E-01 2.75073658624005E-01 2.75073658624005E-01 7 4.45772919101554E-03 4.45772919101554E-03 -1.51671163601948E-02 -1.51671163601948E-02 8 6.91168970824895E-02 6.91168970824895E-02 -2.11972374810932E-01 -2.11972374810932E-01 9 5.00581688847785E-02 5.00581688847785E-02 -1.55912010458579E-01 -1.55912010458579E-01 10 5.54682617446197E-02 5.54682617446197E-02 -1.72329301404261E-01 -1.72329301404261E-01 11 -3.09925832215466E-02 -3.09925832215466E-02 1.07669287525414E-01 1.07669287525414E-01 12 -2.13954047711443E-02 -2.13954047711443E-02 7.52932199963982E-02 7.52932199963982E-02 13 -2.37271269483414E-02 -2.37271269483414E-02 9.08941671145606E-02 9.08941671145606E-02 14 3.43396269157931E-03 3.43396269157931E-03 -2.48926560713485E-02 -2.48926560713485E-02 15 -5.85186923463993E-03 -5.85186923463993E-03 2.97999565371386E-02 2.97999565371386E-02 16 6.86964747545054E-02 6.86964747545054E-02 -4.33441392722431E-01 -4.33441392722431E-01 17 -2.75415604215184E-02 -2.75415604215184E-02 1.77684985421587E-01 1.77684985421587E-01 18 6.42073932472581E-02 6.42073932472581E-02 -4.14482985394273E-01 -4.14482985394273E-01 19 1.12078822185524E-01 1.12078822185524E-01 -7.21873382415960E-01 -7.21873382415960E-01 20 -2.80055615250674E-02 -2.80055615250674E-02 1.87453309230728E-01 1.87453309230728E-01 21 -4.99219551604614E-02 -4.99219551604614E-02 3.65008033888806E-01 3.65008033888806E-01 22 2.36679008305858E-04 2.36679008305858E-04 -1.01558253912382E-02 -1.01558253912382E-02 23 -1.31201917474836E-02 -1.31201917474836E-02 8.35362894661878E-02 8.35362894661878E-02 24 1.66808369422025E-02 1.66808369422025E-02 -1.18858861408493E-01 -1.18858861408493E-01 25 4.53634961695747E-03 4.53634961695747E-03 -3.52631739362899E-02 -3.52631739362899E-02 column 5 6 7 8 row 1 -4.66801764627902E-04 1.32368242036206E-04 4.66801764627902E-04 -1.32368242036206E-04 2 -2.85622846245679E-03 1.54097778252175E-03 2.85622846245679E-03 -1.54097778252175E-03 3 -1.34920901874019E-03 -3.78993605938967E-03 1.34920901874019E-03 3.78993605938967E-03 4 2.54163223910494E-03 -1.72930181796135E-04 -2.54163223910494E-03 1.72930181796135E-04 5 -5.27927309395471E-05 -1.07723096681206E-04 5.27927309395471E-05 1.07723096681206E-04 6 3.55595840945782E-02 -1.79065294448354E-02 -3.55595840945782E-02 1.79065294448354E-02 7 8.72873076106317E-02 -4.16484479653093E-02 -8.72873076106317E-02 4.16484479653093E-02 8 3.31014665816807E-02 -1.31268642227503E-01 -3.31014665816807E-02 1.31268642227503E-01 9 1.18440960719943E-01 1.55558746941426E-01 -1.18440960719943E-01 -1.55558746941426E-01 10 -1.37000138302847E-01 2.70723136393867E-02 1.37000138302847E-01 -2.70723136393867E-02 11 -1.14659467943308E-01 9.11900587313317E-02 1.14659467943308E-01 -9.11900587313317E-02 12 -3.64822806659340E-03 2.29989351025697E-02 3.64822806659340E-03 -2.29989351025697E-02 13 -3.26777732932066E-02 -8.17892701532759E-02 3.26777732932066E-02 8.17892701532759E-02 14 2.88648842805110E-01 -3.72404347705039E-03 -2.88648842805110E-01 3.72404347705039E-03 15 4.61536860857706E-02 3.11418978148661E-01 -4.61536860857706E-02 -3.11418978148661E-01 16 2.31000340993717E-01 -1.78644923959680E-01 -2.31000340993717E-01 1.78644923959680E-01 17 1.42044438302778E-01 9.57771173615192E-02 -1.42044438302778E-01 -9.57771173615192E-02 18 2.11908786482726E-01 2.32486762663815E-01 -2.11908786482726E-01 -2.32486762663815E-01 19 -1.02994743224786E-01 1.07792419130468E-02 1.02994743224786E-01 -1.07792419130468E-02 20 1.44571261550038E-01 2.92220204810100E-01 -1.44571261550038E-01 -2.92220204810100E-01 21 5.32647756783753E-01 -3.19540445136798E-01 -5.32647756783753E-01 3.19540445136798E-01 22 3.28026590120213E-02 1.82825958391676E-01 -3.28026590120213E-02 -1.82825958391676E-01 23 -2.47127041883855E-01 2.20372569908084E-01 2.47127041883855E-01 -2.20372569908084E-01 24 4.24580145873940E-01 -2.40568937714547E-02 -4.24580145873940E-01 2.40568937714547E-02 25 -2.66921272300864E-01 -6.40567915934608E-01 2.66921272300864E-01 6.40567915934608E-01 column 9 10 11 12 row 1 1.45665189749484E-02 1.45665189749484E-02 4.92138876892869E-03 4.92138876892869E-03 2 5.77526364807109E-03 5.77526364807109E-03 1.82204008936280E-04 1.82204008936280E-04 3 -6.09340631592140E-01 -6.09340631592140E-01 -2.13454971610643E-02 -2.13454971610643E-02 4 -3.49623970325901E-01 -3.49623970325901E-01 -6.63069218317098E-03 -6.63069218317098E-03 5 5.22917851364813E-04 5.22917851364813E-04 -6.04365690848413E-05 -6.04365690848413E-05 6 -9.32298252801324E-02 -9.32298252801324E-02 2.46684928258073E-01 2.46684928258073E-01 7 -4.10478531676275E-02 -4.10478531676275E-02 1.13327147151490E-01 1.13327147151490E-01 8 -7.68729449361364E-02 -7.68729449361364E-02 2.29804940917762E-01 2.29804940917762E-01 9 5.85804627628773E-02 5.85804627628773E-02 -1.82506736343448E-01 -1.82506736343448E-01 10 -5.01410474336321E-02 -5.01410474336321E-02 1.67179973218421E-01 1.67179973218421E-01 11 1.89288989909821E-02 1.89288989909821E-02 -5.63211112211843E-02 -5.63211112211843E-02 12 -1.65193753967602E-02 -1.65193753967602E-02 6.67706562297892E-02 6.67706562297892E-02 13 7.51933363204079E-03 7.51933363204079E-03 -2.57830837426831E-02 -2.57830837426831E-02 14 8.19135230623022E-03 8.19135230623022E-03 -2.44564607931991E-02 -2.44564607931991E-02 15 9.31925733104520E-03 9.31925733104520E-03 -2.96207249343646E-02 -2.96207249343646E-02 16 4.06338923421099E-02 4.06338923421099E-02 -2.67812198386128E-01 -2.67812198386128E-01 17 1.13293029256148E-02 1.13293029256148E-02 -8.24106745329815E-02 -8.24106745329815E-02 18 -1.09928697160322E-01 -1.09928697160322E-01 7.18603534751265E-01 7.18603534751265E-01 19 -4.43297233207865E-02 -4.43297233207865E-02 2.95508500588388E-01 2.95508500588388E-01 20 -8.46219962983802E-02 -8.46219962983802E-02 5.75911272712635E-01 5.75911272712635E-01 21 3.71650749494688E-02 3.71650749494688E-02 -2.59169236979486E-01 -2.59169236979486E-01 22 6.27115641964331E-03 6.27115641964331E-03 -3.75774197598866E-02 -3.75774197598866E-02 23 2.95692439413113E-02 2.95692439413113E-02 -2.18576337662891E-01 -2.18576337662891E-01 24 1.21608760241832E-02 1.21608760241832E-02 -9.79849624486574E-02 -9.79849624486574E-02 25 5.50129923200126E-03 5.50129923200126E-03 -3.87368199996490E-02 -3.87368199996490E-02 column 13 14 15 16 row 1 -2.70450170408109E-04 3.39908851981664E-03 2.70450170408109E-04 -3.39908851981664E-03 2 1.22198097100823E-04 1.28052604831617E-04 -1.22198097100823E-04 -1.28052604831617E-04 3 -1.99218012401047E-03 7.41374079005114E-04 1.99218012401047E-03 -7.41374079005114E-04 4 2.42129247352861E-03 -1.41529974423323E-03 -2.42129247352861E-03 1.41529974423323E-03 5 5.81305374275005E-05 -3.90843533796999E-05 -5.81305374275005E-05 3.90843533796999E-05 6 4.33511103802013E-02 3.17272910191139E-02 -4.33511103802013E-02 -3.17272910191139E-02 7 4.43776353696680E-02 -1.38112006273547E-02 -4.43776353696680E-02 1.38112006273547E-02 8 1.40232429725364E-03 -7.21439978206111E-02 -1.40232429725364E-03 7.21439978206111E-02 9 1.32886518723829E-01 -1.31048906781047E-01 -1.32886518723829E-01 1.31048906781047E-01 10 -9.83963247312377E-02 -1.80679351117100E-01 9.83963247312377E-02 1.80679351117100E-01 11 -1.61680954333467E-01 -3.85717547348772E-02 1.61680954333467E-01 3.85717547348772E-02 12 -1.42440608200851E-01 7.50515685045349E-03 1.42440608200851E-01 -7.50515685045349E-03 13 -1.08412554996003E-01 1.00596259451625E-01 1.08412554996003E-01 -1.00596259451625E-01 14 -2.42337390083421E-01 4.04441309681770E-02 2.42337390083421E-01 -4.04441309681770E-02 15 -2.85731248083511E-02 -2.93125170975930E-01 2.85731248083511E-02 2.93125170975930E-01 16 1.74020519156619E-01 1.64186102913733E-01 -1.74020519156619E-01 -1.64186102913733E-01 17 2.65052999904513E-01 7.01058834141714E-02 -2.65052999904513E-01 -7.01058834141714E-02 18 8.93119049494650E-03 7.42338697682658E-02 -8.93119049494650E-03 -7.42338697682658E-02 19 -1.56063841661744E-01 3.15372370359932E-01 1.56063841661744E-01 -3.15372370359932E-01 20 1.24808695713614E-01 -1.59211736602768E-01 -1.24808695713614E-01 1.59211736602768E-01 21 -1.57528320256890E-01 -2.89877224120679E-01 1.57528320256890E-01 2.89877224120679E-01 22 5.12550950143591E-01 3.75759487524031E-01 -5.12550950143591E-01 -3.75759487524031E-01 23 -2.82911360301448E-01 2.55443102711484E-01 2.82911360301448E-01 -2.55443102711484E-01 24 -4.19608231977031E-01 9.54989774249117E-02 4.19608231977031E-01 -9.54989774249117E-02 25 2.46149470707838E-01 -5.43380721551443E-01 -2.46149470707838E-01 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-1.68293685460801E-01 column 49 50 row 1 -1.85953757413676E-05 -1.85953757413676E-05 2 -7.63616256619290E-05 -7.63616256619290E-05 3 3.10558297406845E-06 3.10558297406845E-06 4 1.29451735401053E-05 1.29451735401053E-05 5 -4.89947171608795E-03 -4.89947171608795E-03 6 1.05257904324893E-02 1.05257904324893E-02 7 -7.53381187080939E-02 -7.53381187080939E-02 8 1.01977867895293E-01 1.01977867895293E-01 9 6.44804805355099E-02 6.44804805355099E-02 10 -9.55649188074756E-02 -9.55649188074756E-02 11 -2.67137952593966E-02 -2.67137952593966E-02 12 2.63799271403225E-01 2.63799271403225E-01 13 1.41873060483511E-01 1.41873060483511E-01 14 -1.45274572048640E-01 -1.45274572048640E-01 15 6.83560335318002E-02 6.83560335318002E-02 16 3.45879628650501E-01 3.45879628650501E-01 17 -2.62958140907535E-01 -2.62958140907535E-01 18 -2.43409062555950E-01 -2.43409062555950E-01 19 2.06611714960724E-01 2.06611714960724E-01 20 5.31115872082182E-01 5.31115872082182E-01 21 2.39938908516048E-01 2.39938908516048E-01 22 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2.47735998848379E-01 -2.47735998848379E-01 -5.18153300203417E-01 5.18153300203417E-01 5 -4.57622199817857E-01 4.57622199817857E-01 -2.91477549024806E-01 2.91477549024806E-01 column 9 10 row 1 -2.56854186909793E-01 2.56854186909793E-01 2 1.14938494021792E-02 -1.14938494021792E-02 3 4.14418479809724E-01 -4.14418479809724E-01 4 5.15663728556364E-01 -5.15663728556364E-01 5 1.55348462963517E-01 -1.55348462963517E-01 === A.u === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 -3.41670865516591E-01 -3.41670865516591E-01 -2.96818291945368E-01 -2.96818291945368E-01 2 -7.56056189727383E-03 -7.56056189727383E-03 -1.83155857354687E-01 -1.83155857354687E-01 3 4.30277128733545E-01 4.30277128733545E-01 -2.73594453205655E-01 -2.73594453205655E-01 4 -3.36560465788882E-02 -3.36560465788882E-02 -5.50188008456136E-01 -5.50188008456136E-01 5 5.01847493262554E-01 5.01847493262554E-01 -2.01212469575616E-01 -2.01212469575616E-01 column 5 6 7 8 row 1 -2.97356962901448E-01 -2.97356962901448E-01 -1.78249273178690E-01 -1.78249273178690E-01 2 -1.86948429266105E-01 -1.86948429266105E-01 4.14765090717506E-01 4.14765090717506E-01 3 -2.25683678054102E-01 -2.25683678054102E-01 2.54874707143343E-01 2.54874707143343E-01 4 5.81063213598968E-01 5.81063213598968E-01 5.12261314558606E-03 5.12261314558606E-03 5 -1.65907242405414E-01 -1.65907242405414E-01 -5.25195617321806E-01 -5.25195617321806E-01 column 9 10 row 1 -8.99495981736974E-02 -8.99495981736974E-02 2 4.13772416350370E-01 4.13772416350370E-01 3 -4.62355164299990E-01 -4.62355164299990E-01 4 1.21954383763752E-02 1.21954383763752E-02 5 3.66975208807349E-01 3.66975208807349E-01 === B.u === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 7.02048834154268E-01 -7.02048834154268E-01 2.21975570648007E-02 -2.21975570648007E-02 2 1.93926625907935E-02 -1.93926625907935E-02 -3.33226706275153E-03 3.33226706275153E-03 3 2.11334461878769E-02 -2.11334461878769E-02 -5.84880295464217E-03 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-4.87150473584361E-02 5.98539861799144E-01 24 6.38104229748844E-01 1.78680289973632E-01 6.38104229748844E-01 1.78680289973632E-01 25 -7.57279333602030E-02 -2.17562940921667E-01 -7.57279333602030E-02 -2.17562940921667E-01 column 41 42 43 44 row 1 1.04955913269993E-04 -1.04955913269993E-04 -1.12418394946784E-04 1.12418394946784E-04 2 -6.38216505319268E-05 6.38216505319268E-05 -1.74862369946092E-05 1.74862369946092E-05 3 -4.28711729368282E-03 4.28711729368282E-03 2.32615207080317E-03 -2.32615207080317E-03 4 2.27591325259992E-03 -2.27591325259992E-03 4.24409120979059E-03 -4.24409120979059E-03 5 -6.71085531145279E-05 6.71085531145279E-05 -1.06556198218199E-05 1.06556198218199E-05 6 2.98436507267704E-02 -2.98436507267704E-02 -2.65071074244556E-02 2.65071074244556E-02 7 9.06474746286585E-02 -9.06474746286585E-02 9.81206593098550E-02 -9.81206593098550E-02 8 -5.31303815297691E-02 5.31303815297691E-02 3.34088885869608E-02 -3.34088885869608E-02 9 5.70224199405948E-02 -5.70224199405948E-02 -5.31589160316917E-02 5.31589160316917E-02 10 -7.65896981530407E-02 7.65896981530407E-02 1.16772886342055E-01 -1.16772886342055E-01 11 2.32354185033617E-01 -2.32354185033617E-01 -2.17497333724105E-01 2.17497333724105E-01 12 1.21232279670249E-01 -1.21232279670249E-01 -2.60558206293542E-02 2.60558206293542E-02 13 2.18545185095285E-01 -2.18545185095285E-01 2.54567500553662E-01 -2.54567500553662E-01 14 4.70691589756109E-02 -4.70691589756109E-02 5.96703516788367E-04 -5.96703516788367E-04 15 5.39900302939908E-02 -5.39900302939908E-02 -4.99120768048317E-02 4.99120768048317E-02 16 2.65414168619524E-01 -2.65414168619524E-01 3.05638814545005E-01 -3.05638814545005E-01 17 3.49236512444297E-01 -3.49236512444297E-01 1.50369600211921E-01 -1.50369600211921E-01 18 4.20206541066016E-01 -4.20206541066016E-01 -3.64982204189417E-01 3.64982204189417E-01 19 -8.74892512514016E-02 8.74892512514016E-02 -5.62048019743473E-01 5.62048019743473E-01 20 4.31808670419844E-01 -4.31808670419844E-01 -4.30810249740428E-02 4.30810249740428E-02 21 -2.42734253694512E-01 2.42734253694512E-01 -3.15071943103602E-01 3.15071943103602E-01 22 -2.53921032506284E-01 2.53921032506284E-01 9.05619591218432E-02 -9.05619591218432E-02 23 1.89186099491772E-02 -1.89186099491772E-02 -1.46291101032553E-01 1.46291101032553E-01 24 1.11021909960678E-01 -1.11021909960678E-01 1.28236570493040E-02 -1.28236570493040E-02 25 2.88957743501512E-01 -2.88957743501512E-01 -2.81851905960044E-01 2.81851905960044E-01 column 45 46 47 48 row 1 1.15109650908291E-04 -1.15109650908291E-04 -1.39197906020530E-04 1.39197906020530E-04 2 -5.46730785109694E-05 5.46730785109694E-05 4.91799649454727E-03 -4.91799649454727E-03 3 -9.84393939531642E-05 9.84393939531642E-05 7.95841766335462E-05 -7.95841766335462E-05 4 4.42412620003761E-05 -4.42412620003761E-05 7.88797583228838E-05 -7.88797583228838E-05 5 -4.87975206677366E-03 4.87975206677366E-03 -1.86116823311906E-05 1.86116823311906E-05 6 -4.75543834343712E-02 4.75543834343712E-02 -6.68175671403247E-02 6.68175671403247E-02 7 -1.40716379714331E-02 1.40716379714331E-02 9.54590194363330E-03 -9.54590194363330E-03 8 -7.98636362823118E-02 7.98636362823118E-02 -3.73027281929778E-02 3.73027281929778E-02 9 -1.59370021537840E-01 1.59370021537840E-01 1.70199768538321E-01 -1.70199768538321E-01 10 -7.99489837870519E-02 7.99489837870519E-02 1.60556750670900E-01 -1.60556750670900E-01 11 2.41348930709253E-02 -2.41348930709253E-02 -1.63649219645826E-02 1.63649219645826E-02 12 -2.19954478618348E-01 2.19954478618348E-01 -1.69731736845160E-02 1.69731736845160E-02 13 5.26664466742337E-02 -5.26664466742337E-02 -1.61278701397571E-02 1.61278701397571E-02 14 -4.78863613981875E-02 4.78863613981875E-02 -1.40806530483636E-01 1.40806530483636E-01 15 2.28329866826589E-01 -2.28329866826589E-01 2.59919882137854E-01 -2.59919882137854E-01 16 -3.09271282935365E-01 3.09271282935365E-01 4.11674383414852E-01 -4.11674383414852E-01 17 1.85031189368266E-02 -1.85031189368266E-02 2.18777680010136E-01 -2.18777680010136E-01 18 -3.92737666861718E-01 3.92737666861718E-01 -1.61690187472298E-01 1.61690187472298E-01 19 1.47744623348793E-02 -1.47744623348793E-02 4.41583844496248E-01 -4.41583844496248E-01 20 5.66170794205206E-01 -5.66170794205206E-01 -2.96362481430286E-01 2.96362481430286E-01 21 5.07915866057259E-02 -5.07915866057259E-02 1.25539315763979E-01 -1.25539315763979E-01 22 -1.97555795249776E-01 1.97555795249776E-01 -2.24398155061285E-01 2.24398155061285E-01 23 -3.80039426926205E-01 3.80039426926205E-01 -3.64542803698262E-01 3.64542803698262E-01 24 -1.09780101788023E-02 1.09780101788023E-02 1.94612151338278E-01 -1.94612151338278E-01 25 1.45378921873140E-01 -1.45378921873140E-01 5.02406904811628E-02 -5.02406904811628E-02 column 49 50 row 1 -1.76684951127895E-05 1.76684951127895E-05 2 -7.61367300299073E-05 7.61367300299073E-05 3 9.69617104135270E-06 -9.69617104135270E-06 4 -3.25414850223536E-06 3.25414850223536E-06 5 -4.89943569105814E-03 4.89943569105814E-03 6 -4.33310519059088E-02 4.33310519059088E-02 7 -8.71953394826058E-03 8.71953394826058E-03 8 -9.18073115949355E-02 9.18073115949355E-02 9 -1.25444570244101E-01 1.25444570244101E-01 10 1.69218458678982E-01 -1.69218458678982E-01 11 1.25596575763172E-01 -1.25596575763172E-01 12 8.16163049565257E-02 -8.16163049565257E-02 13 -1.94676581187102E-02 1.94676581187102E-02 14 -1.58642227300167E-01 1.58642227300167E-01 15 -2.08759771727534E-01 2.08759771727534E-01 16 2.90107243605092E-01 -2.90107243605092E-01 17 -2.89369747919043E-01 2.89369747919043E-01 18 -2.98632612440197E-01 2.98632612440197E-01 19 3.94057522681128E-01 -3.94057522681128E-01 20 2.89999957998100E-01 -2.89999957998100E-01 21 -3.65625104177043E-01 3.65625104177043E-01 22 -4.45513332836697E-03 4.45513332836697E-03 23 3.53203429528692E-01 -3.53203429528692E-01 24 -1.11243924570390E-01 1.11243924570390E-01 25 -6.92526736784408E-02 6.92526736784408E-02 Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 2.000 -0.71993255211939E+00 -19.590 3.15E-06 7 2.000 -0.63692418317353E+00 -17.332 2.15E-06 8 2.000 -0.52067985839167E+00 -14.168 2.26E-06 9 2.000 -0.49239230100884E+00 -13.399 2.26E-06 10 2.000 -0.44751591939386E+00 -12.178 1.84E-06 11 2.000 -0.39712828697896E+00 -10.806 1.88E-06 12 2.000 -0.34071101335189E+00 -9.271 1.28E-06 13 2.000 -0.29724325989792E+00 -8.088 1.21E-06 14 2.000 -0.24697729249654E+00 -6.721 2.48E-06 15 2.000 -0.24199255700272E+00 -6.585 2.20E-06 16 0.000 0.27678369280222E+00 7.532 17 0.000 0.32347267469413E+00 8.802 18 0.000 0.34325833312569E+00 9.341 19 0.000 0.36573015933747E+00 9.952 20 0.000 0.40394161143972E+00 10.992 21 0.000 0.44818744420757E+00 12.196 22 0.000 0.49828651777506E+00 13.559 23 0.000 0.55455099669581E+00 15.090 24 0.000 0.59126860184217E+00 16.089 25 0.000 0.67685256688901E+00 18.418 B.g 1 2.000 -0.21808710818906E+00 -5.934 2.81E-06 2 2.000 -0.15943104569649E+00 -4.338 2.89E-06 3 2.000 -0.12219313848861E+00 -3.325 2.46E-06 4 0.000 0.66721625941776E-01 1.816 5 0.000 0.20840485477077E+00 5.671 A.u 1 2.000 -0.27078787915427E+00 -7.369 2.98E-06 2 2.000 -0.17103889160738E+00 -4.654 2.33E-06 3 0.000 0.54764483195204E-02 0.149 4 0.000 0.52135897160840E-01 1.419 5 0.000 0.13118724631639E+00 3.570 B.u 6 2.000 -0.67018944734208E+00 -18.237 2.71E-06 7 2.000 -0.62140136917318E+00 -16.909 2.67E-06 8 2.000 -0.59122139622259E+00 -16.088 2.18E-06 9 2.000 -0.46931830581656E+00 -12.771 1.82E-06 10 2.000 -0.38055348741927E+00 -10.355 1.93E-06 11 2.000 -0.35667559667593E+00 -9.706 1.52E-06 12 2.000 -0.34145994121314E+00 -9.292 1.73E-06 13 2.000 -0.32069461029212E+00 -8.727 2.02E-06 14 2.000 -0.29788906236199E+00 -8.106 2.54E-06 15 2.000 -0.26465755802073E+00 -7.202 1.66E-06 16 0.000 0.28696121249476E+00 7.809 17 0.000 0.31680461276735E+00 8.621 18 0.000 0.34575696812758E+00 9.409 19 0.000 0.36404789451501E+00 9.906 20 0.000 0.38331000131373E+00 10.430 21 0.000 0.46492127318906E+00 12.651 22 0.000 0.51308989024776E+00 13.962 23 0.000 0.54100926894968E+00 14.722 24 0.000 0.62005300458659E+00 16.873 25 0.000 0.69157762869431E+00 18.819 HOMO : 3 B.g -0.12219313848861E+00 LUMO : 3 A.u 0.54764483195204E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B.u 1 2.00 -0.99078002415592E+01 -269.6050 A.g 1 2.00 -0.99077735553179E+01 -269.6042 B.u 2 2.00 -0.98962969175594E+01 -269.2919 A.g 2 2.00 -0.98962962216162E+01 -269.2919 B.u 3 2.00 -0.98952656903448E+01 -269.2639 A.g 3 2.00 -0.98952562589259E+01 -269.2636 B.u 4 2.00 -0.98947142197696E+01 -269.2489 A.g 4 2.00 -0.98946532312819E+01 -269.2472 B.u 5 2.00 -0.98814451043360E+01 -268.8878 A.g 5 2.00 -0.98814450951504E+01 -268.8878 A.g 6 2.00 -0.71993255211939E+00 -19.5904 B.u 6 2.00 -0.67018944734208E+00 -18.2368 A.g 7 2.00 -0.63692418317353E+00 -17.3316 B.u 7 2.00 -0.62140136917318E+00 -16.9092 B.u 8 2.00 -0.59122139622259E+00 -16.0880 A.g 8 2.00 -0.52067985839167E+00 -14.1684 A.g 9 2.00 -0.49239230100884E+00 -13.3987 B.u 9 2.00 -0.46931830581656E+00 -12.7708 A.g 10 2.00 -0.44751591939386E+00 -12.1775 A.g 11 2.00 -0.39712828697896E+00 -10.8064 B.u 10 2.00 -0.38055348741927E+00 -10.3554 B.u 11 2.00 -0.35667559667593E+00 -9.7056 B.u 12 2.00 -0.34145994121314E+00 -9.2916 A.g 12 2.00 -0.34071101335189E+00 -9.2712 B.u 13 2.00 -0.32069461029212E+00 -8.7265 B.u 14 2.00 -0.29788906236199E+00 -8.1060 A.g 13 2.00 -0.29724325989792E+00 -8.0884 A.u 1 2.00 -0.27078787915427E+00 -7.3685 B.u 15 2.00 -0.26465755802073E+00 -7.2017 A.g 14 2.00 -0.24697729249654E+00 -6.7206 A.g 15 2.00 -0.24199255700272E+00 -6.5850 B.g 1 2.00 -0.21808710818906E+00 -5.9345 A.u 2 2.00 -0.17103889160738E+00 -4.6542 B.g 2 2.00 -0.15943104569649E+00 -4.3383 B.g 3 2.00 -0.12219313848861E+00 -3.3250 A.u 3 0.00 0.54764483195204E-02 0.1490 A.u 4 0.00 0.52135897160840E-01 1.4187 B.g 4 0.00 0.66721625941776E-01 1.8156 A.u 5 0.00 0.13118724631639E+00 3.5698 B.g 5 0.00 0.20840485477077E+00 5.6710 A.g 16 0.00 0.27678369280222E+00 7.5317 B.u 16 0.00 0.28696121249476E+00 7.8086 B.u 17 0.00 0.31680461276735E+00 8.6207 A.g 17 0.00 0.32347267469413E+00 8.8021 A.g 18 0.00 0.34325833312569E+00 9.3405 B.u 18 0.00 0.34575696812758E+00 9.4085 B.u 19 0.00 0.36404789451501E+00 9.9062 A.g 19 0.00 0.36573015933747E+00 9.9520 B.u 20 0.00 0.38331000131373E+00 10.4304 A.g 20 0.00 0.40394161143972E+00 10.9918 A.g 21 0.00 0.44818744420757E+00 12.1958 B.u 21 0.00 0.46492127318906E+00 12.6512 A.g 22 0.00 0.49828651777506E+00 13.5591 B.u 22 0.00 0.51308989024776E+00 13.9619 B.u 23 0.00 0.54100926894968E+00 14.7216 A.g 23 0.00 0.55455099669581E+00 15.0901 A.g 24 0.00 0.59126860184217E+00 16.0892 B.u 24 0.00 0.62005300458659E+00 16.8725 A.g 25 0.00 0.67685256688901E+00 18.4181 B.u 25 0.00 0.69157762869431E+00 18.8188 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491585956 Orthogonalized Fragments: 0.00058986956776 SCF: 0.00019290949424 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8562 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0776 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8562 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0767 0.9233 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0767 0.9233 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0776 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9233 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9233 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0776 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0767 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0767 0.0800 -0.0776 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8563 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8563 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0249 7 C -0.0527 8 C -0.0249 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00009757 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 2 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 3 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 4 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 5 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 6 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 7 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 9 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 10 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 12 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 13 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 14 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 15 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 16 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 18 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 19 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 20 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027915 -0.030400 0.006875 0.000000 -0.275963 -0.069187 0.000000 -0.322160 0.000000 0.598123 2 C 0.525211 -0.493476 -0.264783 0.000000 -0.032289 0.677572 0.000000 -0.358028 0.000000 0.390316 3 C 0.525199 0.049780 -0.555273 0.000000 -0.580224 0.008829 0.000000 0.188302 0.000000 0.391922 4 C -0.027915 0.030400 -0.006875 0.000000 -0.275963 -0.069187 0.000000 -0.322160 0.000000 0.598123 5 C 0.525211 0.493476 0.264783 0.000000 -0.032289 0.677572 0.000000 -0.358028 0.000000 0.390316 6 H -0.516830 -0.583600 -0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 7 H -0.517409 0.012982 -0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 8 H -0.516830 0.583600 0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 9 C 0.522242 -0.213865 -0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252946 0.000000 0.329861 10 C 1.065872 0.613878 0.269442 0.000000 -0.362898 -0.599963 0.000000 0.253436 0.000000 0.109463 11 H -0.529348 0.112663 0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 12 H -0.520605 -0.071291 -0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 13 H -0.526417 0.567520 -0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 14 C 0.522242 0.213865 0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252946 0.000000 0.329861 15 H -0.520605 0.071291 0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 16 C 1.065872 -0.613878 -0.269442 0.000000 -0.362898 -0.599963 0.000000 0.253436 0.000000 0.109463 17 H -0.529348 -0.112663 -0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 18 H -0.526417 -0.567520 0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 19 C 0.525199 -0.049780 0.555273 0.000000 -0.580224 0.008829 0.000000 0.188302 0.000000 0.391922 20 H -0.517409 -0.012982 0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027915 -0.185628 0.028269 2 C 0.525211 0.101454 -0.025507 3 C 0.525199 0.106715 -0.045883 4 C -0.027915 -0.185628 0.028269 5 C 0.525211 0.101454 -0.025507 6 H -0.516830 -0.053600 0.025344 7 H -0.517409 -0.040239 0.041960 8 H -0.516830 -0.053600 0.025344 9 C 0.522242 0.034391 -0.028679 10 C 1.065872 0.348082 -0.156072 11 H -0.529348 -0.136539 0.062624 12 H -0.520605 -0.052467 0.035935 13 H -0.526417 -0.122169 0.062010 14 C 0.522242 0.034391 -0.028679 15 H -0.520605 -0.052467 0.035935 16 C 1.065872 0.348082 -0.156072 17 H -0.529348 -0.136539 0.062624 18 H -0.526417 -0.122169 0.062010 19 C 0.525199 0.106715 -0.045883 20 H -0.517409 -0.040239 0.041960 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7497 1.8804 0.0000 -18.4424 0.0000 41.1921 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6251 -1.1861 0.0000 -2.0765 0.0000 2.7017 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3492 0.3798 0.0000 2.0411 0.0000 -2.3903 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3492 0.0161 0.0000 2.0411 0.0000 -2.3903 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21543551 0.00141077 0.00000000 3.36500959 0.00000000 -6.58044510 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A.g === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -1.0008 -0.0264 -0.0076 -0.0277 0.0002 -0.0434 0.0007 0.0191 0.0129 0.0145 2 0.0105 -0.0051 -0.0022 -0.0083 0.0000 -0.3782 0.0208 0.2912 0.2142 0.2367 3 -0.0007 -0.0040 -0.0019 0.0036 -0.0001 0.0503 0.1234 0.0468 0.1675 -0.1937 4 0.0002 0.0022 -0.0054 -0.0002 -0.0002 -0.0253 -0.0589 -0.1856 0.2200 0.0383 5 0.0224 0.0082 -0.8695 -0.4968 0.0007 -0.0403 -0.0160 -0.0234 0.0151 -0.0089 6 -0.0063 -0.0001 0.0122 -0.0007 0.0001 -0.3392 -0.1558 -0.3157 0.2507 -0.2295 7 -0.0004 0.0002 -0.0028 0.0034 0.0001 0.0613 0.0628 0.0020 0.1879 -0.1392 8 0.0048 0.0002 0.0010 -0.0020 -0.0001 0.0449 -0.0195 -0.1020 -0.1853 -0.2555 9 0.0222 0.0093 0.4994 -0.8680 0.0002 -0.0405 -0.0175 -0.0004 -0.0282 -0.0001 10 -0.0064 -0.0002 -0.0109 0.0056 0.0000 -0.3398 -0.1713 -0.0001 -0.4547 -0.0310 11 0.0043 0.0001 -0.0039 -0.0019 0.0000 0.0048 -0.0423 -0.2211 0.0201 -0.2050 12 0.0023 0.0002 0.0024 0.0007 0.0000 0.0752 0.0373 0.0311 -0.1321 -0.2017 13 0.0286 -1.0012 -0.0023 -0.0114 0.0083 -0.0200 0.0435 0.0128 0.0009 -0.0138 14 -0.0058 0.0103 0.0000 0.0001 0.0073 -0.1781 0.4353 0.2256 0.0319 -0.2540 15 -0.0039 -0.0013 -0.0002 -0.0001 -0.0049 -0.0329 -0.0944 0.2105 0.0741 -0.0185 16 0.0024 -0.0003 -0.0002 0.0001 -0.0021 0.0294 -0.0307 0.0479 -0.0980 -0.0944 17 -0.0002 0.0113 0.0006 0.0007 1.0017 -0.0102 0.0433 -0.0243 -0.0080 0.0088 18 0.0002 -0.0074 -0.0001 -0.0001 -0.0105 -0.0864 0.4284 -0.3435 -0.1489 0.2214 19 0.0002 -0.0049 -0.0001 -0.0001 -0.0012 -0.0320 0.0883 0.0735 0.0587 -0.1484 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 -0.0074 0.0395 0.0309 -0.0398 -0.0734 21 -0.0001 0.0001 0.0060 0.0035 0.0001 0.0631 0.0263 0.1484 -0.1260 0.2376 22 -0.0001 0.0000 -0.0034 0.0060 0.0000 0.0629 0.0349 -0.0202 0.2445 0.1351 23 0.0002 -0.0001 -0.0002 -0.0001 -0.0069 0.0190 -0.1052 0.1512 0.0304 -0.1369 24 -0.0002 0.0070 0.0000 0.0002 0.0000 0.0357 -0.1087 -0.1139 0.0458 0.1660 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 0.0149 -0.1065 0.1442 0.0912 -0.1351 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0039 -0.0023 0.0002 -0.0044 0.0028 -0.0637 0.0270 -0.0630 -0.1094 0.0300 2 -0.1478 -0.1033 -0.1247 0.0341 -0.0408 0.5934 -0.2432 0.5674 0.9882 -0.2566 3 -0.1622 -0.0052 -0.0462 0.4082 0.0653 0.3267 0.2009 0.2997 -0.1457 0.2045 4 0.1290 0.0325 -0.1157 -0.0053 0.4404 -0.2526 0.1354 0.3288 0.0152 0.4133 5 0.0059 0.0014 0.0011 0.0025 0.0022 -0.0419 -0.0146 0.1112 0.0470 0.0940 6 0.0774 -0.0916 0.0354 0.0336 0.0407 0.3666 0.1128 -0.9837 -0.4045 -0.7883 7 -0.2287 -0.2014 -0.1533 -0.3427 -0.0404 0.2461 0.3748 0.0126 -0.2207 0.1765 8 -0.0545 0.0106 0.1423 0.0572 -0.4145 0.2322 0.0991 0.1050 0.4460 -0.2252 9 0.0019 0.0025 0.0032 0.0003 -0.0026 -0.0244 -0.0737 -0.0592 0.0905 -0.0976 10 -0.0661 0.1169 -0.0360 -0.0065 -0.0565 0.2019 0.6489 0.5237 -0.7817 0.8268 11 0.1219 0.1110 0.1111 0.4240 0.0907 0.0877 -0.1733 0.3122 0.3330 0.1230 12 -0.2569 -0.0510 -0.2273 0.0069 0.3193 0.4285 0.0350 -0.0611 -0.1081 -0.2159 13 0.0063 0.0072 -0.0041 -0.0046 -0.0008 0.0429 0.0553 0.0250 0.0787 -0.0361 14 0.1681 0.1179 0.0918 0.1209 -0.0413 -0.4310 -0.4918 -0.2159 -0.7217 0.2629 15 -0.1931 -0.2226 0.2141 0.3185 -0.0465 -0.3494 -0.0611 -0.3859 -0.0906 0.1308 16 0.2392 -0.2942 0.2431 -0.1982 0.2072 0.4788 -0.4817 -0.0536 -0.1378 0.0470 17 0.0006 0.0058 -0.0045 -0.0033 0.0001 -0.0335 -0.0079 0.0921 -0.0684 -0.0823 18 -0.0761 0.0055 -0.0386 -0.0290 -0.0296 0.3286 0.0917 -0.7778 0.6133 0.6757 19 0.0775 0.4551 -0.0777 -0.2063 -0.0289 -0.1099 0.1750 0.1403 -0.0118 -0.5926 20 0.2860 -0.1483 -0.4174 0.0453 -0.1525 0.2444 -0.4827 0.2828 -0.0882 0.0045 21 0.1326 0.1623 -0.0150 0.3083 0.2546 0.5901 0.3839 -0.3924 -0.1976 -0.4319 22 0.1949 -0.0066 0.2155 0.0196 -0.3670 0.5661 0.4483 0.2334 -0.4742 0.2135 23 0.2478 -0.0407 -0.3821 0.0917 -0.1477 -0.1397 0.4948 -0.6642 0.4217 0.4647 24 -0.2138 0.2002 -0.2857 0.1243 -0.2442 0.1715 -0.8023 -0.2235 -0.5176 0.1309 25 -0.0378 0.3731 0.2006 -0.2054 0.0967 0.4891 -0.3719 -0.3442 0.2922 0.7511 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0649 -0.0034 0.0124 -0.0205 -0.0067 2 -0.4995 0.0139 -0.1144 0.1627 0.0482 3 0.7533 0.0464 -0.3495 0.6004 -0.3775 4 -0.4519 0.2586 0.3117 -0.0340 -0.9059 5 -0.0436 -0.0051 -0.0393 -0.0192 -0.0066 6 0.3547 0.0515 0.2991 0.1341 0.0530 7 -0.2228 0.7249 -0.4001 -0.5934 0.3481 8 -0.4099 0.5314 0.3613 0.1351 -0.7685 9 -0.0071 0.0044 0.0343 0.0231 0.0069 10 0.0558 -0.0429 -0.2511 -0.1675 -0.0545 11 -0.3763 -0.0238 -0.4460 -0.5349 0.8194 12 -0.5263 -0.7975 0.5225 0.0089 0.0664 13 0.0921 -0.0583 -0.0497 -0.0576 -0.0412 14 -0.7357 0.4431 0.3679 0.3812 0.2718 15 -0.0712 -0.2855 -0.0984 -0.9130 -0.6271 16 -0.1758 -0.1060 -0.7912 0.2337 -0.4331 17 -0.0209 0.0493 0.0422 0.0623 0.0637 18 0.1855 -0.3790 -0.3034 -0.4313 -0.4252 19 0.0308 -0.4099 -0.6693 -0.4636 -0.5464 20 0.5163 0.0192 0.4289 -0.7245 -0.1897 21 -0.1410 0.7444 0.0286 -0.2962 -0.0636 22 -0.3793 -0.6626 0.3073 -0.0678 0.0136 23 -0.3229 -0.1926 -0.3651 0.4246 0.0518 24 -0.4446 0.1025 -0.4480 0.2392 -0.2380 25 0.3393 0.1111 0.4757 -0.2009 0.0756 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO 1 0.5118 0.0117 0.5298 0.0248 -0.7649 2 0.1952 -0.6464 0.3233 -0.3363 0.6520 3 -0.1898 -0.6583 -0.2956 0.3504 -0.6472 4 -0.5303 -0.0026 0.3184 -0.7328 -0.4122 5 -0.3632 0.0163 0.5861 0.7293 0.2197 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO 1 -0.4832 -0.0107 0.6085 -0.0476 0.7097 2 -0.4198 -0.2590 -0.3869 -0.7781 -0.2846 3 -0.4205 -0.2644 -0.3192 0.8217 -0.2346 4 -0.2521 0.5866 0.3604 0.0072 -0.7427 5 -0.1272 0.5852 -0.6539 0.0172 0.5190 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 1.0009 0.0262 0.0277 0.0080 -0.0002 -0.0377 0.0038 0.0315 -0.0038 -0.0030 2 -0.0108 0.0051 0.0086 0.0026 0.0000 -0.3812 0.0433 0.3803 -0.0537 -0.1343 3 0.0010 0.0041 -0.0025 -0.0037 0.0001 -0.0420 -0.0857 -0.0668 0.1570 -0.2283 4 -0.0004 -0.0022 0.0033 -0.0045 0.0001 0.0216 -0.1536 0.0477 -0.1313 -0.0946 5 -0.0228 -0.0093 0.8819 -0.4746 -0.0006 -0.0160 -0.0414 0.0229 -0.0072 0.0060 6 0.0069 0.0003 -0.0124 -0.0008 -0.0001 -0.1548 -0.4526 0.2768 -0.1331 0.2063 7 -0.0001 -0.0002 0.0031 0.0036 -0.0001 -0.0415 0.0687 0.0397 -0.0872 -0.0671 8 -0.0050 -0.0001 -0.0008 -0.0022 0.0001 0.0799 -0.0771 -0.0920 0.0805 0.1778 9 0.0225 0.0096 -0.4763 -0.8809 0.0001 0.0148 -0.0451 -0.0133 0.0110 -0.0030 10 -0.0069 -0.0003 0.0109 0.0061 0.0000 0.1416 -0.4942 -0.1602 0.2185 -0.1181 11 0.0042 -0.0001 0.0041 -0.0019 0.0000 -0.0905 -0.0780 0.1369 -0.0138 0.2179 12 0.0028 0.0002 -0.0028 0.0003 0.0000 -0.0085 0.0174 0.0065 -0.0006 -0.1302 13 0.0284 -1.0012 -0.0119 -0.0038 0.0083 0.0432 0.0000 0.0182 -0.0215 0.0026 14 -0.0057 0.0104 0.0001 0.0000 0.0073 0.4108 -0.0028 0.1881 -0.4214 0.0651 15 -0.0038 -0.0013 -0.0001 0.0000 -0.0049 -0.0012 -0.0334 -0.1884 -0.1074 0.0449 16 0.0023 -0.0003 0.0000 0.0001 -0.0021 -0.0467 -0.0215 0.0080 -0.1348 -0.3438 17 -0.0002 0.0113 0.0007 -0.0002 1.0017 0.0310 0.0054 0.0377 0.0171 0.0010 18 0.0002 -0.0074 -0.0002 0.0000 -0.0105 0.2865 0.0497 0.4200 0.3417 -0.0314 19 0.0002 -0.0049 -0.0001 0.0000 -0.0012 0.0805 0.0069 0.0329 -0.1804 0.2205 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 0.0260 -0.0054 0.0359 -0.1197 -0.2261 21 0.0001 -0.0001 -0.0061 0.0032 -0.0001 0.0422 0.1282 -0.0751 0.0806 -0.1083 22 -0.0002 0.0000 0.0033 0.0060 0.0000 -0.0375 0.1388 0.0472 -0.0752 0.1651 23 0.0002 -0.0001 -0.0001 0.0001 -0.0069 -0.0673 -0.0199 -0.1129 -0.2254 -0.1131 24 -0.0002 0.0070 0.0001 0.0001 0.0000 -0.0945 0.0135 -0.0528 0.2407 0.2271 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 -0.0613 -0.0123 -0.1298 -0.1774 0.2393 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0068 0.0010 0.0001 0.0000 0.0026 0.0335 -0.0544 0.0677 0.0192 0.0431 2 0.3242 0.0910 -0.0159 -0.0142 -0.0597 -0.3189 0.5341 -0.6471 -0.1587 -0.4112 3 -0.1013 -0.0811 0.1369 -0.3184 -0.2772 -0.0635 0.6589 0.0552 0.2625 0.2582 4 -0.1093 0.3619 0.0758 -0.1438 0.2381 0.4663 -0.0537 -0.1948 -0.2331 0.1673 5 -0.0031 0.0014 0.0031 0.0021 0.0008 -0.0154 0.0127 -0.0952 0.0063 -0.0499 6 -0.1906 0.0633 0.0936 0.0245 0.0661 0.1479 -0.1405 0.8665 -0.0259 0.4518 7 -0.2961 -0.0234 -0.3869 -0.2264 -0.0520 0.0988 0.5191 0.2601 0.0128 0.2405 8 -0.0774 -0.3520 -0.1471 0.1871 -0.2020 0.3830 0.2166 -0.0783 -0.3308 0.1756 9 0.0042 -0.0010 0.0040 0.0005 -0.0015 0.0070 -0.0289 0.0676 0.0530 0.0471 10 0.2153 -0.0132 0.1299 -0.0882 -0.0299 -0.0818 0.2733 -0.6401 -0.4562 -0.4284 11 0.1885 -0.1700 0.0541 0.3487 -0.0320 0.1528 0.3766 0.0162 0.2762 0.2628 12 0.2562 0.0473 -0.4766 0.0415 0.1097 0.4799 0.0777 -0.1484 -0.5350 0.1598 13 0.0061 -0.0026 0.0008 -0.0061 0.0010 -0.0012 -0.0865 0.0254 -0.0714 0.0618 14 0.0688 0.0167 0.0057 0.0131 0.0122 0.0037 0.8162 -0.2132 0.5939 -0.5619 15 -0.1726 0.2749 -0.0742 0.3373 0.1233 -0.1539 0.4370 -0.2360 0.1817 0.1849 16 -0.0244 -0.0162 0.0544 0.1724 -0.3681 0.5649 -0.1900 -0.1404 0.2977 -0.1427 17 0.0024 -0.0046 0.0010 -0.0061 -0.0003 -0.0063 0.0349 0.0812 -0.0385 -0.1160 18 -0.0682 0.0100 -0.0253 -0.0837 0.0201 0.0546 -0.3466 -0.6857 0.3061 0.9900 19 0.2347 -0.0812 0.0204 -0.3789 -0.0848 -0.0716 0.0797 0.2517 -0.4136 -0.0569 20 0.0019 -0.3559 0.1048 -0.0422 0.3236 0.4753 -0.1834 0.2252 0.1747 -0.2403 21 0.3286 0.1714 0.3091 0.0666 0.0764 0.3754 0.4939 0.5943 -0.1237 0.6107 22 -0.3076 -0.0368 0.3600 0.0008 -0.0706 0.4322 0.2127 -0.5162 -0.7949 -0.0609 23 0.0341 -0.3111 0.0745 -0.0677 0.3229 -0.4374 0.0262 -0.5554 0.0209 0.8007 24 -0.0231 -0.0240 -0.0228 -0.1991 0.3676 0.5822 0.3094 -0.2287 0.6245 -0.4191 25 0.1776 0.1154 -0.0275 -0.2244 -0.2952 0.4103 -0.4092 -0.4223 0.5573 0.4101 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0048 0.0762 -0.1003 -0.0263 -0.0564 2 0.0159 -0.5651 0.7684 0.1890 0.4006 3 0.3520 0.0703 0.1340 -0.3898 -0.7957 4 0.7187 0.2853 0.2343 -0.5381 0.5254 5 0.0537 0.1048 0.0357 -0.0319 0.0729 6 -0.3953 -0.7876 -0.2906 0.2167 -0.5220 7 -0.5496 0.4023 -0.0244 0.2665 0.7498 8 0.4508 -0.6672 0.5279 -0.1502 0.4849 9 0.1100 -0.0514 0.0120 -0.0612 -0.0641 10 -0.8498 0.3911 -0.0604 0.4365 0.4639 11 0.1578 1.0514 -0.2024 -0.2629 0.0610 12 -0.1059 -0.0489 -0.3131 -0.2038 -0.8640 13 0.0350 0.0703 0.0419 0.0857 0.0139 14 -0.2485 -0.5392 -0.2845 -0.5886 -0.1116 15 0.1878 0.0245 0.4880 0.8826 -0.4899 16 0.2807 -0.0975 -0.6330 0.6173 0.2035 17 -0.0052 -0.0026 -0.0251 -0.0995 0.0184 18 0.0274 0.0313 0.1838 0.6881 -0.1126 19 0.6343 0.2504 -0.0689 0.9024 -0.1071 20 -0.2089 0.2765 0.8465 0.2527 -0.3077 21 -0.3433 -0.3591 0.0268 0.1570 0.4086 22 -0.4456 0.1281 -0.2069 0.0181 -0.3986 23 0.0718 -0.2794 -0.5375 -0.0155 0.2056 24 0.1775 -0.3173 -0.5155 0.2752 0.0711 25 -0.5171 -0.0063 0.4995 -0.1573 -0.0979 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222611280298622 931.2446 21475.02 89851.45 Delta V^Pauli Coulomb: -14.742715180415615 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859663985110056 -105.0268 -2421.98 -10133.55 Delta V^Pauli GGA-Exchange: 0.344898911897650 9.3852 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346864602048192 -9.4387 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618266424622409 424.9947 9800.61 41005.75 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618266424622409 424.9947 9800.61 41005.75 Electrostatic Interaction: -2.633549082632858 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984717341989551 353.3321 8148.03 34091.37 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A.g: -8.256734549529412 -224.6772 -5181.18 -21678.05 B.g: -0.810301490860920 -22.0494 -508.47 -2127.45 A.u: -0.724021817566594 -19.7016 -454.33 -1900.92 B.u: -8.356611375541940 -227.3950 -5243.85 -21940.28 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669233498867 -493.8232 -11387.84 -47646.70 Alternative Decomposition Orb.Int. Kinetic: -46.665399489962596 -1269.8301 -29282.98 -122519.99 Coulomb: 25.782340851080484 701.5732 16178.66 67691.53 XC: 2.735389405383116 74.4337 1716.48 7181.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669233498995 -493.8232 -11387.84 -47646.70 Residu (E=Steric+OrbInt+Res): 0.000001819171316 0.0000 0.00 0.00 Total Bonding Energy: -5.162950072338000 -140.4910 -3239.80 -13555.32 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632858 -71.6625 -1652.58 -6914.38 Kinetic Energy: -12.442788209663973 -338.5855 -7807.97 -32668.54 Coulomb (Steric+OrbInt) Energy: 11.039627489836182 300.4035 6927.47 28984.54 XC Energy: -1.126240269877482 -30.6466 -706.73 -2956.94 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162950072338131 -140.4910 -3239.80 -13555.32 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007145031 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333519973101225 -1315.2220 -30329.74 -126899.64 Exchange GGA: -6.411194889977201 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490813819888 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691205676898313 -1542.6462 -35574.27 -148842.74 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661461439E+00 2 -1.19423653183338E-03 1.02672082257557E+00 3 1.61252610407082E-03 -3.20130616061383E-02 1.03585855701835E+00 4 -8.76000614071210E-04 1.73910124955406E-02 -2.39025517966704E-02 1.00484417063361E+00 5 1.68762880334809E-03 -4.65016901148773E-02 8.24556335663883E-03 -6.67207746133091E-02 6 -4.65016901148773E-02 4.13197112643091E-01 -9.71408641003305E-02 3.65288073982769E-01 7 2.23299874550155E-03 -6.41305333247525E-02 3.00266507398320E-01 2.62116846916943E-02 8 6.69276295645925E-02 -3.68471696576464E-01 2.62116846916943E-02 -3.51069806308371E-01 9 1.68407086514213E-03 -4.64185364986800E-02 6.04618797310494E-02 2.89781180630350E-02 10 -4.64185364986801E-02 4.13286653297515E-01 -3.60122273768092E-01 -1.14966950603702E-01 11 5.48518305667621E-02 -2.74145093984126E-01 1.84049210692108E-01 2.85931241350633E-01 12 3.80208313080562E-02 -2.53551650957354E-01 2.85931241350634E-01 -1.33568504509996E-01 13 1.33674105545710E-03 -3.69128728620513E-02 -4.92895858389994E-02 2.90629656427825E-02 14 -3.69128728620513E-02 3.21765751961942E-01 2.94863080904911E-01 -1.73890523465020E-01 15 -4.93567138126677E-02 2.97107193879405E-01 1.93690560724824E-01 -2.17277497000241E-01 16 2.91004812377352E-02 -1.75144683672435E-01 -2.17277497000241E-01 -4.65967129699720E-02 17 9.07329466464230E-05 -2.83524304607541E-03 -4.34112771897326E-03 4.03417580606107E-04 18 -2.83524304607538E-03 5.35808371851628E-02 7.01411462295765E-02 -6.50260166797361E-03 19 -4.34719943688373E-03 7.03774531505087E-02 8.97194182795148E-02 -1.00177746493882E-02 20 4.05349956059493E-04 -6.57780833934425E-03 -1.00177746493883E-02 -1.74203970954871E-02 21 7.26166291979745E-03 -1.03224597709007E-01 -3.40401796642447E-02 -1.02659498296050E-01 22 7.33449639646654E-03 -1.04043822267540E-01 6.80877721249043E-02 8.51520962023405E-02 23 1.62645075501443E-03 -2.84598695087068E-02 -3.39529635039257E-02 -1.06100121903598E-02 24 6.80335818450991E-03 -9.45394277394332E-02 -6.01784801762694E-02 9.53305140933081E-02 25 3.58576990526348E-04 -7.33298248648470E-03 -9.22799724245582E-03 2.37224079679194E-03 column 5 6 7 8 row 5 1.00004324482973E+00 6 -1.39940063254840E-03 1.03043070842673E+00 7 1.83411407507723E-03 -3.51862546687043E-02 1.03737778079593E+00 8 1.12383675442601E-03 -2.15600582235395E-02 2.87030117219308E-02 1.00812165656640E+00 9 1.78568291242003E-03 -4.90155103573807E-02 6.46016697692982E-02 -2.85746609217282E-02 10 -4.90155103573806E-02 4.27195375409271E-01 -3.70433053781380E-01 1.03973756311129E-01 11 -5.92010595243264E-02 2.88974570015529E-01 -2.02687867395561E-01 2.80699546005721E-01 12 3.84594989999630E-02 -2.53068744766113E-01 2.80699546005723E-01 1.62556638877883E-01 13 8.76536622038646E-05 -2.76242534177541E-03 -1.99101995117036E-03 3.44741205113107E-03 14 -2.76242534177520E-03 5.41445041283501E-02 3.07258972137306E-02 -5.63268145063170E-02 15 -2.31194641155365E-03 4.00577931195566E-02 4.99883596593003E-03 -4.52297288940445E-02 16 3.50807536194324E-03 -5.80907815569808E-02 -4.52297288940457E-02 5.85600436748237E-02 17 2.16479884523472E-05 -7.24812995997811E-04 -9.24055931581371E-04 5.95638411896347E-04 18 -7.24812995998141E-04 1.77052247937041E-02 2.01692999725334E-02 -1.30692351044485E-02 19 -9.38667439965989E-04 2.07148962868797E-02 2.16545282576149E-02 -1.73054307810773E-02 20 5.96184487441821E-04 -1.30896256621551E-02 -1.73054307810780E-02 6.10506490262918E-03 21 7.24185733686057E-02 -4.85158218038457E-01 -3.87645998264129E-01 -2.44871247567855E-01 22 7.60026912092803E-03 -1.07071758472644E-01 7.21757818406126E-02 -8.52953401925706E-02 23 1.63615859704941E-03 -2.86098959904427E-02 -3.49591254041485E-02 7.42529001943498E-03 24 4.86899204118707E-04 -1.01152764173302E-02 -6.86177132047065E-04 7.98641978772601E-03 25 8.57512927597425E-05 -1.94667004741716E-03 -2.05939160243927E-03 1.39171964076000E-03 column 9 10 11 12 row 9 1.00004431898837E+00 10 -1.43249070384899E-03 1.03101663291482E+00 11 -5.03356342417083E-05 9.60677196479699E-04 9.90356205744750E-01 12 2.20143891869310E-03 -4.20154071860166E-02 -1.49915654293907E-03 1.05588783561313E+00 13 9.84460249219950E-05 -3.08265100468687E-03 4.49249403133607E-03 3.71913436125666E-05 14 -3.08265100468673E-03 5.87860065097618E-02 -7.02966298695559E-02 -2.09946752881140E-03 15 -4.69688387177963E-03 7.62877889892699E-02 -9.15458995399722E-02 -1.67879865746956E-03 16 1.88273854035988E-04 -4.50946113486649E-03 -1.67879865747107E-03 2.24220315535992E-02 17 3.60547003373778E-06 -1.32635738478558E-04 1.48504819737780E-04 3.72719804789221E-05 18 -1.32635738478281E-04 4.16191623799486E-03 -4.15254682687564E-03 -1.15561795315991E-03 19 -1.98171934696540E-04 5.84951499647653E-03 -6.06093768303494E-03 -1.72094376022603E-03 20 -7.06855081118466E-06 1.23662326154253E-04 -1.72094376022593E-03 9.84037401909153E-04 21 7.64981247941419E-03 -1.07588155730136E-01 -1.11543525807601E-01 1.35917791425621E-02 22 7.22553592613409E-02 -4.84617314608295E-01 8.68422715364573E-03 -4.57979942472401E-01 23 1.49124689486963E-04 -3.39889203039213E-03 -2.40421254080702E-04 1.49621728849188E-03 24 2.46092109778868E-03 -4.08744762702435E-02 4.49934204476134E-02 -2.06467538375368E-02 25 3.20624555939092E-05 -7.74494859819039E-04 8.12118406089012E-04 3.41106038661746E-05 column 13 14 15 16 row 13 1.00000001058036E+00 14 -4.57902830248644E-07 1.00001920390280E+00 15 -6.20720542965142E-07 2.56028386218712E-05 1.00003335204073E+00 16 3.51709455871652E-07 -1.45069476699122E-05 -2.05415951767664E-05 1.00000873802177E+00 17 1.90658563512200E-03 -5.12916736518393E-02 7.33503655399355E-02 3.08330645771356E-02 18 -5.12916736518395E-02 3.88095886888077E-01 -3.62348130463597E-01 -1.52315931683800E-01 19 -7.33504763197250E-02 3.62353005505196E-01 -2.48227451925408E-01 -2.00494306914194E-01 20 -3.08330232300555E-02 1.52314112139497E-01 -2.00494306914194E-01 1.44455204534782E-01 21 1.81041588147911E-03 -3.14042565515690E-02 -6.74803840874285E-03 3.84004763998194E-02 22 2.18412883586207E-03 -3.68788081600503E-02 -4.24122416220631E-02 -1.70611662525451E-02 23 7.46817926465685E-03 -1.01605153563192E-01 8.10602672422662E-02 9.06758760292306E-02 24 7.18429961648437E-02 -4.80364998803874E-01 -4.84447338686793E-02 -4.59310006363269E-01 25 7.71137733009938E-03 -1.04214079443792E-01 1.24366660287111E-01 -7.01856196767905E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06882619022131E-09 1.00000009588749E+00 19 -3.17855355057295E-09 1.46426187369597E-07 1.00000022276310E+00 20 7.73092709424258E-10 -3.56139980284276E-08 -5.68188206311049E-08 1.00000000297330E+00 21 1.79700202560802E-03 -3.09801270375308E-02 -2.33474568635037E-02 3.13268051598048E-02 22 1.16813956087987E-04 -2.63040540744600E-03 -3.16542999293281E-03 -1.02969546050112E-03 23 7.26000848112009E-02 -4.83072732241894E-01 7.90015523960593E-02 4.56798548745467E-01 24 8.06623236081515E-03 -1.07985330024162E-01 -8.29368791003788E-02 -9.85155687006600E-02 25 7.25788053945758E-02 -4.82996138010261E-01 3.74805437431783E-01 -2.72732213756288E-01 column 21 22 23 24 row 21 1.00043512303022E+00 22 5.41025797265357E-02 1.00044122035321E+00 23 8.54842150307182E-02 1.60122282852994E-03 1.00000092715777E+00 24 4.84742421718259E-03 6.18508422070730E-02 1.72714756631109E-02 1.00000668247178E+00 25 4.22905673789074E-03 8.09892163463722E-04 1.47422585864742E-01 5.57643681996940E-02 column 25 row 25 1.00000001559387E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 30.39 0.08 10.49 5.28 5.57 2.07 0.87 1.03 0.07 0.09 8.50 1.27 7.14 20.60 3: 0.93 4.81 0.53 6.25 7.30 4.85 0.01 0.30 20.47 0.49 4.97 1.63 3.91 0.77 4: 0.25 1.02 8.22 10.52 0.30 2.90 0.18 1.86 0.01 22.95 2.90 0.79 4.40 0.00 6: 24.93 4.10 12.89 7.44 5.78 0.44 0.70 0.08 0.02 0.07 3.01 0.25 20.38 3.41 7: 1.40 1.29 0.00 7.87 4.15 9.30 6.33 3.15 14.70 0.24 2.65 5.80 0.01 1.91 8: 0.78 0.12 2.48 7.40 13.18 0.59 0.01 2.75 0.35 20.87 2.30 0.43 0.48 8.04 10: 25.02 5.01 0.00 24.68 0.15 0.46 1.01 0.12 0.01 0.11 0.87 9.14 5.84 12.50 11: 0.01 0.57 11.43 0.09 8.18 2.48 1.83 1.66 21.80 0.97 0.35 1.33 3.88 4.40 12: 2.16 0.46 0.23 4.14 8.43 11.93 0.39 7.33 0.01 12.83 8.05 0.04 0.16 0.45 14: 6.93 32.65 6.51 0.10 6.99 2.54 0.87 0.73 0.90 0.06 4.75 5.00 1.04 10.52 15: 0.43 2.51 10.35 1.14 0.09 6.57 7.12 6.21 12.49 0.28 5.92 0.16 6.03 0.37 16: 0.33 0.26 0.58 2.35 1.79 10.80 13.78 8.28 5.15 5.48 10.90 9.82 0.09 0.75 18: 1.66 32.36 15.75 2.66 5.46 0.64 -0.01 0.05 0.04 0.04 2.32 0.18 12.47 7.51 19: 0.39 2.15 1.38 0.85 4.45 0.99 32.47 0.74 5.36 0.09 0.58 1.28 0.77 0.01 20: 0.01 0.44 0.25 0.39 1.12 15.32 3.84 25.33 0.31 2.92 2.69 10.06 3.37 0.34 21: 1.78 0.18 5.22 3.36 10.96 3.19 3.80 0.03 10.79 7.19 14.18 5.73 5.60 1.37 22: 1.76 0.37 0.11 12.91 3.74 6.49 0.00 5.96 0.05 15.13 13.17 7.56 1.95 8.04 23: 0.19 3.74 5.54 0.18 3.57 10.56 0.19 18.92 0.92 2.40 0.77 9.44 16.38 6.38 24: 0.61 4.00 3.10 0.53 5.25 7.65 6.05 10.49 1.76 6.77 1.29 24.81 1.87 9.74 25: 0.10 3.91 4.96 1.87 3.54 0.24 20.57 4.98 4.81 1.01 9.86 5.32 4.39 3.07 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.12 0.92 0.96 2.00 1.13 0.97 0.97 2.00 1.13 0.98 0.96 2.00 1.16 0.94 0.98 2.00 1.17 0.98 1.00 0.93 0.93 0.92 0.92 0.92 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859171507764E-01 2 1.76931235214724E-01 9.90534146621326E-01 3 -1.76117161239741E-01 1.83876091204777E-01 9.90321927711970E-01 4 -1.74734073229484E-01 -1.65243133383928E-02 1.85458694181987E-02 9.99997098849623E-01 5 -1.83398371827721E-02 -4.97736344374567E-03 6.82079907836368E-04 2.28732411844521E-01 column 5 row 5 9.99999989153737E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.54 0.02 30.12 0.04 35.29 2: 5.06 49.08 11.36 8.61 25.89 3: 4.79 50.88 9.47 9.38 25.49 4: 37.63 0.00 11.11 40.91 10.35 5: 17.98 0.03 37.94 41.07 2.98 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.29 1.31 1.30 0.97 1.12 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814082849224E+00 2 2.20393124642552E-01 1.00946585337867E+00 3 2.20191815993939E-01 2.30309456605820E-01 1.00967807228803E+00 4 1.75086810880847E-01 1.80467449749413E-02 1.99641368016975E-02 1.00000290115038E+00 5 1.83671499188497E-02 5.04171090211265E-03 9.47228697382650E-04 2.28732849401176E-01 column 5 row 5 1.00000001084626E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.73 0.01 30.97 0.18 34.11 2: 26.54 8.06 12.64 47.19 5.57 3: 26.61 8.37 8.64 52.61 3.77 4: 9.62 41.56 10.96 0.00 37.85 5: 2.50 41.99 36.78 0.03 18.71 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.69 0.69 0.70 1.02 0.89 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963385385608E-01 2 1.19423653183361E-03 9.73279177424424E-01 3 -1.61252610407071E-03 3.20130616061378E-02 9.64141442981650E-01 4 8.76000614071517E-04 -1.73910124955412E-02 2.39025517966708E-02 9.95155829366394E-01 5 1.46794015576179E-03 -3.96998202833419E-02 -2.23299874550188E-03 -6.69276295645925E-02 6 -3.96998202833418E-02 2.89875600132457E-01 6.41305333247533E-02 3.68471696576464E-01 7 -8.24556335663900E-03 9.71408641003307E-02 9.49203992965235E-02 2.13000216499270E-02 8 6.67207746133093E-02 -3.65288073982771E-01 2.13000216499267E-02 -3.07704876922323E-01 9 -1.46085183620474E-03 3.95125390835169E-02 -5.48518305667620E-02 -3.80208313080563E-02 10 3.95125390835171E-02 -2.88510252924568E-01 2.74145093984127E-01 2.53551650957355E-01 11 -6.04618797310493E-02 3.60122273768092E-01 -2.09899850334530E-01 -1.73220217385370E-01 12 -2.89781180630359E-02 1.14966950603704E-01 -1.73220217385371E-01 -4.03322884283394E-03 13 -1.33545083640661E-03 3.68629443032832E-02 4.93567138126678E-02 -2.91004812377353E-02 14 3.68629443032833E-02 -3.20025524884859E-01 -2.97107193879405E-01 1.75144683672435E-01 15 4.92895858389995E-02 -2.94863080904911E-01 -1.96485840194498E-01 2.19036819213668E-01 16 -2.90629656427825E-02 1.73890523465020E-01 2.19036819213668E-01 4.59662238688586E-02 17 -9.06346680136715E-05 2.83113471749382E-03 4.34719943688374E-03 -4.05349956059587E-04 18 2.83113471749385E-03 -5.34172185543558E-02 -7.03774531505083E-02 6.57780833934444E-03 19 4.34112771897327E-03 -7.01411462295771E-02 -9.00571848254823E-02 1.01339642111693E-02 20 -4.03417580605840E-04 6.50260166797368E-03 1.01339642111696E-02 1.74107315232056E-02 21 6.41999011511064E-03 -8.62588213376915E-02 -5.57481617694546E-02 -1.06710356958043E-01 22 -6.48901126231886E-03 8.70079700021465E-02 -5.96114097782592E-02 -1.05640144609677E-01 23 -1.61266311168147E-03 2.81106177280933E-02 3.44235294798914E-02 1.05620887400241E-02 24 -6.77174165620969E-03 9.37628926040897E-02 6.09676689148876E-02 -9.60178598134765E-02 25 -3.57425149657868E-04 7.30176399009841E-03 9.26792620688406E-03 -2.38737771948234E-03 column 5 6 7 8 row 5 9.99956755170266E-01 6 1.39940063254864E-03 9.69569291573267E-01 7 -1.83411407507737E-03 3.51862546687054E-02 9.62622219204066E-01 8 -1.12383675442619E-03 2.15600582235401E-02 -2.87030117219314E-02 9.91878343433599E-01 9 1.54879372005001E-03 -4.17070098969645E-02 5.92010595243257E-02 -3.84594989999631E-02 10 -4.17070098969645E-02 2.96856022274732E-01 -2.88974570015529E-01 2.53068744766113E-01 11 -6.46016697692981E-02 3.70433053781379E-01 -2.16454760849541E-01 1.70513884745727E-01 12 2.85746609217288E-02 -1.03973756311130E-01 1.70513884745724E-01 7.31512483130452E-03 13 -8.18342087483193E-05 2.54979228185397E-03 2.31194641155383E-03 -3.50807536194303E-03 14 2.54979228185388E-03 -4.75744302451766E-02 -4.00577931195562E-02 5.80907815569803E-02 15 1.99101995117023E-03 -3.07258972137301E-02 -1.81026350536221E-02 4.79944606627364E-02 16 -3.44741205113102E-03 5.63268145063172E-02 4.79944606627367E-02 -5.75602170687119E-02 17 -2.14166818838288E-05 7.15361933921216E-04 9.38667439965871E-04 -5.96184487441822E-04 18 7.15361933920798E-04 -1.73423467425207E-02 -2.07148962868799E-02 1.30896256621550E-02 19 9.24055931581310E-04 -2.01692999725336E-02 -2.24718930302160E-02 1.73383829907123E-02 20 -5.95638411896435E-04 1.30692351044489E-02 1.73383829907126E-02 -6.04194896638680E-03 21 7.21185292542217E-02 -4.78609554196142E-01 -3.95003864606164E-01 -2.49418203401275E-01 22 6.72522234131250E-03 -8.94937303615528E-02 6.45265229727877E-02 -1.06842644682292E-01 23 -1.62187748384494E-03 2.82485798399488E-02 3.54413223145000E-02 -7.34253043921346E-03 24 -2.70914033456819E-04 5.29968351542836E-03 6.40830927807017E-03 -1.08183673029417E-02 25 -8.27356435555676E-05 1.86676655777578E-03 2.16727128941814E-03 -1.40693802530186E-03 column 9 10 11 12 row 9 9.99955681011627E-01 10 1.43249070384972E-03 9.68983367085182E-01 11 5.03356342419707E-05 -9.60677196480591E-04 1.00964379425525E+00 12 -2.20143891869337E-03 4.20154071860163E-02 1.49915654294055E-03 9.44112164386873E-01 13 9.30406038397499E-05 -2.88454866609450E-03 4.69688387177949E-03 -1.88273854035758E-04 14 -2.88454866609441E-03 5.26225690530660E-02 -7.62877889892695E-02 4.50946113486594E-03 15 -4.49249403133623E-03 7.02966298695560E-02 -9.65487327345808E-02 5.40440424451356E-03 16 -3.71913436126208E-05 2.09946752881168E-03 5.40440424451392E-03 1.60267220057941E-02 17 2.64055505026984E-06 -9.49196239152855E-05 1.98171934696486E-04 7.06855081104136E-06 18 -9.49196239156179E-05 2.82217352936443E-03 -5.84951499647611E-03 -1.23662326154749E-04 19 -1.48504819737583E-04 4.15254682687577E-03 -8.12861111562363E-03 -3.02314311506234E-04 20 -3.72719804787848E-05 1.15561795315957E-03 -3.02314311506111E-04 3.86493143661781E-04 21 6.78137659696996E-03 -9.01311906815024E-02 -1.25384694375265E-01 -4.41306445614166E-03 22 7.19498556534599E-02 -4.77957621246163E-01 8.87569618304962E-03 -4.66772033594132E-01 23 -6.94073106946938E-06 1.49181781256642E-04 4.26584452008276E-03 9.14521615980889E-05 24 2.40401703311228E-03 -3.95118082859809E-02 4.59642491536411E-02 -2.21966954908756E-02 25 2.50288439363651E-05 -5.92450638925903E-04 1.02135705494230E-03 -9.78215137358584E-05 column 13 14 15 16 row 13 9.99999989419648E-01 14 4.57902831322438E-07 9.99980796097197E-01 15 6.20720542434099E-07 -2.56028386217333E-05 9.99966647959265E-01 16 -3.51709455487410E-07 1.45069476702245E-05 2.05415951765206E-05 9.99991261978227E-01 17 1.90658396749263E-03 -5.12915983109951E-02 7.33504763197251E-02 3.08330232300560E-02 18 -5.12915983109953E-02 3.88092537571481E-01 -3.62353005505196E-01 -1.52314112139498E-01 19 -7.33503655399352E-02 3.62348130463597E-01 -2.48234483391440E-01 -2.00491519201023E-01 20 -3.08330645771356E-02 1.52315931683800E-01 -2.00491519201023E-01 1.44454601614652E-01 21 -1.75721321806854E-03 3.01263155788332E-02 5.03260871709822E-03 -3.83546197338823E-02 22 2.13633432514052E-03 -3.57252581144018E-02 -4.15581860733409E-02 -1.83549252442428E-02 23 7.46760578953914E-03 -1.01589387954986E-01 8.10814623741317E-02 9.06716825425301E-02 24 7.18419115359296E-02 -4.80335563931840E-01 -4.84132647442822E-02 -4.59335132190513E-01 25 7.71133935762001E-03 -1.04212990124306E-01 1.24368045531761E-01 -7.01913897419170E-03 column 17 18 19 20 row 17 9.99999999955720E-01 18 2.06882633420336E-09 9.99999904112508E-01 19 3.17855365812580E-09 -1.46426187348780E-07 9.99999777236905E-01 20 -7.73092354402257E-10 3.56139979421251E-08 5.68188207083001E-08 9.99999997026704E-01 21 -1.79396646969184E-03 3.08997096448903E-02 2.32380573557806E-02 -3.13341509870331E-02 22 9.85154194943346E-05 -2.17147526978119E-03 -2.70174039094947E-03 -1.44213227241812E-03 23 7.26000452390981E-02 -4.83071597632123E-01 7.90031077060646E-02 4.56798394778657E-01 24 8.06603800829500E-03 -1.07979883941790E-01 -8.29303379219638E-02 -9.85192005051984E-02 25 7.25788016809647E-02 -4.82996028735995E-01 3.74805582237945E-01 -2.72732256288902E-01 column 21 22 23 24 row 21 9.99564876969782E-01 22 5.08723711835451E-02 9.99558779646794E-01 23 -8.54200560222768E-02 -1.16501975660658E-04 9.99999072842228E-01 24 -3.31037168626718E-03 6.15984424526539E-02 1.72516155492404E-02 9.99993317528219E-01 25 -4.20762543525807E-03 7.39387645093973E-04 1.47422255128435E-01 5.57632677931051E-02 column 25 row 25 9.99999984406129E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 26.70 0.29 21.08 0.28 1.56 8.14 0.52 0.01 0.03 0.25 2.39 6.66 9.12 0.51 3: 0.72 2.10 1.07 4.80 8.82 1.66 1.03 2.66 14.16 9.90 0.21 19.58 0.10 2.80 4: 0.16 6.80 0.51 3.60 1.62 1.90 20.03 0.73 2.82 7.13 9.89 0.14 1.54 2.28 6: 4.52 33.43 11.37 2.00 3.66 3.32 0.22 0.40 0.03 0.26 0.41 0.49 15.69 0.01 7: 0.65 1.11 0.46 1.57 0.75 14.27 0.10 22.16 7.23 0.36 0.41 11.75 2.85 0.01 8: 2.02 1.86 2.15 1.31 5.34 0.93 19.21 3.41 4.84 5.24 6.75 2.00 0.27 4.52 10: 3.78 39.82 3.83 5.08 1.35 4.10 0.01 0.85 0.52 0.05 0.20 1.52 8.42 4.12 11: 2.71 1.74 4.98 0.03 8.05 5.52 4.55 0.38 16.79 0.14 1.07 6.32 0.01 3.15 12: 0.01 0.01 0.01 0.00 2.88 10.67 0.34 34.09 0.24 1.59 10.42 0.27 0.92 11.68 14: 32.02 0.00 5.30 19.72 0.26 0.41 0.04 0.00 0.03 0.00 0.00 15.17 0.95 7.28 15: 0.00 0.36 9.48 2.44 0.39 4.48 11.57 0.80 15.32 2.00 1.17 8.71 2.21 1.39 16: 0.72 0.18 0.03 3.99 21.03 0.10 0.06 0.47 4.18 18.13 14.56 1.78 0.79 3.49 18: 15.86 0.44 27.56 13.90 0.12 0.46 0.02 0.05 0.30 0.01 0.06 2.45 9.61 1.89 19: 2.04 0.01 0.20 6.94 8.55 8.92 0.94 0.06 20.10 1.04 0.24 0.32 2.58 6.79 20: 0.18 0.01 0.36 3.19 9.40 0.00 20.60 1.67 0.19 14.21 10.16 1.45 2.11 1.28 21: 0.72 5.34 1.55 1.35 1.77 16.01 4.37 13.27 0.59 0.68 5.82 9.55 13.00 0.55 22: 0.56 6.24 0.63 1.06 4.37 14.02 0.19 18.07 0.00 0.58 7.71 1.78 9.90 22.94 23: 1.77 0.15 3.64 10.60 2.02 0.18 14.24 0.74 0.66 12.23 7.73 0.02 11.47 0.01 24: 3.46 0.08 0.80 11.69 8.63 0.07 0.08 0.06 5.22 16.04 13.99 3.60 1.97 14.04 25: 1.45 0.05 5.02 6.46 9.43 4.84 1.86 0.10 6.73 10.15 6.82 6.52 6.63 11.30 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.18 0.94 0.91 2.00 1.18 0.97 0.93 2.00 1.19 0.90 1.00 2.00 1.15 0.94 0.98 2.00 1.17 0.98 1.00 0.91 0.91 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 6 A.g 30.39% 2 S -9.897 2.00 1 C 25.02% 2 S -9.897 2.00 3 C 24.93% 2 S -9.897 2.00 2 C 6.93% 2 S -9.897 2.00 6 C 2.16% 1 P:y -0.665 0.67 3 C 1.78% 1 S -3.310 1.00 11 H 1.76% 1 S -3.310 1.00 12 H 1.66% 2 S -9.897 2.00 7 C 1.40% 1 P:x -0.665 0.67 2 C -18.237 2.00 6 B.u 32.02% 2 S -9.897 2.00 6 C 26.70% 2 S -9.897 2.00 1 C 15.86% 2 S -9.897 2.00 7 C 4.52% 2 S -9.897 2.00 2 C 3.78% 2 S -9.897 2.00 3 C 3.46% 1 S -3.310 1.00 15 H 2.71% 1 P:x -0.665 0.67 3 C 2.04% 1 P:x -0.665 0.67 7 C 2.02% 1 P:y -0.665 0.67 2 C 1.77% 1 S -3.310 1.00 14 H 1.45% 1 S -3.310 1.00 16 H -17.332 2.00 7 A.g 32.65% 2 S -9.897 2.00 6 C 32.36% 2 S -9.897 2.00 7 C 5.01% 2 S -9.897 2.00 3 C 4.81% 1 P:x -0.665 0.67 1 C 4.10% 2 S -9.897 2.00 2 C 4.00% 1 S -3.310 1.00 15 H 3.91% 1 S -3.310 1.00 16 H 3.74% 1 S -3.310 1.00 14 H 2.51% 1 P:x -0.665 0.67 6 C 2.15% 1 P:x -0.665 0.67 7 C 1.29% 1 P:x -0.665 0.67 2 C 1.02% 1 P:y -0.665 0.67 1 C -16.909 2.00 7 B.u 39.82% 2 S -9.897 2.00 3 C 33.43% 2 S -9.897 2.00 2 C 6.80% 1 P:y -0.665 0.67 1 C 6.24% 1 S -3.310 1.00 12 H 5.34% 1 S -3.310 1.00 11 H 2.10% 1 P:x -0.665 0.67 1 C 1.86% 1 P:y -0.665 0.67 2 C 1.74% 1 P:x -0.665 0.67 3 C 1.11% 1 P:x -0.665 0.67 2 C -16.088 2.00 8 B.u 27.56% 2 S -9.897 2.00 7 C 21.08% 2 S -9.897 2.00 1 C 11.37% 2 S -9.897 2.00 2 C 9.48% 1 P:x -0.665 0.67 6 C 5.30% 2 S -9.897 2.00 6 C 5.02% 1 S -3.310 1.00 16 H 4.98% 1 P:x -0.665 0.67 3 C 3.83% 2 S -9.897 2.00 3 C 3.64% 1 S -3.310 1.00 14 H 2.15% 1 P:y -0.665 0.67 2 C 1.55% 1 S -3.310 1.00 11 H 1.07% 1 P:x -0.665 0.67 1 C -14.168 2.00 8 A.g 15.75% 2 S -9.897 2.00 7 C 12.89% 2 S -9.897 2.00 2 C 11.43% 1 P:x -0.665 0.67 3 C 10.49% 2 S -9.897 2.00 1 C 10.35% 1 P:x -0.665 0.67 6 C 8.22% 1 P:y -0.665 0.67 1 C 6.51% 2 S -9.897 2.00 6 C 5.54% 1 S -3.310 1.00 14 H 5.22% 1 S -3.310 1.00 11 H 4.96% 1 S -3.310 1.00 16 H 3.10% 1 S -3.310 1.00 15 H 2.48% 1 P:y -0.665 0.67 2 C 1.38% 1 P:x -0.665 0.67 7 C -13.399 2.00 9 A.g 24.68% 2 S -9.897 2.00 3 C 12.91% 1 S -3.310 1.00 12 H 10.52% 1 P:y -0.665 0.67 1 C 7.87% 1 P:x -0.665 0.67 2 C 7.44% 2 S -9.897 2.00 2 C 7.40% 1 P:y -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 1 C 5.28% 2 S -9.897 2.00 1 C 4.14% 1 P:y -0.665 0.67 3 C 3.36% 1 S -3.310 1.00 11 H 2.66% 2 S -9.897 2.00 7 C 2.35% 1 P:y -0.665 0.67 6 C 1.87% 1 S -3.310 1.00 16 H 1.14% 1 P:x -0.665 0.67 6 C -12.771 2.00 9 B.u 19.72% 2 S -9.897 2.00 6 C 13.90% 2 S -9.897 2.00 7 C 11.69% 1 S -3.310 1.00 15 H 10.60% 1 S -3.310 1.00 14 H 6.94% 1 P:x -0.665 0.67 7 C 6.46% 1 S -3.310 1.00 16 H 5.08% 2 S -9.897 2.00 3 C 4.80% 1 P:x -0.665 0.67 1 C 3.99% 1 P:y -0.665 0.67 6 C 3.60% 1 P:y -0.665 0.67 1 C 3.19% 1 P:y -0.665 0.67 7 C 2.44% 1 P:x -0.665 0.67 6 C 2.00% 2 S -9.897 2.00 2 C 1.57% 1 P:x -0.665 0.67 2 C 1.35% 1 S -3.310 1.00 11 H 1.31% 1 P:y -0.665 0.67 2 C 1.06% 1 S -3.310 1.00 12 H -12.178 2.00 10 A.g 13.18% 1 P:y -0.665 0.67 2 C 10.96% 1 S -3.310 1.00 11 H 8.43% 1 P:y -0.665 0.67 3 C 8.18% 1 P:x -0.665 0.67 3 C 7.30% 1 P:x -0.665 0.67 1 C 6.99% 2 S -9.897 2.00 6 C 5.78% 2 S -9.897 2.00 2 C 5.57% 2 S -9.897 2.00 1 C 5.46% 2 S -9.897 2.00 7 C 5.25% 1 S -3.310 1.00 15 H 4.45% 1 P:x -0.665 0.67 7 C 4.15% 1 P:x -0.665 0.67 2 C 3.74% 1 S -3.310 1.00 12 H 3.57% 1 S -3.310 1.00 14 H 3.54% 1 S -3.310 1.00 16 H 1.79% 1 P:y -0.665 0.67 6 C 1.12% 1 P:y -0.665 0.67 7 C -10.806 2.00 11 A.g 15.32% 1 P:y -0.665 0.67 7 C 11.93% 1 P:y -0.665 0.67 3 C 10.80% 1 P:y -0.665 0.67 6 C 10.56% 1 S -3.310 1.00 14 H 9.30% 1 P:x -0.665 0.67 2 C 7.65% 1 S -3.310 1.00 15 H 6.57% 1 P:x -0.665 0.67 6 C 6.49% 1 S -3.310 1.00 12 H 4.85% 1 P:x -0.665 0.67 1 C 3.19% 1 S -3.310 1.00 11 H 2.90% 1 P:y -0.665 0.67 1 C 2.54% 2 S -9.897 2.00 6 C 2.48% 1 P:x -0.665 0.67 3 C 2.07% 2 S -9.897 2.00 1 C -10.355 2.00 10 B.u 21.03% 1 P:y -0.665 0.67 6 C 9.43% 1 S -3.310 1.00 16 H 9.40% 1 P:y -0.665 0.67 7 C 8.82% 1 P:x -0.665 0.67 1 C 8.63% 1 S -3.310 1.00 15 H 8.55% 1 P:x -0.665 0.67 7 C 8.05% 1 P:x -0.665 0.67 3 C 5.34% 1 P:y -0.665 0.67 2 C 4.37% 1 S -3.310 1.00 12 H 3.66% 2 S -9.897 2.00 2 C 2.88% 1 P:y -0.665 0.67 3 C 2.02% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 11 H 1.62% 1 P:y -0.665 0.67 1 C 1.56% 2 S -9.897 2.00 1 C 1.35% 2 S -9.897 2.00 3 C -9.706 2.00 11 B.u 16.01% 1 S -3.310 1.00 11 H 14.27% 1 P:x -0.665 0.67 2 C 14.02% 1 S -3.310 1.00 12 H 10.67% 1 P:y -0.665 0.67 3 C 8.92% 1 P:x -0.665 0.67 7 C 8.14% 2 S -9.897 2.00 1 C 5.52% 1 P:x -0.665 0.67 3 C 4.84% 1 S -3.310 1.00 16 H 4.48% 1 P:x -0.665 0.67 6 C 4.10% 2 S -9.897 2.00 3 C 3.32% 2 S -9.897 2.00 2 C 1.90% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 1 C -9.292 2.00 12 B.u 20.60% 1 P:y -0.665 0.67 7 C 20.03% 1 P:y -0.665 0.67 1 C 19.21% 1 P:y -0.665 0.67 2 C 14.24% 1 S -3.310 1.00 14 H 11.57% 1 P:x -0.665 0.67 6 C 4.55% 1 P:x -0.665 0.67 3 C 4.37% 1 S -3.310 1.00 11 H 1.86% 1 S -3.310 1.00 16 H 1.03% 1 P:x -0.665 0.67 1 C -9.271 2.00 12 A.g 32.47% 1 P:x -0.665 0.67 7 C 20.57% 1 S -3.310 1.00 16 H 13.78% 1 P:y -0.665 0.67 6 C 7.12% 1 P:x -0.665 0.67 6 C 6.33% 1 P:x -0.665 0.67 2 C 6.05% 1 S -3.310 1.00 15 H 3.84% 1 P:y -0.665 0.67 7 C 3.80% 1 S -3.310 1.00 11 H 1.83% 1 P:x -0.665 0.67 3 C 1.01% 2 S -9.897 2.00 3 C -8.727 2.00 13 B.u 34.09% 1 P:y -0.665 0.67 3 C 22.16% 1 P:x -0.665 0.67 2 C 18.07% 1 S -3.310 1.00 12 H 13.27% 1 S -3.310 1.00 11 H 3.41% 1 P:y -0.665 0.67 2 C 2.66% 1 P:x -0.665 0.67 1 C 1.67% 1 P:y -0.665 0.67 7 C -8.106 2.00 14 B.u 20.10% 1 P:x -0.665 0.67 7 C 16.79% 1 P:x -0.665 0.67 3 C 15.32% 1 P:x -0.665 0.67 6 C 14.16% 1 P:x -0.665 0.67 1 C 7.23% 1 P:x -0.665 0.67 2 C 6.73% 1 S -3.310 1.00 16 H 5.22% 1 S -3.310 1.00 15 H 4.84% 1 P:y -0.665 0.67 2 C 4.18% 1 P:y -0.665 0.67 6 C 2.82% 1 P:y -0.665 0.67 1 C -8.088 2.00 13 A.g 25.33% 1 P:y -0.665 0.67 7 C 18.92% 1 S -3.310 1.00 14 H 10.49% 1 S -3.310 1.00 15 H 8.28% 1 P:y -0.665 0.67 6 C 7.33% 1 P:y -0.665 0.67 3 C 6.21% 1 P:x -0.665 0.67 6 C 5.96% 1 S -3.310 1.00 12 H 4.98% 1 S -3.310 1.00 16 H 3.15% 1 P:x -0.665 0.67 2 C 2.75% 1 P:y -0.665 0.67 2 C 1.86% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 1 C -7.369 2.00 1 A.u 34.73% 1 P:z -0.665 0.67 1 C 26.61% 1 P:z -0.665 0.67 3 C 26.54% 1 P:z -0.665 0.67 2 C 9.62% 1 P:z -0.665 0.67 6 C 2.50% 1 P:z -0.665 0.67 7 C -7.202 2.00 15 B.u 18.13% 1 P:y -0.665 0.67 6 C 16.04% 1 S -3.310 1.00 15 H 14.21% 1 P:y -0.665 0.67 7 C 12.23% 1 S -3.310 1.00 14 H 10.15% 1 S -3.310 1.00 16 H 9.90% 1 P:x -0.665 0.67 1 C 7.13% 1 P:y -0.665 0.67 1 C 5.24% 1 P:y -0.665 0.67 2 C 2.00% 1 P:x -0.665 0.67 6 C 1.59% 1 P:y -0.665 0.67 3 C 1.04% 1 P:x -0.665 0.67 7 C -6.721 2.00 14 A.g 21.80% 1 P:x -0.665 0.67 3 C 20.47% 1 P:x -0.665 0.67 1 C 14.70% 1 P:x -0.665 0.67 2 C 12.49% 1 P:x -0.665 0.67 6 C 10.79% 1 S -3.310 1.00 11 H 5.36% 1 P:x -0.665 0.67 7 C 5.15% 1 P:y -0.665 0.67 6 C 4.81% 1 S -3.310 1.00 16 H 1.76% 1 S -3.310 1.00 15 H -6.585 2.00 15 A.g 22.95% 1 P:y -0.665 0.67 1 C 20.87% 1 P:y -0.665 0.67 2 C 15.13% 1 S -3.310 1.00 12 H 12.83% 1 P:y -0.665 0.67 3 C 7.19% 1 S -3.310 1.00 11 H 6.77% 1 S -3.310 1.00 15 H 5.48% 1 P:y -0.665 0.67 6 C 2.92% 1 P:y -0.665 0.67 7 C 2.40% 1 S -3.310 1.00 14 H 1.01% 1 S -3.310 1.00 16 H -5.934 2.00 1 B.g 37.63% 1 P:z -0.665 0.67 6 C 34.54% 1 P:z -0.665 0.67 1 C 17.98% 1 P:z -0.665 0.67 7 C 5.06% 1 P:z -0.665 0.67 2 C 4.79% 1 P:z -0.665 0.67 3 C -4.654 2.00 2 A.u 41.99% 1 P:z -0.665 0.67 7 C 41.56% 1 P:z -0.665 0.67 6 C 8.37% 1 P:z -0.665 0.67 3 C 8.06% 1 P:z -0.665 0.67 2 C -4.338 2.00 2 B.g 50.88% 1 P:z -0.665 0.67 3 C 49.08% 1 P:z -0.665 0.67 2 C -3.325 2.00 3 B.g 37.94% 1 P:z -0.665 0.67 7 C 30.12% 1 P:z -0.665 0.67 1 C 11.36% 1 P:z -0.665 0.67 2 C 11.11% 1 P:z -0.665 0.67 6 C 9.47% 1 P:z -0.665 0.67 3 C 0.149 0.00 3 A.u 36.78% 1 P:z -0.665 0.67 7 C 30.97% 1 P:z -0.665 0.67 1 C 12.64% 1 P:z -0.665 0.67 2 C 10.96% 1 P:z -0.665 0.67 6 C 8.64% 1 P:z -0.665 0.67 3 C 1.419 0.00 4 A.u 52.61% 1 P:z -0.665 0.67 3 C 47.19% 1 P:z -0.665 0.67 2 C 1.816 0.00 4 B.g 41.07% 1 P:z -0.665 0.67 7 C 40.91% 1 P:z -0.665 0.67 6 C 9.38% 1 P:z -0.665 0.67 3 C 8.61% 1 P:z -0.665 0.67 2 C 3.570 0.00 5 A.u 37.85% 1 P:z -0.665 0.67 6 C 34.11% 1 P:z -0.665 0.67 1 C 18.71% 1 P:z -0.665 0.67 7 C 5.57% 1 P:z -0.665 0.67 2 C 3.77% 1 P:z -0.665 0.67 3 C =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72341390 2) C 14.73689432 3) C 14.73768570 4) C 14.72341390 5) C 14.73689432 6) H 1.14697750 7) H 1.14800361 8) H 1.14697750 9) C 14.73613868 10) C 14.75133307 11) H 1.14954534 12) H 1.15324358 13) H 1.14884304 14) C 14.73613868 15) H 1.15324358 16) C 14.75133307 17) H 1.14954534 18) H 1.14884304 19) C 14.73768570 20) H 1.14800361 ======================== No memory problems found ======================== Maximum number of active allocate calls: 919 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 23.23 System= 1.56 Elapsed= 38.40 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.01 0.00 0.00 0.00 0.00 1 INIT ................ 0.01 0.04 0.00 0.31 0.02 0.05 1 GEOMET ................ 0.03 0.13 0.89 57.12 14.24 37.09 1 FRAGM ................ 0.03 0.13 0.01 0.38 0.05 0.13 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.05 0.00 0.19 0.02 0.04 1 MAINSY ................ 0.02 0.07 0.00 0.19 0.04 0.09 1 SYMFIT ................ 0.01 0.05 0.00 0.00 0.01 0.03 1 CORORT ................ 0.00 0.00 0.00 0.06 0.00 0.00 1 SYMORB ................ 0.00 0.02 0.00 0.06 0.01 0.01 1 FITINT ................ 1.47 6.35 0.00 0.00 1.48 3.86 1 CLSMAT ................ 0.02 0.07 0.00 0.06 0.02 0.04 1 ORTHON ................ 0.02 0.09 0.00 0.12 0.03 0.07 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 GENPT ................ 1.04 4.48 0.22 14.00 1.26 3.29 1 PTBAS ................ 0.10 0.45 0.00 0.19 0.11 0.28 11 FOCKY ................ 1.07 50.81 0.01 3.81 1.09 31.37 11 FOCKTR ................ 0.00 0.06 0.00 0.06 0.00 0.04 11 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 11 SDIIS ................ 0.00 0.07 0.00 0.50 0.00 0.08 11 EMERGE ................ 0.01 0.56 0.00 0.19 0.01 0.35 1 COREPS ................ 1.09 4.68 0.00 0.19 1.09 2.84 1 TOTEN ................ 7.23 31.14 0.32 20.44 7.60 19.79 1 POPAN ................ 0.01 0.03 0.00 0.06 0.01 0.02 1 DEBYE ................ 0.03 0.15 0.00 0.00 0.03 0.09 1 INPUTE ................ 0.00 0.00 0.00 0.06 0.00 0.00 1 SYMORE ................ 0.00 0.01 0.00 0.06 0.00 0.01 2 METS ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 CETS ................ 0.00 0.01 0.00 0.13 0.01 0.01 1 ELNRGY ................ 0.09 0.40 0.02 1.44 0.12 0.30 1 POPUL ................ 0.02 0.07 0.00 0.06 0.02 0.04 1 QMPOT ................ 0.00 0.01 0.00 0.00 0.00 0.01 1 EXIT PROCEDURE ......... 0.01 0.05 0.00 0.31 0.02 0.04 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.3% of 40844 *4k bytes Output: 3.8% of 7623 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 136949 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <22:08:47> ADF 2007.01 RunTime: Nov05-2007 22:08:47 <22:08:47> Hydrogen (SZ) <22:08:59> RunType : CREATE <22:08:59> Net Charge: 0 (Nuclei minus Electrons) <22:08:59> Symmetry : ATOM <22:09:00> >>>> CORORT <22:09:00> >>>> FITINT <22:09:00> >>>> CLSMAT <22:09:00> >>>> ORTHON <22:09:00> >>>> GENPT <22:09:00> Acc.Num.Int.= 10.000 <22:09:00> Block Length= 34 <22:09:00> >>>> PTBAS <22:09:00> >>>> CYCLE <22:09:00> 1 <22:09:00> 2 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:00> SCF converged <22:09:00> 3 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:00> Solutions with partially occupied orbitals may not be <22:09:00> lowest in energy. You might consider lowering the <22:09:00> symmetry in the input and explicitly specifying integer <22:09:00> occupations. In that case always check that you obtain <22:09:00> an aufbau solution. <22:09:00> >>>> COREPS <22:09:00> >>>> POPAN <22:09:00> >>>> DEBYE <22:09:00> NORMAL TERMINATION <22:09:00> END <22:09:01> ADF 2007.01 RunTime: Nov05-2007 22:09:01 <22:09:01> Carbon (SZ) <22:09:02> RunType : CREATE <22:09:02> Net Charge: 0 (Nuclei minus Electrons) <22:09:02> Symmetry : ATOM <22:09:02> >>>> CORORT <22:09:02> >>>> FITINT <22:09:02> >>>> CLSMAT <22:09:02> >>>> ORTHON <22:09:02> >>>> GENPT <22:09:02> Acc.Num.Int.= 10.000 <22:09:02> Block Length= 48 <22:09:02> >>>> PTBAS <22:09:02> >>>> CYCLE <22:09:02> 1 <22:09:02> 2 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:02> SCF converged <22:09:02> 3 ErrMat 0.00000000 MaxEl 0.00000000 <22:09:02> Solutions with partially occupied orbitals may not be <22:09:02> lowest in energy. You might consider lowering the <22:09:02> symmetry in the input and explicitly specifying integer <22:09:02> occupations. In that case always check that you obtain <22:09:02> an aufbau solution. <22:09:02> >>>> COREPS <22:09:02> >>>> POPAN <22:09:02> >>>> DEBYE <22:09:02> NORMAL TERMINATION <22:09:02> END <22:09:03> ADF 2007.01 RunTime: Nov05-2007 22:09:03 <22:09:03> 1,4-divinyl-benzene, SZ, BLYP <22:09:17> RunType : SINGLE POINT <22:09:17> Net Charge: 0 (Nuclei minus Electrons) <22:09:17> Symmetry : C(2H) <22:09:17> >>>> FRAGM <22:09:17> >>>> CORORT <22:09:17> >>>> FITINT <22:09:18> >>>> CLSMAT <22:09:19> >>>> ORTHON <22:09:19> >>>> GENPT <22:09:19> Acc.Num.Int.= 4.000 <22:09:20> Block Length= 128 <22:09:20> >>>> PTBAS <22:09:20> >>>> CYCLE <22:09:20> 1 <22:09:22> 2 ErrMat 0.12986353 MaxEl -0.03469604 <22:09:23> 3 ErrMat 0.07273735 MaxEl 0.01573354 <22:09:24> 4 ErrMat 0.05838854 MaxEl -0.02651593 <22:09:25> 5 ErrMat 0.02967363 MaxEl -0.00642682 <22:09:26> 6 ErrMat 0.00378822 MaxEl 0.00090415 <22:09:27> 7 ErrMat 0.00027062 MaxEl 0.00008331 <22:09:29> 8 ErrMat 0.00010644 MaxEl 0.00003630 <22:09:30> 9 ErrMat 0.00002982 MaxEl -0.00000880 <22:09:31> 10 ErrMat 0.00000225 MaxEl 0.00000066 <22:09:31> SCF converged <22:09:32> 11 ErrMat 0.00000071 MaxEl 0.00000024 <22:09:32> >>>> COREPS <22:09:33> >>>> TOTEN <22:09:41> >>>> POPAN <22:09:41> >>>> DEBYE <22:09:41> >>>> AMETS <22:09:41> Bond Energy LDA -5.63065041 a.u. <22:09:41> Bond Energy LDA -153.21779341 eV <22:09:41> + GGA-X -4.80722179 a.u. <22:09:41> + GGA-X -130.81116073 eV <22:09:41> + GGA-XC -5.16295007 a.u. <22:09:41> + GGA-XC -140.49101970 eV <22:09:41> >>>> POPUL <22:09:41> NORMAL TERMINATION <22:09:41> END cclib-1.1/data/ADF/basicADF2007.01/NH3.adfout0000664000175000017500000024560512106006175017602 0ustar noelnoel00000000000000 (INPUT FILE) title NH3 MAXMEMORYUSAGE 600MB fragments N N.t21 H H.t21 end charge 0 0 restricted symmetry C(3v) TOL=0.01 atoms cartesian N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.008000 H 0.950352 0.000000 -0.336000 H -0.475176 -0.823029 -0.336000 end scf iterations 50 :: converge 0.00000001 :: mixing 0.100000000 end ::occupation keeporbital=150 ::EPRINT :: ORBPOPER -300.0 300.0 ::END integration 5.0 XC GGA Becke Perdew END ::SOLVATION :: Solvent epsilon=78.8 radius=1.4 :: SurfaceType esurf :: DivisionLevel ND=4 min=0.5 Ofac=0.8 :: ChargeUpdate Method=conjugate-gradient corr :: SCF Variational :: C-Matrix POTENTIAL :: RADII :: Cu=1.72 :: Cl=1.70 :: SUBEND ::END ::geometry :: optimize :: converge E=0.0001 Grad=0.001 :: step rad=0.04 angle=8.0 :: iterations 60 :: frequencies ::end end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:33:33 MAXMEMORYUSAGE option has been removed in this version NH3 =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: VWN Gradient Corrections: Becke88 Perdew86 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- N: file : N.t21 jobid: ADF 2007.01 RunTime: Oct30-2007 10:33:30 title: Nitrogen (TZP) H: file : H.t21 jobid: ADF 2007.01 RunTime: Oct30-2007 10:33:32 title: Hydrogen (TZP) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** 3D Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 N 0.0000 0.0000 0.0000 7.00 7.00 14.0031 2 H -0.4752 0.8230 0.3360 1.00 1.00 1.0078 3 H 0.9504 0.0000 0.3360 1.00 1.00 1.0078 4 H -0.4752 -0.8230 0.3360 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 N 1 N 0.0000 0.0000 0.0000 2 H 2 H -0.4752 0.8230 0.3360 3 H 3 H 0.9504 0.0000 0.3360 4 H 4 H -0.4752 -0.8230 0.3360 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.008 0.000 3) 1.008 1.646 0.000 4) 1.008 1.646 1.646 0.000 Min. Distance = 1.0080 Max. Distance = 1.6461 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(3V) Irreducible Representations, including subspecies ------------------------------------------------- A1 A2 E1:1 E1:2 Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 10 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 37 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A1 === Nr. of SFOs : 14 Cartesian basis functions that participate in this irrep (total number = 28) : 1 2 3 4 5 8 11 14 20 15 18 21 27 33 22 28 34 23 29 35 26 32 38 24 25 30 36 37 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -14.147 au N 1.00 1 S 1 ( -384.954 eV) 2 2 2.000 -0.687 au N 1.00 2 S 1 ( -18.690 eV) 3 3 -- 0.515 au N 1.00 3 S 1 ( 14.025 eV) 4 4 -- 6.896 au N 1.00 4 S 1 ( 187.649 eV) 5 5 -- 63.980 au N 1.00 5 S 1 ( 1740.976 eV) 6 6 1.000 -0.265 au N 1.00 1 P:z 1 ( -7.213 eV) 7 7 -- 0.287 au N 1.00 2 P:z 1 ( 7.807 eV) 8 8 -- 3.291 au N 1.00 3 P:z 1 ( 89.557 eV) 9 9 -- 1.238 au N 1.00 1 D:z2 1 ( 33.695 eV) 10 10 1.000 -0.244 au H 0.58 1 S 2 ( -6.630 eV) 0.58 1 S 3 0.58 1 S 4 11 11 -- 0.093 au H 0.58 2 S 2 ( 2.533 eV) 0.58 2 S 3 0.58 2 S 4 12 12 -- 1.515 au H 0.58 3 S 2 ( 41.233 eV) 0.58 3 S 3 0.58 3 S 4 13 13 -- 0.399 au H 0.29 1 P:x 2 ( 10.870 eV) -0.50 1 P:y 2 -0.58 1 P:x 3 0.29 1 P:x 4 0.50 1 P:y 4 14 14 -- 0.399 au H 0.58 1 P:z 2 ( 10.870 eV) 0.58 1 P:z 3 0.58 1 P:z 4 === A2 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 5) : 24 25 31 36 37 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 0.399 au H 0.50 1 P:x 2 ( 10.870 eV) 0.29 1 P:y 2 -0.58 1 P:y 3 -0.50 1 P:x 4 0.29 1 P:y 4 === E1:1 === Nr. of SFOs : 11 Cartesian basis functions that participate in this irrep (total number = 23) : 6 9 12 17 15 18 21 27 33 22 28 34 23 29 35 26 32 38 24 25 30 36 37 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 1.000 -0.265 au N 1.00 1 P:x 1 ( -7.213 eV) 2 2 -- 0.287 au N 1.00 2 P:x 1 ( 7.807 eV) 3 3 -- 3.291 au N 1.00 3 P:x 1 ( 89.557 eV) 4 4 -- 1.238 au N 1.00 1 D:x2-y2 1 ( 33.695 eV) 5 5 -- 1.238 au N 1.00 1 D:xz 1 ( 33.695 eV) 6 6 1.000 -0.244 au H 0.41 1 S 2 ( -6.630 eV) -0.82 1 S 3 0.41 1 S 4 7 7 -- 0.093 au H 0.41 2 S 2 ( 2.533 eV) -0.82 2 S 3 0.41 2 S 4 8 8 -- 1.515 au H 0.41 3 S 2 ( 41.233 eV) -0.82 3 S 3 0.41 3 S 4 9 9 -- 0.399 au H 0.65 1 P:x 2 ( 10.870 eV) 0.22 1 P:y 2 0.26 1 P:x 3 0.65 1 P:x 4 -0.22 1 P:y 4 10 10 -- 0.399 au H 0.45 1 P:y 2 ( 10.870 eV) -0.77 1 P:x 3 -0.45 1 P:y 4 11 11 -- 0.399 au H 0.41 1 P:z 2 ( 10.870 eV) -0.82 1 P:z 3 0.41 1 P:z 4 === E1:2 === Nr. of SFOs : 11 Cartesian basis functions that participate in this irrep (total number = 18) : 7 10 13 19 16 21 33 22 34 23 35 26 38 24 25 31 36 37 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 1.000 -0.265 au N 1.00 1 P:y 1 ( -7.213 eV) 2 2 -- 0.287 au N 1.00 2 P:y 1 ( 7.807 eV) 3 3 -- 3.291 au N 1.00 3 P:y 1 ( 89.557 eV) 4 4 -- 1.238 au N -1.00 1 D:xy 1 ( 33.695 eV) 5 5 -- 1.238 au N 1.00 1 D:yz 1 ( 33.695 eV) 6 6 1.000 -0.244 au H -0.71 1 S 2 ( -6.630 eV) 0.71 1 S 4 7 7 -- 0.093 au H -0.71 2 S 2 ( 2.533 eV) 0.71 2 S 4 8 8 -- 1.515 au H -0.71 3 S 2 ( 41.233 eV) 0.71 3 S 4 9 9 -- 0.399 au H 0.22 1 P:x 2 ( 10.870 eV) 0.39 1 P:y 2 0.77 1 P:y 3 -0.22 1 P:x 4 0.39 1 P:y 4 10 10 -- 0.399 au H 0.45 1 P:x 2 ( 10.870 eV) -0.52 1 P:y 2 0.26 1 P:y 3 -0.45 1 P:x 4 -0.52 1 P:y 4 11 11 -- 0.399 au H -0.71 1 P:z 2 ( 10.870 eV) 0.71 1 P:z 4 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (N) ============== Valence Basis Sets: 9 ----------------------- 1 S 8.740000 1 S 5.900000 2 S 5.150000 2 S 2.500000 2 S 1.500000 2 P 3.680000 2 P 1.880000 2 P 1.000000 3 D 2.200000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 17.480000 2 S 20.150000 2 S 13.990000 2 S 9.710000 2 S 6.740000 3 S 6.860000 3 S 5.040000 3 S 3.700000 3 S 2.720000 3 S 2.000000 2 P 11.320000 2 P 6.730000 3 P 5.920000 3 P 3.820000 3 P 2.460000 3 D 8.100000 3 D 5.080000 3 D 3.190000 3 D 2.000000 4 F 5.800000 4 F 3.600000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 4 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== N 1 --------------------------------------------------------------------------- 0 0 0 0 8.740 1 0 0 0 0 5.900 2 0 0 0 1 5.150 3 0 0 0 1 2.500 4 0 0 0 1 1.500 5 1 0 0 0 3.680 6 0 1 0 0 3.680 7 0 0 1 0 3.680 8 1 0 0 0 1.880 9 0 1 0 0 1.880 10 0 0 1 0 1.880 11 1 0 0 0 1.000 12 0 1 0 0 1.000 13 0 0 1 0 1.000 14 2 0 0 0 2.200 15 1 1 0 0 2.200 16 1 0 1 0 2.200 17 0 2 0 0 2.200 18 0 1 1 0 2.200 19 0 0 2 0 2.200 20 H 2 3 4 --------------------------------------------------------------------------- 0 0 0 0 0.690 21 27 33 0 0 0 0 0.920 22 28 34 0 0 0 0 1.580 23 29 35 1 0 0 0 1.250 24 30 36 0 1 0 0 1.250 25 31 37 0 0 1 0 1.250 26 32 38 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 5.0000000000 ------- Initial precision: 5.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-06 ------------------ Fit functions: 0.1000000000E-06 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-08 Overlap cut-off criterion AO matrix elements: 0.1000000000E-06 Cut-offs for Coulomb potential and fitted density:0.1000000000E-08 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-08 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 387 741 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 5.00 Symmetry used in the points section: C(3V) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 6 Points in the Atomic Spheres 469 Points in the Atomic Polyhedra 3426 Points in the Outer Region 1917 ---------------------------------------------------- Total 5812 Sum of Weights 54476.337203 Total nr. of points: 5812 Nr. of blocks: 46 Block length: 127 Nr. of dummy points: 30 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A1 :1...13 ( 2.00 -14.2862) ( 2.00 -0.9823) ( 2.00 -0.4226) ( 0.00 -0.0661) ( 0.00 0.1751) ( 0.00 0.1920) ( 0.00 0.5288) ( 0.00 1.0406) ( 0.00 1.2684) ( 0.00 1.5973) ( 0.00 2.0760) ( 0.00 3.8539) ( 0.00 8.3944) A2 :1...1 ( 0.00 0.8017) E1 :1...11 ( 4.00 -0.6073) ( 0.00 0.0009) ( 0.00 0.1283) ( 0.00 0.3363) ( 0.00 0.3688) ( 0.00 0.9670) ( 0.00 1.0969) ( 0.00 1.7523) ( 0.00 2.2519) ( 0.00 2.3779) ( 0.00 5.1022) CYCLE 2 d-Pmat mean: 0.28E-01 imax= 11: -0.17E+00 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -14.1045) ( 2.00 -0.8951) ( 2.00 -0.3318) ( 0.00 -0.0425) A2 :1...1 ( 0.00 0.8285) E1 :1...2 ( 4.00 -0.5294) ( 0.00 0.0275) CYCLE 3 d-Pmat mean: 0.31E-01 imax= 11: -0.25E+00 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9465) ( 2.00 -0.7562) ( 2.00 -0.2018) ( 0.00 0.0008) A2 :1...1 ( 0.00 0.8938) E1 :1...2 ( 4.00 -0.4034) ( 0.00 0.0727) CYCLE 4 d-Pmat mean: 0.56E-02 imax= 11: 0.43E-01 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9762) ( 2.00 -0.7797) ( 2.00 -0.2225) ( 0.00 -0.0060) A2 :1...1 ( 0.00 0.8838) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0656) CYCLE 5 d-Pmat mean: 0.38E-04 imax= 4: 0.23E-03 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0060) A2 :1...1 ( 0.00 0.8838) E1 :1...2 ( 4.00 -0.4241) ( 0.00 0.0655) CYCLE 6 d-Pmat mean: 0.23E-04 imax= 5: -0.26E-03 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0061) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0654) CYCLE 7 d-Pmat mean: 0.54E-04 imax= 28: -0.50E-03 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0062) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0651) CYCLE 8 d-Pmat mean: 0.17E-04 imax= 34: 0.15E-03 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0062) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0652) CYCLE 9 d-Pmat mean: 0.86E-05 imax= 34: 0.79E-04 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0062) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0653) CYCLE 10 d-Pmat mean: 0.41E-05 imax= 28: 0.37E-04 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0062) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0653) CYCLE 11 d-Pmat mean: 0.95E-05 imax= 34: 0.86E-04 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0061) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0654) CYCLE 12 d-Pmat mean: 0.23E-05 imax= 34: -0.22E-04 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0061) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0654) CYCLE 13 d-Pmat mean: 0.47E-06 imax= 28: 0.43E-05 orbitals (Q,E): --------------- A1 :1...4 ( 2.00 -13.9761) ( 2.00 -0.7796) ( 2.00 -0.2227) ( 0.00 -0.0061) A2 :1...1 ( 0.00 0.8837) E1 :1...2 ( 4.00 -0.4242) ( 0.00 0.0654) SCF CONVERGED CYCLE 14 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A1 1 2.000 -0.13976128440122E+02 -380.310 -1.22E-07 2 2.000 -0.77964596940779E+00 -21.215 1.81E-08 3 2.000 -0.22272369333268E+00 -6.061 1.45E-08 4 0.000 -0.61391691388552E-02 -0.167 5 0.000 0.25443314597648E+00 6.923 6 0.000 0.29322600555339E+00 7.979 7 0.000 0.62829548967150E+00 17.097 8 0.000 0.11496323908341E+01 31.283 9 0.000 0.14056249700291E+01 38.249 10 0.000 0.17205502518597E+01 46.819 11 0.000 0.22580176472309E+01 61.444 12 0.000 0.40806045767036E+01 111.039 13 0.000 0.86500140852199E+01 235.379 A2 1 0.000 0.88373109283596E+00 24.048 E1 1 4.000 -0.42420921820499E+00 -11.543 4.34E-08 2 0.000 0.65353033275471E-01 1.778 3 0.000 0.21410683414897E+00 5.826 4 0.000 0.44320108402912E+00 12.060 5 0.000 0.45990587915010E+00 12.515 6 0.000 0.10521822973096E+01 28.631 7 0.000 0.12329702043353E+01 33.551 8 0.000 0.19378847501090E+01 52.733 9 0.000 0.24254044950724E+01 65.999 10 0.000 0.25052857064201E+01 68.172 11 0.000 0.53404150306942E+01 145.320 HOMO : 3 A1 -0.22272369333268E+00 LUMO : 4 A1 -0.61391691388552E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- A1 1 2.00 -0.13976128440122E+02 -380.3098 A1 2 2.00 -0.77964596940779E+00 -21.2152 E1 1 4.00 -0.42420921820499E+00 -11.5433 A1 3 2.00 -0.22272369333268E+00 -6.0606 A1 4 0.00 -0.61391691388552E-02 -0.1671 E1 2 0.00 0.65353033275471E-01 1.7783 E1 3 0.00 0.21410683414897E+00 5.8261 A1 5 0.00 0.25443314597648E+00 6.9235 A1 6 0.00 0.29322600555339E+00 7.9791 E1 4 0.00 0.44320108402912E+00 12.0601 E1 5 0.00 0.45990587915010E+00 12.5147 A1 7 0.00 0.62829548967150E+00 17.0968 A2 1 0.00 0.88373109283596E+00 24.0475 E1 6 0.00 0.10521822973096E+01 28.6313 A1 8 0.00 0.11496323908341E+01 31.2831 E1 7 0.00 0.12329702043353E+01 33.5508 A1 9 0.00 0.14056249700291E+01 38.2490 A1 10 0.00 0.17205502518597E+01 46.8186 E1 8 0.00 0.19378847501090E+01 52.7325 A1 11 0.00 0.22580176472309E+01 61.4438 E1 9 0.00 0.24254044950724E+01 65.9986 E1 10 0.00 0.25052857064201E+01 68.1723 A1 12 0.00 0.40806045767036E+01 111.0389 E1 11 0.00 0.53404150306942E+01 145.3201 A1 13 0.00 0.86500140852199E+01 235.3789 A1 14 0.00 0.69416833805897E+02 1888.9282 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000133393489 Orthogonalized Fragments: 0.00002384825208 SCF: 0.00001018487295 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 N -0.1749 3.3464 3.7990 0.0295 0.0000 2 H 0.0583 0.8301 0.1115 0.0000 0.0000 3 H 0.0583 0.8301 0.1115 0.0000 0.0000 4 H 0.0583 0.8301 0.1115 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 N 0.5308 1.4623 -0.0577 1.0413 0.3697 0.1617 0.1617 0.2226 0.8720 0.8720 0.8990 0.0194 0.0194 0.5714 0.0137 0.0056 0.0080 0.0137 0.0080 -0.0194 2 H -0.0974 0.5758 0.3517 0.0288 0.0283 0.0544 3 H -0.0974 0.5758 0.3517 0.0280 0.0291 0.0544 4 H -0.0974 0.5758 0.3517 0.0288 0.0283 0.0544 Gross Charges per Atom (Z minus electrons) ========================================== -0.1749 0.0583 0.0583 0.0583 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 5.9192 2 : 0.4186 0.6057 3 : 0.4186 -0.0413 0.6057 4 : 0.4186 -0.0413 -0.0413 0.6057 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 N -0.2956 2 H 0.0986 3 H 0.0986 4 H 0.0986 Sum of these charges (accuracy NumInt/Tails) = 0.00002623 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 N -2.384 -3.079 1.537 -2.529 -3.313 1.158 -2.412 -3.302 1.286 -0.251 2 H -0.084 -1.429 -0.512 -0.094 -1.292 -0.386 -0.115 -1.313 -0.429 0.084 3 H -0.084 -1.429 -0.512 -0.094 -1.292 -0.386 -0.115 -1.313 -0.429 0.084 4 H -0.084 -1.429 -0.512 -0.094 -1.292 -0.386 -0.115 -1.313 -0.429 0.084 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 N 0.348485 0.000000 0.000000 0.328341 0.467434 0.000000 0.000000 0.467434 0.000000 -0.934868 2 H -0.116162 -0.264404 0.457961 0.143303 0.099753 0.546379 0.190937 -0.215699 -0.330712 0.115946 3 H -0.116162 0.528808 0.000000 0.143303 -0.373425 0.000000 -0.381873 0.257479 0.000000 0.115946 4 H -0.116162 -0.264404 -0.457961 0.143303 0.099753 -0.546379 0.190937 -0.215699 0.330712 0.115946 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 N 0.348485 -0.845709 -0.783058 2 H -0.116162 0.281903 0.259566 3 H -0.116162 0.281903 0.263926 4 H -0.116162 0.281903 0.259566 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.2857 Quad. (a.u.) 0.1982 0.0282 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 -0.5624 -0.2107 0.0000 0.0000 -0.2107 0.0000 0.4215 MDC-d 0.0000 0.0000 0.0000 1.3649 0.5114 0.0000 0.0000 0.5114 0.0000 -1.0229 MDC-q 0.0000 0.0199 0.0000 1.2638 0.4841 0.0000 0.0075 0.4630 0.0000 -0.9471 Fit.Dens. 0.0000 0.0000 0.0000 1.3649 1.2343 0.0000 0.0000 1.2343 0.0000 -2.4687 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 1.32239015 Magnitude: 1.32239015 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 1.13903173 0.00000000 0.00000000 1.13903173 0.00000000 -2.27806346 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A1 === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 1.0002 0.0493 -0.0163 0.0211 -0.2450 0.2427 0.2676 -0.4755 0.3503 -1.3384 2 0.0018 -0.6296 -0.3504 0.4327 -1.7640 1.4275 1.4576 -2.1532 2.1725 -7.6051 3 0.0005 0.0683 -0.0348 0.0193 -0.4811 0.5886 0.1867 0.1230 0.9139 -3.9613 4 0.0002 -0.0001 0.0010 0.0023 0.0255 -0.0286 -0.0340 0.0441 -0.0324 0.2284 5 -0.0001 0.0022 -0.0007 0.0008 -0.0121 0.0124 0.0137 -0.0235 0.0175 -0.0720 6 0.0009 -0.1047 0.8534 0.0819 -0.5215 0.2335 1.3282 0.4953 1.1277 -1.8105 7 0.0002 -0.0324 -0.0211 0.0849 0.3691 -1.1407 -0.8551 -0.7858 -0.5122 1.0344 8 -0.0008 0.0042 -0.0005 -0.0100 -0.0399 0.0384 0.1238 -0.0143 0.0433 -0.1850 9 0.0002 -0.0104 -0.0211 -0.0180 0.0106 0.0529 0.1910 0.0372 -0.5172 0.1634 10 -0.0011 -0.3140 0.1547 -0.4815 1.7218 -0.9311 -1.0117 0.4753 -1.4223 5.1866 11 0.0001 -0.0866 0.0371 0.4783 0.6061 0.1289 -0.1995 -0.1353 -0.1337 -0.1720 12 0.0003 -0.0643 0.0215 0.0110 -0.2767 0.1525 0.3193 -0.2411 -0.4220 -1.5033 13 0.0001 0.0571 -0.0195 -0.1566 0.0693 0.4446 0.7814 -1.2243 1.0677 -2.1387 14 -0.0001 -0.0144 -0.0785 0.0162 0.0990 -0.0392 0.9654 1.2245 0.4829 0.1764 MOs : 11 12 13 14 occup: 0.00 0.00 0.00 0.00 CF+SFO 1 -1.1037 -1.0704 -0.6633 0.3703 2 -6.3752 -6.1358 -3.9834 2.2422 3 -2.9502 -2.7718 -2.2036 1.2579 4 0.1617 0.2095 -1.0173 0.1071 5 -0.0580 -0.0572 -0.0524 -1.0200 6 -0.5775 -1.2442 -0.9694 0.5574 7 -0.1699 0.4727 0.6377 -0.3828 8 0.1230 -1.2207 -0.2254 0.1028 9 -1.2192 -0.4412 -0.1549 0.0795 10 4.2909 4.1476 2.9606 -1.6897 11 0.1215 0.1719 -0.1311 0.0915 12 -0.3894 -0.4781 -0.7075 0.4080 13 -1.6757 -1.8750 -0.8749 0.4702 14 1.4198 0.5478 0.0621 -0.0152 === A2 === MOs expanded in CFs+SFOs ======================== MOs : 1 occup: 0.00 CF+SFO 1 1.6047 === E1:1 === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.5732 -0.7882 1.1716 0.4654 -1.3256 2.5676 -1.3878 1.0190 4.3170 -0.5246 2 -0.1236 0.3345 -0.7841 -1.2754 1.6377 -2.4131 0.4339 -0.9335 -2.4640 0.3599 3 0.0160 -0.0287 0.0759 0.0735 -0.1381 0.2265 -0.1364 0.0847 0.2903 -0.3176 4 0.0162 -0.0043 0.0191 -0.0470 0.0888 -0.1774 -0.3401 0.7618 -0.9829 -0.6927 5 0.0265 0.0103 -0.0050 -0.0714 -0.0074 -0.0295 -0.2735 -1.0742 -0.7642 -0.3674 6 0.6059 -2.3188 1.6593 2.3970 -2.7977 3.2037 -2.1628 1.2011 8.8845 -0.7094 7 0.0864 1.5923 0.4521 -1.6793 1.2424 -0.6791 0.8009 -0.3212 -1.7007 0.0452 8 0.0510 0.2759 -0.2233 -0.3045 0.4115 -0.6122 -0.1223 -0.1176 -1.8583 1.1460 9 0.0240 -0.0003 -0.1548 -0.4824 -0.3938 1.4264 -0.0519 0.8621 -0.9368 -0.0120 10 0.0525 -0.0074 -0.0834 0.2042 -0.7790 0.0328 -1.1994 0.4790 3.0484 -0.7019 11 0.0269 0.0105 -0.0229 0.5309 0.4667 1.1939 -0.7878 -0.4491 1.1347 -0.3160 MOs : 11 occup: 0.00 CF+SFO 1 -3.5338 2 1.5331 3 -1.6601 4 0.9724 5 0.7274 6 -6.5535 7 0.3560 8 0.8391 9 0.7119 10 -2.5569 11 -1.0001 === E1:2 === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.5732 -0.7882 1.1716 0.4654 -1.3256 2.5676 -1.3878 1.0190 4.3170 -0.5246 2 -0.1236 0.3345 -0.7841 -1.2754 1.6377 -2.4131 0.4339 -0.9335 -2.4640 0.3599 3 0.0160 -0.0287 0.0759 0.0735 -0.1381 0.2265 -0.1364 0.0847 0.2903 -0.3176 4 0.0162 -0.0043 0.0191 -0.0470 0.0888 -0.1774 -0.3401 0.7618 -0.9829 -0.6927 5 0.0265 0.0103 -0.0050 -0.0714 -0.0074 -0.0295 -0.2735 -1.0742 -0.7642 -0.3674 6 0.6059 -2.3188 1.6593 2.3970 -2.7977 3.2037 -2.1628 1.2011 8.8845 -0.7094 7 0.0864 1.5923 0.4521 -1.6793 1.2424 -0.6791 0.8009 -0.3212 -1.7007 0.0452 8 0.0510 0.2759 -0.2233 -0.3045 0.4115 -0.6122 -0.1223 -0.1176 -1.8583 1.1460 9 0.0240 -0.0003 -0.1548 -0.4824 -0.3938 1.4264 -0.0519 0.8621 -0.9368 -0.0120 10 0.0525 -0.0074 -0.0834 0.2042 -0.7790 0.0328 -1.1994 0.4790 3.0484 -0.7019 11 0.0269 0.0105 -0.0229 0.5309 0.4667 1.1939 -0.7878 -0.4491 1.1347 -0.3160 MOs : 11 occup: 0.00 CF+SFO 1 -3.5338 2 1.5331 3 -1.6601 4 0.9724 5 0.7274 6 -6.5535 7 0.3560 8 0.8391 9 0.7119 10 -2.5569 11 -1.0001 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 4.887755342384290 133.0026 3067.11 12832.80 Delta V^Pauli Coulomb: -2.308139162410995 -62.8077 -1448.38 -6060.02 Delta V^Pauli LDA-XC: -0.631003770630755 -17.1705 -395.96 -1656.70 Delta V^Pauli GGA-Exchange: 0.033436002548344 0.9098 20.98 87.79 Delta V^Pauli GGA-Correlation: -0.009009448027547 -0.2452 -5.65 -23.65 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 1.973038963863337 53.6891 1238.10 5180.21 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 1.973038963863337 53.6891 1238.10 5180.21 Electrostatic Interaction: -0.331731386018742 -9.0269 -208.16 -870.96 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 1.641307577844595 44.6623 1029.94 4309.25 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A1: -0.845477574344230 -23.0066 -530.55 -2219.80 A2: 0.000000000000000 0.0000 0.00 0.00 E1: -1.504082128959390 -40.9282 -943.83 -3948.97 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -2.349559703303620 -63.9348 -1474.37 -6168.77 Alternative Decomposition Orb.Int. Kinetic: -4.170647623923953 -113.4891 -2617.12 -10950.03 Coulomb: 1.842030580997103 50.1242 1155.89 4836.25 XC: -0.020942660376798 -0.5699 -13.14 -54.98 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -2.349559703303648 -63.9348 -1474.37 -6168.77 Residu (E=Steric+OrbInt+Res): 0.000000517096569 0.0000 0.00 0.00 Total Bonding Energy: -0.708251608362456 -19.2725 -444.43 -1859.51 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -0.331731386018742 -9.0269 -208.16 -870.96 Kinetic Energy: 0.717107718460337 19.5135 449.99 1882.77 Coulomb (Steric+OrbInt) Energy: -0.466108064317323 -12.6834 -292.49 -1223.77 XC Energy: -0.627519876486756 -17.0757 -393.77 -1647.55 -------------------- ----------- ---------- ----------- Total Bonding Energy: -0.708251608362485 -19.2725 -444.43 -1859.51 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0002876711 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -6.301692411311290 -171.4778 -3954.37 -16545.09 Exchange GGA: -0.828818888286508 -22.5533 -520.09 -2176.06 Correlation LDA: -0.577979929259912 -15.7276 -362.69 -1517.49 Correlation GGA: 0.305623621727730 8.3164 191.78 802.41 -------------------- ----------- ---------- ----------- Total XC: -7.402867607129979 -201.4423 -4645.37 -19436.23 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A1 === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99999999999999E-01 2 -1.49186218934005E-16 1.00000000000000E+00 3 2.22044604925031E-16 2.25514051876985E-17 1.00000000000000E+00 4 4.60569082871842E-16 8.02716183453955E-16 3.13638004456607E-15 1.00000000000001E+00 5 9.69710423071035E-16 -8.28804798229388E-17 -2.16493489801906E-15 -1.07995209996936E-14 6 -1.45716771982052E-16 1.63850053316872E-17 3.01055838244912E-16 -1.80858474897738E-17 7 5.20417042793042E-18 -8.44593492366208E-17 1.66533453693773E-16 -1.76941794549634E-16 8 4.33680868994202E-19 -1.12831564837851E-16 4.49293380277993E-16 1.75207071073658E-16 9 -6.07153216591882E-17 -8.82811618946322E-17 -4.99600361081320E-16 9.02056207507940E-17 10 1.28106857188201E-01 9.73259736440527E-01 7.21950682118742E-01 8.12757824988928E-02 11 6.47217165703391E-03 -1.58160929843858E-01 -5.79918180279125E-01 -2.83205474844737E-01 12 -1.04181121706773E-01 -3.20747489184001E-01 -5.87392856083006E-02 -5.52947053008010E-02 13 -2.35626066672757E-01 -9.50897420075645E-01 8.64920373995491E-02 1.94495726875592E-01 14 8.33064102761316E-02 3.36193069493256E-01 -3.05795587685655E-02 -6.87646364803740E-02 column 5 6 7 8 row 5 1.00000000000001E+00 6 1.56463926016814E-17 9.99999999999999E-01 7 -7.63278329429795E-17 4.12877739809636E-17 1.00000000000000E+00 8 -3.35668992601512E-16 -5.09558080409242E-17 4.66640615037761E-16 1.00000000000000E+00 9 2.93168267440080E-16 1.10453096321961E-18 -1.17961196366423E-16 -3.72098185597025E-16 10 -5.02411779639525E-02 2.59357587639489E-01 -1.99102153066010E-01 4.99082845145667E-02 11 1.63697883417726E-01 1.60547254512293E-01 1.96272538184832E-02 1.18367886757672E-01 12 2.61560816474081E-02 -1.86174720137788E-02 1.43234319090738E-01 8.68714973753077E-02 13 -1.04397425084056E-01 -2.93090352932571E-01 -5.55633793803839E-03 -1.37156550148791E-01 14 3.69100704715438E-02 -7.64896786822370E-01 7.13336861709423E-01 -8.56190304679210E-02 column 9 10 11 12 row 9 1.00000000000000E+00 10 1.45405083440806E-01 1.76014799073711E+00 11 1.42491998333413E-01 -7.01730412723151E-01 2.03182965332419E+00 12 1.69210772930583E-01 -1.43928799167599E-01 -3.02759498278734E-01 1.21930546542239E+00 13 1.91223609118043E-01 -7.30665728640842E-01 -1.59291165419025E-01 4.26828121012678E-01 14 3.48410233680895E-01 -2.82759926584220E-16 5.34294830600857E-16 9.02056207507940E-17 column 13 14 row 13 1.61798077401923E+00 14 -7.21644966006352E-16 1.60847994564287E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 6 7 occup: 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ------ 1: 100.02 0.00 0.00 0.00 -0.01 0.01 -0.01 2: 0.00 60.44 7.73 1.70 22.59 2.28 -2.37 3: 0.00 -0.68 -0.19 -1.19 -20.67 -7.51 -7.63 6: 0.00 2.14 82.33 0.55 3.57 -2.11 8.02 7: 0.00 -0.03 0.22 1.73 2.54 109.66 -6.20 8: 0.00 -0.01 0.00 -0.04 -0.30 -0.14 -1.39 9: 0.00 0.08 0.04 0.08 0.37 0.17 10.61 10: -0.01 34.66 1.73 30.39 50.33 -5.91 12.61 11: 0.00 -0.84 0.64 60.38 34.15 3.48 0.07 12: 0.00 -1.33 0.17 -0.29 1.67 -3.06 10.24 13: 0.00 5.31 0.12 6.48 3.45 0.73 28.56 14: 0.00 0.26 7.22 0.27 2.25 2.18 47.53 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.36 -0.02 0.00 0.00 1.69 0.00 0.00 0.00 0.73 0.00 -0.02 0.11 0.15 === A2 === ====== SFO Overlap Matrix (valence part only) column 1 row 1 3.88353111565007E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 occup: 0.00 CF+SFO ---- ------ 1: 100.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 === E1:1 === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00000000000000E+00 2 -8.32667268468867E-17 1.00000000000000E+00 3 -3.60822483003176E-16 3.05311331771918E-16 9.99999999999999E-01 4 2.49800180540660E-16 -6.24500451351651E-16 1.73472347597681E-16 1.00000000000000E+00 5 1.94289029309402E-16 -3.60822483003176E-16 -3.33066907387547E-16 -5.41233724504764E-16 6 -5.18715078817700E-01 3.98204232081184E-01 -9.98165504670450E-02 2.37445536395087E-01 7 -3.21094449313190E-01 -3.92545003373332E-02 -2.36735729491637E-01 2.32688487745073E-01 8 3.72349371032434E-02 -2.86468584908973E-01 -1.73742962440856E-01 2.76320069364543E-01 9 -5.91461228600221E-01 6.39784952808907E-01 -3.32073036662717E-02 -4.07613457823738E-01 10 -1.67685837266757E-01 -3.28677816437869E-01 -2.00259855079283E-01 -2.96242302801766E-01 11 -2.07246176058924E-01 -3.92892423478400E-03 -9.69843266944945E-02 1.16048508940552E-01 column 5 6 7 8 row 5 1.00000000000000E+00 6 1.67899380170338E-01 6.19926004631444E-01 7 1.64535638185951E-01 3.50865206361575E-01 4.84085173337912E-01 8 1.95387831160305E-01 7.19643995837990E-02 1.51379749139356E-01 8.90347267288812E-01 9 1.41435250801764E-01 4.62113582146316E-01 1.00744578773348E-01 -2.69949806361999E-01 10 1.12771178258394E-01 -2.31056791073157E-01 -5.03722893866600E-02 1.34974903180978E-01 11 -3.98317418234448E-01 -1.80411241501588E-16 -4.02455846426619E-16 -2.41126563160776E-16 column 9 10 11 row 9 1.24149181258188E+00 10 1.88244480718676E-01 7.55341244626003E-01 11 -5.96744875736022E-16 -3.88578058618805E-16 6.95760027178564E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 54.00 6.87 31.38 -5.07 -1.17 2: -1.21 -24.36 11.66 69.58 58.83 3: -0.14 0.64 -1.02 1.53 1.39 4: 0.28 0.05 1.03 -1.15 2.42 5: 0.40 -0.07 -0.14 1.87 0.39 6: 40.19 72.28 32.37 -41.97 -28.68 7: 3.93 39.29 17.91 36.34 11.82 8: 0.63 5.51 -6.23 -4.50 -4.82 9: 1.37 0.01 8.38 30.12 4.53 10: 0.20 -0.38 4.07 -2.34 26.38 11: 0.34 0.18 0.59 15.60 28.91 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.08 -0.02 0.00 0.01 0.01 0.80 0.08 0.01 0.03 0.00 0.01 === E1:2 === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00000000000000E+00 2 -8.32667268468867E-17 1.00000000000000E+00 3 -3.60822483003176E-16 3.05311331771918E-16 9.99999999999999E-01 4 2.49800180540660E-16 -6.24500451351651E-16 1.73472347597681E-16 1.00000000000000E+00 5 1.94289029309402E-16 -3.60822483003176E-16 -3.33066907387547E-16 -5.41233724504764E-16 6 -5.18715078817700E-01 3.98204232081184E-01 -9.98165504670450E-02 2.37445536395087E-01 7 -3.21094449313190E-01 -3.92545003373332E-02 -2.36735729491637E-01 2.32688487745073E-01 8 3.72349371032434E-02 -2.86468584908973E-01 -1.73742962440856E-01 2.76320069364543E-01 9 -5.91461228600221E-01 6.39784952808907E-01 -3.32073036662717E-02 -4.07613457823738E-01 10 -1.67685837266757E-01 -3.28677816437869E-01 -2.00259855079283E-01 -2.96242302801766E-01 11 -2.07246176058924E-01 -3.92892423478400E-03 -9.69843266944945E-02 1.16048508940552E-01 column 5 6 7 8 row 5 1.00000000000000E+00 6 1.67899380170338E-01 6.19926004631444E-01 7 1.64535638185951E-01 3.50865206361575E-01 4.84085173337912E-01 8 1.95387831160305E-01 7.19643995837990E-02 1.51379749139356E-01 8.90347267288812E-01 9 1.41435250801764E-01 4.62113582146316E-01 1.00744578773348E-01 -2.69949806361999E-01 10 1.12771178258394E-01 -2.31056791073157E-01 -5.03722893866600E-02 1.34974903180978E-01 11 -3.98317418234448E-01 -1.80411241501588E-16 -4.02455846426619E-16 -2.41126563160776E-16 column 9 10 11 row 9 1.24149181258188E+00 10 1.88244480718676E-01 7.55341244626003E-01 11 -5.96744875736022E-16 -3.88578058618805E-16 6.95760027178564E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 54.00 6.87 31.38 -5.07 -1.17 2: -1.21 -24.36 11.66 69.58 58.83 3: -0.14 0.64 -1.02 1.53 1.39 4: 0.28 0.05 1.03 -1.15 2.42 5: 0.40 -0.07 -0.14 1.87 0.39 6: 40.19 72.28 32.37 -41.97 -28.68 7: 3.93 39.29 17.91 36.34 11.82 8: 0.63 5.51 -6.23 -4.50 -4.82 9: 1.37 0.01 8.38 30.12 4.53 10: 0.20 -0.38 4.07 -2.34 26.38 11: 0.34 0.18 0.59 15.60 28.91 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.08 -0.02 0.00 0.01 0.01 0.80 0.08 0.01 0.03 0.00 0.01 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -21.215 2.00 2 A1 60.44% 2 S -18.690 2.00 1 N 34.66% 1 S -6.630 1.00 2 H 5.31% 1 P:x 10.870 0.00 2 H 2.14% 1 P:z -7.213 1.00 1 N -1.33% 3 S 41.233 0.00 2 H -11.543 2.00 1 E1:1 54.00% 1 P:x -7.213 1.00 1 N 40.19% 1 S -6.630 1.00 2 H 3.93% 2 S 2.533 0.00 2 H 1.37% 1 P:x 10.870 0.00 2 H -1.21% 2 P:x 7.807 0.00 1 N -11.543 2.00 1 E1:2 54.00% 1 P:y -7.213 1.00 1 N 40.19% 1 S -6.630 1.00 2 H 3.93% 2 S 2.533 0.00 2 H 1.37% 1 P:x 10.870 0.00 2 H -1.21% 2 P:y 7.807 0.00 1 N -6.061 2.00 3 A1 82.33% 1 P:z -7.213 1.00 1 N 7.73% 2 S -18.690 2.00 1 N 7.22% 1 P:z 10.870 0.00 2 H 1.73% 1 S -6.630 1.00 2 H -0.167 0.00 4 A1 60.38% 2 S 2.533 0.00 2 H 30.39% 1 S -6.630 1.00 2 H 6.48% 1 P:x 10.870 0.00 2 H 1.73% 2 P:z 7.807 0.00 1 N 1.70% 2 S -18.690 2.00 1 N -1.19% 3 S 14.025 0.00 1 N 1.778 0.00 2 E1:1 72.28% 1 S -6.630 1.00 2 H 39.29% 2 S 2.533 0.00 2 H -24.36% 2 P:x 7.807 0.00 1 N 6.87% 1 P:x -7.213 1.00 1 N 5.51% 3 S 41.233 0.00 2 H 1.778 0.00 2 E1:2 72.28% 1 S -6.630 1.00 2 H 39.29% 2 S 2.533 0.00 2 H -24.36% 2 P:y 7.807 0.00 1 N 6.87% 1 P:y -7.213 1.00 1 N 5.51% 3 S 41.233 0.00 2 H =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) N 18.42084716 2) H 1.06140633 3) H 1.06140633 4) H 1.06140633 ======================== No memory problems found ======================== Maximum number of active allocate calls: 667 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 3.11 System= 0.45 Elapsed= 4.20 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.03 0.00 0.00 0.00 0.13 1 INIT ................ 0.01 0.35 0.00 0.43 0.03 0.67 1 GEOMET ................ 0.05 1.51 0.35 76.62 0.41 9.66 1 FRAGM ................ 0.06 1.95 0.00 0.87 0.10 2.43 1 INPUTA ................ 0.00 0.03 0.00 0.00 0.00 0.03 1 ATDEN ................ 0.01 0.47 0.00 0.87 0.02 0.44 1 MAINSY ................ 0.03 0.82 0.00 0.87 0.07 1.69 1 SYMFIT ................ 0.00 0.09 0.00 0.00 0.00 0.05 1 CORORT ................ 0.00 0.03 0.00 0.00 0.00 0.02 1 SYMORB ................ 0.01 0.25 0.00 0.00 0.01 0.20 1 FITINT ................ 0.09 2.89 0.00 0.43 0.09 2.22 1 CLSMAT ................ 0.00 0.09 0.00 0.00 0.00 0.07 1 ORTHON ................ 0.01 0.44 0.00 0.22 0.01 0.35 1 ETALOW ................ 0.00 0.09 0.00 0.00 0.00 0.06 1 GENPT ................ 0.33 10.56 0.04 9.09 0.38 9.13 1 PTBAS ................ 0.04 1.23 0.00 0.65 0.04 1.01 14 FOCKY ................ 0.13 57.73 0.00 3.46 0.13 43.68 14 FOCKTR ................ 0.00 0.72 0.00 0.22 0.00 0.51 14 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 14 SDIIS ................ 0.00 0.79 0.00 0.65 0.00 0.67 14 EMERGE ................ 0.01 2.55 0.00 0.87 0.01 4.14 1 COREPS ................ 0.12 3.90 0.00 0.22 0.13 3.00 1 TOTEN ................ 0.36 11.63 0.01 1.52 0.37 8.81 1 POPAN ................ 0.00 0.16 0.00 0.43 0.09 2.25 1 DEBYE ................ 0.01 0.35 0.00 0.00 0.01 0.26 1 INPUTE ................ 0.00 0.09 0.00 0.00 0.01 0.31 1 SYMORE ................ 0.00 0.06 0.00 0.22 0.00 0.08 2 METS ................ 0.00 0.03 0.00 0.22 0.00 0.05 1 CETS ................ 0.01 0.28 0.00 0.00 0.09 2.25 1 ELNRGY ................ 0.00 0.16 0.00 0.43 0.01 0.16 1 POPUL ................ 0.01 0.44 0.00 0.43 0.21 5.00 1 QMPOT ................ 0.00 0.03 0.00 0.00 0.01 0.19 1 EXIT PROCEDURE ......... 0.01 0.25 0.01 1.30 0.02 0.43 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 1.6% of 8923 *4k bytes Output: 7.1% of 3273 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 33138 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:33:30> ADF 2007.01 RunTime: Oct30-2007 10:33:30 <10:33:30> Nitrogen (TZP) <10:33:31> RunType : CREATE <10:33:31> Net Charge: 0 (Nuclei minus Electrons) <10:33:31> Symmetry : ATOM <10:33:31> >>>> CORORT <10:33:31> >>>> FITINT <10:33:31> >>>> CLSMAT <10:33:31> >>>> ORTHON <10:33:31> >>>> GENPT <10:33:31> Acc.Num.Int.= 10.000 <10:33:31> Block Length= 55 <10:33:31> >>>> PTBAS <10:33:31> >>>> CYCLE <10:33:31> 1 <10:33:31> 2 ErrMat 6.58802070 MaxEl 4.30104646 <10:33:31> 3 ErrMat 2.44171390 MaxEl -1.92860458 <10:33:31> 4 ErrMat 1.91529247 MaxEl -1.52007578 <10:33:31> 5 ErrMat 1.34839496 MaxEl -1.06132489 <10:33:31> 6 ErrMat 0.15512057 MaxEl -0.10113091 <10:33:31> 7 ErrMat 0.03087258 MaxEl 0.02064769 <10:33:31> 8 ErrMat 0.00047102 MaxEl -0.00026569 <10:33:31> 9 ErrMat 0.00001568 MaxEl 0.00000957 <10:33:31> 10 ErrMat 0.00000141 MaxEl 0.00000093 <10:33:31> 11 ErrMat 0.00000000 MaxEl 0.00000000 <10:33:31> SCF converged <10:33:31> 12 ErrMat 0.00000000 MaxEl 0.00000000 <10:33:31> Solutions with partially occupied orbitals may not be <10:33:31> lowest in energy. You might consider lowering the <10:33:31> symmetry in the input and explicitly specifying integer <10:33:31> occupations. In that case always check that you obtain <10:33:31> an aufbau solution. <10:33:31> >>>> COREPS <10:33:31> >>>> POPAN <10:33:31> >>>> DEBYE <10:33:31> NORMAL TERMINATION <10:33:31> END <10:33:32> ADF 2007.01 RunTime: Oct30-2007 10:33:32 <10:33:32> Hydrogen (TZP) <10:33:32> RunType : CREATE <10:33:32> Net Charge: 0 (Nuclei minus Electrons) <10:33:32> Symmetry : ATOM <10:33:32> >>>> CORORT <10:33:32> >>>> FITINT <10:33:32> >>>> CLSMAT <10:33:32> >>>> ORTHON <10:33:32> >>>> GENPT <10:33:32> Acc.Num.Int.= 10.000 <10:33:32> Block Length= 35 <10:33:32> >>>> PTBAS <10:33:32> >>>> CYCLE <10:33:32> 1 <10:33:32> 2 ErrMat 0.00258236 MaxEl -0.00252947 <10:33:32> 3 ErrMat 0.00050184 MaxEl 0.00048160 <10:33:32> 4 ErrMat 0.00000635 MaxEl 0.00000531 <10:33:32> 5 ErrMat 0.00000001 MaxEl -0.00000001 <10:33:32> SCF converged <10:33:32> 6 ErrMat 0.00000000 MaxEl 0.00000000 <10:33:32> Solutions with partially occupied orbitals may not be <10:33:32> lowest in energy. You might consider lowering the <10:33:32> symmetry in the input and explicitly specifying integer <10:33:32> occupations. In that case always check that you obtain <10:33:32> an aufbau solution. <10:33:32> >>>> COREPS <10:33:32> >>>> POPAN <10:33:32> >>>> DEBYE <10:33:32> NORMAL TERMINATION <10:33:32> END <10:33:33> ADF 2007.01 RunTime: Oct30-2007 10:33:33 <10:33:33> NH3 <10:33:33> RunType : SINGLE POINT <10:33:33> Net Charge: 0 (Nuclei minus Electrons) <10:33:33> Symmetry : C(3V) <10:33:33> >>>> FRAGM <10:33:33> >>>> CORORT <10:33:33> >>>> FITINT <10:33:33> >>>> CLSMAT <10:33:33> >>>> ORTHON <10:33:33> >>>> GENPT <10:33:33> Acc.Num.Int.= 5.000 <10:33:34> Block Length= 127 <10:33:34> >>>> PTBAS <10:33:34> >>>> CYCLE <10:33:34> 1 <10:33:34> 2 ErrMat 0.87757038 MaxEl -0.35869161 <10:33:34> 3 ErrMat 0.40462878 MaxEl -0.16785264 <10:33:34> 4 ErrMat 0.10168848 MaxEl 0.04249728 <10:33:34> 5 ErrMat 0.00190855 MaxEl 0.00099840 <10:33:34> 6 ErrMat 0.00049538 MaxEl -0.00025785 <10:33:35> 7 ErrMat 0.00024412 MaxEl 0.00012274 <10:33:35> 8 ErrMat 0.00010587 MaxEl 0.00003939 <10:33:35> 9 ErrMat 0.00004983 MaxEl -0.00002574 <10:33:35> 10 ErrMat 0.00003196 MaxEl -0.00001648 <10:33:35> 11 ErrMat 0.00002222 MaxEl -0.00001146 <10:33:35> 12 ErrMat 0.00000677 MaxEl 0.00000351 <10:33:36> 13 ErrMat 0.00000172 MaxEl -0.00000089 <10:33:36> SCF converged <10:33:36> 14 ErrMat 0.00000013 MaxEl -0.00000007 <10:33:36> >>>> COREPS <10:33:36> >>>> TOTEN <10:33:36> >>>> POPAN <10:33:36> >>>> DEBYE <10:33:36> >>>> AMETS <10:33:36> Bond Energy LDA -0.74382107 a.u. <10:33:36> Bond Energy LDA -20.24040112 eV <10:33:36> + GGA-X -0.68194727 a.u. <10:33:36> + GGA-X -18.55672950 eV <10:33:36> + GGA-XC -0.70825161 a.u. <10:33:36> + GGA-XC -19.27250686 eV <10:33:36> >>>> POPUL <10:33:37> NORMAL TERMINATION <10:33:37> END cclib-1.1/data/ADF/basicADF2007.01/dvb_gopt_b.adfin0000664000175000017500000000205612106006175021105 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_gopt_b.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 0 0 atoms C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.391558 C 1.199912 0.000000 2.091623 C 2.381427 0.000000 1.405722 C 2.381427 0.000000 0.014165 H -0.949187 0.000000 1.937349 H 1.193861 0.000000 3.187592 H 3.330614 0.000000 -0.531626 C 3.669632 0.000000 2.146185 C 4.871380 0.000000 1.546808 H 4.930305 0.000000 0.444834 H 3.585803 0.000000 3.241279 H 5.787099 0.000000 2.100305 C -1.288205 0.000000 -0.740463 H -1.204377 0.000000 -1.835557 C -2.489953 0.000000 -0.141086 H -2.548878 0.000000 0.960888 H -3.405672 0.000000 -0.694583 C 1.181515 0.000000 -0.685901 H 1.187566 0.000000 -1.781870 end XC GGA Blyp end EPrint SCF Err1 End geometry end end input eor mv -f TAPE21 dvb_gopt_b.t21 cclib-1.1/data/ADF/basicADF2007.01/dvb_gopt.adfin0000664000175000017500000000177212106006175020610 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_gopt.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 0 0 atoms C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.391558 C 1.199912 0.000000 2.091623 C 2.381427 0.000000 1.405722 C 2.381427 0.000000 0.014165 H -0.949187 0.000000 1.937349 H 1.193861 0.000000 3.187592 H 3.330614 0.000000 -0.531626 C 3.669632 0.000000 2.146185 C 4.871380 0.000000 1.546808 H 4.930305 0.000000 0.444834 H 3.585803 0.000000 3.241279 H 5.787099 0.000000 2.100305 C -1.288205 0.000000 -0.740463 H -1.204377 0.000000 -1.835557 C -2.489953 0.000000 -0.141086 H -2.548878 0.000000 0.960888 H -3.405672 0.000000 -0.694583 C 1.181515 0.000000 -0.685901 H 1.187566 0.000000 -1.781870 end XC GGA Blyp end geometry end end input eor cclib-1.1/data/ADF/basicADF2007.01/dvb_td.adfout0000664000175000017500000065201012106006175020444 0ustar noelnoel00000000000000(INPUT FILE) Create H file=/adf2007.01/atomicdata/SZ/H XC GGA Blyp End allowed End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200806121756 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * **************************** pentium_linux_ifc ****************************** ADF 2007.01 RunTime: Jul20-2008 18:24:54 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707834E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707834E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.13 System= 0.20 Elapsed= 3.52 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.02 1.86 1 INIT ................ 0.01 7.69 0.05 25.00 0.86 24.28 1 GEOMET ................ 0.01 7.69 0.13 65.00 1.15 32.77 1 INPUTA ................ 0.01 7.69 0.00 0.00 0.13 3.76 1 MAINSY ................ 0.02 15.38 0.01 5.00 0.28 7.99 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.03 0.78 1 CORORT ................ 0.00 0.00 0.00 0.00 0.01 0.26 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.05 1.35 1 FITINT ................ 0.01 7.69 0.00 0.00 0.08 2.23 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.07 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.02 0.43 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.03 0.75 1 GENPT ................ 0.00 0.00 0.01 5.00 0.16 4.43 1 PTBAS ................ 0.01 7.69 0.00 0.00 0.03 0.99 3 FOCKY ................ 0.02 46.15 0.00 0.00 0.11 8.99 3 FOCKTR ................ 0.00 0.00 0.00 0.00 0.01 1.22 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 3 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 0.41 3 EMERGE ................ 0.00 0.00 0.00 0.00 0.02 1.63 1 COREPS ................ 0.00 0.00 0.00 0.00 0.03 0.89 1 POPAN ................ 0.00 0.00 0.00 0.00 0.01 0.28 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.05 1.46 1 QMPOT ................ 0.00 0.00 0.00 0.00 0.05 1.40 1 EXIT PROCEDURE ......... 0.00 0.00 0.00 0.00 0.06 1.75 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 67108864 Number of records fitting in memory: 16225 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <18:24:54> ADF 2007.01 RunTime: Jul20-2008 18:24:54 <18:24:54> Hydrogen (SZ) <18:24:54> RunType : CREATE <18:24:55> Net Charge: 0 (Nuclei minus Electrons) <18:24:55> Symmetry : ATOM <18:24:56> >>>> CORORT <18:24:56> >>>> FITINT <18:24:56> >>>> CLSMAT <18:24:56> >>>> ORTHON <18:24:56> >>>> GENPT <18:24:56> Acc.Num.Int.= 10.000 <18:24:56> Block Length= 34 <18:24:56> >>>> PTBAS <18:24:56> >>>> CYCLE <18:24:56> 1 <18:24:56> 2 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:56> SCF converged <18:24:57> 3 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> Solutions with partially occupied orbitals may not be <18:24:57> lowest in energy. You might consider lowering the <18:24:57> symmetry in the input and explicitly specifying integer <18:24:57> occupations. In that case always check that you obtain <18:24:57> an aufbau solution. <18:24:57> >>>> COREPS <18:24:57> >>>> POPAN <18:24:57> >>>> DEBYE <18:24:57> NORMAL TERMINATION <18:24:57> END (INPUT FILE) Create C file=/adf2007.01/atomicdata/SZ/C XC GGA Blyp End allowed End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200806121756 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * **************************** pentium_linux_ifc ****************************** ADF 2007.01 RunTime: Jul20-2008 18:24:57 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.18E-15 imax= 2: -0.89E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783322E+01 -265.587 -1.06E-12 2 2.000 -0.36369143932922E+00 -9.897 -1.00E-12 P 1 2.000 -0.24432272454954E-01 -0.665 -9.62E-13 Partially Occupied: 1 P -0.24432272454954E-01 HOMO : 2 S -0.36369143932922E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783322E+01 -265.5869 S 2 2.00 -0.36369143932922E+00 -9.8965 P 1 2.00 -0.24432272454954E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.18 System= 0.15 Elapsed= 0.62 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.95 1 INIT ................ 0.00 0.00 0.01 6.67 0.02 3.84 1 GEOMET ................ 0.01 5.56 0.14 93.33 0.18 29.62 1 INPUTA ................ 0.01 5.56 0.00 0.00 0.01 1.02 1 MAINSY ................ 0.00 0.00 0.00 0.00 0.04 6.16 1 SYMFIT ................ 0.01 5.56 0.00 0.00 0.00 0.27 1 CORORT ................ 0.01 5.56 0.00 0.00 0.01 1.51 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.45 1 FITINT ................ 0.02 11.11 0.00 0.00 0.03 4.61 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.43 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.02 2.94 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.00 0.40 1 GENPT ................ 0.02 11.11 0.00 0.00 0.03 4.96 1 PTBAS ................ 0.01 5.56 0.00 0.00 0.01 2.20 3 FOCKY ................ 0.02 38.89 0.00 0.00 0.03 16.73 3 FOCKTR ................ 0.00 0.00 0.00 0.00 0.00 1.04 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.03 3 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 1.37 3 EMERGE ................ 0.00 0.00 0.00 0.00 0.01 3.35 1 COREPS ................ 0.02 11.11 0.00 0.00 0.03 4.56 1 POPAN ................ 0.00 0.00 0.00 0.00 0.01 1.89 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.60 1 QMPOT ................ 0.00 0.00 0.00 0.00 0.01 1.64 1 EXIT PROCEDURE ......... 0.00 0.00 0.00 0.00 0.06 9.45 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 67108864 Number of records fitting in memory: 16225 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <18:24:54> ADF 2007.01 RunTime: Jul20-2008 18:24:54 <18:24:54> Hydrogen (SZ) <18:24:54> RunType : CREATE <18:24:55> Net Charge: 0 (Nuclei minus Electrons) <18:24:55> Symmetry : ATOM <18:24:56> >>>> CORORT <18:24:56> >>>> FITINT <18:24:56> >>>> CLSMAT <18:24:56> >>>> ORTHON <18:24:56> >>>> GENPT <18:24:56> Acc.Num.Int.= 10.000 <18:24:56> Block Length= 34 <18:24:56> >>>> PTBAS <18:24:56> >>>> CYCLE <18:24:56> 1 <18:24:56> 2 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:56> SCF converged <18:24:57> 3 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> Solutions with partially occupied orbitals may not be <18:24:57> lowest in energy. You might consider lowering the <18:24:57> symmetry in the input and explicitly specifying integer <18:24:57> occupations. In that case always check that you obtain <18:24:57> an aufbau solution. <18:24:57> >>>> COREPS <18:24:57> >>>> POPAN <18:24:57> >>>> DEBYE <18:24:57> NORMAL TERMINATION <18:24:57> END <18:24:57> ADF 2007.01 RunTime: Jul20-2008 18:24:57 <18:24:57> Carbon (SZ) <18:24:57> RunType : CREATE <18:24:57> Net Charge: 0 (Nuclei minus Electrons) <18:24:57> Symmetry : ATOM <18:24:57> >>>> CORORT <18:24:57> >>>> FITINT <18:24:57> >>>> CLSMAT <18:24:57> >>>> ORTHON <18:24:57> >>>> GENPT <18:24:57> Acc.Num.Int.= 10.000 <18:24:57> Block Length= 48 <18:24:57> >>>> PTBAS <18:24:57> >>>> CYCLE <18:24:57> 1 <18:24:57> 2 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> SCF converged <18:24:57> 3 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> Solutions with partially occupied orbitals may not be <18:24:57> lowest in energy. You might consider lowering the <18:24:57> symmetry in the input and explicitly specifying integer <18:24:57> occupations. In that case always check that you obtain <18:24:57> an aufbau solution. <18:24:57> >>>> COREPS <18:24:57> >>>> POPAN <18:24:57> >>>> DEBYE <18:24:57> NORMAL TERMINATION <18:24:58> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP, TD-DFT charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end excitations allowed lowest 5 end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200806121756 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * **************************** pentium_linux_ifc ****************************** ADF 2007.01 RunTime: Jul20-2008 18:24:58 1,4-divinyl-benzene, SZ, BLYP, TD-DFT =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Jul20-2008 18:24:57 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Jul20-2008 18:24:54 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2H) Irreducible Representations, including subspecies ------------------------------------------------- A.g B.g A.u B.u Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A.g === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) 0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) 0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) -0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) -0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) 0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) 0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) -0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) -0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) 0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) 0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) -0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) -0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) 0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) 0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) -0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) -0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) 0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) 0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) -0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) -0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) 0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) 0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) 0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) 0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) 0.71 1 S 19 === B.g === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) -0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) -0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) -0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) -0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) -0.71 1 P:z 9 === A.u === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) 0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) 0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) 0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) 0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) 0.71 1 P:z 9 === B.u === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) -0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) -0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) 0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) 0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) -0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) -0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) 0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) 0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) -0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) -0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) 0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) 0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) -0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) -0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) 0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) 0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) -0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) -0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) 0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) 0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) -0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) -0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) -0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) -0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) -0.71 1 S 19 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-13 ------------------ Fit functions: 0.1000000000E-13 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13149 Points in the Outer Region 5487 ---------------------------------------------------- Total 20646 Sum of Weights 88573.089765 Total nr. of points: 20646 Nr. of blocks: 162 Block length: 128 Nr. of dummy points: 90 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7172) ( 2.00 -0.6430) ( 2.00 -0.5181) ( 2.00 -0.4892) ( 2.00 -0.4461) ( 2.00 -0.3979) ( 2.00 -0.3450) ( 2.00 -0.2985) ( 2.00 -0.2423) ( 2.00 -0.2368) ( 0.00 0.2791) ( 0.00 0.3228) ( 0.00 0.3460) ( 0.00 0.3713) ( 0.00 0.4059) ( 0.00 0.4538) ( 0.00 0.5009) ( 0.00 0.5561) ( 0.00 0.5930) ( 0.00 0.6843) B.g :1...5 ( 2.00 -0.2201) ( 2.00 -0.1604) ( 2.00 -0.1245) ( 0.00 0.0638) ( 0.00 0.2144) A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.1341) B.u :6...25 ( 2.00 -0.6708) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.4683) ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3407) ( 2.00 -0.3181) ( 2.00 -0.2975) ( 2.00 -0.2623) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3485) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4691) ( 0.00 0.5174) ( 0.00 0.5426) ( 0.00 0.6213) ( 0.00 0.7013) CYCLE 2 d-Pmat mean: 0.56E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7202) ( 2.00 -0.6413) ( 2.00 -0.5197) ( 2.00 -0.4915) ( 2.00 -0.4472) ( 2.00 -0.3983) ( 2.00 -0.3431) ( 2.00 -0.2978) ( 2.00 -0.2450) ( 2.00 -0.2397) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2213) ( 2.00 -0.1615) ( 2.00 -0.1247) ( 0.00 0.0647) A.u :1...3 ( 2.00 -0.2732) ( 2.00 -0.1761) ( 0.00 0.0047) B.u :6...16 ( 2.00 -0.6719) ( 2.00 -0.6214) ( 2.00 -0.5927) ( 2.00 -0.4687) ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3415) ( 2.00 -0.3197) ( 2.00 -0.2986) ( 2.00 -0.2637) ( 0.00 0.2862) CYCLE 3 d-Pmat mean: 0.54E-02 imax= 40: -0.25E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7194) ( 2.00 -0.6363) ( 2.00 -0.5206) ( 2.00 -0.4920) ( 2.00 -0.4474) ( 2.00 -0.3966) ( 2.00 -0.3411) ( 2.00 -0.2974) ( 2.00 -0.2462) ( 2.00 -0.2414) ( 0.00 0.2776) B.g :1...4 ( 2.00 -0.2170) ( 2.00 -0.1589) ( 2.00 -0.1229) ( 0.00 0.0673) A.u :1...3 ( 2.00 -0.2702) ( 2.00 -0.1705) ( 0.00 0.0048) B.u :6...16 ( 2.00 -0.6691) ( 2.00 -0.6208) ( 2.00 -0.5917) ( 2.00 -0.4691) ( 2.00 -0.3800) ( 2.00 -0.3565) ( 2.00 -0.3419) ( 2.00 -0.3201) ( 2.00 -0.2974) ( 2.00 -0.2642) ( 0.00 0.2876) CYCLE 4 d-Pmat mean: 0.69E-02 imax= 45: -0.39E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7190) ( 2.00 -0.6372) ( 2.00 -0.5203) ( 2.00 -0.4919) ( 2.00 -0.4474) ( 2.00 -0.3971) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2174) ( 2.00 -0.1598) ( 2.00 -0.1212) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2699) ( 2.00 -0.1715) ( 0.00 0.0064) B.u :6...16 ( 2.00 -0.6696) ( 2.00 -0.6216) ( 2.00 -0.5904) ( 2.00 -0.4693) ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3407) ( 2.00 -0.3209) ( 2.00 -0.2976) ( 2.00 -0.2643) ( 0.00 0.2870) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 20: 0.11E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7196) ( 2.00 -0.6372) ( 2.00 -0.5206) ( 2.00 -0.4921) ( 2.00 -0.4473) ( 2.00 -0.3971) ( 2.00 -0.3409) ( 2.00 -0.2973) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2705) ( 2.00 -0.1713) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6209) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3565) ( 2.00 -0.3414) ( 2.00 -0.3203) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2870) CYCLE 6 d-Pmat mean: 0.38E-03 imax= 50: 0.10E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 7 d-Pmat mean: 0.33E-04 imax= 45: 0.16E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 8 d-Pmat mean: 0.12E-04 imax= 25: -0.54E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 9 d-Pmat mean: 0.42E-05 imax= 25: 0.15E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 10 d-Pmat mean: 0.95E-06 imax= 45: 0.29E-05 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 11 d-Pmat mean: 0.20E-06 imax= 59: -0.11E-05 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1711) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) SCF CONVERGED CYCLE 12 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 2.000 -0.71993274300104E+00 -19.590 9.92E-08 7 2.000 -0.63692801763942E+00 -17.332 2.99E-07 8 2.000 -0.52067804910211E+00 -14.168 1.25E-07 9 2.000 -0.49238938965117E+00 -13.399 -1.28E-07 10 2.000 -0.44751540475623E+00 -12.178 5.89E-08 11 2.000 -0.39712788806371E+00 -10.806 1.03E-07 12 2.000 -0.34071429829032E+00 -9.271 3.57E-07 13 2.000 -0.29724602092387E+00 -8.088 1.18E-07 14 2.000 -0.24697498766219E+00 -6.721 5.29E-08 15 2.000 -0.24199113041087E+00 -6.585 -7.50E-08 16 0.000 0.27678179504518E+00 7.532 17 0.000 0.32346885704324E+00 8.802 18 0.000 0.34325406977387E+00 9.340 19 0.000 0.36572732702314E+00 9.952 20 0.000 0.40393635472630E+00 10.992 21 0.000 0.44818309108834E+00 12.196 22 0.000 0.49828868682982E+00 13.559 23 0.000 0.55454992329851E+00 15.090 24 0.000 0.59126513001493E+00 16.089 25 0.000 0.67685122228316E+00 18.418 B.g 1 2.000 -0.21807886546614E+00 -5.934 2.11E-07 2 2.000 -0.15944896598259E+00 -4.339 -4.22E-08 3 2.000 -0.12219863084911E+00 -3.325 2.29E-07 4 0.000 0.66715991371119E-01 1.815 5 0.000 0.20839978705585E+00 5.671 A.u 1 2.000 -0.27079260926407E+00 -7.369 5.49E-08 2 2.000 -0.17105042130908E+00 -4.655 3.06E-07 3 0.000 0.54749705902734E-02 0.149 4 0.000 0.52134845223491E-01 1.419 5 0.000 0.13117624367955E+00 3.569 B.u 6 2.000 -0.67018611481495E+00 -18.237 1.68E-07 7 2.000 -0.62140260716289E+00 -16.909 -1.02E-07 8 2.000 -0.59122325030835E+00 -16.088 2.61E-07 9 2.000 -0.46932077639498E+00 -12.771 3.22E-07 10 2.000 -0.38055216514233E+00 -10.355 1.54E-07 11 2.000 -0.35667446079275E+00 -9.706 -1.48E-07 12 2.000 -0.34146038652173E+00 -9.292 9.01E-08 13 2.000 -0.32069038618104E+00 -8.726 -1.87E-07 14 2.000 -0.29788964389597E+00 -8.106 2.23E-07 15 2.000 -0.26465913486068E+00 -7.202 2.52E-07 16 0.000 0.28695826135840E+00 7.809 17 0.000 0.31680201628888E+00 8.621 18 0.000 0.34575314340744E+00 9.408 19 0.000 0.36404568706696E+00 9.906 20 0.000 0.38330532786812E+00 10.430 21 0.000 0.46491901121219E+00 12.651 22 0.000 0.51309158247930E+00 13.962 23 0.000 0.54100480480617E+00 14.721 24 0.000 0.62004867168094E+00 16.872 25 0.000 0.69157734447139E+00 18.819 HOMO : 3 B.g -0.12219863084911E+00 LUMO : 3 A.u 0.54749705902734E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B.u 1 2.00 -0.99078061314965E+01 -269.6051 A.g 1 2.00 -0.99077794461325E+01 -269.6044 B.u 2 2.00 -0.98962954681790E+01 -269.2919 A.g 2 2.00 -0.98962947735700E+01 -269.2919 B.u 3 2.00 -0.98952566403032E+01 -269.2636 A.g 3 2.00 -0.98952472640638E+01 -269.2634 B.u 4 2.00 -0.98947068679984E+01 -269.2487 A.g 4 2.00 -0.98946458235414E+01 -269.2470 B.u 5 2.00 -0.98814564245062E+01 -268.8881 A.g 5 2.00 -0.98814564155482E+01 -268.8881 A.g 6 2.00 -0.71993274300104E+00 -19.5904 B.u 6 2.00 -0.67018611481495E+00 -18.2367 A.g 7 2.00 -0.63692801763942E+00 -17.3317 B.u 7 2.00 -0.62140260716289E+00 -16.9092 B.u 8 2.00 -0.59122325030835E+00 -16.0880 A.g 8 2.00 -0.52067804910211E+00 -14.1684 A.g 9 2.00 -0.49238938965117E+00 -13.3986 B.u 9 2.00 -0.46932077639498E+00 -12.7709 A.g 10 2.00 -0.44751540475623E+00 -12.1775 A.g 11 2.00 -0.39712788806371E+00 -10.8064 B.u 10 2.00 -0.38055216514233E+00 -10.3554 B.u 11 2.00 -0.35667446079275E+00 -9.7056 B.u 12 2.00 -0.34146038652173E+00 -9.2916 A.g 12 2.00 -0.34071429829032E+00 -9.2713 B.u 13 2.00 -0.32069038618104E+00 -8.7264 B.u 14 2.00 -0.29788964389597E+00 -8.1060 A.g 13 2.00 -0.29724602092387E+00 -8.0885 A.u 1 2.00 -0.27079260926407E+00 -7.3686 B.u 15 2.00 -0.26465913486068E+00 -7.2017 A.g 14 2.00 -0.24697498766219E+00 -6.7205 A.g 15 2.00 -0.24199113041087E+00 -6.5849 B.g 1 2.00 -0.21807886546614E+00 -5.9342 A.u 2 2.00 -0.17105042130908E+00 -4.6545 B.g 2 2.00 -0.15944896598259E+00 -4.3388 B.g 3 2.00 -0.12219863084911E+00 -3.3252 A.u 3 0.00 0.54749705902734E-02 0.1490 A.u 4 0.00 0.52134845223491E-01 1.4187 B.g 4 0.00 0.66715991371119E-01 1.8154 A.u 5 0.00 0.13117624367955E+00 3.5695 B.g 5 0.00 0.20839978705585E+00 5.6708 A.g 16 0.00 0.27678179504518E+00 7.5316 B.u 16 0.00 0.28695826135840E+00 7.8085 B.u 17 0.00 0.31680201628888E+00 8.6206 A.g 17 0.00 0.32346885704324E+00 8.8020 A.g 18 0.00 0.34325406977387E+00 9.3404 B.u 18 0.00 0.34575314340744E+00 9.4084 B.u 19 0.00 0.36404568706696E+00 9.9062 A.g 19 0.00 0.36572732702314E+00 9.9519 B.u 20 0.00 0.38330532786812E+00 10.4303 A.g 20 0.00 0.40393635472630E+00 10.9917 A.g 21 0.00 0.44818309108834E+00 12.1957 B.u 21 0.00 0.46491901121219E+00 12.6511 A.g 22 0.00 0.49828868682982E+00 13.5591 B.u 22 0.00 0.51309158247930E+00 13.9619 B.u 23 0.00 0.54100480480617E+00 14.7215 A.g 23 0.00 0.55454992329851E+00 15.0901 A.g 24 0.00 0.59126513001493E+00 16.0891 B.u 24 0.00 0.62004867168094E+00 16.8724 A.g 25 0.00 0.67685122228316E+00 18.4181 B.u 25 0.00 0.69157734447139E+00 18.8188 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491530955 Orthogonalized Fragments: 0.00059033244730 SCF: 0.00019293044198 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8561 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0777 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8561 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0767 0.9233 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0767 0.9233 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0777 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9233 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9233 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0777 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0767 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0767 0.0800 -0.0777 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8562 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8562 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0250 7 C -0.0527 8 C -0.0250 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00017368 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.768 0.009 -2.329 -3.665 0.006 -2.187 -3.802 0.011 0.002 2 C -2.224 -3.339 0.438 -2.323 -3.333 0.344 -2.191 -3.361 0.448 0.011 3 C -2.224 -3.342 0.435 -2.323 -3.335 0.342 -2.191 -3.365 0.445 0.010 4 C -2.223 -3.768 0.009 -2.329 -3.665 0.006 -2.187 -3.802 0.011 0.002 5 C -2.224 -3.339 0.438 -2.323 -3.333 0.344 -2.191 -3.361 0.448 0.011 6 H -0.135 -1.309 -0.444 -0.165 -1.183 -0.347 -0.123 -1.333 -0.455 -0.012 7 H -0.135 -1.303 -0.438 -0.164 -1.181 -0.345 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.309 -0.444 -0.165 -1.183 -0.347 -0.123 -1.333 -0.455 -0.012 9 C -2.224 -3.332 0.444 -2.322 -3.331 0.347 -2.190 -3.351 0.460 0.015 10 C -2.225 -2.913 0.862 -2.314 -3.010 0.676 -2.194 -2.918 0.888 0.026 11 H -0.135 -1.299 -0.435 -0.165 -1.177 -0.341 -0.123 -1.325 -0.448 -0.013 12 H -0.135 -1.309 -0.444 -0.164 -1.181 -0.345 -0.123 -1.336 -0.459 -0.015 13 H -0.135 -1.291 -0.427 -0.164 -1.172 -0.336 -0.122 -1.316 -0.439 -0.012 14 C -2.224 -3.332 0.444 -2.322 -3.331 0.347 -2.190 -3.351 0.460 0.015 15 H -0.135 -1.309 -0.444 -0.164 -1.181 -0.345 -0.123 -1.336 -0.459 -0.015 16 C -2.225 -2.913 0.862 -2.314 -3.010 0.676 -2.194 -2.918 0.888 0.026 17 H -0.135 -1.299 -0.435 -0.165 -1.177 -0.341 -0.123 -1.325 -0.448 -0.013 18 H -0.135 -1.291 -0.427 -0.164 -1.172 -0.336 -0.122 -1.316 -0.439 -0.012 19 C -2.224 -3.342 0.435 -2.323 -3.335 0.342 -2.191 -3.365 0.445 0.010 20 H -0.135 -1.303 -0.438 -0.164 -1.181 -0.345 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027899 -0.030404 0.006879 0.000000 -0.275981 -0.069193 0.000000 -0.322194 0.000000 0.598175 2 C 0.525198 -0.493483 -0.264787 0.000000 -0.032282 0.677573 0.000000 -0.358000 0.000000 0.390283 3 C 0.525190 0.049784 -0.555270 0.000000 -0.580214 0.008846 0.000000 0.188303 0.000000 0.391911 4 C -0.027899 0.030404 -0.006879 0.000000 -0.275981 -0.069194 0.000000 -0.322194 0.000000 0.598176 5 C 0.525198 0.493483 0.264787 0.000000 -0.032282 0.677573 0.000000 -0.358000 0.000000 0.390282 6 H -0.516838 -0.583600 -0.370241 0.000000 -0.223760 -0.573666 0.000000 0.046892 0.000000 0.176869 7 H -0.517407 0.012983 -0.690541 0.000000 0.228403 0.026482 0.000000 -0.405127 0.000000 0.176723 8 H -0.516838 0.583600 0.370241 0.000000 -0.223760 -0.573666 0.000000 0.046892 0.000000 0.176869 9 C 0.522229 -0.213881 -0.569342 0.000000 -0.582788 -0.109466 0.000000 0.252944 0.000000 0.329844 10 C 1.065893 0.613881 0.269439 0.000000 -0.362902 -0.599971 0.000000 0.253432 0.000000 0.109470 11 H -0.529346 0.112662 0.700319 0.000000 0.206542 -0.199800 0.000000 -0.394796 0.000000 0.188254 12 H -0.520595 -0.071292 -0.686414 0.000000 0.227354 -0.133397 0.000000 -0.402082 0.000000 0.174728 13 H -0.526425 0.567519 -0.425354 0.000000 -0.184648 0.608897 0.000000 -0.003105 0.000000 0.187753 14 C 0.522229 0.213881 0.569342 0.000000 -0.582788 -0.109466 0.000000 0.252944 0.000000 0.329844 15 H -0.520595 0.071292 0.686414 0.000000 0.227354 -0.133397 0.000000 -0.402082 0.000000 0.174728 16 C 1.065893 -0.613881 -0.269439 0.000000 -0.362902 -0.599971 0.000000 0.253432 0.000000 0.109470 17 H -0.529346 -0.112662 -0.700319 0.000000 0.206542 -0.199800 0.000000 -0.394796 0.000000 0.188254 18 H -0.526425 -0.567519 0.425354 0.000000 -0.184648 0.608897 0.000000 -0.003105 0.000000 0.187753 19 C 0.525190 -0.049783 0.555271 0.000000 -0.580214 0.008845 0.000000 0.188303 0.000000 0.391911 20 H -0.517407 -0.012983 0.690541 0.000000 0.228403 0.026482 0.000000 -0.405127 0.000000 0.176723 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027899 -0.185612 0.028296 2 C 0.525198 0.101442 -0.025530 3 C 0.525190 0.106707 -0.045893 4 C -0.027899 -0.185612 0.028296 5 C 0.525198 0.101442 -0.025530 6 H -0.516838 -0.053607 0.025339 7 H -0.517407 -0.040238 0.041962 8 H -0.516838 -0.053607 0.025339 9 C 0.522229 0.034384 -0.028689 10 C 1.065893 0.348099 -0.156050 11 H -0.529346 -0.136537 0.062625 12 H -0.520595 -0.052462 0.035940 13 H -0.526425 -0.122176 0.062002 14 C 0.522229 0.034384 -0.028689 15 H -0.520595 -0.052462 0.035940 16 C 1.065893 0.348099 -0.156050 17 H -0.529346 -0.136537 0.062625 18 H -0.526425 -0.122176 0.062002 19 C 0.525190 0.106707 -0.045893 20 H -0.517407 -0.040238 0.041962 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7490 1.8795 0.0000 -18.4426 0.0000 41.1916 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6244 -1.1868 0.0000 -2.0769 0.0000 2.7013 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3499 0.3791 0.0000 2.0407 0.0000 -2.3906 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3499 0.0154 0.0000 2.0407 0.0000 -2.3906 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21613457 0.00071345 0.00000000 3.36463213 0.00000000 -6.58076670 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A.g === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -1.0008 -0.0264 -0.0076 -0.0277 0.0002 -0.0434 0.0007 0.0191 0.0129 0.0145 2 0.0105 -0.0051 -0.0022 -0.0083 0.0000 -0.3782 0.0208 0.2912 0.2141 0.2367 3 -0.0007 -0.0040 -0.0019 0.0036 -0.0001 0.0503 0.1234 0.0468 0.1675 -0.1937 4 0.0002 0.0022 -0.0054 -0.0003 -0.0002 -0.0253 -0.0589 -0.1856 0.2200 0.0383 5 0.0224 0.0082 -0.8684 -0.4987 0.0007 -0.0403 -0.0160 -0.0234 0.0151 -0.0089 6 -0.0063 -0.0001 0.0122 -0.0006 0.0001 -0.3392 -0.1558 -0.3157 0.2507 -0.2295 7 -0.0004 0.0002 -0.0028 0.0034 0.0001 0.0613 0.0628 0.0020 0.1879 -0.1391 8 0.0048 0.0002 0.0011 -0.0020 -0.0001 0.0449 -0.0195 -0.1020 -0.1853 -0.2555 9 0.0222 0.0093 0.5013 -0.8669 0.0002 -0.0405 -0.0175 -0.0004 -0.0282 -0.0001 10 -0.0064 -0.0002 -0.0109 0.0055 0.0000 -0.3398 -0.1712 -0.0001 -0.4547 -0.0310 11 0.0043 0.0001 -0.0039 -0.0019 0.0000 0.0048 -0.0423 -0.2211 0.0201 -0.2050 12 0.0023 0.0002 0.0024 0.0007 0.0000 0.0752 0.0373 0.0311 -0.1321 -0.2017 13 0.0286 -1.0012 -0.0022 -0.0113 0.0083 -0.0200 0.0435 0.0128 0.0009 -0.0138 14 -0.0058 0.0103 0.0000 0.0001 0.0073 -0.1781 0.4353 0.2256 0.0319 -0.2540 15 -0.0039 -0.0013 -0.0002 -0.0001 -0.0049 -0.0329 -0.0944 0.2105 0.0741 -0.0185 16 0.0024 -0.0003 -0.0002 0.0001 -0.0021 0.0294 -0.0307 0.0479 -0.0980 -0.0944 17 -0.0002 0.0113 0.0006 0.0007 1.0017 -0.0102 0.0433 -0.0243 -0.0080 0.0088 18 0.0002 -0.0074 -0.0001 -0.0001 -0.0105 -0.0863 0.4284 -0.3435 -0.1489 0.2214 19 0.0002 -0.0049 -0.0001 -0.0001 -0.0012 -0.0320 0.0883 0.0736 0.0587 -0.1484 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 -0.0074 0.0395 0.0309 -0.0398 -0.0734 21 -0.0001 0.0001 0.0060 0.0035 0.0001 0.0631 0.0263 0.1484 -0.1261 0.2376 22 -0.0001 0.0000 -0.0035 0.0060 0.0000 0.0629 0.0349 -0.0202 0.2445 0.1351 23 0.0002 -0.0001 -0.0002 -0.0001 -0.0069 0.0190 -0.1052 0.1512 0.0304 -0.1369 24 -0.0002 0.0070 0.0000 0.0002 0.0000 0.0357 -0.1087 -0.1139 0.0458 0.1660 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 0.0149 -0.1066 0.1442 0.0912 -0.1352 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0039 -0.0023 0.0002 -0.0044 0.0028 -0.0637 0.0270 -0.0630 -0.1094 0.0300 2 -0.1478 -0.1034 -0.1247 0.0341 -0.0408 0.5934 -0.2432 0.5673 0.9882 -0.2567 3 -0.1622 -0.0052 -0.0462 0.4082 0.0653 0.3267 0.2009 0.2997 -0.1456 0.2045 4 0.1290 0.0325 -0.1157 -0.0053 0.4404 -0.2527 0.1354 0.3288 0.0153 0.4133 5 0.0059 0.0014 0.0011 0.0025 0.0022 -0.0419 -0.0146 0.1112 0.0470 0.0940 6 0.0774 -0.0916 0.0354 0.0336 0.0407 0.3666 0.1128 -0.9836 -0.4047 -0.7883 7 -0.2287 -0.2014 -0.1533 -0.3427 -0.0404 0.2461 0.3748 0.0127 -0.2207 0.1765 8 -0.0546 0.0106 0.1422 0.0572 -0.4145 0.2322 0.0992 0.1050 0.4460 -0.2252 9 0.0019 0.0025 0.0032 0.0003 -0.0026 -0.0244 -0.0737 -0.0592 0.0905 -0.0976 10 -0.0661 0.1169 -0.0360 -0.0065 -0.0565 0.2019 0.6489 0.5237 -0.7816 0.8269 11 0.1219 0.1110 0.1111 0.4240 0.0907 0.0878 -0.1733 0.3122 0.3330 0.1229 12 -0.2569 -0.0510 -0.2273 0.0069 0.3193 0.4285 0.0350 -0.0611 -0.1081 -0.2159 13 0.0063 0.0072 -0.0041 -0.0046 -0.0008 0.0429 0.0553 0.0250 0.0786 -0.0361 14 0.1681 0.1179 0.0918 0.1209 -0.0413 -0.4310 -0.4919 -0.2159 -0.7216 0.2629 15 -0.1931 -0.2227 0.2141 0.3185 -0.0465 -0.3494 -0.0611 -0.3859 -0.0906 0.1308 16 0.2392 -0.2941 0.2431 -0.1982 0.2071 0.4788 -0.4817 -0.0536 -0.1378 0.0470 17 0.0006 0.0058 -0.0045 -0.0033 0.0001 -0.0335 -0.0079 0.0921 -0.0684 -0.0823 18 -0.0761 0.0055 -0.0386 -0.0290 -0.0296 0.3287 0.0918 -0.7779 0.6133 0.6756 19 0.0775 0.4551 -0.0777 -0.2062 -0.0289 -0.1099 0.1750 0.1403 -0.0118 -0.5926 20 0.2860 -0.1483 -0.4173 0.0453 -0.1525 0.2444 -0.4828 0.2828 -0.0882 0.0046 21 0.1326 0.1623 -0.0150 0.3083 0.2546 0.5901 0.3840 -0.3923 -0.1977 -0.4319 22 0.1949 -0.0066 0.2155 0.0196 -0.3670 0.5660 0.4483 0.2335 -0.4742 0.2136 23 0.2478 -0.0407 -0.3821 0.0917 -0.1477 -0.1397 0.4949 -0.6643 0.4217 0.4646 24 -0.2138 0.2002 -0.2857 0.1243 -0.2442 0.1716 -0.8023 -0.2235 -0.5176 0.1308 25 -0.0378 0.3731 0.2006 -0.2054 0.0967 0.4892 -0.3718 -0.3443 0.2922 0.7511 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0649 -0.0034 0.0124 -0.0205 -0.0067 2 -0.4995 0.0139 -0.1144 0.1627 0.0482 3 0.7532 0.0464 -0.3495 0.6004 -0.3775 4 -0.4519 0.2585 0.3116 -0.0340 -0.9059 5 -0.0436 -0.0051 -0.0393 -0.0192 -0.0066 6 0.3548 0.0515 0.2991 0.1341 0.0530 7 -0.2228 0.7248 -0.4001 -0.5934 0.3481 8 -0.4100 0.5314 0.3612 0.1350 -0.7685 9 -0.0071 0.0044 0.0343 0.0231 0.0069 10 0.0557 -0.0429 -0.2511 -0.1675 -0.0545 11 -0.3763 -0.0238 -0.4460 -0.5349 0.8194 12 -0.5263 -0.7975 0.5225 0.0089 0.0664 13 0.0921 -0.0583 -0.0497 -0.0576 -0.0412 14 -0.7357 0.4431 0.3679 0.3812 0.2718 15 -0.0712 -0.2855 -0.0983 -0.9130 -0.6270 16 -0.1758 -0.1060 -0.7913 0.2337 -0.4331 17 -0.0209 0.0493 0.0422 0.0623 0.0637 18 0.1854 -0.3791 -0.3034 -0.4313 -0.4252 19 0.0309 -0.4099 -0.6692 -0.4637 -0.5464 20 0.5163 0.0192 0.4290 -0.7245 -0.1897 21 -0.1410 0.7444 0.0286 -0.2962 -0.0636 22 -0.3793 -0.6626 0.3073 -0.0678 0.0136 23 -0.3230 -0.1926 -0.3651 0.4245 0.0518 24 -0.4446 0.1025 -0.4480 0.2391 -0.2380 25 0.3393 0.1111 0.4757 -0.2008 0.0756 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO 1 0.5117 0.0117 0.5299 0.0248 -0.7649 2 0.1952 -0.6464 0.3232 -0.3363 0.6520 3 -0.1897 -0.6583 -0.2957 0.3503 -0.6472 4 -0.5303 -0.0027 0.3183 -0.7328 -0.4122 5 -0.3633 0.0162 0.5860 0.7293 0.2197 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO 1 -0.4832 -0.0107 0.6085 -0.0476 0.7097 2 -0.4198 -0.2590 -0.3869 -0.7781 -0.2846 3 -0.4206 -0.2643 -0.3192 0.8217 -0.2346 4 -0.2520 0.5866 0.3605 0.0073 -0.7427 5 -0.1272 0.5852 -0.6539 0.0172 0.5190 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 1.0009 0.0262 0.0277 0.0080 -0.0002 -0.0377 0.0038 0.0316 -0.0038 -0.0030 2 -0.0108 0.0051 0.0086 0.0025 0.0000 -0.3811 0.0434 0.3803 -0.0537 -0.1343 3 0.0010 0.0041 -0.0025 -0.0037 0.0001 -0.0420 -0.0857 -0.0668 0.1570 -0.2283 4 -0.0004 -0.0022 0.0033 -0.0045 0.0001 0.0216 -0.1536 0.0476 -0.1313 -0.0946 5 -0.0228 -0.0092 0.8807 -0.4766 -0.0006 -0.0160 -0.0414 0.0229 -0.0072 0.0060 6 0.0069 0.0003 -0.0124 -0.0008 -0.0001 -0.1548 -0.4526 0.2768 -0.1331 0.2062 7 -0.0001 -0.0002 0.0031 0.0036 -0.0001 -0.0415 0.0687 0.0397 -0.0872 -0.0672 8 -0.0050 -0.0001 -0.0008 -0.0022 0.0001 0.0799 -0.0771 -0.0920 0.0804 0.1778 9 0.0224 0.0096 -0.4784 -0.8798 0.0001 0.0148 -0.0451 -0.0133 0.0110 -0.0030 10 -0.0069 -0.0003 0.0109 0.0061 0.0000 0.1416 -0.4942 -0.1602 0.2184 -0.1180 11 0.0042 -0.0001 0.0041 -0.0019 0.0000 -0.0905 -0.0780 0.1369 -0.0138 0.2179 12 0.0028 0.0002 -0.0028 0.0003 0.0000 -0.0085 0.0174 0.0065 -0.0006 -0.1302 13 0.0284 -1.0012 -0.0118 -0.0038 0.0083 0.0432 0.0000 0.0182 -0.0215 0.0026 14 -0.0057 0.0104 0.0001 0.0000 0.0073 0.4108 -0.0028 0.1881 -0.4214 0.0651 15 -0.0038 -0.0013 -0.0001 0.0000 -0.0049 -0.0012 -0.0334 -0.1884 -0.1074 0.0449 16 0.0023 -0.0003 0.0000 0.0001 -0.0021 -0.0467 -0.0215 0.0080 -0.1348 -0.3438 17 -0.0002 0.0113 0.0007 -0.0002 1.0017 0.0310 0.0054 0.0377 0.0171 0.0010 18 0.0002 -0.0074 -0.0002 0.0000 -0.0105 0.2865 0.0497 0.4199 0.3417 -0.0314 19 0.0002 -0.0049 -0.0001 0.0000 -0.0012 0.0805 0.0068 0.0329 -0.1804 0.2205 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 0.0260 -0.0054 0.0359 -0.1197 -0.2262 21 0.0001 -0.0001 -0.0061 0.0032 -0.0001 0.0422 0.1282 -0.0751 0.0806 -0.1083 22 -0.0002 0.0000 0.0033 0.0060 0.0000 -0.0375 0.1388 0.0473 -0.0752 0.1651 23 0.0002 -0.0001 -0.0001 0.0001 -0.0069 -0.0673 -0.0199 -0.1129 -0.2254 -0.1131 24 -0.0002 0.0070 0.0001 0.0001 0.0000 -0.0945 0.0135 -0.0527 0.2407 0.2271 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 -0.0613 -0.0123 -0.1298 -0.1774 0.2393 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0068 0.0010 0.0001 0.0000 0.0026 0.0335 -0.0544 0.0677 0.0192 0.0431 2 0.3242 0.0910 -0.0159 -0.0142 -0.0597 -0.3189 0.5341 -0.6470 -0.1588 -0.4112 3 -0.1013 -0.0811 0.1369 -0.3184 -0.2772 -0.0635 0.6589 0.0551 0.2625 0.2582 4 -0.1093 0.3619 0.0758 -0.1439 0.2381 0.4663 -0.0536 -0.1948 -0.2332 0.1673 5 -0.0031 0.0014 0.0031 0.0021 0.0008 -0.0154 0.0127 -0.0952 0.0063 -0.0499 6 -0.1906 0.0632 0.0936 0.0245 0.0661 0.1479 -0.1405 0.8665 -0.0257 0.4519 7 -0.2961 -0.0234 -0.3869 -0.2264 -0.0520 0.0987 0.5191 0.2600 0.0128 0.2406 8 -0.0774 -0.3520 -0.1471 0.1871 -0.2020 0.3829 0.2166 -0.0782 -0.3308 0.1756 9 0.0042 -0.0010 0.0040 0.0005 -0.0015 0.0070 -0.0289 0.0676 0.0531 0.0471 10 0.2154 -0.0132 0.1299 -0.0882 -0.0299 -0.0818 0.2733 -0.6400 -0.4563 -0.4284 11 0.1885 -0.1700 0.0541 0.3487 -0.0320 0.1528 0.3766 0.0161 0.2763 0.2628 12 0.2562 0.0473 -0.4766 0.0415 0.1097 0.4799 0.0777 -0.1483 -0.5350 0.1598 13 0.0061 -0.0026 0.0008 -0.0061 0.0010 -0.0012 -0.0865 0.0254 -0.0714 0.0618 14 0.0688 0.0168 0.0057 0.0131 0.0122 0.0037 0.8162 -0.2133 0.5939 -0.5619 15 -0.1726 0.2749 -0.0743 0.3373 0.1233 -0.1540 0.4370 -0.2361 0.1817 0.1849 16 -0.0244 -0.0162 0.0543 0.1724 -0.3681 0.5649 -0.1899 -0.1404 0.2976 -0.1428 17 0.0024 -0.0046 0.0010 -0.0061 -0.0003 -0.0063 0.0349 0.0812 -0.0385 -0.1160 18 -0.0682 0.0100 -0.0253 -0.0838 0.0201 0.0546 -0.3467 -0.6858 0.3061 0.9899 19 0.2347 -0.0812 0.0204 -0.3789 -0.0848 -0.0716 0.0797 0.2517 -0.4136 -0.0568 20 0.0020 -0.3559 0.1048 -0.0422 0.3235 0.4753 -0.1834 0.2252 0.1747 -0.2403 21 0.3286 0.1715 0.3091 0.0666 0.0764 0.3753 0.4939 0.5942 -0.1236 0.6108 22 -0.3076 -0.0369 0.3600 0.0008 -0.0706 0.4322 0.2127 -0.5160 -0.7950 -0.0609 23 0.0341 -0.3111 0.0745 -0.0677 0.3229 -0.4374 0.0261 -0.5555 0.0209 0.8006 24 -0.0232 -0.0240 -0.0228 -0.1991 0.3676 0.5822 0.3095 -0.2287 0.6244 -0.4192 25 0.1776 0.1154 -0.0275 -0.2243 -0.2952 0.4103 -0.4093 -0.4225 0.5572 0.4100 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0048 0.0762 -0.1003 -0.0263 -0.0564 2 0.0158 -0.5650 0.7685 0.1890 0.4006 3 0.3520 0.0703 0.1340 -0.3898 -0.7957 4 0.7187 0.2853 0.2342 -0.5381 0.5254 5 0.0537 0.1048 0.0357 -0.0319 0.0729 6 -0.3953 -0.7876 -0.2905 0.2167 -0.5220 7 -0.5496 0.4023 -0.0245 0.2665 0.7498 8 0.4508 -0.6672 0.5280 -0.1502 0.4849 9 0.1100 -0.0514 0.0120 -0.0612 -0.0641 10 -0.8498 0.3911 -0.0605 0.4365 0.4640 11 0.1578 1.0514 -0.2025 -0.2629 0.0610 12 -0.1059 -0.0490 -0.3131 -0.2038 -0.8640 13 0.0350 0.0703 0.0418 0.0857 0.0139 14 -0.2485 -0.5392 -0.2844 -0.5885 -0.1116 15 0.1877 0.0246 0.4880 0.8826 -0.4899 16 0.2807 -0.0975 -0.6330 0.6173 0.2035 17 -0.0052 -0.0026 -0.0251 -0.0995 0.0184 18 0.0274 0.0313 0.1838 0.6881 -0.1126 19 0.6343 0.2504 -0.0689 0.9024 -0.1071 20 -0.2089 0.2766 0.8464 0.2527 -0.3077 21 -0.3433 -0.3591 0.0268 0.1570 0.4087 22 -0.4456 0.1281 -0.2069 0.0181 -0.3986 23 0.0719 -0.2794 -0.5374 -0.0155 0.2056 24 0.1776 -0.3174 -0.5155 0.2752 0.0711 25 -0.5171 -0.0062 0.4995 -0.1573 -0.0979 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222606800226856 931.2445 21475.01 89851.44 Delta V^Pauli Coulomb: -14.742715354452015 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859687536876899 -105.0274 -2421.99 -10133.61 Delta V^Pauli GGA-Exchange: 0.344961537884971 9.3869 216.47 905.70 Delta V^Pauli GGA-Correlation: -0.346908965446513 -9.4399 -217.69 -910.81 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618256481336399 424.9944 9800.60 41005.73 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618256481336399 424.9944 9800.60 41005.73 Electrostatic Interaction: -2.633549082632922 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984707398703478 353.3319 8148.03 34091.34 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A.g: -8.256630677489106 -224.6744 -5181.11 -21677.78 B.g: -0.810424419398460 -22.0528 -508.55 -2127.77 A.u: -0.724096091185530 -19.7037 -454.38 -1901.11 B.u: -8.356502731834306 -227.3920 -5243.79 -21939.99 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147653919907405 -493.8228 -11387.83 -47646.66 Alternative Decomposition Orb.Int. Kinetic: -46.665373075791457 -1269.8294 -29282.97 -122519.92 Coulomb: 25.782316293622344 701.5725 16178.65 67691.46 XC: 2.735402862261778 74.4341 1716.49 7181.80 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147653919907334 -493.8228 -11387.83 -47646.66 Residu (E=Steric+OrbInt+Res): 0.000003318603547 0.0001 0.00 0.01 Total Bonding Energy: -5.162943202600381 -140.4908 -3239.80 -13555.31 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632922 -71.6625 -1652.58 -6914.38 Kinetic Energy: -12.442766275564601 -338.5849 -7807.95 -32668.48 Coulomb (Steric+OrbInt) Energy: 11.039604257773876 300.4029 6927.46 28984.48 XC Energy: -1.126232102176665 -30.6463 -706.72 -2956.92 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162943202600311 -140.4908 -3239.80 -13555.31 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007141064 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333524303112050 -1315.2221 -30329.75 -126899.65 Exchange GGA: -6.411199945192761 -174.4576 -4023.09 -16832.60 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946498215869825 -52.9669 -1221.45 -5110.53 -------------------- ----------- ---------- ----------- Total XC: -56.691222464174636 -1542.6467 -35574.28 -148842.78 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661461439E+00 2 -1.19423653183330E-03 1.02672082257558E+00 3 1.61252610407086E-03 -3.20130616061387E-02 1.03585855701835E+00 4 -8.76000614071254E-04 1.73910124955412E-02 -2.39025517966707E-02 1.00484417063361E+00 5 1.68762880334898E-03 -4.65016901148777E-02 8.24556335663917E-03 -6.67207746133095E-02 6 -4.65016901148775E-02 4.13197112643091E-01 -9.71408641003308E-02 3.65288073982770E-01 7 2.23299874550191E-03 -6.41305333247527E-02 3.00266507398319E-01 2.62116846916941E-02 8 6.69276295645931E-02 -3.68471696576465E-01 2.62116846916941E-02 -3.51069806308372E-01 9 1.68407086514166E-03 -4.64185364986806E-02 6.04618797310501E-02 2.89781180630353E-02 10 -4.64185364986806E-02 4.13286653297515E-01 -3.60122273768092E-01 -1.14966950603702E-01 11 5.48518305667626E-02 -2.74145093984126E-01 1.84049210692108E-01 2.85931241350633E-01 12 3.80208313080567E-02 -2.53551650957354E-01 2.85931241350633E-01 -1.33568504509996E-01 13 1.33674105545626E-03 -3.69128728620518E-02 -4.92895858389997E-02 2.90629656427832E-02 14 -3.69128728620520E-02 3.21765751961942E-01 2.94863080904912E-01 -1.73890523465020E-01 15 -4.93567138126684E-02 2.97107193879406E-01 1.93690560724823E-01 -2.17277497000241E-01 16 2.91004812377357E-02 -1.75144683672435E-01 -2.17277497000240E-01 -4.65967129699719E-02 17 9.07329466469038E-05 -2.83524304607554E-03 -4.34112771897342E-03 4.03417580605488E-04 18 -2.83524304607542E-03 5.35808371851624E-02 7.01411462295771E-02 -6.50260166797391E-03 19 -4.34719943688395E-03 7.03774531505086E-02 8.97194182795144E-02 -1.00177746493883E-02 20 4.05349956059485E-04 -6.57780833934418E-03 -1.00177746493879E-02 -1.74203970954868E-02 21 7.26166291979722E-03 -1.03224597709007E-01 -3.40401796642444E-02 -1.02659498296050E-01 22 7.33449639646668E-03 -1.04043822267540E-01 6.80877721249035E-02 8.51520962023399E-02 23 1.62645075501455E-03 -2.84598695087067E-02 -3.39529635039257E-02 -1.06100121903601E-02 24 6.80335818450976E-03 -9.45394277394331E-02 -6.01784801762700E-02 9.53305140933078E-02 25 3.58576990526351E-04 -7.33298248648479E-03 -9.22799724245613E-03 2.37224079679209E-03 column 5 6 7 8 row 5 1.00004324482974E+00 6 -1.39940063254796E-03 1.03043070842673E+00 7 1.83411407507742E-03 -3.51862546687043E-02 1.03737778079593E+00 8 1.12383675442581E-03 -2.15600582235397E-02 2.87030117219312E-02 1.00812165656640E+00 9 1.78568291242036E-03 -4.90155103573812E-02 6.46016697692984E-02 -2.85746609217285E-02 10 -4.90155103573812E-02 4.27195375409271E-01 -3.70433053781379E-01 1.03973756311130E-01 11 -5.92010595243266E-02 2.88974570015530E-01 -2.02687867395561E-01 2.80699546005722E-01 12 3.84594989999634E-02 -2.53068744766113E-01 2.80699546005722E-01 1.62556638877883E-01 13 8.76536622027859E-05 -2.76242534177558E-03 -1.99101995117047E-03 3.44741205113092E-03 14 -2.76242534177567E-03 5.41445041283502E-02 3.07258972137306E-02 -5.63268145063175E-02 15 -2.31194641155368E-03 4.00577931195566E-02 4.99883596592987E-03 -4.52297288940453E-02 16 3.50807536194304E-03 -5.80907815569804E-02 -4.52297288940450E-02 5.85600436748238E-02 17 2.16479884511254E-05 -7.24812995998314E-04 -9.24055931581092E-04 5.95638411896227E-04 18 -7.24812995998480E-04 1.77052247937042E-02 2.01692999725337E-02 -1.30692351044485E-02 19 -9.38667439966079E-04 2.07148962868794E-02 2.16545282576143E-02 -1.73054307810777E-02 20 5.96184487441835E-04 -1.30896256621548E-02 -1.73054307810775E-02 6.10506490262931E-03 21 7.24185733686062E-02 -4.85158218038458E-01 -3.87645998264130E-01 -2.44871247567856E-01 22 7.60026912092845E-03 -1.07071758472643E-01 7.21757818406128E-02 -8.52953401925714E-02 23 1.63615859704928E-03 -2.86098959904428E-02 -3.49591254041487E-02 7.42529001943496E-03 24 4.86899204118630E-04 -1.01152764173302E-02 -6.86177132047258E-04 7.98641978772578E-03 25 8.57512927597629E-05 -1.94667004741733E-03 -2.05939160244028E-03 1.39171964075978E-03 column 9 10 11 12 row 9 1.00004431898837E+00 10 -1.43249070384921E-03 1.03101663291482E+00 11 -5.03356342417629E-05 9.60677196480386E-04 9.90356205744751E-01 12 2.20143891869313E-03 -4.20154071860157E-02 -1.49915654293868E-03 1.05588783561313E+00 13 9.84460249224210E-05 -3.08265100468674E-03 4.49249403133617E-03 3.71913436130682E-05 14 -3.08265100468673E-03 5.87860065097618E-02 -7.02966298695557E-02 -2.09946752881224E-03 15 -4.69688387177960E-03 7.62877889892697E-02 -9.15458995399724E-02 -1.67879865747060E-03 16 1.88273854036095E-04 -4.50946113486674E-03 -1.67879865747048E-03 2.24220315536000E-02 17 3.60547003446303E-06 -1.32635738477976E-04 1.48504819737794E-04 3.72719804789325E-05 18 -1.32635738478202E-04 4.16191623799469E-03 -4.15254682687582E-03 -1.15561795315965E-03 19 -1.98171934696486E-04 5.84951499647662E-03 -6.06093768303522E-03 -1.72094376022633E-03 20 -7.06855081108602E-06 1.23662326154355E-04 -1.72094376022663E-03 9.84037401909541E-04 21 7.64981247941441E-03 -1.07588155730136E-01 -1.11543525807602E-01 1.35917791425617E-02 22 7.22553592613418E-02 -4.84617314608295E-01 8.68422715364461E-03 -4.57979942472403E-01 23 1.49124689486965E-04 -3.39889203039177E-03 -2.40421254081188E-04 1.49621728849173E-03 24 2.46092109778874E-03 -4.08744762702433E-02 4.49934204476132E-02 -2.06467538375370E-02 25 3.20624555938762E-05 -7.74494859818938E-04 8.12118406088776E-04 3.41106038657030E-05 column 13 14 15 16 row 13 1.00000001058036E+00 14 -4.57902830196250E-07 1.00001920390280E+00 15 -6.20720542969207E-07 2.56028386210192E-05 1.00003335204074E+00 16 3.51709455370315E-07 -1.45069476699117E-05 -2.05415951762088E-05 1.00000873802178E+00 17 1.90658563512188E-03 -5.12916736518402E-02 7.33503655399358E-02 3.08330645771358E-02 18 -5.12916736518398E-02 3.88095886888078E-01 -3.62348130463598E-01 -1.52315931683800E-01 19 -7.33504763197255E-02 3.62353005505196E-01 -2.48227451925408E-01 -2.00494306914194E-01 20 -3.08330232300557E-02 1.52314112139497E-01 -2.00494306914194E-01 1.44455204534782E-01 21 1.81041588147928E-03 -3.14042565515694E-02 -6.74803840874255E-03 3.84004763998186E-02 22 2.18412883586175E-03 -3.68788081600495E-02 -4.24122416220621E-02 -1.70611662525454E-02 23 7.46817926465694E-03 -1.01605153563193E-01 8.10602672422667E-02 9.06758760292307E-02 24 7.18429961648448E-02 -4.80364998803874E-01 -4.84447338686787E-02 -4.59310006363267E-01 25 7.71137733009961E-03 -1.04214079443793E-01 1.24366660287111E-01 -7.01856196767891E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06882593348223E-09 1.00000009588749E+00 19 -3.17855340398882E-09 1.46426186946325E-07 1.00000022276310E+00 20 7.73092462443004E-10 -3.56139983892501E-08 -5.68188209676412E-08 1.00000000297330E+00 21 1.79700202560792E-03 -3.09801270375312E-02 -2.33474568635030E-02 3.13268051598038E-02 22 1.16813956087255E-04 -2.63040540744591E-03 -3.16542999293245E-03 -1.02969546050125E-03 23 7.26000848112016E-02 -4.83072732241895E-01 7.90015523960596E-02 4.56798548745468E-01 24 8.06623236081527E-03 -1.07985330024163E-01 -8.29368791003786E-02 -9.85155687006606E-02 25 7.25788053945764E-02 -4.82996138010263E-01 3.74805437431784E-01 -2.72732213756289E-01 column 21 22 23 24 row 21 1.00043512303022E+00 22 5.41025797265363E-02 1.00044122035321E+00 23 8.54842150307181E-02 1.60122282852956E-03 1.00000092715777E+00 24 4.84742421718219E-03 6.18508422070729E-02 1.72714756631116E-02 1.00000668247178E+00 25 4.22905673789145E-03 8.09892163463840E-04 1.47422585864742E-01 5.57643681996940E-02 column 25 row 25 1.00000001559387E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 30.39 0.08 10.49 5.28 5.57 2.07 0.87 1.03 0.07 0.09 8.50 1.27 7.14 20.60 3: 0.93 4.81 0.53 6.25 7.30 4.85 0.01 0.30 20.47 0.49 4.97 1.63 3.91 0.77 4: 0.25 1.02 8.22 10.52 0.30 2.90 0.18 1.86 0.01 22.95 2.90 0.79 4.40 0.01 6: 24.93 4.10 12.89 7.45 5.78 0.44 0.70 0.08 0.02 0.07 3.01 0.25 20.38 3.41 7: 1.40 1.29 0.00 7.87 4.15 9.30 6.33 3.15 14.70 0.24 2.65 5.80 0.01 1.91 8: 0.78 0.12 2.48 7.40 13.18 0.59 0.01 2.75 0.35 20.87 2.30 0.43 0.48 8.04 10: 25.02 5.01 0.00 24.68 0.15 0.46 1.01 0.12 0.01 0.11 0.87 9.14 5.84 12.50 11: 0.01 0.57 11.43 0.09 8.18 2.48 1.83 1.66 21.80 0.97 0.35 1.33 3.88 4.40 12: 2.16 0.46 0.23 4.14 8.43 11.93 0.39 7.33 0.01 12.83 8.05 0.04 0.16 0.45 14: 6.93 32.65 6.51 0.10 6.99 2.54 0.87 0.73 0.90 0.06 4.75 5.00 1.04 10.52 15: 0.43 2.51 10.35 1.14 0.09 6.57 7.12 6.21 12.49 0.28 5.92 0.16 6.03 0.37 16: 0.33 0.26 0.58 2.35 1.79 10.80 13.78 8.28 5.15 5.48 10.90 9.82 0.09 0.75 18: 1.66 32.36 15.75 2.65 5.46 0.64 -0.01 0.05 0.04 0.04 2.32 0.18 12.47 7.51 19: 0.39 2.15 1.38 0.85 4.45 0.99 32.47 0.74 5.36 0.09 0.58 1.28 0.78 0.01 20: 0.01 0.44 0.25 0.39 1.12 15.32 3.84 25.33 0.31 2.92 2.69 10.06 3.37 0.34 21: 1.78 0.18 5.22 3.36 10.96 3.19 3.80 0.03 10.79 7.19 14.18 5.73 5.60 1.37 22: 1.76 0.37 0.11 12.91 3.74 6.49 0.00 5.96 0.05 15.13 13.17 7.56 1.95 8.04 23: 0.19 3.74 5.54 0.18 3.57 10.56 0.19 18.92 0.92 2.40 0.77 9.44 16.38 6.38 24: 0.61 4.00 3.10 0.53 5.25 7.65 6.05 10.49 1.76 6.77 1.29 24.81 1.87 9.74 25: 0.10 3.91 4.96 1.87 3.54 0.24 20.57 4.99 4.81 1.01 9.86 5.32 4.39 3.07 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.12 0.92 0.96 2.00 1.13 0.97 0.97 2.00 1.13 0.98 0.96 2.00 1.16 0.94 0.98 2.00 1.17 0.98 1.00 0.93 0.93 0.92 0.92 0.92 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859171507765E-01 2 1.76931235214724E-01 9.90534146621328E-01 3 -1.76117161239741E-01 1.83876091204777E-01 9.90321927711972E-01 4 -1.74734073229484E-01 -1.65243133383931E-02 1.85458694181991E-02 9.99997098849623E-01 5 -1.83398371827726E-02 -4.97736344374581E-03 6.82079907836429E-04 2.28732411844521E-01 column 5 row 5 9.99999989153737E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.53 0.02 30.12 0.04 35.29 2: 5.07 49.08 11.36 8.60 25.90 3: 4.78 50.88 9.48 9.38 25.49 4: 37.63 0.00 11.11 40.91 10.35 5: 17.99 0.03 37.93 41.07 2.98 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.29 1.31 1.30 0.97 1.12 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814082849224E+00 2 2.20393124642553E-01 1.00946585337867E+00 3 2.20191815993939E-01 2.30309456605820E-01 1.00967807228803E+00 4 1.75086810880847E-01 1.80467449749414E-02 1.99641368016975E-02 1.00000290115038E+00 5 1.83671499188498E-02 5.04171090211280E-03 9.47228697382698E-04 2.28732849401176E-01 column 5 row 5 1.00000001084626E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.72 0.01 30.98 0.18 34.11 2: 26.55 8.06 12.64 47.19 5.57 3: 26.62 8.37 8.64 52.61 3.77 4: 9.62 41.57 10.96 0.00 37.85 5: 2.50 41.99 36.78 0.03 18.71 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.69 0.69 0.70 1.02 0.89 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963385385609E-01 2 1.19423653183385E-03 9.73279177424426E-01 3 -1.61252610407067E-03 3.20130616061389E-02 9.64141442981650E-01 4 8.76000614071704E-04 -1.73910124955416E-02 2.39025517966704E-02 9.95155829366394E-01 5 1.46794015575933E-03 -3.96998202833430E-02 -2.23299874550186E-03 -6.69276295645929E-02 6 -3.96998202833427E-02 2.89875600132458E-01 6.41305333247530E-02 3.68471696576463E-01 7 -8.24556335663946E-03 9.71408641003312E-02 9.49203992965231E-02 2.13000216499272E-02 8 6.67207746133096E-02 -3.65288073982771E-01 2.13000216499261E-02 -3.07704876922322E-01 9 -1.46085183620358E-03 3.95125390835175E-02 -5.48518305667623E-02 -3.80208313080564E-02 10 3.95125390835176E-02 -2.88510252924568E-01 2.74145093984126E-01 2.53551650957354E-01 11 -6.04618797310498E-02 3.60122273768092E-01 -2.09899850334529E-01 -1.73220217385370E-01 12 -2.89781180630359E-02 1.14966950603703E-01 -1.73220217385371E-01 -4.03322884283394E-03 13 -1.33545083640781E-03 3.68629443032838E-02 4.93567138126684E-02 -2.91004812377356E-02 14 3.68629443032837E-02 -3.20025524884860E-01 -2.97107193879405E-01 1.75144683672436E-01 15 4.92895858389998E-02 -2.94863080904912E-01 -1.96485840194499E-01 2.19036819213669E-01 16 -2.90629656427826E-02 1.73890523465020E-01 2.19036819213669E-01 4.59662238688588E-02 17 -9.06346680123948E-05 2.83113471749430E-03 4.34719943688365E-03 -4.05349956059256E-04 18 2.83113471749427E-03 -5.34172185543563E-02 -7.03774531505084E-02 6.57780833934433E-03 19 4.34112771897344E-03 -7.01411462295777E-02 -9.00571848254825E-02 1.01339642111694E-02 20 -4.03417580605958E-04 6.50260166797368E-03 1.01339642111697E-02 1.74107315232053E-02 21 6.41999011511115E-03 -8.62588213376921E-02 -5.57481617694544E-02 -1.06710356958043E-01 22 -6.48901126231926E-03 8.70079700021472E-02 -5.96114097782584E-02 -1.05640144609677E-01 23 -1.61266311168136E-03 2.81106177280932E-02 3.44235294798914E-02 1.05620887400243E-02 24 -6.77174165620962E-03 9.37628926040897E-02 6.09676689148876E-02 -9.60178598134762E-02 25 -3.57425149657917E-04 7.30176399009866E-03 9.26792620688446E-03 -2.38737771948237E-03 column 5 6 7 8 row 5 9.99956755170266E-01 6 1.39940063254889E-03 9.69569291573266E-01 7 -1.83411407507753E-03 3.51862546687051E-02 9.62622219204063E-01 8 -1.12383675442608E-03 2.15600582235397E-02 -2.87030117219323E-02 9.91878343433597E-01 9 1.54879372004900E-03 -4.17070098969648E-02 5.92010595243263E-02 -3.84594989999634E-02 10 -4.17070098969652E-02 2.96856022274731E-01 -2.88974570015528E-01 2.53068744766113E-01 11 -6.46016697692984E-02 3.70433053781378E-01 -2.16454760849540E-01 1.70513884745727E-01 12 2.85746609217286E-02 -1.03973756311130E-01 1.70513884745724E-01 7.31512483130470E-03 13 -8.18342087472083E-05 2.54979228185402E-03 2.31194641155389E-03 -3.50807536194316E-03 14 2.54979228185417E-03 -4.75744302451770E-02 -4.00577931195570E-02 5.80907815569806E-02 15 1.99101995117037E-03 -3.07258972137303E-02 -1.81026350536223E-02 4.79944606627360E-02 16 -3.44741205113096E-03 5.63268145063173E-02 4.79944606627370E-02 -5.75602170687117E-02 17 -2.14166818848767E-05 7.15361933921172E-04 9.38667439966084E-04 -5.96184487441802E-04 18 7.15361933920783E-04 -1.73423467425206E-02 -2.07148962868799E-02 1.30896256621551E-02 19 9.24055931581231E-04 -2.01692999725337E-02 -2.24718930302162E-02 1.73383829907125E-02 20 -5.95638411896658E-04 1.30692351044484E-02 1.73383829907124E-02 -6.04194896638703E-03 21 7.21185292542224E-02 -4.78609554196142E-01 -3.95003864606164E-01 -2.49418203401274E-01 22 6.72522234131264E-03 -8.94937303615518E-02 6.45265229727869E-02 -1.06842644682292E-01 23 -1.62187748384484E-03 2.82485798399489E-02 3.54413223144997E-02 -7.34253043921369E-03 24 -2.70914033456685E-04 5.29968351542850E-03 6.40830927807057E-03 -1.08183673029421E-02 25 -8.27356435555494E-05 1.86676655777567E-03 2.16727128941817E-03 -1.40693802530207E-03 column 9 10 11 12 row 9 9.99955681011627E-01 10 1.43249070384999E-03 9.68983367085181E-01 11 5.03356342417501E-05 -9.60677196480626E-04 1.00964379425525E+00 12 -2.20143891869344E-03 4.20154071860162E-02 1.49915654294025E-03 9.44112164386872E-01 13 9.30406038387450E-05 -2.88454866609495E-03 4.69688387177962E-03 -1.88273854036044E-04 14 -2.88454866609461E-03 5.26225690530663E-02 -7.62877889892699E-02 4.50946113486628E-03 15 -4.49249403133631E-03 7.02966298695556E-02 -9.65487327345802E-02 5.40440424451372E-03 16 -3.71913436126320E-05 2.09946752881153E-03 5.40440424451361E-03 1.60267220057939E-02 17 2.64055505108122E-06 -9.49196239155417E-05 1.98171934696545E-04 7.06855081156808E-06 18 -9.49196239155257E-05 2.82217352936457E-03 -5.84951499647629E-03 -1.23662326154675E-04 19 -1.48504819737696E-04 4.15254682687632E-03 -8.12861111562391E-03 -3.02314311506151E-04 20 -3.72719804788841E-05 1.15561795315964E-03 -3.02314311506390E-04 3.86493143661643E-04 21 6.78137659696999E-03 -9.01311906815018E-02 -1.25384694375265E-01 -4.41306445614117E-03 22 7.19498556534604E-02 -4.77957621246162E-01 8.87569618305015E-03 -4.66772033594133E-01 23 -6.94073106950579E-06 1.49181781256697E-04 4.26584452008214E-03 9.14521615980108E-05 24 2.40401703311235E-03 -3.95118082859810E-02 4.59642491536418E-02 -2.21966954908751E-02 25 2.50288439363008E-05 -5.92450638925891E-04 1.02135705494253E-03 -9.78215137356770E-05 column 13 14 15 16 row 13 9.99999989419645E-01 14 4.57902830956709E-07 9.99980796097198E-01 15 6.20720542607870E-07 -2.56028386214169E-05 9.99966647959266E-01 16 -3.51709455289777E-07 1.45069476696108E-05 2.05415951768064E-05 9.99991261978225E-01 17 1.90658396749403E-03 -5.12915983109954E-02 7.33504763197257E-02 3.08330232300563E-02 18 -5.12915983109957E-02 3.88092537571482E-01 -3.62353005505196E-01 -1.52314112139498E-01 19 -7.33503655399359E-02 3.62348130463598E-01 -2.48234483391440E-01 -2.00491519201023E-01 20 -3.08330645771356E-02 1.52315931683799E-01 -2.00491519201023E-01 1.44454601614650E-01 21 -1.75721321806834E-03 3.01263155788337E-02 5.03260871709841E-03 -3.83546197338819E-02 22 2.13633432514108E-03 -3.57252581144021E-02 -4.15581860733415E-02 -1.83549252442421E-02 23 7.46760578953919E-03 -1.01589387954987E-01 8.10814623741319E-02 9.06716825425293E-02 24 7.18419115359301E-02 -4.80335563931839E-01 -4.84132647442819E-02 -4.59335132190511E-01 25 7.71133935762001E-03 -1.04212990124305E-01 1.24368045531761E-01 -7.01913897419187E-03 column 17 18 19 20 row 17 9.99999999955720E-01 18 2.06882621971161E-09 9.99999904112509E-01 19 3.17855338577422E-09 -1.46426187418169E-07 9.99999777236905E-01 20 -7.73092416472831E-10 3.56139978896497E-08 5.68188203466102E-08 9.99999997026704E-01 21 -1.79396646969212E-03 3.08997096448900E-02 2.32380573557811E-02 -3.13341509870328E-02 22 9.85154194938731E-05 -2.17147526978133E-03 -2.70174039095001E-03 -1.44213227241804E-03 23 7.26000452390988E-02 -4.83071597632124E-01 7.90031077060646E-02 4.56798394778658E-01 24 8.06603800829476E-03 -1.07979883941791E-01 -8.29303379219641E-02 -9.85192005051976E-02 25 7.25788016809656E-02 -4.82996028735995E-01 3.74805582237946E-01 -2.72732256288902E-01 column 21 22 23 24 row 21 9.99564876969781E-01 22 5.08723711835449E-02 9.99558779646794E-01 23 -8.54200560222764E-02 -1.16501975660423E-04 9.99999072842228E-01 24 -3.31037168626735E-03 6.15984424526544E-02 1.72516155492409E-02 9.99993317528219E-01 25 -4.20762543525795E-03 7.39387645094165E-04 1.47422255128435E-01 5.57632677931051E-02 column 25 row 25 9.99999984406129E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 26.69 0.29 21.08 0.28 1.56 8.14 0.52 0.01 0.03 0.25 2.40 6.66 9.12 0.51 3: 0.72 2.10 1.07 4.80 8.82 1.65 1.03 2.66 14.16 9.90 0.21 19.58 0.10 2.80 4: 0.16 6.80 0.51 3.60 1.62 1.90 20.03 0.73 2.82 7.13 9.89 0.14 1.54 2.28 6: 4.52 33.43 11.37 2.00 3.66 3.32 0.22 0.40 0.03 0.26 0.41 0.49 15.68 0.01 7: 0.65 1.11 0.46 1.57 0.75 14.27 0.10 22.16 7.23 0.36 0.41 11.75 2.85 0.01 8: 2.02 1.86 2.15 1.31 5.34 0.93 19.21 3.41 4.84 5.24 6.74 2.00 0.27 4.52 10: 3.77 39.82 3.83 5.08 1.35 4.10 0.01 0.85 0.52 0.05 0.20 1.52 8.42 4.12 11: 2.71 1.74 4.98 0.03 8.05 5.51 4.55 0.38 16.79 0.14 1.07 6.32 0.01 3.15 12: 0.01 0.01 0.01 0.00 2.88 10.67 0.34 34.09 0.24 1.59 10.42 0.27 0.92 11.68 14: 32.02 0.00 5.30 19.72 0.26 0.41 0.04 0.00 0.03 0.00 0.00 15.17 0.95 7.27 15: 0.00 0.36 9.48 2.44 0.39 4.48 11.57 0.80 15.32 2.00 1.17 8.71 2.21 1.39 16: 0.72 0.18 0.03 3.99 21.03 0.10 0.06 0.47 4.18 18.13 14.56 1.78 0.79 3.49 18: 15.87 0.44 27.56 13.90 0.12 0.46 0.02 0.05 0.30 0.01 0.06 2.45 9.61 1.89 19: 2.04 0.01 0.20 6.94 8.55 8.92 0.94 0.06 20.10 1.04 0.24 0.32 2.58 6.79 20: 0.18 0.01 0.36 3.19 9.40 0.00 20.60 1.67 0.19 14.21 10.16 1.45 2.11 1.28 21: 0.72 5.34 1.55 1.35 1.77 16.01 4.37 13.27 0.59 0.68 5.81 9.55 13.00 0.55 22: 0.56 6.24 0.63 1.06 4.37 14.03 0.19 18.07 0.00 0.58 7.70 1.78 9.90 22.94 23: 1.77 0.15 3.64 10.60 2.02 0.18 14.24 0.74 0.66 12.22 7.73 0.02 11.48 0.01 24: 3.46 0.08 0.80 11.69 8.63 0.07 0.08 0.06 5.22 16.04 13.99 3.60 1.97 14.03 25: 1.45 0.05 5.02 6.46 9.43 4.84 1.86 0.10 6.73 10.15 6.82 6.52 6.63 11.30 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.18 0.94 0.91 2.00 1.18 0.97 0.93 2.00 1.19 0.90 1.00 2.00 1.15 0.94 0.98 2.00 1.17 0.98 1.00 0.91 0.91 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 6 A.g 30.39% 2 S -9.897 2.00 1 C 25.02% 2 S -9.897 2.00 3 C 24.93% 2 S -9.897 2.00 2 C 6.93% 2 S -9.897 2.00 6 C 2.16% 1 P:y -0.665 0.67 3 C 1.78% 1 S -3.310 1.00 11 H 1.76% 1 S -3.310 1.00 12 H 1.66% 2 S -9.897 2.00 7 C 1.40% 1 P:x -0.665 0.67 2 C -18.237 2.00 6 B.u 32.02% 2 S -9.897 2.00 6 C 26.69% 2 S -9.897 2.00 1 C 15.87% 2 S -9.897 2.00 7 C 4.52% 2 S -9.897 2.00 2 C 3.77% 2 S -9.897 2.00 3 C 3.46% 1 S -3.310 1.00 15 H 2.71% 1 P:x -0.665 0.67 3 C 2.04% 1 P:x -0.665 0.67 7 C 2.02% 1 P:y -0.665 0.67 2 C 1.77% 1 S -3.310 1.00 14 H 1.45% 1 S -3.310 1.00 16 H -17.332 2.00 7 A.g 32.65% 2 S -9.897 2.00 6 C 32.36% 2 S -9.897 2.00 7 C 5.01% 2 S -9.897 2.00 3 C 4.81% 1 P:x -0.665 0.67 1 C 4.10% 2 S -9.897 2.00 2 C 4.00% 1 S -3.310 1.00 15 H 3.91% 1 S -3.310 1.00 16 H 3.74% 1 S -3.310 1.00 14 H 2.51% 1 P:x -0.665 0.67 6 C 2.15% 1 P:x -0.665 0.67 7 C 1.29% 1 P:x -0.665 0.67 2 C 1.02% 1 P:y -0.665 0.67 1 C -16.909 2.00 7 B.u 39.82% 2 S -9.897 2.00 3 C 33.43% 2 S -9.897 2.00 2 C 6.80% 1 P:y -0.665 0.67 1 C 6.24% 1 S -3.310 1.00 12 H 5.34% 1 S -3.310 1.00 11 H 2.10% 1 P:x -0.665 0.67 1 C 1.86% 1 P:y -0.665 0.67 2 C 1.74% 1 P:x -0.665 0.67 3 C 1.11% 1 P:x -0.665 0.67 2 C -16.088 2.00 8 B.u 27.56% 2 S -9.897 2.00 7 C 21.08% 2 S -9.897 2.00 1 C 11.37% 2 S -9.897 2.00 2 C 9.48% 1 P:x -0.665 0.67 6 C 5.30% 2 S -9.897 2.00 6 C 5.02% 1 S -3.310 1.00 16 H 4.98% 1 P:x -0.665 0.67 3 C 3.83% 2 S -9.897 2.00 3 C 3.64% 1 S -3.310 1.00 14 H 2.15% 1 P:y -0.665 0.67 2 C 1.55% 1 S -3.310 1.00 11 H 1.07% 1 P:x -0.665 0.67 1 C -14.168 2.00 8 A.g 15.75% 2 S -9.897 2.00 7 C 12.89% 2 S -9.897 2.00 2 C 11.43% 1 P:x -0.665 0.67 3 C 10.49% 2 S -9.897 2.00 1 C 10.35% 1 P:x -0.665 0.67 6 C 8.22% 1 P:y -0.665 0.67 1 C 6.51% 2 S -9.897 2.00 6 C 5.54% 1 S -3.310 1.00 14 H 5.22% 1 S -3.310 1.00 11 H 4.96% 1 S -3.310 1.00 16 H 3.10% 1 S -3.310 1.00 15 H 2.48% 1 P:y -0.665 0.67 2 C 1.38% 1 P:x -0.665 0.67 7 C -13.399 2.00 9 A.g 24.68% 2 S -9.897 2.00 3 C 12.91% 1 S -3.310 1.00 12 H 10.52% 1 P:y -0.665 0.67 1 C 7.87% 1 P:x -0.665 0.67 2 C 7.45% 2 S -9.897 2.00 2 C 7.40% 1 P:y -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 1 C 5.28% 2 S -9.897 2.00 1 C 4.14% 1 P:y -0.665 0.67 3 C 3.36% 1 S -3.310 1.00 11 H 2.65% 2 S -9.897 2.00 7 C 2.35% 1 P:y -0.665 0.67 6 C 1.87% 1 S -3.310 1.00 16 H 1.14% 1 P:x -0.665 0.67 6 C -12.771 2.00 9 B.u 19.72% 2 S -9.897 2.00 6 C 13.90% 2 S -9.897 2.00 7 C 11.69% 1 S -3.310 1.00 15 H 10.60% 1 S -3.310 1.00 14 H 6.94% 1 P:x -0.665 0.67 7 C 6.46% 1 S -3.310 1.00 16 H 5.08% 2 S -9.897 2.00 3 C 4.80% 1 P:x -0.665 0.67 1 C 3.99% 1 P:y -0.665 0.67 6 C 3.60% 1 P:y -0.665 0.67 1 C 3.19% 1 P:y -0.665 0.67 7 C 2.44% 1 P:x -0.665 0.67 6 C 2.00% 2 S -9.897 2.00 2 C 1.57% 1 P:x -0.665 0.67 2 C 1.35% 1 S -3.310 1.00 11 H 1.31% 1 P:y -0.665 0.67 2 C 1.06% 1 S -3.310 1.00 12 H -12.178 2.00 10 A.g 13.18% 1 P:y -0.665 0.67 2 C 10.96% 1 S -3.310 1.00 11 H 8.43% 1 P:y -0.665 0.67 3 C 8.18% 1 P:x -0.665 0.67 3 C 7.30% 1 P:x -0.665 0.67 1 C 6.99% 2 S -9.897 2.00 6 C 5.78% 2 S -9.897 2.00 2 C 5.57% 2 S -9.897 2.00 1 C 5.46% 2 S -9.897 2.00 7 C 5.25% 1 S -3.310 1.00 15 H 4.45% 1 P:x -0.665 0.67 7 C 4.15% 1 P:x -0.665 0.67 2 C 3.74% 1 S -3.310 1.00 12 H 3.57% 1 S -3.310 1.00 14 H 3.54% 1 S -3.310 1.00 16 H 1.79% 1 P:y -0.665 0.67 6 C 1.12% 1 P:y -0.665 0.67 7 C -10.806 2.00 11 A.g 15.32% 1 P:y -0.665 0.67 7 C 11.93% 1 P:y -0.665 0.67 3 C 10.80% 1 P:y -0.665 0.67 6 C 10.56% 1 S -3.310 1.00 14 H 9.30% 1 P:x -0.665 0.67 2 C 7.65% 1 S -3.310 1.00 15 H 6.57% 1 P:x -0.665 0.67 6 C 6.49% 1 S -3.310 1.00 12 H 4.85% 1 P:x -0.665 0.67 1 C 3.19% 1 S -3.310 1.00 11 H 2.90% 1 P:y -0.665 0.67 1 C 2.54% 2 S -9.897 2.00 6 C 2.48% 1 P:x -0.665 0.67 3 C 2.07% 2 S -9.897 2.00 1 C -10.355 2.00 10 B.u 21.03% 1 P:y -0.665 0.67 6 C 9.43% 1 S -3.310 1.00 16 H 9.40% 1 P:y -0.665 0.67 7 C 8.82% 1 P:x -0.665 0.67 1 C 8.63% 1 S -3.310 1.00 15 H 8.55% 1 P:x -0.665 0.67 7 C 8.05% 1 P:x -0.665 0.67 3 C 5.34% 1 P:y -0.665 0.67 2 C 4.37% 1 S -3.310 1.00 12 H 3.66% 2 S -9.897 2.00 2 C 2.88% 1 P:y -0.665 0.67 3 C 2.02% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 11 H 1.62% 1 P:y -0.665 0.67 1 C 1.56% 2 S -9.897 2.00 1 C 1.35% 2 S -9.897 2.00 3 C -9.706 2.00 11 B.u 16.01% 1 S -3.310 1.00 11 H 14.27% 1 P:x -0.665 0.67 2 C 14.03% 1 S -3.310 1.00 12 H 10.67% 1 P:y -0.665 0.67 3 C 8.92% 1 P:x -0.665 0.67 7 C 8.14% 2 S -9.897 2.00 1 C 5.51% 1 P:x -0.665 0.67 3 C 4.84% 1 S -3.310 1.00 16 H 4.48% 1 P:x -0.665 0.67 6 C 4.10% 2 S -9.897 2.00 3 C 3.32% 2 S -9.897 2.00 2 C 1.90% 1 P:y -0.665 0.67 1 C 1.65% 1 P:x -0.665 0.67 1 C -9.292 2.00 12 B.u 20.60% 1 P:y -0.665 0.67 7 C 20.03% 1 P:y -0.665 0.67 1 C 19.21% 1 P:y -0.665 0.67 2 C 14.24% 1 S -3.310 1.00 14 H 11.57% 1 P:x -0.665 0.67 6 C 4.55% 1 P:x -0.665 0.67 3 C 4.37% 1 S -3.310 1.00 11 H 1.86% 1 S -3.310 1.00 16 H 1.03% 1 P:x -0.665 0.67 1 C -9.271 2.00 12 A.g 32.47% 1 P:x -0.665 0.67 7 C 20.57% 1 S -3.310 1.00 16 H 13.78% 1 P:y -0.665 0.67 6 C 7.12% 1 P:x -0.665 0.67 6 C 6.33% 1 P:x -0.665 0.67 2 C 6.05% 1 S -3.310 1.00 15 H 3.84% 1 P:y -0.665 0.67 7 C 3.80% 1 S -3.310 1.00 11 H 1.83% 1 P:x -0.665 0.67 3 C 1.01% 2 S -9.897 2.00 3 C -8.726 2.00 13 B.u 34.09% 1 P:y -0.665 0.67 3 C 22.16% 1 P:x -0.665 0.67 2 C 18.07% 1 S -3.310 1.00 12 H 13.27% 1 S -3.310 1.00 11 H 3.41% 1 P:y -0.665 0.67 2 C 2.66% 1 P:x -0.665 0.67 1 C 1.67% 1 P:y -0.665 0.67 7 C -8.106 2.00 14 B.u 20.10% 1 P:x -0.665 0.67 7 C 16.79% 1 P:x -0.665 0.67 3 C 15.32% 1 P:x -0.665 0.67 6 C 14.16% 1 P:x -0.665 0.67 1 C 7.23% 1 P:x -0.665 0.67 2 C 6.73% 1 S -3.310 1.00 16 H 5.22% 1 S -3.310 1.00 15 H 4.84% 1 P:y -0.665 0.67 2 C 4.18% 1 P:y -0.665 0.67 6 C 2.82% 1 P:y -0.665 0.67 1 C -8.088 2.00 13 A.g 25.33% 1 P:y -0.665 0.67 7 C 18.92% 1 S -3.310 1.00 14 H 10.49% 1 S -3.310 1.00 15 H 8.28% 1 P:y -0.665 0.67 6 C 7.33% 1 P:y -0.665 0.67 3 C 6.21% 1 P:x -0.665 0.67 6 C 5.96% 1 S -3.310 1.00 12 H 4.99% 1 S -3.310 1.00 16 H 3.15% 1 P:x -0.665 0.67 2 C 2.75% 1 P:y -0.665 0.67 2 C 1.86% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 1 C -7.369 2.00 1 A.u 34.72% 1 P:z -0.665 0.67 1 C 26.62% 1 P:z -0.665 0.67 3 C 26.55% 1 P:z -0.665 0.67 2 C 9.62% 1 P:z -0.665 0.67 6 C 2.50% 1 P:z -0.665 0.67 7 C -7.202 2.00 15 B.u 18.13% 1 P:y -0.665 0.67 6 C 16.04% 1 S -3.310 1.00 15 H 14.21% 1 P:y -0.665 0.67 7 C 12.22% 1 S -3.310 1.00 14 H 10.15% 1 S -3.310 1.00 16 H 9.90% 1 P:x -0.665 0.67 1 C 7.13% 1 P:y -0.665 0.67 1 C 5.24% 1 P:y -0.665 0.67 2 C 2.00% 1 P:x -0.665 0.67 6 C 1.59% 1 P:y -0.665 0.67 3 C 1.04% 1 P:x -0.665 0.67 7 C -6.721 2.00 14 A.g 21.80% 1 P:x -0.665 0.67 3 C 20.47% 1 P:x -0.665 0.67 1 C 14.70% 1 P:x -0.665 0.67 2 C 12.49% 1 P:x -0.665 0.67 6 C 10.79% 1 S -3.310 1.00 11 H 5.36% 1 P:x -0.665 0.67 7 C 5.15% 1 P:y -0.665 0.67 6 C 4.81% 1 S -3.310 1.00 16 H 1.76% 1 S -3.310 1.00 15 H -6.585 2.00 15 A.g 22.95% 1 P:y -0.665 0.67 1 C 20.87% 1 P:y -0.665 0.67 2 C 15.13% 1 S -3.310 1.00 12 H 12.83% 1 P:y -0.665 0.67 3 C 7.19% 1 S -3.310 1.00 11 H 6.77% 1 S -3.310 1.00 15 H 5.48% 1 P:y -0.665 0.67 6 C 2.92% 1 P:y -0.665 0.67 7 C 2.40% 1 S -3.310 1.00 14 H 1.01% 1 S -3.310 1.00 16 H -5.934 2.00 1 B.g 37.63% 1 P:z -0.665 0.67 6 C 34.53% 1 P:z -0.665 0.67 1 C 17.99% 1 P:z -0.665 0.67 7 C 5.07% 1 P:z -0.665 0.67 2 C 4.78% 1 P:z -0.665 0.67 3 C -4.655 2.00 2 A.u 41.99% 1 P:z -0.665 0.67 7 C 41.57% 1 P:z -0.665 0.67 6 C 8.37% 1 P:z -0.665 0.67 3 C 8.06% 1 P:z -0.665 0.67 2 C -4.339 2.00 2 B.g 50.88% 1 P:z -0.665 0.67 3 C 49.08% 1 P:z -0.665 0.67 2 C -3.325 2.00 3 B.g 37.93% 1 P:z -0.665 0.67 7 C 30.12% 1 P:z -0.665 0.67 1 C 11.36% 1 P:z -0.665 0.67 2 C 11.11% 1 P:z -0.665 0.67 6 C 9.48% 1 P:z -0.665 0.67 3 C 0.149 0.00 3 A.u 36.78% 1 P:z -0.665 0.67 7 C 30.98% 1 P:z -0.665 0.67 1 C 12.64% 1 P:z -0.665 0.67 2 C 10.96% 1 P:z -0.665 0.67 6 C 8.64% 1 P:z -0.665 0.67 3 C 1.419 0.00 4 A.u 52.61% 1 P:z -0.665 0.67 3 C 47.19% 1 P:z -0.665 0.67 2 C 1.815 0.00 4 B.g 41.07% 1 P:z -0.665 0.67 7 C 40.91% 1 P:z -0.665 0.67 6 C 9.38% 1 P:z -0.665 0.67 3 C 8.60% 1 P:z -0.665 0.67 2 C 3.569 0.00 5 A.u 37.85% 1 P:z -0.665 0.67 6 C 34.11% 1 P:z -0.665 0.67 1 C 18.71% 1 P:z -0.665 0.67 7 C 5.57% 1 P:z -0.665 0.67 2 C 3.77% 1 P:z -0.665 0.67 3 C ======================================= OCCUPIED-VIRTUAL DIPOLE MATRIX ELEMENTS *** (numeric integrals) *** ======================================= ************************************************************************** * * * EXCITATION ENERGY CALCULATION, a part of the ADF-RESPONSE code * * * * RESPONSE, extension of the ADF program for linear and nonlinear * * response calculations, by: * * S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, * * with contributions by: * * J.A. Groeneveld, F. Kootstra, and V.P. Osinga * * version of February 1999, in ADF99 * * * * The most extensive description of the used algorithms is * * given in: S.J.A. van Gisbergen, J.G. Snijders, E.J. Baerends * * Comp. Phys. Commun. 118 (1999) p.119-138 * * and in: S.J.A. van Gisbergen, Ph.D. thesis Amsterdam (1998) * * * ************************************************************************** ************************************************************************** * * * Data for EXCITATION program part * * * * Relevant references are: * * S.J.A. van Gisbergen, J.G. Snijders, E.J. Baerends, * * Comput. Phys. Commun. 118, p.119 (1999) * * S.J.A. van Gisbergen, F. Kootstra, P.R.T. Schipper, O.V. Gritsenko, * * J. G. Snijders, E.J. Baerends, Phys. Rev. A57 p.2556 (1998) * * * * Ch. Jamorski, M.E. Casida, and D.R. Salahub * * J. Chem. Phys. 104, p.5134 (1996) * * R. Bauernschmitt and R. Ahlrichs Chem. Phys. Lett. 256, p.454 (1996) * * * * Maximum number of cycles in Davidson part, ndvcyc = 200 * * * * The exchange correlation kernel f_xc which is used, is * * Adiabatic LDA, which is frequency-independent. * * * * Tails of functions are neglected * * tailbas = 0.1000000000E-13 * * tailfit = 0.1000000000E-13 * * Dipole-allowed irreps are = B.u * * A.u * * B.u * * * * Nr of excitation energies per irrep to be calculated * * Excitations calculated with the davidson method * * 5 of 313 excitations in irrep B.u column 1 * * * ************************************************************************** The Clebsch-Gordan series for each direct product A.g B.g A.u B.u ------- ------- ------- ------- A.g * A.g X - - - A.g * B.g - X - - A.g * A.u - - X - A.g * B.u - - - X B.g * A.g - X - - B.g * B.g X - - - B.g * A.u - - - X B.g * B.u - - X - A.u * A.g - - X - A.u * B.g - - - X A.u * A.u X - - - A.u * B.u - X - - B.u * A.g - - - X B.u * B.g - - X - B.u * A.u - X - - B.u * B.u X - - - ************************************************************************** ***** STARTING CALCULATION OF SINGLET-SINGLET EXCITATION ENERGIES ****** ************************************************************************** Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1713435841E+00 i, eigenvalue(i) in dvdson 2 0.2043005352E+00 i, eigenvalue(i) in dvdson 3 0.2643712701E+00 i, eigenvalue(i) in dvdson 4 0.2895138824E+00 i, eigenvalue(i) in dvdson 5 0.3404504365E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1713225302E+00 i, eigenvalue(i) in dvdson 2 0.1784625944E+00 i, eigenvalue(i) in dvdson 3 0.2643598983E+00 i, eigenvalue(i) in dvdson 4 0.2810761850E+00 i, eigenvalue(i) in dvdson 5 0.3308639252E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1713091475E+00 i, eigenvalue(i) in dvdson 2 0.1742031233E+00 i, eigenvalue(i) in dvdson 3 0.2577143607E+00 i, eigenvalue(i) in dvdson 4 0.2643621035E+00 i, eigenvalue(i) in dvdson 5 0.3307978802E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1713080516E+00 i, eigenvalue(i) in dvdson 2 0.1741932216E+00 i, eigenvalue(i) in dvdson 3 0.2387033580E+00 i, eigenvalue(i) in dvdson 4 0.2642378935E+00 i, eigenvalue(i) in dvdson 5 0.2952079226E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1712853774E+00 i, eigenvalue(i) in dvdson 2 0.1741614592E+00 i, eigenvalue(i) in dvdson 3 0.2346641073E+00 i, eigenvalue(i) in dvdson 4 0.2532667853E+00 i, eigenvalue(i) in dvdson 5 0.2753775080E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1711899913E+00 i, eigenvalue(i) in dvdson 2 0.1741613943E+00 i, eigenvalue(i) in dvdson 3 0.2157860285E+00 i, eigenvalue(i) in dvdson 4 0.2350233661E+00 i, eigenvalue(i) in dvdson 5 0.2656028767E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710857785E+00 i, eigenvalue(i) in dvdson 2 0.1741613690E+00 i, eigenvalue(i) in dvdson 3 0.2126528385E+00 i, eigenvalue(i) in dvdson 4 0.2349989296E+00 i, eigenvalue(i) in dvdson 5 0.2653510905E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710851133E+00 i, eigenvalue(i) in dvdson 2 0.1741547813E+00 i, eigenvalue(i) in dvdson 3 0.2126045657E+00 i, eigenvalue(i) in dvdson 4 0.2349980566E+00 i, eigenvalue(i) in dvdson 5 0.2652081911E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710851126E+00 i, eigenvalue(i) in dvdson 2 0.1741351046E+00 i, eigenvalue(i) in dvdson 3 0.2126045265E+00 i, eigenvalue(i) in dvdson 4 0.2348709318E+00 i, eigenvalue(i) in dvdson 5 0.2576287100E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710768937E+00 i, eigenvalue(i) in dvdson 2 0.1740915891E+00 i, eigenvalue(i) in dvdson 3 0.2126044467E+00 i, eigenvalue(i) in dvdson 4 0.2345840049E+00 i, eigenvalue(i) in dvdson 5 0.2554519145E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710732740E+00 i, eigenvalue(i) in dvdson 2 0.1740895598E+00 i, eigenvalue(i) in dvdson 3 0.2126044332E+00 i, eigenvalue(i) in dvdson 4 0.2345746128E+00 i, eigenvalue(i) in dvdson 5 0.2552211555E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710630193E+00 i, eigenvalue(i) in dvdson 2 0.1740891238E+00 i, eigenvalue(i) in dvdson 3 0.2126043356E+00 i, eigenvalue(i) in dvdson 4 0.2344533203E+00 i, eigenvalue(i) in dvdson 5 0.2552143945E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1710047934E+00 i, eigenvalue(i) in dvdson 2 0.1740758325E+00 i, eigenvalue(i) in dvdson 3 0.2126043300E+00 i, eigenvalue(i) in dvdson 4 0.2341861580E+00 i, eigenvalue(i) in dvdson 5 0.2552143583E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1709839173E+00 i, eigenvalue(i) in dvdson 2 0.1740701924E+00 i, eigenvalue(i) in dvdson 3 0.2126043300E+00 i, eigenvalue(i) in dvdson 4 0.2341841326E+00 i, eigenvalue(i) in dvdson 5 0.2552143391E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1708407674E+00 i, eigenvalue(i) in dvdson 2 0.1740635259E+00 i, eigenvalue(i) in dvdson 3 0.2126043004E+00 i, eigenvalue(i) in dvdson 4 0.2341841187E+00 i, eigenvalue(i) in dvdson 5 0.2552143267E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1708401074E+00 i, eigenvalue(i) in dvdson 2 0.1740576674E+00 i, eigenvalue(i) in dvdson 3 0.2126042734E+00 i, eigenvalue(i) in dvdson 4 0.2341841181E+00 i, eigenvalue(i) in dvdson 5 0.2552143255E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1708401061E+00 i, eigenvalue(i) in dvdson 2 0.1740335703E+00 i, eigenvalue(i) in dvdson 3 0.2126042044E+00 i, eigenvalue(i) in dvdson 4 0.2341841128E+00 i, eigenvalue(i) in dvdson 5 0.2552143250E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1708401039E+00 i, eigenvalue(i) in dvdson 2 0.1739928665E+00 i, eigenvalue(i) in dvdson 3 0.2126040958E+00 i, eigenvalue(i) in dvdson 4 0.2341841049E+00 i, eigenvalue(i) in dvdson 5 0.2552143243E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1708401038E+00 i, eigenvalue(i) in dvdson 2 0.1739889661E+00 i, eigenvalue(i) in dvdson 3 0.2126040901E+00 i, eigenvalue(i) in dvdson 4 0.2341841048E+00 i, eigenvalue(i) in dvdson 5 0.2552143233E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.1708400957E+00 i, eigenvalue(i) in dvdson 2 0.1739874213E+00 i, eigenvalue(i) in dvdson 3 0.2126040864E+00 i, eigenvalue(i) in dvdson 4 0.2341841005E+00 i, eigenvalue(i) in dvdson 5 0.2552143156E+00 ************************************************************************** * * * Final excitation energies from Davidson algorithm * * * ************************************************************************** Number of loops in Davidson routine = 20 Number of matrix-vector multiplications = 24 Type of excitations = SINGLET-SINGLET Symmetry B.u Excitation energies E in a.u. and eV, dE wrt prev. cycle, oscillator strengths f in a.u. no. E/a.u. E/eV f dE/a.u. ----------------------------------------------------- 1 0.17084 4.6488 0.16526E-01 0.28E-08 2 0.17399 4.7344 0.67884 0.54E-06 3 0.21260 5.7853 0.10110 0.15E-08 4 0.23418 6.3725 0.20696E-01 0.20E-08 5 0.25521 6.9447 0.23830 0.39E-08 Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed) no. E/eV f mu (x,y,z) ------------------------------------------------------------------ 1 4.6488 0.16526E-01 0.38050 -0.17923E-01 0.0000 2 4.7344 0.67884 -2.2878 0.78657 0.0000 3 5.7853 0.10110 0.62216 0.57113 0.0000 4 6.3725 0.20696E-01 0.33395 -0.14507 0.0000 5 6.9447 0.23830 -1.1486 0.28526 0.0000 Major MO -> MO transitions for the above excitations Excitation Occupied to virtual Contribution Nr. orbitals weight contribibutions to (sum=1) transition dipole moment x y z 1: 2b.g -> 3a.u 0.5777 0.6987 0.9424 0.0000 1: 3b.g -> 4a.u 0.4020 -0.5991 -0.7977 0.0000 1: 3b.g -> 3a.u 0.0180 0.4328 -0.1121 0.0000 1: 2a.u -> 4b.g 0.0007 -0.0371 -0.0243 0.0000 2: 3b.g -> 3a.u 0.9060 -3.0443 0.7887 0.0000 2: 2a.u -> 4b.g 0.0456 0.2910 0.1902 0.0000 2: 2b.g -> 3a.u 0.0190 0.1257 0.1695 0.0000 2: 2b.g -> 4a.u 0.0093 0.1737 -0.1088 0.0000 2: 1b.g -> 3a.u 0.0059 -0.0341 -0.0599 0.0000 2: 1b.g -> 5a.u 0.0035 0.0244 0.0381 0.0000 2: 3b.g -> 4a.u 0.0025 -0.0466 -0.0621 0.0000 2: 3b.g -> 5a.u 0.0014 -0.0223 -0.0305 0.0000 2: 1a.u -> 5b.g 0.0013 -0.0055 0.0090 0.0000 2: 2b.g -> 5a.u 0.0003 -0.0115 -0.0215 0.0000 2: 14a.g -> 16b.u 0.0003 0.0514 0.0105 0.0000 2: 15a.g -> 16b.u 0.0002 0.0071 -0.0314 0.0000 2: 15a.g -> 17b.u 0.0002 0.0319 -0.0131 0.0000 2: 15b.u -> 21a.g 0.0002 -0.0046 -0.0027 0.0000 2: 14b.u -> 20a.g 0.0002 0.0155 0.0050 0.0000 2: 12b.u -> 18a.g 0.0002 0.0038 -0.0366 0.0000 2: 1a.u -> 4b.g 0.0002 -0.0026 -0.0048 0.0000 2: 15a.g -> 21b.u 0.0002 0.0083 -0.0111 0.0000 2: 15b.u -> 16a.g 0.0002 0.0319 -0.0054 0.0000 2: 1b.g -> 4a.u 0.0002 -0.0076 -0.0143 0.0000 3: 3b.g -> 4a.u 0.5067 0.6030 0.8028 0.0000 3: 2b.g -> 3a.u 0.3262 0.4706 0.6347 0.0000 3: 1b.g -> 4a.u 0.1040 -0.1791 -0.3362 0.0000 3: 2b.g -> 5a.u 0.0532 -0.1291 -0.2411 0.0000 3: 3b.g -> 3a.u 0.0018 0.1218 -0.0315 0.0000 3: 2a.u -> 4b.g 0.0016 -0.0486 -0.0318 0.0000 3: 2b.g -> 4a.u 0.0008 -0.0447 0.0280 0.0000 3: 14a.g -> 16b.u 0.0004 -0.0546 -0.0111 0.0000 3: 14b.u -> 19a.g 0.0003 -0.0265 -0.0189 0.0000 3: 13b.u -> 21a.g 0.0003 -0.0050 -0.0017 0.0000 3: 14a.g -> 21b.u 0.0002 -0.0128 -0.0052 0.0000 3: 15a.g -> 18b.u 0.0002 -0.0072 -0.0260 0.0000 3: 15a.g -> 22b.u 0.0002 -0.0107 -0.0044 0.0000 3: 14a.g -> 20b.u 0.0002 -0.0176 -0.0057 0.0000 3: 15a.g -> 19b.u 0.0002 -0.0025 -0.0157 0.0000 3: 12b.u -> 19a.g 0.0002 0.0005 -0.0057 0.0000 3: 10a.g -> 16b.u 0.0001 0.0013 0.0017 0.0000 3: 9a.g -> 18b.u 0.0001 0.0011 0.0019 0.0000 3: 15a.g -> 25b.u 0.0001 -0.0011 -0.0011 0.0000 3: 15a.g -> 23b.u 0.0001 0.0006 -0.0058 0.0000 4: 1b.g -> 3a.u 0.7568 -0.3342 -0.5868 0.0000 4: 3b.g -> 5a.u 0.1673 0.2111 0.2892 0.0000 4: 2a.u -> 4b.g 0.0593 0.2861 0.1871 0.0000 4: 3b.g -> 3a.u 0.0097 0.2714 -0.0703 0.0000 4: 1b.g -> 5a.u 0.0027 -0.0184 -0.0287 0.0000 4: 2b.g -> 4a.u 0.0012 -0.0544 0.0340 0.0000 4: 1a.u -> 5b.g 0.0011 0.0045 -0.0072 0.0000 5: 2a.u -> 4b.g 0.5557 -0.8387 -0.5483 0.0000 5: 3b.g -> 5a.u 0.3305 0.2842 0.3893 0.0000 5: 3b.g -> 3a.u 0.0396 -0.5257 0.1362 0.0000 5: 2b.g -> 4a.u 0.0372 -0.2865 0.1795 0.0000 5: 1b.g -> 5a.u 0.0266 0.0560 0.0872 0.0000 5: 1a.u -> 4b.g 0.0027 0.0084 0.0156 0.0000 5: 1a.u -> 5b.g 0.0014 -0.0048 0.0077 0.0000 5: 1b.g -> 3a.u 0.0013 0.0132 0.0231 0.0000 5: 2a.u -> 5b.g 0.0012 0.0077 0.0122 0.0000 5: 1b.g -> 4a.u 0.0006 0.0122 0.0229 0.0000 5: 3b.g -> 4a.u 0.0002 -0.0119 -0.0159 0.0000 5: 15b.u -> 21a.g 0.0002 -0.0033 -0.0020 0.0000 5: 15a.g -> 16b.u 0.0002 0.0047 -0.0210 0.0000 5: 14b.u -> 20a.g 0.0001 0.0098 0.0031 0.0000 5: 15a.g -> 21b.u 0.0001 0.0057 -0.0076 0.0000 5: 14a.g -> 21b.u 0.0001 0.0081 0.0033 0.0000 5: 14b.u -> 18a.g 0.0001 0.0109 -0.0042 0.0000 5: 11b.u -> 19a.g 0.0001 0.0017 0.0038 0.0000 5: 14a.g -> 16b.u 0.0001 0.0217 0.0044 0.0000 5: 2b.g -> 3a.u 0.0001 -0.0062 -0.0084 0.0000 All SINGLET-SINGLET excitation energies no. E/a.u. E/eV f Symmetry ----------------------------------------------------- 1: 0.17084 4.64880 0.1653E-01 B.u 2: 0.17399 4.73444 0.6788 B.u 3: 0.21260 5.78525 0.1011 B.u 4: 0.23418 6.37247 0.2070E-01 B.u 5: 0.25521 6.94473 0.2383 B.u Normal termination of EXCITATION program part =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72340894 2) C 14.73690389 3) C 14.73769271 4) C 14.72340894 5) C 14.73690389 6) H 1.14698705 7) H 1.14800534 8) H 1.14698705 9) C 14.73614121 10) C 14.75132108 11) H 1.14954115 12) H 1.15323797 13) H 1.14884465 14) C 14.73614121 15) H 1.15323797 16) C 14.75132108 17) H 1.14954115 18) H 1.14884465 19) C 14.73769271 20) H 1.14800534 ======================== No memory problems found ======================== Maximum number of active allocate calls: 919 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 48.27 System= 1.00 Elapsed= 50.95 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.01 1 INIT ................ 0.00 0.00 0.01 1.00 0.02 0.05 1 GEOMET ................ 0.02 0.04 0.15 15.00 0.20 0.39 1 FRAGM ................ 0.05 0.10 0.00 0.00 0.15 0.29 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.00 0.00 0.01 1.00 0.01 0.03 1 MAINSY ................ 0.03 0.06 0.00 0.00 0.08 0.16 1 SYMFIT ................ 0.03 0.06 0.00 0.00 0.04 0.07 1 CORORT ................ 0.00 0.00 0.01 1.00 0.00 0.00 1 SYMORB ................ 0.01 0.02 0.00 0.00 0.01 0.02 1 FITINT ................ 2.81 5.82 0.01 1.00 2.84 5.58 1 CLSMAT ................ 0.01 0.02 0.00 0.00 0.01 0.02 1 ORTHON ................ 0.02 0.04 0.00 0.00 0.11 0.22 1 ETALOW ................ 0.01 0.02 0.00 0.00 0.00 0.01 1 GENPT ................ 0.83 1.72 0.01 1.00 0.94 1.84 1 PTBAS ................ 0.13 0.27 0.00 0.00 0.14 0.27 12 FOCKY ................ 1.64 40.69 0.01 16.00 1.66 39.10 12 FOCKTR ................ 0.00 0.00 0.00 1.00 0.00 0.07 12 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 12 SDIIS ................ 0.00 0.04 0.00 1.00 0.00 0.08 12 EMERGE ................ 0.01 0.25 0.00 0.00 0.01 0.28 1 COREPS ................ 1.62 3.36 0.01 1.00 1.66 3.25 1 TOTEN ................ 9.04 18.73 0.31 31.00 9.41 18.47 1 POPAN ................ 0.02 0.04 0.00 0.00 0.16 0.32 1 DEBYE ................ 0.02 0.04 0.00 0.00 0.02 0.04 1 INPUTE ................ 0.01 0.02 0.00 0.00 0.02 0.04 1 SYMORE ................ 0.00 0.00 0.00 0.00 0.00 0.01 2 METS ................ 0.00 0.00 0.00 0.00 0.01 0.04 1 CETS ................ 0.01 0.02 0.00 0.00 0.01 0.02 1 ELNRGY ................ 0.08 0.17 0.00 0.00 0.09 0.17 1 POPUL ................ 0.01 0.02 0.00 0.00 0.07 0.14 1 EXCITATIONS ............ 13.73 28.44 0.29 29.00 14.62 28.70 1 QMPOT ................ 0.00 0.00 0.00 0.00 0.01 0.01 1 EXIT PROCEDURE ......... 0.00 0.00 0.01 1.00 0.14 0.28 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 67108864 Number of records fitting in memory: 16225 Input : 0.1% of 167633 *4k bytes Output: 2.5% of 14035 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 531716 with 24291 conflicts ( 4.57%) *************************************************************************************************** (LOGFILE) <18:24:54> ADF 2007.01 RunTime: Jul20-2008 18:24:54 <18:24:54> Hydrogen (SZ) <18:24:54> RunType : CREATE <18:24:55> Net Charge: 0 (Nuclei minus Electrons) <18:24:55> Symmetry : ATOM <18:24:56> >>>> CORORT <18:24:56> >>>> FITINT <18:24:56> >>>> CLSMAT <18:24:56> >>>> ORTHON <18:24:56> >>>> GENPT <18:24:56> Acc.Num.Int.= 10.000 <18:24:56> Block Length= 34 <18:24:56> >>>> PTBAS <18:24:56> >>>> CYCLE <18:24:56> 1 <18:24:56> 2 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:56> SCF converged <18:24:57> 3 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> Solutions with partially occupied orbitals may not be <18:24:57> lowest in energy. You might consider lowering the <18:24:57> symmetry in the input and explicitly specifying integer <18:24:57> occupations. In that case always check that you obtain <18:24:57> an aufbau solution. <18:24:57> >>>> COREPS <18:24:57> >>>> POPAN <18:24:57> >>>> DEBYE <18:24:57> NORMAL TERMINATION <18:24:57> END <18:24:57> ADF 2007.01 RunTime: Jul20-2008 18:24:57 <18:24:57> Carbon (SZ) <18:24:57> RunType : CREATE <18:24:57> Net Charge: 0 (Nuclei minus Electrons) <18:24:57> Symmetry : ATOM <18:24:57> >>>> CORORT <18:24:57> >>>> FITINT <18:24:57> >>>> CLSMAT <18:24:57> >>>> ORTHON <18:24:57> >>>> GENPT <18:24:57> Acc.Num.Int.= 10.000 <18:24:57> Block Length= 48 <18:24:57> >>>> PTBAS <18:24:57> >>>> CYCLE <18:24:57> 1 <18:24:57> 2 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> SCF converged <18:24:57> 3 ErrMat 0.00000000 MaxEl 0.00000000 <18:24:57> Solutions with partially occupied orbitals may not be <18:24:57> lowest in energy. You might consider lowering the <18:24:57> symmetry in the input and explicitly specifying integer <18:24:57> occupations. In that case always check that you obtain <18:24:57> an aufbau solution. <18:24:57> >>>> COREPS <18:24:57> >>>> POPAN <18:24:57> >>>> DEBYE <18:24:57> NORMAL TERMINATION <18:24:58> END <18:24:58> ADF 2007.01 RunTime: Jul20-2008 18:24:58 <18:24:58> 1,4-divinyl-benzene, SZ, BLYP, TD-DFT <18:24:58> RunType : SINGLE POINT <18:24:58> Net Charge: 0 (Nuclei minus Electrons) <18:24:58> Symmetry : C(2H) <18:24:58> >>>> FRAGM <18:24:58> >>>> CORORT <18:24:58> >>>> FITINT <18:25:01> >>>> CLSMAT <18:25:01> >>>> ORTHON <18:25:01> >>>> GENPT <18:25:01> Acc.Num.Int.= 4.000 <18:25:02> Block Length= 128 <18:25:02> >>>> PTBAS <18:25:02> >>>> CYCLE <18:25:03> 1 <18:25:05> 2 ErrMat 0.12984985 MaxEl -0.03468673 <18:25:06> 3 ErrMat 0.07273659 MaxEl 0.01573370 <18:25:08> 4 ErrMat 0.05839619 MaxEl -0.02652114 <18:25:10> 5 ErrMat 0.02967183 MaxEl -0.00642636 <18:25:12> 6 ErrMat 0.00378885 MaxEl 0.00090433 <18:25:13> 7 ErrMat 0.00026471 MaxEl 0.00008339 <18:25:15> 8 ErrMat 0.00012053 MaxEl 0.00003705 <18:25:17> 9 ErrMat 0.00003440 MaxEl -0.00000905 <18:25:19> 10 ErrMat 0.00000821 MaxEl 0.00000204 <18:25:21> 11 ErrMat 0.00000226 MaxEl -0.00000092 <18:25:21> SCF converged <18:25:22> 12 ErrMat 0.00000014 MaxEl 0.00000004 <18:25:22> >>>> COREPS <18:25:24> >>>> TOTEN <18:25:33> >>>> POPAN <18:25:34> >>>> DEBYE <18:25:34> >>>> AMETS <18:25:34> Bond Energy LDA -5.63065181 a.u. <18:25:34> Bond Energy LDA -153.21783144 eV <18:25:34> + GGA-X -4.80722036 a.u. <18:25:34> + GGA-X -130.81112158 eV <18:25:34> + GGA-XC -5.16294320 a.u. <18:25:34> + GGA-XC -140.49083277 eV <18:25:34> >>>> POPUL <18:25:34> >>>> EXCITATIONS <18:25:35> SS B.u <18:25:38> Cycle: 2, MaxErr: 0.0098898 <18:25:38> Cycle: 3, MaxErr: 0.0091165 <18:25:39> Cycle: 4, MaxErr: 0.0222795 <18:25:40> Cycle: 5, MaxErr: 0.0113149 <18:25:40> Cycle: 6, MaxErr: 0.0089081 <18:25:41> Cycle: 7, MaxErr: 0.0013424 <18:25:41> Cycle: 8, MaxErr: 0.0000758 <18:25:42> Cycle: 9, MaxErr: 0.0039628 <18:25:42> Cycle: 10, MaxErr: 0.0011169 <18:25:43> Cycle: 11, MaxErr: 0.0001178 <18:25:44> Cycle: 12, MaxErr: 0.0000569 <18:25:44> Cycle: 13, MaxErr: 0.0001252 <18:25:45> Cycle: 14, MaxErr: 0.0000071 <18:25:45> Cycle: 15, MaxErr: 0.0000489 <18:25:46> Cycle: 16, MaxErr: 0.0000020 <18:25:46> Cycle: 17, MaxErr: 0.0000084 <18:25:47> Cycle: 18, MaxErr: 0.0000142 <18:25:48> Cycle: 19, MaxErr: 0.0000014 <18:25:48> Cycle: 20, MaxErr: 0.0000005 <18:25:48> Converged. <18:25:48> NORMAL TERMINATION <18:25:49> END cclib-1.1/data/ADF/basicADF2007.01/dvb_sp_d.adfout0000664000175000017500000075610712106006175020776 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 03:00:53 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.27 System= 0.30 Elapsed= 0.83 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.71 0.00 0.00 0.00 0.63 1 INIT ................ 0.01 2.14 0.00 0.98 0.07 8.90 1 GEOMET ................ 0.05 18.93 0.28 94.77 0.37 44.58 1 INPUTA ................ 0.01 2.14 0.00 0.65 0.01 0.84 1 MAINSY ................ 0.02 6.43 0.00 0.33 0.03 3.89 1 SYMFIT ................ 0.00 0.71 0.00 0.00 0.00 0.15 1 CORORT ................ 0.00 0.36 0.00 0.00 0.00 0.28 1 SYMORB ................ 0.00 0.71 0.00 0.00 0.01 1.20 1 FITINT ................ 0.02 6.79 0.00 0.65 0.03 3.58 1 CLSMAT ................ 0.00 0.71 0.00 0.00 0.00 0.32 1 ORTHON ................ 0.00 1.07 0.00 0.00 0.00 0.46 1 ETALOW ................ 0.00 0.71 0.00 0.00 0.00 0.17 1 GENPT ................ 0.03 10.00 0.00 0.00 0.03 3.93 1 PTBAS ................ 0.01 3.21 0.00 0.00 0.01 1.32 3 FOCKY ................ 0.02 26.43 0.00 0.65 0.03 10.64 3 FOCKTR ................ 0.00 1.79 0.00 0.00 0.00 0.50 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.43 0.00 0.00 0.00 1.06 3 EMERGE ................ 0.00 3.57 0.00 0.33 0.01 1.94 1 COREPS ................ 0.01 3.57 0.00 0.33 0.02 2.03 1 POPAN ................ 0.01 2.86 0.00 0.00 0.01 1.12 1 DEBYE ................ 0.00 1.07 0.00 0.00 0.00 0.42 1 QMPOT ................ 0.01 2.86 0.00 0.33 0.01 1.12 1 EXIT PROCEDURE ......... 0.00 1.79 0.00 0.98 0.09 10.91 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <03:00:53> ADF 2007.01 RunTime: Oct30-2007 03:00:53 <03:00:53> Hydrogen (SZ) <03:00:54> RunType : CREATE <03:00:54> Net Charge: 0 (Nuclei minus Electrons) <03:00:54> Symmetry : ATOM <03:00:54> >>>> CORORT <03:00:54> >>>> FITINT <03:00:54> >>>> CLSMAT <03:00:54> >>>> ORTHON <03:00:54> >>>> GENPT <03:00:54> Acc.Num.Int.= 10.000 <03:00:54> Block Length= 34 <03:00:54> >>>> PTBAS <03:00:54> >>>> CYCLE <03:00:54> 1 <03:00:54> 2 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:54> SCF converged <03:00:54> 3 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:54> Solutions with partially occupied orbitals may not be <03:00:54> lowest in energy. You might consider lowering the <03:00:54> symmetry in the input and explicitly specifying integer <03:00:54> occupations. In that case always check that you obtain <03:00:54> an aufbau solution. <03:00:54> >>>> COREPS <03:00:54> >>>> POPAN <03:00:54> >>>> DEBYE <03:00:54> NORMAL TERMINATION <03:00:54> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 03:00:55 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.32 System= 0.30 Elapsed= 0.83 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.31 0.00 0.33 0.00 0.62 1 INIT ................ 0.01 3.10 0.00 0.66 0.07 8.04 1 GEOMET ................ 0.05 16.41 0.28 94.74 0.37 44.27 1 INPUTA ................ 0.01 2.17 0.00 0.33 0.01 0.86 1 MAINSY ................ 0.02 6.50 0.00 0.66 0.04 4.40 1 SYMFIT ................ 0.00 0.31 0.00 0.00 0.00 0.15 1 CORORT ................ 0.00 0.31 0.00 0.00 0.00 0.26 1 SYMORB ................ 0.00 1.55 0.00 0.00 0.01 1.34 1 FITINT ................ 0.02 7.12 0.00 0.00 0.03 3.95 1 CLSMAT ................ 0.00 0.62 0.00 0.00 0.00 0.31 1 ORTHON ................ 0.00 1.55 0.00 0.00 0.01 0.68 1 ETALOW ................ 0.00 0.62 0.00 0.00 0.00 0.33 1 GENPT ................ 0.03 8.98 0.00 0.33 0.03 4.06 1 PTBAS ................ 0.01 2.79 0.00 0.00 0.01 1.33 3 FOCKY ................ 0.03 27.55 0.00 1.32 0.03 12.42 3 FOCKTR ................ 0.00 1.24 0.00 0.00 0.00 0.55 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.86 0.00 0.00 0.00 1.08 3 EMERGE ................ 0.01 4.95 0.00 0.00 0.01 3.00 1 COREPS ................ 0.01 3.72 0.00 0.33 0.02 2.19 1 POPAN ................ 0.01 2.48 0.00 0.66 0.01 1.39 1 DEBYE ................ 0.00 0.62 0.00 0.00 0.00 0.40 1 QMPOT ................ 0.01 3.41 0.00 0.00 0.01 1.23 1 EXIT PROCEDURE ......... 0.01 1.86 0.00 0.66 0.06 7.11 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <03:00:53> ADF 2007.01 RunTime: Oct30-2007 03:00:53 <03:00:53> Hydrogen (SZ) <03:00:54> RunType : CREATE <03:00:54> Net Charge: 0 (Nuclei minus Electrons) <03:00:54> Symmetry : ATOM <03:00:54> >>>> CORORT <03:00:54> >>>> FITINT <03:00:54> >>>> CLSMAT <03:00:54> >>>> ORTHON <03:00:54> >>>> GENPT <03:00:54> Acc.Num.Int.= 10.000 <03:00:54> Block Length= 34 <03:00:54> >>>> PTBAS <03:00:54> >>>> CYCLE <03:00:54> 1 <03:00:54> 2 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:54> SCF converged <03:00:54> 3 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:54> Solutions with partially occupied orbitals may not be <03:00:54> lowest in energy. You might consider lowering the <03:00:54> symmetry in the input and explicitly specifying integer <03:00:54> occupations. In that case always check that you obtain <03:00:54> an aufbau solution. <03:00:54> >>>> COREPS <03:00:54> >>>> POPAN <03:00:54> >>>> DEBYE <03:00:54> NORMAL TERMINATION <03:00:54> END <03:00:55> ADF 2007.01 RunTime: Oct30-2007 03:00:55 <03:00:55> Carbon (SZ) <03:00:55> RunType : CREATE <03:00:55> Net Charge: 0 (Nuclei minus Electrons) <03:00:55> Symmetry : ATOM <03:00:55> >>>> CORORT <03:00:55> >>>> FITINT <03:00:55> >>>> CLSMAT <03:00:55> >>>> ORTHON <03:00:55> >>>> GENPT <03:00:55> Acc.Num.Int.= 10.000 <03:00:55> Block Length= 48 <03:00:55> >>>> PTBAS <03:00:55> >>>> CYCLE <03:00:55> 1 <03:00:55> 2 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:55> SCF converged <03:00:55> 3 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:55> Solutions with partially occupied orbitals may not be <03:00:55> lowest in energy. You might consider lowering the <03:00:55> symmetry in the input and explicitly specifying integer <03:00:55> occupations. In that case always check that you obtain <03:00:55> an aufbau solution. <03:00:55> >>>> COREPS <03:00:55> >>>> POPAN <03:00:56> >>>> DEBYE <03:00:56> NORMAL TERMINATION <03:00:56> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP, nosym symmetry NOSYM charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end EPRINT EigVal 99999 99999 end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 03:00:56 1,4-divinyl-benzene, SZ, BLYP, nosym =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct30-2007 03:00:55 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct30-2007 03:00:53 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Irreducible Representations, including subspecies ------------------------------------------------- A Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 60 Cartesian basis functions that participate in this irrep (total number = 60) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 1.00 1 S 1 ( -265.587 eV) 2 2 2.000 -0.364 au C 1.00 2 S 1 ( -9.897 eV) 3 3 0.667 -0.024 au C 1.00 1 P:x 1 ( -0.665 eV) 4 4 0.667 -0.024 au C 1.00 1 P:y 1 ( -0.665 eV) 5 5 0.667 -0.024 au C 1.00 1 P:z 1 ( -0.665 eV) 6 6 2.000 -9.760 au C 1.00 1 S 2 ( -265.587 eV) 7 7 2.000 -0.364 au C 1.00 2 S 2 ( -9.897 eV) 8 8 0.667 -0.024 au C 1.00 1 P:x 2 ( -0.665 eV) 9 9 0.667 -0.024 au C 1.00 1 P:y 2 ( -0.665 eV) 10 10 0.667 -0.024 au C 1.00 1 P:z 2 ( -0.665 eV) 11 11 2.000 -9.760 au C 1.00 1 S 3 ( -265.587 eV) 12 12 2.000 -0.364 au C 1.00 2 S 3 ( -9.897 eV) 13 13 0.667 -0.024 au C 1.00 1 P:x 3 ( -0.665 eV) 14 14 0.667 -0.024 au C 1.00 1 P:y 3 ( -0.665 eV) 15 15 0.667 -0.024 au C 1.00 1 P:z 3 ( -0.665 eV) 16 16 2.000 -9.760 au C 1.00 1 S 4 ( -265.587 eV) 17 17 2.000 -0.364 au C 1.00 2 S 4 ( -9.897 eV) 18 18 0.667 -0.024 au C 1.00 1 P:x 4 ( -0.665 eV) 19 19 0.667 -0.024 au C 1.00 1 P:y 4 ( -0.665 eV) 20 20 0.667 -0.024 au C 1.00 1 P:z 4 ( -0.665 eV) 21 21 2.000 -9.760 au C 1.00 1 S 5 ( -265.587 eV) 22 22 2.000 -0.364 au C 1.00 2 S 5 ( -9.897 eV) 23 23 0.667 -0.024 au C 1.00 1 P:x 5 ( -0.665 eV) 24 24 0.667 -0.024 au C 1.00 1 P:y 5 ( -0.665 eV) 25 25 0.667 -0.024 au C 1.00 1 P:z 5 ( -0.665 eV) 26 26 2.000 -9.760 au C 1.00 1 S 6 ( -265.587 eV) 27 27 2.000 -0.364 au C 1.00 2 S 6 ( -9.897 eV) 28 28 0.667 -0.024 au C 1.00 1 P:x 6 ( -0.665 eV) 29 29 0.667 -0.024 au C 1.00 1 P:y 6 ( -0.665 eV) 30 30 0.667 -0.024 au C 1.00 1 P:z 6 ( -0.665 eV) 31 31 2.000 -9.760 au C 1.00 1 S 7 ( -265.587 eV) 32 32 2.000 -0.364 au C 1.00 2 S 7 ( -9.897 eV) 33 33 0.667 -0.024 au C 1.00 1 P:x 7 ( -0.665 eV) 34 34 0.667 -0.024 au C 1.00 1 P:y 7 ( -0.665 eV) 35 35 0.667 -0.024 au C 1.00 1 P:z 7 ( -0.665 eV) 36 36 2.000 -9.760 au C 1.00 1 S 8 ( -265.587 eV) 37 37 2.000 -0.364 au C 1.00 2 S 8 ( -9.897 eV) 38 38 0.667 -0.024 au C 1.00 1 P:x 8 ( -0.665 eV) 39 39 0.667 -0.024 au C 1.00 1 P:y 8 ( -0.665 eV) 40 40 0.667 -0.024 au C 1.00 1 P:z 8 ( -0.665 eV) 41 41 2.000 -9.760 au C 1.00 1 S 9 ( -265.587 eV) 42 42 2.000 -0.364 au C 1.00 2 S 9 ( -9.897 eV) 43 43 0.667 -0.024 au C 1.00 1 P:x 9 ( -0.665 eV) 44 44 0.667 -0.024 au C 1.00 1 P:y 9 ( -0.665 eV) 45 45 0.667 -0.024 au C 1.00 1 P:z 9 ( -0.665 eV) 46 46 2.000 -9.760 au C 1.00 1 S 10 ( -265.587 eV) 47 47 2.000 -0.364 au C 1.00 2 S 10 ( -9.897 eV) 48 48 0.667 -0.024 au C 1.00 1 P:x 10 ( -0.665 eV) 49 49 0.667 -0.024 au C 1.00 1 P:y 10 ( -0.665 eV) 50 50 0.667 -0.024 au C 1.00 1 P:z 10 ( -0.665 eV) 51 51 1.000 -0.122 au H 1.00 1 S 11 ( -3.310 eV) 52 52 1.000 -0.122 au H 1.00 1 S 12 ( -3.310 eV) 53 53 1.000 -0.122 au H 1.00 1 S 13 ( -3.310 eV) 54 54 1.000 -0.122 au H 1.00 1 S 14 ( -3.310 eV) 55 55 1.000 -0.122 au H 1.00 1 S 15 ( -3.310 eV) 56 56 1.000 -0.122 au H 1.00 1 S 16 ( -3.310 eV) 57 57 1.000 -0.122 au H 1.00 1 S 17 ( -3.310 eV) 58 58 1.000 -0.122 au H 1.00 1 S 18 ( -3.310 eV) 59 59 1.000 -0.122 au H 1.00 1 S 19 ( -3.310 eV) 60 60 1.000 -0.122 au H 1.00 1 S 20 ( -3.310 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13148 Points in the Outer Region 3020 ---------------------------------------------------- Total 18178 Sum of Weights 71933.260558 Total nr. of points: 72712 Nr. of blocks: 572 Block length: 128 Nr. of dummy points: 504 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A :1...60 ( 2.00 -9.8012) ( 2.00 -9.8012) ( 2.00 -9.7966) ( 2.00 -9.7966) ( 2.00 -9.7960) ( 2.00 -9.7960) ( 2.00 -9.7954) ( 2.00 -9.7954) ( 2.00 -9.7901) ( 2.00 -9.7901) ( 2.00 -0.7173) ( 2.00 -0.6708) ( 2.00 -0.6430) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.5182) ( 2.00 -0.4892) ( 2.00 -0.4683) ( 2.00 -0.4461) ( 2.00 -0.3979) ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3450) ( 2.00 -0.3407) ( 2.00 -0.3181) ( 2.00 -0.2985) ( 2.00 -0.2975) ( 2.00 -0.2710) ( 2.00 -0.2623) ( 2.00 -0.2423) ( 2.00 -0.2368) ( 2.00 -0.2201) ( 2.00 -0.1780) ( 2.00 -0.1604) ( 2.00 -0.1245) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.0638) ( 0.00 0.1342) ( 0.00 0.2144) ( 0.00 0.2791) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3228) ( 0.00 0.3460) ( 0.00 0.3485) ( 0.00 0.3656) ( 0.00 0.3713) ( 0.00 0.3835) ( 0.00 0.4059) ( 0.00 0.4538) ( 0.00 0.4691) ( 0.00 0.5009) ( 0.00 0.5174) ( 0.00 0.5426) ( 0.00 0.5561) ( 0.00 0.5930) ( 0.00 0.6213) ( 0.00 0.6843) ( 0.00 0.7013) CYCLE 2 d-Pmat mean: 0.56E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.8217) ( 2.00 -9.8217) ( 2.00 -9.8202) ( 2.00 -9.8202) ( 2.00 -9.8171) ( 2.00 -9.8171) ( 2.00 -9.8164) ( 2.00 -9.8163) ( 2.00 -9.8108) ( 2.00 -9.8108) ( 2.00 -0.7202) ( 2.00 -0.6719) ( 2.00 -0.6413) ( 2.00 -0.6214) ( 2.00 -0.5927) ( 2.00 -0.5197) ( 2.00 -0.4915) ( 2.00 -0.4687) ( 2.00 -0.4472) ( 2.00 -0.3983) ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3431) ( 2.00 -0.3415) ( 2.00 -0.3197) ( 2.00 -0.2986) ( 2.00 -0.2978) ( 2.00 -0.2732) ( 2.00 -0.2637) ( 2.00 -0.2450) ( 2.00 -0.2397) ( 2.00 -0.2213) ( 2.00 -0.1761) ( 2.00 -0.1615) ( 2.00 -0.1247) ( 0.00 0.0047) CYCLE 3 d-Pmat mean: 0.54E-02 imax= 40: -0.25E-01 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9106) ( 2.00 -9.9106) ( 2.00 -9.8961) ( 2.00 -9.8960) ( 2.00 -9.8944) ( 2.00 -9.8944) ( 2.00 -9.8889) ( 2.00 -9.8889) ( 2.00 -9.8886) ( 2.00 -9.8886) ( 2.00 -0.7194) ( 2.00 -0.6691) ( 2.00 -0.6363) ( 2.00 -0.6208) ( 2.00 -0.5917) ( 2.00 -0.5206) ( 2.00 -0.4920) ( 2.00 -0.4691) ( 2.00 -0.4474) ( 2.00 -0.3966) ( 2.00 -0.3800) ( 2.00 -0.3565) ( 2.00 -0.3419) ( 2.00 -0.3411) ( 2.00 -0.3201) ( 2.00 -0.2974) ( 2.00 -0.2974) ( 2.00 -0.2702) ( 2.00 -0.2642) ( 2.00 -0.2462) ( 2.00 -0.2414) ( 2.00 -0.2171) ( 2.00 -0.1705) ( 2.00 -0.1589) ( 2.00 -0.1229) ( 0.00 0.0048) CYCLE 4 d-Pmat mean: 0.69E-02 imax= 45: -0.39E-01 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9014) ( 2.00 -9.9013) ( 2.00 -9.9001) ( 2.00 -9.9001) ( 2.00 -9.8967) ( 2.00 -9.8967) ( 2.00 -9.8961) ( 2.00 -9.8960) ( 2.00 -9.8806) ( 2.00 -9.8806) ( 2.00 -0.7190) ( 2.00 -0.6696) ( 2.00 -0.6372) ( 2.00 -0.6216) ( 2.00 -0.5904) ( 2.00 -0.5203) ( 2.00 -0.4919) ( 2.00 -0.4693) ( 2.00 -0.4474) ( 2.00 -0.3971) ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3408) ( 2.00 -0.3407) ( 2.00 -0.3209) ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2699) ( 2.00 -0.2643) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 2.00 -0.2174) ( 2.00 -0.1715) ( 2.00 -0.1598) ( 2.00 -0.1212) ( 0.00 0.0064) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 5: 0.11E-01 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9077) ( 2.00 -9.9076) ( 2.00 -9.8969) ( 2.00 -9.8969) ( 2.00 -9.8945) ( 2.00 -9.8945) ( 2.00 -9.8939) ( 2.00 -9.8938) ( 2.00 -9.8820) ( 2.00 -9.8820) ( 2.00 -0.7196) ( 2.00 -0.6703) ( 2.00 -0.6371) ( 2.00 -0.6209) ( 2.00 -0.5912) ( 2.00 -0.5206) ( 2.00 -0.4921) ( 2.00 -0.4694) ( 2.00 -0.4473) ( 2.00 -0.3971) ( 2.00 -0.3806) ( 2.00 -0.3565) ( 2.00 -0.3414) ( 2.00 -0.3409) ( 2.00 -0.3203) ( 2.00 -0.2979) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2648) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2182) ( 2.00 -0.1713) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 6 d-Pmat mean: 0.38E-03 imax= 50: 0.10E-02 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9078) ( 2.00 -9.9078) ( 2.00 -9.8963) ( 2.00 -9.8963) ( 2.00 -9.8953) ( 2.00 -9.8953) ( 2.00 -9.8947) ( 2.00 -9.8947) ( 2.00 -9.8814) ( 2.00 -9.8814) ( 2.00 -0.7200) ( 2.00 -0.6702) ( 2.00 -0.6369) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3407) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 7 d-Pmat mean: 0.32E-04 imax= 45: 0.14E-03 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9078) ( 2.00 -9.9078) ( 2.00 -9.8963) ( 2.00 -9.8963) ( 2.00 -9.8953) ( 2.00 -9.8953) ( 2.00 -9.8947) ( 2.00 -9.8946) ( 2.00 -9.8814) ( 2.00 -9.8814) ( 2.00 -0.7199) ( 2.00 -0.6702) ( 2.00 -0.6369) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3407) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 8 d-Pmat mean: 0.10E-04 imax= 10: -0.55E-04 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9078) ( 2.00 -9.9078) ( 2.00 -9.8963) ( 2.00 -9.8963) ( 2.00 -9.8953) ( 2.00 -9.8953) ( 2.00 -9.8947) ( 2.00 -9.8947) ( 2.00 -9.8814) ( 2.00 -9.8814) ( 2.00 -0.7199) ( 2.00 -0.6702) ( 2.00 -0.6369) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3407) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 9 d-Pmat mean: 0.33E-05 imax= 10: 0.12E-04 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9078) ( 2.00 -9.9078) ( 2.00 -9.8963) ( 2.00 -9.8963) ( 2.00 -9.8953) ( 2.00 -9.8953) ( 2.00 -9.8947) ( 2.00 -9.8947) ( 2.00 -9.8814) ( 2.00 -9.8814) ( 2.00 -0.7199) ( 2.00 -0.6702) ( 2.00 -0.6369) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3407) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) CYCLE 10 d-Pmat mean: 0.29E-06 imax= 60: -0.10E-05 orbitals (Q,E): --------------- A :1...36 ( 2.00 -9.9078) ( 2.00 -9.9078) ( 2.00 -9.8963) ( 2.00 -9.8963) ( 2.00 -9.8953) ( 2.00 -9.8953) ( 2.00 -9.8947) ( 2.00 -9.8947) ( 2.00 -9.8814) ( 2.00 -9.8814) ( 2.00 -0.7199) ( 2.00 -0.6702) ( 2.00 -0.6369) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3407) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2647) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) SCF CONVERGED CYCLE 11 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 1 2.000 -0.99078002297953E+01 -269.605 3.74E-06 2 2.000 -0.99077735433997E+01 -269.604 3.74E-06 3 2.000 -0.98962968852548E+01 -269.292 4.75E-06 4 2.000 -0.98962961842085E+01 -269.292 4.75E-06 5 2.000 -0.98952656508648E+01 -269.264 4.25E-06 6 2.000 -0.98952562199775E+01 -269.264 4.25E-06 7 2.000 -0.98947141732350E+01 -269.249 4.32E-06 8 2.000 -0.98946531836212E+01 -269.247 4.32E-06 9 2.000 -0.98814450759651E+01 -268.888 3.90E-06 10 2.000 -0.98814450428036E+01 -268.888 3.81E-06 11 2.000 -0.71993251327709E+00 -19.590 3.15E-06 12 2.000 -0.67018943502973E+00 -18.237 2.71E-06 13 2.000 -0.63692413791945E+00 -17.332 2.15E-06 14 2.000 -0.62140133524085E+00 -16.909 2.67E-06 15 2.000 -0.59122135219490E+00 -16.088 2.18E-06 16 2.000 -0.52067981305754E+00 -14.168 2.26E-06 17 2.000 -0.49239227480966E+00 -13.399 2.26E-06 18 2.000 -0.46931829701085E+00 -12.771 1.82E-06 19 2.000 -0.44751588484993E+00 -12.178 1.84E-06 20 2.000 -0.39712827117271E+00 -10.806 1.88E-06 21 2.000 -0.38055343635753E+00 -10.355 1.93E-06 22 2.000 -0.35667557992600E+00 -9.706 1.52E-06 23 2.000 -0.34145991534839E+00 -9.292 1.73E-06 24 2.000 -0.34071099352360E+00 -9.271 1.28E-06 25 2.000 -0.32069458136633E+00 -8.727 2.02E-06 26 2.000 -0.29788902712909E+00 -8.106 2.54E-06 27 2.000 -0.29724321939778E+00 -8.088 1.21E-06 28 2.000 -0.27078784209911E+00 -7.369 2.98E-06 29 2.000 -0.26465750347972E+00 -7.202 1.66E-06 30 2.000 -0.24697726526395E+00 -6.721 2.48E-06 31 2.000 -0.24199253318656E+00 -6.585 2.20E-06 32 2.000 -0.21808708313063E+00 -5.934 2.81E-06 33 2.000 -0.17103885852625E+00 -4.654 2.33E-06 34 2.000 -0.15943100908387E+00 -4.338 2.89E-06 35 2.000 -0.12219310739218E+00 -3.325 2.46E-06 36 0.000 0.54764751624486E-02 0.149 37 0.000 0.52135931023686E-01 1.419 38 0.000 0.66721652862864E-01 1.816 39 0.000 0.13118727628941E+00 3.570 40 0.000 0.20840489058929E+00 5.671 41 0.000 0.27678372388449E+00 7.532 42 0.000 0.28696122787147E+00 7.809 43 0.000 0.31680468472920E+00 8.621 44 0.000 0.32347269496240E+00 8.802 45 0.000 0.34325835054148E+00 9.341 46 0.000 0.34575700132685E+00 9.409 47 0.000 0.36404792401369E+00 9.906 48 0.000 0.36573018557809E+00 9.952 49 0.000 0.38331002775004E+00 10.430 50 0.000 0.40394161814725E+00 10.992 51 0.000 0.44818747243567E+00 12.196 52 0.000 0.46492131752367E+00 12.651 53 0.000 0.49828655798664E+00 13.559 54 0.000 0.51308992609106E+00 13.962 55 0.000 0.54100928912708E+00 14.722 56 0.000 0.55455103181912E+00 15.090 57 0.000 0.59126863008486E+00 16.089 58 0.000 0.62005306177815E+00 16.873 59 0.000 0.67685261101299E+00 18.418 60 0.000 0.69157765384202E+00 18.819 HOMO : 35 A -0.12219310739218E+00 LUMO : 36 A 0.54764751624486E-02 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491582323 Orthogonalized Fragments: 0.00058986939941 SCF: 0.00019290990611 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8562 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0776 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8562 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0767 0.9233 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0767 0.9233 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0776 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9233 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9233 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0776 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0767 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0767 0.0800 -0.0776 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8563 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8563 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0249 7 C -0.0527 8 C -0.0249 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00009757 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 2 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 3 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 4 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 5 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 6 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 7 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 9 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 10 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 12 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 13 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 14 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 15 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 16 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 18 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 19 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 20 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027915 -0.030400 0.006875 0.000000 -0.275962 -0.069187 0.000000 -0.322164 0.000000 0.598126 2 C 0.525211 -0.493476 -0.264783 0.000000 -0.032295 0.677571 0.000000 -0.358026 0.000000 0.390321 3 C 0.525199 0.049780 -0.555273 0.000000 -0.580226 0.008829 0.000000 0.188299 0.000000 0.391927 4 C -0.027915 0.030400 -0.006875 0.000000 -0.275962 -0.069187 0.000000 -0.322164 0.000000 0.598126 5 C 0.525211 0.493476 0.264783 0.000000 -0.032295 0.677571 0.000000 -0.358026 0.000000 0.390321 6 H -0.516830 -0.583600 -0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 7 H -0.517409 0.012982 -0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 8 H -0.516830 0.583600 0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 9 C 0.522242 -0.213865 -0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252944 0.000000 0.329862 10 C 1.065872 0.613878 0.269442 0.000000 -0.362897 -0.599964 0.000000 0.253436 0.000000 0.109461 11 H -0.529348 0.112663 0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 12 H -0.520605 -0.071291 -0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 13 H -0.526417 0.567520 -0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 14 C 0.522242 0.213865 0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252944 0.000000 0.329862 15 H -0.520605 0.071291 0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 16 C 1.065872 -0.613878 -0.269442 0.000000 -0.362897 -0.599964 0.000000 0.253436 0.000000 0.109461 17 H -0.529348 -0.112663 -0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 18 H -0.526417 -0.567520 0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 19 C 0.525199 -0.049779 0.555273 0.000000 -0.580226 0.008828 0.000000 0.188299 0.000000 0.391927 20 H -0.517409 -0.012982 0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027915 -0.185628 0.028269 2 C 0.525211 0.101454 -0.025507 3 C 0.525199 0.106715 -0.045883 4 C -0.027915 -0.185628 0.028269 5 C 0.525211 0.101454 -0.025507 6 H -0.516830 -0.053600 0.025344 7 H -0.517409 -0.040239 0.041960 8 H -0.516830 -0.053600 0.025344 9 C 0.522242 0.034391 -0.028678 10 C 1.065872 0.348082 -0.156073 11 H -0.529348 -0.136539 0.062624 12 H -0.520605 -0.052467 0.035934 13 H -0.526417 -0.122169 0.062010 14 C 0.522242 0.034391 -0.028678 15 H -0.520605 -0.052467 0.035934 16 C 1.065872 0.348082 -0.156073 17 H -0.529348 -0.136539 0.062624 18 H -0.526417 -0.122169 0.062010 19 C 0.525199 0.106715 -0.045883 20 H -0.517409 -0.040239 0.041960 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7497 1.8804 0.0000 -18.4424 0.0000 41.1921 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6251 -1.1861 0.0000 -2.0765 0.0000 2.7017 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3492 0.3798 0.0000 2.0411 0.0000 -2.3903 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3492 0.0161 0.0000 2.0411 0.0000 -2.3903 ============= Dipole Moment *** (Debye) *** ============= Vector : -0.00000001 -0.00000006 -0.00000001 Magnitude: 0.00000006 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21543365 0.00141306 -0.00000004 3.36501008 -0.00000003 -6.58044373 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 0.7076 -0.7079 0.0183 0.0189 0.0196 0.0054 0.0057 0.0196 0.0000 0.0002 2 -0.0076 0.0074 0.0036 0.0036 0.0061 0.0016 0.0018 0.0058 0.0000 0.0000 3 0.0007 -0.0005 0.0029 0.0029 -0.0017 0.0013 -0.0026 -0.0025 0.0000 -0.0001 4 -0.0003 0.0001 -0.0015 -0.0016 0.0023 0.0038 -0.0032 0.0002 0.0000 -0.0001 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0161 0.0159 -0.0065 -0.0059 0.6229 0.6155 -0.3355 0.3513 0.0000 0.0007 7 0.0048 -0.0045 0.0002 0.0001 -0.0088 -0.0086 -0.0006 0.0005 0.0000 0.0001 8 -0.0001 -0.0003 -0.0002 -0.0001 0.0022 0.0020 0.0025 -0.0024 0.0000 0.0001 9 -0.0036 0.0034 -0.0001 -0.0001 -0.0006 -0.0007 -0.0016 0.0014 0.0000 -0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0159 0.0157 0.0069 -0.0065 -0.3365 -0.3535 -0.6229 0.6138 0.0001 0.0001 12 -0.0049 -0.0045 -0.0002 0.0001 0.0077 0.0077 0.0043 -0.0039 0.0000 0.0000 13 0.0030 0.0030 0.0000 0.0000 0.0029 0.0027 -0.0013 0.0013 0.0000 0.0000 14 0.0020 0.0016 0.0002 -0.0002 -0.0019 -0.0017 0.0002 -0.0005 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.7079 -0.7075 -0.0187 0.0185 -0.0196 0.0054 -0.0057 0.0196 0.0002 0.0000 17 0.0076 0.0074 -0.0036 0.0036 -0.0061 0.0016 -0.0018 0.0058 0.0000 0.0000 18 0.0007 0.0005 0.0029 -0.0028 -0.0017 -0.0014 -0.0026 0.0025 0.0001 0.0000 19 -0.0003 -0.0001 -0.0016 0.0015 0.0023 -0.0038 -0.0032 -0.0002 0.0001 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0161 0.0159 0.0066 -0.0058 -0.6242 0.6142 0.3356 0.3513 0.0007 0.0001 22 -0.0049 -0.0045 -0.0002 0.0001 0.0088 -0.0086 0.0006 0.0005 0.0001 0.0000 23 -0.0001 0.0003 -0.0002 0.0001 0.0022 -0.0020 0.0025 0.0024 -0.0001 0.0000 24 -0.0036 -0.0034 -0.0001 0.0001 -0.0006 0.0007 -0.0016 -0.0014 0.0001 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0201 0.0202 -0.7153 0.7005 -0.0084 0.0016 -0.0027 0.0081 0.0082 0.0011 27 -0.0041 -0.0041 0.0074 -0.0072 0.0000 0.0000 0.0000 -0.0001 0.0072 0.0010 28 -0.0027 -0.0027 -0.0010 0.0009 -0.0001 0.0001 0.0000 0.0001 -0.0048 -0.0007 29 0.0017 0.0017 -0.0002 0.0002 0.0000 0.0001 0.0001 -0.0001 -0.0021 -0.0003 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0001 -0.0001 0.0081 -0.0079 0.0005 -0.0004 -0.0002 -0.0005 0.9924 0.1363 32 0.0002 0.0002 -0.0053 0.0052 -0.0001 0.0001 0.0000 0.0001 -0.0104 -0.0014 33 0.0002 0.0002 -0.0035 0.0034 -0.0001 0.0001 0.0000 0.0001 -0.0012 -0.0002 34 -0.0002 -0.0002 -0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0001 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0201 0.0203 0.7005 0.7153 0.0084 0.0016 0.0027 0.0081 -0.0011 0.0082 37 0.0041 -0.0041 -0.0072 -0.0074 0.0000 0.0000 0.0000 -0.0001 -0.0010 0.0072 38 -0.0027 0.0027 -0.0009 -0.0010 -0.0001 -0.0001 0.0000 -0.0001 -0.0007 0.0048 39 0.0017 -0.0017 -0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0001 -0.0003 0.0021 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0001 -0.0001 -0.0079 -0.0081 -0.0005 -0.0004 0.0002 -0.0005 -0.1363 0.9924 42 -0.0002 0.0002 0.0052 0.0053 0.0001 0.0001 0.0000 0.0001 0.0014 -0.0104 43 0.0002 -0.0002 -0.0034 -0.0035 -0.0001 -0.0001 0.0000 -0.0001 -0.0002 0.0012 44 -0.0002 0.0002 -0.0014 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0006 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0159 0.0157 -0.0067 -0.0066 0.3372 -0.3528 0.6229 0.6138 0.0001 0.0001 47 0.0049 -0.0045 0.0002 0.0001 -0.0077 0.0077 -0.0043 -0.0039 0.0000 0.0000 48 0.0030 -0.0030 0.0000 0.0000 0.0029 -0.0027 -0.0013 -0.0013 0.0000 0.0000 49 0.0020 -0.0016 0.0002 0.0002 -0.0020 0.0017 0.0002 0.0005 0.0000 0.0000 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0001 -0.0001 -0.0001 -0.0001 -0.0043 -0.0043 0.0023 -0.0025 0.0000 0.0001 52 -0.0001 -0.0001 0.0000 0.0000 0.0023 0.0024 0.0042 -0.0043 0.0000 0.0000 53 -0.0001 -0.0001 0.0001 -0.0001 0.0043 -0.0043 -0.0023 -0.0025 0.0001 0.0000 54 0.0001 0.0001 -0.0001 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0068 -0.0009 55 -0.0001 -0.0001 0.0050 -0.0049 0.0001 0.0000 0.0001 -0.0001 0.0000 0.0000 56 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0009 57 0.0001 -0.0001 -0.0049 -0.0050 -0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 58 -0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0009 -0.0068 59 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0069 60 0.0001 -0.0001 0.0000 0.0000 -0.0023 0.0024 -0.0042 -0.0043 0.0000 0.0000 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -0.0307 0.0266 -0.0005 -0.0027 0.0223 0.0135 0.0091 0.0027 0.0102 0.0027 2 -0.2675 0.2695 -0.0147 -0.0307 0.2689 0.2059 0.1514 0.0380 0.1674 0.1045 3 0.0356 0.0297 -0.0873 0.0606 -0.0472 0.0331 0.1184 -0.1110 -0.1370 0.1147 4 -0.0179 -0.0153 0.0416 0.1086 0.0337 -0.1313 0.1556 0.0929 0.0271 -0.0912 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0285 0.0113 0.0113 0.0293 0.0162 -0.0166 0.0107 0.0051 -0.0063 -0.0041 7 -0.2399 0.1094 0.1102 0.3200 0.1957 -0.2233 0.1773 0.0941 -0.1623 -0.0547 8 0.0434 0.0293 -0.0444 -0.0486 0.0281 0.0014 0.1329 0.0616 -0.0984 0.1617 9 0.0317 -0.0565 0.0138 0.0545 -0.0651 -0.0721 -0.1310 -0.0569 -0.1807 0.0386 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0286 -0.0104 0.0124 0.0319 -0.0094 -0.0003 -0.0200 -0.0078 0.0000 -0.0014 12 -0.2402 -0.1001 0.1211 0.3494 -0.1133 0.0000 -0.3215 -0.1545 -0.0219 0.0467 13 0.0034 0.0640 0.0299 0.0552 0.0968 -0.1563 0.0142 0.0097 -0.1449 -0.0862 14 0.0532 0.0060 -0.0264 -0.0123 0.0046 0.0220 -0.0934 0.0004 -0.1426 0.1817 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0307 -0.0266 -0.0005 0.0027 -0.0223 0.0135 0.0091 -0.0027 0.0102 0.0027 17 -0.2675 -0.2695 -0.0147 0.0307 -0.2689 0.2059 0.1514 -0.0380 0.1674 0.1045 18 -0.0356 0.0297 0.0873 0.0606 -0.0472 -0.0331 -0.1184 -0.1110 0.1370 -0.1147 19 0.0179 -0.0153 -0.0416 0.1086 0.0337 0.1313 -0.1556 0.0929 -0.0271 0.0912 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0285 -0.0113 0.0113 -0.0293 -0.0162 -0.0166 0.0107 -0.0051 -0.0063 -0.0041 22 -0.2399 -0.1094 0.1102 -0.3200 -0.1957 -0.2233 0.1773 -0.0941 -0.1623 -0.0547 23 -0.0434 0.0293 0.0444 -0.0486 0.0281 -0.0014 -0.1329 0.0616 0.0984 -0.1617 24 -0.0317 -0.0565 -0.0138 0.0545 -0.0651 0.0721 0.1310 -0.0569 0.1807 -0.0386 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0141 -0.0305 -0.0307 0.0000 0.0128 0.0091 0.0007 0.0152 -0.0097 -0.0044 27 -0.1260 -0.2905 -0.3078 0.0020 0.1330 0.1595 0.0225 0.2980 -0.1796 -0.1189 28 -0.0233 0.0009 0.0667 0.0236 -0.1332 0.1488 0.0524 0.0759 -0.0131 0.1365 29 0.0208 0.0330 0.0217 0.0152 0.0057 0.0339 -0.0693 0.0953 -0.0668 -0.1692 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0072 -0.0219 -0.0306 -0.0038 0.0267 -0.0172 -0.0056 -0.0121 0.0062 -0.0004 32 -0.0611 -0.2026 -0.3029 -0.0352 0.2970 -0.2429 -0.1053 -0.2416 0.1566 0.0538 33 -0.0226 -0.0569 -0.0625 -0.0048 0.0232 0.0520 0.0415 0.1276 -0.1049 -0.0548 34 -0.0052 -0.0184 -0.0279 0.0038 0.0254 0.0219 -0.0281 0.0846 -0.0519 -0.2023 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0141 0.0305 -0.0307 0.0000 -0.0128 0.0091 0.0007 -0.0152 -0.0097 -0.0044 37 -0.1260 0.2905 -0.3078 -0.0020 -0.1330 0.1595 0.0225 -0.2980 -0.1796 -0.1189 38 0.0233 0.0009 -0.0667 0.0236 -0.1332 -0.1488 -0.0524 0.0759 0.0131 -0.1365 39 -0.0208 0.0330 -0.0217 0.0152 0.0057 -0.0339 0.0693 0.0953 0.0668 0.1692 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0072 0.0219 -0.0306 0.0038 -0.0267 -0.0172 -0.0056 0.0121 0.0062 -0.0004 42 -0.0611 0.2026 -0.3029 0.0352 -0.2970 -0.2429 -0.1053 0.2416 0.1566 0.0538 43 0.0226 -0.0569 0.0625 -0.0048 0.0232 -0.0520 -0.0415 0.1276 0.1049 0.0548 44 0.0052 -0.0184 0.0279 0.0038 0.0254 -0.0219 0.0281 0.0846 0.0519 0.2023 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0286 0.0104 0.0124 -0.0319 0.0094 -0.0003 -0.0200 0.0078 0.0000 -0.0014 47 -0.2402 0.1001 0.1211 -0.3494 0.1133 0.0000 -0.3215 0.1545 -0.0219 0.0467 48 -0.0034 0.0640 -0.0299 0.0552 0.0968 0.1563 -0.0142 0.0097 0.1449 0.0862 49 -0.0532 0.0060 0.0264 -0.0123 0.0046 -0.0220 0.0934 0.0004 0.1426 -0.1817 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0446 -0.0298 -0.0186 -0.0906 -0.0531 0.1050 -0.0891 -0.0570 0.1680 -0.0937 52 0.0445 0.0265 -0.0247 -0.0981 0.0334 -0.0143 0.1729 0.0532 0.0955 -0.1378 53 0.0446 0.0298 -0.0186 0.0906 0.0531 0.1050 -0.0891 0.0570 0.1680 -0.0937 54 0.0135 0.0476 0.0744 0.0141 -0.0799 0.1069 0.0215 0.1594 -0.0968 -0.1752 55 0.0253 0.0668 0.0769 -0.0095 -0.0373 -0.0806 0.0324 -0.1702 0.1174 0.1512 56 0.0105 0.0433 0.0753 0.0087 -0.0918 0.1020 0.0645 0.1254 -0.0956 0.0267 57 0.0253 -0.0668 0.0769 0.0095 0.0373 -0.0806 0.0324 0.1702 0.1174 0.1512 58 0.0135 -0.0476 0.0744 -0.0141 0.0799 0.1069 0.0215 -0.1594 -0.0968 -0.1752 59 0.0105 -0.0433 0.0753 -0.0087 0.0918 0.1020 0.0645 -0.1254 -0.0956 0.0267 60 0.0445 -0.0265 -0.0247 0.0981 -0.0334 -0.0143 0.1729 -0.0532 0.0955 -0.1378 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 0.0021 0.0048 0.0007 0.0016 0.0000 0.0000 0.0001 0.0000 -0.0018 0.0031 2 0.0950 0.2293 0.0643 0.0731 0.0112 0.0100 -0.0882 0.0000 0.0422 -0.0241 3 0.1614 -0.0716 -0.0574 0.0036 -0.0968 0.2251 -0.0327 0.0000 0.1960 -0.2886 4 0.0669 -0.0773 0.2559 -0.0230 -0.0536 0.1017 -0.0818 0.0000 -0.1683 0.0037 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 6 -0.0043 -0.0022 0.0010 -0.0010 -0.0022 -0.0015 0.0008 0.0000 -0.0006 -0.0018 7 -0.1458 -0.1348 0.0447 0.0648 -0.0662 -0.0173 0.0250 0.0000 -0.0468 -0.0238 8 0.0475 -0.2094 -0.0165 0.1424 0.2736 0.1601 -0.1084 0.0000 0.0368 0.2423 9 -0.1257 -0.0548 -0.2489 -0.0075 0.1040 -0.1323 0.1006 0.0000 0.1428 -0.0404 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2968 0.0000 0.0000 11 0.0021 0.0030 -0.0007 -0.0018 -0.0028 -0.0004 0.0023 0.0000 0.0010 -0.0002 12 0.0835 0.1523 -0.0093 -0.0826 -0.0918 0.0624 -0.0255 0.0000 0.0211 0.0046 13 -0.1541 0.1333 -0.1202 -0.0785 -0.0382 -0.2465 0.0785 0.0000 0.0226 -0.2998 14 0.0921 0.1812 0.0334 0.0360 0.3370 -0.0293 -0.1607 0.0000 -0.0776 -0.0049 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2974 0.0000 0.0000 16 -0.0021 -0.0048 -0.0007 0.0016 0.0000 0.0000 0.0001 0.0000 0.0018 0.0031 17 -0.0950 -0.2293 -0.0643 0.0731 -0.0112 -0.0100 -0.0882 0.0000 -0.0422 -0.0241 18 0.1614 -0.0716 -0.0574 -0.0036 -0.0968 0.2251 0.0327 0.0000 0.1960 0.2886 19 0.0669 -0.0773 0.2559 0.0230 -0.0536 0.1017 0.0818 0.0000 -0.1683 -0.0037 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 21 0.0043 0.0022 -0.0010 -0.0010 0.0022 0.0015 0.0008 0.0000 0.0006 -0.0018 22 0.1458 0.1348 -0.0447 0.0648 0.0662 0.0173 0.0250 0.0000 0.0468 -0.0238 23 0.0475 -0.2094 -0.0165 -0.1424 0.2736 0.1601 0.1084 0.0000 0.0368 -0.2423 24 -0.1257 -0.0548 -0.2489 0.0075 0.1040 -0.1323 -0.1006 0.0000 0.1428 0.0404 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2968 0.0000 0.0000 26 -0.0019 0.0043 -0.0018 -0.0051 -0.0006 0.0043 -0.0029 0.0000 -0.0007 0.0032 27 -0.0460 0.0486 0.0118 -0.0834 -0.0040 -0.0093 0.0649 0.0000 -0.0087 -0.0855 28 -0.0317 -0.1220 0.1944 0.1574 0.0525 -0.2385 0.1514 0.0000 -0.0872 -0.2252 29 0.2431 -0.0172 -0.0115 0.2080 -0.0384 -0.1219 0.1719 0.0000 0.2603 0.1401 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1782 0.0000 0.0000 31 -0.0007 0.0017 -0.0032 -0.0041 -0.0007 0.0043 -0.0032 0.0000 0.0002 0.0024 32 0.0222 -0.0482 0.0071 -0.0039 0.0179 0.0592 -0.0273 0.0000 -0.0142 0.0205 33 -0.1559 0.1659 -0.0574 -0.3218 -0.0144 0.2679 -0.0549 0.0000 0.0600 0.1458 34 0.1599 0.0014 -0.2517 0.1049 -0.0741 0.0298 -0.2951 0.0000 -0.2288 -0.0320 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0899 0.0000 0.0000 36 0.0019 -0.0043 0.0018 -0.0051 0.0006 -0.0043 -0.0029 0.0000 0.0007 0.0032 37 0.0460 -0.0486 -0.0118 -0.0834 0.0040 0.0093 0.0649 0.0000 0.0087 -0.0855 38 -0.0317 -0.1220 0.1944 -0.1574 0.0525 -0.2385 -0.1514 0.0000 -0.0872 0.2252 39 0.2431 -0.0172 -0.0115 -0.2080 -0.0384 -0.1219 -0.1719 0.0000 0.2603 -0.1401 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1782 0.0000 0.0000 41 0.0007 -0.0017 0.0032 -0.0041 0.0007 -0.0043 -0.0032 0.0000 -0.0002 0.0024 42 -0.0222 0.0482 -0.0071 -0.0039 -0.0179 -0.0592 -0.0273 0.0000 0.0142 0.0205 43 -0.1559 0.1659 -0.0574 0.3218 -0.0144 0.2679 0.0549 0.0000 0.0600 -0.1458 44 0.1599 0.0014 -0.2517 -0.1049 -0.0741 0.0298 0.2951 0.0000 -0.2288 0.0320 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0899 0.0000 0.0000 46 -0.0021 -0.0030 0.0007 -0.0018 0.0028 0.0004 0.0023 0.0000 -0.0010 -0.0002 47 -0.0835 -0.1523 0.0093 -0.0826 0.0918 -0.0624 -0.0255 0.0000 -0.0211 0.0046 48 -0.1541 0.1333 -0.1202 0.0785 -0.0382 -0.2465 -0.0785 0.0000 0.0226 0.2998 49 0.0921 0.1812 0.0334 -0.0360 0.3370 -0.0293 0.1607 0.0000 -0.0776 0.0049 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2974 0.0000 0.0000 51 0.0766 0.2324 0.1212 -0.1148 -0.2185 -0.0471 -0.0106 0.0000 -0.0540 -0.2180 52 -0.1168 -0.2175 -0.0261 0.0046 -0.2546 -0.0006 0.1524 0.0000 0.0499 -0.0138 53 -0.0766 -0.2324 -0.1212 -0.1147 0.2185 0.0471 -0.0106 0.0000 0.0540 -0.2180 54 0.0799 0.0241 -0.2200 0.0288 -0.0527 0.0479 -0.2702 0.0000 -0.2283 -0.0648 55 -0.1606 -0.0164 -0.0170 -0.1415 0.0161 0.1408 -0.2020 0.0000 -0.2599 -0.0879 56 -0.1692 0.1256 0.0816 -0.2638 0.0195 0.1586 0.1419 0.0000 0.2088 0.1453 57 0.1606 0.0164 0.0170 -0.1415 -0.0161 -0.1408 -0.2020 0.0000 0.2599 -0.0879 58 -0.0799 -0.0241 0.2200 0.0288 0.0527 -0.0479 -0.2702 0.0000 0.2283 -0.0648 59 0.1692 -0.1256 -0.0816 -0.2638 -0.0195 -0.1586 0.1419 0.0000 -0.2088 0.1453 60 0.1168 0.2175 0.0261 0.0046 0.2546 0.0006 0.1524 0.0000 -0.0499 -0.0138 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.3114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.3619 -0.0076 0.0083 -0.3747 0.4303 -0.0337 0.0175 0.5018 -0.5409 6 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.1380 -0.1832 -0.4570 -0.2286 -0.2736 -0.5502 -0.2378 -0.2012 0.4610 11 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 -0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 -0.1342 -0.1869 -0.4655 0.2090 -0.2257 0.5811 0.2477 -0.1659 -0.4576 16 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.3114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 -0.3619 -0.0076 -0.0083 0.3747 0.4303 -0.0337 -0.0175 0.5018 0.5409 21 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 -0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 -0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 -0.1380 -0.1832 0.4570 0.2286 -0.2736 -0.5502 0.2378 -0.2012 -0.4610 26 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 -0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 -0.3750 0.4148 -0.0018 -0.2251 0.2549 0.0051 -0.5182 -0.5252 -0.2915 31 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 -0.2569 0.4138 0.0115 -0.4144 -0.4624 0.0122 0.5157 0.3670 0.1553 36 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 -0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.3750 0.4148 0.0018 0.2251 0.2549 0.0051 0.5182 -0.5252 0.2915 41 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 -0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 -0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.2569 0.4138 -0.0115 0.4144 -0.4624 0.0122 -0.5157 0.3670 -0.1553 46 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.1342 -0.1869 0.4655 -0.2090 -0.2257 0.5811 -0.2477 -0.1659 0.4576 51 -0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.2595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 -0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 -0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 -0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.2595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0450 -0.0237 -0.0385 0.0191 0.0446 -0.0478 0.0136 -0.0773 -0.0305 0.0212 2 0.4196 0.2255 0.3777 -0.1720 -0.4012 0.4576 -0.1122 0.6988 0.2907 -0.1814 3 0.2310 0.0449 0.4659 0.1420 -0.2119 -0.0390 0.1856 -0.1030 -0.1826 0.1446 4 -0.1786 -0.3297 -0.0379 0.0958 -0.2325 0.1377 -0.1648 0.0108 -0.1183 0.2922 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0296 0.0109 0.0090 -0.0103 -0.0786 0.0673 0.0045 0.0332 0.0353 0.0665 7 0.2592 -0.1046 -0.0993 0.0797 0.6956 -0.6127 -0.0183 -0.2860 -0.3195 -0.5574 8 0.1740 -0.0698 0.3671 0.2651 -0.0089 -0.1839 0.0090 -0.1561 -0.1701 0.1248 9 0.1642 -0.2708 0.1532 0.0701 -0.0742 0.0553 -0.2339 0.3154 -0.1242 -0.1592 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0172 -0.0049 -0.0204 -0.0521 0.0419 -0.0478 0.0375 0.0640 -0.0333 -0.0690 12 0.1428 0.0578 0.1933 0.4589 -0.3703 0.4526 -0.3226 -0.5527 0.3029 0.5847 13 0.0620 -0.1080 0.2663 -0.1225 -0.2208 -0.0115 0.1953 0.2354 -0.1858 0.0870 14 0.3030 -0.3393 0.0549 0.0247 0.0432 0.1049 -0.3783 -0.0764 -0.1130 -0.1527 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0450 0.0237 0.0385 0.0191 0.0446 0.0478 -0.0136 -0.0773 0.0305 0.0212 17 0.4196 -0.2255 -0.3777 -0.1720 -0.4012 -0.4576 0.1122 0.6988 -0.2907 -0.1814 18 -0.2310 0.0449 0.4659 -0.1420 0.2119 -0.0390 0.1856 0.1030 -0.1826 -0.1446 19 0.1786 -0.3297 -0.0379 -0.0958 0.2325 0.1377 -0.1648 -0.0108 -0.1183 -0.2922 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0296 -0.0109 -0.0090 -0.0103 -0.0786 -0.0673 -0.0045 0.0332 -0.0353 0.0665 22 0.2592 0.1046 0.0993 0.0797 0.6956 0.6127 0.0183 -0.2860 0.3195 -0.5574 23 -0.1740 -0.0698 0.3671 -0.2651 0.0089 -0.1839 0.0090 0.1561 -0.1701 -0.1248 24 -0.1642 -0.2708 0.1532 -0.0701 0.0742 0.0553 -0.2339 -0.3154 -0.1242 0.1592 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0303 0.0008 -0.0612 0.0391 -0.0177 -0.0179 -0.0505 0.0556 -0.0437 -0.0256 27 -0.3048 -0.0026 0.5771 -0.3478 0.1527 0.1507 0.4200 -0.5103 0.3973 0.1859 28 -0.2470 0.1089 0.3090 -0.0432 0.2729 0.1669 0.1285 -0.0640 -0.1307 0.0925 29 0.3386 -0.3995 -0.1343 -0.3406 0.0379 0.0993 0.2105 -0.0975 0.1009 0.0333 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0237 0.0045 0.0247 -0.0056 -0.0651 -0.0574 -0.0272 -0.0484 0.0821 -0.0582 32 0.2324 -0.0386 -0.2451 0.0648 0.5500 0.4849 0.2164 0.4337 -0.7000 0.4778 33 -0.0777 0.0506 0.0563 0.1238 -0.0992 -0.1779 -0.2925 -0.0083 0.0402 -0.4190 34 0.1728 -0.3361 -0.1297 -0.3414 -0.1999 -0.1592 0.1235 -0.0624 0.1699 0.0032 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0303 -0.0008 0.0612 0.0391 -0.0177 0.0179 0.0505 0.0556 0.0437 -0.0256 37 -0.3048 0.0026 -0.5771 -0.3478 0.1527 -0.1507 -0.4200 -0.5103 -0.3973 0.1859 38 0.2470 0.1089 0.3090 0.0432 -0.2729 0.1669 0.1285 0.0640 -0.1307 -0.0925 39 -0.3386 -0.3995 -0.1343 0.3406 -0.0379 0.0993 0.2105 0.0975 0.1009 -0.0333 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0237 -0.0045 -0.0247 -0.0056 -0.0651 0.0574 0.0272 -0.0484 -0.0821 -0.0582 42 0.2324 0.0386 0.2451 0.0648 0.5500 -0.4849 -0.2164 0.4337 0.7000 0.4778 43 0.0777 0.0506 0.0563 -0.1238 0.0992 -0.1779 -0.2925 0.0083 0.0402 0.4190 44 -0.1728 -0.3361 -0.1297 0.3414 0.1999 -0.1592 0.1235 0.0624 0.1699 -0.0032 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0172 0.0049 0.0204 -0.0521 0.0419 0.0478 -0.0375 0.0640 0.0333 -0.0690 47 0.1428 -0.0578 -0.1933 0.4589 -0.3703 -0.4526 0.3226 -0.5527 -0.3029 0.5847 48 -0.0620 -0.1080 0.2663 0.1225 0.2208 -0.0115 0.1953 -0.2354 -0.1858 -0.0870 49 -0.3030 -0.3393 0.0549 -0.0247 -0.0432 0.1049 -0.3783 0.0764 -0.1130 0.1527 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.4173 -0.2654 0.3492 0.2715 0.2775 -0.4202 -0.0875 -0.1397 -0.4318 -0.3054 52 0.4003 -0.3056 0.1504 0.3170 -0.1651 0.3650 -0.5620 -0.3353 0.0431 0.1510 53 0.4173 0.2654 -0.3492 0.2715 0.2775 0.4202 0.0875 -0.1397 0.4318 -0.3054 54 -0.0988 0.3093 0.0185 0.3499 0.4697 0.3927 0.0148 0.2982 -0.5662 0.3286 55 0.1213 -0.4117 0.2188 -0.5673 0.1580 0.1617 0.4416 -0.3660 0.2964 0.0925 56 0.3459 -0.2901 -0.2894 -0.2630 0.2434 0.2986 0.3941 0.2066 -0.2900 0.5311 57 0.1213 0.4117 -0.2188 -0.5673 0.1580 -0.1617 -0.4416 -0.3660 -0.2964 0.0925 58 -0.0988 -0.3093 -0.0185 0.3499 0.4697 -0.3927 -0.0148 0.2982 0.5662 0.3286 59 0.3459 0.2901 0.2894 -0.2630 0.2434 -0.2986 -0.3941 0.2066 0.2900 0.5311 60 0.4003 0.3056 -0.1504 0.3170 -0.1651 -0.3650 0.5620 -0.3353 -0.0431 0.1510 MOs : 51 52 53 54 55 56 57 58 59 60 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0459 0.0034 0.0024 -0.0539 -0.0709 -0.0088 0.0145 0.0186 0.0047 0.0398 2 0.3532 -0.0112 -0.0098 0.3996 0.5433 0.0809 -0.1150 -0.1336 -0.0341 -0.2833 3 -0.5326 -0.2489 -0.0328 -0.0497 0.0948 0.2471 -0.4246 0.2756 0.2669 0.5627 4 0.3195 -0.5082 -0.1828 -0.2017 0.1656 -0.2204 0.0241 0.3805 0.6406 -0.3715 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0308 -0.0379 0.0036 -0.0741 0.0253 0.0278 0.0136 0.0226 0.0047 -0.0516 7 -0.2508 0.2795 -0.0364 0.5569 -0.2055 -0.2115 -0.0948 -0.1532 -0.0375 0.3691 8 0.1575 0.3887 -0.5126 -0.2845 -0.0173 0.2829 0.4196 -0.1884 -0.2461 -0.5302 9 0.2899 -0.3188 -0.3758 0.4718 0.3733 -0.2554 -0.0955 0.1062 0.5434 -0.3428 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0050 -0.0778 -0.0031 0.0363 0.0085 -0.0242 -0.0163 0.0433 -0.0049 0.0454 12 -0.0394 0.6009 0.0303 -0.2765 -0.0427 0.1775 0.1184 -0.3086 0.0385 -0.3281 13 0.2661 -0.1116 0.0168 -0.7435 -0.1431 0.3154 0.3782 0.1859 -0.5794 -0.0431 14 0.3722 0.0749 0.5639 0.0346 -0.2214 -0.3695 -0.0063 0.1441 -0.0470 0.6109 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0459 -0.0034 0.0024 0.0539 0.0709 -0.0088 0.0145 -0.0186 0.0047 -0.0398 17 0.3532 0.0112 -0.0098 -0.3996 -0.5433 0.0809 -0.1150 0.1336 -0.0341 0.2833 18 0.5326 -0.2489 0.0328 -0.0497 0.0948 -0.2471 0.4246 0.2756 -0.2669 0.5627 19 -0.3195 -0.5082 0.1828 -0.2017 0.1656 0.2204 -0.0241 0.3805 -0.6406 -0.3715 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0308 0.0379 0.0036 0.0741 -0.0253 0.0278 0.0136 -0.0226 0.0047 0.0516 22 -0.2508 -0.2795 -0.0364 -0.5569 0.2055 -0.2115 -0.0948 0.1532 -0.0375 -0.3691 23 -0.1575 0.3887 0.5126 -0.2845 -0.0173 -0.2829 -0.4196 -0.1884 0.2461 -0.5302 24 -0.2899 -0.3188 0.3758 0.4718 0.3733 0.2554 0.0955 0.1062 -0.5434 -0.3428 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0651 -0.0248 0.0412 -0.0497 0.0296 0.0351 0.0407 -0.0606 0.0291 -0.0099 27 0.5202 0.1757 -0.3133 0.3813 -0.2011 -0.2602 -0.2695 0.4162 -0.1922 0.0789 28 0.0504 -0.1328 0.2019 -0.0173 0.3451 0.0696 0.6456 -0.6241 0.4434 0.3464 29 0.1243 -0.1985 0.0750 0.0689 -0.4476 0.5595 -0.1653 -0.4365 0.3063 -0.1439 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0148 0.0037 -0.0349 0.0019 -0.0177 -0.0298 -0.0440 0.0704 -0.0450 -0.0130 32 -0.1311 -0.0193 0.2680 -0.0221 0.1299 0.2145 0.3050 -0.4865 0.3007 0.0796 33 -0.0218 -0.4485 0.2898 -0.1771 -0.0487 0.4732 0.3278 -0.6381 0.3864 0.0757 34 -0.3651 0.1477 -0.0136 -0.1955 0.5985 -0.3033 0.5123 -0.1787 0.1342 0.2176 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0651 0.0248 0.0412 0.0497 -0.0296 0.0351 0.0407 0.0606 0.0291 0.0099 37 0.5202 -0.1757 -0.3133 -0.3813 0.2011 -0.2602 -0.2695 -0.4162 -0.1922 -0.0789 38 -0.0504 -0.1328 -0.2019 -0.0173 0.3451 -0.0696 -0.6456 -0.6241 -0.4434 0.3464 39 -0.1243 -0.1985 -0.0750 0.0689 -0.4476 -0.5595 0.1653 -0.4365 -0.3063 -0.1439 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0148 -0.0037 -0.0349 -0.0019 0.0177 -0.0298 -0.0440 -0.0704 -0.0450 0.0130 42 -0.1311 0.0193 0.2680 0.0221 -0.1299 0.2145 0.3050 0.4865 0.3007 -0.0796 43 0.0218 -0.4485 -0.2898 -0.1771 -0.0487 -0.4732 -0.3278 -0.6381 -0.3864 0.0757 44 0.3651 0.1477 0.0136 -0.1955 0.5985 0.3033 -0.5123 -0.1787 -0.1342 0.2176 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0050 0.0778 -0.0031 -0.0363 -0.0085 -0.0242 -0.0163 -0.0433 -0.0049 -0.0454 47 -0.0394 -0.6009 0.0303 0.2765 0.0427 0.1775 0.1184 0.3086 0.0385 0.3281 48 -0.2661 -0.1116 -0.0168 -0.7435 -0.1431 -0.3154 -0.3782 0.1859 0.5794 -0.0431 49 -0.3722 0.0749 -0.5639 0.0346 -0.2214 0.3695 0.0063 0.1441 0.0470 0.6109 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0997 0.2427 -0.5264 0.2539 0.0189 -0.0202 0.2095 -0.1110 0.0449 -0.2890 52 0.2682 0.3151 0.4685 -0.0906 -0.1463 -0.2173 0.0480 -0.0128 -0.0096 0.2819 53 0.0997 -0.2427 -0.5264 -0.2539 -0.0189 -0.0202 0.2095 0.1110 0.0449 0.2890 54 0.2284 -0.0508 0.1362 0.1976 -0.3800 0.2582 -0.3002 0.0110 -0.0366 -0.1454 55 0.3144 -0.1255 -0.0725 0.2244 -0.3645 0.3168 -0.1691 -0.1946 0.1683 -0.0502 56 -0.2399 0.3656 -0.0786 0.0045 0.3532 -0.3364 0.1420 0.1112 -0.0534 0.0693 57 0.3144 0.1255 -0.0725 -0.2244 0.3645 0.3168 -0.1691 0.1946 0.1683 0.0502 58 0.2284 0.0508 0.1362 -0.1976 0.3800 0.2582 -0.3002 -0.0110 -0.0366 0.1454 59 -0.2399 -0.3656 -0.0786 -0.0045 -0.3532 -0.3364 0.1420 -0.1112 -0.0534 -0.0693 60 0.2682 -0.3151 0.4685 0.0906 0.1463 -0.2173 0.0480 0.0128 -0.0096 -0.2819 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222611234493243 931.2446 21475.02 89851.45 Delta V^Pauli Coulomb: -14.742715179450425 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859663985446953 -105.0268 -2421.98 -10133.55 Delta V^Pauli GGA-Exchange: 0.344898911773373 9.3852 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346864602000841 -9.4387 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618266379368395 424.9947 9800.61 41005.75 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618266379368395 424.9947 9800.61 41005.75 Electrostatic Interaction: -2.633549082632856 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984717296735539 353.3321 8148.03 34091.37 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -18.147669208125084 -493.8232 -11387.84 -47646.70 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669208125084 -493.8232 -11387.84 -47646.70 Alternative Decomposition Orb.Int. Kinetic: -46.665399429577739 -1269.8301 -29282.98 -122519.99 Coulomb: 25.782340813200054 701.5732 16178.66 67691.53 XC: 2.735389408252528 74.4337 1716.48 7181.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669208125158 -493.8232 -11387.84 -47646.70 Residu (E=Steric+OrbInt+Res): 0.000001818373242 0.0000 0.00 0.00 Total Bonding Energy: -5.162950093016303 -140.4910 -3239.80 -13555.32 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632856 -71.6625 -1652.58 -6914.38 Kinetic Energy: -12.442788195084496 -338.5855 -7807.97 -32668.54 Coulomb (Steric+OrbInt) Energy: 11.039627452122872 300.4035 6927.47 28984.54 XC Energy: -1.126240267421893 -30.6466 -706.73 -2956.94 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162950093016373 -140.4910 -3239.80 -13555.32 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007144865 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333519973058202 -1315.2220 -30329.74 -126899.64 Exchange GGA: -6.411194889869154 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490813884255 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691205676811606 -1542.6462 -35574.27 -148842.74 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00000000000000E+00 2 -2.69749500514394E-16 1.00000000000000E+00 3 -2.51968584885631E-16 1.97758476261356E-16 1.00000000000000E+00 4 5.63785129692462E-17 -6.93889390390723E-17 5.59448321002520E-17 1.00000000000000E+00 5 1.15516325750422E-16 4.60459519536184E-18 -1.60789501564380E-16 -1.12755346733635E-18 6 1.57778447955617E-03 -4.31007551991096E-02 3.00628230556903E-03 -6.68242020889509E-02 7 -4.31007551991097E-02 3.51536356387774E-01 -1.65051653877889E-02 3.66879885279618E-01 8 -3.00628230556899E-03 1.65051653877896E-02 1.97593453347421E-01 2.37558531708110E-02 9 6.68242020889505E-02 -3.66879885279617E-01 2.37558531708101E-02 -3.29387341615347E-01 10 2.68405575009247E-16 3.33176613617859E-18 -5.66527709704165E-16 1.57364812324919E-16 11 1.11609514469544E-04 -3.45299870758120E-03 2.80502458214425E-03 -4.52135662251038E-03 12 -3.45299870758147E-03 6.23882001864732E-02 -4.29885898919823E-02 6.92923501768258E-02 13 -2.80502458214389E-03 4.29885898919828E-02 -1.29253198212104E-02 5.63555119826326E-02 14 4.52135662251021E-03 -6.92923501768254E-02 5.63555119826318E-02 -6.88008666764146E-02 15 -2.18406856231667E-16 4.04379976507732E-17 1.94429616662495E-16 -2.31459070452240E-16 16 3.66146143926537E-05 -1.19423653183306E-03 1.61252610407070E-03 -8.76000614071120E-04 17 -1.19423653183334E-03 2.67208225755758E-02 -3.20130616061383E-02 1.73910124955407E-02 18 -1.61252610407084E-03 3.20130616061386E-02 -3.58585570183505E-02 2.39025517966702E-02 19 8.76000614071721E-04 -1.73910124955407E-02 2.39025517966708E-02 -4.84417063360586E-03 20 2.35127611579901E-16 1.36731410815423E-16 -9.34263492305177E-17 -1.40266690972937E-16 21 1.09844323794071E-04 -3.40093491576737E-03 5.23928105107022E-03 1.03427475641630E-04 22 -3.40093491576777E-03 6.16607562553165E-02 -8.06356987125422E-02 -1.59181129684669E-03 23 -5.23928105107039E-03 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1.65368153873765E-07 59 1.07156513158397E-05 1.65368153982335E-07 5.50203295247332E-07 1.55938710675958E-08 60 5.24874754550408E-02 8.58862402095517E-04 1.26199877209731E-04 3.52522591849581E-05 column 57 58 59 60 row 57 1.00000000000000E+00 58 1.72615456061752E-02 1.00000000000000E+00 59 5.57638179963990E-02 1.47422420496588E-01 9.99999999999999E-01 60 6.17246423298634E-02 7.42360426434763E-04 7.74639904277719E-04 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 26 27 28 29 30 31 32 33 34 35 36 37 38 39 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 3: 7.08 0.15 0.00 4.95 10.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4: 1.41 0.93 0.00 3.57 0.00 11.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5: 0.00 0.00 17.36 0.00 0.00 0.00 17.27 0.01 0.01 15.06 15.49 0.09 0.02 17.05 8: 3.61 1.58 0.00 0.18 7.35 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9: 2.42 1.37 0.00 2.62 0.18 10.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10: 0.00 0.00 13.27 0.00 0.00 0.00 2.53 4.03 24.54 5.68 6.32 23.59 4.30 2.78 13: 8.40 0.83 0.00 0.07 10.90 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14: 0.12 3.66 0.00 0.79 0.00 6.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15: 0.00 0.00 13.31 0.00 0.00 0.00 2.39 4.19 25.44 4.74 4.32 26.30 4.69 1.88 18: 7.08 0.15 0.00 4.95 10.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19: 1.41 0.93 0.00 3.57 0.00 11.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20: 0.00 0.00 17.36 0.00 0.00 0.00 17.27 0.01 0.01 15.06 15.49 0.09 0.02 17.05 23: 3.61 1.58 0.00 0.18 7.35 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24: 2.42 1.37 0.00 2.62 0.18 10.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25: 0.00 0.00 13.27 0.00 0.00 0.00 2.53 4.03 24.54 5.68 6.32 23.59 4.30 2.78 28: 7.66 3.11 0.00 1.00 6.25 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29: 2.09 4.14 0.00 9.06 2.58 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30: 0.00 0.00 4.81 0.00 0.00 0.00 18.81 20.78 0.00 5.56 5.48 0.00 20.45 18.92 33: 10.05 0.37 0.00 0.52 2.68 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34: 0.10 12.66 0.00 7.10 0.15 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35: 0.00 0.00 1.25 0.00 0.00 0.00 8.99 20.99 0.01 18.97 18.39 0.01 20.53 9.35 38: 7.66 3.11 0.00 1.00 6.25 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39: 2.09 4.14 0.00 9.06 2.58 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40: 0.00 0.00 4.81 0.00 0.00 0.00 18.81 20.78 0.00 5.56 5.48 0.00 20.45 18.92 43: 10.05 0.37 0.00 0.52 2.68 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44: 0.10 12.66 0.00 7.10 0.15 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45: 0.00 0.00 1.25 0.00 0.00 0.00 8.99 20.99 0.01 18.97 18.39 0.01 20.53 9.35 48: 8.40 0.83 0.00 0.07 10.90 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49: 0.12 3.66 0.00 0.79 0.00 6.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50: 0.00 0.00 13.31 0.00 0.00 0.00 2.39 4.19 25.44 4.74 4.32 26.30 4.69 1.88 51: 0.30 0.01 0.00 0.34 5.39 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52: 0.00 2.98 0.00 0.29 0.02 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53: 0.30 0.01 0.00 0.34 5.39 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54: 0.33 9.46 0.00 6.11 0.46 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55: 2.61 5.24 0.00 8.02 0.88 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56: 3.36 2.49 0.00 5.08 2.41 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57: 2.61 5.24 0.00 8.02 0.88 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58: 0.33 9.46 0.00 6.11 0.46 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59: 3.36 2.49 0.00 5.08 2.41 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60: 0.00 2.98 0.00 0.29 0.02 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.15 0.93 0.93 0.99 2.00 1.16 0.97 0.95 1.00 2.00 1.16 0.94 0.98 1.00 2.00 1.15 0.93 0.93 0.99 2.00 1.16 0.97 0.95 1.00 2.00 1.16 0.94 0.98 1.00 2.00 1.17 0.98 1.00 1.00 2.00 1.16 0.94 0.98 1.00 2.00 1.17 0.98 1.00 1.00 2.00 1.16 0.94 0.98 1.00 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 11 A 15.19% 2 S -9.897 2.00 1 C 15.19% 2 S -9.897 2.00 4 C 12.51% 2 S -9.897 2.00 10 C 12.51% 2 S -9.897 2.00 3 C 12.46% 2 S -9.897 2.00 5 C 12.46% 2 S -9.897 2.00 2 C 3.46% 2 S -9.897 2.00 8 C 3.46% 2 S -9.897 2.00 6 C 1.08% 1 P:y -0.665 0.67 10 C 1.08% 1 P:y -0.665 0.67 3 C -18.237 2.00 12 A 16.01% 2 S -9.897 2.00 8 C 16.01% 2 S -9.897 2.00 6 C 13.35% 2 S -9.897 2.00 1 C 13.35% 2 S -9.897 2.00 4 C 7.93% 2 S -9.897 2.00 9 C 7.93% 2 S -9.897 2.00 7 C 2.26% 2 S -9.897 2.00 5 C 2.26% 2 S -9.897 2.00 2 C 1.89% 2 S -9.897 2.00 3 C 1.89% 2 S -9.897 2.00 10 C 1.73% 1 S -3.310 1.00 17 H 1.73% 1 S -3.310 1.00 15 H 1.35% 1 P:x -0.665 0.67 10 C 1.35% 1 P:x -0.665 0.67 3 C 1.02% 1 P:x -0.665 0.67 9 C 1.02% 1 P:x -0.665 0.67 7 C 1.01% 1 P:y -0.665 0.67 2 C 1.01% 1 P:y -0.665 0.67 5 C -17.332 2.00 13 A 16.32% 2 S -9.897 2.00 6 C 16.32% 2 S -9.897 2.00 8 C 16.18% 2 S -9.897 2.00 7 C 16.18% 2 S -9.897 2.00 9 C 2.50% 2 S -9.897 2.00 10 C 2.50% 2 S -9.897 2.00 3 C 2.41% 1 P:x -0.665 0.67 4 C 2.41% 1 P:x -0.665 0.67 1 C 2.05% 2 S -9.897 2.00 5 C 2.05% 2 S -9.897 2.00 2 C 2.00% 1 S -3.310 1.00 15 H 2.00% 1 S -3.310 1.00 17 H 1.96% 1 S -3.310 1.00 16 H 1.96% 1 S -3.310 1.00 19 H 1.87% 1 S -3.310 1.00 14 H 1.87% 1 S -3.310 1.00 18 H 1.25% 1 P:x -0.665 0.67 6 C 1.25% 1 P:x -0.665 0.67 8 C 1.07% 1 P:x -0.665 0.67 7 C 1.07% 1 P:x -0.665 0.67 9 C -16.909 2.00 14 A 19.91% 2 S -9.897 2.00 3 C 19.91% 2 S -9.897 2.00 10 C 16.72% 2 S -9.897 2.00 2 C 16.72% 2 S -9.897 2.00 5 C 3.40% 1 P:y -0.665 0.67 1 C 3.40% 1 P:y -0.665 0.67 4 C 3.12% 1 S -3.310 1.00 12 H 3.12% 1 S -3.310 1.00 20 H 2.67% 1 S -3.310 1.00 11 H 2.67% 1 S -3.310 1.00 13 H 1.05% 1 P:x -0.665 0.67 4 C 1.05% 1 P:x -0.665 0.67 1 C -16.088 2.00 15 A 13.78% 2 S -9.897 2.00 9 C 13.78% 2 S -9.897 2.00 7 C 10.54% 2 S -9.897 2.00 4 C 10.54% 2 S -9.897 2.00 1 C 5.69% 2 S -9.897 2.00 2 C 5.69% 2 S -9.897 2.00 5 C 4.74% 1 P:x -0.665 0.67 6 C 4.74% 1 P:x -0.665 0.67 8 C 2.65% 2 S -9.897 2.00 8 C 2.65% 2 S -9.897 2.00 6 C 2.51% 1 S -3.310 1.00 19 H 2.51% 1 S -3.310 1.00 16 H 2.49% 1 P:x -0.665 0.67 3 C 2.49% 1 P:x -0.665 0.67 10 C 1.91% 2 S -9.897 2.00 10 C 1.91% 2 S -9.897 2.00 3 C 1.82% 1 S -3.310 1.00 18 H 1.82% 1 S -3.310 1.00 14 H 1.07% 1 P:y -0.665 0.67 5 C 1.07% 1 P:y -0.665 0.67 2 C -14.168 2.00 16 A 7.87% 2 S -9.897 2.00 9 C 7.87% 2 S -9.897 2.00 7 C 6.45% 2 S -9.897 2.00 5 C 6.45% 2 S -9.897 2.00 2 C 5.72% 1 P:x -0.665 0.67 10 C 5.72% 1 P:x -0.665 0.67 3 C 5.24% 2 S -9.897 2.00 1 C 5.24% 2 S -9.897 2.00 4 C 5.17% 1 P:x -0.665 0.67 8 C 5.17% 1 P:x -0.665 0.67 6 C 4.11% 1 P:y -0.665 0.67 1 C 4.11% 1 P:y -0.665 0.67 4 C 3.26% 2 S -9.897 2.00 6 C 3.26% 2 S -9.897 2.00 8 C 2.77% 1 S -3.310 1.00 18 H 2.77% 1 S -3.310 1.00 14 H 2.61% 1 S -3.310 1.00 11 H 2.61% 1 S -3.310 1.00 13 H 2.48% 1 S -3.310 1.00 19 H 2.48% 1 S -3.310 1.00 16 H 1.55% 1 S -3.310 1.00 17 H 1.55% 1 S -3.310 1.00 15 H 1.24% 1 P:y -0.665 0.67 5 C 1.24% 1 P:y -0.665 0.67 2 C -13.399 2.00 17 A 12.34% 2 S -9.897 2.00 10 C 12.34% 2 S -9.897 2.00 3 C 6.45% 1 S -3.310 1.00 20 H 6.45% 1 S -3.310 1.00 12 H 5.26% 1 P:y -0.665 0.67 4 C 5.26% 1 P:y -0.665 0.67 1 C 3.93% 1 P:x -0.665 0.67 5 C 3.93% 1 P:x -0.665 0.67 2 C 3.72% 2 S -9.897 2.00 5 C 3.72% 2 S -9.897 2.00 2 C 3.70% 1 P:y -0.665 0.67 5 C 3.70% 1 P:y -0.665 0.67 2 C 3.13% 1 P:x -0.665 0.67 1 C 3.13% 1 P:x -0.665 0.67 4 C 2.64% 2 S -9.897 2.00 4 C 2.64% 2 S -9.897 2.00 1 C 2.07% 1 P:y -0.665 0.67 3 C 2.07% 1 P:y -0.665 0.67 10 C 1.68% 1 S -3.310 1.00 11 H 1.68% 1 S -3.310 1.00 13 H 1.33% 2 S -9.897 2.00 9 C 1.33% 2 S -9.897 2.00 7 C 1.17% 1 P:y -0.665 0.67 6 C 1.17% 1 P:y -0.665 0.67 8 C -12.771 2.00 18 A 9.86% 2 S -9.897 2.00 6 C 9.86% 2 S -9.897 2.00 8 C 6.95% 2 S -9.897 2.00 7 C 6.95% 2 S -9.897 2.00 9 C 5.85% 1 S -3.310 1.00 15 H 5.85% 1 S -3.310 1.00 17 H 5.30% 1 S -3.310 1.00 14 H 5.30% 1 S -3.310 1.00 18 H 3.47% 1 P:x -0.665 0.67 7 C 3.47% 1 P:x -0.665 0.67 9 C 3.23% 1 S -3.310 1.00 16 H 3.23% 1 S -3.310 1.00 19 H 2.54% 2 S -9.897 2.00 3 C 2.54% 2 S -9.897 2.00 10 C 2.40% 1 P:x -0.665 0.67 4 C 2.40% 1 P:x -0.665 0.67 1 C 1.99% 1 P:y -0.665 0.67 6 C 1.99% 1 P:y -0.665 0.67 8 C 1.80% 1 P:y -0.665 0.67 1 C 1.80% 1 P:y -0.665 0.67 4 C 1.59% 1 P:y -0.665 0.67 7 C 1.59% 1 P:y -0.665 0.67 9 C 1.22% 1 P:x -0.665 0.67 6 C 1.22% 1 P:x -0.665 0.67 8 C -12.178 2.00 19 A 6.59% 1 P:y -0.665 0.67 2 C 6.59% 1 P:y -0.665 0.67 5 C 5.48% 1 S -3.310 1.00 13 H 5.48% 1 S -3.310 1.00 11 H 4.22% 1 P:y -0.665 0.67 10 C 4.22% 1 P:y -0.665 0.67 3 C 4.09% 1 P:x -0.665 0.67 3 C 4.09% 1 P:x -0.665 0.67 10 C 3.65% 1 P:x -0.665 0.67 1 C 3.65% 1 P:x -0.665 0.67 4 C 3.49% 2 S -9.897 2.00 8 C 3.49% 2 S -9.897 2.00 6 C 2.89% 2 S -9.897 2.00 5 C 2.89% 2 S -9.897 2.00 2 C 2.79% 2 S -9.897 2.00 4 C 2.79% 2 S -9.897 2.00 1 C 2.73% 2 S -9.897 2.00 9 C 2.73% 2 S -9.897 2.00 7 C 2.62% 1 S -3.310 1.00 17 H 2.62% 1 S -3.310 1.00 15 H 2.23% 1 P:x -0.665 0.67 7 C 2.23% 1 P:x -0.665 0.67 9 C 2.07% 1 P:x -0.665 0.67 5 C 2.07% 1 P:x -0.665 0.67 2 C 1.87% 1 S -3.310 1.00 12 H 1.87% 1 S -3.310 1.00 20 H 1.78% 1 S -3.310 1.00 18 H 1.78% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 19 H 1.77% 1 S -3.310 1.00 16 H -10.806 2.00 20 A 7.66% 1 P:y -0.665 0.67 7 C 7.66% 1 P:y -0.665 0.67 9 C 5.97% 1 P:y -0.665 0.67 10 C 5.97% 1 P:y -0.665 0.67 3 C 5.40% 1 P:y -0.665 0.67 6 C 5.40% 1 P:y -0.665 0.67 8 C 5.28% 1 S -3.310 1.00 18 H 5.28% 1 S -3.310 1.00 14 H 4.65% 1 P:x -0.665 0.67 2 C 4.65% 1 P:x -0.665 0.67 5 C 3.82% 1 S -3.310 1.00 15 H 3.82% 1 S -3.310 1.00 17 H 3.28% 1 P:x -0.665 0.67 8 C 3.28% 1 P:x -0.665 0.67 6 C 3.24% 1 S -3.310 1.00 20 H 3.24% 1 S -3.310 1.00 12 H 2.42% 1 P:x -0.665 0.67 4 C 2.42% 1 P:x -0.665 0.67 1 C 1.59% 1 S -3.310 1.00 11 H 1.59% 1 S -3.310 1.00 13 H 1.45% 1 P:y -0.665 0.67 1 C 1.45% 1 P:y -0.665 0.67 4 C 1.27% 2 S -9.897 2.00 8 C 1.27% 2 S -9.897 2.00 6 C 1.24% 1 P:x -0.665 0.67 10 C 1.24% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 4 C 1.03% 2 S -9.897 2.00 1 C -10.355 2.00 21 A 10.52% 1 P:y -0.665 0.67 8 C 10.52% 1 P:y -0.665 0.67 6 C 4.72% 1 S -3.310 1.00 19 H 4.72% 1 S -3.310 1.00 16 H 4.70% 1 P:y -0.665 0.67 9 C 4.70% 1 P:y -0.665 0.67 7 C 4.41% 1 P:x -0.665 0.67 1 C 4.41% 1 P:x -0.665 0.67 4 C 4.31% 1 S -3.310 1.00 17 H 4.31% 1 S -3.310 1.00 15 H 4.27% 1 P:x -0.665 0.67 9 C 4.27% 1 P:x -0.665 0.67 7 C 4.03% 1 P:x -0.665 0.67 3 C 4.03% 1 P:x -0.665 0.67 10 C 2.67% 1 P:y -0.665 0.67 5 C 2.67% 1 P:y -0.665 0.67 2 C 2.19% 1 S -3.310 1.00 12 H 2.19% 1 S -3.310 1.00 20 H 1.83% 2 S -9.897 2.00 2 C 1.83% 2 S -9.897 2.00 5 C 1.44% 1 P:y -0.665 0.67 3 C 1.44% 1 P:y -0.665 0.67 10 C 1.01% 1 S -3.310 1.00 18 H 1.01% 1 S -3.310 1.00 14 H -9.706 2.00 22 A 8.00% 1 S -3.310 1.00 13 H 8.00% 1 S -3.310 1.00 11 H 7.14% 1 P:x -0.665 0.67 5 C 7.14% 1 P:x -0.665 0.67 2 C 7.01% 1 S -3.310 1.00 20 H 7.01% 1 S -3.310 1.00 12 H 5.34% 1 P:y -0.665 0.67 10 C 5.34% 1 P:y -0.665 0.67 3 C 4.46% 1 P:x -0.665 0.67 9 C 4.46% 1 P:x -0.665 0.67 7 C 4.07% 2 S -9.897 2.00 1 C 4.07% 2 S -9.897 2.00 4 C 2.76% 1 P:x -0.665 0.67 10 C 2.76% 1 P:x -0.665 0.67 3 C 2.42% 1 S -3.310 1.00 19 H 2.42% 1 S -3.310 1.00 16 H 2.24% 1 P:x -0.665 0.67 8 C 2.24% 1 P:x -0.665 0.67 6 C 2.05% 2 S -9.897 2.00 10 C 2.05% 2 S -9.897 2.00 3 C 1.66% 2 S -9.897 2.00 5 C 1.66% 2 S -9.897 2.00 2 C -9.292 2.00 23 A 10.30% 1 P:y -0.665 0.67 9 C 10.30% 1 P:y -0.665 0.67 7 C 10.02% 1 P:y -0.665 0.67 4 C 10.02% 1 P:y -0.665 0.67 1 C 9.61% 1 P:y -0.665 0.67 2 C 9.61% 1 P:y -0.665 0.67 5 C 7.12% 1 S -3.310 1.00 18 H 7.12% 1 S -3.310 1.00 14 H 5.79% 1 P:x -0.665 0.67 6 C 5.79% 1 P:x -0.665 0.67 8 C 2.27% 1 P:x -0.665 0.67 3 C 2.27% 1 P:x -0.665 0.67 10 C 2.19% 1 S -3.310 1.00 13 H 2.19% 1 S -3.310 1.00 11 H -9.271 2.00 24 A 16.24% 1 P:x -0.665 0.67 9 C 16.24% 1 P:x -0.665 0.67 7 C 10.28% 1 S -3.310 1.00 16 H 10.28% 1 S -3.310 1.00 19 H 6.89% 1 P:y -0.665 0.67 6 C 6.89% 1 P:y -0.665 0.67 8 C 3.56% 1 P:x -0.665 0.67 8 C 3.56% 1 P:x -0.665 0.67 6 C 3.16% 1 P:x -0.665 0.67 2 C 3.16% 1 P:x -0.665 0.67 5 C 3.03% 1 S -3.310 1.00 17 H 3.03% 1 S -3.310 1.00 15 H 1.92% 1 P:y -0.665 0.67 7 C 1.92% 1 P:y -0.665 0.67 9 C 1.90% 1 S -3.310 1.00 11 H 1.90% 1 S -3.310 1.00 13 H -8.727 2.00 25 A 17.05% 1 P:y -0.665 0.67 10 C 17.05% 1 P:y -0.665 0.67 3 C 11.08% 1 P:x -0.665 0.67 2 C 11.08% 1 P:x -0.665 0.67 5 C 9.03% 1 S -3.310 1.00 20 H 9.03% 1 S -3.310 1.00 12 H 6.64% 1 S -3.310 1.00 11 H 6.64% 1 S -3.310 1.00 13 H 1.70% 1 P:y -0.665 0.67 2 C 1.70% 1 P:y -0.665 0.67 5 C 1.33% 1 P:x -0.665 0.67 1 C 1.33% 1 P:x -0.665 0.67 4 C -8.106 2.00 26 A 10.05% 1 P:x -0.665 0.67 9 C 10.05% 1 P:x -0.665 0.67 7 C 8.40% 1 P:x -0.665 0.67 10 C 8.40% 1 P:x -0.665 0.67 3 C 7.66% 1 P:x -0.665 0.67 8 C 7.66% 1 P:x -0.665 0.67 6 C 7.08% 1 P:x -0.665 0.67 4 C 7.08% 1 P:x -0.665 0.67 1 C 3.61% 1 P:x -0.665 0.67 5 C 3.61% 1 P:x -0.665 0.67 2 C 3.36% 1 S -3.310 1.00 16 H 3.36% 1 S -3.310 1.00 19 H 2.61% 1 S -3.310 1.00 17 H 2.61% 1 S -3.310 1.00 15 H 2.42% 1 P:y -0.665 0.67 5 C 2.42% 1 P:y -0.665 0.67 2 C 2.09% 1 P:y -0.665 0.67 8 C 2.09% 1 P:y -0.665 0.67 6 C 1.41% 1 P:y -0.665 0.67 4 C 1.41% 1 P:y -0.665 0.67 1 C -8.088 2.00 27 A 12.66% 1 P:y -0.665 0.67 7 C 12.66% 1 P:y -0.665 0.67 9 C 9.46% 1 S -3.310 1.00 14 H 9.46% 1 S -3.310 1.00 18 H 5.24% 1 S -3.310 1.00 15 H 5.24% 1 S -3.310 1.00 17 H 4.14% 1 P:y -0.665 0.67 6 C 4.14% 1 P:y -0.665 0.67 8 C 3.66% 1 P:y -0.665 0.67 10 C 3.66% 1 P:y -0.665 0.67 3 C 3.11% 1 P:x -0.665 0.67 6 C 3.11% 1 P:x -0.665 0.67 8 C 2.98% 1 S -3.310 1.00 12 H 2.98% 1 S -3.310 1.00 20 H 2.49% 1 S -3.310 1.00 19 H 2.49% 1 S -3.310 1.00 16 H 1.58% 1 P:x -0.665 0.67 2 C 1.58% 1 P:x -0.665 0.67 5 C 1.37% 1 P:y -0.665 0.67 2 C 1.37% 1 P:y -0.665 0.67 5 C -7.369 2.00 28 A 17.36% 1 P:z -0.665 0.67 1 C 17.36% 1 P:z -0.665 0.67 4 C 13.31% 1 P:z -0.665 0.67 10 C 13.31% 1 P:z -0.665 0.67 3 C 13.27% 1 P:z -0.665 0.67 2 C 13.27% 1 P:z -0.665 0.67 5 C 4.81% 1 P:z -0.665 0.67 8 C 4.81% 1 P:z -0.665 0.67 6 C 1.25% 1 P:z -0.665 0.67 9 C 1.25% 1 P:z -0.665 0.67 7 C -7.202 2.00 29 A 9.06% 1 P:y -0.665 0.67 6 C 9.06% 1 P:y -0.665 0.67 8 C 8.02% 1 S -3.310 1.00 15 H 8.02% 1 S -3.310 1.00 17 H 7.10% 1 P:y -0.665 0.67 9 C 7.10% 1 P:y -0.665 0.67 7 C 6.11% 1 S -3.310 1.00 18 H 6.11% 1 S -3.310 1.00 14 H 5.08% 1 S -3.310 1.00 16 H 5.08% 1 S -3.310 1.00 19 H 4.95% 1 P:x -0.665 0.67 4 C 4.95% 1 P:x -0.665 0.67 1 C 3.57% 1 P:y -0.665 0.67 4 C 3.57% 1 P:y -0.665 0.67 1 C 2.62% 1 P:y -0.665 0.67 5 C 2.62% 1 P:y -0.665 0.67 2 C 1.00% 1 P:x -0.665 0.67 6 C 1.00% 1 P:x -0.665 0.67 8 C -6.721 2.00 30 A 10.90% 1 P:x -0.665 0.67 3 C 10.90% 1 P:x -0.665 0.67 10 C 10.23% 1 P:x -0.665 0.67 4 C 10.23% 1 P:x -0.665 0.67 1 C 7.35% 1 P:x -0.665 0.67 5 C 7.35% 1 P:x -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 8 C 6.25% 1 P:x -0.665 0.67 6 C 5.39% 1 S -3.310 1.00 13 H 5.39% 1 S -3.310 1.00 11 H 2.68% 1 P:x -0.665 0.67 7 C 2.68% 1 P:x -0.665 0.67 9 C 2.58% 1 P:y -0.665 0.67 8 C 2.58% 1 P:y -0.665 0.67 6 C 2.41% 1 S -3.310 1.00 16 H 2.41% 1 S -3.310 1.00 19 H -6.585 2.00 31 A 11.47% 1 P:y -0.665 0.67 1 C 11.47% 1 P:y -0.665 0.67 4 C 10.44% 1 P:y -0.665 0.67 5 C 10.44% 1 P:y -0.665 0.67 2 C 7.57% 1 S -3.310 1.00 12 H 7.57% 1 S -3.310 1.00 20 H 6.41% 1 P:y -0.665 0.67 3 C 6.41% 1 P:y -0.665 0.67 10 C 3.60% 1 S -3.310 1.00 13 H 3.60% 1 S -3.310 1.00 11 H 3.39% 1 S -3.310 1.00 17 H 3.39% 1 S -3.310 1.00 15 H 2.74% 1 P:y -0.665 0.67 8 C 2.74% 1 P:y -0.665 0.67 6 C 1.46% 1 P:y -0.665 0.67 9 C 1.46% 1 P:y -0.665 0.67 7 C 1.20% 1 S -3.310 1.00 18 H 1.20% 1 S -3.310 1.00 14 H -5.934 2.00 32 A 18.81% 1 P:z -0.665 0.67 6 C 18.81% 1 P:z -0.665 0.67 8 C 17.27% 1 P:z -0.665 0.67 4 C 17.27% 1 P:z -0.665 0.67 1 C 8.99% 1 P:z -0.665 0.67 7 C 8.99% 1 P:z -0.665 0.67 9 C 2.53% 1 P:z -0.665 0.67 5 C 2.53% 1 P:z -0.665 0.67 2 C 2.39% 1 P:z -0.665 0.67 3 C 2.39% 1 P:z -0.665 0.67 10 C -4.654 2.00 33 A 20.99% 1 P:z -0.665 0.67 9 C 20.99% 1 P:z -0.665 0.67 7 C 20.78% 1 P:z -0.665 0.67 8 C 20.78% 1 P:z -0.665 0.67 6 C 4.19% 1 P:z -0.665 0.67 3 C 4.19% 1 P:z -0.665 0.67 10 C 4.03% 1 P:z -0.665 0.67 2 C 4.03% 1 P:z -0.665 0.67 5 C -4.338 2.00 34 A 25.44% 1 P:z -0.665 0.67 10 C 25.44% 1 P:z -0.665 0.67 3 C 24.54% 1 P:z -0.665 0.67 5 C 24.54% 1 P:z -0.665 0.67 2 C -3.325 2.00 35 A 18.97% 1 P:z -0.665 0.67 9 C 18.97% 1 P:z -0.665 0.67 7 C 15.06% 1 P:z -0.665 0.67 4 C 15.06% 1 P:z -0.665 0.67 1 C 5.68% 1 P:z -0.665 0.67 5 C 5.68% 1 P:z -0.665 0.67 2 C 5.56% 1 P:z -0.665 0.67 8 C 5.56% 1 P:z -0.665 0.67 6 C 4.74% 1 P:z -0.665 0.67 10 C 4.74% 1 P:z -0.665 0.67 3 C 0.149 0.00 36 A 18.39% 1 P:z -0.665 0.67 9 C 18.39% 1 P:z -0.665 0.67 7 C 15.49% 1 P:z -0.665 0.67 4 C 15.49% 1 P:z -0.665 0.67 1 C 6.32% 1 P:z -0.665 0.67 2 C 6.32% 1 P:z -0.665 0.67 5 C 5.48% 1 P:z -0.665 0.67 8 C 5.48% 1 P:z -0.665 0.67 6 C 4.32% 1 P:z -0.665 0.67 10 C 4.32% 1 P:z -0.665 0.67 3 C 1.419 0.00 37 A 26.30% 1 P:z -0.665 0.67 10 C 26.30% 1 P:z -0.665 0.67 3 C 23.59% 1 P:z -0.665 0.67 2 C 23.59% 1 P:z -0.665 0.67 5 C 1.816 0.00 38 A 20.53% 1 P:z -0.665 0.67 7 C 20.53% 1 P:z -0.665 0.67 9 C 20.45% 1 P:z -0.665 0.67 8 C 20.45% 1 P:z -0.665 0.67 6 C 4.69% 1 P:z -0.665 0.67 3 C 4.69% 1 P:z -0.665 0.67 10 C 4.30% 1 P:z -0.665 0.67 2 C 4.30% 1 P:z -0.665 0.67 5 C 3.570 0.00 39 A 18.92% 1 P:z -0.665 0.67 6 C 18.92% 1 P:z -0.665 0.67 8 C 17.05% 1 P:z -0.665 0.67 4 C 17.05% 1 P:z -0.665 0.67 1 C 9.35% 1 P:z -0.665 0.67 7 C 9.35% 1 P:z -0.665 0.67 9 C 2.78% 1 P:z -0.665 0.67 5 C 2.78% 1 P:z -0.665 0.67 2 C 1.88% 1 P:z -0.665 0.67 3 C 1.88% 1 P:z -0.665 0.67 10 C =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72341394 2) C 14.73689434 3) C 14.73768575 4) C 14.72341394 5) C 14.73689435 6) H 1.14697755 7) H 1.14800363 8) H 1.14697755 9) C 14.73613872 10) C 14.75133308 11) H 1.14954538 12) H 1.15324363 13) H 1.14884308 14) C 14.73613870 15) H 1.15324363 16) C 14.75133309 17) H 1.14954538 18) H 1.14884309 19) C 14.73768575 20) H 1.14800363 ======================== No memory problems found ======================== Maximum number of active allocate calls: 883 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 101.63 System= 1.58 Elapsed= 107.93 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.06 0.00 0.01 1 INIT ................ 0.01 0.01 0.00 0.12 0.07 0.07 1 GEOMET ................ 0.05 0.05 0.29 18.38 0.39 0.36 1 FRAGM ................ 0.08 0.08 0.01 0.87 0.11 0.10 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.01 0.00 0.12 0.02 0.02 1 MAINSY ................ 0.04 0.04 0.01 0.43 0.06 0.05 1 SYMFIT ................ 0.06 0.06 0.00 0.19 0.07 0.06 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.01 0.01 0.00 0.00 0.02 0.02 1 FITINT ................ 5.88 5.78 0.01 0.43 6.01 5.57 1 CLSMAT ................ 0.02 0.02 0.00 0.06 0.02 0.02 1 ORTHON ................ 0.05 0.05 0.00 0.00 0.05 0.05 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 GENPT ................ 2.55 2.51 0.27 17.26 2.94 2.72 1 PTBAS ................ 0.55 0.55 0.01 0.37 0.58 0.54 11 FOCKY ................ 6.03 65.29 0.02 15.22 6.38 65.00 11 FOCKTR ................ 0.00 0.03 0.00 0.00 0.00 0.03 11 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 11 SDIIS ................ 0.00 0.05 0.00 0.12 0.01 0.08 11 EMERGE ................ 0.03 0.29 0.00 0.19 0.03 0.28 1 COREPS ................ 6.19 6.09 0.01 0.87 6.41 5.94 1 TOTEN ................ 19.06 18.75 0.65 41.15 20.08 18.61 1 POPAN ................ 0.01 0.01 0.00 0.06 0.01 0.01 1 DEBYE ................ 0.04 0.04 0.00 0.00 0.04 0.04 1 INPUTE ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORE ................ 0.00 0.00 0.00 0.00 0.00 0.00 2 METS ................ 0.00 0.00 0.00 0.00 0.00 0.01 1 CETS ................ 0.01 0.01 0.00 0.06 0.01 0.01 1 ELNRGY ................ 0.20 0.20 0.05 3.34 0.25 0.24 1 POPUL ................ 0.03 0.03 0.01 0.56 0.07 0.07 1 QMPOT ................ 0.01 0.01 0.00 0.00 0.01 0.01 1 EXIT PROCEDURE ......... 0.02 0.02 0.00 0.12 0.10 0.09 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.2% of 80432 *4k bytes Output: 1.9% of 16345 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 273675 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <03:00:53> ADF 2007.01 RunTime: Oct30-2007 03:00:53 <03:00:53> Hydrogen (SZ) <03:00:54> RunType : CREATE <03:00:54> Net Charge: 0 (Nuclei minus Electrons) <03:00:54> Symmetry : ATOM <03:00:54> >>>> CORORT <03:00:54> >>>> FITINT <03:00:54> >>>> CLSMAT <03:00:54> >>>> ORTHON <03:00:54> >>>> GENPT <03:00:54> Acc.Num.Int.= 10.000 <03:00:54> Block Length= 34 <03:00:54> >>>> PTBAS <03:00:54> >>>> CYCLE <03:00:54> 1 <03:00:54> 2 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:54> SCF converged <03:00:54> 3 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:54> Solutions with partially occupied orbitals may not be <03:00:54> lowest in energy. You might consider lowering the <03:00:54> symmetry in the input and explicitly specifying integer <03:00:54> occupations. In that case always check that you obtain <03:00:54> an aufbau solution. <03:00:54> >>>> COREPS <03:00:54> >>>> POPAN <03:00:54> >>>> DEBYE <03:00:54> NORMAL TERMINATION <03:00:54> END <03:00:55> ADF 2007.01 RunTime: Oct30-2007 03:00:55 <03:00:55> Carbon (SZ) <03:00:55> RunType : CREATE <03:00:55> Net Charge: 0 (Nuclei minus Electrons) <03:00:55> Symmetry : ATOM <03:00:55> >>>> CORORT <03:00:55> >>>> FITINT <03:00:55> >>>> CLSMAT <03:00:55> >>>> ORTHON <03:00:55> >>>> GENPT <03:00:55> Acc.Num.Int.= 10.000 <03:00:55> Block Length= 48 <03:00:55> >>>> PTBAS <03:00:55> >>>> CYCLE <03:00:55> 1 <03:00:55> 2 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:55> SCF converged <03:00:55> 3 ErrMat 0.00000000 MaxEl 0.00000000 <03:00:55> Solutions with partially occupied orbitals may not be <03:00:55> lowest in energy. You might consider lowering the <03:00:55> symmetry in the input and explicitly specifying integer <03:00:55> occupations. In that case always check that you obtain <03:00:55> an aufbau solution. <03:00:55> >>>> COREPS <03:00:55> >>>> POPAN <03:00:56> >>>> DEBYE <03:00:56> NORMAL TERMINATION <03:00:56> END <03:00:56> ADF 2007.01 RunTime: Oct30-2007 03:00:56 <03:00:56> 1,4-divinyl-benzene, SZ, BLYP, nosym <03:00:56> RunType : SINGLE POINT <03:00:57> Net Charge: 0 (Nuclei minus Electrons) <03:00:57> Symmetry : NOSYM <03:00:57> >>>> FRAGM <03:00:57> >>>> CORORT <03:00:57> >>>> FITINT <03:01:03> >>>> CLSMAT <03:01:03> >>>> ORTHON <03:01:03> >>>> GENPT <03:01:03> Acc.Num.Int.= 4.000 <03:01:05> Block Length= 128 <03:01:06> >>>> PTBAS <03:01:06> >>>> CYCLE <03:01:09> 1 <03:01:16> 2 ErrMat 0.12986351 MaxEl -0.03422367 <03:01:23> 3 ErrMat 0.07273735 MaxEl 0.01521982 <03:01:29> 4 ErrMat 0.05838854 MaxEl -0.02640369 <03:01:36> 5 ErrMat 0.02967364 MaxEl -0.00642565 <03:01:43> 6 ErrMat 0.00378822 MaxEl -0.00088617 <03:01:49> 7 ErrMat 0.00027062 MaxEl 0.00008278 <03:01:56> 8 ErrMat 0.00010644 MaxEl 0.00003609 <03:02:03> 9 ErrMat 0.00002982 MaxEl -0.00000876 <03:02:09> 10 ErrMat 0.00000225 MaxEl -0.00000064 <03:02:10> SCF converged <03:02:17> 11 ErrMat 0.00000071 MaxEl 0.00000024 <03:02:17> >>>> COREPS <03:02:23> >>>> TOTEN <03:02:43> >>>> POPAN <03:02:43> >>>> DEBYE <03:02:44> >>>> AMETS <03:02:44> Bond Energy LDA -5.63065043 a.u. <03:02:44> Bond Energy LDA -153.21779393 eV <03:02:44> + GGA-X -4.80722182 a.u. <03:02:44> + GGA-X -130.81116132 eV <03:02:44> + GGA-XC -5.16295009 a.u. <03:02:44> + GGA-XC -140.49102026 eV <03:02:44> >>>> POPUL <03:02:44> NORMAL TERMINATION <03:02:44> END cclib-1.1/data/ADF/basicADF2007.01/mo_sp.adfout0000664000175000017500000040762712106006175020333 0ustar noelnoel00000000000000 (INPUT FILE) Create Mo file=/usr/local/adf2007.01/atomicdata/TZP/Mo.4p XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 15:46:18 Molybdenum (TZP, 4p frozen) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/TZP/Mo.4p Molybdenum (TZP, 4p frozen) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 5 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Mo) ============== Valence Basis Sets: 15 ----------------------- 1 S 29.450000 2 S 15.950000 3 S 8.900000 4 S 4.600000 2 P 18.010000 3 P 8.220000 4 P 3.550000 3 D 9.950000 4 D 1.050000 4 D 2.050000 4 D 3.700000 5 S 0.850000 5 S 1.350000 5 S 2.150000 5 P 1.360000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 58.900000 2 S 57.710000 3 S 51.780000 4 S 45.140000 5 S 38.920000 5 S 27.820000 6 S 23.900000 6 S 17.550000 7 S 15.060000 7 S 11.300000 7 S 8.480000 8 S 7.290000 8 S 5.560000 8 S 4.250000 9 S 3.660000 9 S 2.830000 9 S 2.190000 9 S 1.700000 2 P 47.460000 3 P 35.510000 4 P 26.480000 5 P 19.870000 6 P 15.030000 7 P 11.480000 7 P 7.690000 8 P 5.920000 8 P 4.060000 9 P 3.150000 9 P 2.210000 3 D 40.200000 4 D 30.350000 5 D 23.020000 6 D 17.590000 7 D 13.550000 7 D 9.160000 8 D 7.110000 8 D 4.920000 9 D 3.850000 9 D 2.720000 4 F 28.760000 5 F 19.180000 6 F 13.030000 7 F 9.010000 7 F 5.480000 8 F 3.840000 8 F 2.410000 5 G 21.500000 5 G 12.130000 6 G 8.320000 6 G 4.920000 7 G 3.430000 7 G 2.100000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Mo 1 --------------------------------------------------------------------------- Core 0 0 0 0 29.450 1 Core 0 0 0 1 15.950 2 Core 0 0 0 2 8.900 3 Core 0 0 0 3 4.600 4 Core 1 0 0 0 18.010 5 Core 0 1 0 0 18.010 6 Core 0 0 1 0 18.010 7 Core 1 0 0 1 8.220 8 Core 0 1 0 1 8.220 9 Core 0 0 1 1 8.220 10 Core 1 0 0 2 3.550 11 Core 0 1 0 2 3.550 12 Core 0 0 1 2 3.550 13 Core 2 0 0 0 9.950 14 Core 1 1 0 0 9.950 15 Core 1 0 1 0 9.950 16 Core 0 2 0 0 9.950 17 Core 0 1 1 0 9.950 18 Core 0 0 2 0 9.950 19 2 0 0 1 1.050 20 1 1 0 1 1.050 21 1 0 1 1 1.050 22 0 2 0 1 1.050 23 0 1 1 1 1.050 24 0 0 2 1 1.050 25 2 0 0 1 2.050 26 1 1 0 1 2.050 27 1 0 1 1 2.050 28 0 2 0 1 2.050 29 0 1 1 1 2.050 30 0 0 2 1 2.050 31 2 0 0 1 3.700 32 1 1 0 1 3.700 33 1 0 1 1 3.700 34 0 2 0 1 3.700 35 0 1 1 1 3.700 36 0 0 2 1 3.700 37 0 0 0 4 0.850 38 0 0 0 4 1.350 39 0 0 0 4 2.150 40 1 0 0 3 1.360 41 0 1 0 3 1.360 42 0 0 1 3 1.360 43 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Mo 1 --------------------------------------------------------------------------- Core 0 0 0 0 29.450 1 Core 0 0 0 1 15.950 2 Core 0 0 0 2 8.900 3 Core 0 0 0 3 4.600 4 Core 1 0 0 0 18.010 5 Core 0 1 0 0 18.010 6 Core 0 0 1 0 18.010 7 Core 1 0 0 1 8.220 8 Core 0 1 0 1 8.220 9 Core 0 0 1 1 8.220 10 Core 1 0 0 2 3.550 11 Core 0 1 0 2 3.550 12 Core 0 0 1 2 3.550 13 Core 2 0 0 0 9.950 14 Core 1 1 0 0 9.950 15 Core 1 0 1 0 9.950 16 Core 0 2 0 0 9.950 17 Core 0 1 1 0 9.950 18 Core 0 0 2 0 9.950 19 2 0 0 1 1.050 20 1 1 0 1 1.050 21 1 0 1 1 1.050 22 0 2 0 1 1.050 23 0 1 1 1 1.050 24 0 0 2 1 1.050 25 2 0 0 1 2.050 26 1 1 0 1 2.050 27 1 0 1 1 2.050 28 0 2 0 1 2.050 29 0 1 1 1 2.050 30 0 0 2 1 2.050 31 2 0 0 1 3.700 32 1 1 0 1 3.700 33 1 0 1 1 3.700 34 0 2 0 1 3.700 35 0 1 1 1 3.700 36 0 0 2 1 3.700 37 0 0 0 4 0.850 38 0 0 0 4 1.350 39 0 0 0 4 2.150 40 1 0 0 3 1.360 41 0 1 0 3 1.360 42 0 0 1 3 1.360 43 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 946 946 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 77 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 77 Sum of Weights 114259.875357 Total nr. of points: 77 Nr. of blocks: 1 Block length: 77 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 35.99999999668591 Relative Error: -9.206E-11 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...3 ( 1.00 5.5581) ( 0.00 9.5641) ( 0.00 27.1570) P :1...1 ( 0.00 11.2481) D :1...3 ( 5.00 8.7883) ( 0.00 21.4950) ( 0.00 65.1935) CYCLE 2 d-Pmat mean: 0.50E+00 imax= 38: -0.25E+01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.9493) ( 0.00 -0.2087) P :1...1 ( 0.00 -0.4360) D :1...2 ( 5.00 -1.7270) ( 0.00 -0.2694) CYCLE 3 d-Pmat mean: 0.25E-01 imax= 40: -0.19E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.8143) ( 0.00 -0.1591) P :1...1 ( 0.00 -0.3779) D :1...2 ( 5.00 -1.4672) ( 0.00 -0.1967) CYCLE 4 d-Pmat mean: 0.77E-01 imax= 40: -0.81E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.3699) ( 0.00 0.0139) P :1...1 ( 0.00 -0.1474) D :1...2 ( 5.00 -0.6569) ( 0.00 0.0356) CYCLE 5 d-Pmat mean: 0.11E+00 imax= 40: -0.60E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1772) ( 0.00 -0.0149) P :1...1 ( 0.00 -0.0238) D :1...2 ( 5.00 -0.0784) ( 0.00 0.1222) CYCLE 6 d-Pmat mean: 0.76E-01 imax= 38: -0.53E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1630) ( 0.00 0.0157) P :1...1 ( 0.00 -0.0281) D :1...2 ( 5.00 -0.1804) ( 0.00 0.1370) CYCLE 7 d-Pmat mean: 0.56E-02 imax= 39: 0.27E-01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1418) ( 0.00 0.0317) P :1...1 ( 0.00 -0.0088) D :1...2 ( 5.00 -0.1436) ( 0.00 0.1618) CYCLE 8 d-Pmat mean: 0.60E-03 imax= 39: -0.27E-02 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1399) ( 0.00 0.0325) P :1...1 ( 0.00 -0.0073) D :1...2 ( 5.00 -0.1408) ( 0.00 0.1628) CYCLE 9 d-Pmat mean: 0.58E-04 imax= 39: -0.49E-03 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1399) ( 0.00 0.0325) P :1...1 ( 0.00 -0.0073) D :1...2 ( 5.00 -0.1409) ( 0.00 0.1627) CYCLE 10 d-Pmat mean: 0.13E-05 imax= 40: -0.38E-05 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1399) ( 0.00 0.0325) P :1...1 ( 0.00 -0.0073) D :1...2 ( 5.00 -0.1409) ( 0.00 0.1627) CYCLE 11 d-Pmat mean: 0.22E-07 imax= 39: -0.90E-07 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1399) ( 0.00 0.0325) P :1...1 ( 0.00 -0.0073) D :1...2 ( 5.00 -0.1409) ( 0.00 0.1627) CYCLE 12 d-Pmat mean: 0.17E-09 imax= 40: 0.50E-09 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1399) ( 0.00 0.0325) P :1...1 ( 0.00 -0.0073) D :1...2 ( 5.00 -0.1409) ( 0.00 0.1627) SCF CONVERGED CYCLE 13 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.13988180086085E+00 -3.806 -5.44E-11 2 0.000 0.32489508930966E-01 0.884 3 0.000 0.44569511956692E+00 12.128 P 1 0.000 -0.72963506865050E-02 -0.199 D 1 5.000 -0.14086889904662E+00 -3.833 2.05E-11 2 0.000 0.16269538331713E+00 4.427 3 0.000 0.13894850892934E+01 37.810 Partially Occupied: 1 S -0.13988180086085E+00 1 D -0.14086889904662E+00 LUMO : 1 P -0.72963506865050E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- D 1 5.00 -0.14086889904662E+00 -3.8332 S 1 1.00 -0.13988180086085E+00 -3.8064 P 1 0.00 -0.72963506865050E-02 -0.1985 S 2 0.00 0.32489508930966E-01 0.8841 D 2 0.00 0.16269538331713E+00 4.4272 S 3 0.00 0.44569511956692E+00 12.1280 D 3 0.00 0.13894850892934E+01 37.8098 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Mo 1S 1 -0.71024727810621E+03 -19326.812 2S 1 -0.98570675962140E+02 -2682.245 3S 1 -0.16659854112708E+02 -453.338 4S 1 -0.22238590106822E+01 -60.514 2P 1 -0.90832625537693E+02 -2471.682 3P 1 -0.13726684523923E+02 -373.522 4P 1 -0.13893681052804E+01 -37.807 3D 1 -0.82331625006028E+01 -224.036 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Mo 0.0000 1.0000 0.0000 5.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Mo -0.0002 -0.0003 0.0015 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.0227 0.0227 0.0151 0.0227 0.0151 0.0877 0.1316 0.1316 0.0877 0.1316 0.0877 0.3370 0.5055 0.5055 0.3370 0.5055 0.3370 0.2268 0.3402 0.3402 0.2268 0.3402 0.2268 0.1088 0.5531 0.3145 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) Mo 3.81065634 ======================== No memory problems found ======================== Maximum number of active allocate calls: 365 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.77 System= 0.32 Elapsed= 1.54 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.13 0.00 0.00 0.00 0.44 1 INIT ................ 0.01 1.01 0.00 0.92 0.15 9.74 1 GEOMET ................ 0.05 6.31 0.29 90.18 0.37 24.25 1 INPUTA ................ 0.01 1.13 0.00 0.00 0.01 0.55 1 MAINSY ................ 0.05 6.56 0.00 0.92 0.08 4.96 1 SYMFIT ................ 0.00 0.25 0.00 0.00 0.00 0.08 1 CORORT ................ 0.00 0.25 0.00 0.00 0.02 1.59 1 SYMORB ................ 0.01 1.01 0.00 0.00 0.03 1.67 1 FITINT ................ 0.04 5.30 0.00 0.00 0.05 3.26 1 CLSMAT ................ 0.00 0.25 0.00 0.00 0.00 0.26 1 ORTHON ................ 0.00 0.63 0.00 0.31 0.01 0.58 1 ETALOW ................ 0.00 0.63 0.00 0.00 0.00 0.32 1 GENPT ................ 0.04 5.17 0.00 0.00 0.05 3.17 1 PTBAS ................ 0.01 1.39 0.00 0.00 0.01 0.82 13 FOCKY ................ 0.03 42.24 0.00 3.37 0.03 25.92 13 FOCKTR ................ 0.00 2.65 0.00 0.00 0.00 1.46 13 FOCKNM ................ 0.00 0.13 0.00 0.00 0.00 0.05 13 SDIIS ................ 0.00 1.89 0.00 0.31 0.00 2.80 13 EMERGE ................ 0.01 14.00 0.00 1.53 0.01 8.09 1 COREPS ................ 0.03 4.16 0.00 0.61 0.04 2.64 1 POPAN ................ 0.01 1.39 0.00 0.61 0.01 0.97 1 DEBYE ................ 0.00 0.50 0.00 0.00 0.01 0.47 1 QMPOT ................ 0.02 2.27 0.00 0.61 0.02 1.30 1 EXIT PROCEDURE ......... 0.01 0.76 0.00 0.61 0.07 4.61 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 1.4% of 4424 *4k bytes Output: 8.1% of 2131 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 17685 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <15:46:18> ADF 2007.01 RunTime: Oct29-2007 15:46:18 <15:46:18> Molybdenum (TZP, 4p frozen) <15:46:18> RunType : CREATE <15:46:18> Net Charge: 0 (Nuclei minus Electrons) <15:46:18> Symmetry : ATOM <15:46:18> >>>> CORORT <15:46:18> >>>> FITINT <15:46:18> >>>> CLSMAT <15:46:18> >>>> ORTHON <15:46:18> >>>> GENPT <15:46:18> Acc.Num.Int.= 10.000 <15:46:18> Block Length= 77 <15:46:18> >>>> PTBAS <15:46:18> >>>> CYCLE <15:46:18> 1 <15:46:18> 2 ErrMat 0.52217856 MaxEl 0.16684972 <15:46:18> 3 ErrMat 1.50806492 MaxEl -0.48542646 <15:46:18> 4 ErrMat 1.36150386 MaxEl -0.43126946 <15:46:19> 5 ErrMat 0.81475193 MaxEl -0.23712783 <15:46:19> 6 ErrMat 0.48673273 MaxEl -0.20815438 <15:46:19> 7 ErrMat 0.07712478 MaxEl 0.02912992 <15:46:19> 8 ErrMat 0.00295148 MaxEl -0.00163801 <15:46:19> 9 ErrMat 0.00051365 MaxEl 0.00016197 <15:46:19> 10 ErrMat 0.00001778 MaxEl 0.00000689 <15:46:19> 11 ErrMat 0.00000021 MaxEl 0.00000008 <15:46:19> 12 ErrMat 0.00000000 MaxEl 0.00000000 <15:46:19> SCF converged <15:46:19> 13 ErrMat 0.00000000 MaxEl 0.00000000 <15:46:19> Solutions with partially occupied orbitals may not be <15:46:19> lowest in energy. You might consider lowering the <15:46:19> symmetry in the input and explicitly specifying integer <15:46:19> occupations. In that case always check that you obtain <15:46:19> an aufbau solution. <15:46:19> >>>> COREPS <15:46:19> >>>> POPAN <15:46:19> >>>> DEBYE <15:46:19> NORMAL TERMINATION <15:46:19> END (INPUT FILE) title Mo, triple zeta, large frozen core charge 0 0 atoms Mo 0 0 0 end XC GGA Blyp end PRINT Smat EPRINT SCF Eigvec End Fragments Mo t21.Mo End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct29-2007 15:46:20 Mo, triple zeta, large frozen core =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- Mo: file : t21.Mo jobid: ADF 2007.01 RunTime: Oct29-2007 15:46:18 title: Molybdenum (TZP, 4p frozen) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Single Atom *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 Mo 0.0000 0.0000 0.0000 42.00 6.00 97.9054 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 Mo 1 Mo 0.0000 0.0000 0.0000 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 6 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 21 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === S === Nr. of SFOs : 3 Cartesian basis functions that participate in this irrep (total number = 7) : 1 2 3 4 38 39 40 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 5 1.000 -0.140 au Mo 1.00 1 S 1 ( -3.806 eV) 2 6 -- 0.032 au Mo 1.00 2 S 1 ( 0.884 eV) 3 7 -- 0.446 au Mo 1.00 3 S 1 ( 12.128 eV) === P:x === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 5 8 11 41 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 4 -- -0.007 au Mo 1.00 1 P:x 1 ( -0.199 eV) === P:y === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 6 9 12 42 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 4 -- -0.007 au Mo 1.00 1 P:y 1 ( -0.199 eV) === P:z === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 7 10 13 43 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 4 -- -0.007 au Mo 1.00 1 P:z 1 ( -0.199 eV) === D:z2 === Nr. of SFOs : 3 Cartesian basis functions that participate in this irrep (total number = 12) : 14 17 19 20 23 25 26 29 31 32 35 37 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 4 1.000 -0.141 au Mo 1.00 1 D:z2 1 ( -3.833 eV) 2 5 -- 0.163 au Mo 1.00 2 D:z2 1 ( 4.427 eV) 3 6 -- 1.389 au Mo 1.00 3 D:z2 1 ( 37.810 eV) === D:x2-y2 === Nr. of SFOs : 3 Cartesian basis functions that participate in this irrep (total number = 8) : 14 17 20 23 26 29 32 35 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 3 1.000 -0.141 au Mo 1.00 1 D:x2-y2 1 ( -3.833 eV) 2 4 -- 0.163 au Mo 1.00 2 D:x2-y2 1 ( 4.427 eV) 3 5 -- 1.389 au Mo 1.00 3 D:x2-y2 1 ( 37.810 eV) === D:xy === Nr. of SFOs : 3 Cartesian basis functions that participate in this irrep (total number = 4) : 15 21 27 33 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 2 1.000 -0.141 au Mo 1.00 1 D:xy 1 ( -3.833 eV) 2 3 -- 0.163 au Mo 1.00 2 D:xy 1 ( 4.427 eV) 3 4 -- 1.389 au Mo 1.00 3 D:xy 1 ( 37.810 eV) === D:xz === Nr. of SFOs : 3 Cartesian basis functions that participate in this irrep (total number = 4) : 16 22 28 34 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 2 1.000 -0.141 au Mo 1.00 1 D:xz 1 ( -3.833 eV) 2 3 -- 0.163 au Mo 1.00 2 D:xz 1 ( 4.427 eV) 3 4 -- 1.389 au Mo 1.00 3 D:xz 1 ( 37.810 eV) === D:yz === Nr. of SFOs : 3 Cartesian basis functions that participate in this irrep (total number = 4) : 18 24 30 36 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 2 1.000 -0.141 au Mo 1.00 1 D:yz 1 ( -3.833 eV) 2 3 -- 0.163 au Mo 1.00 2 D:yz 1 ( 4.427 eV) 3 4 -- 1.389 au Mo 1.00 3 D:yz 1 ( 37.810 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Mo) ============== Valence Basis Sets: 15 ----------------------- 1 S 29.450000 2 S 15.950000 3 S 8.900000 4 S 4.600000 2 P 18.010000 3 P 8.220000 4 P 3.550000 3 D 9.950000 4 D 1.050000 4 D 2.050000 4 D 3.700000 5 S 0.850000 5 S 1.350000 5 S 2.150000 5 P 1.360000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 58.900000 2 S 57.710000 3 S 51.780000 4 S 45.140000 5 S 38.920000 5 S 27.820000 6 S 23.900000 6 S 17.550000 7 S 15.060000 7 S 11.300000 7 S 8.480000 8 S 7.290000 8 S 5.560000 8 S 4.250000 9 S 3.660000 9 S 2.830000 9 S 2.190000 9 S 1.700000 2 P 47.460000 3 P 35.510000 4 P 26.480000 5 P 19.870000 6 P 15.030000 7 P 11.480000 7 P 7.690000 8 P 5.920000 8 P 4.060000 9 P 3.150000 9 P 2.210000 3 D 40.200000 4 D 30.350000 5 D 23.020000 6 D 17.590000 7 D 13.550000 7 D 9.160000 8 D 7.110000 8 D 4.920000 9 D 3.850000 9 D 2.720000 4 F 28.760000 5 F 19.180000 6 F 13.030000 7 F 9.010000 7 F 5.480000 8 F 3.840000 8 F 2.410000 5 G 21.500000 5 G 12.130000 6 G 8.320000 6 G 4.920000 7 G 3.430000 7 G 2.100000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Mo 1 --------------------------------------------------------------------------- Core 0 0 0 0 29.450 1 Core 0 0 0 1 15.950 2 Core 0 0 0 2 8.900 3 Core 0 0 0 3 4.600 4 Core 1 0 0 0 18.010 5 Core 0 1 0 0 18.010 6 Core 0 0 1 0 18.010 7 Core 1 0 0 1 8.220 8 Core 0 1 0 1 8.220 9 Core 0 0 1 1 8.220 10 Core 1 0 0 2 3.550 11 Core 0 1 0 2 3.550 12 Core 0 0 1 2 3.550 13 Core 2 0 0 0 9.950 14 Core 1 1 0 0 9.950 15 Core 1 0 1 0 9.950 16 Core 0 2 0 0 9.950 17 Core 0 1 1 0 9.950 18 Core 0 0 2 0 9.950 19 2 0 0 1 1.050 20 1 1 0 1 1.050 21 1 0 1 1 1.050 22 0 2 0 1 1.050 23 0 1 1 1 1.050 24 0 0 2 1 1.050 25 2 0 0 1 2.050 26 1 1 0 1 2.050 27 1 0 1 1 2.050 28 0 2 0 1 2.050 29 0 1 1 1 2.050 30 0 0 2 1 2.050 31 2 0 0 1 3.700 32 1 1 0 1 3.700 33 1 0 1 1 3.700 34 0 2 0 1 3.700 35 0 1 1 1 3.700 36 0 0 2 1 3.700 37 0 0 0 4 0.850 38 0 0 0 4 1.350 39 0 0 0 4 2.150 40 1 0 0 3 1.360 41 0 1 0 3 1.360 42 0 0 1 3 1.360 43 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 946 946 ====== smat column 1 2 3 4 row 1 1.00000000000000E+00 2 5.29610845475686E-01 1.00000000000000E+00 3 8.20060898121241E-02 5.30148740883402E-01 1.00000000000000E+00 4 2.66330837179056E-03 5.90616752168728E-02 4.38378362105878E-01 1.00000000000000E+00 5 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 10 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 11 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 12 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 13 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 14 7.88989718028559E-02 4.55446128802532E-01 7.37292882049497E-01 2.65151945412608E-01 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 7.88989718028559E-02 4.55446128802532E-01 7.37292882049497E-01 2.65151945412608E-01 18 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 19 7.88989718028559E-02 4.55446128802532E-01 7.37292882049497E-01 2.65151945412608E-01 20 4.98460175836183E-06 2.15353257590124E-04 4.86676036372056E-03 7.77964476126124E-02 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 4.98460175836183E-06 2.15353257590124E-04 4.86676036372056E-03 7.77964476126124E-02 24 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 25 4.98460175836183E-06 2.15353257590124E-04 4.86676036372056E-03 7.77964476126124E-02 26 8.33886050000997E-05 2.93039988399173E-03 4.59253192375811E-02 3.64369081636156E-01 27 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 28 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 29 8.33886050000997E-05 2.93039988399173E-03 4.59253192375811E-02 3.64369081636156E-01 30 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 31 8.33886050000997E-05 2.93039988399173E-03 4.59253192375811E-02 3.64369081636156E-01 32 8.75153468704558E-04 2.26105915513678E-02 2.13017929888735E-01 7.06722434409307E-01 33 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 35 8.75153468704558E-04 2.26105915513678E-02 2.13017929888735E-01 7.06722434409307E-01 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 37 8.75153468704558E-04 2.26105915513678E-02 2.13017929888735E-01 7.06722434409307E-01 38 9.53848920215975E-08 9.05555182876587E-06 4.36385481433928E-04 1.65070901305411E-02 39 1.08331463859469E-06 9.12120012723841E-05 3.54346935508113E-03 8.73972008605864E-02 40 1.17051194957536E-05 8.21425183643965E-04 2.32947884272085E-02 3.20040732067289E-01 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 5 6 7 8 row 5 1.00000000000000E+00 6 0.00000000000000E+00 1.00000000000000E+00 7 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 8 3.93219684913241E-01 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 9 0.00000000000000E+00 3.93219684913241E-01 0.00000000000000E+00 0.00000000000000E+00 10 0.00000000000000E+00 0.00000000000000E+00 3.93219684913241E-01 0.00000000000000E+00 11 1.78216191577629E-02 0.00000000000000E+00 0.00000000000000E+00 3.09821276685653E-01 12 0.00000000000000E+00 1.78216191577629E-02 0.00000000000000E+00 0.00000000000000E+00 13 0.00000000000000E+00 0.00000000000000E+00 1.78216191577629E-02 0.00000000000000E+00 14 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 18 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 20 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 24 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 25 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 26 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 27 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 28 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 29 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 30 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 31 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 32 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 33 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 35 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 37 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 38 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 39 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 40 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 41 5.21068328561098E-05 0.00000000000000E+00 0.00000000000000E+00 5.13414932087681E-03 42 0.00000000000000E+00 5.21068328561098E-05 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 5.21068328561098E-05 0.00000000000000E+00 column 9 10 11 12 row 9 1.00000000000000E+00 10 0.00000000000000E+00 1.00000000000000E+00 11 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 12 3.09821276685653E-01 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 13 0.00000000000000E+00 3.09821276685653E-01 0.00000000000000E+00 0.00000000000000E+00 14 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 17 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 18 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 20 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 24 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 25 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 26 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 27 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 28 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 29 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 30 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 31 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 32 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 33 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 35 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 37 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 38 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 39 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 40 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 41 0.00000000000000E+00 0.00000000000000E+00 1.93685841547647E-01 0.00000000000000E+00 42 5.13414932087681E-03 0.00000000000000E+00 0.00000000000000E+00 1.93685841547647E-01 43 0.00000000000000E+00 5.13414932087681E-03 0.00000000000000E+00 0.00000000000000E+00 column 13 14 15 16 row 13 1.00000000000000E+00 14 0.00000000000000E+00 1.00000000000000E+00 15 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 16 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 17 0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00 0.00000000000000E+00 18 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 19 0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00 0.00000000000000E+00 20 0.00000000000000E+00 4.32349677122578E-03 0.00000000000000E+00 0.00000000000000E+00 21 0.00000000000000E+00 0.00000000000000E+00 4.32349677122578E-03 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.32349677122578E-03 23 0.00000000000000E+00 1.44116559040859E-03 0.00000000000000E+00 0.00000000000000E+00 24 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 25 0.00000000000000E+00 1.44116559040859E-03 0.00000000000000E+00 0.00000000000000E+00 26 0.00000000000000E+00 4.37589790475639E-02 0.00000000000000E+00 0.00000000000000E+00 27 0.00000000000000E+00 0.00000000000000E+00 4.37589790475640E-02 0.00000000000000E+00 28 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.37589790475640E-02 29 0.00000000000000E+00 1.45863263491880E-02 0.00000000000000E+00 0.00000000000000E+00 30 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 31 0.00000000000000E+00 1.45863263491880E-02 0.00000000000000E+00 0.00000000000000E+00 32 0.00000000000000E+00 2.22572406607826E-01 0.00000000000000E+00 0.00000000000000E+00 33 0.00000000000000E+00 0.00000000000000E+00 2.22572406607826E-01 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.22572406607826E-01 35 0.00000000000000E+00 7.41908022026085E-02 0.00000000000000E+00 0.00000000000000E+00 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 37 0.00000000000000E+00 7.41908022026085E-02 0.00000000000000E+00 0.00000000000000E+00 38 0.00000000000000E+00 1.91415693801873E-04 0.00000000000000E+00 0.00000000000000E+00 39 0.00000000000000E+00 1.62224702051812E-03 0.00000000000000E+00 0.00000000000000E+00 40 0.00000000000000E+00 1.13326231325912E-02 0.00000000000000E+00 0.00000000000000E+00 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 1.93685841547647E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 17 18 19 20 row 17 1.00000000000000E+00 18 0.00000000000000E+00 1.00000000000000E+00 19 3.33333333333333E-01 0.00000000000000E+00 1.00000000000000E+00 20 1.44116559040859E-03 0.00000000000000E+00 1.44116559040859E-03 1.00000000000000E+00 21 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 22 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 23 4.32349677122578E-03 0.00000000000000E+00 1.44116559040859E-03 3.33333333333333E-01 24 0.00000000000000E+00 4.32349677122578E-03 0.00000000000000E+00 0.00000000000000E+00 25 1.44116559040859E-03 0.00000000000000E+00 4.32349677122578E-03 3.33333333333333E-01 26 1.45863263491880E-02 0.00000000000000E+00 1.45863263491880E-02 6.09900426465527E-01 27 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 28 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 29 4.37589790475639E-02 0.00000000000000E+00 1.45863263491880E-02 2.03300142155176E-01 30 0.00000000000000E+00 4.37589790475640E-02 0.00000000000000E+00 0.00000000000000E+00 31 1.45863263491880E-02 0.00000000000000E+00 4.37589790475639E-02 2.03300142155176E-01 32 7.41908022026085E-02 0.00000000000000E+00 7.41908022026085E-02 1.86761381784122E-01 33 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 35 2.22572406607826E-01 0.00000000000000E+00 7.41908022026085E-02 6.22537939280405E-02 36 0.00000000000000E+00 2.22572406607826E-01 0.00000000000000E+00 0.00000000000000E+00 37 7.41908022026085E-02 0.00000000000000E+00 2.22572406607826E-01 6.22537939280405E-02 38 1.91415693801873E-04 0.00000000000000E+00 1.91415693801873E-04 6.01734464483316E-01 39 1.62224702051812E-03 0.00000000000000E+00 1.62224702051812E-03 7.41071504544801E-01 40 1.13326231325912E-02 0.00000000000000E+00 1.13326231325912E-02 5.39570939243900E-01 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 21 22 23 24 row 21 1.00000000000000E+00 22 0.00000000000000E+00 1.00000000000000E+00 23 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 24 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 25 0.00000000000000E+00 0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00 26 0.00000000000000E+00 0.00000000000000E+00 2.03300142155176E-01 0.00000000000000E+00 27 6.09900426465527E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 28 0.00000000000000E+00 6.09900426465527E-01 0.00000000000000E+00 0.00000000000000E+00 29 0.00000000000000E+00 0.00000000000000E+00 6.09900426465527E-01 0.00000000000000E+00 30 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.09900426465527E-01 31 0.00000000000000E+00 0.00000000000000E+00 2.03300142155176E-01 0.00000000000000E+00 32 0.00000000000000E+00 0.00000000000000E+00 6.22537939280405E-02 0.00000000000000E+00 33 1.86761381784122E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 34 0.00000000000000E+00 1.86761381784122E-01 0.00000000000000E+00 0.00000000000000E+00 35 0.00000000000000E+00 0.00000000000000E+00 1.86761381784122E-01 0.00000000000000E+00 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.86761381784122E-01 37 0.00000000000000E+00 0.00000000000000E+00 6.22537939280405E-02 0.00000000000000E+00 38 0.00000000000000E+00 0.00000000000000E+00 6.01734464483316E-01 0.00000000000000E+00 39 0.00000000000000E+00 0.00000000000000E+00 7.41071504544801E-01 0.00000000000000E+00 40 0.00000000000000E+00 0.00000000000000E+00 5.39570939243900E-01 0.00000000000000E+00 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 25 26 27 28 row 25 1.00000000000000E+00 26 2.03300142155176E-01 1.00000000000000E+00 27 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 28 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 29 2.03300142155176E-01 3.33333333333333E-01 0.00000000000000E+00 0.00000000000000E+00 30 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 31 6.09900426465527E-01 3.33333333333333E-01 0.00000000000000E+00 0.00000000000000E+00 32 6.22537939280405E-02 6.79296679687049E-01 0.00000000000000E+00 0.00000000000000E+00 33 0.00000000000000E+00 0.00000000000000E+00 6.79296679687049E-01 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.79296679687049E-01 35 6.22537939280405E-02 2.26432226562350E-01 0.00000000000000E+00 0.00000000000000E+00 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 37 1.86761381784122E-01 2.26432226562350E-01 0.00000000000000E+00 0.00000000000000E+00 38 6.01734464483316E-01 1.78033383652394E-01 0.00000000000000E+00 0.00000000000000E+00 39 7.41071504544801E-01 4.62087148187681E-01 0.00000000000000E+00 0.00000000000000E+00 40 5.39570939243900E-01 7.22097695706991E-01 0.00000000000000E+00 0.00000000000000E+00 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 29 30 31 32 row 29 1.00000000000000E+00 30 0.00000000000000E+00 1.00000000000000E+00 31 3.33333333333333E-01 0.00000000000000E+00 1.00000000000000E+00 32 2.26432226562350E-01 0.00000000000000E+00 2.26432226562350E-01 1.00000000000000E+00 33 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 34 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 35 6.79296679687049E-01 0.00000000000000E+00 2.26432226562350E-01 3.33333333333333E-01 36 0.00000000000000E+00 6.79296679687049E-01 0.00000000000000E+00 0.00000000000000E+00 37 2.26432226562350E-01 0.00000000000000E+00 6.79296679687049E-01 3.33333333333333E-01 38 1.78033383652394E-01 0.00000000000000E+00 1.78033383652394E-01 2.80790779157731E-02 39 4.62087148187681E-01 0.00000000000000E+00 4.62087148187681E-01 1.26070844682976E-01 40 7.22097695706991E-01 0.00000000000000E+00 7.22097695706991E-01 3.74580862941806E-01 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 33 34 35 36 row 33 1.00000000000000E+00 34 0.00000000000000E+00 1.00000000000000E+00 35 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 36 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 37 0.00000000000000E+00 0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00 38 0.00000000000000E+00 0.00000000000000E+00 2.80790779157731E-02 0.00000000000000E+00 39 0.00000000000000E+00 0.00000000000000E+00 1.26070844682976E-01 0.00000000000000E+00 40 0.00000000000000E+00 0.00000000000000E+00 3.74580862941806E-01 0.00000000000000E+00 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 37 38 39 40 row 37 1.00000000000000E+00 38 2.80790779157731E-02 1.00000000000000E+00 39 1.26070844682976E-01 7.46999448894113E-01 1.00000000000000E+00 40 3.74580862941806E-01 3.18575058370549E-01 7.44438320590834E-01 1.00000000000000E+00 41 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 42 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 column 41 42 43 row 41 1.00000000000000E+00 42 0.00000000000000E+00 1.00000000000000E+00 43 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 45 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 45 Sum of Weights 46617.591757 Total nr. of points: 45 Nr. of blocks: 1 Block length: 45 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 36.00000312332227 Relative Error: 8.676E-08 ===== S C F ===== CYCLE 1 Orbital Data from active fragment used orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1398) ( 0.00 0.0325) ( 0.00 0.4458) P :1...1 ( 0.00 -0.0073) D :1...3 ( 6.00 -0.1408) ( 0.00 0.1627) ( 0.00 1.3899) CYCLE 2 d-Pmat mean: 0.63E-01 imax= 39: 0.67E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1276) ( 0.00 0.0374) P :1...1 ( 0.00 0.0019) D :1...2 ( 4.00 -0.1086) ( 0.00 0.1745) CYCLE 3 d-Pmat mean: 0.64E-01 imax= 39: -0.67E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1412) P :1...1 ( 0.00 -0.0078) D :1...2 ( 6.00 -0.1460) ( 0.00 0.1621) CYCLE 4 d-Pmat mean: 0.67E-01 imax= 39: 0.65E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1181) ( 0.00 0.0414) P :1...1 ( 0.00 0.0097) D :1...2 ( 4.00 -0.0886) ( 0.00 0.1832) CYCLE 5 d-Pmat mean: 0.72E-01 imax= 39: -0.65E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1454) P :1...1 ( 0.00 -0.0100) D :1...2 ( 6.00 -0.1641) ( 0.00 0.1580) CYCLE 6 d-Pmat mean: 0.78E-01 imax= 39: 0.64E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1091) ( 0.00 0.0450) P :1...1 ( 0.00 0.0166) D :1...2 ( 4.00 -0.0627) ( 0.00 0.1936) CYCLE 7 d-Pmat mean: 0.30E-01 imax= 38: 0.99E-01 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.0858) ( 0.00 0.0569) P :1...1 ( 0.00 0.0368) D :1...2 ( 4.00 -0.0028) ( 0.00 0.2258) CYCLE 8 d-Pmat mean: 0.11E+00 imax= 39: -0.58E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1816) P :1...1 ( 0.00 -0.0354) D :1...2 ( 6.00 -0.2491) ( 0.00 0.1312) CYCLE 9 d-Pmat mean: 0.91E-01 imax= 39: 0.64E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1092) ( 0.00 0.0446) P :1...1 ( 0.00 0.0164) D :1...2 ( 4.00 -0.0613) ( 0.00 0.1935) CYCLE 10 d-Pmat mean: 0.22E-01 imax= 40: 0.95E-01 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1362) ( 0.00 0.0335) P :1...1 ( 0.00 -0.0046) D :1...2 ( 4.00 -0.1327) ( 0.00 0.1652) CYCLE 11 d-Pmat mean: 0.72E-01 imax= 39: -0.66E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1652) P :1...1 ( 0.00 -0.0240) D :1...2 ( 6.00 -0.2129) ( 0.00 0.1424) CYCLE 12 d-Pmat mean: 0.12E-02 imax= 35: -0.49E-02 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1626) P :1...1 ( 0.00 -0.0224) D :1...2 ( 6.00 -0.2049) ( 0.00 0.1445) CYCLE 13 d-Pmat mean: 0.92E-02 imax= 35: 0.37E-01 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1958) P :1...1 ( 0.00 -0.0438) D :1...2 ( 6.00 -0.2875) ( 0.00 0.1225) CYCLE 14 d-Pmat mean: 0.12E-01 imax= 35: -0.51E-01 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1589) P :1...1 ( 0.00 -0.0200) D :1...2 ( 6.00 -0.1903) ( 0.00 0.1489) CYCLE 15 d-Pmat mean: 0.88E-01 imax= 39: 0.61E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.0978) ( 0.00 0.0502) P :1...1 ( 0.00 0.0266) D :1...2 ( 4.00 -0.0387) ( 0.00 0.2056) CYCLE 16 d-Pmat mean: 0.25E-01 imax= 38: -0.91E-01 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1265) ( 0.00 0.0380) P :1...1 ( 0.00 0.0031) D :1...2 ( 4.00 -0.1096) ( 0.00 0.1748) CYCLE 17 d-Pmat mean: 0.78E-01 imax= 39: -0.66E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1720) P :1...1 ( 0.00 -0.0281) D :1...2 ( 6.00 -0.2310) ( 0.00 0.1383) CYCLE 18 d-Pmat mean: 0.96E-02 imax= 35: -0.30E-01 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1465) P :1...1 ( 0.00 -0.0104) D :1...2 ( 6.00 -0.1672) ( 0.00 0.1581) CYCLE 19 d-Pmat mean: 0.44E-02 imax= 25: 0.11E-01 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1429) P :1...1 ( 0.00 -0.0095) D :1...2 ( 6.00 -0.1506) ( 0.00 0.1590) CYCLE 20 d-Pmat mean: 0.70E-01 imax= 39: 0.66E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1166) ( 0.00 0.0419) P :1...1 ( 0.00 0.0107) D :1...2 ( 4.00 -0.0830) ( 0.00 0.1851) CYCLE 21 d-Pmat mean: 0.89E-05 imax= 40: -0.34E-04 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1166) ( 0.00 0.0420) P :1...1 ( 0.00 0.0107) D :1...2 ( 4.00 -0.0829) ( 0.00 0.1851) CYCLE 22 d-Pmat mean: 0.68E-01 imax= 39: -0.66E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1394) P :1...1 ( 0.00 -0.0066) D :1...2 ( 6.00 -0.1429) ( 0.00 0.1627) CYCLE 23 d-Pmat mean: 0.11E-02 imax= 31: 0.39E-02 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1415) P :1...1 ( 0.00 -0.0083) D :1...2 ( 6.00 -0.1450) ( 0.00 0.1621) CYCLE 24 d-Pmat mean: 0.63E-01 imax= 39: 0.66E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1260) ( 0.00 0.0391) P :1...1 ( 0.00 0.0038) D :1...2 ( 4.00 -0.1100) ( 0.00 0.1757) CYCLE 25 d-Pmat mean: 0.34E-02 imax= 40: 0.18E-01 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1312) ( 0.00 0.0371) P :1...1 ( 0.00 -0.0001) D :1...2 ( 4.00 -0.1233) ( 0.00 0.1708) CYCLE 26 SCF test: [PF] Norm= 0.2072207837 Max.El.= -0.0933975947 (ij= 1, 4, Symm. 1, Spin 1) d-Pmat mean: 0.72E-01 imax= 39: -0.66E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1613) P :1...1 ( 0.00 -0.0214) D :1...2 ( 6.00 -0.2022) ( 0.00 0.1455) CYCLE 27 SCF test: [PF] Norm= 0.4108111337 Max.El.= 0.1416686589 (ij= 1, 4, Symm. 5, Spin 1) d-Pmat mean: 0.66E-03 imax= 37: 0.20E-02 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1631) P :1...1 ( 0.00 -0.0226) D :1...2 ( 6.00 -0.2068) ( 0.00 0.1442) CYCLE 28 SCF test: [PF] Norm= 0.4216842639 Max.El.= 0.1459990046 (ij= 1, 4, Symm. 5, Spin 1) d-Pmat mean: 0.72E-01 imax= 39: 0.66E+00 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1347) ( 0.00 0.0347) P :1...1 ( 0.00 -0.0030) D :1...2 ( 4.00 -0.1314) ( 0.00 0.1669) CYCLE 29 SCF test: [PF] Norm= 0.1890070376 Max.El.= -0.0862964846 (ij= 1, 4, Symm. 1, Spin 1) d-Pmat mean: 0.93E-03 imax= 40: 0.57E-02 orbitals (Q,E): --------------- S :1...2 ( 2.00 -0.1363) ( 0.00 0.0342) P :1...1 ( 0.00 -0.0042) D :1...2 ( 4.00 -0.1353) ( 0.00 0.1655) CYCLE 30 SCF test: [PF] Norm= 0.1795407895 Max.El.= -0.0823362880 (ij= 1, 4, Symm. 1, Spin 1) d-Pmat mean: 0.71E-01 imax= 39: -0.66E+00 orbitals (Q,E): --------------- S :1...1 ( 0.00 -0.1641) P :1...1 ( 0.00 -0.0232) D :1...2 ( 6.00 -0.2097) ( 0.00 0.1435) CYCLE 31 SCF test: [PF] Norm= 0.4294018279 Max.El.= 0.1491023499 (ij= 1, 4, Symm. 5, Spin 1) d-Pmat mean: 0.57E-05 imax= 37: 0.14E-04 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1641) ( 0.00 0.0259) ( 0.00 0.4126) P :1...1 ( 0.00 -0.0232) D :1...2 ( 6.00 -0.2097) ( 0.00 0.1435) CYCLE 32 SCF test: [PF] Norm= 0.4294828991 Max.El.= 0.1491337390 (ij= 1, 4, Symm. 5, Spin 1) d-Pmat mean: 0.12E-01 imax= 37: -0.36E-01 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1398) ( 0.00 0.0343) ( 0.00 0.4454) P :1...1 ( 0.00 -0.0066) D :1...2 ( 6.00 -0.1440) ( 0.00 0.1636) CYCLE 33 SCF test: [PF] Norm= 0.2283540999 Max.El.= 0.0732639247 (ij= 1, 3, Symm. 5, Spin 1) d-Pmat mean: 0.27E-01 imax= 25: 0.79E-01 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1070) ( 0.00 0.0461) ( 0.00 0.4925) P :1...1 ( 0.00 0.0188) D :1...2 ( 6.00 -0.0613) ( 0.00 0.1949) CYCLE 34 SCF test: [PF] Norm= 0.0723384244 Max.El.= -0.0268590280 (ij= 1, 3, Symm. 5, Spin 1) d-Pmat mean: 0.72E-02 imax= 23: -0.23E-01 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1152) ( 0.00 0.0429) ( 0.00 0.4808) P :1...1 ( 0.00 0.0119) D :1...2 ( 6.00 -0.0801) ( 0.00 0.1866) CYCLE 35 SCF test: [PF] Norm= 0.0004951577 Max.El.= 0.0001597996 (ij= 1, 4, Symm. 5, Spin 1) d-Pmat mean: 0.29E-04 imax= 23: 0.90E-04 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1152) ( 0.00 0.0429) ( 0.00 0.4808) P :1...1 ( 0.00 0.0119) D :1...2 ( 6.00 -0.0800) ( 0.00 0.1866) CYCLE 36 SCF test: [PF] Norm= 0.0000664825 Max.El.= 0.0000230146 (ij= 1, 3, Symm. 5, Spin 1) d-Pmat mean: 0.60E-05 imax= 23: 0.19E-04 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1152) ( 0.00 0.0429) ( 0.00 0.4809) P :1...1 ( 0.00 0.0119) D :1...2 ( 6.00 -0.0800) ( 0.00 0.1866) CYCLE 37 SCF test: [PF] Norm= 0.0000011294 Max.El.= -0.0000003884 (ij= 1, 3, Symm. 5, Spin 1) d-Pmat mean: 0.98E-07 imax= 23: -0.31E-06 orbitals (Q,E): --------------- S :1...3 ( 0.00 -0.1152) ( 0.00 0.0429) ( 0.00 0.4809) P :1...1 ( 0.00 0.0119) D :1...2 ( 6.00 -0.0800) ( 0.00 0.1866) SCF CONVERGED CYCLE 38 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky SCF test: [PF] Norm= 0.0000000105 Max.El.= -0.0000000038 (ij= 1, 3, Symm. 5, Spin 1) === S === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 2.41697072970277E-02 -8.31863444329373E-02 1.70829702022020E-01 -2.99713600043234E-01 2 1.49852928357627E-02 -5.15583253509880E-02 1.05700241105997E-01 -1.83378272888097E-01 3 4.85151218015389E-02 -1.67384760420778E-01 3.47889649449995E-01 -6.53792953291200E-01 column 5 6 7 row 1 2.16887822864742E-01 5.72510147720263E-01 3.48866045151362E-01 2 -1.45068913789371E+00 1.02802752946796E+00 1.07760785711558E-01 3 1.06324909877960E+00 -2.37311245460401E+00 1.93635691185331E+00 === P:x === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 -2.71108926589924E-02 8.01933792507214E-02 -2.40474060995147E-01 1.02113505337419E+00 === P:y === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 -2.71108926589924E-02 8.01933792507214E-02 -2.40474060995147E-01 1.02113505337419E+00 === P:z === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 -2.71108926589924E-02 8.01933792507214E-02 -2.40474060995147E-01 1.02113505337419E+00 === D:z2 === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 -1.04478675676733E-01 -1.04478675676733E-01 2.08957351353466E-01 1.49254362598519E-01 2 -6.21119246992114E-02 -6.21119246992114E-02 1.24223849398423E-01 -5.90695420426018E-01 3 1.96101932825414E-01 1.96101932825414E-01 -3.92203865650828E-01 -3.18734505736596E-01 column 5 6 7 8 row 1 1.49254362598519E-01 -2.98508725197039E-01 2.50284692248094E-01 2.50284692248094E-01 2 -5.90695420426018E-01 1.18139084085204E+00 3.44173302569195E-01 3.44173302569195E-01 3 -3.18734505736596E-01 6.37469011473192E-01 8.24878059845404E-01 8.24878059845404E-01 column 9 10 11 12 row 1 -5.00569384496188E-01 2.01552869458765E-01 2.01552869458765E-01 -4.03105738917530E-01 2 -6.88346605138390E-01 9.11722414736686E-02 9.11722414736686E-02 -1.82344482947337E-01 3 -1.64975611969081E+00 -7.26257176565748E-01 -7.26257176565748E-01 1.45251435313150E+00 === D:x2-y2 === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 1.80962374579612E-01 -1.80962374579612E-01 -2.58516139271944E-01 2.58516139271944E-01 2 1.07581009334926E-01 -1.07581009334926E-01 1.02311447997612E+00 -1.02311447997612E+00 3 -3.39658511116076E-01 3.39658511116076E-01 5.52064358061138E-01 -5.52064358061138E-01 column 5 6 7 8 row 1 -4.33505803330439E-01 4.33505803330439E-01 -3.49099810313878E-01 3.49099810313878E-01 2 -5.96125646658621E-01 5.96125646658621E-01 -1.57914954472332E-01 1.57914954472332E-01 3 -1.42873070970108E+00 1.42873070970108E+00 1.25791432917340E+00 -1.25791432917340E+00 === D:xy === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 2.08957351353466E-01 -2.98508725197039E-01 -5.00569384496188E-01 -4.03105738917530E-01 2 1.24223849398423E-01 1.18139084085204E+00 -6.88346605138390E-01 -1.82344482947337E-01 3 -3.92203865650828E-01 6.37469011473192E-01 -1.64975611969081E+00 1.45251435313150E+00 === D:xz === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 2.08957351353466E-01 -2.98508725197039E-01 -5.00569384496188E-01 -4.03105738917530E-01 2 1.24223849398423E-01 1.18139084085204E+00 -6.88346605138390E-01 -1.82344482947337E-01 3 -3.92203865650828E-01 6.37469011473192E-01 -1.64975611969081E+00 1.45251435313150E+00 === D:yz === ====== Eigenvectors (rows) in BAS representation column 1 2 3 4 row 1 2.08957351353466E-01 -2.98508725197039E-01 -5.00569384496188E-01 -4.03105738917530E-01 2 1.24223849398423E-01 1.18139084085204E+00 -6.88346605138390E-01 -1.82344482947337E-01 3 -3.92203865650828E-01 6.37469011473192E-01 -1.64975611969081E+00 1.45251435313150E+00 Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 0.000 -0.11515631485875E+00 -3.134 2 0.000 0.42887666430388E-01 1.167 3 0.000 0.48085261512793E+00 13.085 P 1 0.000 0.11914266484327E-01 0.324 D 1 6.000 -0.79997124025044E-01 -2.177 -9.61E-08 2 0.000 0.18664468561387E+00 5.079 3 0.000 0.14539150747184E+01 39.563 Partially Occupied: 1 D -0.79997124025044E-01 LUMO : 1 S -0.11515631485875E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 0.00 -0.11515631485875E+00 -3.1336 D 1 6.00 -0.79997124025044E-01 -2.1768 P 1 0.00 0.11914266484327E-01 0.3242 S 2 0.00 0.42887666430388E-01 1.1670 D 2 0.00 0.18664468561387E+00 5.0789 S 3 0.00 0.48085261512793E+00 13.0847 D 3 0.00 0.14539150747184E+01 39.5630 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Mo 1S 1 -0.71014430990052E+03 -19324.010 2S 1 -0.98465236821284E+02 -2679.375 3S 1 -0.16558970392447E+02 -450.593 4S 1 -0.21340481236212E+01 -58.070 2P 1 -0.90727901205698E+02 -2468.832 3P 1 -0.13625873343481E+02 -370.779 4P 1 -0.13035408039257E+01 -35.471 3D 1 -0.81317535084725E+01 -221.276 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000001412689 Orthogonalized Fragments: 0.00000001412707 SCF: 0.00000001576411 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Mo 0.0000 0.0000 0.0000 6.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Mo 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.0241 0.0241 0.0161 0.0241 0.0161 0.1620 0.2429 0.2429 0.1620 0.2429 0.1620 0.3794 0.5690 0.5690 0.3794 0.5690 0.3794 0.2426 0.3639 0.3639 0.2426 0.3639 0.2426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 Mo 0.0000 Sum of these charges (accuracy NumInt/Tails) = -0.00000263 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 Mo -42.000 0.000 0.000 -42.000 0.000 0.000 -42.000 0.000 0.000 0.000 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Mo 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Mo 0.000000 0.000000 0.000000 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.0000 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MDC-d 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MDC-q 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === S === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 occup: 0.00 0.00 0.00 CF+SFO 5 -0.9978 -0.0614 -0.0251 6 0.0620 -0.9978 -0.0250 7 -0.0235 -0.0265 0.9994 === P:x === MOs expanded in CFs+SFOs ======================== MOs : 1 occup: 0.00 CF+SFO 4 1.0000 === P:y === MOs expanded in CFs+SFOs ======================== MOs : 1 occup: 0.00 CF+SFO 4 1.0000 === P:z === MOs expanded in CFs+SFOs ======================== MOs : 1 occup: 0.00 CF+SFO 4 1.0000 === D:z2 === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 occup: 1.20 0.00 0.00 CF+SFO 4 0.9969 0.0780 -0.0117 5 0.0781 -0.9969 0.0130 6 0.0106 0.0139 0.9998 === D:x2-y2 === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 occup: 1.20 0.00 0.00 CF+SFO 3 0.9969 0.0780 -0.0117 4 0.0781 -0.9969 0.0130 5 0.0106 0.0139 0.9998 === D:xy === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 occup: 1.20 0.00 0.00 CF+SFO 2 0.9969 0.0780 -0.0117 3 0.0781 -0.9969 0.0130 4 0.0106 0.0139 0.9998 === D:xz === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 occup: 1.20 0.00 0.00 CF+SFO 2 0.9969 0.0780 -0.0117 3 0.0781 -0.9969 0.0130 4 0.0106 0.0139 0.9998 === D:yz === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 occup: 1.20 0.00 0.00 CF+SFO 2 0.9969 0.0780 -0.0117 3 0.0781 -0.9969 0.0130 4 0.0106 0.0139 0.9998 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): -0.000000000000008 0.0000 0.00 0.00 Delta V^Pauli Coulomb: -0.000000000000726 0.0000 0.00 0.00 Delta V^Pauli LDA-XC: 0.000000000000000 0.0000 0.00 0.00 Delta V^Pauli GGA-Exchange: 0.000000000000000 0.0000 0.00 0.00 Delta V^Pauli GGA-Correlation: 0.000000000000000 0.0000 0.00 0.00 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: -0.000000000000734 0.0000 0.00 0.00 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): -0.000000000000734 0.0000 0.00 0.00 Electrostatic Interaction: 0.000000000000000 0.0000 0.00 0.00 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: -0.000000000000734 0.0000 0.00 0.00 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions S: 0.127173814102034 3.4606 79.80 333.89 P: 0.000000000000000 0.0000 0.00 0.00 D: -0.109050872097627 -2.9674 -68.43 -286.31 -------------------- ----------- ---------- ----------- Total Orbital Interactions: 0.018122942004407 0.4932 11.37 47.58 Alternative Decomposition Orb.Int. Kinetic: 0.356438019953051 9.6992 223.67 935.83 Coulomb: -0.212649522911452 -5.7865 -133.44 -558.31 XC: -0.125665555037193 -3.4195 -78.86 -329.93 -------------------- ----------- ---------- ----------- Total Orbital Interactions: 0.018122942004407 0.4932 11.37 47.58 Residu (E=Steric+OrbInt+Res): 0.000000000005485 0.0000 0.00 0.00 Total Bonding Energy: 0.018122942009158 0.4932 11.37 47.58 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: 0.000000000000000 0.0000 0.00 0.00 Kinetic Energy: 0.356438019953043 9.6992 223.67 935.83 Coulomb (Steric+OrbInt) Energy: -0.212649522906692 -5.7865 -133.44 -558.31 XC Energy: -0.125665555037193 -3.4195 -78.86 -329.93 -------------------- ----------- ---------- ----------- Total Bonding Energy: 0.018122942009158 0.4932 11.37 47.58 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000000482 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -113.380382840533954 -3085.2372 -71147.27 -297680.15 Exchange GGA: -6.281496844798069 -170.9282 -3941.70 -16492.07 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -2.065504552155774 -56.2052 -1296.12 -5422.98 -------------------- ----------- ---------- ----------- Total XC: -121.727384237487797 -3312.3707 -76385.09 -319595.20 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === S === ====== SFO Overlap Matrix (valence part only) column 5 6 7 row 5 1.00000000000000E+00 6 5.57469757110912E-17 1.00000000000000E+00 7 3.73336316673566E-16 6.03675259121515E-16 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 occup: 0.00 0.00 0.00 CF+SFO ---- ---- ---- ------ 5: 99.56 0.38 0.06 6: 0.38 99.55 0.06 7: 0.06 0.07 99.87 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 0.00 === P:x === ====== SFO Overlap Matrix (valence part only) column 4 row 4 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 occup: 0.00 CF+SFO ---- ------ 4: 100.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 === P:y === ====== SFO Overlap Matrix (valence part only) column 4 row 4 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 occup: 0.00 CF+SFO ---- ------ 4: 100.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 === P:z === ====== SFO Overlap Matrix (valence part only) column 4 row 4 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 occup: 0.00 CF+SFO ---- ------ 4: 100.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 === D:z2 === ====== SFO Overlap Matrix (valence part only) column 4 5 6 row 4 1.00000000000000E+00 5 -8.89250890076992E-17 1.00000000000000E+00 6 1.49489013422593E-16 1.86036430578095E-16 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 occup: 1.20 0.00 0.00 CF+SFO ---- ---- ---- ------ 4: 99.38 0.61 0.01 5: 0.61 99.37 0.02 6: 0.01 0.02 99.97 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 1.19 0.01 0.00 === D:x2-y2 === ====== SFO Overlap Matrix (valence part only) column 3 4 5 row 3 1.00000000000000E+00 4 -7.99998699301693E-17 1.00000000000000E+00 5 1.45716771982052E-16 1.76036730336124E-16 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 occup: 1.20 0.00 0.00 CF+SFO ---- ---- ---- ------ 3: 99.38 0.61 0.01 4: 0.61 99.37 0.02 5: 0.01 0.02 99.97 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 1.19 0.01 0.00 === D:xy === ====== SFO Overlap Matrix (valence part only) column 2 3 4 row 2 1.00000000000000E+00 3 -9.03396795479023E-17 1.00000000000000E+00 4 1.51375134142864E-16 1.86954806217133E-16 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 occup: 1.20 0.00 0.00 CF+SFO ---- ---- ---- ------ 2: 99.38 0.61 0.01 3: 0.61 99.37 0.02 4: 0.01 0.02 99.97 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 1.19 0.01 0.00 === D:xz === ====== SFO Overlap Matrix (valence part only) column 2 3 4 row 2 1.00000000000000E+00 3 -9.03396795479023E-17 1.00000000000000E+00 4 1.51375134142864E-16 1.86954806217133E-16 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 occup: 1.20 0.00 0.00 CF+SFO ---- ---- ---- ------ 2: 99.38 0.61 0.01 3: 0.61 99.37 0.02 4: 0.01 0.02 99.97 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 1.19 0.01 0.00 === D:yz === ====== SFO Overlap Matrix (valence part only) column 2 3 4 row 2 1.00000000000000E+00 3 -9.03396795479023E-17 1.00000000000000E+00 4 1.51375134142864E-16 1.86954806217133E-16 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 occup: 1.20 0.00 0.00 CF+SFO ---- ---- ---- ------ 2: 99.38 0.61 0.01 3: 0.61 99.37 0.02 4: 0.01 0.02 99.97 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 1.19 0.01 0.00 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -3.134 0.00 1 S 99.56% 1 S -3.806 1.00 1 Mo 0.38% 2 S 0.884 0.00 1 Mo -2.177 1.20 1 D:z2 99.38% 1 D:z2 -3.833 1.00 1 Mo 0.61% 2 D:z2 4.427 0.00 1 Mo -2.177 1.20 1 D:x2-y2 99.38% 1 D:x2-y2 -3.833 1.00 1 Mo 0.61% 2 D:x2-y2 4.427 0.00 1 Mo -2.177 1.20 1 D:xy 99.38% 1 D:xy -3.833 1.00 1 Mo 0.61% 2 D:xy 4.427 0.00 1 Mo -2.177 1.20 1 D:xz 99.38% 1 D:xz -3.833 1.00 1 Mo 0.61% 2 D:xz 4.427 0.00 1 Mo -2.177 1.20 1 D:yz 99.38% 1 D:yz -3.833 1.00 1 Mo 0.61% 2 D:yz 4.427 0.00 1 Mo 0.324 0.00 1 P:x 100.00% 1 P:x -0.199 0.00 1 Mo 0.324 0.00 1 P:y 100.00% 1 P:y -0.199 0.00 1 Mo 0.324 0.00 1 P:z 100.00% 1 P:z -0.199 0.00 1 Mo 1.167 0.00 2 S 99.55% 2 S 0.884 0.00 1 Mo 0.38% 1 S -3.806 1.00 1 Mo =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) Mo 3.90977633 ======================== No memory problems found ======================== Maximum number of active allocate calls: 512 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 1.50 System= 0.34 Elapsed= 2.43 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.13 0.00 0.00 0.00 0.21 1 INIT ................ 0.01 0.65 0.00 0.29 0.07 2.75 1 GEOMET ................ 0.04 2.80 0.29 85.17 0.36 14.98 1 FRAGM ................ 0.05 3.32 0.00 0.58 0.07 2.77 1 INPUTA ................ 0.00 0.07 0.00 0.00 0.00 0.05 1 ATDEN ................ 0.01 0.91 0.00 0.00 0.02 0.65 1 MAINSY ................ 0.05 3.32 0.00 0.29 0.06 2.66 1 SYMFIT ................ 0.00 0.13 0.00 0.00 0.00 0.05 1 CORORT ................ 0.00 0.07 0.00 0.00 0.00 0.15 1 SYMORB ................ 0.01 0.85 0.00 0.00 0.02 0.82 1 FITINT ................ 0.05 3.06 0.00 0.29 0.06 2.30 1 CLSMAT ................ 0.00 0.20 0.00 0.58 0.01 0.26 1 ORTHON ................ 0.01 0.72 0.00 0.00 0.01 0.54 1 ETALOW ................ 0.00 0.33 0.00 0.00 0.01 0.21 1 GENPT ................ 0.04 2.60 0.00 0.29 0.04 1.85 1 PTBAS ................ 0.01 0.65 0.00 0.58 0.01 0.53 38 FOCKY ................ 0.02 43.17 0.00 5.23 0.02 34.31 38 FOCKTR ................ 0.00 3.97 0.00 0.29 0.00 2.52 38 FOCKNM ................ 0.00 0.07 0.00 0.00 0.00 0.10 38 SDIIS ................ 0.00 2.54 0.00 1.45 0.01 8.65 38 EMERGE ................ 0.01 22.63 0.00 2.91 0.01 14.72 1 COREPS ................ 0.03 2.21 0.00 0.58 0.04 1.69 1 TOTEN ................ 0.03 1.89 0.00 0.00 0.03 1.30 1 POPAN ................ 0.01 0.39 0.00 0.29 0.01 0.38 1 DEBYE ................ 0.01 0.39 0.00 0.00 0.01 0.31 1 INPUTE ................ 0.00 0.13 0.00 0.00 0.00 0.11 1 SYMORE ................ 0.00 0.33 0.00 0.00 0.01 0.21 2 METS ................ 0.00 0.13 0.00 0.00 0.00 0.23 1 CETS ................ 0.01 0.59 0.00 0.29 0.01 0.39 1 ELNRGY ................ 0.00 0.13 0.00 0.00 0.00 0.08 1 POPUL ................ 0.02 1.11 0.00 0.29 0.04 1.51 1 QMPOT ................ 0.00 0.13 0.00 0.00 0.00 0.09 1 EXIT PROCEDURE ......... 0.01 0.46 0.00 0.58 0.06 2.61 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 1.6% of 11141 *4k bytes Output: 5.2% of 4151 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 41344 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <15:46:18> ADF 2007.01 RunTime: Oct29-2007 15:46:18 <15:46:18> Molybdenum (TZP, 4p frozen) <15:46:18> RunType : CREATE <15:46:18> Net Charge: 0 (Nuclei minus Electrons) <15:46:18> Symmetry : ATOM <15:46:18> >>>> CORORT <15:46:18> >>>> FITINT <15:46:18> >>>> CLSMAT <15:46:18> >>>> ORTHON <15:46:18> >>>> GENPT <15:46:18> Acc.Num.Int.= 10.000 <15:46:18> Block Length= 77 <15:46:18> >>>> PTBAS <15:46:18> >>>> CYCLE <15:46:18> 1 <15:46:18> 2 ErrMat 0.52217856 MaxEl 0.16684972 <15:46:18> 3 ErrMat 1.50806492 MaxEl -0.48542646 <15:46:18> 4 ErrMat 1.36150386 MaxEl -0.43126946 <15:46:19> 5 ErrMat 0.81475193 MaxEl -0.23712783 <15:46:19> 6 ErrMat 0.48673273 MaxEl -0.20815438 <15:46:19> 7 ErrMat 0.07712478 MaxEl 0.02912992 <15:46:19> 8 ErrMat 0.00295148 MaxEl -0.00163801 <15:46:19> 9 ErrMat 0.00051365 MaxEl 0.00016197 <15:46:19> 10 ErrMat 0.00001778 MaxEl 0.00000689 <15:46:19> 11 ErrMat 0.00000021 MaxEl 0.00000008 <15:46:19> 12 ErrMat 0.00000000 MaxEl 0.00000000 <15:46:19> SCF converged <15:46:19> 13 ErrMat 0.00000000 MaxEl 0.00000000 <15:46:19> Solutions with partially occupied orbitals may not be <15:46:19> lowest in energy. You might consider lowering the <15:46:19> symmetry in the input and explicitly specifying integer <15:46:19> occupations. In that case always check that you obtain <15:46:19> an aufbau solution. <15:46:19> >>>> COREPS <15:46:19> >>>> POPAN <15:46:19> >>>> DEBYE <15:46:19> NORMAL TERMINATION <15:46:19> END <15:46:20> ADF 2007.01 RunTime: Oct29-2007 15:46:20 <15:46:20> Mo, triple zeta, large frozen core <15:46:20> RunType : SINGLE POINT <15:46:20> Net Charge: 0 (Nuclei minus Electrons) <15:46:20> Symmetry : ATOM <15:46:20> >>>> FRAGM <15:46:20> >>>> CORORT <15:46:20> >>>> FITINT <15:46:20> >>>> CLSMAT <15:46:20> >>>> ORTHON <15:46:20> >>>> GENPT <15:46:20> Acc.Num.Int.= 4.000 <15:46:20> Block Length= 45 <15:46:20> >>>> PTBAS <15:46:20> >>>> CYCLE <15:46:20> Orbital Data from active fragment used <15:46:20> 1 <15:46:20> 2 ErrMat 0.21737439 MaxEl 0.06928352 <15:46:20> 3 ErrMat 0.25876714 MaxEl -0.11272618 <15:46:20> 4 ErrMat 0.23809736 MaxEl 0.07555070 <15:46:20> 5 ErrMat 0.30375514 MaxEl -0.13074092 <15:46:20> 6 ErrMat 0.31441322 MaxEl 0.10453957 <15:46:21> 7 ErrMat 0.38875244 MaxEl -0.16013450 <15:46:21> 8 ErrMat 0.61324992 MaxEl -0.22578921 <15:46:21> 9 ErrMat 0.51137796 MaxEl 0.18271494 <15:46:21> 10 ErrMat 0.39585169 MaxEl -0.16258983 <15:46:21> 11 ErrMat 0.18649694 MaxEl -0.08606316 <15:46:21> 12 ErrMat 0.43991777 MaxEl 0.15352104 <15:46:21> 13 ErrMat 0.41556947 MaxEl 0.14350150 <15:46:21> 14 ErrMat 0.59500174 MaxEl 0.21835228 <15:46:21> 15 ErrMat 0.34880572 MaxEl 0.11507105 <15:46:21> 16 ErrMat 0.45867744 MaxEl -0.18163684 <15:46:21> 17 ErrMat 0.24546730 MaxEl -0.10884774 <15:46:21> 18 ErrMat 0.48113269 MaxEl 0.17020074 <15:46:21> 19 ErrMat 0.31922956 MaxEl 0.10578046 <15:46:21> 20 ErrMat 0.25776116 MaxEl 0.08331781 <15:46:21> 21 ErrMat 0.32469986 MaxEl -0.13803627 <15:46:21> 22 ErrMat 0.32478003 MaxEl -0.13806482 <15:46:21> 23 ErrMat 0.23957660 MaxEl 0.07728835 <15:46:21> 24 ErrMat 0.22845550 MaxEl 0.07275020 <15:46:21> 25 ErrMat 0.24188512 MaxEl -0.10719138 <15:46:21> 26 ErrMat 0.20722078 MaxEl -0.09339759 <15:46:21> 27 ErrMat 0.41081113 MaxEl 0.14166866 <15:46:21> 28 ErrMat 0.42168426 MaxEl 0.14599900 <15:46:21> 29 ErrMat 0.18900704 MaxEl -0.08629648 <15:46:21> 30 ErrMat 0.17954079 MaxEl -0.08233629 <15:46:21> 31 ErrMat 0.42940183 MaxEl 0.14910235 <15:46:21> 32 ErrMat 0.42948290 MaxEl 0.14913374 <15:46:22> 33 ErrMat 0.22835410 MaxEl 0.07326392 <15:46:22> 34 ErrMat 0.07233842 MaxEl -0.02685903 <15:46:22> 35 ErrMat 0.00049516 MaxEl 0.00015980 <15:46:22> 36 ErrMat 0.00006648 MaxEl 0.00002301 <15:46:22> 37 ErrMat 0.00000113 MaxEl -0.00000039 <15:46:22> SCF converged <15:46:22> 38 ErrMat 0.00000001 MaxEl 0.00000000 <15:46:22> Solutions with partially occupied orbitals may not be <15:46:22> lowest in energy. You might consider lowering the <15:46:22> symmetry in the input and explicitly specifying integer <15:46:22> occupations. In that case always check that you obtain <15:46:22> an aufbau solution. <15:46:22> >>>> COREPS <15:46:22> >>>> TOTEN <15:46:22> >>>> POPAN <15:46:22> >>>> DEBYE <15:46:22> >>>> AMETS <15:46:22> Bond Energy LDA 0.02468675 a.u. <15:46:22> Bond Energy LDA 0.67176052 eV <15:46:22> + GGA-X 0.02338612 a.u. <15:46:22> + GGA-X 0.63636863 eV <15:46:22> + GGA-XC 0.01812294 a.u. <15:46:22> + GGA-XC 0.49315034 eV <15:46:22> >>>> POPUL <15:46:22> NORMAL TERMINATION <15:46:22> END cclib-1.1/data/ADF/basicADF2007.01/dvb_un_sp_c.adfout0000664000175000017500000142041012106006175021461 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:39:01 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.24 System= 0.38 Elapsed= 0.74 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.80 0.00 0.26 0.00 1.04 1 INIT ................ 0.01 3.20 0.00 0.51 0.03 4.70 1 GEOMET ................ 0.04 16.40 0.36 95.12 0.41 55.17 1 INPUTA ................ 0.01 2.40 0.00 0.51 0.02 2.34 1 MAINSY ................ 0.01 6.00 0.00 1.03 0.06 8.72 1 SYMFIT ................ 0.00 0.40 0.00 0.00 0.00 0.16 1 CORORT ................ 0.00 0.40 0.00 0.00 0.00 0.11 1 SYMORB ................ 0.00 0.40 0.00 0.00 0.00 0.23 1 FITINT ................ 0.02 8.00 0.00 0.26 0.02 2.68 1 CLSMAT ................ 0.00 0.40 0.00 0.00 0.00 0.15 1 ORTHON ................ 0.00 0.40 0.00 0.26 0.00 0.31 1 ETALOW ................ 0.00 0.40 0.00 0.00 0.00 0.18 1 GENPT ................ 0.02 10.00 0.00 0.51 0.03 3.88 1 PTBAS ................ 0.01 3.20 0.00 0.00 0.01 1.32 3 FOCKY ................ 0.02 27.20 0.00 0.77 0.02 10.14 3 FOCKTR ................ 0.00 1.60 0.00 0.00 0.00 0.53 3 FOCKNM ................ 0.00 0.40 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.20 0.00 0.00 0.00 0.50 3 EMERGE ................ 0.00 3.60 0.00 0.00 0.00 1.57 1 COREPS ................ 0.01 3.60 0.00 0.26 0.01 1.53 1 POPAN ................ 0.01 3.60 0.00 0.00 0.01 1.56 1 DEBYE ................ 0.00 0.80 0.00 0.00 0.00 0.23 1 QMPOT ................ 0.01 3.60 0.00 0.00 0.01 1.78 1 EXIT PROCEDURE ......... 0.00 2.00 0.00 0.51 0.01 1.17 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:39:01> ADF 2007.01 RunTime: Oct30-2007 10:39:01 <10:39:01> Hydrogen (SZ) <10:39:02> RunType : CREATE <10:39:02> Net Charge: 0 (Nuclei minus Electrons) <10:39:02> Symmetry : ATOM <10:39:02> >>>> CORORT <10:39:02> >>>> FITINT <10:39:02> >>>> CLSMAT <10:39:02> >>>> ORTHON <10:39:02> >>>> GENPT <10:39:02> Acc.Num.Int.= 10.000 <10:39:02> Block Length= 34 <10:39:02> >>>> PTBAS <10:39:02> >>>> CYCLE <10:39:02> 1 <10:39:02> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:02> SCF converged <10:39:02> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:02> Solutions with partially occupied orbitals may not be <10:39:02> lowest in energy. You might consider lowering the <10:39:02> symmetry in the input and explicitly specifying integer <10:39:02> occupations. In that case always check that you obtain <10:39:02> an aufbau solution. <10:39:02> >>>> COREPS <10:39:02> >>>> POPAN <10:39:02> >>>> DEBYE <10:39:02> NORMAL TERMINATION <10:39:02> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:39:02 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.29 System= 0.37 Elapsed= 0.77 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 1.02 0.00 0.00 0.00 0.93 1 INIT ................ 0.01 2.72 0.00 0.26 0.02 2.13 1 GEOMET ................ 0.04 14.97 0.36 96.33 0.44 57.28 1 INPUTA ................ 0.01 2.04 0.00 0.26 0.02 2.57 1 MAINSY ................ 0.02 6.12 0.00 1.05 0.03 4.42 1 SYMFIT ................ 0.00 0.68 0.00 0.00 0.00 0.15 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.11 1 SYMORB ................ 0.00 1.36 0.00 0.00 0.00 0.51 1 FITINT ................ 0.02 7.48 0.00 0.52 0.02 2.95 1 CLSMAT ................ 0.00 0.34 0.00 0.00 0.00 0.15 1 ORTHON ................ 0.00 1.36 0.00 0.00 0.00 0.49 1 ETALOW ................ 0.00 0.68 0.00 0.00 0.00 0.33 1 GENPT ................ 0.03 8.84 0.00 0.00 0.03 4.09 1 PTBAS ................ 0.01 2.38 0.00 0.52 0.01 1.29 3 FOCKY ................ 0.03 29.93 0.00 0.26 0.03 11.73 3 FOCKTR ................ 0.00 1.36 0.00 0.00 0.00 0.55 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.36 0.00 0.00 0.00 0.51 3 EMERGE ................ 0.00 5.10 0.00 0.26 0.01 3.03 1 COREPS ................ 0.01 4.08 0.00 0.00 0.01 1.65 1 POPAN ................ 0.01 3.06 0.00 0.00 0.01 1.75 1 DEBYE ................ 0.00 0.68 0.00 0.00 0.00 0.23 1 QMPOT ................ 0.01 3.06 0.00 0.00 0.01 1.82 1 EXIT PROCEDURE ......... 0.00 1.36 0.00 0.52 0.01 1.33 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:39:01> ADF 2007.01 RunTime: Oct30-2007 10:39:01 <10:39:01> Hydrogen (SZ) <10:39:02> RunType : CREATE <10:39:02> Net Charge: 0 (Nuclei minus Electrons) <10:39:02> Symmetry : ATOM <10:39:02> >>>> CORORT <10:39:02> >>>> FITINT <10:39:02> >>>> CLSMAT <10:39:02> >>>> ORTHON <10:39:02> >>>> GENPT <10:39:02> Acc.Num.Int.= 10.000 <10:39:02> Block Length= 34 <10:39:02> >>>> PTBAS <10:39:02> >>>> CYCLE <10:39:02> 1 <10:39:02> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:02> SCF converged <10:39:02> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:02> Solutions with partially occupied orbitals may not be <10:39:02> lowest in energy. You might consider lowering the <10:39:02> symmetry in the input and explicitly specifying integer <10:39:02> occupations. In that case always check that you obtain <10:39:02> an aufbau solution. <10:39:02> >>>> COREPS <10:39:02> >>>> POPAN <10:39:02> >>>> DEBYE <10:39:02> NORMAL TERMINATION <10:39:02> END <10:39:02> ADF 2007.01 RunTime: Oct30-2007 10:39:02 <10:39:02> Carbon (SZ) <10:39:03> RunType : CREATE <10:39:03> Net Charge: 0 (Nuclei minus Electrons) <10:39:03> Symmetry : ATOM <10:39:03> >>>> CORORT <10:39:03> >>>> FITINT <10:39:03> >>>> CLSMAT <10:39:03> >>>> ORTHON <10:39:03> >>>> GENPT <10:39:03> Acc.Num.Int.= 10.000 <10:39:03> Block Length= 48 <10:39:03> >>>> PTBAS <10:39:03> >>>> CYCLE <10:39:03> 1 <10:39:03> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:03> SCF converged <10:39:03> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:03> Solutions with partially occupied orbitals may not be <10:39:03> lowest in energy. You might consider lowering the <10:39:03> symmetry in the input and explicitly specifying integer <10:39:03> occupations. In that case always check that you obtain <10:39:03> an aufbau solution. <10:39:03> >>>> COREPS <10:39:03> >>>> POPAN <10:39:03> >>>> DEBYE <10:39:03> NORMAL TERMINATION <10:39:03> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP, nosym symmetry NOSYM unrestricted charge 1 1 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 10:39:03 1,4-divinyl-benzene, SZ, BLYP, nosym =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: UNrestricted == Not Default == Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct30-2007 10:39:02 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct30-2007 10:39:01 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Irreducible Representations, including subspecies ------------------------------------------------- A Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 35 (Spin-A) + 34 (Spin-B) Net Charge: 1 (Nuclei minus Electrons) Spin polar: 1 (Spin_A minus Spin_B electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 60 Cartesian basis functions that participate in this irrep (total number = 60) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 1.00 1 S 1 ( -265.587 eV) 2 2 2.000 -0.364 au C 1.00 2 S 1 ( -9.897 eV) 3 3 0.667 -0.024 au C 1.00 1 P:x 1 ( -0.665 eV) 4 4 0.667 -0.024 au C 1.00 1 P:y 1 ( -0.665 eV) 5 5 0.667 -0.024 au C 1.00 1 P:z 1 ( -0.665 eV) 6 6 2.000 -9.760 au C 1.00 1 S 2 ( -265.587 eV) 7 7 2.000 -0.364 au C 1.00 2 S 2 ( -9.897 eV) 8 8 0.667 -0.024 au C 1.00 1 P:x 2 ( -0.665 eV) 9 9 0.667 -0.024 au C 1.00 1 P:y 2 ( -0.665 eV) 10 10 0.667 -0.024 au C 1.00 1 P:z 2 ( -0.665 eV) 11 11 2.000 -9.760 au C 1.00 1 S 3 ( -265.587 eV) 12 12 2.000 -0.364 au C 1.00 2 S 3 ( -9.897 eV) 13 13 0.667 -0.024 au C 1.00 1 P:x 3 ( -0.665 eV) 14 14 0.667 -0.024 au C 1.00 1 P:y 3 ( -0.665 eV) 15 15 0.667 -0.024 au C 1.00 1 P:z 3 ( -0.665 eV) 16 16 2.000 -9.760 au C 1.00 1 S 4 ( -265.587 eV) 17 17 2.000 -0.364 au C 1.00 2 S 4 ( -9.897 eV) 18 18 0.667 -0.024 au C 1.00 1 P:x 4 ( -0.665 eV) 19 19 0.667 -0.024 au C 1.00 1 P:y 4 ( -0.665 eV) 20 20 0.667 -0.024 au C 1.00 1 P:z 4 ( -0.665 eV) 21 21 2.000 -9.760 au C 1.00 1 S 5 ( -265.587 eV) 22 22 2.000 -0.364 au C 1.00 2 S 5 ( -9.897 eV) 23 23 0.667 -0.024 au C 1.00 1 P:x 5 ( -0.665 eV) 24 24 0.667 -0.024 au C 1.00 1 P:y 5 ( -0.665 eV) 25 25 0.667 -0.024 au C 1.00 1 P:z 5 ( -0.665 eV) 26 26 2.000 -9.760 au C 1.00 1 S 6 ( -265.587 eV) 27 27 2.000 -0.364 au C 1.00 2 S 6 ( -9.897 eV) 28 28 0.667 -0.024 au C 1.00 1 P:x 6 ( -0.665 eV) 29 29 0.667 -0.024 au C 1.00 1 P:y 6 ( -0.665 eV) 30 30 0.667 -0.024 au C 1.00 1 P:z 6 ( -0.665 eV) 31 31 2.000 -9.760 au C 1.00 1 S 7 ( -265.587 eV) 32 32 2.000 -0.364 au C 1.00 2 S 7 ( -9.897 eV) 33 33 0.667 -0.024 au C 1.00 1 P:x 7 ( -0.665 eV) 34 34 0.667 -0.024 au C 1.00 1 P:y 7 ( -0.665 eV) 35 35 0.667 -0.024 au C 1.00 1 P:z 7 ( -0.665 eV) 36 36 2.000 -9.760 au C 1.00 1 S 8 ( -265.587 eV) 37 37 2.000 -0.364 au C 1.00 2 S 8 ( -9.897 eV) 38 38 0.667 -0.024 au C 1.00 1 P:x 8 ( -0.665 eV) 39 39 0.667 -0.024 au C 1.00 1 P:y 8 ( -0.665 eV) 40 40 0.667 -0.024 au C 1.00 1 P:z 8 ( -0.665 eV) 41 41 2.000 -9.760 au C 1.00 1 S 9 ( -265.587 eV) 42 42 2.000 -0.364 au C 1.00 2 S 9 ( -9.897 eV) 43 43 0.667 -0.024 au C 1.00 1 P:x 9 ( -0.665 eV) 44 44 0.667 -0.024 au C 1.00 1 P:y 9 ( -0.665 eV) 45 45 0.667 -0.024 au C 1.00 1 P:z 9 ( -0.665 eV) 46 46 2.000 -9.760 au C 1.00 1 S 10 ( -265.587 eV) 47 47 2.000 -0.364 au C 1.00 2 S 10 ( -9.897 eV) 48 48 0.667 -0.024 au C 1.00 1 P:x 10 ( -0.665 eV) 49 49 0.667 -0.024 au C 1.00 1 P:y 10 ( -0.665 eV) 50 50 0.667 -0.024 au C 1.00 1 P:z 10 ( -0.665 eV) 51 51 1.000 -0.122 au H 1.00 1 S 11 ( -3.310 eV) 52 52 1.000 -0.122 au H 1.00 1 S 12 ( -3.310 eV) 53 53 1.000 -0.122 au H 1.00 1 S 13 ( -3.310 eV) 54 54 1.000 -0.122 au H 1.00 1 S 14 ( -3.310 eV) 55 55 1.000 -0.122 au H 1.00 1 S 15 ( -3.310 eV) 56 56 1.000 -0.122 au H 1.00 1 S 16 ( -3.310 eV) 57 57 1.000 -0.122 au H 1.00 1 S 17 ( -3.310 eV) 58 58 1.000 -0.122 au H 1.00 1 S 18 ( -3.310 eV) 59 59 1.000 -0.122 au H 1.00 1 S 19 ( -3.310 eV) 60 60 1.000 -0.122 au H 1.00 1 S 20 ( -3.310 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1830 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13148 Points in the Outer Region 3020 ---------------------------------------------------- Total 18178 Sum of Weights 71933.260558 Total nr. of points: 72712 Nr. of blocks: 572 Block length: 128 Nr. of dummy points: 504 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...45 ( 1.00 -0.2985) ( 1.00 -0.2975) ( 1.00 -0.2710) ( 1.00 -0.2623) ( 1.00 -0.2423) ( 1.00 -0.2368) ( 1.00 -0.2201) ( 1.00 -0.1780) ( 1.00 -0.1604) ( 1.00 -0.1245) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.0638) ( 0.00 0.1342) ( 0.00 0.2144) ( 0.00 0.2791) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3228) ( 0.00 0.3460) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...44 ( 1.00 -0.3181) ( 1.00 -0.2985) ( 1.00 -0.2975) ( 1.00 -0.2710) ( 1.00 -0.2623) ( 1.00 -0.2423) ( 1.00 -0.2368) ( 1.00 -0.2201) ( 1.00 -0.1780) ( 1.00 -0.1604) ( 0.00 -0.1245) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.0638) ( 0.00 0.1342) ( 0.00 0.2144) ( 0.00 0.2791) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3228) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 2 d-Pmat mean: 0.62E-02 imax= 20: 0.20E-01 d-Pmat mean: 0.60E-02 imax= 20: 0.29E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.3436) ( 1.00 -0.3375) ( 1.00 -0.3212) ( 1.00 -0.3047) ( 1.00 -0.2898) ( 1.00 -0.2832) ( 1.00 -0.2686) ( 1.00 -0.2205) ( 1.00 -0.2066) ( 1.00 -0.1729) ( 0.00 -0.0433) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.3617) ( 1.00 -0.3430) ( 1.00 -0.3372) ( 1.00 -0.3189) ( 1.00 -0.3044) ( 1.00 -0.2894) ( 1.00 -0.2828) ( 1.00 -0.2659) ( 1.00 -0.2180) ( 1.00 -0.2053) ( 0.00 -0.1694) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 3 d-Pmat mean: 0.15E-01 imax= 45: 0.54E-01 d-Pmat mean: 0.97E-02 imax= 59: -0.30E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.5030) ( 1.00 -0.4922) ( 1.00 -0.4757) ( 1.00 -0.4588) ( 1.00 -0.4460) ( 1.00 -0.4343) ( 1.00 -0.4312) ( 1.00 -0.3878) ( 1.00 -0.3566) ( 1.00 -0.3407) ( 0.00 -0.2109) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5095) ( 1.00 -0.5008) ( 1.00 -0.4904) ( 1.00 -0.4658) ( 1.00 -0.4573) ( 1.00 -0.4446) ( 1.00 -0.4327) ( 1.00 -0.4172) ( 1.00 -0.3720) ( 1.00 -0.3517) ( 0.00 -0.3220) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 4 d-Pmat mean: 0.63E-02 imax= 45: -0.45E-01 d-Pmat mean: 0.66E-02 imax= 45: -0.46E-01 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4864) ( 1.00 -0.4768) ( 1.00 -0.4537) ( 1.00 -0.4453) ( 1.00 -0.4359) ( 1.00 -0.4261) ( 1.00 -0.3760) ( 1.00 -0.3592) ( 1.00 -0.3325) ( 0.00 -0.2041) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5127) ( 1.00 -0.4953) ( 1.00 -0.4845) ( 1.00 -0.4668) ( 1.00 -0.4522) ( 1.00 -0.4439) ( 1.00 -0.4343) ( 1.00 -0.4126) ( 1.00 -0.3615) ( 1.00 -0.3547) ( 0.00 -0.3136) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 45: 0.15E-01 d-Pmat mean: 0.20E-02 imax= 30: -0.60E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4971) ( 1.00 -0.4859) ( 1.00 -0.4754) ( 1.00 -0.4537) ( 1.00 -0.4440) ( 1.00 -0.4348) ( 1.00 -0.4254) ( 1.00 -0.3753) ( 1.00 -0.3561) ( 1.00 -0.3331) ( 0.00 -0.2042) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5105) ( 1.00 -0.4946) ( 1.00 -0.4841) ( 1.00 -0.4653) ( 1.00 -0.4522) ( 1.00 -0.4426) ( 1.00 -0.4333) ( 1.00 -0.4117) ( 1.00 -0.3604) ( 1.00 -0.3518) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 6 d-Pmat mean: 0.61E-03 imax= 10: -0.20E-02 d-Pmat mean: 0.11E-02 imax= 30: 0.54E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4978) ( 1.00 -0.4864) ( 1.00 -0.4758) ( 1.00 -0.4542) ( 1.00 -0.4445) ( 1.00 -0.4351) ( 1.00 -0.4263) ( 1.00 -0.3765) ( 1.00 -0.3564) ( 1.00 -0.3339) ( 0.00 -0.2050) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5109) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4659) ( 1.00 -0.4527) ( 1.00 -0.4432) ( 1.00 -0.4336) ( 1.00 -0.4127) ( 1.00 -0.3615) ( 1.00 -0.3524) ( 0.00 -0.3137) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 7 d-Pmat mean: 0.34E-03 imax= 10: 0.14E-02 d-Pmat mean: 0.38E-03 imax= 10: 0.25E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4864) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3570) ( 1.00 -0.3341) ( 0.00 -0.2052) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5113) ( 1.00 -0.4954) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4527) ( 1.00 -0.4434) ( 1.00 -0.4339) ( 1.00 -0.4127) ( 1.00 -0.3614) ( 1.00 -0.3531) ( 0.00 -0.3137) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 8 d-Pmat mean: 0.36E-03 imax= 35: 0.20E-02 d-Pmat mean: 0.33E-03 imax= 45: -0.17E-02 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4763) ( 1.00 -0.4540) ( 1.00 -0.4448) ( 1.00 -0.4354) ( 1.00 -0.4262) ( 1.00 -0.3763) ( 1.00 -0.3571) ( 1.00 -0.3342) ( 0.00 -0.2053) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5115) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4664) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4127) ( 1.00 -0.3613) ( 1.00 -0.3534) ( 0.00 -0.3135) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 9 d-Pmat mean: 0.10E-03 imax= 45: 0.44E-03 d-Pmat mean: 0.17E-03 imax= 40: 0.92E-03 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2054) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4128) ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 10 d-Pmat mean: 0.14E-04 imax= 35: 0.59E-04 d-Pmat mean: 0.87E-05 imax= 30: 0.35E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2054) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4128) ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 11 d-Pmat mean: 0.35E-05 imax= 20: -0.16E-04 d-Pmat mean: 0.50E-05 imax= 35: -0.26E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2054) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4128) ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 12 d-Pmat mean: 0.20E-05 imax= 20: 0.11E-04 d-Pmat mean: 0.39E-05 imax= 45: -0.36E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2054) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4128) ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 13 d-Pmat mean: 0.13E-05 imax= 20: -0.71E-05 d-Pmat mean: 0.21E-05 imax= 45: 0.16E-04 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2054) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4128) ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) CYCLE 14 d-Pmat mean: 0.16E-06 imax= 45: 0.80E-06 d-Pmat mean: 0.12E-06 imax= 50: -0.80E-06 ***** SPIN 1 ***** orbitals (Q,E): --------------- A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2054) ***** SPIN 2 ***** orbitals (Q,E): --------------- A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4663) ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4128) ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3134) Spin polar: 1 (Spin_A minus Spin_B electrons) SCF CONVERGED CYCLE 15 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky ***** SPIN 1 ***** Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 26 1.000 -0.49788684803830E+00 -13.548 -1.07E-06 27 1.000 -0.48632719425863E+00 -13.234 -1.90E-07 28 1.000 -0.47618632132558E+00 -12.958 -2.33E-06 29 1.000 -0.45406027716002E+00 -12.356 -5.00E-07 30 1.000 -0.44472111621887E+00 -12.101 -1.48E-06 31 1.000 -0.43538801066192E+00 -11.848 -1.26E-06 32 1.000 -0.42625140220157E+00 -11.599 -2.14E-06 33 1.000 -0.37640061907333E+00 -10.242 -6.24E-07 34 1.000 -0.35691783459402E+00 -9.712 -1.05E-06 35 1.000 -0.33427876267838E+00 -9.096 -1.75E-06 36 0.000 -0.20535586701081E+00 -5.588 37 0.000 -0.14743712532493E+00 -4.012 38 0.000 -0.13876732198443E+00 -3.776 39 0.000 -0.79316236372721E-01 -2.158 40 0.000 -0.26845229014057E-03 -0.007 41 0.000 0.84028428245192E-01 2.287 42 0.000 0.94553208089156E-01 2.573 43 0.000 0.11858272439257E+00 3.227 44 0.000 0.13805045610611E+00 3.757 45 0.000 0.14672265626568E+00 3.993 HOMO : 35 A -0.33427876267838E+00 LUMO : 36 A -0.20535586701081E+00 ***** SPIN 2 ***** Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 25 1.000 -0.51139970822020E+00 -13.916 -1.38E-06 26 1.000 -0.49531988457189E+00 -13.478 -9.97E-07 27 1.000 -0.48455203374807E+00 -13.185 -2.27E-07 28 1.000 -0.46633283192036E+00 -12.690 -2.43E-06 29 1.000 -0.45262968377867E+00 -12.317 -6.66E-07 30 1.000 -0.44345513352840E+00 -12.067 -1.40E-06 31 1.000 -0.43388860963290E+00 -11.807 -1.73E-06 32 1.000 -0.41279695932627E+00 -11.233 -2.13E-06 33 1.000 -0.36133058956793E+00 -9.832 -3.58E-07 34 1.000 -0.35320249123289E+00 -9.611 -1.73E-06 35 0.000 -0.31344101926831E+00 -8.529 36 0.000 -0.18496337836933E+00 -5.033 37 0.000 -0.14258972161457E+00 -3.880 38 0.000 -0.12261105761349E+00 -3.336 39 0.000 -0.62957780529605E-01 -1.713 40 0.000 0.12318566633236E-01 0.335 41 0.000 0.86616951910821E-01 2.357 42 0.000 0.96690119375176E-01 2.631 43 0.000 0.12052716625884E+00 3.280 44 0.000 0.13966460754031E+00 3.800 HOMO : 34 A -0.35320249123289E+00 LUMO : 35 A -0.31344101926831E+00 Orbital Energies, both Spins ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- A 1 A 1.00 -0.10134202378816E+02 -275.7657 A 2 A 1.00 -0.10134175124141E+02 -275.7649 A 1 B 1.00 -0.10131956127510E+02 -275.7046 A 2 B 1.00 -0.10131929429600E+02 -275.7038 A 3 B 1.00 -0.10107827400240E+02 -275.0480 A 4 B 1.00 -0.10107826742309E+02 -275.0480 A 3 A 1.00 -0.10107653364347E+02 -275.0432 A 4 A 1.00 -0.10107652712955E+02 -275.0432 A 5 A 1.00 -0.10104306177326E+02 -274.9522 A 6 A 1.00 -0.10104279450680E+02 -274.9514 A 5 B 1.00 -0.10103938186944E+02 -274.9421 A 6 B 1.00 -0.10103912221246E+02 -274.9414 A 7 A 1.00 -0.10103400225155E+02 -274.9275 A 8 A 1.00 -0.10103400133465E+02 -274.9275 A 9 A 1.00 -0.10102959945706E+02 -274.9155 A 10 A 1.00 -0.10102914896736E+02 -274.9143 A 7 B 1.00 -0.10102693619659E+02 -274.9083 A 8 B 1.00 -0.10102648011218E+02 -274.9070 A 9 B 1.00 -0.10099817032103E+02 -274.8300 A 10 B 1.00 -0.10099816942770E+02 -274.8300 A 11 A 1.00 -0.92654728919878E+00 -25.2126 A 11 B 1.00 -0.92220555850483E+00 -25.0945 A 12 A 1.00 -0.87572030755202E+00 -23.8296 A 12 B 1.00 -0.87002339783045E+00 -23.6745 A 13 A 1.00 -0.83979963720266E+00 -22.8521 A 13 B 1.00 -0.83354425596424E+00 -22.6819 A 14 A 1.00 -0.81745020526690E+00 -22.2440 A 14 B 1.00 -0.81586063242398E+00 -22.2007 A 15 A 1.00 -0.79737094743030E+00 -21.6976 A 15 B 1.00 -0.78908269161133E+00 -21.4720 A 16 A 1.00 -0.71682619585696E+00 -19.5058 A 16 B 1.00 -0.71248232576502E+00 -19.3876 A 17 A 1.00 -0.68944781796684E+00 -18.7608 A 17 B 1.00 -0.68652738115142E+00 -18.6814 A 18 A 1.00 -0.65970766221560E+00 -17.9516 A 18 B 1.00 -0.65616955775622E+00 -17.8553 A 19 A 1.00 -0.63882917689510E+00 -17.3834 A 19 B 1.00 -0.63611338912078E+00 -17.3095 A 20 A 1.00 -0.58886232819732E+00 -16.0238 A 20 B 1.00 -0.58702073276302E+00 -15.9736 A 21 A 1.00 -0.57397982364096E+00 -15.6188 A 21 B 1.00 -0.57219136173768E+00 -15.5701 A 22 A 1.00 -0.54719271965209E+00 -14.8899 A 22 B 1.00 -0.54487690387213E+00 -14.8269 A 23 A 1.00 -0.53802967946331E+00 -14.6405 A 23 B 1.00 -0.53569098957561E+00 -14.5769 A 24 A 1.00 -0.53219106474035E+00 -14.4817 A 24 B 1.00 -0.52964290865084E+00 -14.4123 A 25 A 1.00 -0.51204224608439E+00 -13.9334 A 25 B 1.00 -0.51139970822020E+00 -13.9159 A 26 A 1.00 -0.49788684803830E+00 -13.5482 A 26 B 1.00 -0.49531988457189E+00 -13.4783 A 27 A 1.00 -0.48632719425863E+00 -13.2336 A 27 B 1.00 -0.48455203374807E+00 -13.1853 A 28 A 1.00 -0.47618632132558E+00 -12.9577 A 28 B 1.00 -0.46633283192036E+00 -12.6896 A 29 A 1.00 -0.45406027716002E+00 -12.3556 A 29 B 1.00 -0.45262968377867E+00 -12.3167 A 30 A 1.00 -0.44472111621887E+00 -12.1015 A 30 B 1.00 -0.44345513352840E+00 -12.0670 A 31 A 1.00 -0.43538801066192E+00 -11.8475 A 31 B 1.00 -0.43388860963290E+00 -11.8067 A 32 A 1.00 -0.42625140220157E+00 -11.5989 A 32 B 1.00 -0.41279695932627E+00 -11.2328 A 33 A 1.00 -0.37640061907333E+00 -10.2424 A 33 B 1.00 -0.36133058956793E+00 -9.8323 A 34 A 1.00 -0.35691783459402E+00 -9.7122 A 34 B 1.00 -0.35320249123289E+00 -9.6111 A 35 A 1.00 -0.33427876267838E+00 -9.0962 A 35 B 0.00 -0.31344101926831E+00 -8.5292 A 36 A 0.00 -0.20535586701081E+00 -5.5880 A 36 B 0.00 -0.18496337836933E+00 -5.0331 A 37 A 0.00 -0.14743712532493E+00 -4.0120 A 37 B 0.00 -0.14258972161457E+00 -3.8801 A 38 A 0.00 -0.13876732198443E+00 -3.7761 A 38 B 0.00 -0.12261105761349E+00 -3.3364 A 39 A 0.00 -0.79316236372721E-01 -2.1583 A 39 B 0.00 -0.62957780529605E-01 -1.7132 A 40 A 0.00 -0.26845229014057E-03 -0.0073 A 40 B 0.00 0.12318566633236E-01 0.3352 A 41 A 0.00 0.84028428245192E-01 2.2865 A 41 B 0.00 0.86616951910821E-01 2.3570 A 42 A 0.00 0.94553208089156E-01 2.5729 A 42 B 0.00 0.96690119375176E-01 2.6311 A 43 A 0.00 0.11858272439257E+00 3.2268 A 43 B 0.00 0.12052716625884E+00 3.2797 A 44 A 0.00 0.13805045610611E+00 3.7565 A 44 B 0.00 0.13966460754031E+00 3.8005 A 45 A 0.00 0.14672265626568E+00 3.9925 A 45 B 0.00 0.15168631820858E+00 4.1276 A 46 A 0.00 0.15645612972122E+00 4.2574 A 46 B 0.00 0.16096331642133E+00 4.3800 A 47 A 0.00 0.16979447630093E+00 4.6203 A 47 B 0.00 0.17525785650188E+00 4.7690 A 48 A 0.00 0.18076440372333E+00 4.9188 A 48 B 0.00 0.18235090940971E+00 4.9620 A 49 A 0.00 0.19331519106747E+00 5.2604 A 49 B 0.00 0.19964378792008E+00 5.4326 A 50 A 0.00 0.21479455140084E+00 5.8449 A 50 B 0.00 0.21952492495327E+00 5.9736 A 51 A 0.00 0.24656994237298E+00 6.7095 A 51 B 0.00 0.25001204682967E+00 6.8032 A 52 A 0.00 0.26696379385246E+00 7.2645 A 52 B 0.00 0.27006205387694E+00 7.3488 A 53 A 0.00 0.30573067282756E+00 8.3194 A 53 B 0.00 0.30729024180642E+00 8.3618 A 54 A 0.00 0.31524560221418E+00 8.5783 A 54 B 0.00 0.31721212943853E+00 8.6318 A 55 A 0.00 0.34397216363073E+00 9.3600 A 55 B 0.00 0.34796846431321E+00 9.4687 A 56 A 0.00 0.35472654068160E+00 9.6526 A 56 B 0.00 0.35723435162199E+00 9.7208 A 57 A 0.00 0.38845977596197E+00 10.5705 A 57 B 0.00 0.39205963843924E+00 10.6685 A 58 A 0.00 0.41036251030847E+00 11.1665 A 58 B 0.00 0.41557096989986E+00 11.3083 A 59 A 0.00 0.46861918523575E+00 12.7518 A 59 B 0.00 0.47210332330373E+00 12.8466 A 60 A 0.00 0.48389095264817E+00 13.1673 A 60 B 0.00 0.48669891338778E+00 13.2438 Spin polar: 1 (Spin_A minus Spin_B electrons) Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491582307 Orthogonalized Fragments: 0.00058986940315 SCF: 0.00009699834391 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0484 0.1802 A: 1.5870 1.4789 0.0000 0.0000 B: 1.5770 1.3086 0.0000 0.0000 2 C -0.0407 0.0336 A: 1.5837 1.4535 0.0000 0.0000 B: 1.5835 1.4201 0.0000 0.0000 3 C -0.0393 0.0251 A: 1.5847 1.4475 0.0000 0.0000 B: 1.5851 1.4220 0.0000 0.0000 4 C 0.0484 0.1802 A: 1.5870 1.4789 0.0000 0.0000 B: 1.5770 1.3086 0.0000 0.0000 5 C -0.0407 0.0336 A: 1.5837 1.4535 0.0000 0.0000 B: 1.5835 1.4201 0.0000 0.0000 6 H 0.1223 -0.0017 A: 0.4380 0.0000 0.0000 0.0000 B: 0.4397 0.0000 0.0000 0.0000 7 H 0.1267 -0.0014 A: 0.4359 0.0000 0.0000 0.0000 B: 0.4374 0.0000 0.0000 0.0000 8 H 0.1223 -0.0017 A: 0.4380 0.0000 0.0000 0.0000 B: 0.4397 0.0000 0.0000 0.0000 9 C -0.0354 -0.0063 A: 1.5831 1.4314 0.0000 0.0000 B: 1.5880 1.4329 0.0000 0.0000 10 C -0.0767 0.2953 A: 1.6141 1.5718 0.0000 0.0000 B: 1.5963 1.2944 0.0000 0.0000 11 H 0.1255 -0.0123 A: 0.4311 0.0000 0.0000 0.0000 B: 0.4434 0.0000 0.0000 0.0000 12 H 0.1264 0.0001 A: 0.4369 0.0000 0.0000 0.0000 B: 0.4368 0.0000 0.0000 0.0000 13 H 0.1428 -0.0126 A: 0.4223 0.0000 0.0000 0.0000 B: 0.4349 0.0000 0.0000 0.0000 14 C -0.0354 -0.0063 A: 1.5831 1.4314 0.0000 0.0000 B: 1.5880 1.4329 0.0000 0.0000 15 H 0.1264 0.0001 A: 0.4369 0.0000 0.0000 0.0000 B: 0.4368 0.0000 0.0000 0.0000 16 C -0.0767 0.2953 A: 1.6141 1.5718 0.0000 0.0000 B: 1.5963 1.2944 0.0000 0.0000 17 H 0.1255 -0.0123 A: 0.4311 0.0000 0.0000 0.0000 B: 0.4434 0.0000 0.0000 0.0000 18 H 0.1428 -0.0126 A: 0.4223 0.0000 0.0000 0.0000 B: 0.4349 0.0000 0.0000 0.0000 19 C -0.0393 0.0251 A: 1.5847 1.4475 0.0000 0.0000 B: 1.5851 1.4220 0.0000 0.0000 20 H 0.1267 -0.0014 A: 0.4359 0.0000 0.0000 0.0000 B: 0.4374 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.9969 0.5901 0.4756 0.4759 0.5274 B: 0.9969 0.5801 0.4714 0.4727 0.3646 2 C 0.9969 0.5868 0.4984 0.4694 0.4857 B: 0.9969 0.5866 0.4979 0.4731 0.4490 3 C 0.9969 0.5878 0.4612 0.5052 0.4812 B: 0.9969 0.5882 0.4644 0.5058 0.4517 4 C 0.9969 0.5901 0.4756 0.4759 0.5274 B: 0.9969 0.5801 0.4714 0.4727 0.3646 5 C 0.9969 0.5868 0.4984 0.4694 0.4857 B: 0.9969 0.5866 0.4979 0.4731 0.4490 9 C 0.9969 0.5862 0.4602 0.5037 0.4675 B: 0.9969 0.5910 0.4686 0.5068 0.4574 10 C 0.9970 0.6171 0.5047 0.5289 0.5383 B: 0.9970 0.5993 0.4973 0.5198 0.2773 14 C 0.9969 0.5862 0.4602 0.5037 0.4675 B: 0.9969 0.5910 0.4686 0.5068 0.4574 16 C 0.9970 0.6171 0.5047 0.5289 0.5383 B: 0.9970 0.5993 0.4973 0.5198 0.2773 19 C 0.9969 0.5878 0.4612 0.5052 0.4812 B: 0.9969 0.5882 0.4644 0.5058 0.4517 6 H 0.4380 B: 0.4397 7 H 0.4359 B: 0.4374 8 H 0.4380 B: 0.4397 11 H 0.4311 B: 0.4434 12 H 0.4369 B: 0.4368 13 H 0.4223 B: 0.4349 15 H 0.4369 B: 0.4368 17 H 0.4311 B: 0.4434 18 H 0.4223 B: 0.4349 20 H 0.4359 B: 0.4374 Gross Charges per Atom (Z minus electrons) ========================================== 0.0484 -0.0407 -0.0393 0.0484 -0.0407 0.1223 0.1267 0.1223 -0.0354 -0.0767 0.1255 0.1264 0.1428 -0.0354 0.1264 -0.0767 0.1255 0.1428 -0.0393 0.1267 Net Total: 1.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== ***** SPIN 1 ***** 1 : 2.4619 2 : 0.2391 2.4099 3 : -0.0133 0.2528 2.4067 4 : -0.0049 -0.0132 0.2395 2.4619 5 : -0.0132 -0.0052 -0.0155 0.2391 2.4099 6 : -0.0119 0.1930 -0.0117 0.0008 0.0000 0.2704 7 : 0.0008 -0.0116 0.1931 -0.0121 0.0008 -0.0020 0.2683 8 : 0.0008 0.0000 0.0008 -0.0119 0.1930 0.0000 0.0000 0.2704 9 : 0.0000 0.0006 -0.0138 0.2053 -0.0118 0.0000 -0.0019 -0.0016 2.3812 10 : 0.0000 0.0000 0.0005 -0.0123 -0.0021 0.0000 0.0000 -0.0003 0.2864 2.5450 11 : 0.0000 0.0000 0.0000 -0.0019 -0.0002 0.0000 0.0000 0.0004 -0.0116 0.1905 0.2633 12 : 0.0000 0.0000 -0.0019 -0.0126 0.0007 0.0000 0.0005 0.0000 0.1927 -0.0134 0.0011 0.2723 13 : 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0114 0.1917 -0.0105 -0.0025 0.2542 14 : 0.2053 -0.0118 0.0005 0.0000 0.0006 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3812 15 : -0.0126 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1927 0.2723 16 : -0.0123 -0.0021 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2864 -0.0134 2.5450 17 : -0.0019 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0011 0.1905 0.2633 18 : 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0025 0.1917 -0.0105 0.2542 19 : 0.2395 -0.0155 -0.0054 -0.0133 0.2528 0.0008 0.0000 -0.0117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0019 0.0005 0.0000 0.0000 2.4067 20 : -0.0121 0.0008 0.0000 0.0008 -0.0116 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0005 0.0000 0.0000 0.0000 0.1931 0.2683 ***** SPIN 2 ***** 1 : 2.2856 2 : 0.2242 2.3789 3 : -0.0117 0.2625 2.3840 4 : -0.0038 -0.0116 0.2252 2.2856 5 : -0.0116 -0.0048 -0.0160 0.2242 2.3789 6 : -0.0118 0.1930 -0.0117 0.0008 0.0000 0.2721 7 : 0.0008 -0.0116 0.1930 -0.0119 0.0008 -0.0020 0.2697 8 : 0.0008 0.0000 0.0008 -0.0118 0.1930 0.0000 0.0000 0.2721 9 : 0.0000 0.0005 -0.0130 0.2226 -0.0110 0.0000 -0.0019 -0.0016 2.3920 10 : 0.0000 0.0000 0.0005 -0.0092 -0.0017 0.0000 0.0000 -0.0003 0.2632 2.2663 11 : 0.0000 0.0000 0.0000 -0.0019 -0.0003 0.0000 0.0000 0.0004 -0.0115 0.1918 0.2743 12 : 0.0000 0.0000 -0.0020 -0.0125 0.0007 0.0000 0.0005 0.0000 0.1922 -0.0131 0.0011 0.2723 13 : 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0113 0.1931 -0.0105 -0.0026 0.2653 14 : 0.2226 -0.0110 0.0005 0.0000 0.0005 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3920 15 : -0.0125 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1922 0.2723 16 : -0.0092 -0.0017 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2632 -0.0131 2.2663 17 : -0.0019 -0.0003 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0011 0.1918 0.2743 18 : 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0026 0.1931 -0.0105 0.2653 19 : 0.2252 -0.0160 -0.0051 -0.0117 0.2625 0.0008 0.0000 -0.0117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0020 0.0005 0.0000 0.0000 2.3840 20 : -0.0119 0.0008 0.0000 0.0008 -0.0116 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0005 0.0000 0.0000 0.0000 0.1930 0.2697 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0675 2 C 0.0213 3 C 0.0222 4 C 0.0675 5 C 0.0213 6 C 0.0336 7 C 0.0603 8 C 0.0336 9 C 0.0603 10 C 0.0222 11 H 0.0546 12 H 0.0574 13 H 0.0546 14 H 0.0587 15 H 0.0550 16 H 0.0694 17 H 0.0550 18 H 0.0587 19 H 0.0694 20 H 0.0574 Sum of these charges (accuracy NumInt/Tails) = 0.99990856 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.183 -3.735 0.082 0.068 2 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.188 -3.321 0.490 0.055 3 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.188 -3.321 0.491 0.056 4 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.183 -3.735 0.082 0.068 5 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.188 -3.321 0.490 0.055 6 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.117 -1.305 -0.423 0.021 7 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.117 -1.298 -0.415 0.024 8 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.117 -1.305 -0.423 0.021 9 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.187 -3.307 0.506 0.066 10 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.189 -2.824 0.987 0.127 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.117 -1.290 -0.408 0.026 12 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.117 -1.303 -0.421 0.021 13 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.115 -1.275 -0.390 0.038 14 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.187 -3.307 0.506 0.066 15 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.117 -1.303 -0.421 0.021 16 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.189 -2.824 0.987 0.127 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.117 -1.290 -0.408 0.026 18 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.115 -1.275 -0.390 0.038 19 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.188 -3.321 0.491 0.056 20 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.117 -1.298 -0.415 0.024 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 1.000 1.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------------------ Atomic electronic multipole moments from SCF equations (a.u.) for spin A ------------------------------------------------------------------------ atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.079560 -0.017608 0.004040 0.000000 -0.136007 -0.025785 0.000000 -0.144642 0.000000 0.280649 2 C 0.262466 -0.234118 -0.118740 0.000000 -0.047687 0.304108 0.000000 -0.168629 0.000000 0.216317 3 C 0.267619 0.029330 -0.257076 0.000000 -0.275912 0.027113 0.000000 0.054258 0.000000 0.221654 4 C -0.079560 0.017608 -0.004040 0.000000 -0.136007 -0.025786 0.000000 -0.144642 0.000000 0.280649 5 C 0.262466 0.234118 0.118740 0.000000 -0.047687 0.304108 0.000000 -0.168629 0.000000 0.216317 6 H -0.233626 -0.291568 -0.184889 0.000000 -0.111809 -0.285240 0.000000 0.023252 0.000000 0.088558 7 H -0.231175 0.006570 -0.345022 0.000000 0.113264 0.013446 0.000000 -0.201799 0.000000 0.088535 8 H -0.233626 0.291568 0.184889 0.000000 -0.111809 -0.285240 0.000000 0.023252 0.000000 0.088558 9 C 0.282052 -0.108777 -0.263185 0.000000 -0.284747 -0.070825 0.000000 0.083387 0.000000 0.201359 10 C 0.418160 0.285246 0.130050 0.000000 -0.167388 -0.260896 0.000000 0.124556 0.000000 0.042831 11 H -0.231478 0.056731 0.347896 0.000000 0.102156 -0.100405 0.000000 -0.195975 0.000000 0.093819 12 H -0.233011 -0.034468 -0.342299 0.000000 0.113219 -0.064455 0.000000 -0.200209 0.000000 0.086990 13 H -0.221447 0.282545 -0.210235 0.000000 -0.092948 0.300833 0.000000 -0.000608 0.000000 0.093557 14 C 0.282052 0.108777 0.263185 0.000000 -0.284747 -0.070826 0.000000 0.083387 0.000000 0.201359 15 H -0.233011 0.034468 0.342299 0.000000 0.113219 -0.064455 0.000000 -0.200209 0.000000 0.086990 16 C 0.418161 -0.285246 -0.130050 0.000000 -0.167388 -0.260896 0.000000 0.124556 0.000000 0.042831 17 H -0.231478 -0.056731 -0.347896 0.000000 0.102156 -0.100405 0.000000 -0.195975 0.000000 0.093819 18 H -0.221447 -0.282545 0.210235 0.000000 -0.092948 0.300833 0.000000 -0.000608 0.000000 0.093557 19 C 0.267619 -0.029330 0.257076 0.000000 -0.275912 0.027113 0.000000 0.054258 0.000000 0.221655 20 H -0.231175 -0.006570 0.345022 0.000000 0.113264 0.013446 0.000000 -0.201799 0.000000 0.088535 ------------------------------------------------------------------------ Atomic electronic multipole moments from SCF equations (a.u.) for spin B ------------------------------------------------------------------------ atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C 0.100840 0.018420 -0.014737 0.000000 -0.248321 0.032675 0.000000 -0.199501 0.000000 0.447822 2 C 0.296428 -0.248006 -0.098870 0.000000 -0.083826 0.325578 0.000000 -0.170047 0.000000 0.253873 3 C 0.293030 0.053472 -0.258749 0.000000 -0.293067 0.062334 0.000000 0.040888 0.000000 0.252179 4 C 0.100840 -0.018420 0.014737 0.000000 -0.248322 0.032675 0.000000 -0.199501 0.000000 0.447823 5 C 0.296428 0.248006 0.098870 0.000000 -0.083826 0.325578 0.000000 -0.170047 0.000000 0.253873 6 H -0.235817 -0.292045 -0.185105 0.000000 -0.112111 -0.285726 0.000000 0.023359 0.000000 0.088753 7 H -0.233030 0.006648 -0.345486 0.000000 0.113466 0.013629 0.000000 -0.202182 0.000000 0.088717 8 H -0.235817 0.292045 0.185105 0.000000 -0.112111 -0.285726 0.000000 0.023359 0.000000 0.088753 9 C 0.276465 -0.063926 -0.271459 0.000000 -0.300207 -0.026899 0.000000 0.074400 0.000000 0.225806 10 C 0.716289 0.270209 0.119826 0.000000 -0.300978 -0.237000 0.000000 0.002981 0.000000 0.297997 11 H -0.245122 0.056910 0.350119 0.000000 0.102794 -0.100906 0.000000 -0.197197 0.000000 0.094403 12 H -0.233427 -0.034685 -0.342928 0.000000 0.113313 -0.064893 0.000000 -0.200693 0.000000 0.087381 13 H -0.235656 0.284359 -0.211868 0.000000 -0.093415 0.302987 0.000000 -0.000816 0.000000 0.094231 14 C 0.276465 0.063926 0.271459 0.000000 -0.300207 -0.026899 0.000000 0.074400 0.000000 0.225806 15 H -0.233427 0.034685 0.342928 0.000000 0.113313 -0.064893 0.000000 -0.200693 0.000000 0.087381 16 C 0.716289 -0.270209 -0.119826 0.000000 -0.300978 -0.237000 0.000000 0.002981 0.000000 0.297997 17 H -0.245122 -0.056910 -0.350119 0.000000 0.102794 -0.100906 0.000000 -0.197197 0.000000 0.094403 18 H -0.235656 -0.284359 0.211868 0.000000 -0.093415 0.302987 0.000000 -0.000816 0.000000 0.094231 19 C 0.293030 -0.053472 0.258749 0.000000 -0.293068 0.062334 0.000000 0.040888 0.000000 0.252179 20 H -0.233030 -0.006648 0.345486 0.000000 0.113466 0.013629 0.000000 -0.202182 0.000000 0.088717 ---------------------------------- MDC atomic charges (spinA + spinB) ---------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Given here are the atomic charges of both spins added. These should be compared to the values from a "normal" RESTRICTED calculation. Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C 0.021280 -0.127196 0.093323 2 C 0.558894 0.141995 0.026929 3 C 0.560649 0.147727 0.007886 4 C 0.021280 -0.127196 0.093323 5 C 0.558894 0.141995 0.026929 6 H -0.469443 -0.015708 0.047614 7 H -0.464206 0.001588 0.066915 8 H -0.469443 -0.015708 0.047614 9 C 0.558517 0.082057 0.026053 10 C 1.134449 0.425002 0.001455 11 H -0.476600 -0.088068 0.075423 12 H -0.466437 -0.006857 0.063881 13 H -0.457103 -0.060540 0.090521 14 C 0.558516 0.082057 0.026053 15 H -0.466437 -0.006857 0.063881 16 C 1.134450 0.425002 0.001455 17 H -0.476600 -0.088068 0.075423 18 H -0.457103 -0.060540 0.090521 19 C 0.560649 0.147727 0.007886 20 H -0.464206 0.001588 0.066915 -------------------------------- MDC spin density (spinA - spinB) -------------------------------- With an UNRESTRICTED calculation, there are two sets of atomic multipoles, one for the Alpha-electrons, and one for the Beta-electrons. For both sets, we get atomic charges. Reported here are the differences, which usually are regarded as spin densities. Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.180401 -0.152966 -0.188692 2 C -0.033962 -0.039229 -0.039686 3 C -0.025411 -0.031225 -0.028154 4 C -0.180401 -0.152966 -0.188692 5 C -0.033962 -0.039229 -0.039686 6 H 0.002191 -0.000442 0.011539 7 H 0.001855 -0.000486 0.011472 8 H 0.002191 -0.000442 0.011539 9 C 0.005587 -0.005794 0.013283 10 C -0.298128 -0.270933 -0.374167 11 H 0.013645 0.003638 0.045452 12 H 0.000416 -0.004373 0.007894 13 H 0.014209 0.001811 0.041058 14 C 0.005587 -0.005794 0.013283 15 H 0.000416 -0.004373 0.007894 16 C -0.298128 -0.270933 -0.374167 17 H 0.013645 0.003638 0.045452 18 H 0.014209 0.001811 0.041058 19 C -0.025411 -0.031225 -0.028154 20 H 0.001855 -0.000486 0.011472 --------------------------------------------- Represented total molecular multipole moments --------------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Reported here are the Molecular multipole moments of both spins added. They should be compared to the values from a "normal" RESTRICTED calculation. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 1.0000 0.0000 0.0000 0.0000 3.7291 -9.7943 0.0000 -25.2592 0.0000 21.5301 MDC-d 1.0000 0.0000 0.0000 0.0000 25.4553 -12.7742 0.0000 -9.3018 0.0000 -16.1535 MDC-q 1.0000 0.0000 0.0000 0.0000 25.5156 -11.3812 0.0000 -5.8707 0.0000 -19.6449 Fit.Dens. 1.0000 0.0000 0.0000 0.0000 25.5156 -11.5215 0.0000 -5.8707 0.0000 -19.6449 ========== S**2 value *** see also R. Bulo et al., J.Am.Chem.Soc., 124 (2002) 13903-13910, note (29) *** ========== exact expectation value Total S2 (S squared) 0.75000 0.75910 ============= Dipole Moment *** (Debye) *** ============= Vector : -0.00000163 -0.00000066 0.00000001 Magnitude: 0.00000176 This molecular dipole moment is calculated with analytic integration ************************************************************************************ Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin ************************************************************************************ ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 28.38197724 -11.62534225 -0.00000002 -4.53554655 -0.00000002 -23.84643069 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* ***** SPIN 1 ***** === A === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 -0.7085 -0.7078 -0.0078 0.0077 0.0065 0.0046 0.0000 -0.0004 0.0043 0.0066 2 0.0075 0.0073 -0.0038 0.0037 0.0053 0.0035 0.0000 -0.0001 0.0037 0.0051 3 -0.0007 -0.0005 -0.0029 0.0028 -0.0009 0.0004 0.0000 0.0000 -0.0031 -0.0029 4 0.0003 0.0002 0.0015 -0.0015 0.0033 0.0037 0.0000 0.0002 -0.0023 -0.0010 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0074 0.0073 0.0009 -0.0014 0.6974 0.6952 -0.0009 -0.0090 -0.1238 0.1348 7 -0.0047 -0.0044 0.0000 0.0000 -0.0082 -0.0080 0.0000 0.0001 -0.0034 0.0032 8 0.0000 -0.0002 0.0001 -0.0001 0.0014 0.0012 0.0000 -0.0001 0.0031 -0.0029 9 0.0036 0.0034 0.0000 -0.0001 0.0001 -0.0001 0.0000 0.0001 -0.0016 0.0016 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0071 0.0072 -0.0012 -0.0017 -0.1257 -0.1364 0.0056 0.0067 -0.6967 0.6953 12 0.0047 -0.0045 0.0001 0.0000 0.0060 0.0059 -0.0001 -0.0002 0.0065 -0.0062 13 -0.0030 0.0030 0.0001 0.0000 0.0031 0.0030 0.0000 -0.0001 -0.0004 0.0005 14 -0.0020 0.0017 -0.0001 -0.0001 -0.0020 -0.0018 0.0000 0.0000 -0.0006 0.0003 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.7078 -0.7085 0.0077 0.0078 -0.0065 0.0046 -0.0004 0.0001 -0.0043 0.0066 17 -0.0075 0.0073 0.0038 0.0038 -0.0053 0.0035 -0.0001 0.0001 -0.0037 0.0051 18 -0.0007 0.0005 -0.0028 -0.0029 -0.0009 -0.0004 0.0000 0.0000 -0.0031 0.0029 19 0.0003 -0.0002 0.0015 0.0015 0.0033 -0.0037 -0.0002 0.0000 -0.0023 0.0010 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0074 0.0074 -0.0009 -0.0014 -0.6972 0.6954 -0.0089 0.0018 0.1240 0.1347 22 0.0047 -0.0045 0.0000 0.0000 0.0082 -0.0080 0.0001 0.0000 0.0034 0.0032 23 0.0000 0.0002 0.0001 0.0001 0.0014 -0.0012 0.0001 0.0000 0.0031 0.0029 24 0.0036 -0.0034 0.0000 0.0001 0.0001 0.0001 -0.0001 0.0000 -0.0016 -0.0016 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0090 0.0091 0.7033 0.7123 -0.0008 0.0008 -0.0341 0.0051 -0.0010 0.0021 27 0.0039 -0.0040 -0.0074 -0.0075 0.0001 -0.0001 -0.0070 0.0011 0.0000 0.0000 28 0.0027 -0.0027 0.0011 0.0011 -0.0001 0.0002 0.0049 -0.0007 0.0000 -0.0001 29 -0.0017 0.0017 0.0004 0.0004 -0.0001 0.0002 0.0021 -0.0003 0.0001 -0.0001 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 -0.0263 -0.0267 0.0070 -0.0077 -0.9900 0.1481 0.0009 0.0071 32 -0.0001 0.0001 0.0054 0.0055 -0.0001 0.0002 0.0102 -0.0015 0.0000 -0.0001 33 -0.0001 0.0001 0.0035 0.0035 -0.0001 0.0001 0.0013 -0.0002 0.0000 0.0000 34 0.0002 -0.0002 0.0014 0.0014 0.0000 0.0000 0.0006 -0.0001 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0090 0.0091 -0.7123 0.7033 0.0008 0.0008 -0.0051 -0.0341 0.0010 0.0021 37 -0.0039 -0.0040 0.0075 -0.0074 -0.0001 -0.0001 -0.0011 -0.0070 0.0000 0.0000 38 0.0027 0.0027 0.0011 -0.0011 -0.0001 -0.0002 -0.0007 -0.0049 0.0000 0.0001 39 -0.0017 -0.0017 0.0004 -0.0004 -0.0001 -0.0002 -0.0003 -0.0021 0.0001 0.0001 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0000 0.0000 0.0267 -0.0263 -0.0070 -0.0077 -0.1481 -0.9900 -0.0009 0.0071 42 0.0001 0.0001 -0.0055 0.0054 0.0001 0.0002 0.0015 0.0102 0.0000 -0.0001 43 -0.0001 -0.0001 0.0035 -0.0035 -0.0001 -0.0001 -0.0002 -0.0013 0.0000 0.0000 44 0.0002 0.0002 0.0014 -0.0014 0.0000 0.0000 -0.0001 -0.0006 0.0000 0.0000 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0071 0.0072 0.0012 -0.0017 0.1257 -0.1365 0.0081 0.0034 0.6974 0.6946 47 -0.0047 -0.0045 -0.0001 0.0000 -0.0060 0.0059 -0.0002 0.0000 -0.0065 -0.0062 48 -0.0030 -0.0030 0.0001 0.0000 0.0031 -0.0030 0.0001 0.0000 -0.0004 -0.0005 49 -0.0020 -0.0017 -0.0001 0.0001 -0.0020 0.0018 0.0000 0.0000 -0.0006 -0.0003 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0001 -0.0001 -0.0047 -0.0048 0.0000 0.0000 0.0008 -0.0009 52 0.0000 0.0000 0.0000 0.0000 0.0009 0.0009 0.0000 0.0000 0.0047 -0.0048 53 0.0000 0.0000 -0.0001 -0.0001 0.0047 -0.0048 0.0000 0.0000 -0.0008 -0.0009 54 -0.0001 0.0001 0.0002 0.0002 -0.0002 0.0002 0.0068 -0.0010 0.0000 0.0000 55 0.0001 -0.0001 -0.0048 -0.0049 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0001 56 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0068 -0.0010 0.0000 -0.0001 57 -0.0001 -0.0001 0.0049 -0.0048 0.0000 0.0000 0.0000 0.0002 -0.0001 -0.0001 58 0.0001 0.0001 -0.0002 0.0002 0.0002 0.0002 0.0010 0.0068 0.0000 0.0000 59 0.0000 0.0000 -0.0002 0.0002 0.0000 0.0000 0.0010 0.0068 0.0000 -0.0001 60 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0009 -0.0001 0.0000 -0.0047 -0.0048 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 -0.0309 0.0272 0.0002 -0.0037 0.0209 -0.0129 0.0078 0.0019 0.0085 -0.0019 2 -0.2814 0.2891 0.0126 -0.0452 0.2681 -0.2231 0.1464 0.0283 0.1605 -0.0984 3 0.0399 0.0258 0.0913 0.0680 -0.0529 -0.0394 0.1335 -0.1301 -0.1489 -0.1126 4 -0.0216 -0.0106 -0.0423 0.1159 0.0445 0.1410 0.1719 0.1079 0.0396 0.0942 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0284 0.0122 -0.0109 0.0284 0.0171 0.0168 0.0107 0.0047 -0.0058 0.0036 7 -0.2343 0.1153 -0.1055 0.3168 0.2016 0.2340 0.1810 0.0933 -0.1684 0.0388 8 0.0451 0.0276 0.0454 -0.0553 0.0204 -0.0147 0.1390 0.0586 -0.0880 -0.1598 9 0.0399 -0.0616 -0.0092 0.0480 -0.0671 0.0691 -0.1355 -0.0636 -0.1841 -0.0510 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0284 -0.0107 -0.0122 0.0322 -0.0080 0.0011 -0.0202 -0.0074 -0.0009 0.0011 12 -0.2324 -0.1002 -0.1171 0.3571 -0.0928 0.0120 -0.3296 -0.1536 -0.0479 -0.0596 13 0.0082 0.0669 -0.0257 0.0460 0.0960 0.1647 0.0249 0.0081 -0.1478 0.0777 14 0.0596 0.0101 0.0301 -0.0250 0.0085 -0.0253 -0.0712 0.0093 -0.1448 -0.1786 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0309 -0.0272 0.0002 0.0037 -0.0209 -0.0129 0.0078 -0.0019 0.0085 -0.0019 17 -0.2814 -0.2891 0.0126 0.0452 -0.2681 -0.2231 0.1464 -0.0283 0.1605 -0.0984 18 -0.0399 0.0258 -0.0913 0.0680 -0.0529 0.0394 -0.1335 -0.1301 0.1489 0.1126 19 0.0216 -0.0106 0.0423 0.1159 0.0445 -0.1410 -0.1719 0.1079 -0.0396 -0.0942 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0284 -0.0122 -0.0109 -0.0284 -0.0171 0.0168 0.0107 -0.0047 -0.0058 0.0036 22 -0.2343 -0.1153 -0.1055 -0.3168 -0.2016 0.2340 0.1810 -0.0933 -0.1684 0.0388 23 -0.0451 0.0276 -0.0454 -0.0553 0.0204 0.0147 -0.1390 0.0586 0.0880 0.1598 24 -0.0399 -0.0616 0.0092 0.0480 -0.0671 -0.0691 0.1355 -0.0636 0.1841 0.0510 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0140 -0.0302 0.0314 -0.0005 0.0150 -0.0081 0.0002 0.0142 -0.0092 0.0047 27 -0.1216 -0.2801 0.3076 -0.0028 0.1531 -0.1508 0.0138 0.3040 -0.1871 0.1429 28 -0.0227 0.0012 -0.0721 0.0290 -0.1330 -0.1576 0.0543 0.0935 -0.0260 -0.1393 29 0.0236 0.0407 -0.0314 0.0151 -0.0010 -0.0255 -0.0689 0.0836 -0.0601 0.1626 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0068 -0.0205 0.0298 -0.0044 0.0260 0.0157 -0.0052 -0.0112 0.0058 0.0004 32 -0.0601 -0.1988 0.3124 -0.0456 0.3049 0.2450 -0.1097 -0.2629 0.1726 -0.0779 33 -0.0238 -0.0624 0.0755 -0.0078 0.0419 -0.0373 0.0332 0.1219 -0.1020 0.0805 34 -0.0052 -0.0181 0.0290 0.0024 0.0278 -0.0152 -0.0296 0.0800 -0.0512 0.2083 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0140 0.0302 0.0314 0.0005 -0.0150 -0.0081 0.0002 -0.0142 -0.0092 0.0047 37 -0.1216 0.2801 0.3076 0.0028 -0.1531 -0.1508 0.0138 -0.3040 -0.1871 0.1429 38 0.0227 0.0012 0.0721 0.0290 -0.1330 0.1576 -0.0543 0.0935 0.0260 0.1393 39 -0.0236 0.0407 0.0314 0.0151 -0.0010 0.0255 0.0689 0.0836 0.0601 -0.1626 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0068 0.0205 0.0298 0.0044 -0.0260 0.0157 -0.0052 0.0112 0.0058 0.0004 42 -0.0601 0.1988 0.3124 0.0456 -0.3049 0.2450 -0.1097 0.2629 0.1726 -0.0779 43 0.0238 -0.0624 -0.0755 -0.0078 0.0419 0.0373 -0.0332 0.1219 0.1020 -0.0805 44 0.0052 -0.0181 -0.0290 0.0024 0.0278 0.0152 0.0296 0.0800 0.0512 -0.2083 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0284 0.0107 -0.0122 -0.0322 0.0080 0.0011 -0.0202 0.0074 -0.0009 0.0011 47 -0.2324 0.1002 -0.1171 -0.3571 0.0928 0.0120 -0.3296 0.1536 -0.0479 -0.0596 48 -0.0082 0.0669 0.0257 0.0460 0.0960 -0.1647 -0.0249 0.0081 0.1478 -0.0777 49 -0.0596 0.0101 -0.0301 -0.0250 0.0085 0.0253 0.0712 0.0093 0.1448 0.1786 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0377 -0.0267 0.0154 -0.0791 -0.0474 -0.0933 -0.0838 -0.0484 0.1522 0.0935 52 0.0365 0.0222 0.0206 -0.0866 0.0228 0.0095 0.1478 0.0446 0.0958 0.1265 53 0.0377 0.0267 0.0154 0.0791 0.0474 -0.0933 -0.0838 0.0484 0.1522 0.0935 54 0.0110 0.0397 -0.0660 0.0141 -0.0696 -0.0905 0.0193 0.1473 -0.0931 0.1730 55 0.0206 0.0547 -0.0656 -0.0071 -0.0365 0.0668 0.0300 -0.1526 0.1065 -0.1414 56 0.0083 0.0342 -0.0629 0.0097 -0.0746 -0.0849 0.0537 0.1158 -0.0880 -0.0021 57 0.0206 -0.0547 -0.0656 0.0071 0.0365 0.0668 0.0300 0.1526 0.1065 -0.1414 58 0.0110 -0.0397 -0.0660 -0.0141 0.0696 -0.0905 0.0193 -0.1473 -0.0931 0.1730 59 0.0083 -0.0342 -0.0629 -0.0097 0.0746 -0.0849 0.0537 -0.1158 -0.0880 -0.0021 60 0.0365 -0.0222 0.0206 0.0866 -0.0228 0.0095 0.1478 -0.0446 0.0958 0.1265 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 0.0011 -0.0027 0.0013 0.0008 -0.0001 -0.0001 0.0005 0.0000 0.0019 -0.0025 2 0.0675 -0.1878 0.1490 0.0599 0.0170 0.0148 -0.0866 0.0000 -0.0536 0.0290 3 0.1907 0.0090 -0.0970 -0.0007 -0.1276 0.2005 -0.0022 0.0000 -0.1775 0.2909 4 0.1028 0.1728 0.2060 -0.0159 -0.0663 0.0819 -0.0930 0.0000 0.1521 0.0485 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3622 0.0000 0.0000 6 -0.0036 0.0024 0.0000 -0.0009 -0.0018 -0.0018 0.0010 0.0000 0.0003 0.0022 7 -0.1268 0.1633 -0.0422 0.0747 -0.0571 -0.0221 0.0293 0.0000 0.0347 0.0067 8 0.0839 0.1872 -0.1230 0.1314 0.2420 0.1967 -0.1382 0.0000 -0.0317 -0.2499 9 -0.1389 -0.0440 -0.2524 -0.0060 0.1259 -0.0995 0.1110 0.0000 -0.1269 -0.0206 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2862 0.0000 0.0000 11 0.0013 -0.0032 0.0004 -0.0014 -0.0024 -0.0008 0.0025 0.0000 -0.0010 -0.0001 12 0.0637 -0.1702 0.0708 -0.0831 -0.0671 0.0416 -0.0370 0.0000 -0.0101 0.0039 13 -0.1946 -0.1456 -0.0553 -0.0638 0.0022 -0.2296 0.1110 0.0000 -0.0292 0.2880 14 0.0589 -0.1476 0.1177 0.0307 0.3556 0.0267 -0.1837 0.0000 0.0707 0.0472 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2841 0.0000 0.0000 16 -0.0011 0.0027 -0.0013 0.0008 0.0001 0.0001 0.0005 0.0000 -0.0019 -0.0025 17 -0.0675 0.1878 -0.1490 0.0599 -0.0170 -0.0148 -0.0866 0.0000 0.0536 0.0290 18 0.1907 0.0090 -0.0970 0.0007 -0.1276 0.2005 0.0022 0.0000 -0.1775 -0.2909 19 0.1028 0.1728 0.2060 0.0159 -0.0663 0.0819 0.0930 0.0000 0.1521 -0.0485 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3622 0.0000 0.0000 21 0.0036 -0.0024 0.0000 -0.0009 0.0018 0.0018 0.0010 0.0000 -0.0003 0.0022 22 0.1268 -0.1633 0.0422 0.0747 0.0571 0.0221 0.0293 0.0000 -0.0347 0.0067 23 0.0839 0.1872 -0.1230 -0.1314 0.2420 0.1967 0.1382 0.0000 -0.0317 0.2499 24 -0.1389 -0.0440 -0.2524 0.0060 0.1259 -0.0995 -0.1110 0.0000 -0.1269 0.0206 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2862 0.0000 0.0000 26 -0.0017 -0.0040 -0.0001 -0.0045 -0.0012 0.0042 -0.0032 0.0000 0.0014 -0.0028 27 -0.0321 -0.0372 0.0175 -0.0631 -0.0068 -0.0118 0.0918 0.0000 -0.0209 0.0636 28 -0.0276 0.1926 0.1286 0.1451 0.0833 -0.2213 0.1719 0.0000 0.0545 0.1935 29 0.2426 -0.0382 -0.0371 0.2321 -0.0110 -0.1422 0.1455 0.0000 -0.2668 -0.1349 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1760 0.0000 0.0000 31 -0.0006 -0.0026 -0.0020 -0.0037 -0.0014 0.0039 -0.0031 0.0000 0.0001 -0.0019 32 0.0434 0.0638 -0.0051 0.0211 0.0152 0.0343 -0.0236 0.0000 0.0231 -0.0088 33 -0.1557 -0.1529 0.0062 -0.3294 -0.0631 0.2891 -0.0556 0.0000 -0.0607 -0.1501 34 0.1536 -0.1341 -0.2174 0.1154 -0.0661 -0.0113 -0.2963 0.0000 0.2661 0.0568 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 0.0000 0.0000 36 0.0017 0.0040 0.0001 -0.0045 0.0012 -0.0042 -0.0032 0.0000 -0.0014 -0.0028 37 0.0321 0.0372 -0.0175 -0.0631 0.0068 0.0118 0.0918 0.0000 0.0209 0.0636 38 -0.0276 0.1926 0.1286 -0.1451 0.0833 -0.2213 -0.1719 0.0000 0.0545 -0.1935 39 0.2426 -0.0382 -0.0371 -0.2321 -0.0110 -0.1422 -0.1455 0.0000 -0.2668 0.1349 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1760 0.0000 0.0000 41 0.0006 0.0026 0.0020 -0.0037 0.0014 -0.0039 -0.0031 0.0000 -0.0001 -0.0019 42 -0.0434 -0.0638 0.0051 0.0211 -0.0152 -0.0343 -0.0236 0.0000 -0.0231 -0.0088 43 -0.1557 -0.1529 0.0062 0.3294 -0.0631 0.2891 0.0556 0.0000 -0.0607 0.1501 44 0.1536 -0.1341 -0.2174 -0.1154 -0.0661 -0.0113 0.2963 0.0000 0.2661 -0.0568 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 0.0000 0.0000 46 -0.0013 0.0032 -0.0004 -0.0014 0.0024 0.0008 0.0025 0.0000 0.0010 -0.0001 47 -0.0637 0.1702 -0.0708 -0.0831 0.0671 -0.0416 -0.0370 0.0000 0.0101 0.0039 48 -0.1946 -0.1456 -0.0553 0.0638 0.0022 -0.2296 -0.1110 0.0000 -0.0292 -0.2880 49 0.0589 -0.1476 0.1177 -0.0307 0.3556 0.0267 0.1837 0.0000 0.0707 -0.0472 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2841 0.0000 0.0000 51 0.0484 -0.1643 0.2138 -0.1033 -0.1909 -0.0770 0.0067 0.0000 0.0426 0.2406 52 -0.0735 0.1813 -0.1193 0.0089 -0.2526 -0.0371 0.1637 0.0000 -0.0436 -0.0384 53 -0.0484 0.1643 -0.2138 -0.1033 0.1909 0.0770 0.0067 0.0000 -0.0426 0.2406 54 0.0605 -0.1222 -0.1645 0.0200 -0.0495 0.0279 -0.2421 0.0000 0.2336 0.0718 55 -0.1456 0.0402 -0.0016 -0.1510 -0.0081 0.1361 -0.1743 0.0000 0.2587 0.0812 56 -0.1499 -0.0559 0.0938 -0.2458 -0.0161 0.1761 0.1193 0.0000 -0.2035 -0.1440 57 0.1456 -0.0402 0.0016 -0.1510 0.0081 -0.1361 -0.1743 0.0000 -0.2587 0.0812 58 -0.0605 0.1222 0.1645 0.0200 0.0495 -0.0279 -0.2421 0.0000 -0.2336 0.0718 59 0.1499 0.0559 -0.0938 -0.2458 0.0161 -0.1761 0.1193 0.0000 0.2035 -0.1440 60 0.0735 -0.1813 0.1193 0.0089 0.2526 0.0371 0.1637 0.0000 0.0436 -0.0384 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.2974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.3844 -0.0232 0.0093 -0.3730 0.4350 0.0311 0.0051 -0.4827 -0.5266 6 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.2817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 -0.1408 -0.1791 -0.4592 -0.2063 -0.2897 0.5495 -0.2354 0.1995 0.4697 11 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 -0.2300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.1324 -0.1813 -0.4634 0.1916 -0.2462 -0.5819 0.2470 0.1633 -0.4682 16 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.2974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.3844 -0.0232 -0.0093 0.3730 0.4350 0.0311 -0.0051 -0.4827 0.5266 21 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 -0.2817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.1408 -0.1791 0.4592 0.2063 -0.2897 0.5495 0.2354 0.1995 -0.4697 26 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 -0.1789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.3536 0.3957 -0.0053 -0.2251 0.2539 -0.0068 -0.5346 0.5409 -0.2885 31 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.1407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.2551 0.4356 0.0088 -0.4354 -0.4376 -0.0087 0.5003 -0.3711 0.1510 36 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 -0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.1789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 -0.3536 0.3957 0.0053 0.2251 0.2539 -0.0068 0.5346 0.5409 0.2885 41 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 -0.1407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 -0.2551 0.4356 -0.0088 0.4354 -0.4376 -0.0087 -0.5003 -0.3711 -0.1510 46 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.2300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 -0.1324 -0.1813 0.4634 -0.1916 -0.2462 -0.5819 -0.2470 0.1633 0.4682 51 -0.1470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.2469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 -0.1470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 0.1872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 -0.0977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.1872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 -0.0977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.2469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0567 -0.0375 -0.0341 0.0301 0.0548 0.0520 0.0660 0.0136 0.0306 -0.0143 2 0.5221 0.3579 0.3323 -0.2657 -0.4863 -0.4768 -0.5841 -0.1052 -0.2839 0.1199 3 0.2429 0.1597 0.4568 0.2078 -0.1676 0.1193 0.2183 0.1394 0.2054 -0.1055 4 -0.1901 -0.3607 0.0888 0.0924 -0.3050 -0.1943 0.0064 -0.1433 0.1589 -0.2721 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0226 0.0147 0.0136 -0.0142 -0.0922 -0.0688 -0.0129 0.0122 -0.0259 -0.0605 7 0.1961 -0.1490 -0.1327 0.1145 0.8082 0.6211 0.1074 -0.0882 0.2408 0.5015 8 0.1275 0.0325 0.3414 0.3059 -0.0189 0.2253 0.1311 -0.0265 0.1102 -0.1362 9 0.1858 -0.2372 0.2296 0.0238 -0.1555 -0.1238 -0.3232 -0.2548 0.1139 0.0967 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0091 -0.0152 -0.0168 -0.0657 0.0345 0.0495 -0.0711 0.0294 0.0371 0.0541 12 0.0716 0.1503 0.1634 0.5714 -0.3060 -0.4654 0.6114 -0.2506 -0.3264 -0.4533 13 0.1033 -0.0486 0.3102 -0.1597 -0.2601 0.0865 -0.1838 0.1908 0.2159 -0.0953 14 0.2788 -0.3184 0.1318 0.0045 0.1113 -0.1207 0.0036 -0.3304 0.1108 0.1848 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0567 0.0375 0.0341 0.0301 0.0548 -0.0520 0.0660 -0.0136 -0.0306 -0.0143 17 0.5221 -0.3579 -0.3323 -0.2657 -0.4863 0.4768 -0.5841 0.1052 0.2839 0.1199 18 -0.2429 0.1597 0.4568 -0.2078 0.1676 0.1193 -0.2183 0.1394 0.2054 0.1055 19 0.1901 -0.3607 0.0888 -0.0924 0.3050 -0.1943 -0.0064 -0.1433 0.1589 0.2721 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0226 -0.0147 -0.0136 -0.0142 -0.0922 0.0688 -0.0129 -0.0122 0.0259 -0.0605 22 0.1961 0.1490 0.1327 0.1145 0.8082 -0.6211 0.1074 0.0882 -0.2408 0.5015 23 -0.1275 0.0325 0.3414 -0.3059 0.0189 0.2253 -0.1311 -0.0265 0.1102 0.1362 24 -0.1858 -0.2372 0.2296 -0.0238 0.1555 -0.1238 0.3232 -0.2548 0.1139 -0.0967 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0380 -0.0227 -0.0611 0.0331 -0.0197 0.0052 -0.0506 -0.0469 0.0492 0.0243 27 -0.3699 0.2139 0.5709 -0.2925 0.1802 -0.0444 0.4593 0.3831 -0.4358 -0.1724 28 -0.2773 0.2021 0.2930 -0.0444 0.2608 -0.1241 -0.0225 0.1203 0.1628 -0.1114 29 0.3557 -0.4101 -0.0261 -0.2841 0.0824 -0.0942 0.1389 0.2360 -0.0838 -0.0685 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0221 0.0095 0.0151 -0.0063 -0.0525 0.0516 0.0525 -0.0383 -0.0856 0.0700 32 0.2180 -0.0928 -0.1593 0.0659 0.4351 -0.4328 -0.4590 0.3098 0.7181 -0.5715 33 -0.0413 0.0138 0.0025 0.0868 -0.0517 0.1117 -0.0631 -0.3225 0.0289 0.4275 34 0.1825 -0.3346 -0.0205 -0.3093 -0.1271 0.1388 0.1954 0.1239 -0.1992 0.0008 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0380 0.0227 0.0611 0.0331 -0.0197 -0.0052 -0.0506 0.0469 -0.0492 0.0243 37 -0.3699 -0.2139 -0.5709 -0.2925 0.1802 0.0444 0.4593 -0.3831 0.4358 -0.1724 38 0.2773 0.2021 0.2930 0.0444 -0.2608 -0.1241 0.0225 0.1203 0.1628 0.1114 39 -0.3557 -0.4101 -0.0261 0.2841 -0.0824 -0.0942 -0.1389 0.2360 -0.0838 0.0685 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0221 -0.0095 -0.0151 -0.0063 -0.0525 -0.0516 0.0525 0.0383 0.0856 0.0700 42 0.2180 0.0928 0.1593 0.0659 0.4351 0.4328 -0.4590 -0.3098 -0.7181 -0.5715 43 0.0413 0.0138 0.0025 -0.0868 0.0517 0.1117 0.0631 -0.3225 0.0289 -0.4275 44 -0.1825 -0.3346 -0.0205 0.3093 0.1271 0.1388 -0.1954 0.1239 -0.1992 -0.0008 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0091 0.0152 0.0168 -0.0657 0.0345 -0.0495 -0.0711 -0.0294 -0.0371 0.0541 47 0.0716 -0.1503 -0.1634 0.5714 -0.3060 0.4654 0.6114 0.2506 0.3264 -0.4533 48 -0.1033 -0.0486 0.3102 0.1597 0.2601 0.0865 0.1838 0.1908 0.2159 0.0953 49 -0.2788 -0.3184 0.1318 -0.0045 -0.1113 -0.1207 -0.0036 -0.3304 0.1108 -0.1848 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.3691 -0.1867 0.3678 0.3076 0.3162 0.4479 0.0356 -0.1623 0.3526 0.2501 52 0.3499 -0.2471 0.2204 0.3667 -0.0739 -0.4111 0.3116 -0.4892 -0.0554 -0.0585 53 0.3691 0.1867 -0.3678 0.3076 0.3162 -0.4479 0.0356 0.1623 -0.3526 0.2501 54 -0.1261 0.3012 -0.0377 0.3282 0.3379 -0.3445 -0.4303 0.0593 0.5988 -0.3790 55 0.1027 -0.2984 0.3415 -0.4963 0.2303 -0.1025 0.3860 0.4493 -0.3054 -0.1253 56 0.3347 -0.3174 -0.1377 -0.2228 0.1978 -0.2446 -0.0903 0.4823 0.2404 -0.6026 57 0.1027 0.2984 -0.3415 -0.4963 0.2303 0.1025 0.3860 -0.4493 0.3054 -0.1253 58 -0.1261 -0.3012 0.0377 0.3282 0.3379 0.3445 -0.4303 -0.0593 -0.5988 -0.3790 59 0.3347 0.3174 0.1377 -0.2228 0.1978 0.2446 -0.0903 -0.4823 -0.2404 -0.6026 60 0.3499 0.2471 -0.2204 0.3667 -0.0739 0.4111 0.3116 0.4892 0.0554 -0.0585 MOs : 51 52 53 54 55 56 57 58 59 60 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0354 -0.0056 0.0015 -0.0556 -0.0640 0.0080 -0.0161 -0.0177 -0.0048 0.0381 2 -0.2580 0.0312 -0.0040 0.4062 0.4838 -0.0715 0.1278 0.1262 0.0356 -0.2664 3 0.5296 0.2454 -0.0468 -0.0028 0.0570 -0.1620 0.4147 -0.2665 -0.2666 0.5505 4 -0.3212 0.4768 -0.1275 -0.1653 0.1433 0.1861 -0.0571 -0.3842 -0.6336 -0.3608 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0207 0.0427 0.0159 -0.0737 0.0258 -0.0290 -0.0092 -0.0247 -0.0020 -0.0476 7 0.1650 -0.3168 -0.1366 0.5562 -0.2053 0.2193 0.0615 0.1697 0.0161 0.3379 8 -0.2109 -0.3938 -0.4499 -0.2991 0.0380 -0.3518 -0.3944 0.1834 0.2563 -0.5324 9 -0.2931 0.2770 -0.3749 0.5068 0.3148 0.2300 0.0502 -0.1053 -0.5514 -0.3437 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0017 0.0770 -0.0147 0.0446 0.0027 0.0233 0.0150 -0.0419 0.0026 0.0418 12 -0.0190 -0.5926 0.1253 -0.3414 -0.0040 -0.1686 -0.1102 0.2978 -0.0207 -0.2995 13 -0.2211 0.1152 0.0655 -0.7286 -0.0992 -0.3569 -0.3213 -0.1910 0.5945 -0.0412 14 -0.3734 -0.1267 0.5493 0.0260 -0.2419 0.3776 -0.0102 -0.1336 0.0439 0.6147 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0354 0.0056 0.0015 0.0556 0.0640 0.0080 -0.0161 0.0177 -0.0048 -0.0381 17 -0.2580 -0.0312 -0.0040 -0.4062 -0.4838 -0.0715 0.1278 -0.1262 0.0356 0.2664 18 -0.5296 0.2454 0.0468 -0.0028 0.0570 0.1620 -0.4147 -0.2665 0.2666 0.5505 19 0.3212 0.4768 0.1275 -0.1653 0.1433 -0.1861 0.0571 -0.3842 0.6336 -0.3608 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0207 -0.0427 0.0159 0.0737 -0.0258 -0.0290 -0.0092 0.0247 -0.0020 0.0476 22 0.1650 0.3168 -0.1366 -0.5562 0.2053 0.2193 0.0615 -0.1697 0.0161 -0.3379 23 0.2109 -0.3938 0.4499 -0.2991 0.0380 0.3518 0.3944 0.1834 -0.2563 -0.5324 24 0.2931 0.2770 0.3749 0.5068 0.3148 -0.2300 -0.0502 -0.1053 0.5514 -0.3437 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0742 0.0211 0.0377 -0.0470 0.0379 -0.0311 -0.0390 0.0565 -0.0262 -0.0087 27 -0.5967 -0.1418 -0.2827 0.3608 -0.2669 0.2213 0.2575 -0.3838 0.1701 0.0709 28 -0.0470 0.1293 0.2321 0.0157 0.3449 -0.1408 -0.6294 0.6168 -0.4284 0.3468 29 -0.0890 0.1624 0.1009 0.0333 -0.4359 -0.5378 0.2189 0.4569 -0.3101 -0.1513 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0221 0.0071 -0.0366 -0.0019 -0.0209 0.0291 0.0396 -0.0674 0.0422 -0.0125 32 0.1886 -0.0698 0.2734 0.0087 0.1538 -0.2014 -0.2700 0.4596 -0.2781 0.0755 33 0.0715 0.4393 0.3026 -0.1815 -0.0293 -0.4961 -0.2808 0.6433 -0.3781 0.0747 34 0.3231 -0.0946 -0.0282 -0.1457 0.6215 0.2596 -0.5560 0.1569 -0.1241 0.2306 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0742 -0.0211 0.0377 0.0470 -0.0379 -0.0311 -0.0390 -0.0565 -0.0262 0.0087 37 -0.5967 0.1418 -0.2827 -0.3608 0.2669 0.2213 0.2575 0.3838 0.1701 -0.0709 38 0.0470 0.1293 -0.2321 0.0157 0.3450 0.1408 0.6294 0.6168 0.4284 0.3468 39 0.0890 0.1624 -0.1009 0.0333 -0.4359 0.5378 -0.2189 0.4569 0.3101 -0.1513 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0221 -0.0071 -0.0366 0.0019 0.0209 0.0291 0.0396 0.0674 0.0422 0.0125 42 0.1886 0.0698 0.2734 -0.0087 -0.1538 -0.2014 -0.2700 -0.4596 -0.2781 -0.0755 43 -0.0715 0.4393 -0.3026 -0.1815 -0.0293 0.4961 0.2808 0.6433 0.3781 0.0747 44 -0.3231 -0.0946 0.0282 -0.1457 0.6215 -0.2596 0.5560 0.1569 0.1241 0.2306 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0017 -0.0770 -0.0147 -0.0446 -0.0027 0.0233 0.0150 0.0419 0.0026 -0.0418 47 -0.0190 0.5926 0.1253 0.3414 0.0040 -0.1686 -0.1102 -0.2978 -0.0207 0.2995 48 0.2211 0.1152 -0.0655 -0.7286 -0.0992 0.3569 0.3213 -0.1910 -0.5945 -0.0412 49 0.3734 -0.1267 -0.5493 0.0260 -0.2419 -0.3776 0.0102 -0.1336 -0.0439 0.6147 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 -0.1887 -0.2996 -0.5422 0.2668 0.0295 -0.0346 -0.2341 0.1194 -0.0511 -0.3115 52 -0.3072 -0.3681 0.5108 -0.1268 -0.1514 0.2358 -0.0605 0.0151 0.0151 0.3047 53 -0.1887 0.2996 -0.5422 -0.2668 -0.0295 -0.0346 -0.2341 -0.1194 -0.0511 0.3115 54 -0.1726 -0.0379 0.1534 0.1794 -0.4010 -0.2190 0.3522 -0.0065 0.0391 -0.1613 55 -0.3357 0.1195 -0.0421 0.2007 -0.3959 -0.3337 0.2099 0.2287 -0.1841 -0.0599 56 0.2232 -0.3903 -0.0961 0.0450 0.3759 0.3511 -0.1820 -0.1401 0.0637 0.0763 57 -0.3357 -0.1195 -0.0421 -0.2007 0.3959 -0.3337 0.2099 -0.2287 -0.1841 0.0599 58 -0.1726 0.0379 0.1534 -0.1794 0.4010 -0.2190 0.3522 0.0065 0.0391 0.1613 59 0.2232 0.3903 -0.0961 -0.0450 -0.3759 0.3511 -0.1820 0.1401 0.0637 -0.0763 60 -0.3072 0.3681 0.5108 0.1268 0.1514 0.2358 -0.0605 -0.0151 0.0151 -0.3047 ***** SPIN 2 ***** === A === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 -0.7085 -0.7078 -0.0085 0.0085 0.0069 0.0047 0.0045 -0.0070 0.0000 -0.0002 2 0.0073 0.0071 -0.0038 0.0037 0.0054 0.0034 0.0036 -0.0052 0.0000 0.0000 3 -0.0007 -0.0005 -0.0029 0.0028 -0.0009 0.0005 -0.0031 0.0029 0.0000 0.0000 4 0.0003 0.0002 0.0015 -0.0015 0.0032 0.0037 -0.0023 0.0010 0.0000 0.0002 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0077 0.0077 0.0009 -0.0013 0.6957 0.6932 -0.1335 -0.1452 0.0000 -0.0023 7 -0.0047 -0.0044 0.0000 0.0000 -0.0082 -0.0080 -0.0033 -0.0030 0.0000 -0.0001 8 0.0000 -0.0002 0.0001 -0.0001 0.0014 0.0012 0.0031 0.0029 0.0000 -0.0001 9 0.0036 0.0034 0.0000 -0.0001 0.0001 -0.0001 -0.0016 -0.0016 0.0000 0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0074 0.0075 -0.0011 -0.0016 -0.1353 -0.1469 -0.6949 -0.6932 -0.0006 -0.0006 12 0.0047 -0.0044 0.0001 0.0000 0.0061 0.0060 0.0064 0.0061 0.0000 0.0000 13 -0.0030 0.0030 0.0001 0.0000 0.0031 0.0030 -0.0005 -0.0005 0.0000 0.0000 14 -0.0020 0.0017 -0.0001 -0.0002 -0.0020 -0.0018 -0.0005 -0.0002 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.7078 -0.7085 0.0084 0.0086 -0.0069 0.0047 -0.0045 -0.0070 -0.0002 0.0000 17 -0.0073 0.0071 0.0037 0.0038 -0.0054 0.0034 -0.0036 -0.0052 0.0000 0.0000 18 -0.0007 0.0005 -0.0028 -0.0029 -0.0009 -0.0005 -0.0031 -0.0029 0.0000 0.0000 19 0.0003 -0.0002 0.0015 0.0015 0.0032 -0.0037 -0.0023 -0.0010 -0.0002 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0077 0.0077 -0.0009 -0.0013 -0.6955 0.6933 0.1336 -0.1451 -0.0023 -0.0004 22 0.0047 -0.0044 0.0000 0.0000 0.0082 -0.0080 0.0033 -0.0030 -0.0001 0.0000 23 0.0000 0.0002 0.0001 0.0001 0.0014 -0.0012 0.0031 -0.0029 0.0001 0.0000 24 0.0036 -0.0034 0.0000 0.0001 0.0001 0.0001 -0.0016 0.0016 -0.0001 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0098 0.0098 0.7036 0.7126 -0.0010 0.0009 -0.0009 -0.0017 -0.0167 -0.0016 27 0.0039 -0.0039 -0.0073 -0.0074 0.0000 0.0000 0.0000 0.0001 -0.0071 -0.0007 28 0.0027 -0.0027 0.0010 0.0010 -0.0001 0.0001 0.0000 0.0000 0.0049 0.0005 29 -0.0016 0.0017 0.0004 0.0004 -0.0001 0.0001 0.0001 0.0001 0.0021 0.0002 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 -0.0139 -0.0141 0.0015 -0.0016 -0.0002 0.0012 -0.9970 -0.0953 32 -0.0001 0.0001 0.0053 0.0054 -0.0001 0.0001 0.0000 0.0000 0.0100 0.0010 33 -0.0001 0.0001 0.0035 0.0035 -0.0001 0.0001 0.0000 0.0000 0.0014 0.0001 34 0.0002 -0.0002 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0006 0.0001 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0098 0.0098 -0.7126 0.7036 0.0010 0.0009 0.0009 -0.0017 0.0016 -0.0167 37 -0.0039 -0.0039 0.0074 -0.0073 0.0000 0.0000 0.0000 0.0001 0.0007 -0.0071 38 0.0027 0.0027 0.0010 -0.0010 -0.0001 -0.0001 0.0000 0.0000 0.0005 -0.0049 39 -0.0016 -0.0016 0.0004 -0.0004 -0.0001 -0.0001 0.0001 -0.0001 0.0002 -0.0021 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 0.0000 0.0000 0.0141 -0.0139 -0.0015 -0.0016 0.0002 0.0012 0.0953 -0.9970 42 0.0001 0.0001 -0.0054 0.0053 0.0001 0.0001 0.0000 0.0000 -0.0010 0.0100 43 -0.0001 -0.0001 0.0035 -0.0035 -0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0014 44 0.0002 0.0002 0.0014 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0006 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0075 0.0075 0.0012 -0.0016 0.1353 -0.1469 0.6956 -0.6925 -0.0004 -0.0007 47 -0.0047 -0.0044 -0.0001 0.0000 -0.0061 0.0060 -0.0064 0.0061 0.0000 0.0000 48 -0.0030 -0.0030 0.0001 0.0000 0.0031 -0.0030 -0.0005 0.0005 0.0000 0.0000 49 -0.0020 -0.0017 -0.0001 0.0001 -0.0020 0.0018 -0.0005 0.0002 0.0000 0.0000 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0000 0.0000 0.0001 -0.0001 -0.0047 -0.0047 0.0009 0.0010 0.0000 -0.0001 52 0.0001 0.0000 0.0000 0.0000 0.0009 0.0010 0.0047 0.0047 0.0000 0.0000 53 0.0000 0.0000 -0.0001 -0.0001 0.0047 -0.0047 -0.0009 0.0010 -0.0001 0.0000 54 -0.0001 0.0001 0.0001 0.0001 -0.0001 0.0001 0.0000 0.0000 0.0067 0.0006 55 0.0001 -0.0001 -0.0048 -0.0049 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 56 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0067 0.0006 57 -0.0001 -0.0001 0.0049 -0.0048 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0001 58 0.0001 0.0001 -0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 -0.0006 0.0067 59 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0067 60 -0.0001 0.0000 0.0000 0.0000 -0.0009 0.0010 -0.0047 0.0047 0.0000 0.0000 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 -0.0312 0.0277 -0.0010 -0.0029 0.0211 -0.0131 0.0088 0.0019 0.0089 -0.0022 2 -0.2741 0.2859 -0.0211 -0.0336 0.2629 -0.2146 0.1560 0.0259 0.1544 -0.1006 3 0.0397 0.0276 -0.0942 0.0655 -0.0577 -0.0295 0.1315 -0.1263 -0.1501 -0.1084 4 -0.0214 -0.0118 0.0442 0.1157 0.0408 0.1456 0.1643 0.1079 0.0404 0.0922 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0285 0.0120 0.0110 0.0291 0.0159 0.0171 0.0100 0.0047 -0.0058 0.0037 7 -0.2377 0.1168 0.1070 0.3235 0.1926 0.2372 0.1721 0.0930 -0.1656 0.0427 8 0.0466 0.0284 -0.0474 -0.0553 0.0234 -0.0063 0.1389 0.0612 -0.0934 -0.1587 9 0.0391 -0.0623 0.0115 0.0466 -0.0694 0.0658 -0.1400 -0.0638 -0.1849 -0.0464 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0284 -0.0107 0.0122 0.0319 -0.0091 -0.0001 -0.0200 -0.0073 -0.0008 0.0010 12 -0.2364 -0.1024 0.1185 0.3537 -0.1100 -0.0073 -0.3267 -0.1538 -0.0432 -0.0604 13 0.0068 0.0681 0.0289 0.0509 0.0958 0.1671 0.0156 0.0057 -0.1461 0.0821 14 0.0605 0.0098 -0.0305 -0.0246 0.0089 -0.0262 -0.0733 0.0087 -0.1489 -0.1772 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0312 -0.0277 -0.0010 0.0029 -0.0211 -0.0131 0.0088 -0.0019 0.0089 -0.0022 17 -0.2741 -0.2859 -0.0211 0.0336 -0.2629 -0.2146 0.1560 -0.0259 0.1544 -0.1006 18 -0.0397 0.0276 0.0942 0.0655 -0.0577 0.0295 -0.1315 -0.1263 0.1501 0.1084 19 0.0214 -0.0118 -0.0442 0.1157 0.0408 -0.1456 -0.1643 0.1079 -0.0404 -0.0922 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0285 -0.0120 0.0110 -0.0291 -0.0159 0.0171 0.0100 -0.0047 -0.0058 0.0037 22 -0.2377 -0.1168 0.1070 -0.3235 -0.1926 0.2372 0.1721 -0.0930 -0.1656 0.0427 23 -0.0466 0.0284 0.0474 -0.0553 0.0234 0.0063 -0.1389 0.0612 0.0934 0.1587 24 -0.0391 -0.0623 -0.0115 0.0466 -0.0694 -0.0658 0.1400 -0.0638 0.1849 0.0464 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -0.0135 -0.0297 -0.0313 -0.0001 0.0152 -0.0072 0.0001 0.0136 -0.0089 0.0048 27 -0.1222 -0.2871 -0.3196 0.0013 0.1634 -0.1388 0.0153 0.2954 -0.1798 0.1451 28 -0.0238 -0.0020 0.0678 0.0243 -0.1355 -0.1611 0.0637 0.1001 -0.0325 -0.1365 29 0.0236 0.0409 0.0315 0.0151 -0.0008 -0.0292 -0.0690 0.0870 -0.0597 0.1677 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0067 -0.0206 -0.0300 -0.0036 0.0269 0.0170 -0.0065 -0.0128 0.0069 -0.0001 32 -0.0556 -0.1870 -0.2945 -0.0335 0.2959 0.2414 -0.1191 -0.2628 0.1725 -0.0797 33 -0.0232 -0.0623 -0.0762 -0.0065 0.0434 -0.0322 0.0329 0.1161 -0.0970 0.0785 34 -0.0051 -0.0179 -0.0291 0.0032 0.0286 -0.0147 -0.0295 0.0780 -0.0472 0.2042 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 -0.0135 0.0297 -0.0313 0.0001 -0.0152 -0.0072 0.0001 -0.0136 -0.0089 0.0048 37 -0.1222 0.2871 -0.3196 -0.0013 -0.1634 -0.1388 0.0153 -0.2954 -0.1798 0.1451 38 0.0238 -0.0020 -0.0678 0.0243 -0.1355 0.1611 -0.0637 0.1001 0.0325 0.1365 39 -0.0236 0.0409 -0.0315 0.0151 -0.0008 0.0292 0.0690 0.0870 0.0597 -0.1677 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0067 0.0206 -0.0300 0.0036 -0.0269 0.0170 -0.0065 0.0128 0.0069 -0.0001 42 -0.0556 0.1870 -0.2945 0.0335 -0.2959 0.2414 -0.1191 0.2628 0.1725 -0.0797 43 0.0232 -0.0623 0.0762 -0.0065 0.0434 0.0322 -0.0329 0.1161 0.0970 -0.0785 44 0.0051 -0.0179 0.0291 0.0032 0.0286 0.0147 0.0295 0.0780 0.0472 -0.2042 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0284 0.0107 0.0122 -0.0319 0.0091 -0.0001 -0.0200 0.0073 -0.0008 0.0010 47 -0.2364 0.1024 0.1185 -0.3537 0.1100 -0.0073 -0.3267 0.1538 -0.0432 -0.0604 48 -0.0068 0.0681 -0.0289 0.0509 0.0958 -0.1671 -0.0156 0.0057 0.1461 -0.0821 49 -0.0605 0.0098 0.0305 -0.0246 0.0089 0.0262 0.0733 0.0087 0.1489 0.1772 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.0389 -0.0277 -0.0159 -0.0813 -0.0462 -0.0983 -0.0802 -0.0504 0.1553 0.0907 52 0.0377 0.0232 -0.0211 -0.0865 0.0279 0.0166 0.1492 0.0455 0.0970 0.1269 53 0.0389 0.0277 -0.0159 0.0813 0.0462 -0.0983 -0.0802 0.0504 0.1553 0.0907 54 0.0109 0.0398 0.0660 0.0119 -0.0719 -0.0942 0.0244 0.1530 -0.0946 0.1762 55 0.0208 0.0569 0.0695 -0.0080 -0.0397 0.0654 0.0294 -0.1526 0.1047 -0.1464 56 0.0082 0.0341 0.0629 0.0072 -0.0774 -0.0873 0.0595 0.1202 -0.0913 -0.0002 57 0.0208 -0.0569 0.0695 0.0080 0.0397 0.0654 0.0294 0.1526 0.1047 -0.1464 58 0.0109 -0.0398 0.0660 -0.0119 0.0719 -0.0942 0.0244 -0.1530 -0.0946 0.1762 59 0.0082 -0.0341 0.0629 -0.0072 0.0774 -0.0873 0.0595 -0.1202 -0.0913 -0.0002 60 0.0377 -0.0232 -0.0211 0.0865 -0.0279 0.0166 0.1492 -0.0455 0.0970 0.1269 MOs : 21 22 23 24 25 26 27 28 29 30 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CF+SFO 1 0.0013 -0.0032 0.0016 -0.0010 0.0000 0.0000 0.0002 0.0000 -0.0018 -0.0026 2 0.0700 -0.1913 0.1410 -0.0604 0.0184 0.0150 -0.0852 0.0000 0.0519 0.0308 3 0.1903 0.0182 -0.0969 0.0044 -0.1187 0.2033 -0.0010 0.0000 0.1758 0.2888 4 0.0994 0.1648 0.2123 0.0160 -0.0604 0.0850 -0.0948 0.0000 -0.1505 0.0338 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3471 0.0000 0.0000 6 -0.0037 0.0024 0.0000 0.0009 -0.0019 -0.0017 0.0010 0.0000 -0.0003 0.0021 7 -0.1280 0.1607 -0.0302 -0.0739 -0.0580 -0.0187 0.0272 0.0000 -0.0350 0.0083 8 0.0828 0.1938 -0.1176 -0.1338 0.2499 0.1815 -0.1374 0.0000 0.0331 -0.2461 9 -0.1384 -0.0349 -0.2566 0.0077 0.1190 -0.1075 0.1141 0.0000 0.1270 -0.0066 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2958 0.0000 0.0000 11 0.0015 -0.0032 0.0004 0.0014 -0.0024 -0.0007 0.0025 0.0000 0.0009 0.0000 12 0.0672 -0.1664 0.0620 0.0826 -0.0661 0.0477 -0.0359 0.0000 0.0100 0.0018 13 -0.1934 -0.1494 -0.0586 0.0684 -0.0084 -0.2290 0.1112 0.0000 0.0281 0.2866 14 0.0631 -0.1520 0.1093 -0.0299 0.3574 0.0095 -0.1823 0.0000 -0.0693 0.0371 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2949 0.0000 0.0000 16 -0.0013 0.0032 -0.0016 -0.0010 0.0000 0.0000 0.0002 0.0000 0.0018 -0.0026 17 -0.0700 0.1913 -0.1410 -0.0604 -0.0184 -0.0150 -0.0852 0.0000 -0.0519 0.0308 18 0.1903 0.0182 -0.0969 -0.0044 -0.1187 0.2033 0.0010 0.0000 0.1758 -0.2888 19 0.0994 0.1648 0.2123 -0.0160 -0.0604 0.0850 0.0948 0.0000 -0.1505 -0.0338 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3471 0.0000 0.0000 21 0.0037 -0.0024 0.0000 0.0009 0.0019 0.0017 0.0010 0.0000 0.0003 0.0021 22 0.1280 -0.1607 0.0302 -0.0739 0.0580 0.0187 0.0272 0.0000 0.0350 0.0083 23 0.0828 0.1938 -0.1176 0.1338 0.2499 0.1815 0.1374 0.0000 0.0331 0.2461 24 -0.1384 -0.0349 -0.2566 -0.0077 0.1190 -0.1075 -0.1141 0.0000 0.1270 0.0066 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2958 0.0000 0.0000 26 -0.0016 -0.0041 -0.0002 0.0045 -0.0009 0.0043 -0.0032 0.0000 -0.0012 -0.0029 27 -0.0345 -0.0401 0.0155 0.0679 -0.0078 -0.0077 0.0877 0.0000 0.0177 0.0637 28 -0.0310 0.1865 0.1367 -0.1461 0.0731 -0.2292 0.1743 0.0000 -0.0558 0.1995 29 0.2448 -0.0367 -0.0398 -0.2338 -0.0218 -0.1440 0.1428 0.0000 0.2647 -0.1419 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 0.0000 0.0000 31 -0.0003 -0.0022 -0.0022 0.0036 -0.0011 0.0042 -0.0032 0.0000 -0.0002 -0.0020 32 0.0440 0.0650 -0.0032 -0.0210 0.0168 0.0339 -0.0229 0.0000 -0.0222 -0.0081 33 -0.1522 -0.1520 0.0006 0.3253 -0.0466 0.2899 -0.0550 0.0000 0.0625 -0.1521 34 0.1495 -0.1226 -0.2185 -0.1096 -0.0677 -0.0045 -0.2941 0.0000 -0.2643 0.0636 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0821 0.0000 0.0000 36 0.0016 0.0041 0.0002 0.0045 0.0009 -0.0043 -0.0032 0.0000 0.0012 -0.0029 37 0.0345 0.0401 -0.0155 0.0679 0.0078 0.0077 0.0877 0.0000 -0.0177 0.0637 38 -0.0310 0.1865 0.1367 0.1461 0.0731 -0.2292 -0.1743 0.0000 -0.0558 -0.1995 39 0.2448 -0.0367 -0.0398 0.2338 -0.0218 -0.1440 -0.1428 0.0000 0.2647 0.1419 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 0.0000 0.0000 41 0.0003 0.0022 0.0022 0.0036 0.0011 -0.0042 -0.0032 0.0000 0.0002 -0.0020 42 -0.0440 -0.0650 0.0032 -0.0210 -0.0168 -0.0339 -0.0229 0.0000 0.0222 -0.0081 43 -0.1522 -0.1520 0.0006 -0.3253 -0.0466 0.2899 0.0550 0.0000 0.0625 0.1521 44 0.1495 -0.1226 -0.2185 0.1096 -0.0677 -0.0045 0.2941 0.0000 -0.2643 -0.0636 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0821 0.0000 0.0000 46 -0.0015 0.0032 -0.0004 0.0014 0.0024 0.0007 0.0025 0.0000 -0.0009 0.0000 47 -0.0672 0.1664 -0.0620 0.0826 0.0661 -0.0477 -0.0359 0.0000 -0.0100 0.0018 48 -0.1934 -0.1494 -0.0586 -0.0684 -0.0084 -0.2290 -0.1112 0.0000 0.0281 -0.2866 49 0.0631 -0.1520 0.1093 0.0299 0.3574 0.0095 0.1823 0.0000 -0.0693 -0.0371 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2949 0.0000 0.0000 51 0.0499 -0.1731 0.2090 0.1054 -0.1932 -0.0654 0.0057 0.0000 -0.0435 0.2317 52 -0.0786 0.1845 -0.1102 -0.0093 -0.2551 -0.0260 0.1637 0.0000 0.0429 -0.0262 53 -0.0499 0.1731 -0.2090 0.1054 0.1932 0.0654 0.0057 0.0000 0.0435 0.2317 54 0.0590 -0.1182 -0.1708 -0.0167 -0.0503 0.0328 -0.2469 0.0000 -0.2381 0.0793 55 -0.1469 0.0417 0.0014 0.1512 0.0015 0.1376 -0.1707 0.0000 -0.2561 0.0891 56 -0.1513 -0.0628 0.0931 0.2484 -0.0063 0.1783 0.1222 0.0000 0.2095 -0.1536 57 0.1469 -0.0417 -0.0014 0.1512 -0.0015 -0.1376 -0.1707 0.0000 0.2561 0.0891 58 -0.0590 0.1182 0.1708 -0.0167 0.0503 -0.0328 -0.2469 0.0000 0.2381 0.0793 59 0.1513 0.0628 -0.0931 0.2484 0.0063 -0.1783 0.1222 0.0000 -0.2095 -0.1536 60 0.0786 -0.1845 0.1102 -0.0093 0.2551 0.0260 0.1637 0.0000 -0.0429 -0.0262 MOs : 31 32 33 34 35 36 37 38 39 40 occup: 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.2981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.3778 0.0000 0.0062 -0.3640 -0.4460 -0.0356 0.0291 0.4840 -0.5368 6 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.2830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.1446 -0.1866 -0.4593 -0.2218 0.2812 -0.5481 -0.2363 -0.1946 0.4608 11 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 -0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 -0.1381 -0.1891 -0.4633 0.2114 0.2267 0.5829 0.2467 -0.1599 -0.4581 16 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.2981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 -0.3778 0.0000 -0.0062 0.3640 -0.4460 -0.0356 -0.0291 0.4840 0.5368 21 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 -0.2830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 -0.1446 -0.1866 0.4593 0.2218 0.2812 -0.5481 0.2363 -0.1946 -0.4608 26 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29 -0.1722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 -0.3734 0.4340 -0.0046 -0.2622 -0.2177 0.0050 -0.5005 -0.5266 -0.2933 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 -0.2305 0.3917 0.0072 -0.4045 0.4615 0.0138 0.5329 0.3931 0.1645 36 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38 -0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.1722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.3734 0.4340 0.0046 0.2622 -0.2177 0.0050 0.5005 -0.5266 0.2933 41 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44 -0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45 0.0000 0.2305 0.3917 -0.0072 0.4045 0.4615 0.0138 -0.5329 0.3931 -0.1645 46 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.1381 -0.1891 0.4633 -0.2114 0.2267 0.5829 -0.2467 -0.1599 0.4581 51 -0.1590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52 0.2477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53 -0.1590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55 0.1830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56 -0.0932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57 0.1830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59 -0.0932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60 0.2477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 MOs : 41 42 43 44 45 46 47 48 49 50 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0539 -0.0347 0.0343 -0.0229 0.0572 -0.0529 -0.0681 0.0093 -0.0304 0.0125 2 0.5000 0.3329 -0.3369 0.2037 -0.5107 0.4897 0.6060 -0.0668 0.2819 -0.1057 3 0.2489 0.1445 -0.4679 -0.2085 -0.1589 -0.1202 -0.2134 0.1106 -0.2052 0.0862 4 -0.1915 -0.3643 -0.0680 -0.1233 -0.2912 0.1859 -0.0285 -0.1522 -0.1535 0.2698 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0243 0.0135 -0.0131 0.0047 -0.0942 0.0699 0.0098 0.0166 0.0219 0.0590 7 0.2108 -0.1368 0.1290 -0.0311 0.8237 -0.6319 -0.0812 -0.1289 -0.2078 -0.4880 8 0.1366 0.0208 -0.3498 -0.3002 0.0116 -0.2277 -0.1429 -0.0482 -0.0916 0.1429 9 0.1778 -0.2501 -0.2126 -0.0486 -0.1426 0.1141 0.3286 -0.2619 -0.0911 -0.0832 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0115 -0.0133 0.0168 0.0659 0.0292 -0.0518 0.0750 0.0250 -0.0389 -0.0517 12 0.0928 0.1323 -0.1636 -0.5743 -0.2588 0.4857 -0.6444 -0.2108 0.3392 0.4329 13 0.0924 -0.0544 -0.3146 0.1272 -0.2771 -0.0900 0.1802 0.1627 -0.2246 0.1017 14 0.2816 -0.3260 -0.1163 0.0069 0.1160 0.1263 0.0015 -0.3424 -0.0756 -0.1748 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0539 0.0347 -0.0343 -0.0229 0.0572 0.0529 -0.0681 -0.0093 0.0304 0.0125 17 0.5000 -0.3329 0.3369 0.2037 -0.5107 -0.4897 0.6060 0.0668 -0.2819 -0.1057 18 -0.2489 0.1445 -0.4679 0.2085 0.1589 -0.1202 0.2134 0.1106 -0.2052 -0.0862 19 0.1915 -0.3643 -0.0680 0.1233 0.2912 0.1859 0.0285 -0.1522 -0.1535 -0.2698 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0243 -0.0135 0.0131 0.0047 -0.0942 -0.0699 0.0098 -0.0166 -0.0219 0.0590 22 0.2108 0.1368 -0.1290 -0.0311 0.8237 0.6319 -0.0812 0.1289 0.2078 -0.4880 23 -0.1366 0.0208 -0.3498 0.3002 -0.0116 -0.2277 0.1429 -0.0482 -0.0916 -0.1429 24 -0.1778 -0.2501 -0.2126 0.0486 0.1426 0.1141 -0.3286 -0.2619 -0.0911 0.0832 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0365 -0.0191 0.0614 -0.0358 -0.0179 -0.0075 0.0517 -0.0518 -0.0436 -0.0248 27 -0.3557 0.1802 -0.5728 0.3173 0.1637 0.0648 -0.4679 0.4270 0.3910 0.1743 28 -0.2780 0.1899 -0.3051 0.0666 0.2515 0.1155 0.0059 0.1005 -0.1651 0.1115 29 0.3535 -0.4100 0.0420 0.3044 0.0486 0.0883 -0.1285 0.2516 0.0519 0.0669 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0204 0.0084 -0.0139 0.0015 -0.0500 -0.0465 -0.0504 -0.0284 0.0912 -0.0717 32 0.2056 -0.0820 0.1507 -0.0273 0.4195 0.3942 0.4465 0.2290 -0.7710 0.5914 33 -0.0437 0.0165 -0.0043 -0.0951 -0.0379 -0.1082 0.0636 -0.3193 0.0258 -0.4327 34 0.1815 -0.3327 0.0377 0.3033 -0.1663 -0.1429 -0.1763 0.1436 0.1871 -0.0221 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0365 0.0191 -0.0614 -0.0358 -0.0179 0.0075 0.0517 0.0518 0.0436 -0.0248 37 -0.3557 -0.1801 0.5728 0.3173 0.1637 -0.0648 -0.4679 -0.4270 -0.3910 0.1743 38 0.2780 0.1899 -0.3051 -0.0666 -0.2515 0.1155 -0.0059 0.1005 -0.1651 -0.1115 39 -0.3535 -0.4100 0.0420 -0.3044 -0.0486 0.0883 0.1285 0.2516 0.0519 -0.0669 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0204 -0.0084 0.0139 0.0015 -0.0500 0.0465 -0.0504 0.0284 -0.0912 -0.0717 42 0.2056 0.0820 -0.1507 -0.0273 0.4195 -0.3942 0.4465 -0.2290 0.7710 0.5914 43 0.0437 0.0165 -0.0043 0.0951 0.0379 -0.1082 -0.0636 -0.3193 0.0258 0.4327 44 -0.1815 -0.3327 0.0377 -0.3033 0.1663 -0.1429 0.1763 0.1436 0.1871 0.0221 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 -0.0115 0.0133 -0.0168 0.0659 0.0292 0.0518 0.0750 -0.0250 0.0389 -0.0517 47 0.0928 -0.1323 0.1636 -0.5743 -0.2588 -0.4857 -0.6444 0.2108 -0.3392 0.4329 48 -0.0924 -0.0544 -0.3146 -0.1272 0.2771 -0.0900 -0.1802 0.1627 -0.2246 -0.1017 49 -0.2816 -0.3260 -0.1163 -0.0069 -0.1160 0.1263 -0.0015 -0.3424 -0.0756 0.1748 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 0.3805 -0.1967 -0.3689 -0.2713 0.3526 -0.4609 -0.0245 -0.2145 -0.3098 -0.2326 52 0.3640 -0.2651 -0.2030 -0.3577 -0.0391 0.4242 -0.3224 -0.4785 0.0974 0.0566 53 0.3805 0.1967 0.3689 -0.2713 0.3526 0.4609 -0.0245 0.2145 0.3098 -0.2326 54 -0.1309 0.3014 0.0150 -0.3019 0.3620 0.3235 0.3997 -0.0080 -0.6117 0.4053 55 0.1092 -0.3194 -0.3250 0.5333 0.1814 0.1062 -0.3764 0.4864 0.2493 0.1232 56 0.3254 -0.3077 0.1454 0.2452 0.1537 0.2167 0.0959 0.4465 -0.3155 0.6010 57 0.1092 0.3194 0.3250 0.5333 0.1814 -0.1062 -0.3764 -0.4864 -0.2493 0.1232 58 -0.1309 -0.3014 -0.0150 -0.3019 0.3620 -0.3235 0.3997 0.0080 0.6117 0.4053 59 0.3254 0.3077 -0.1454 0.2452 0.1537 -0.2167 0.0959 -0.4465 0.3155 0.6010 60 0.3640 0.2651 0.2030 -0.3577 -0.0391 -0.4242 -0.3224 0.4785 -0.0974 0.0566 MOs : 51 52 53 54 55 56 57 58 59 60 occup: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0374 -0.0064 0.0016 0.0554 0.0649 0.0083 -0.0161 0.0186 -0.0050 0.0387 2 -0.2772 0.0372 -0.0049 -0.4075 -0.4931 -0.0745 0.1277 -0.1334 0.0367 -0.2725 3 0.5366 0.2474 -0.0424 0.0067 -0.0627 -0.1644 0.4160 0.2694 -0.2640 0.5509 4 -0.3201 0.4781 -0.1322 0.1783 -0.1502 0.1979 -0.0416 0.3774 -0.6335 -0.3638 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0216 0.0412 0.0144 0.0741 -0.0260 -0.0289 -0.0094 0.0237 -0.0027 -0.0481 7 0.1730 -0.3057 -0.1253 -0.5589 0.2077 0.2183 0.0626 -0.1623 0.0217 0.3418 8 -0.2019 -0.3957 -0.4653 0.2953 -0.0276 -0.3375 -0.3932 -0.1867 0.2502 -0.5288 9 -0.2964 0.2887 -0.3728 -0.4964 -0.3241 0.2420 0.0666 0.0988 -0.5461 -0.3467 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0774 -0.0133 -0.0427 -0.0036 0.0231 0.0150 0.0421 0.0033 0.0420 12 -0.0046 -0.5957 0.1146 0.3262 0.0102 -0.1669 -0.1098 -0.2996 -0.0263 -0.3010 13 -0.2289 0.1046 0.0527 0.7304 0.1052 -0.3587 -0.3322 0.1896 0.5864 -0.0387 14 -0.3796 -0.1196 0.5548 -0.0311 0.2367 0.3638 -0.0122 0.1397 0.0450 0.6131 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0374 0.0064 0.0016 -0.0554 -0.0649 0.0083 -0.0161 -0.0186 -0.0050 -0.0387 17 -0.2772 -0.0372 -0.0049 0.4075 0.4931 -0.0745 0.1277 0.1334 0.0367 0.2725 18 -0.5366 0.2474 0.0424 0.0067 -0.0627 0.1644 -0.4160 0.2694 0.2640 0.5509 19 0.3201 0.4781 0.1322 0.1783 -0.1502 -0.1979 0.0416 0.3774 0.6335 -0.3638 20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21 -0.0216 -0.0412 0.0144 -0.0741 0.0260 -0.0289 -0.0094 -0.0237 -0.0027 0.0481 22 0.1730 0.3057 -0.1253 0.5589 -0.2077 0.2183 0.0626 0.1623 0.0217 -0.3418 23 0.2019 -0.3957 0.4653 0.2953 -0.0276 0.3375 0.3932 -0.1867 -0.2502 -0.5288 24 0.2964 0.2887 0.3728 -0.4964 -0.3241 -0.2420 -0.0666 0.0988 0.5461 -0.3467 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0718 0.0211 0.0376 0.0483 -0.0358 -0.0327 -0.0399 -0.0582 -0.0277 -0.0082 27 -0.5769 -0.1412 -0.2837 -0.3705 0.2514 0.2336 0.2646 0.3964 0.1806 0.0669 28 -0.0512 0.1297 0.2182 -0.0142 -0.3359 -0.1376 -0.6264 -0.6200 -0.4389 0.3490 29 -0.0881 0.1606 0.0860 -0.0371 0.4407 -0.5371 0.2173 -0.4487 -0.3102 -0.1478 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 -0.0228 0.0069 -0.0365 0.0017 0.0201 0.0300 0.0404 0.0688 0.0437 -0.0130 32 0.1970 -0.0694 0.2774 -0.0071 -0.1491 -0.2105 -0.2786 -0.4733 -0.2908 0.0799 33 0.0494 0.4425 0.2833 0.1859 0.0443 -0.5017 -0.2823 -0.6437 -0.3866 0.0784 34 0.3214 -0.1006 -0.0280 0.1534 -0.6189 0.2678 -0.5553 -0.1644 -0.1303 0.2321 35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0718 -0.0211 0.0376 -0.0483 0.0358 -0.0327 -0.0399 0.0582 -0.0277 0.0082 37 -0.5769 0.1412 -0.2837 0.3705 -0.2514 0.2336 0.2646 -0.3964 0.1806 -0.0669 38 0.0512 0.1297 -0.2182 -0.0142 -0.3359 0.1376 0.6264 -0.6200 0.4389 0.3490 39 0.0881 0.1606 -0.0860 -0.0371 0.4407 0.5371 -0.2173 -0.4487 0.3102 -0.1478 40 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41 -0.0228 -0.0069 -0.0365 -0.0017 -0.0201 0.0300 0.0404 -0.0688 0.0437 0.0130 42 0.1970 0.0694 0.2774 0.0071 0.1491 -0.2105 -0.2786 0.4733 -0.2908 -0.0799 43 -0.0494 0.4425 -0.2833 0.1859 0.0443 0.5017 0.2823 -0.6437 0.3866 0.0784 44 -0.3214 -0.1006 0.0280 0.1534 -0.6189 -0.2678 0.5553 -0.1644 0.1303 0.2321 45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46 0.0000 -0.0774 -0.0133 0.0427 0.0036 0.0231 0.0150 -0.0421 0.0033 -0.0420 47 -0.0046 0.5957 0.1146 -0.3262 -0.0102 -0.1669 -0.1098 0.2996 -0.0263 0.3010 48 0.2289 0.1046 -0.0527 0.7304 0.1052 0.3587 0.3322 0.1896 -0.5864 -0.0387 49 0.3796 -0.1196 -0.5548 -0.0311 0.2367 -0.3638 0.0122 0.1397 -0.0450 0.6131 50 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51 -0.1805 -0.2892 -0.5463 -0.2656 -0.0262 -0.0201 -0.2251 -0.1204 -0.0506 -0.3082 52 -0.3049 -0.3616 0.5101 0.1165 0.1493 0.2248 -0.0615 -0.0122 0.0135 0.3020 53 -0.1805 0.2892 -0.5463 0.2656 0.0262 -0.0201 -0.2251 0.1204 -0.0506 0.3082 54 -0.1630 -0.0319 0.1581 -0.1843 0.3965 -0.2293 0.3451 0.0053 0.0387 -0.1603 55 -0.3247 0.1178 -0.0555 -0.2064 0.3920 -0.3264 0.2111 -0.2173 -0.1804 -0.0587 56 0.2408 -0.3933 -0.0799 -0.0432 -0.3803 0.3524 -0.1840 0.1297 0.0603 0.0763 57 -0.3247 -0.1178 -0.0555 0.2064 -0.3920 -0.3264 0.2111 0.2173 -0.1804 0.0587 58 -0.1630 0.0319 0.1581 0.1843 -0.3965 -0.2293 0.3451 -0.0053 0.0387 0.1603 59 0.2408 0.3933 -0.0799 0.0432 0.3803 0.3524 -0.1840 -0.1297 0.0603 -0.0763 60 -0.3049 0.3616 0.5101 -0.1165 -0.1493 0.2248 -0.0615 0.0122 0.0135 -0.3020 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222611234493243 931.2446 21475.02 89851.45 Delta V^Pauli Coulomb: -14.742715179282380 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859663985446953 -105.0268 -2421.98 -10133.55 Delta V^Pauli GGA-Exchange: 0.344898911773373 9.3852 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346864602000841 -9.4387 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618266379536442 424.9947 9800.61 41005.75 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618266379536442 424.9947 9800.61 41005.75 Electrostatic Interaction: -2.633549082632856 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984717296903586 353.3321 8148.03 34091.37 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -17.931056206638488 -487.9289 -11251.91 -47077.98 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -17.931056206638488 -487.9289 -11251.91 -47077.98 Alternative Decomposition Orb.Int. Kinetic: -47.599177488078666 -1295.2395 -29868.94 -124971.62 Coulomb: 26.460297936902570 720.0213 16604.09 69471.50 XC: 3.207823344537482 87.2893 2012.94 8422.14 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -17.931056206638615 -487.9289 -11251.91 -47077.98 Residu (E=Steric+OrbInt+Res): 0.000008046239666 0.0002 0.01 0.02 Total Bonding Energy: -4.946330863495236 -134.5965 -3103.87 -12986.59 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632856 -71.6625 -1652.58 -6914.38 Kinetic Energy: -13.376566253585420 -363.9949 -8393.92 -35120.17 Coulomb (Steric+OrbInt) Energy: 11.717590803859856 318.8519 7352.90 30764.53 XC Energy: -0.653806331136939 -17.7910 -410.27 -1716.57 -------------------- ----------- ---------- ----------- Total Bonding Energy: -4.946330863495359 -134.5965 -3103.87 -12986.59 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0008348216 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333519973058202 -1315.2220 -30329.74 -126899.64 Exchange GGA: -6.411194889869154 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490813884255 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691205676811606 -1542.6462 -35574.27 -148842.74 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. ***** SPIN 1 ***** === A === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00000000000000E+00 2 -2.69749500514394E-16 1.00000000000000E+00 3 -2.51968584885631E-16 1.97758476261356E-16 1.00000000000000E+00 4 5.63785129692462E-17 -6.93889390390723E-17 5.59448321002520E-17 1.00000000000000E+00 5 1.15516325750422E-16 4.60459519536184E-18 -1.60789501564380E-16 -1.12755346733635E-18 6 1.57778447955617E-03 -4.31007551991096E-02 3.00628230556903E-03 -6.68242020889509E-02 7 -4.31007551991097E-02 3.51536356387774E-01 -1.65051653877889E-02 3.66879885279618E-01 8 -3.00628230556899E-03 1.65051653877896E-02 1.97593453347421E-01 2.37558531708110E-02 9 6.68242020889505E-02 -3.66879885279617E-01 2.37558531708101E-02 -3.29387341615347E-01 10 2.68405575009247E-16 3.33176613617859E-18 -5.66527709704165E-16 1.57364812324919E-16 11 1.11609514469544E-04 -3.45299870758120E-03 2.80502458214425E-03 -4.52135662251038E-03 12 -3.45299870758147E-03 6.23882001864732E-02 -4.29885898919823E-02 6.92923501768258E-02 13 -2.80502458214389E-03 4.29885898919828E-02 -1.29253198212104E-02 5.63555119826326E-02 14 4.52135662251021E-03 -6.92923501768254E-02 5.63555119826318E-02 -6.88008666764146E-02 15 -2.18406856231667E-16 4.04379976507732E-17 1.94429616662495E-16 -2.31459070452240E-16 16 3.66146143926537E-05 -1.19423653183306E-03 1.61252610407070E-03 -8.76000614071120E-04 17 -1.19423653183334E-03 2.67208225755758E-02 -3.20130616061383E-02 1.73910124955407E-02 18 -1.61252610407084E-03 3.20130616061386E-02 -3.58585570183505E-02 2.39025517966702E-02 19 8.76000614071721E-04 -1.73910124955407E-02 2.39025517966708E-02 -4.84417063360586E-03 20 2.35127611579901E-16 1.36731410815423E-16 -9.34263492305177E-17 -1.40266690972937E-16 21 1.09844323794071E-04 -3.40093491576737E-03 5.23928105107022E-03 1.03427475641630E-04 22 -3.40093491576777E-03 6.16607562553165E-02 -8.06356987125422E-02 -1.59181129684669E-03 23 -5.23928105107039E-03 8.06356987125423E-02 -1.02673054050898E-01 -2.45583152088391E-03 24 -1.03427475641783E-04 1.59181129684663E-03 -2.45583152088426E-03 2.16824646930233E-02 25 -2.19418732104634E-16 -2.24763919687013E-16 -1.01707546846803E-16 -3.14429389736943E-16 26 6.45109524437328E-07 -2.49642793842351E-05 3.35639868338340E-05 -1.87577974763448E-05 27 -2.49642793843091E-05 8.70113538541375E-04 -1.12205648724686E-03 6.27080103707273E-04 28 -3.35639868341895E-05 1.12205648724724E-03 -1.39763973483766E-03 8.79661106713926E-04 29 1.87577974762756E-05 -6.27080103707348E-04 8.79661106713633E-04 -3.15244550556611E-04 30 1.50400678190943E-16 -1.65538886209838E-17 -1.03584556902277E-16 -4.22135117035123E-16 31 4.91393178073865E-08 -2.05416429065909E-06 3.03585895481188E-06 -9.66187726925253E-07 32 -2.05416429064117E-06 8.18093154038992E-05 -1.18153460465624E-04 3.76033356855161E-05 33 -3.03585895537411E-06 1.18153460465901E-04 -1.68883272983642E-04 5.80947808905361E-05 34 9.66187727240458E-07 -3.76033356853541E-05 5.80947808903339E-05 -4.83278614140813E-06 35 -3.56461886246230E-17 -4.18572531253386E-16 -5.05882769697905E-17 1.95169100440419E-16 36 1.33609594593075E-03 -3.68879085826671E-02 -4.93231498258336E-02 2.90817234402591E-02 37 -3.68879085826671E-02 3.20895638423400E-01 2.95985137392159E-01 -1.74517603568728E-01 38 4.93231498258337E-02 -2.95985137392159E-01 -1.95088200459660E-01 2.18157158106955E-01 39 -2.90817234402593E-02 1.74517603568728E-01 2.18157158106955E-01 4.62814684194159E-02 40 5.23224092746473E-17 1.19081596703950E-16 -4.38424898324866E-17 3.01048630148764E-16 41 9.06838073321003E-05 -2.83318888178406E-03 -4.34416357792857E-03 4.04383768332997E-04 42 -2.83318888178411E-03 5.34990278697588E-02 7.02592996900426E-02 -6.54020500365892E-03 43 4.34416357792815E-03 -7.02592996900429E-02 -8.98883015524984E-02 1.00758694302787E-02 44 -4.04383768332768E-04 6.54020500365911E-03 1.00758694302788E-02 1.74155643093463E-02 45 -5.28997787198890E-16 -2.14280214257459E-16 1.25750170726692E-16 -3.43028462538278E-17 46 1.57246135067272E-03 -4.29655377910988E-02 5.76568551489059E-02 3.34994746855459E-02 47 -4.29655377910988E-02 3.50898453111041E-01 -3.17133683876109E-01 -1.84259300780529E-01 48 -5.76568551489054E-02 3.17133683876109E-01 -1.96974530513319E-01 -2.29575729368002E-01 49 -3.34994746855461E-02 1.84259300780528E-01 -2.29575729368002E-01 6.47676378335809E-02 50 -2.39058320833683E-18 -1.12392621383369E-16 4.54484589637483E-17 -3.36208680950508E-16 51 6.84082651745444E-03 -9.47417095233500E-02 -4.48941707168491E-02 -1.04684927627047E-01 52 4.22742567073490E-04 -8.51792613269662E-03 4.23818117332192E-03 -1.02440242036684E-02 53 4.20836402343264E-04 -8.48288818565748E-03 1.08539910526045E-02 2.02542933099630E-03 54 6.89382166682094E-06 -1.74625890306809E-04 2.35282987982658E-04 -2.39617251683666E-05 55 1.58082641502392E-05 -3.88267567671951E-04 3.94594369308755E-04 -3.43672860083730E-04 56 5.75920433905236E-07 -1.56092481931346E-05 1.99644822147863E-05 -7.56846134537705E-06 57 6.78754992035947E-03 -9.41511601717613E-02 -6.05730745455786E-02 9.56741869533928E-02 58 1.61955693334776E-03 -2.82852436183996E-02 -3.41882464919086E-02 -1.05860504651920E-02 59 3.58001070092003E-04 -7.31737323829077E-03 -9.24796172466962E-03 2.37980925813720E-03 60 6.91175382939280E-03 -9.55258961348439E-02 6.38495909515815E-02 9.53961204060087E-02 column 5 6 7 8 row 5 9.99999999999999E-01 6 4.19004877064916E-16 1.00000000000000E+00 7 -1.90106082177250E-16 -3.95327217142527E-17 1.00000000000000E+00 8 -1.41832450945277E-16 -1.11022302462516E-16 7.07767178198537E-16 9.99999999999999E-01 9 5.43358972896823E-17 3.17454396103756E-16 1.94289029309402E-16 -6.21031004399697E-16 10 1.98662179928638E-01 -6.52119525268373E-16 1.72688467976698E-16 2.21903156353474E-16 11 -5.38549932242451E-17 1.66723831623398E-03 -4.53612601271726E-02 6.19013646468120E-02 12 -1.75895853611901E-16 -4.53612601271725E-02 3.62025698842001E-01 -3.29703811898454E-01 13 6.83308749633986E-18 -6.19013646468122E-02 3.29703811898454E-01 -2.09571314122550E-01 14 -3.25803025494673E-17 3.35170799608457E-02 -1.78521250538622E-01 2.25606715375723E-01 15 2.20373273770986E-02 -1.90040234612054E-16 7.58259732576751E-17 9.70928795821969E-18 16 -1.09488609818149E-16 1.09844323793416E-04 -3.40093491576762E-03 5.23928105107032E-03 17 -1.45478084273755E-16 -3.40093491576729E-03 6.16607562553172E-02 -8.06356987125424E-02 18 -4.61795566735461E-17 -5.23928105107020E-03 8.06356987125416E-02 -1.02673054050898E-01 19 -1.70128186248371E-16 -1.03427475642070E-04 1.59181129684639E-03 -2.45583152088334E-03 20 8.14082849223514E-03 2.90764844825700E-17 1.77226471064722E-16 1.31109047146125E-16 21 2.90575728973179E-18 4.32448297356776E-05 -1.39940063254868E-03 1.83411407507725E-03 22 -4.24565892909109E-18 -1.39940063254805E-03 3.04307084267331E-02 -3.51862546687049E-02 23 7.25051024716099E-17 -1.83411407507729E-03 3.51862546687046E-02 -3.73777807959337E-02 24 -2.16819058553965E-17 -1.12383675442598E-03 2.15600582235395E-02 -2.87030117219319E-02 25 2.17309447139136E-02 3.61184427722862E-17 -1.27141176809928E-17 -3.65157191326138E-16 26 -1.12725207202220E-16 2.90972672732696E-06 -1.06316529960698E-04 1.60463230191517E-04 27 -1.75981675788156E-16 -1.06316529960966E-04 3.28503694158702E-03 -4.66594795291295E-03 28 3.63098614807425E-17 -1.60463230191553E-04 4.66594795291247E-03 -6.55189954384610E-03 29 1.06894995747829E-16 3.03316554063881E-05 -8.81983525331306E-04 1.38236588434567E-03 30 1.76368825681530E-04 5.73076239676605E-17 -2.69992425797423E-16 8.30354266697514E-17 31 6.36203340901515E-16 1.15653284921134E-07 -4.72553103836384E-06 7.30575419260991E-06 32 5.27600395751592E-17 -4.72553103858193E-06 1.81439025592390E-04 -2.72798157172929E-04 33 -1.81352025047861E-17 -7.30575419191362E-06 2.72798157173478E-04 -4.08682386300778E-04 34 -2.45049224642367E-17 2.73037772640446E-07 -1.01952788536042E-05 1.64761048165476E-05 35 1.36563680385110E-05 -4.15268569446999E-17 -1.02910037317389E-16 -3.90530506874228E-16 36 -3.36884888242114E-16 8.47439354759069E-05 -2.65610881181498E-03 -2.15148318136197E-03 37 -1.20910084648169E-16 -2.65610881181451E-03 5.08594671867633E-02 3.53918451666436E-02 38 1.21558241267185E-16 2.15148318136176E-03 -3.53918451666435E-02 -1.15507355097755E-02 39 2.02536608288567E-17 -3.47774370653688E-03 5.72087980316494E-02 4.66120947783911E-02 40 1.74910442055166E-01 7.48752400465528E-16 2.55978139570865E-16 1.07074325457380E-16 41 -1.88010795465194E-16 2.15323351684291E-05 -7.20087464959389E-04 -9.31361685774485E-04 42 -2.92514473882333E-18 -7.20087464959399E-04 1.75237857681123E-02 2.04420981297069E-02 43 1.77048905808604E-17 9.31361685773678E-04 -2.04420981297063E-02 -2.20632106439160E-02 44 -1.56053181800277E-17 -5.95911449669010E-04 1.30794303833021E-02 1.73219068858958E-02 45 1.83534935508113E-02 2.17207121044254E-16 -2.31671153296842E-16 -1.21977359383043E-16 46 -1.48483040731220E-16 1.18444596185599E-04 -3.65425023020809E-03 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-2.13079045219075E-17 1.62901804044706E-03 -2.84292379151957E-02 -3.52002238593241E-02 59 -2.76522234633547E-17 8.42434681578436E-05 -1.90671830259682E-03 -2.11333144592864E-03 60 2.18907466241435E-17 4.37523389807843E-04 -8.78901405554510E-03 3.82462943391309E-03 column 9 10 11 12 row 9 1.00000000000000E+00 10 -3.83068417576829E-16 9.99999999999999E-01 11 -3.35170799608454E-02 -7.34618644443640E-16 1.00000000000000E+00 12 1.78521250538621E-01 -1.31125933865581E-16 2.83627288322208E-16 9.99999999999999E-01 13 2.25606715375724E-01 -3.39249853532489E-16 4.22784637160722E-16 -3.77736036893950E-16 14 8.49358818545936E-02 -2.21652786266285E-17 -1.62196645003831E-16 4.19803081186387E-16 15 -3.64225075412676E-17 2.07092773905298E-01 2.80224093327131E-16 8.62290524949303E-17 16 1.03427475641619E-04 5.33657069886885E-16 1.57246135067416E-03 -4.29655377910982E-02 17 -1.59181129684639E-03 -2.34295169516437E-17 -4.29655377910982E-02 3.50898453111042E-01 18 -2.45583152088423E-03 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54 5.77265915151799E-16 7.80327102781183E-05 -1.77403690582488E-03 2.25313288708223E-03 55 -3.84110369749505E-16 2.84520323381937E-05 -6.81333992131427E-04 4.85414353013839E-04 56 1.45523120549560E-16 3.51680582894684E-06 -9.10221104466277E-05 1.04619324426975E-04 57 -1.28800969067332E-16 2.43246906545044E-03 -4.01931422781121E-02 -4.54788348006277E-02 58 7.77838810091849E-17 7.10919792088183E-05 -1.62485512456730E-03 -2.01271163300145E-03 59 -1.06051676216750E-16 2.85456497646558E-05 -6.83472749371590E-04 -9.16737730515746E-04 60 -4.73686064805199E-17 7.21026074574003E-02 -4.81287467927228E-01 -8.77996166834802E-03 column 49 50 51 52 row 49 1.00000000000000E+00 50 1.82836750952070E-16 1.00000000000000E+00 51 -9.00242179935212E-03 9.81364713720493E-17 9.99999999999999E-01 52 -4.39604556086450E-03 5.12744199570638E-17 5.24874754550409E-02 1.00000000000000E+00 53 -4.58935734321010E-03 -3.16934900596431E-16 4.35123030218817E-04 1.61510427149545E-03 54 -7.02382563446955E-04 1.66647703431152E-16 3.20795042213144E-05 7.42360426435093E-04 55 -7.74970826668800E-04 5.15622639950419E-17 7.68526265458049E-04 6.17246423298635E-02 56 -6.59660588007041E-05 7.74924393865102E-17 1.07156513178673E-05 7.74639904278725E-04 57 2.14217246642061E-02 7.57824066383805E-16 4.07889795172504E-03 1.26199877209602E-04 58 -7.93834725044855E-04 -6.10637033489589E-17 8.54521355264973E-02 8.58862402094493E-04 59 3.18554549345277E-05 -3.90924814938442E-16 4.21834108657482E-03 3.52522591849942E-05 60 4.62375988033266E-01 9.39922013743641E-18 1.61510427149514E-03 4.41220353208378E-04 column 53 54 55 56 row 53 9.99999999999998E-01 54 8.54521355264969E-02 1.00000000000000E+00 55 4.07889795172485E-03 1.72615456061769E-02 1.00000000000000E+00 56 4.21834108657451E-03 1.47422420496588E-01 5.57638179963994E-02 1.00000000000000E+00 57 7.68526265457436E-04 9.93005693498952E-06 6.68247178183243E-06 5.50203294919715E-07 58 3.20795042208422E-05 9.27157772321002E-07 9.93005693561643E-06 1.65368153873765E-07 59 1.07156513158397E-05 1.65368153982335E-07 5.50203295247332E-07 1.55938710675958E-08 60 5.24874754550408E-02 8.58862402095517E-04 1.26199877209731E-04 3.52522591849581E-05 column 57 58 59 60 row 57 1.00000000000000E+00 58 1.72615456061752E-02 1.00000000000000E+00 59 5.57638179963990E-02 1.47422420496588E-01 9.99999999999999E-01 60 6.17246423298634E-02 7.42360426434763E-04 7.74639904277719E-04 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 26 27 28 29 30 31 32 33 34 35 36 37 38 39 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 3: 5.43 0.00 0.00 3.83 9.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4: 0.88 1.13 0.00 2.73 0.26 9.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5: 0.00 0.00 18.96 0.00 0.00 0.00 19.06 0.06 0.01 14.65 15.52 0.07 0.00 15.39 8: 5.44 2.50 0.00 0.13 7.84 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9: 1.35 1.62 0.00 2.00 0.06 9.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10: 0.00 0.00 12.53 0.00 0.00 0.00 2.68 3.91 24.72 4.73 7.27 23.49 4.25 2.80 13: 7.25 1.62 0.00 0.11 9.98 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14: 0.10 4.70 0.00 0.64 0.28 6.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15: 0.00 0.00 12.39 0.00 0.00 0.00 2.38 4.01 25.26 4.08 5.29 26.43 4.71 1.88 18: 5.43 0.00 0.00 3.83 9.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19: 0.88 1.13 0.00 2.73 0.26 9.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20: 0.00 0.00 18.96 0.00 0.00 0.00 19.06 0.06 0.01 14.65 15.52 0.07 0.00 15.39 23: 5.44 2.50 0.00 0.13 7.84 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24: 1.35 1.62 0.00 2.00 0.06 9.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25: 0.00 0.00 12.53 0.00 0.00 0.00 2.68 3.91 24.72 4.73 7.27 23.49 4.25 2.80 28: 6.47 3.90 0.00 0.39 4.54 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29: 2.86 2.90 0.00 9.32 2.37 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30: 0.00 0.00 4.78 0.00 0.00 0.00 17.11 19.17 0.00 5.69 5.58 0.00 22.06 20.47 33: 11.60 0.36 0.00 0.53 2.81 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34: 0.03 12.36 0.00 9.31 0.45 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35: 0.00 0.00 1.34 0.00 0.00 0.00 8.77 22.85 0.01 20.85 16.34 0.01 18.98 9.46 38: 6.47 3.90 0.00 0.39 4.54 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39: 2.86 2.90 0.00 9.32 2.37 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40: 0.00 0.00 4.78 0.00 0.00 0.00 17.11 19.17 0.00 5.69 5.58 0.00 22.06 20.47 43: 11.60 0.36 0.00 0.53 2.81 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44: 0.03 12.36 0.00 9.31 0.45 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45: 0.00 0.00 1.34 0.00 0.00 0.00 8.77 22.85 0.01 20.85 16.34 0.01 18.98 9.46 48: 7.25 1.62 0.00 0.11 9.98 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49: 0.10 4.70 0.00 0.64 0.28 6.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50: 0.00 0.00 12.39 0.00 0.00 0.00 2.38 4.01 25.26 4.08 5.29 26.43 4.71 1.88 51: 0.84 0.01 0.00 0.22 6.99 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52: 0.18 3.63 0.00 0.23 0.17 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53: 0.84 0.01 0.00 0.22 6.99 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54: 0.14 7.97 0.00 6.70 0.61 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55: 2.65 4.08 0.00 8.37 0.80 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56: 4.58 1.87 0.00 5.14 2.58 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57: 2.65 4.08 0.00 8.37 0.80 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58: 0.14 7.97 0.00 6.70 0.61 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59: 4.58 1.87 0.00 5.14 2.58 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60: 0.18 3.63 0.00 0.23 0.17 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.00 0.59 0.48 0.48 0.53 1.00 0.58 0.50 0.47 0.49 1.00 0.58 0.46 0.51 0.48 1.00 0.59 0.48 0.48 0.53 1.00 0.58 0.50 0.47 0.49 1.00 0.58 0.46 0.50 0.47 1.00 0.61 0.50 0.53 0.54 1.00 0.58 0.46 0.50 0.47 1.00 0.61 0.50 0.53 0.54 1.00 0.58 0.46 0.51 0.48 0.44 0.44 0.44 0.43 0.44 0.42 0.44 0.43 0.42 0.44 ***** SPIN 2 ***** === A === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00000000000000E+00 2 -2.69749500514394E-16 1.00000000000000E+00 3 -2.51968584885631E-16 1.97758476261356E-16 1.00000000000000E+00 4 5.63785129692462E-17 -6.93889390390723E-17 5.59448321002520E-17 1.00000000000000E+00 5 1.15516325750422E-16 4.60459519536184E-18 -1.60789501564380E-16 -1.12755346733635E-18 6 1.57778447955617E-03 -4.31007551991096E-02 3.00628230556903E-03 -6.68242020889509E-02 7 -4.31007551991097E-02 3.51536356387774E-01 -1.65051653877889E-02 3.66879885279618E-01 8 -3.00628230556899E-03 1.65051653877896E-02 1.97593453347421E-01 2.37558531708110E-02 9 6.68242020889505E-02 -3.66879885279617E-01 2.37558531708101E-02 -3.29387341615347E-01 10 2.68405575009247E-16 3.33176613617859E-18 -5.66527709704165E-16 1.57364812324919E-16 11 1.11609514469544E-04 -3.45299870758120E-03 2.80502458214425E-03 -4.52135662251038E-03 12 -3.45299870758147E-03 6.23882001864732E-02 -4.29885898919823E-02 6.92923501768258E-02 13 -2.80502458214389E-03 4.29885898919828E-02 -1.29253198212104E-02 5.63555119826326E-02 14 4.52135662251021E-03 -6.92923501768254E-02 5.63555119826318E-02 -6.88008666764146E-02 15 -2.18406856231667E-16 4.04379976507732E-17 1.94429616662495E-16 -2.31459070452240E-16 16 3.66146143926537E-05 -1.19423653183306E-03 1.61252610407070E-03 -8.76000614071120E-04 17 -1.19423653183334E-03 2.67208225755758E-02 -3.20130616061383E-02 1.73910124955407E-02 18 -1.61252610407084E-03 3.20130616061386E-02 -3.58585570183505E-02 2.39025517966702E-02 19 8.76000614071721E-04 -1.73910124955407E-02 2.39025517966708E-02 -4.84417063360586E-03 20 2.35127611579901E-16 1.36731410815423E-16 -9.34263492305177E-17 -1.40266690972937E-16 21 1.09844323794071E-04 -3.40093491576737E-03 5.23928105107022E-03 1.03427475641630E-04 22 -3.40093491576777E-03 6.16607562553165E-02 -8.06356987125422E-02 -1.59181129684669E-03 23 -5.23928105107039E-03 8.06356987125423E-02 -1.02673054050898E-01 -2.45583152088391E-03 24 -1.03427475641783E-04 1.59181129684663E-03 -2.45583152088426E-03 2.16824646930233E-02 25 -2.19418732104634E-16 -2.24763919687013E-16 -1.01707546846803E-16 -3.14429389736943E-16 26 6.45109524437328E-07 -2.49642793842351E-05 3.35639868338340E-05 -1.87577974763448E-05 27 -2.49642793843091E-05 8.70113538541375E-04 -1.12205648724686E-03 6.27080103707273E-04 28 -3.35639868341895E-05 1.12205648724724E-03 -1.39763973483766E-03 8.79661106713926E-04 29 1.87577974762756E-05 -6.27080103707348E-04 8.79661106713633E-04 -3.15244550556611E-04 30 1.50400678190943E-16 -1.65538886209838E-17 -1.03584556902277E-16 -4.22135117035123E-16 31 4.91393178073865E-08 -2.05416429065909E-06 3.03585895481188E-06 -9.66187726925253E-07 32 -2.05416429064117E-06 8.18093154038992E-05 -1.18153460465624E-04 3.76033356855161E-05 33 -3.03585895537411E-06 1.18153460465901E-04 -1.68883272983642E-04 5.80947808905361E-05 34 9.66187727240458E-07 -3.76033356853541E-05 5.80947808903339E-05 -4.83278614140813E-06 35 -3.56461886246230E-17 -4.18572531253386E-16 -5.05882769697905E-17 1.95169100440419E-16 36 1.33609594593075E-03 -3.68879085826671E-02 -4.93231498258336E-02 2.90817234402591E-02 37 -3.68879085826671E-02 3.20895638423400E-01 2.95985137392159E-01 -1.74517603568728E-01 38 4.93231498258337E-02 -2.95985137392159E-01 -1.95088200459660E-01 2.18157158106955E-01 39 -2.90817234402593E-02 1.74517603568728E-01 2.18157158106955E-01 4.62814684194159E-02 40 5.23224092746473E-17 1.19081596703950E-16 -4.38424898324866E-17 3.01048630148764E-16 41 9.06838073321003E-05 -2.83318888178406E-03 -4.34416357792857E-03 4.04383768332997E-04 42 -2.83318888178411E-03 5.34990278697588E-02 7.02592996900426E-02 -6.54020500365892E-03 43 4.34416357792815E-03 -7.02592996900429E-02 -8.98883015524984E-02 1.00758694302787E-02 44 -4.04383768332768E-04 6.54020500365911E-03 1.00758694302788E-02 1.74155643093463E-02 45 -5.28997787198890E-16 -2.14280214257459E-16 1.25750170726692E-16 -3.43028462538278E-17 46 1.57246135067272E-03 -4.29655377910988E-02 5.76568551489059E-02 3.34994746855459E-02 47 -4.29655377910988E-02 3.50898453111041E-01 -3.17133683876109E-01 -1.84259300780529E-01 48 -5.76568551489054E-02 3.17133683876109E-01 -1.96974530513319E-01 -2.29575729368002E-01 49 -3.34994746855461E-02 1.84259300780528E-01 -2.29575729368002E-01 6.47676378335809E-02 50 -2.39058320833683E-18 -1.12392621383369E-16 4.54484589637483E-17 -3.36208680950508E-16 51 6.84082651745444E-03 -9.47417095233500E-02 -4.48941707168491E-02 -1.04684927627047E-01 52 4.22742567073490E-04 -8.51792613269662E-03 4.23818117332192E-03 -1.02440242036684E-02 53 4.20836402343264E-04 -8.48288818565748E-03 1.08539910526045E-02 2.02542933099630E-03 54 6.89382166682094E-06 -1.74625890306809E-04 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9.81364713720493E-17 9.99999999999999E-01 52 -4.39604556086450E-03 5.12744199570638E-17 5.24874754550409E-02 1.00000000000000E+00 53 -4.58935734321010E-03 -3.16934900596431E-16 4.35123030218817E-04 1.61510427149545E-03 54 -7.02382563446955E-04 1.66647703431152E-16 3.20795042213144E-05 7.42360426435093E-04 55 -7.74970826668800E-04 5.15622639950419E-17 7.68526265458049E-04 6.17246423298635E-02 56 -6.59660588007041E-05 7.74924393865102E-17 1.07156513178673E-05 7.74639904278725E-04 57 2.14217246642061E-02 7.57824066383805E-16 4.07889795172504E-03 1.26199877209602E-04 58 -7.93834725044855E-04 -6.10637033489589E-17 8.54521355264973E-02 8.58862402094493E-04 59 3.18554549345277E-05 -3.90924814938442E-16 4.21834108657482E-03 3.52522591849942E-05 60 4.62375988033266E-01 9.39922013743641E-18 1.61510427149514E-03 4.41220353208378E-04 column 53 54 55 56 row 53 9.99999999999998E-01 54 8.54521355264969E-02 1.00000000000000E+00 55 4.07889795172485E-03 1.72615456061769E-02 1.00000000000000E+00 56 4.21834108657451E-03 1.47422420496588E-01 5.57638179963994E-02 1.00000000000000E+00 57 7.68526265457436E-04 9.93005693498952E-06 6.68247178183243E-06 5.50203294919715E-07 58 3.20795042208422E-05 9.27157772321002E-07 9.93005693561643E-06 1.65368153873765E-07 59 1.07156513158397E-05 1.65368153982335E-07 5.50203295247332E-07 1.55938710675958E-08 60 5.24874754550408E-02 8.58862402095517E-04 1.26199877209731E-04 3.52522591849581E-05 column 57 58 59 60 row 57 1.00000000000000E+00 58 1.72615456061752E-02 1.00000000000000E+00 59 5.57638179963990E-02 1.47422420496588E-01 9.99999999999999E-01 60 6.17246423298634E-02 7.42360426434763E-04 7.74639904277719E-04 1.00000000000000E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 25 26 27 28 29 30 31 32 33 34 35 36 37 38 occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 3: 1.91 5.60 0.00 0.00 3.78 9.89 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4: 0.44 0.96 1.18 0.00 2.70 0.13 10.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5: 0.00 0.00 0.00 17.79 0.00 0.00 0.00 18.66 0.00 0.00 13.99 16.39 0.10 0.06 8: 9.04 4.61 2.46 0.00 0.14 7.58 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9: 2.18 1.58 1.71 0.00 2.01 0.01 9.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10: 0.00 0.00 0.00 13.21 0.00 0.00 0.00 2.78 4.15 24.76 5.30 6.64 23.39 4.20 13: 0.00 7.19 1.62 0.00 0.10 9.87 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14: 18.83 0.01 4.61 0.00 0.62 0.17 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15: 0.00 0.00 0.00 13.15 0.00 0.00 0.00 2.54 4.25 25.23 4.81 4.34 26.49 4.61 18: 1.91 5.60 0.00 0.00 3.78 9.89 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19: 0.44 0.96 1.18 0.00 2.70 0.13 10.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20: 0.00 0.00 0.00 17.79 0.00 0.00 0.00 18.66 0.00 0.00 13.99 16.39 0.10 0.06 23: 9.04 4.61 2.46 0.00 0.14 7.58 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24: 2.18 1.58 1.71 0.00 2.01 0.01 9.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25: 0.00 0.00 0.00 13.21 0.00 0.00 0.00 2.78 4.15 24.76 5.30 6.64 23.39 4.20 28: 0.75 6.91 4.00 0.00 0.40 4.81 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29: 0.08 2.91 2.77 0.00 9.13 2.60 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30: 0.00 0.00 0.00 4.77 0.00 0.00 0.00 18.56 22.41 0.00 7.43 3.93 0.00 18.78 33: 0.31 11.80 0.36 0.00 0.57 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34: 0.68 0.01 12.34 0.00 9.32 0.57 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35: 0.00 0.00 0.00 1.07 0.00 0.00 0.00 7.46 19.19 0.01 18.47 18.70 0.02 22.34 38: 0.75 6.91 4.00 0.00 0.40 4.81 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39: 0.08 2.91 2.77 0.00 9.13 2.60 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40: 0.00 0.00 0.00 4.77 0.00 0.00 0.00 18.56 22.41 0.00 7.43 3.93 0.00 18.78 43: 0.31 11.80 0.36 0.00 0.57 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44: 0.68 0.01 12.34 0.00 9.32 0.57 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45: 0.00 0.00 0.00 1.07 0.00 0.00 0.00 7.46 19.19 0.01 18.47 18.70 0.02 22.34 48: 0.00 7.19 1.62 0.00 0.10 9.87 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49: 18.83 0.01 4.61 0.00 0.62 0.17 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50: 0.00 0.00 0.00 13.15 0.00 0.00 0.00 2.54 4.25 25.23 4.81 4.34 26.49 4.61 51: 5.47 0.60 0.00 0.00 0.23 6.46 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52: 9.66 0.09 3.62 0.00 0.22 0.08 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53: 5.47 0.60 0.00 0.00 0.23 6.46 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54: 0.36 0.18 8.21 0.00 6.90 0.74 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55: 0.00 2.70 3.90 0.00 8.16 0.97 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56: 0.01 4.64 1.95 0.00 5.41 2.91 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57: 0.00 2.70 3.90 0.00 8.16 0.97 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58: 0.36 0.18 8.21 0.00 6.90 0.74 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59: 0.01 4.64 1.95 0.00 5.41 2.91 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60: 9.66 0.09 3.62 0.00 0.22 0.08 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.00 0.58 0.47 0.47 0.36 1.00 0.58 0.50 0.47 0.45 1.00 0.58 0.46 0.51 0.45 1.00 0.58 0.47 0.47 0.36 1.00 0.58 0.50 0.47 0.45 1.00 0.59 0.47 0.51 0.46 1.00 0.59 0.50 0.52 0.28 1.00 0.59 0.47 0.51 0.46 1.00 0.59 0.50 0.52 0.28 1.00 0.58 0.46 0.51 0.45 0.44 0.44 0.44 0.44 0.44 0.43 0.44 0.44 0.43 0.44 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. *** SPIN 1 *** E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -25.213 1.00 11 A 16.32% 2 S -9.897 2.00 1 C 16.32% 2 S -9.897 2.00 4 C 12.04% 2 S -9.897 2.00 2 C 12.04% 2 S -9.897 2.00 5 C 11.90% 2 S -9.897 2.00 10 C 11.90% 2 S -9.897 2.00 3 C 3.28% 2 S -9.897 2.00 8 C 3.28% 2 S -9.897 2.00 6 C 1.30% 1 P:y -0.665 0.67 10 C 1.30% 1 P:y -0.665 0.67 3 C -23.830 1.00 12 A 15.08% 2 S -9.897 2.00 6 C 15.08% 2 S -9.897 2.00 8 C 14.89% 2 S -9.897 2.00 4 C 14.89% 2 S -9.897 2.00 1 C 7.48% 2 S -9.897 2.00 7 C 7.48% 2 S -9.897 2.00 9 C 2.52% 2 S -9.897 2.00 5 C 2.52% 2 S -9.897 2.00 2 C 1.91% 2 S -9.897 2.00 3 C 1.91% 2 S -9.897 2.00 10 C 1.48% 1 P:x -0.665 0.67 10 C 1.48% 1 P:x -0.665 0.67 3 C 1.30% 1 S -3.310 1.00 15 H 1.30% 1 S -3.310 1.00 17 H 1.18% 1 P:y -0.665 0.67 5 C 1.18% 1 P:y -0.665 0.67 2 C 1.17% 1 P:x -0.665 0.67 9 C 1.17% 1 P:x -0.665 0.67 7 C -22.852 1.00 13 A 16.74% 2 S -9.897 2.00 7 C 16.74% 2 S -9.897 2.00 9 C 16.37% 2 S -9.897 2.00 6 C 16.37% 2 S -9.897 2.00 8 C 2.58% 1 P:x -0.665 0.67 1 C 2.58% 1 P:x -0.665 0.67 4 C 2.36% 2 S -9.897 2.00 10 C 2.36% 2 S -9.897 2.00 3 C 1.88% 2 S -9.897 2.00 5 C 1.88% 2 S -9.897 2.00 2 C 1.62% 1 S -3.310 1.00 14 H 1.62% 1 S -3.310 1.00 18 H 1.61% 1 S -3.310 1.00 15 H 1.61% 1 S -3.310 1.00 17 H 1.55% 1 S -3.310 1.00 16 H 1.55% 1 S -3.310 1.00 19 H 1.46% 1 P:x -0.665 0.67 7 C 1.46% 1 P:x -0.665 0.67 9 C 1.43% 1 P:x -0.665 0.67 6 C 1.43% 1 P:x -0.665 0.67 8 C -22.244 1.00 14 A 20.62% 2 S -9.897 2.00 3 C 20.62% 2 S -9.897 2.00 10 C 16.21% 2 S -9.897 2.00 2 C 16.21% 2 S -9.897 2.00 5 C 3.74% 1 P:y -0.665 0.67 1 C 3.74% 1 P:y -0.665 0.67 4 C 2.65% 1 S -3.310 1.00 12 H 2.65% 1 S -3.310 1.00 20 H 2.19% 1 S -3.310 1.00 11 H 2.19% 1 S -3.310 1.00 13 H 1.26% 1 P:x -0.665 0.67 1 C 1.26% 1 P:x -0.665 0.67 4 C -21.698 1.00 15 A 14.27% 2 S -9.897 2.00 9 C 14.27% 2 S -9.897 2.00 7 C 10.09% 2 S -9.897 2.00 4 C 10.09% 2 S -9.897 2.00 1 C 6.08% 2 S -9.897 2.00 2 C 6.08% 2 S -9.897 2.00 5 C 4.72% 1 P:x -0.665 0.67 6 C 4.72% 1 P:x -0.665 0.67 8 C 3.55% 2 S -9.897 2.00 8 C 3.55% 2 S -9.897 2.00 6 C 2.46% 1 P:x -0.665 0.67 3 C 2.46% 1 P:x -0.665 0.67 10 C 1.90% 1 S -3.310 1.00 19 H 1.90% 1 S -3.310 1.00 16 H 1.53% 1 S -3.310 1.00 18 H 1.53% 1 S -3.310 1.00 14 H 1.29% 2 S -9.897 2.00 10 C 1.29% 2 S -9.897 2.00 3 C 1.10% 1 P:y -0.665 0.67 5 C 1.10% 1 P:y -0.665 0.67 2 C -19.506 1.00 16 A 7.72% 2 S -9.897 2.00 9 C 7.72% 2 S -9.897 2.00 7 C 7.02% 2 S -9.897 2.00 5 C 7.02% 2 S -9.897 2.00 2 C 6.31% 1 P:x -0.665 0.67 10 C 6.31% 1 P:x -0.665 0.67 3 C 5.85% 2 S -9.897 2.00 4 C 5.85% 2 S -9.897 2.00 1 C 5.77% 1 P:x -0.665 0.67 8 C 5.77% 1 P:x -0.665 0.67 6 C 4.59% 1 P:y -0.665 0.67 1 C 4.59% 1 P:y -0.665 0.67 4 C 2.92% 2 S -9.897 2.00 6 C 2.92% 2 S -9.897 2.00 8 C 2.21% 1 S -3.310 1.00 11 H 2.21% 1 S -3.310 1.00 13 H 2.14% 1 S -3.310 1.00 18 H 2.14% 1 S -3.310 1.00 14 H 1.90% 1 S -3.310 1.00 19 H 1.90% 1 S -3.310 1.00 16 H 1.18% 1 P:y -0.665 0.67 5 C 1.18% 1 P:y -0.665 0.67 2 C 1.15% 1 S -3.310 1.00 15 H 1.15% 1 S -3.310 1.00 17 H -18.761 1.00 17 A 12.92% 2 S -9.897 2.00 3 C 12.92% 2 S -9.897 2.00 10 C 6.13% 1 P:y -0.665 0.67 4 C 6.13% 1 P:y -0.665 0.67 1 C 5.11% 1 S -3.310 1.00 12 H 5.11% 1 S -3.310 1.00 20 H 4.31% 1 P:x -0.665 0.67 2 C 4.31% 1 P:x -0.665 0.67 5 C 3.84% 1 P:y -0.665 0.67 2 C 3.84% 1 P:y -0.665 0.67 5 C 3.83% 1 P:x -0.665 0.67 1 C 3.83% 1 P:x -0.665 0.67 4 C 3.80% 2 S -9.897 2.00 5 C 3.80% 2 S -9.897 2.00 2 C 2.33% 2 S -9.897 2.00 1 C 2.33% 2 S -9.897 2.00 4 C 1.58% 1 S -3.310 1.00 13 H 1.58% 1 S -3.310 1.00 11 H 1.40% 2 S -9.897 2.00 9 C 1.40% 2 S -9.897 2.00 7 C 1.30% 1 P:y -0.665 0.67 10 C 1.30% 1 P:y -0.665 0.67 3 C 1.16% 1 P:y -0.665 0.67 6 C 1.16% 1 P:y -0.665 0.67 8 C -17.952 1.00 18 A 10.08% 2 S -9.897 2.00 6 C 10.08% 2 S -9.897 2.00 8 C 7.89% 2 S -9.897 2.00 7 C 7.89% 2 S -9.897 2.00 9 C 4.98% 1 S -3.310 1.00 15 H 4.98% 1 S -3.310 1.00 17 H 4.79% 1 S -3.310 1.00 14 H 4.79% 1 S -3.310 1.00 18 H 3.21% 1 P:x -0.665 0.67 7 C 3.21% 1 P:x -0.665 0.67 9 C 3.14% 1 P:x -0.665 0.67 4 C 3.14% 1 P:x -0.665 0.67 1 C 2.99% 1 S -3.310 1.00 16 H 2.99% 1 S -3.310 1.00 19 H 2.44% 2 S -9.897 2.00 3 C 2.44% 2 S -9.897 2.00 10 C 2.30% 1 P:y -0.665 0.67 1 C 2.30% 1 P:y -0.665 0.67 4 C 1.83% 1 P:x -0.665 0.67 8 C 1.83% 1 P:x -0.665 0.67 6 C 1.56% 1 P:y -0.665 0.67 6 C 1.56% 1 P:y -0.665 0.67 8 C 1.40% 1 P:y -0.665 0.67 7 C 1.40% 1 P:y -0.665 0.67 9 C -17.383 1.00 19 A 6.79% 1 P:y -0.665 0.67 2 C 6.79% 1 P:y -0.665 0.67 5 C 4.77% 1 S -3.310 1.00 11 H 4.77% 1 S -3.310 1.00 13 H 4.29% 1 P:y -0.665 0.67 10 C 4.29% 1 P:y -0.665 0.67 3 C 4.20% 1 P:x -0.665 0.67 10 C 4.20% 1 P:x -0.665 0.67 3 C 4.04% 1 P:x -0.665 0.67 1 C 4.04% 1 P:x -0.665 0.67 4 C 3.72% 2 S -9.897 2.00 8 C 3.72% 2 S -9.897 2.00 6 C 3.21% 2 S -9.897 2.00 9 C 3.21% 2 S -9.897 2.00 7 C 3.14% 2 S -9.897 2.00 5 C 3.14% 2 S -9.897 2.00 2 C 2.32% 2 S -9.897 2.00 4 C 2.32% 2 S -9.897 2.00 1 C 2.30% 1 S -3.310 1.00 17 H 2.30% 1 S -3.310 1.00 15 H 2.12% 1 P:x -0.665 0.67 7 C 2.12% 1 P:x -0.665 0.67 9 C 2.03% 1 S -3.310 1.00 20 H 2.03% 1 S -3.310 1.00 12 H 1.74% 1 S -3.310 1.00 18 H 1.74% 1 S -3.310 1.00 14 H 1.65% 1 P:x -0.665 0.67 2 C 1.65% 1 P:x -0.665 0.67 5 C 1.63% 1 S -3.310 1.00 19 H 1.63% 1 S -3.310 1.00 16 H -16.024 1.00 20 A 7.91% 1 P:y -0.665 0.67 7 C 7.91% 1 P:y -0.665 0.67 9 C 5.69% 1 P:y -0.665 0.67 10 C 5.69% 1 P:y -0.665 0.67 3 C 5.47% 1 S -3.310 1.00 18 H 5.47% 1 S -3.310 1.00 14 H 4.98% 1 P:y -0.665 0.67 6 C 4.98% 1 P:y -0.665 0.67 8 C 4.44% 1 P:x -0.665 0.67 2 C 4.44% 1 P:x -0.665 0.67 5 C 3.55% 1 S -3.310 1.00 17 H 3.55% 1 S -3.310 1.00 15 H 3.32% 1 P:x -0.665 0.67 6 C 3.32% 1 P:x -0.665 0.67 8 C 2.93% 1 S -3.310 1.00 20 H 2.93% 1 S -3.310 1.00 12 H 2.21% 1 P:x -0.665 0.67 4 C 2.21% 1 P:x -0.665 0.67 1 C 1.81% 2 S -9.897 2.00 8 C 1.81% 2 S -9.897 2.00 6 C 1.68% 1 S -3.310 1.00 11 H 1.68% 1 S -3.310 1.00 13 H 1.47% 1 P:y -0.665 0.67 1 C 1.47% 1 P:y -0.665 0.67 4 C 1.09% 1 P:x -0.665 0.67 9 C 1.09% 1 P:x -0.665 0.67 7 C -15.619 1.00 21 A 10.32% 1 P:y -0.665 0.67 8 C 10.32% 1 P:y -0.665 0.67 6 C 6.32% 1 P:x -0.665 0.67 3 C 6.32% 1 P:x -0.665 0.67 10 C 5.86% 1 P:x -0.665 0.67 1 C 5.86% 1 P:x -0.665 0.67 4 C 4.24% 1 P:y -0.665 0.67 9 C 4.24% 1 P:y -0.665 0.67 7 C 4.17% 1 P:x -0.665 0.67 7 C 4.17% 1 P:x -0.665 0.67 9 C 4.05% 1 S -3.310 1.00 19 H 4.05% 1 S -3.310 1.00 16 H 3.83% 1 S -3.310 1.00 17 H 3.83% 1 S -3.310 1.00 15 H 3.26% 1 P:y -0.665 0.67 5 C 3.26% 1 P:y -0.665 0.67 2 C 1.77% 1 P:y -0.665 0.67 4 C 1.77% 1 P:y -0.665 0.67 1 C 1.37% 2 S -9.897 2.00 2 C 1.37% 2 S -9.897 2.00 5 C 1.15% 1 P:x -0.665 0.67 2 C 1.15% 1 P:x -0.665 0.67 5 C -14.890 1.00 22 A 5.57% 1 P:x -0.665 0.67 6 C 5.57% 1 P:x -0.665 0.67 8 C 5.56% 1 P:x -0.665 0.67 2 C 5.56% 1 P:x -0.665 0.67 5 C 5.18% 1 S -3.310 1.00 20 H 5.18% 1 S -3.310 1.00 12 H 4.49% 1 P:y -0.665 0.67 1 C 4.49% 1 P:y -0.665 0.67 4 C 4.11% 1 S -3.310 1.00 13 H 4.11% 1 S -3.310 1.00 11 H 3.64% 1 P:x -0.665 0.67 7 C 3.64% 1 P:x -0.665 0.67 9 C 3.55% 1 P:y -0.665 0.67 10 C 3.55% 1 P:y -0.665 0.67 3 C 3.29% 1 P:x -0.665 0.67 3 C 3.29% 1 P:x -0.665 0.67 10 C 2.90% 1 P:y -0.665 0.67 9 C 2.90% 1 P:y -0.665 0.67 7 C 2.63% 2 S -9.897 2.00 4 C 2.63% 2 S -9.897 2.00 1 C 2.55% 2 S -9.897 2.00 3 C 2.55% 2 S -9.897 2.00 10 C 2.40% 1 S -3.310 1.00 18 H 2.40% 1 S -3.310 1.00 14 H 2.25% 2 S -9.897 2.00 5 C 2.25% 2 S -9.897 2.00 2 C -14.641 1.00 23 A 9.77% 1 P:y -0.665 0.67 5 C 9.77% 1 P:y -0.665 0.67 2 C 7.62% 1 P:y -0.665 0.67 9 C 7.62% 1 P:y -0.665 0.67 7 C 7.12% 1 S -3.310 1.00 13 H 7.12% 1 S -3.310 1.00 11 H 6.19% 1 P:y -0.665 0.67 4 C 6.19% 1 P:y -0.665 0.67 1 C 4.29% 1 S -3.310 1.00 14 H 4.29% 1 S -3.310 1.00 18 H 2.56% 1 P:x -0.665 0.67 6 C 2.56% 1 P:x -0.665 0.67 8 C 2.43% 1 P:x -0.665 0.67 5 C 2.43% 1 P:x -0.665 0.67 2 C 2.18% 1 S -3.310 1.00 12 H 2.18% 1 S -3.310 1.00 20 H 2.16% 1 P:y -0.665 0.67 3 C 2.16% 1 P:y -0.665 0.67 10 C 1.42% 2 S -9.897 2.00 1 C 1.42% 2 S -9.897 2.00 4 C 1.39% 1 P:x -0.665 0.67 4 C 1.39% 1 P:x -0.665 0.67 1 C 1.37% 1 S -3.310 1.00 19 H 1.37% 1 S -3.310 1.00 16 H -14.482 1.00 24 A 16.52% 1 P:x -0.665 0.67 7 C 16.52% 1 P:x -0.665 0.67 9 C 9.71% 1 S -3.310 1.00 16 H 9.71% 1 S -3.310 1.00 19 H 8.38% 1 P:y -0.665 0.67 6 C 8.38% 1 P:y -0.665 0.67 8 C 3.66% 1 S -3.310 1.00 15 H 3.66% 1 S -3.310 1.00 17 H 2.89% 1 P:x -0.665 0.67 8 C 2.89% 1 P:x -0.665 0.67 6 C 2.65% 1 P:x -0.665 0.67 2 C 2.65% 1 P:x -0.665 0.67 5 C 2.25% 1 P:y -0.665 0.67 7 C 2.25% 1 P:y -0.665 0.67 9 C 1.61% 1 S -3.310 1.00 11 H 1.61% 1 S -3.310 1.00 13 H -13.933 1.00 25 A 18.65% 1 P:y -0.665 0.67 10 C 18.65% 1 P:y -0.665 0.67 3 C 9.50% 1 S -3.310 1.00 20 H 9.50% 1 S -3.310 1.00 12 H 8.48% 1 P:x -0.665 0.67 2 C 8.48% 1 P:x -0.665 0.67 5 C 5.35% 1 S -3.310 1.00 11 H 5.35% 1 S -3.310 1.00 13 H 2.43% 1 P:y -0.665 0.67 2 C 2.43% 1 P:y -0.665 0.67 5 C 2.19% 1 P:x -0.665 0.67 1 C 2.19% 1 P:x -0.665 0.67 4 C -13.548 1.00 26 A 11.60% 1 P:x -0.665 0.67 9 C 11.60% 1 P:x -0.665 0.67 7 C 7.25% 1 P:x -0.665 0.67 10 C 7.25% 1 P:x -0.665 0.67 3 C 6.47% 1 P:x -0.665 0.67 8 C 6.47% 1 P:x -0.665 0.67 6 C 5.44% 1 P:x -0.665 0.67 5 C 5.44% 1 P:x -0.665 0.67 2 C 5.43% 1 P:x -0.665 0.67 4 C 5.43% 1 P:x -0.665 0.67 1 C 4.58% 1 S -3.310 1.00 19 H 4.58% 1 S -3.310 1.00 16 H 2.86% 1 P:y -0.665 0.67 8 C 2.86% 1 P:y -0.665 0.67 6 C 2.65% 1 S -3.310 1.00 17 H 2.65% 1 S -3.310 1.00 15 H 1.35% 1 P:y -0.665 0.67 5 C 1.35% 1 P:y -0.665 0.67 2 C -13.234 1.00 27 A 12.36% 1 P:y -0.665 0.67 9 C 12.36% 1 P:y -0.665 0.67 7 C 7.97% 1 S -3.310 1.00 14 H 7.97% 1 S -3.310 1.00 18 H 4.70% 1 P:y -0.665 0.67 3 C 4.70% 1 P:y -0.665 0.67 10 C 4.08% 1 S -3.310 1.00 15 H 4.08% 1 S -3.310 1.00 17 H 3.90% 1 P:x -0.665 0.67 6 C 3.90% 1 P:x -0.665 0.67 8 C 3.63% 1 S -3.310 1.00 12 H 3.63% 1 S -3.310 1.00 20 H 2.90% 1 P:y -0.665 0.67 6 C 2.90% 1 P:y -0.665 0.67 8 C 2.50% 1 P:x -0.665 0.67 2 C 2.50% 1 P:x -0.665 0.67 5 C 1.87% 1 S -3.310 1.00 19 H 1.87% 1 S -3.310 1.00 16 H 1.62% 1 P:x -0.665 0.67 3 C 1.62% 1 P:x -0.665 0.67 10 C 1.62% 1 P:y -0.665 0.67 2 C 1.62% 1 P:y -0.665 0.67 5 C 1.13% 1 P:y -0.665 0.67 1 C 1.13% 1 P:y -0.665 0.67 4 C -12.958 1.00 28 A 18.96% 1 P:z -0.665 0.67 1 C 18.96% 1 P:z -0.665 0.67 4 C 12.53% 1 P:z -0.665 0.67 2 C 12.53% 1 P:z -0.665 0.67 5 C 12.39% 1 P:z -0.665 0.67 10 C 12.39% 1 P:z -0.665 0.67 3 C 4.78% 1 P:z -0.665 0.67 8 C 4.78% 1 P:z -0.665 0.67 6 C 1.34% 1 P:z -0.665 0.67 9 C 1.34% 1 P:z -0.665 0.67 7 C -12.356 1.00 29 A 9.32% 1 P:y -0.665 0.67 6 C 9.32% 1 P:y -0.665 0.67 8 C 9.31% 1 P:y -0.665 0.67 9 C 9.31% 1 P:y -0.665 0.67 7 C 8.37% 1 S -3.310 1.00 15 H 8.37% 1 S -3.310 1.00 17 H 6.70% 1 S -3.310 1.00 18 H 6.70% 1 S -3.310 1.00 14 H 5.14% 1 S -3.310 1.00 19 H 5.14% 1 S -3.310 1.00 16 H 3.83% 1 P:x -0.665 0.67 4 C 3.83% 1 P:x -0.665 0.67 1 C 2.73% 1 P:y -0.665 0.67 4 C 2.73% 1 P:y -0.665 0.67 1 C 2.00% 1 P:y -0.665 0.67 5 C 2.00% 1 P:y -0.665 0.67 2 C -12.101 1.00 30 A 9.98% 1 P:x -0.665 0.67 3 C 9.98% 1 P:x -0.665 0.67 10 C 9.96% 1 P:x -0.665 0.67 4 C 9.96% 1 P:x -0.665 0.67 1 C 7.84% 1 P:x -0.665 0.67 5 C 7.84% 1 P:x -0.665 0.67 2 C 6.99% 1 S -3.310 1.00 13 H 6.99% 1 S -3.310 1.00 11 H 4.54% 1 P:x -0.665 0.67 6 C 4.54% 1 P:x -0.665 0.67 8 C 2.81% 1 P:x -0.665 0.67 7 C 2.81% 1 P:x -0.665 0.67 9 C 2.58% 1 S -3.310 1.00 19 H 2.58% 1 S -3.310 1.00 16 H 2.37% 1 P:y -0.665 0.67 8 C 2.37% 1 P:y -0.665 0.67 6 C -11.848 1.00 31 A 9.93% 1 P:y -0.665 0.67 4 C 9.93% 1 P:y -0.665 0.67 1 C 9.44% 1 P:y -0.665 0.67 5 C 9.44% 1 P:y -0.665 0.67 2 C 7.31% 1 S -3.310 1.00 12 H 7.31% 1 S -3.310 1.00 20 H 6.60% 1 P:y -0.665 0.67 3 C 6.60% 1 P:y -0.665 0.67 10 C 4.23% 1 S -3.310 1.00 17 H 4.23% 1 S -3.310 1.00 15 H 4.04% 1 P:y -0.665 0.67 8 C 4.04% 1 P:y -0.665 0.67 6 C 2.52% 1 S -3.310 1.00 13 H 2.52% 1 S -3.310 1.00 11 H 2.46% 1 P:y -0.665 0.67 9 C 2.46% 1 P:y -0.665 0.67 7 C 1.83% 1 S -3.310 1.00 18 H 1.83% 1 S -3.310 1.00 14 H 1.12% 1 S -3.310 1.00 19 H 1.12% 1 S -3.310 1.00 16 H -11.599 1.00 32 A 19.06% 1 P:z -0.665 0.67 4 C 19.06% 1 P:z -0.665 0.67 1 C 17.11% 1 P:z -0.665 0.67 6 C 17.11% 1 P:z -0.665 0.67 8 C 8.77% 1 P:z -0.665 0.67 7 C 8.77% 1 P:z -0.665 0.67 9 C 2.68% 1 P:z -0.665 0.67 5 C 2.68% 1 P:z -0.665 0.67 2 C 2.38% 1 P:z -0.665 0.67 3 C 2.38% 1 P:z -0.665 0.67 10 C -10.242 1.00 33 A 22.85% 1 P:z -0.665 0.67 7 C 22.85% 1 P:z -0.665 0.67 9 C 19.17% 1 P:z -0.665 0.67 8 C 19.17% 1 P:z -0.665 0.67 6 C 4.01% 1 P:z -0.665 0.67 3 C 4.01% 1 P:z -0.665 0.67 10 C 3.91% 1 P:z -0.665 0.67 5 C 3.91% 1 P:z -0.665 0.67 2 C -9.712 1.00 34 A 25.26% 1 P:z -0.665 0.67 10 C 25.26% 1 P:z -0.665 0.67 3 C 24.72% 1 P:z -0.665 0.67 2 C 24.72% 1 P:z -0.665 0.67 5 C -9.096 1.00 35 A 20.85% 1 P:z -0.665 0.67 9 C 20.85% 1 P:z -0.665 0.67 7 C 14.65% 1 P:z -0.665 0.67 4 C 14.65% 1 P:z -0.665 0.67 1 C 5.69% 1 P:z -0.665 0.67 8 C 5.69% 1 P:z -0.665 0.67 6 C 4.73% 1 P:z -0.665 0.67 5 C 4.73% 1 P:z -0.665 0.67 2 C 4.08% 1 P:z -0.665 0.67 10 C 4.08% 1 P:z -0.665 0.67 3 C -5.588 0.00 36 A 16.34% 1 P:z -0.665 0.67 9 C 16.34% 1 P:z -0.665 0.67 7 C 15.52% 1 P:z -0.665 0.67 1 C 15.52% 1 P:z -0.665 0.67 4 C 7.27% 1 P:z -0.665 0.67 2 C 7.27% 1 P:z -0.665 0.67 5 C 5.58% 1 P:z -0.665 0.67 6 C 5.58% 1 P:z -0.665 0.67 8 C 5.29% 1 P:z -0.665 0.67 10 C 5.29% 1 P:z -0.665 0.67 3 C -4.012 0.00 37 A 26.43% 1 P:z -0.665 0.67 10 C 26.43% 1 P:z -0.665 0.67 3 C 23.49% 1 P:z -0.665 0.67 5 C 23.49% 1 P:z -0.665 0.67 2 C -3.776 0.00 38 A 22.06% 1 P:z -0.665 0.67 6 C 22.06% 1 P:z -0.665 0.67 8 C 18.98% 1 P:z -0.665 0.67 9 C 18.98% 1 P:z -0.665 0.67 7 C 4.71% 1 P:z -0.665 0.67 3 C 4.71% 1 P:z -0.665 0.67 10 C 4.25% 1 P:z -0.665 0.67 2 C 4.25% 1 P:z -0.665 0.67 5 C -2.158 0.00 39 A 20.47% 1 P:z -0.665 0.67 8 C 20.47% 1 P:z -0.665 0.67 6 C 15.39% 1 P:z -0.665 0.67 1 C 15.39% 1 P:z -0.665 0.67 4 C 9.46% 1 P:z -0.665 0.67 9 C 9.46% 1 P:z -0.665 0.67 7 C 2.80% 1 P:z -0.665 0.67 2 C 2.80% 1 P:z -0.665 0.67 5 C 1.88% 1 P:z -0.665 0.67 10 C 1.88% 1 P:z -0.665 0.67 3 C *** SPIN 2 *** E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -25.094 1.00 11 A 15.78% 2 S -9.897 2.00 1 C 15.78% 2 S -9.897 2.00 4 C 12.30% 2 S -9.897 2.00 2 C 12.30% 2 S -9.897 2.00 5 C 12.20% 2 S -9.897 2.00 10 C 12.20% 2 S -9.897 2.00 3 C 3.26% 2 S -9.897 2.00 8 C 3.26% 2 S -9.897 2.00 6 C 1.32% 1 P:y -0.665 0.67 10 C 1.32% 1 P:y -0.665 0.67 3 C -23.675 1.00 12 A 15.56% 2 S -9.897 2.00 6 C 15.56% 2 S -9.897 2.00 8 C 14.78% 2 S -9.897 2.00 4 C 14.78% 2 S -9.897 2.00 1 C 6.85% 2 S -9.897 2.00 7 C 6.85% 2 S -9.897 2.00 9 C 2.56% 2 S -9.897 2.00 5 C 2.56% 2 S -9.897 2.00 2 C 1.97% 2 S -9.897 2.00 3 C 1.97% 2 S -9.897 2.00 10 C 1.51% 1 P:x -0.665 0.67 10 C 1.51% 1 P:x -0.665 0.67 3 C 1.38% 1 S -3.310 1.00 15 H 1.38% 1 S -3.310 1.00 17 H 1.19% 1 P:y -0.665 0.67 5 C 1.19% 1 P:y -0.665 0.67 2 C 1.18% 1 P:x -0.665 0.67 9 C 1.18% 1 P:x -0.665 0.67 7 C -22.682 1.00 13 A 17.37% 2 S -9.897 2.00 6 C 17.37% 2 S -9.897 2.00 8 C 15.39% 2 S -9.897 2.00 7 C 15.39% 2 S -9.897 2.00 9 C 2.72% 1 P:x -0.665 0.67 1 C 2.72% 1 P:x -0.665 0.67 4 C 2.38% 2 S -9.897 2.00 10 C 2.38% 2 S -9.897 2.00 3 C 1.91% 2 S -9.897 2.00 5 C 1.91% 2 S -9.897 2.00 2 C 1.77% 1 S -3.310 1.00 15 H 1.77% 1 S -3.310 1.00 17 H 1.57% 1 S -3.310 1.00 14 H 1.57% 1 S -3.310 1.00 18 H 1.51% 1 P:x -0.665 0.67 7 C 1.51% 1 P:x -0.665 0.67 9 C 1.50% 1 S -3.310 1.00 16 H 1.50% 1 S -3.310 1.00 19 H 1.25% 1 P:x -0.665 0.67 6 C 1.25% 1 P:x -0.665 0.67 8 C -22.201 1.00 14 A 20.22% 2 S -9.897 2.00 3 C 20.22% 2 S -9.897 2.00 10 C 16.92% 2 S -9.897 2.00 2 C 16.92% 2 S -9.897 2.00 5 C 3.74% 1 P:y -0.665 0.67 1 C 3.74% 1 P:y -0.665 0.67 4 C 2.63% 1 S -3.310 1.00 12 H 2.63% 1 S -3.310 1.00 20 H 2.29% 1 S -3.310 1.00 11 H 2.29% 1 S -3.310 1.00 13 H 1.18% 1 P:x -0.665 0.67 4 C 1.18% 1 P:x -0.665 0.67 1 C -21.472 1.00 15 A 13.83% 2 S -9.897 2.00 9 C 13.83% 2 S -9.897 2.00 7 C 9.80% 2 S -9.897 2.00 4 C 9.80% 2 S -9.897 2.00 1 C 5.45% 2 S -9.897 2.00 2 C 5.45% 2 S -9.897 2.00 5 C 4.81% 1 P:x -0.665 0.67 6 C 4.81% 1 P:x -0.665 0.67 8 C 3.97% 2 S -9.897 2.00 8 C 3.97% 2 S -9.897 2.00 6 C 2.41% 1 P:x -0.665 0.67 3 C 2.41% 1 P:x -0.665 0.67 10 C 1.97% 1 S -3.310 1.00 19 H 1.97% 1 S -3.310 1.00 16 H 1.78% 2 S -9.897 2.00 10 C 1.78% 2 S -9.897 2.00 3 C 1.58% 1 S -3.310 1.00 18 H 1.58% 1 S -3.310 1.00 14 H 1.16% 1 P:y -0.665 0.67 5 C 1.16% 1 P:y -0.665 0.67 2 C -19.388 1.00 16 A 7.78% 2 S -9.897 2.00 9 C 7.78% 2 S -9.897 2.00 7 C 7.18% 2 S -9.897 2.00 5 C 7.18% 2 S -9.897 2.00 2 C 6.43% 1 P:x -0.665 0.67 10 C 6.43% 1 P:x -0.665 0.67 3 C 5.93% 1 P:x -0.665 0.67 8 C 5.93% 1 P:x -0.665 0.67 6 C 5.50% 2 S -9.897 2.00 4 C 5.50% 2 S -9.897 2.00 1 C 4.89% 1 P:y -0.665 0.67 1 C 4.89% 1 P:y -0.665 0.67 4 C 2.44% 2 S -9.897 2.00 6 C 2.44% 2 S -9.897 2.00 8 C 2.42% 1 S -3.310 1.00 11 H 2.42% 1 S -3.310 1.00 13 H 2.27% 1 S -3.310 1.00 18 H 2.27% 1 S -3.310 1.00 14 H 1.96% 1 S -3.310 1.00 19 H 1.96% 1 S -3.310 1.00 16 H 1.09% 1 S -3.310 1.00 15 H 1.09% 1 S -3.310 1.00 17 H 1.07% 1 P:y -0.665 0.67 5 C 1.07% 1 P:y -0.665 0.67 2 C -18.681 1.00 17 A 12.68% 2 S -9.897 2.00 3 C 12.68% 2 S -9.897 2.00 10 C 5.62% 1 P:y -0.665 0.67 4 C 5.62% 1 P:y -0.665 0.67 1 C 5.16% 1 S -3.310 1.00 20 H 5.16% 1 S -3.310 1.00 12 H 4.27% 1 P:x -0.665 0.67 2 C 4.27% 1 P:x -0.665 0.67 5 C 4.10% 1 P:y -0.665 0.67 2 C 4.10% 1 P:y -0.665 0.67 5 C 3.73% 1 P:x -0.665 0.67 1 C 3.73% 1 P:x -0.665 0.67 4 C 3.43% 2 S -9.897 2.00 5 C 3.43% 2 S -9.897 2.00 2 C 2.70% 2 S -9.897 2.00 1 C 2.70% 2 S -9.897 2.00 4 C 1.72% 2 S -9.897 2.00 9 C 1.72% 2 S -9.897 2.00 7 C 1.43% 1 S -3.310 1.00 13 H 1.43% 1 S -3.310 1.00 11 H 1.36% 1 P:y -0.665 0.67 10 C 1.36% 1 P:y -0.665 0.67 3 C 1.15% 1 P:y -0.665 0.67 6 C 1.15% 1 P:y -0.665 0.67 8 C -17.855 1.00 18 A 9.43% 2 S -9.897 2.00 6 C 9.43% 2 S -9.897 2.00 8 C 8.19% 2 S -9.897 2.00 7 C 8.19% 2 S -9.897 2.00 9 C 5.08% 1 S -3.310 1.00 14 H 5.08% 1 S -3.310 1.00 18 H 4.93% 1 S -3.310 1.00 15 H 4.93% 1 S -3.310 1.00 17 H 3.16% 1 S -3.310 1.00 16 H 3.16% 1 S -3.310 1.00 19 H 2.96% 1 P:x -0.665 0.67 4 C 2.96% 1 P:x -0.665 0.67 1 C 2.95% 1 P:x -0.665 0.67 7 C 2.95% 1 P:x -0.665 0.67 9 C 2.44% 2 S -9.897 2.00 3 C 2.44% 2 S -9.897 2.00 10 C 2.31% 1 P:y -0.665 0.67 1 C 2.31% 1 P:y -0.665 0.67 4 C 2.05% 1 P:x -0.665 0.67 8 C 2.05% 1 P:x -0.665 0.67 6 C 1.67% 1 P:y -0.665 0.67 6 C 1.67% 1 P:y -0.665 0.67 8 C 1.34% 1 P:y -0.665 0.67 7 C 1.34% 1 P:y -0.665 0.67 9 C -17.310 1.00 19 A 6.82% 1 P:y -0.665 0.67 2 C 6.82% 1 P:y -0.665 0.67 5 C 4.93% 1 S -3.310 1.00 11 H 4.93% 1 S -3.310 1.00 13 H 4.50% 1 P:y -0.665 0.67 10 C 4.50% 1 P:y -0.665 0.67 3 C 4.13% 1 P:x -0.665 0.67 1 C 4.13% 1 P:x -0.665 0.67 4 C 4.08% 1 P:x -0.665 0.67 10 C 4.08% 1 P:x -0.665 0.67 3 C 3.42% 2 S -9.897 2.00 8 C 3.42% 2 S -9.897 2.00 6 C 3.33% 2 S -9.897 2.00 9 C 3.33% 2 S -9.897 2.00 7 C 3.04% 2 S -9.897 2.00 2 C 3.04% 2 S -9.897 2.00 5 C 2.21% 2 S -9.897 2.00 4 C 2.21% 2 S -9.897 2.00 1 C 2.20% 1 S -3.310 1.00 17 H 2.20% 1 S -3.310 1.00 15 H 2.06% 1 S -3.310 1.00 20 H 2.06% 1 S -3.310 1.00 12 H 1.94% 1 P:x -0.665 0.67 7 C 1.94% 1 P:x -0.665 0.67 9 C 1.84% 1 P:x -0.665 0.67 2 C 1.84% 1 P:x -0.665 0.67 5 C 1.78% 1 S -3.310 1.00 18 H 1.78% 1 S -3.310 1.00 14 H 1.73% 1 S -3.310 1.00 19 H 1.73% 1 S -3.310 1.00 16 H -15.974 1.00 20 A 7.70% 1 P:y -0.665 0.67 7 C 7.70% 1 P:y -0.665 0.67 9 C 5.61% 1 S -3.310 1.00 18 H 5.61% 1 S -3.310 1.00 14 H 5.58% 1 P:y -0.665 0.67 10 C 5.58% 1 P:y -0.665 0.67 3 C 5.25% 1 P:y -0.665 0.67 6 C 5.25% 1 P:y -0.665 0.67 8 C 4.36% 1 P:x -0.665 0.67 2 C 4.36% 1 P:x -0.665 0.67 5 C 3.79% 1 S -3.310 1.00 17 H 3.79% 1 S -3.310 1.00 15 H 3.17% 1 P:x -0.665 0.67 6 C 3.17% 1 P:x -0.665 0.67 8 C 2.92% 1 S -3.310 1.00 20 H 2.92% 1 S -3.310 1.00 12 H 2.06% 1 P:x -0.665 0.67 4 C 2.06% 1 P:x -0.665 0.67 1 C 1.88% 2 S -9.897 2.00 8 C 1.88% 2 S -9.897 2.00 6 C 1.58% 1 S -3.310 1.00 11 H 1.58% 1 S -3.310 1.00 13 H 1.42% 1 P:y -0.665 0.67 1 C 1.42% 1 P:y -0.665 0.67 4 C 1.09% 1 P:x -0.665 0.67 10 C 1.09% 1 P:x -0.665 0.67 3 C 1.06% 1 P:x -0.665 0.67 9 C 1.06% 1 P:x -0.665 0.67 7 C -15.570 1.00 21 A 10.45% 1 P:y -0.665 0.67 8 C 10.45% 1 P:y -0.665 0.67 6 C 6.22% 1 P:x -0.665 0.67 3 C 6.22% 1 P:x -0.665 0.67 10 C 5.87% 1 P:x -0.665 0.67 1 C 5.87% 1 P:x -0.665 0.67 4 C 4.09% 1 S -3.310 1.00 19 H 4.09% 1 S -3.310 1.00 16 H 4.06% 1 P:y -0.665 0.67 9 C 4.06% 1 P:y -0.665 0.67 7 C 4.04% 1 P:x -0.665 0.67 7 C 4.04% 1 P:x -0.665 0.67 9 C 3.87% 1 S -3.310 1.00 17 H 3.87% 1 S -3.310 1.00 15 H 3.23% 1 P:y -0.665 0.67 5 C 3.23% 1 P:y -0.665 0.67 2 C 1.67% 1 P:y -0.665 0.67 4 C 1.67% 1 P:y -0.665 0.67 1 C 1.40% 2 S -9.897 2.00 2 C 1.40% 2 S -9.897 2.00 5 C 1.11% 1 P:x -0.665 0.67 2 C 1.11% 1 P:x -0.665 0.67 5 C 1.06% 1 S -3.310 1.00 12 H 1.06% 1 S -3.310 1.00 20 H -14.827 1.00 22 A 5.95% 1 P:x -0.665 0.67 2 C 5.95% 1 P:x -0.665 0.67 5 C 5.33% 1 S -3.310 1.00 20 H 5.33% 1 S -3.310 1.00 12 H 5.18% 1 P:x -0.665 0.67 6 C 5.18% 1 P:x -0.665 0.67 8 C 4.54% 1 S -3.310 1.00 13 H 4.54% 1 S -3.310 1.00 11 H 4.10% 1 P:y -0.665 0.67 1 C 4.10% 1 P:y -0.665 0.67 4 C 3.74% 1 P:y -0.665 0.67 10 C 3.74% 1 P:y -0.665 0.67 3 C 3.65% 1 P:x -0.665 0.67 7 C 3.65% 1 P:x -0.665 0.67 9 C 3.44% 1 P:x -0.665 0.67 3 C 3.44% 1 P:x -0.665 0.67 10 C 2.77% 2 S -9.897 2.00 4 C 2.77% 2 S -9.897 2.00 1 C 2.45% 1 P:y -0.665 0.67 7 C 2.45% 1 P:y -0.665 0.67 9 C 2.44% 2 S -9.897 2.00 3 C 2.44% 2 S -9.897 2.00 10 C 2.22% 1 S -3.310 1.00 18 H 2.22% 1 S -3.310 1.00 14 H 2.21% 2 S -9.897 2.00 5 C 2.21% 2 S -9.897 2.00 2 C -14.577 1.00 23 A 10.07% 1 P:y -0.665 0.67 5 C 10.07% 1 P:y -0.665 0.67 2 C 7.79% 1 P:y -0.665 0.67 9 C 7.79% 1 P:y -0.665 0.67 7 C 6.77% 1 S -3.310 1.00 13 H 6.77% 1 S -3.310 1.00 11 H 6.61% 1 P:y -0.665 0.67 4 C 6.61% 1 P:y -0.665 0.67 1 C 4.57% 1 S -3.310 1.00 14 H 4.57% 1 S -3.310 1.00 18 H 2.87% 1 P:x -0.665 0.67 6 C 2.87% 1 P:x -0.665 0.67 8 C 2.22% 1 P:x -0.665 0.67 5 C 2.22% 1 P:x -0.665 0.67 2 C 1.85% 1 P:y -0.665 0.67 3 C 1.85% 1 P:y -0.665 0.67 10 C 1.84% 1 S -3.310 1.00 12 H 1.84% 1 S -3.310 1.00 20 H 1.40% 1 P:x -0.665 0.67 4 C 1.40% 1 P:x -0.665 0.67 1 C 1.34% 1 S -3.310 1.00 19 H 1.34% 1 S -3.310 1.00 16 H 1.30% 2 S -9.897 2.00 1 C 1.30% 2 S -9.897 2.00 4 C -14.412 1.00 24 A 16.30% 1 P:x -0.665 0.67 7 C 16.30% 1 P:x -0.665 0.67 9 C 9.79% 1 S -3.310 1.00 16 H 9.79% 1 S -3.310 1.00 19 H 8.45% 1 P:y -0.665 0.67 6 C 8.45% 1 P:y -0.665 0.67 8 C 3.65% 1 S -3.310 1.00 15 H 3.65% 1 S -3.310 1.00 17 H 2.92% 1 P:x -0.665 0.67 8 C 2.92% 1 P:x -0.665 0.67 6 C 2.73% 1 P:x -0.665 0.67 2 C 2.73% 1 P:x -0.665 0.67 5 C 2.05% 1 P:y -0.665 0.67 7 C 2.05% 1 P:y -0.665 0.67 9 C 1.67% 1 S -3.310 1.00 11 H 1.67% 1 S -3.310 1.00 13 H -13.916 1.00 25 A 18.83% 1 P:y -0.665 0.67 10 C 18.83% 1 P:y -0.665 0.67 3 C 9.66% 1 S -3.310 1.00 20 H 9.66% 1 S -3.310 1.00 12 H 9.04% 1 P:x -0.665 0.67 2 C 9.04% 1 P:x -0.665 0.67 5 C 5.47% 1 S -3.310 1.00 11 H 5.47% 1 S -3.310 1.00 13 H 2.18% 1 P:y -0.665 0.67 2 C 2.18% 1 P:y -0.665 0.67 5 C 1.91% 1 P:x -0.665 0.67 1 C 1.91% 1 P:x -0.665 0.67 4 C -13.478 1.00 26 A 11.80% 1 P:x -0.665 0.67 9 C 11.80% 1 P:x -0.665 0.67 7 C 7.19% 1 P:x -0.665 0.67 10 C 7.19% 1 P:x -0.665 0.67 3 C 6.91% 1 P:x -0.665 0.67 8 C 6.91% 1 P:x -0.665 0.67 6 C 5.60% 1 P:x -0.665 0.67 4 C 5.60% 1 P:x -0.665 0.67 1 C 4.64% 1 S -3.310 1.00 19 H 4.64% 1 S -3.310 1.00 16 H 4.61% 1 P:x -0.665 0.67 5 C 4.61% 1 P:x -0.665 0.67 2 C 2.91% 1 P:y -0.665 0.67 8 C 2.91% 1 P:y -0.665 0.67 6 C 2.70% 1 S -3.310 1.00 17 H 2.70% 1 S -3.310 1.00 15 H 1.58% 1 P:y -0.665 0.67 5 C 1.58% 1 P:y -0.665 0.67 2 C -13.185 1.00 27 A 12.34% 1 P:y -0.665 0.67 7 C 12.34% 1 P:y -0.665 0.67 9 C 8.21% 1 S -3.310 1.00 14 H 8.21% 1 S -3.310 1.00 18 H 4.61% 1 P:y -0.665 0.67 3 C 4.61% 1 P:y -0.665 0.67 10 C 4.00% 1 P:x -0.665 0.67 6 C 4.00% 1 P:x -0.665 0.67 8 C 3.90% 1 S -3.310 1.00 15 H 3.90% 1 S -3.310 1.00 17 H 3.62% 1 S -3.310 1.00 12 H 3.62% 1 S -3.310 1.00 20 H 2.77% 1 P:y -0.665 0.67 6 C 2.77% 1 P:y -0.665 0.67 8 C 2.46% 1 P:x -0.665 0.67 2 C 2.46% 1 P:x -0.665 0.67 5 C 1.95% 1 S -3.310 1.00 19 H 1.95% 1 S -3.310 1.00 16 H 1.71% 1 P:y -0.665 0.67 2 C 1.71% 1 P:y -0.665 0.67 5 C 1.62% 1 P:x -0.665 0.67 3 C 1.62% 1 P:x -0.665 0.67 10 C 1.18% 1 P:y -0.665 0.67 1 C 1.18% 1 P:y -0.665 0.67 4 C -12.690 1.00 28 A 17.79% 1 P:z -0.665 0.67 1 C 17.79% 1 P:z -0.665 0.67 4 C 13.21% 1 P:z -0.665 0.67 2 C 13.21% 1 P:z -0.665 0.67 5 C 13.15% 1 P:z -0.665 0.67 10 C 13.15% 1 P:z -0.665 0.67 3 C 4.77% 1 P:z -0.665 0.67 8 C 4.77% 1 P:z -0.665 0.67 6 C 1.07% 1 P:z -0.665 0.67 9 C 1.07% 1 P:z -0.665 0.67 7 C -12.317 1.00 29 A 9.32% 1 P:y -0.665 0.67 9 C 9.32% 1 P:y -0.665 0.67 7 C 9.13% 1 P:y -0.665 0.67 6 C 9.13% 1 P:y -0.665 0.67 8 C 8.16% 1 S -3.310 1.00 15 H 8.16% 1 S -3.310 1.00 17 H 6.90% 1 S -3.310 1.00 18 H 6.90% 1 S -3.310 1.00 14 H 5.41% 1 S -3.310 1.00 19 H 5.41% 1 S -3.310 1.00 16 H 3.78% 1 P:x -0.665 0.67 4 C 3.78% 1 P:x -0.665 0.67 1 C 2.70% 1 P:y -0.665 0.67 4 C 2.70% 1 P:y -0.665 0.67 1 C 2.01% 1 P:y -0.665 0.67 5 C 2.01% 1 P:y -0.665 0.67 2 C -12.067 1.00 30 A 9.89% 1 P:x -0.665 0.67 4 C 9.89% 1 P:x -0.665 0.67 1 C 9.87% 1 P:x -0.665 0.67 3 C 9.87% 1 P:x -0.665 0.67 10 C 7.58% 1 P:x -0.665 0.67 5 C 7.58% 1 P:x -0.665 0.67 2 C 6.46% 1 S -3.310 1.00 13 H 6.46% 1 S -3.310 1.00 11 H 4.81% 1 P:x -0.665 0.67 6 C 4.81% 1 P:x -0.665 0.67 8 C 2.94% 1 P:x -0.665 0.67 7 C 2.94% 1 P:x -0.665 0.67 9 C 2.91% 1 S -3.310 1.00 19 H 2.91% 1 S -3.310 1.00 16 H 2.60% 1 P:y -0.665 0.67 8 C 2.60% 1 P:y -0.665 0.67 6 C -11.807 1.00 31 A 10.05% 1 P:y -0.665 0.67 4 C 10.05% 1 P:y -0.665 0.67 1 C 9.52% 1 P:y -0.665 0.67 5 C 9.52% 1 P:y -0.665 0.67 2 C 7.32% 1 S -3.310 1.00 12 H 7.32% 1 S -3.310 1.00 20 H 6.64% 1 P:y -0.665 0.67 3 C 6.64% 1 P:y -0.665 0.67 10 C 4.03% 1 S -3.310 1.00 17 H 4.03% 1 S -3.310 1.00 15 H 3.72% 1 P:y -0.665 0.67 8 C 3.72% 1 P:y -0.665 0.67 6 C 2.94% 1 S -3.310 1.00 13 H 2.94% 1 S -3.310 1.00 11 H 2.38% 1 P:y -0.665 0.67 9 C 2.38% 1 P:y -0.665 0.67 7 C 1.79% 1 S -3.310 1.00 18 H 1.79% 1 S -3.310 1.00 14 H 1.01% 1 S -3.310 1.00 19 H 1.01% 1 S -3.310 1.00 16 H -11.233 1.00 32 A 18.66% 1 P:z -0.665 0.67 4 C 18.66% 1 P:z -0.665 0.67 1 C 18.56% 1 P:z -0.665 0.67 6 C 18.56% 1 P:z -0.665 0.67 8 C 7.46% 1 P:z -0.665 0.67 7 C 7.46% 1 P:z -0.665 0.67 9 C 2.78% 1 P:z -0.665 0.67 5 C 2.78% 1 P:z -0.665 0.67 2 C 2.54% 1 P:z -0.665 0.67 3 C 2.54% 1 P:z -0.665 0.67 10 C -9.832 1.00 33 A 22.41% 1 P:z -0.665 0.67 8 C 22.41% 1 P:z -0.665 0.67 6 C 19.19% 1 P:z -0.665 0.67 7 C 19.19% 1 P:z -0.665 0.67 9 C 4.25% 1 P:z -0.665 0.67 10 C 4.25% 1 P:z -0.665 0.67 3 C 4.15% 1 P:z -0.665 0.67 5 C 4.15% 1 P:z -0.665 0.67 2 C -9.611 1.00 34 A 25.23% 1 P:z -0.665 0.67 3 C 25.23% 1 P:z -0.665 0.67 10 C 24.76% 1 P:z -0.665 0.67 2 C 24.76% 1 P:z -0.665 0.67 5 C -8.529 0.00 35 A 18.47% 1 P:z -0.665 0.67 9 C 18.47% 1 P:z -0.665 0.67 7 C 13.99% 1 P:z -0.665 0.67 4 C 13.99% 1 P:z -0.665 0.67 1 C 7.43% 1 P:z -0.665 0.67 8 C 7.43% 1 P:z -0.665 0.67 6 C 5.30% 1 P:z -0.665 0.67 5 C 5.30% 1 P:z -0.665 0.67 2 C 4.81% 1 P:z -0.665 0.67 3 C 4.81% 1 P:z -0.665 0.67 10 C -5.033 0.00 36 A 18.70% 1 P:z -0.665 0.67 9 C 18.70% 1 P:z -0.665 0.67 7 C 16.39% 1 P:z -0.665 0.67 1 C 16.39% 1 P:z -0.665 0.67 4 C 6.64% 1 P:z -0.665 0.67 2 C 6.64% 1 P:z -0.665 0.67 5 C 4.34% 1 P:z -0.665 0.67 10 C 4.34% 1 P:z -0.665 0.67 3 C 3.93% 1 P:z -0.665 0.67 6 C 3.93% 1 P:z -0.665 0.67 8 C -3.880 0.00 37 A 26.49% 1 P:z -0.665 0.67 3 C 26.49% 1 P:z -0.665 0.67 10 C 23.39% 1 P:z -0.665 0.67 5 C 23.39% 1 P:z -0.665 0.67 2 C -3.336 0.00 38 A 22.34% 1 P:z -0.665 0.67 9 C 22.34% 1 P:z -0.665 0.67 7 C 18.78% 1 P:z -0.665 0.67 6 C 18.78% 1 P:z -0.665 0.67 8 C 4.61% 1 P:z -0.665 0.67 3 C 4.61% 1 P:z -0.665 0.67 10 C 4.20% 1 P:z -0.665 0.67 2 C 4.20% 1 P:z -0.665 0.67 5 C -1.713 0.00 39 A 18.89% 1 P:z -0.665 0.67 8 C 18.89% 1 P:z -0.665 0.67 6 C 15.73% 1 P:z -0.665 0.67 1 C 15.73% 1 P:z -0.665 0.67 4 C 11.02% 1 P:z -0.665 0.67 9 C 11.02% 1 P:z -0.665 0.67 7 C 2.61% 1 P:z -0.665 0.67 2 C 2.61% 1 P:z -0.665 0.67 5 C 1.76% 1 P:z -0.665 0.67 10 C 1.76% 1 P:z -0.665 0.67 3 C =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.49961325 2) C 14.52858504 3) C 14.53019893 4) C 14.49961313 5) C 14.52858498 6) H 0.94999236 7) H 0.95281118 8) H 0.94999236 9) C 14.52541558 10) C 14.53405975 11) H 0.95016678 12) H 0.95697991 13) H 0.95030315 14) C 14.52541563 15) H 0.95697993 16) C 14.53405960 17) H 0.95016674 18) H 0.95030312 19) C 14.53019906 20) H 0.95281122 ======================== No memory problems found ======================== Maximum number of active allocate calls: 1010 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 143.62 System= 1.49 Elapsed= 146.92 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.07 0.00 0.01 1 INIT ................ 0.01 0.01 0.00 0.26 0.03 0.02 1 GEOMET ................ 0.05 0.04 0.36 23.86 0.46 0.31 1 FRAGM ................ 0.07 0.05 0.02 1.37 0.17 0.12 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.01 0.00 0.26 0.01 0.01 1 MAINSY ................ 0.03 0.02 0.01 0.78 0.07 0.05 1 SYMFIT ................ 0.06 0.04 0.00 0.00 0.06 0.04 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.01 0.01 0.00 0.00 0.01 0.01 1 FITINT ................ 5.42 3.78 0.00 0.13 5.43 3.70 1 CLSMAT ................ 0.01 0.01 0.00 0.00 0.01 0.01 1 ORTHON ................ 0.05 0.03 0.00 0.00 0.05 0.03 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 GENPT ................ 2.33 1.62 0.28 19.02 2.70 1.84 1 PTBAS ................ 0.49 0.34 0.00 0.00 0.49 0.34 15 FOCKY ................ 7.01 73.20 0.01 10.26 7.05 71.96 15 FOCKTR ................ 0.00 0.05 0.00 0.00 0.00 0.04 15 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 15 SDIIS ................ 0.01 0.07 0.00 0.20 0.01 0.07 15 EMERGE ................ 0.05 0.50 0.00 0.59 0.06 0.57 1 COREPS ................ 7.00 4.87 0.00 0.07 7.04 4.79 1 TOTEN ................ 21.67 15.09 0.53 35.82 22.31 15.18 1 POPAN ................ 0.01 0.01 0.00 0.33 0.07 0.05 1 DEBYE ................ 0.08 0.05 0.00 0.00 0.08 0.05 1 INPUTE ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORE ................ 0.00 0.00 0.00 0.00 0.00 0.00 4 METS ................ 0.00 0.01 0.00 0.00 0.00 0.01 1 CETS ................ 0.01 0.01 0.01 0.92 0.11 0.08 1 ELNRGY ................ 0.19 0.13 0.04 3.01 0.23 0.16 1 POPUL ................ 0.05 0.03 0.04 2.61 0.76 0.51 1 QMPOT ................ 0.01 0.00 0.00 0.07 0.01 0.01 1 EXIT PROCEDURE ......... 0.02 0.01 0.01 0.39 0.02 0.02 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.1% of 149775 *4k bytes Output: 1.9% of 21098 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 494807 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <10:39:01> ADF 2007.01 RunTime: Oct30-2007 10:39:01 <10:39:01> Hydrogen (SZ) <10:39:02> RunType : CREATE <10:39:02> Net Charge: 0 (Nuclei minus Electrons) <10:39:02> Symmetry : ATOM <10:39:02> >>>> CORORT <10:39:02> >>>> FITINT <10:39:02> >>>> CLSMAT <10:39:02> >>>> ORTHON <10:39:02> >>>> GENPT <10:39:02> Acc.Num.Int.= 10.000 <10:39:02> Block Length= 34 <10:39:02> >>>> PTBAS <10:39:02> >>>> CYCLE <10:39:02> 1 <10:39:02> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:02> SCF converged <10:39:02> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:02> Solutions with partially occupied orbitals may not be <10:39:02> lowest in energy. You might consider lowering the <10:39:02> symmetry in the input and explicitly specifying integer <10:39:02> occupations. In that case always check that you obtain <10:39:02> an aufbau solution. <10:39:02> >>>> COREPS <10:39:02> >>>> POPAN <10:39:02> >>>> DEBYE <10:39:02> NORMAL TERMINATION <10:39:02> END <10:39:02> ADF 2007.01 RunTime: Oct30-2007 10:39:02 <10:39:02> Carbon (SZ) <10:39:03> RunType : CREATE <10:39:03> Net Charge: 0 (Nuclei minus Electrons) <10:39:03> Symmetry : ATOM <10:39:03> >>>> CORORT <10:39:03> >>>> FITINT <10:39:03> >>>> CLSMAT <10:39:03> >>>> ORTHON <10:39:03> >>>> GENPT <10:39:03> Acc.Num.Int.= 10.000 <10:39:03> Block Length= 48 <10:39:03> >>>> PTBAS <10:39:03> >>>> CYCLE <10:39:03> 1 <10:39:03> 2 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:03> SCF converged <10:39:03> 3 ErrMat 0.00000000 MaxEl 0.00000000 <10:39:03> Solutions with partially occupied orbitals may not be <10:39:03> lowest in energy. You might consider lowering the <10:39:03> symmetry in the input and explicitly specifying integer <10:39:03> occupations. In that case always check that you obtain <10:39:03> an aufbau solution. <10:39:03> >>>> COREPS <10:39:03> >>>> POPAN <10:39:03> >>>> DEBYE <10:39:03> NORMAL TERMINATION <10:39:03> END <10:39:03> ADF 2007.01 RunTime: Oct30-2007 10:39:03 <10:39:03> 1,4-divinyl-benzene, SZ, BLYP, nosym <10:39:04> RunType : SINGLE POINT <10:39:04> Net Charge: 1 (Nuclei minus Electrons) <10:39:04> Spin polar: 1 (Spin_A minus Spin_B electrons) <10:39:04> Symmetry : NOSYM <10:39:04> >>>> FRAGM <10:39:04> >>>> CORORT <10:39:04> >>>> FITINT <10:39:10> >>>> CLSMAT <10:39:10> >>>> ORTHON <10:39:10> >>>> GENPT <10:39:10> Acc.Num.Int.= 4.000 <10:39:11> Block Length= 128 <10:39:13> >>>> PTBAS <10:39:13> >>>> CYCLE <10:39:16> 1 <10:39:23> 2 ErrMat 0.18451151 MaxEl 0.02493618 <10:39:31> 3 ErrMat 0.10346642 MaxEl -0.01506503 <10:39:38> 4 ErrMat 0.10744486 MaxEl -0.02467205 <10:39:45> 5 ErrMat 0.02642463 MaxEl 0.00772129 <10:39:53> 6 ErrMat 0.00972560 MaxEl -0.00239230 <10:40:00> 7 ErrMat 0.00457833 MaxEl -0.00085162 <10:40:08> 8 ErrMat 0.00162523 MaxEl 0.00032927 <10:40:15> 9 ErrMat 0.00164161 MaxEl -0.00027255 <10:40:22> 10 ErrMat 0.00008844 MaxEl 0.00002150 <10:40:30> 11 ErrMat 0.00002365 MaxEl -0.00000732 <10:40:37> 12 ErrMat 0.00003244 MaxEl 0.00000692 <10:40:44> 13 ErrMat 0.00003035 MaxEl 0.00000651 <10:40:52> 14 ErrMat 0.00000110 MaxEl 0.00000024 <10:40:52> SCF converged <10:40:59> 15 ErrMat 0.00000079 MaxEl 0.00000019 <10:41:00> >>>> COREPS <10:41:07> >>>> TOTEN <10:41:29> >>>> POPAN <10:41:29> >>>> DEBYE <10:41:29> >>>> AMETS <10:41:29> Bond Energy LDA -5.46744720 a.u. <10:41:29> Bond Energy LDA -148.77680801 eV <10:41:29> + GGA-X -4.62661470 a.u. <10:41:29> + GGA-X -125.89659157 eV <10:41:29> + GGA-XC -4.94633086 a.u. <10:41:29> + GGA-XC -134.59651111 eV <10:41:29> >>>> POPUL <10:41:30> NORMAL TERMINATION <10:41:30> END cclib-1.1/data/ADF/basicADF2007.01/dvb_sp.adfin0000664000175000017500000000204712106006175020255 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_sp.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end end input eor cclib-1.1/data/ADF/basicADF2007.01/dvb_un_sp_c.adfin0000664000175000017500000000215412106006175021260 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_un_sp_c.adfout title 1,4-divinyl-benzene, SZ, BLYP, nosym Basis TYPE SZ CORE None End symmetry NOSYM unrestricted charge 1 1 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end end input eor mv -f TAPE21 dvb_un_sp_c.t21 cclib-1.1/data/ADF/basicADF2007.01/dvb_sp_c.adfin0000664000175000017500000000207712106006175020562 0ustar noelnoel00000000000000$ADFBIN/adf << eor > dvb_sp_c.adfout title 1,4-divinyl-benzene, SZ, BLYP, nosym Basis TYPE SZ CORE None End symmetry NOSYM charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end end input eor cclib-1.1/data/ADF/basicADF2007.01/dvb_sp.adfout0000664000175000017500000060021112106006175020453 0ustar noelnoel00000000000000 (INPUT FILE) Create H file=/usr/local/adf2007.01/atomicdata/SZ/H XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 02:56:17 Hydrogen (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/H Hydrogen (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 1.240 1 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1 1 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 34 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 34 Sum of Weights 33854.777883 Total nr. of points: 34 Nr. of blocks: 1 Block length: 34 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) CYCLE 2 d-Pmat mean: 0.00E+00 imax= 1: 0.00E+00 orbitals (Q,E): --------------- S :1...1 ( 1.00 -0.1216) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 Partially Occupied: 1 S -0.12163331707833E+00 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 1.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 1.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) H 1.23926638 ======================== No memory problems found ======================== Maximum number of active allocate calls: 255 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.25 System= 0.32 Elapsed= 0.98 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.40 0.00 0.00 0.00 0.77 1 INIT ................ 0.01 2.78 0.00 0.93 0.08 8.05 1 GEOMET ................ 0.04 17.86 0.29 93.21 0.43 43.67 1 INPUTA ................ 0.01 2.78 0.00 0.00 0.01 0.73 1 MAINSY ................ 0.02 6.35 0.00 0.62 0.04 4.20 1 SYMFIT ................ 0.00 0.40 0.00 0.00 0.00 0.13 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.34 1 SYMORB ................ 0.00 0.79 0.00 0.00 0.05 5.03 1 FITINT ................ 0.02 8.33 0.00 0.31 0.03 3.19 1 CLSMAT ................ 0.00 0.40 0.00 0.00 0.02 1.57 1 ORTHON ................ 0.00 0.79 0.00 0.00 0.00 0.43 1 ETALOW ................ 0.00 0.40 0.00 0.00 0.00 0.14 1 GENPT ................ 0.03 11.11 0.00 0.62 0.03 3.46 1 PTBAS ................ 0.01 3.17 0.00 0.00 0.02 1.53 3 FOCKY ................ 0.02 24.21 0.00 1.85 0.04 12.59 3 FOCKTR ................ 0.00 1.59 0.00 0.00 0.00 0.62 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.98 0.00 0.31 0.00 1.38 3 EMERGE ................ 0.00 3.57 0.00 0.62 0.01 2.08 1 COREPS ................ 0.01 4.76 0.00 0.31 0.02 2.34 1 POPAN ................ 0.01 3.17 0.00 0.00 0.01 1.04 1 DEBYE ................ 0.00 0.40 0.00 0.00 0.00 0.36 1 QMPOT ................ 0.01 3.17 0.00 0.62 0.01 0.97 1 EXIT PROCEDURE ......... 0.00 1.59 0.00 0.62 0.05 5.31 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 3.7% of 813 *4k bytes Output: 15.2% of 824 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 4317 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <02:56:17> ADF 2007.01 RunTime: Oct30-2007 02:56:17 <02:56:17> Hydrogen (SZ) <02:56:18> RunType : CREATE <02:56:18> Net Charge: 0 (Nuclei minus Electrons) <02:56:18> Symmetry : ATOM <02:56:18> >>>> CORORT <02:56:18> >>>> FITINT <02:56:18> >>>> CLSMAT <02:56:18> >>>> ORTHON <02:56:18> >>>> GENPT <02:56:18> Acc.Num.Int.= 10.000 <02:56:18> Block Length= 34 <02:56:18> >>>> PTBAS <02:56:18> >>>> CYCLE <02:56:18> 1 <02:56:18> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:18> SCF converged <02:56:18> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:18> Solutions with partially occupied orbitals may not be <02:56:18> lowest in energy. You might consider lowering the <02:56:18> symmetry in the input and explicitly specifying integer <02:56:18> occupations. In that case always check that you obtain <02:56:18> an aufbau solution. <02:56:18> >>>> COREPS <02:56:18> >>>> POPAN <02:56:18> >>>> DEBYE <02:56:18> NORMAL TERMINATION <02:56:18> END (INPUT FILE) Create C file=/usr/local/adf2007.01/atomicdata/SZ/C XC GGA Blyp End End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 02:56:19 Carbon (SZ) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: /usr/local/adf2007.01/atomicdata/SZ/C Carbon (SZ) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 0 0 0 1 1.720 2 1 0 0 0 1.720 3 0 1 0 0 1.720 4 0 0 1 0 1.720 5 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 15 15 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 48 Sum of Weights 58501.056183 Total nr. of points: 48 Nr. of blocks: 1 Block length: 48 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) P :1...1 ( 2.00 -3.0741) CYCLE 2 d-Pmat mean: 0.89E-16 imax= 1: -0.44E-15 orbitals (Q,E): --------------- S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) P :1...1 ( 2.00 -0.0244) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.97601381783327E+01 -265.587 5.80E-13 2 2.000 -0.36369143932961E+00 -9.897 5.72E-13 P 1 2.000 -0.24432272455335E-01 -0.665 5.58E-13 Partially Occupied: 1 P -0.24432272455335E-01 HOMO : 2 S -0.36369143932961E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.97601381783327E+01 -265.5869 S 2 2.00 -0.36369143932961E+00 -9.8965 P 1 2.00 -0.24432272455335E-01 -0.6648 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 6.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.98166635 ======================== No memory problems found ======================== Maximum number of active allocate calls: 291 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.31 System= 0.29 Elapsed= 0.92 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.31 0.00 0.00 0.00 0.76 1 INIT ................ 0.01 3.74 0.00 0.68 0.07 7.49 1 GEOMET ................ 0.05 15.58 0.26 92.15 0.41 44.57 1 INPUTA ................ 0.01 2.49 0.00 0.34 0.01 0.92 1 MAINSY ................ 0.02 5.61 0.00 0.68 0.05 5.49 1 SYMFIT ................ 0.00 0.31 0.00 0.00 0.00 0.14 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.34 1 SYMORB ................ 0.00 1.56 0.00 0.00 0.01 1.47 1 FITINT ................ 0.02 7.48 0.00 0.68 0.03 3.71 1 CLSMAT ................ 0.00 0.31 0.00 0.34 0.00 0.37 1 ORTHON ................ 0.00 1.56 0.00 0.00 0.01 0.84 1 ETALOW ................ 0.00 0.62 0.00 0.00 0.00 0.30 1 GENPT ................ 0.03 8.41 0.00 1.37 0.04 4.02 1 PTBAS ................ 0.01 3.12 0.00 0.00 0.01 1.29 3 FOCKY ................ 0.03 28.66 0.00 1.37 0.04 11.60 3 FOCKTR ................ 0.00 1.25 0.00 0.00 0.00 0.50 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 3 SDIIS ................ 0.00 1.87 0.00 0.00 0.00 1.08 3 EMERGE ................ 0.01 4.98 0.00 0.34 0.01 2.82 1 COREPS ................ 0.01 3.74 0.00 0.00 0.02 2.09 1 POPAN ................ 0.01 3.12 0.00 0.68 0.01 1.52 1 DEBYE ................ 0.00 0.93 0.00 0.00 0.00 0.43 1 QMPOT ................ 0.01 3.12 0.00 1.02 0.01 1.46 1 EXIT PROCEDURE ......... 0.00 1.25 0.00 0.34 0.06 6.78 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 2.8% of 1057 *4k bytes Output: 14.5% of 947 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 5368 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <02:56:17> ADF 2007.01 RunTime: Oct30-2007 02:56:17 <02:56:17> Hydrogen (SZ) <02:56:18> RunType : CREATE <02:56:18> Net Charge: 0 (Nuclei minus Electrons) <02:56:18> Symmetry : ATOM <02:56:18> >>>> CORORT <02:56:18> >>>> FITINT <02:56:18> >>>> CLSMAT <02:56:18> >>>> ORTHON <02:56:18> >>>> GENPT <02:56:18> Acc.Num.Int.= 10.000 <02:56:18> Block Length= 34 <02:56:18> >>>> PTBAS <02:56:18> >>>> CYCLE <02:56:18> 1 <02:56:18> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:18> SCF converged <02:56:18> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:18> Solutions with partially occupied orbitals may not be <02:56:18> lowest in energy. You might consider lowering the <02:56:18> symmetry in the input and explicitly specifying integer <02:56:18> occupations. In that case always check that you obtain <02:56:18> an aufbau solution. <02:56:18> >>>> COREPS <02:56:18> >>>> POPAN <02:56:18> >>>> DEBYE <02:56:18> NORMAL TERMINATION <02:56:18> END <02:56:19> ADF 2007.01 RunTime: Oct30-2007 02:56:19 <02:56:19> Carbon (SZ) <02:56:19> RunType : CREATE <02:56:19> Net Charge: 0 (Nuclei minus Electrons) <02:56:19> Symmetry : ATOM <02:56:19> >>>> CORORT <02:56:19> >>>> FITINT <02:56:19> >>>> CLSMAT <02:56:19> >>>> ORTHON <02:56:19> >>>> GENPT <02:56:19> Acc.Num.Int.= 10.000 <02:56:20> Block Length= 48 <02:56:20> >>>> PTBAS <02:56:20> >>>> CYCLE <02:56:20> 1 <02:56:20> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:20> SCF converged <02:56:20> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:20> Solutions with partially occupied orbitals may not be <02:56:20> lowest in energy. You might consider lowering the <02:56:20> symmetry in the input and explicitly specifying integer <02:56:20> occupations. In that case always check that you obtain <02:56:20> an aufbau solution. <02:56:20> >>>> COREPS <02:56:20> >>>> POPAN <02:56:20> >>>> DEBYE <02:56:20> NORMAL TERMINATION <02:56:20> END (INPUT FILE) title 1,4-divinyl-benzene, SZ, BLYP charge 0 0 atoms C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 end XC GGA Blyp end Fragments H t21.H C t21.C End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2007.01 August 20, 2007 * * ------------------------------------- * * Build 200708191746 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * * * ****************************** hp_itan2_linux ******************************* ADF 2007.01 RunTime: Oct30-2007 02:56:20 1,4-divinyl-benzene, SZ, BLYP =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- C: file : t21.C jobid: ADF 2007.01 RunTime: Oct30-2007 02:56:19 title: Carbon (SZ) H: file : t21.H jobid: ADF 2007.01 RunTime: Oct30-2007 02:56:17 title: Hydrogen (SZ) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Planar Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -1.2756 0.6929 0.0000 2 C 2 C -1.2110 -0.7420 0.0000 3 C 3 C 0.0324 -1.4153 0.0000 4 C 4 C 1.2756 -0.6929 0.0000 5 C 5 C 1.2110 0.7420 0.0000 6 C 9 C 2.5714 -1.4570 0.0000 7 C 10 C 3.8246 -0.9302 0.0000 8 C 14 C -2.5714 1.4570 0.0000 9 C 16 C -3.8246 0.9302 0.0000 10 C 19 C -0.0324 1.4153 0.0000 11 H 6 H -2.1435 -1.3310 0.0000 12 H 7 H 0.0533 -2.5191 0.0000 13 H 8 H 2.1435 1.3310 0.0000 14 H 11 H 4.0122 0.1544 0.0000 15 H 12 H 2.4555 -2.5566 0.0000 16 H 13 H 4.7148 -1.5780 0.0000 17 H 15 H -2.4555 2.5566 0.0000 18 H 17 H -4.0122 -0.1544 0.0000 19 H 18 H -4.7148 1.5780 0.0000 20 H 20 H -0.0533 2.5191 0.0000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 1.436 0.000 3) 2.481 1.414 0.000 4) 2.903 2.487 1.438 0.000 5) 2.487 2.841 2.458 1.436 0.000 6) 2.202 1.103 2.178 3.478 3.943 0.000 7) 3.476 2.181 1.104 2.197 3.461 2.498 0.000 8) 3.478 3.943 3.464 2.202 1.103 5.046 4.381 0.000 9) 4.407 3.849 2.539 1.504 2.586 4.717 2.733 2.821 0.000 10) 5.352 5.039 3.823 2.560 3.103 5.982 4.092 2.818 1.359 0.000 11) 5.315 5.300 4.278 2.865 2.862 6.332 4.777 2.208 2.162 1.101 0.000 12) 4.948 4.091 2.678 2.206 3.526 4.760 2.402 3.900 1.106 2.126 3.126 0.000 13) 6.406 5.984 4.685 3.551 4.202 6.863 4.756 3.882 2.147 1.101 1.869 2.462 0.000 14) 1.504 2.586 3.877 4.407 3.849 2.821 4.764 4.717 5.911 6.827 6.711 6.433 7.893 0.000 15) 2.206 3.526 4.687 4.948 4.091 3.900 5.662 4.760 6.433 7.183 6.899 7.090 8.277 1.106 0.000 16) 2.560 3.103 4.514 5.352 5.039 2.818 5.190 5.982 6.827 7.872 7.875 7.183 8.900 1.359 2.126 0.000 17) 2.865 2.862 4.237 5.315 5.300 2.208 4.703 6.332 6.711 7.875 8.030 6.899 8.842 2.162 3.126 1.101 0.000 18) 3.551 4.202 5.612 6.406 5.984 3.882 6.287 6.863 7.893 8.900 8.842 8.277 9.944 2.147 2.462 1.101 1.869 0.000 19) 1.438 2.458 2.831 2.481 1.414 3.464 3.935 2.178 3.877 4.514 4.237 4.687 5.612 2.539 2.678 3.823 4.278 4.685 0.000 20) 2.197 3.461 3.935 3.476 2.181 4.381 5.039 2.498 4.764 5.190 4.703 5.662 6.287 2.733 2.402 4.092 4.777 4.756 1.104 0.000 Min. Distance = 1.1008 Max. Distance = 9.9437 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: C(2H) Irreducible Representations, including subspecies ------------------------------------------------- A.g B.g A.u B.u Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 70 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 60 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A.g === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) 0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) 0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) -0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) -0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) 0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) 0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) -0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) -0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) 0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) 0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) -0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) -0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) 0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) 0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) -0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) -0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) 0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) 0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) -0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) -0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) 0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) 0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) 0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) 0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) 0.71 1 S 19 === B.g === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) -0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) -0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) -0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) -0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) -0.71 1 P:z 9 === A.u === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 10) : 5 20 10 25 15 50 30 40 35 45 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 0.667 -0.024 au C 0.71 1 P:z 1 ( -0.665 eV) 0.71 1 P:z 4 2 2 0.667 -0.024 au C 0.71 1 P:z 2 ( -0.665 eV) 0.71 1 P:z 5 3 3 0.667 -0.024 au C 0.71 1 P:z 3 ( -0.665 eV) 0.71 1 P:z 10 4 4 0.667 -0.024 au C 0.71 1 P:z 6 ( -0.665 eV) 0.71 1 P:z 8 5 5 0.667 -0.024 au C 0.71 1 P:z 7 ( -0.665 eV) 0.71 1 P:z 9 === B.u === Nr. of SFOs : 25 Cartesian basis functions that participate in this irrep (total number = 50) : 1 16 2 17 3 4 18 19 6 21 7 22 8 9 23 24 11 46 12 47 13 14 48 49 26 36 27 37 28 29 38 39 31 41 32 42 33 34 43 44 51 53 52 60 54 58 55 57 56 59 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -9.760 au C 0.71 1 S 1 ( -265.587 eV) -0.71 1 S 4 2 2 2.000 -0.364 au C 0.71 2 S 1 ( -9.897 eV) -0.71 2 S 4 3 3 0.667 -0.024 au C 0.71 1 P:x 1 ( -0.665 eV) 0.71 1 P:x 4 4 4 0.667 -0.024 au C 0.71 1 P:y 1 ( -0.665 eV) 0.71 1 P:y 4 5 5 2.000 -9.760 au C 0.71 1 S 2 ( -265.587 eV) -0.71 1 S 5 6 6 2.000 -0.364 au C 0.71 2 S 2 ( -9.897 eV) -0.71 2 S 5 7 7 0.667 -0.024 au C 0.71 1 P:x 2 ( -0.665 eV) 0.71 1 P:x 5 8 8 0.667 -0.024 au C 0.71 1 P:y 2 ( -0.665 eV) 0.71 1 P:y 5 9 9 2.000 -9.760 au C 0.71 1 S 3 ( -265.587 eV) -0.71 1 S 10 10 10 2.000 -0.364 au C 0.71 2 S 3 ( -9.897 eV) -0.71 2 S 10 11 11 0.667 -0.024 au C 0.71 1 P:x 3 ( -0.665 eV) 0.71 1 P:x 10 12 12 0.667 -0.024 au C 0.71 1 P:y 3 ( -0.665 eV) 0.71 1 P:y 10 13 13 2.000 -9.760 au C 0.71 1 S 6 ( -265.587 eV) -0.71 1 S 8 14 14 2.000 -0.364 au C 0.71 2 S 6 ( -9.897 eV) -0.71 2 S 8 15 15 0.667 -0.024 au C 0.71 1 P:x 6 ( -0.665 eV) 0.71 1 P:x 8 16 16 0.667 -0.024 au C 0.71 1 P:y 6 ( -0.665 eV) 0.71 1 P:y 8 17 17 2.000 -9.760 au C 0.71 1 S 7 ( -265.587 eV) -0.71 1 S 9 18 18 2.000 -0.364 au C 0.71 2 S 7 ( -9.897 eV) -0.71 2 S 9 19 19 0.667 -0.024 au C 0.71 1 P:x 7 ( -0.665 eV) 0.71 1 P:x 9 20 20 0.667 -0.024 au C 0.71 1 P:y 7 ( -0.665 eV) 0.71 1 P:y 9 21 21 1.000 -0.122 au H 0.71 1 S 11 ( -3.310 eV) -0.71 1 S 13 22 22 1.000 -0.122 au H 0.71 1 S 12 ( -3.310 eV) -0.71 1 S 20 23 23 1.000 -0.122 au H 0.71 1 S 14 ( -3.310 eV) -0.71 1 S 18 24 24 1.000 -0.122 au H 0.71 1 S 15 ( -3.310 eV) -0.71 1 S 17 25 25 1.000 -0.122 au H 0.71 1 S 16 ( -3.310 eV) -0.71 1 S 19 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 3 ----------------------- 1 S 5.670000 2 S 1.720000 2 P 1.720000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 11.340000 2 S 13.540000 2 S 9.660000 2 S 6.890000 2 S 4.920000 3 S 5.130000 3 S 3.860000 3 S 2.900000 3 S 2.180000 3 S 1.640000 2 P 7.390000 2 P 4.710000 3 P 4.410000 3 P 3.020000 3 P 2.060000 3 D 3.440000 3 D 2.690000 3 D 2.100000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 Atom Type 2 (H) ============== Valence Basis Sets: 1 ----------------------- 1 S 1.240000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 10 --------------------------------------------------------------------------- 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 H 11 12 13 14 15 16 17 18 19 20 --------------------------------------------------------------------------- 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Internal max. (compile-time) nr of processes: 128 Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 512.000000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 50 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 4.0000000000 ------- Initial precision: 4.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-05 ------------------ Fit functions: 0.1000000000E-05 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-07 Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 980 1830 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 4.00 Symmetry used in the points section: C(2H) Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 4 Points in the Atomic Spheres 2010 Points in the Atomic Polyhedra 13148 Points in the Outer Region 3020 ---------------------------------------------------- Total 18178 Sum of Weights 71933.260558 Total nr. of points: 18178 Nr. of blocks: 143 Block length: 128 Nr. of dummy points: 126 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- A.g :6...25 ( 2.00 -0.7173) ( 2.00 -0.6430) ( 2.00 -0.5182) ( 2.00 -0.4892) ( 2.00 -0.4461) ( 2.00 -0.3979) ( 2.00 -0.3450) ( 2.00 -0.2985) ( 2.00 -0.2423) ( 2.00 -0.2368) ( 0.00 0.2791) ( 0.00 0.3228) ( 0.00 0.3460) ( 0.00 0.3713) ( 0.00 0.4059) ( 0.00 0.4538) ( 0.00 0.5009) ( 0.00 0.5561) ( 0.00 0.5930) ( 0.00 0.6843) B.g :1...5 ( 2.00 -0.2201) ( 2.00 -0.1604) ( 2.00 -0.1245) ( 0.00 0.0638) ( 0.00 0.2144) A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0538) ( 0.00 0.1342) B.u :6...25 ( 2.00 -0.6708) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.4683) ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3407) ( 2.00 -0.3181) ( 2.00 -0.2975) ( 2.00 -0.2623) ( 0.00 0.2869) ( 0.00 0.3224) ( 0.00 0.3485) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4691) ( 0.00 0.5174) ( 0.00 0.5426) ( 0.00 0.6213) ( 0.00 0.7013) CYCLE 2 d-Pmat mean: 0.56E-02 imax= 45: -0.35E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7202) ( 2.00 -0.6413) ( 2.00 -0.5197) ( 2.00 -0.4915) ( 2.00 -0.4472) ( 2.00 -0.3983) ( 2.00 -0.3431) ( 2.00 -0.2978) ( 2.00 -0.2450) ( 2.00 -0.2397) ( 0.00 0.2775) B.g :1...4 ( 2.00 -0.2213) ( 2.00 -0.1615) ( 2.00 -0.1247) ( 0.00 0.0647) A.u :1...3 ( 2.00 -0.2732) ( 2.00 -0.1761) ( 0.00 0.0047) B.u :6...16 ( 2.00 -0.6719) ( 2.00 -0.6214) ( 2.00 -0.5927) ( 2.00 -0.4687) ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3415) ( 2.00 -0.3197) ( 2.00 -0.2986) ( 2.00 -0.2637) ( 0.00 0.2862) CYCLE 3 d-Pmat mean: 0.54E-02 imax= 40: -0.25E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7194) ( 2.00 -0.6363) ( 2.00 -0.5206) ( 2.00 -0.4920) ( 2.00 -0.4474) ( 2.00 -0.3966) ( 2.00 -0.3411) ( 2.00 -0.2974) ( 2.00 -0.2462) ( 2.00 -0.2414) ( 0.00 0.2776) B.g :1...4 ( 2.00 -0.2171) ( 2.00 -0.1589) ( 2.00 -0.1229) ( 0.00 0.0673) A.u :1...3 ( 2.00 -0.2702) ( 2.00 -0.1705) ( 0.00 0.0048) B.u :6...16 ( 2.00 -0.6691) ( 2.00 -0.6208) ( 2.00 -0.5917) ( 2.00 -0.4691) ( 2.00 -0.3800) ( 2.00 -0.3565) ( 2.00 -0.3419) ( 2.00 -0.3201) ( 2.00 -0.2974) ( 2.00 -0.2642) ( 0.00 0.2876) CYCLE 4 d-Pmat mean: 0.69E-02 imax= 45: -0.39E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7190) ( 2.00 -0.6372) ( 2.00 -0.5203) ( 2.00 -0.4919) ( 2.00 -0.4474) ( 2.00 -0.3971) ( 2.00 -0.3408) ( 2.00 -0.2973) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 0.00 0.2769) B.g :1...4 ( 2.00 -0.2174) ( 2.00 -0.1598) ( 2.00 -0.1212) ( 0.00 0.0663) A.u :1...3 ( 2.00 -0.2699) ( 2.00 -0.1715) ( 0.00 0.0064) B.u :6...16 ( 2.00 -0.6696) ( 2.00 -0.6216) ( 2.00 -0.5904) ( 2.00 -0.4693) ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3407) ( 2.00 -0.3209) ( 2.00 -0.2976) ( 2.00 -0.2643) ( 0.00 0.2870) CYCLE 5 d-Pmat mean: 0.29E-02 imax= 5: 0.11E-01 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7196) ( 2.00 -0.6371) ( 2.00 -0.5206) ( 2.00 -0.4921) ( 2.00 -0.4473) ( 2.00 -0.3971) ( 2.00 -0.3409) ( 2.00 -0.2973) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0665) A.u :1...3 ( 2.00 -0.2705) ( 2.00 -0.1713) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6703) ( 2.00 -0.6209) ( 2.00 -0.5912) ( 2.00 -0.4694) ( 2.00 -0.3806) ( 2.00 -0.3565) ( 2.00 -0.3414) ( 2.00 -0.3203) ( 2.00 -0.2979) ( 2.00 -0.2648) ( 0.00 0.2870) CYCLE 6 d-Pmat mean: 0.38E-03 imax= 50: 0.10E-02 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7200) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1595) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 7 d-Pmat mean: 0.32E-04 imax= 45: 0.14E-03 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 8 d-Pmat mean: 0.10E-04 imax= 25: -0.55E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 9 d-Pmat mean: 0.33E-05 imax= 25: 0.12E-04 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) CYCLE 10 d-Pmat mean: 0.29E-06 imax= 60: -0.10E-05 orbitals (Q,E): --------------- A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5207) ( 2.00 -0.4924) ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) ( 2.00 -0.2470) ( 2.00 -0.2420) ( 0.00 0.2768) B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0667) A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) ( 2.00 -0.3806) ( 2.00 -0.3567) ( 2.00 -0.3415) ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2647) ( 0.00 0.2870) SCF CONVERGED CYCLE 11 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A.g 6 2.000 -0.71993255211990E+00 -19.590 3.15E-06 7 2.000 -0.63692418317384E+00 -17.332 2.15E-06 8 2.000 -0.52067985839204E+00 -14.168 2.26E-06 9 2.000 -0.49239230100931E+00 -13.399 2.26E-06 10 2.000 -0.44751591939424E+00 -12.178 1.84E-06 11 2.000 -0.39712828697931E+00 -10.806 1.88E-06 12 2.000 -0.34071101335215E+00 -9.271 1.28E-06 13 2.000 -0.29724325989822E+00 -8.088 1.21E-06 14 2.000 -0.24697729249694E+00 -6.721 2.48E-06 15 2.000 -0.24199255700317E+00 -6.585 2.20E-06 16 0.000 0.27678369280186E+00 7.532 17 0.000 0.32347267469379E+00 8.802 18 0.000 0.34325833312536E+00 9.341 19 0.000 0.36573015933704E+00 9.952 20 0.000 0.40394161143942E+00 10.992 21 0.000 0.44818744420711E+00 12.196 22 0.000 0.49828651777463E+00 13.559 23 0.000 0.55455099669545E+00 15.090 24 0.000 0.59126860184181E+00 16.089 25 0.000 0.67685256688855E+00 18.418 B.g 1 2.000 -0.21808710818945E+00 -5.934 2.81E-06 2 2.000 -0.15943104569697E+00 -4.338 2.89E-06 3 2.000 -0.12219313848899E+00 -3.325 2.46E-06 4 0.000 0.66721625941454E-01 1.816 5 0.000 0.20840485477029E+00 5.671 A.u 1 2.000 -0.27078787915475E+00 -7.369 2.98E-06 2 2.000 -0.17103889160769E+00 -4.654 2.33E-06 3 0.000 0.54764483191356E-02 0.149 4 0.000 0.52135897160351E-01 1.419 5 0.000 0.13118724631599E+00 3.570 B.u 6 2.000 -0.67018944734248E+00 -18.237 2.71E-06 7 2.000 -0.62140136917365E+00 -16.909 2.67E-06 8 2.000 -0.59122139622297E+00 -16.088 2.18E-06 9 2.000 -0.46931830581687E+00 -12.771 1.82E-06 10 2.000 -0.38055348741961E+00 -10.355 1.93E-06 11 2.000 -0.35667559667631E+00 -9.706 1.52E-06 12 2.000 -0.34145994121351E+00 -9.292 1.73E-06 13 2.000 -0.32069461029258E+00 -8.727 2.02E-06 14 2.000 -0.29788906236238E+00 -8.106 2.54E-06 15 2.000 -0.26465755802105E+00 -7.202 1.66E-06 16 0.000 0.28696121249441E+00 7.809 17 0.000 0.31680461276694E+00 8.621 18 0.000 0.34575696812725E+00 9.409 19 0.000 0.36404789451461E+00 9.906 20 0.000 0.38331000131347E+00 10.430 21 0.000 0.46492127318865E+00 12.651 22 0.000 0.51308989024731E+00 13.962 23 0.000 0.54100926894935E+00 14.722 24 0.000 0.62005300458623E+00 16.873 25 0.000 0.69157762869380E+00 18.819 HOMO : 3 B.g -0.12219313848899E+00 LUMO : 3 A.u 0.54764483191356E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- B.u 1 2.00 -0.99078002415597E+01 -269.6050 A.g 1 2.00 -0.99077735553184E+01 -269.6042 B.u 2 2.00 -0.98962969175597E+01 -269.2919 A.g 2 2.00 -0.98962962216165E+01 -269.2919 B.u 3 2.00 -0.98952656903453E+01 -269.2639 A.g 3 2.00 -0.98952562589264E+01 -269.2636 B.u 4 2.00 -0.98947142197700E+01 -269.2489 A.g 4 2.00 -0.98946532312824E+01 -269.2472 B.u 5 2.00 -0.98814451043363E+01 -268.8878 A.g 5 2.00 -0.98814450951507E+01 -268.8878 A.g 6 2.00 -0.71993255211990E+00 -19.5904 B.u 6 2.00 -0.67018944734248E+00 -18.2368 A.g 7 2.00 -0.63692418317384E+00 -17.3316 B.u 7 2.00 -0.62140136917365E+00 -16.9092 B.u 8 2.00 -0.59122139622297E+00 -16.0880 A.g 8 2.00 -0.52067985839204E+00 -14.1684 A.g 9 2.00 -0.49239230100931E+00 -13.3987 B.u 9 2.00 -0.46931830581687E+00 -12.7708 A.g 10 2.00 -0.44751591939424E+00 -12.1775 A.g 11 2.00 -0.39712828697931E+00 -10.8064 B.u 10 2.00 -0.38055348741961E+00 -10.3554 B.u 11 2.00 -0.35667559667631E+00 -9.7056 B.u 12 2.00 -0.34145994121351E+00 -9.2916 A.g 12 2.00 -0.34071101335215E+00 -9.2712 B.u 13 2.00 -0.32069461029258E+00 -8.7265 B.u 14 2.00 -0.29788906236238E+00 -8.1060 A.g 13 2.00 -0.29724325989822E+00 -8.0884 A.u 1 2.00 -0.27078787915475E+00 -7.3685 B.u 15 2.00 -0.26465755802105E+00 -7.2017 A.g 14 2.00 -0.24697729249694E+00 -6.7206 A.g 15 2.00 -0.24199255700317E+00 -6.5850 B.g 1 2.00 -0.21808710818945E+00 -5.9345 A.u 2 2.00 -0.17103889160769E+00 -4.6542 B.g 2 2.00 -0.15943104569697E+00 -4.3383 B.g 3 2.00 -0.12219313848899E+00 -3.3250 A.u 3 0.00 0.54764483191356E-02 0.1490 A.u 4 0.00 0.52135897160351E-01 1.4187 B.g 4 0.00 0.66721625941454E-01 1.8156 A.u 5 0.00 0.13118724631599E+00 3.5698 B.g 5 0.00 0.20840485477029E+00 5.6710 A.g 16 0.00 0.27678369280186E+00 7.5317 B.u 16 0.00 0.28696121249441E+00 7.8086 B.u 17 0.00 0.31680461276694E+00 8.6207 A.g 17 0.00 0.32347267469379E+00 8.8021 A.g 18 0.00 0.34325833312536E+00 9.3405 B.u 18 0.00 0.34575696812725E+00 9.4085 B.u 19 0.00 0.36404789451461E+00 9.9062 A.g 19 0.00 0.36573015933704E+00 9.9520 B.u 20 0.00 0.38331000131347E+00 10.4304 A.g 20 0.00 0.40394161143942E+00 10.9918 A.g 21 0.00 0.44818744420711E+00 12.1958 B.u 21 0.00 0.46492127318865E+00 12.6512 A.g 22 0.00 0.49828651777463E+00 13.5591 B.u 22 0.00 0.51308989024731E+00 13.9619 B.u 23 0.00 0.54100926894935E+00 14.7216 A.g 23 0.00 0.55455099669545E+00 15.0901 A.g 24 0.00 0.59126860184181E+00 16.0892 B.u 24 0.00 0.62005300458623E+00 16.8725 A.g 25 0.00 0.67685256688855E+00 18.4181 B.u 25 0.00 0.69157762869380E+00 18.8188 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000491585956 Orthogonalized Fragments: 0.00058986956776 SCF: 0.00019290949424 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0054 3.1493 2.8562 0.0000 0.0000 2 C -0.0776 3.1587 2.9189 0.0000 0.0000 3 C -0.0776 3.1613 2.9164 0.0000 0.0000 4 C -0.0054 3.1493 2.8562 0.0000 0.0000 5 C -0.0776 3.1587 2.9189 0.0000 0.0000 6 H 0.0794 0.9206 0.0000 0.0000 0.0000 7 H 0.0785 0.9215 0.0000 0.0000 0.0000 8 H 0.0794 0.9206 0.0000 0.0000 0.0000 9 C -0.0775 3.1624 2.9151 0.0000 0.0000 10 C -0.1538 3.1761 2.9777 0.0000 0.0000 11 H 0.0767 0.9233 0.0000 0.0000 0.0000 12 H 0.0774 0.9226 0.0000 0.0000 0.0000 13 H 0.0800 0.9200 0.0000 0.0000 0.0000 14 C -0.0775 3.1624 2.9151 0.0000 0.0000 15 H 0.0774 0.9226 0.0000 0.0000 0.0000 16 C -0.1538 3.1761 2.9777 0.0000 0.0000 17 H 0.0767 0.9233 0.0000 0.0000 0.0000 18 H 0.0800 0.9200 0.0000 0.0000 0.0000 19 C -0.0776 3.1613 2.9164 0.0000 0.0000 20 H 0.0785 0.9215 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 1.9937 1.1556 0.9277 0.9344 0.9941 2 C 1.9937 1.1649 0.9704 0.9475 1.0010 3 C 1.9938 1.1675 0.9381 0.9771 1.0012 4 C 1.9937 1.1556 0.9277 0.9344 0.9941 5 C 1.9937 1.1649 0.9704 0.9475 1.0010 9 C 1.9938 1.1686 0.9391 0.9767 0.9993 10 C 1.9939 1.1822 0.9761 0.9973 1.0044 14 C 1.9938 1.1686 0.9391 0.9767 0.9993 16 C 1.9939 1.1822 0.9761 0.9973 1.0044 19 C 1.9938 1.1675 0.9381 0.9771 1.0012 6 H 0.9206 7 H 0.9215 8 H 0.9206 11 H 0.9233 12 H 0.9226 13 H 0.9200 15 H 0.9226 17 H 0.9233 18 H 0.9200 20 H 0.9215 Gross Charges per Atom (Z minus electrons) ========================================== -0.0054 -0.0776 -0.0776 -0.0054 -0.0776 0.0794 0.0785 0.0794 -0.0775 -0.1538 0.0767 0.0774 0.0800 -0.0775 0.0774 -0.1538 0.0767 0.0800 -0.0776 0.0785 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 4.7809 2 : 0.4836 4.8160 3 : -0.0258 0.5075 4.8207 4 : -0.0097 -0.0257 0.4836 4.7809 5 : -0.0257 -0.0105 -0.0294 0.4836 4.8160 6 : -0.0241 0.3850 -0.0248 0.0016 0.0001 0.5884 7 : 0.0016 -0.0248 0.3850 -0.0247 0.0016 -0.0040 0.5896 8 : 0.0016 0.0001 0.0016 -0.0241 0.3850 0.0000 -0.0001 0.5884 9 : 0.0000 0.0011 -0.0277 0.4149 -0.0234 0.0000 -0.0040 -0.0032 4.8012 10 : 0.0000 0.0000 0.0009 -0.0229 -0.0044 0.0000 0.0000 -0.0006 0.5807 4.8563 11 : 0.0000 0.0000 0.0000 -0.0037 -0.0006 0.0000 0.0000 0.0008 -0.0233 0.3845 0.5869 12 : 0.0000 0.0000 -0.0041 -0.0258 0.0014 0.0000 0.0011 0.0000 0.3837 -0.0271 0.0024 0.5962 13 : 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3864 -0.0235 -0.0051 0.5841 14 : 0.4149 -0.0234 0.0010 0.0000 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.8012 15 : -0.0258 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.5962 16 : -0.0229 -0.0044 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5807 -0.0271 4.8563 17 : -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0024 0.3845 0.5869 18 : 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0051 0.3864 -0.0235 0.5841 19 : 0.4836 -0.0294 -0.0109 -0.0258 0.5075 0.0016 0.0001 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0041 0.0009 0.0000 0.0000 4.8207 20 : -0.0247 0.0016 0.0001 0.0016 -0.0248 -0.0001 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0000 0.3850 0.5896 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0009 2 C -0.0271 3 C -0.0281 4 C 0.0009 5 C -0.0271 6 C -0.0249 7 C -0.0527 8 C -0.0249 9 C -0.0527 10 C -0.0281 11 H 0.0271 12 H 0.0265 13 H 0.0271 14 H 0.0264 15 H 0.0240 16 H 0.0279 17 H 0.0240 18 H 0.0264 19 H 0.0279 20 H 0.0265 Sum of these charges (accuracy NumInt/Tails) = -0.00009757 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 2 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 3 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 4 C -2.223 -3.764 0.013 -2.329 -3.663 0.009 -2.187 -3.797 0.016 0.003 5 C -2.224 -3.340 0.436 -2.323 -3.335 0.342 -2.191 -3.363 0.447 0.011 6 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 7 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 8 H -0.135 -1.308 -0.443 -0.165 -1.182 -0.347 -0.123 -1.332 -0.455 -0.011 9 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 10 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 11 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 12 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 13 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 14 C -2.224 -3.337 0.439 -2.322 -3.334 0.344 -2.190 -3.355 0.455 0.015 15 H -0.135 -1.307 -0.442 -0.164 -1.180 -0.344 -0.123 -1.333 -0.457 -0.015 16 C -2.225 -2.915 0.860 -2.314 -3.011 0.675 -2.194 -2.920 0.886 0.025 17 H -0.135 -1.298 -0.433 -0.165 -1.175 -0.340 -0.123 -1.324 -0.446 -0.013 18 H -0.135 -1.292 -0.427 -0.164 -1.172 -0.336 -0.122 -1.317 -0.439 -0.012 19 C -2.224 -3.340 0.436 -2.323 -3.334 0.343 -2.191 -3.363 0.446 0.010 20 H -0.135 -1.303 -0.439 -0.164 -1.182 -0.346 -0.123 -1.328 -0.451 -0.012 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.027915 -0.030400 0.006875 0.000000 -0.275963 -0.069187 0.000000 -0.322160 0.000000 0.598123 2 C 0.525211 -0.493476 -0.264783 0.000000 -0.032289 0.677572 0.000000 -0.358028 0.000000 0.390316 3 C 0.525199 0.049780 -0.555273 0.000000 -0.580224 0.008829 0.000000 0.188302 0.000000 0.391922 4 C -0.027915 0.030400 -0.006875 0.000000 -0.275963 -0.069187 0.000000 -0.322160 0.000000 0.598123 5 C 0.525211 0.493476 0.264783 0.000000 -0.032289 0.677572 0.000000 -0.358028 0.000000 0.390316 6 H -0.516830 -0.583600 -0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 7 H -0.517409 0.012982 -0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 8 H -0.516830 0.583600 0.370242 0.000000 -0.223760 -0.573667 0.000000 0.046891 0.000000 0.176869 9 C 0.522242 -0.213865 -0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252946 0.000000 0.329861 10 C 1.065872 0.613878 0.269442 0.000000 -0.362898 -0.599963 0.000000 0.253436 0.000000 0.109463 11 H -0.529348 0.112663 0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 12 H -0.520605 -0.071291 -0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 13 H -0.526417 0.567520 -0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 14 C 0.522242 0.213865 0.569354 0.000000 -0.582807 -0.109418 0.000000 0.252946 0.000000 0.329861 15 H -0.520605 0.071291 0.686417 0.000000 0.227355 -0.133395 0.000000 -0.402085 0.000000 0.174730 16 C 1.065872 -0.613878 -0.269442 0.000000 -0.362898 -0.599963 0.000000 0.253436 0.000000 0.109463 17 H -0.529348 -0.112663 -0.700319 0.000000 0.206542 -0.199803 0.000000 -0.394795 0.000000 0.188253 18 H -0.526417 -0.567520 0.425356 0.000000 -0.184648 0.608899 0.000000 -0.003106 0.000000 0.187754 19 C 0.525199 -0.049780 0.555273 0.000000 -0.580224 0.008829 0.000000 0.188302 0.000000 0.391922 20 H -0.517409 -0.012982 0.690542 0.000000 0.228403 0.026481 0.000000 -0.405127 0.000000 0.176724 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.027915 -0.185628 0.028269 2 C 0.525211 0.101454 -0.025507 3 C 0.525199 0.106715 -0.045883 4 C -0.027915 -0.185628 0.028269 5 C 0.525211 0.101454 -0.025507 6 H -0.516830 -0.053600 0.025344 7 H -0.517409 -0.040239 0.041960 8 H -0.516830 -0.053600 0.025344 9 C 0.522242 0.034391 -0.028679 10 C 1.065872 0.348082 -0.156072 11 H -0.529348 -0.136539 0.062624 12 H -0.520605 -0.052467 0.035935 13 H -0.526417 -0.122169 0.062010 14 C 0.522242 0.034391 -0.028679 15 H -0.520605 -0.052467 0.035935 16 C 1.065872 0.348082 -0.156072 17 H -0.529348 -0.136539 0.062624 18 H -0.526417 -0.122169 0.062010 19 C 0.525199 0.106715 -0.045883 20 H -0.517409 -0.040239 0.041960 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2801 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 0.0000 0.0000 0.0000 0.0000 -22.7497 1.8804 0.0000 -18.4424 0.0000 41.1921 MDC-d 0.0000 0.0000 0.0000 0.0000 -0.6251 -1.1861 0.0000 -2.0765 0.0000 2.7017 MDC-q 0.0000 0.0000 0.0000 0.0000 0.3492 0.3798 0.0000 2.0411 0.0000 -2.3903 Fit.Dens. 0.0000 0.0000 0.0000 0.0000 0.3492 0.0161 0.0000 2.0411 0.0000 -2.3903 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 3.21543551 0.00141077 0.00000000 3.36500959 0.00000000 -6.58044510 This molecular quadrupole moment is calculated with analytic integration 1 ************************* * SFO MO coefficients * ************************* === A.g === MOs expanded in CFs+SFOs ======================== The SFOs have been characterized in an earlier part of output. To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix is printed later, in the SFO Populations section. (The CF coefficients are not printed) MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 -1.0008 -0.0264 -0.0076 -0.0277 0.0002 -0.0434 0.0007 0.0191 0.0129 0.0145 2 0.0105 -0.0051 -0.0022 -0.0083 0.0000 -0.3782 0.0208 0.2912 0.2142 0.2367 3 -0.0007 -0.0040 -0.0019 0.0036 -0.0001 0.0503 0.1234 0.0468 0.1675 -0.1937 4 0.0002 0.0022 -0.0054 -0.0002 -0.0002 -0.0253 -0.0589 -0.1856 0.2200 0.0383 5 0.0224 0.0082 -0.8695 -0.4968 0.0007 -0.0403 -0.0160 -0.0234 0.0151 -0.0089 6 -0.0063 -0.0001 0.0122 -0.0007 0.0001 -0.3392 -0.1558 -0.3157 0.2507 -0.2295 7 -0.0004 0.0002 -0.0028 0.0034 0.0001 0.0613 0.0628 0.0020 0.1879 -0.1392 8 0.0048 0.0002 0.0010 -0.0020 -0.0001 0.0449 -0.0195 -0.1020 -0.1853 -0.2555 9 0.0222 0.0093 0.4994 -0.8680 0.0002 -0.0405 -0.0175 -0.0004 -0.0282 -0.0001 10 -0.0064 -0.0002 -0.0109 0.0056 0.0000 -0.3398 -0.1713 -0.0001 -0.4547 -0.0310 11 0.0043 0.0001 -0.0039 -0.0019 0.0000 0.0048 -0.0423 -0.2211 0.0201 -0.2050 12 0.0023 0.0002 0.0024 0.0007 0.0000 0.0752 0.0373 0.0311 -0.1321 -0.2017 13 0.0286 -1.0012 -0.0023 -0.0114 0.0083 -0.0200 0.0435 0.0128 0.0009 -0.0138 14 -0.0058 0.0103 0.0000 0.0001 0.0073 -0.1781 0.4353 0.2256 0.0319 -0.2540 15 -0.0039 -0.0013 -0.0002 -0.0001 -0.0049 -0.0329 -0.0944 0.2105 0.0741 -0.0185 16 0.0024 -0.0003 -0.0002 0.0001 -0.0021 0.0294 -0.0307 0.0479 -0.0980 -0.0944 17 -0.0002 0.0113 0.0006 0.0007 1.0017 -0.0102 0.0433 -0.0243 -0.0080 0.0088 18 0.0002 -0.0074 -0.0001 -0.0001 -0.0105 -0.0864 0.4284 -0.3435 -0.1489 0.2214 19 0.0002 -0.0049 -0.0001 -0.0001 -0.0012 -0.0320 0.0883 0.0735 0.0587 -0.1484 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 -0.0074 0.0395 0.0309 -0.0398 -0.0734 21 -0.0001 0.0001 0.0060 0.0035 0.0001 0.0631 0.0263 0.1484 -0.1260 0.2376 22 -0.0001 0.0000 -0.0034 0.0060 0.0000 0.0629 0.0349 -0.0202 0.2445 0.1351 23 0.0002 -0.0001 -0.0002 -0.0001 -0.0069 0.0190 -0.1052 0.1512 0.0304 -0.1369 24 -0.0002 0.0070 0.0000 0.0002 0.0000 0.0357 -0.1087 -0.1139 0.0458 0.1660 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 0.0149 -0.1065 0.1442 0.0912 -0.1351 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0039 -0.0023 0.0002 -0.0044 0.0028 -0.0637 0.0270 -0.0630 -0.1094 0.0300 2 -0.1478 -0.1033 -0.1247 0.0341 -0.0408 0.5934 -0.2432 0.5674 0.9882 -0.2566 3 -0.1622 -0.0052 -0.0462 0.4082 0.0653 0.3267 0.2009 0.2997 -0.1457 0.2045 4 0.1290 0.0325 -0.1157 -0.0053 0.4404 -0.2526 0.1354 0.3288 0.0152 0.4133 5 0.0059 0.0014 0.0011 0.0025 0.0022 -0.0419 -0.0146 0.1112 0.0470 0.0940 6 0.0774 -0.0916 0.0354 0.0336 0.0407 0.3666 0.1128 -0.9837 -0.4045 -0.7883 7 -0.2287 -0.2014 -0.1533 -0.3427 -0.0404 0.2461 0.3748 0.0126 -0.2207 0.1765 8 -0.0545 0.0106 0.1423 0.0572 -0.4145 0.2322 0.0991 0.1050 0.4460 -0.2252 9 0.0019 0.0025 0.0032 0.0003 -0.0026 -0.0244 -0.0737 -0.0592 0.0905 -0.0976 10 -0.0661 0.1169 -0.0360 -0.0065 -0.0565 0.2019 0.6489 0.5237 -0.7817 0.8268 11 0.1219 0.1110 0.1111 0.4240 0.0907 0.0877 -0.1733 0.3122 0.3330 0.1230 12 -0.2569 -0.0510 -0.2273 0.0069 0.3193 0.4285 0.0350 -0.0611 -0.1081 -0.2159 13 0.0063 0.0072 -0.0041 -0.0046 -0.0008 0.0429 0.0553 0.0250 0.0787 -0.0361 14 0.1681 0.1179 0.0918 0.1209 -0.0413 -0.4310 -0.4918 -0.2159 -0.7217 0.2629 15 -0.1931 -0.2226 0.2141 0.3185 -0.0465 -0.3494 -0.0611 -0.3859 -0.0906 0.1308 16 0.2392 -0.2942 0.2431 -0.1982 0.2072 0.4788 -0.4817 -0.0536 -0.1378 0.0470 17 0.0006 0.0058 -0.0045 -0.0033 0.0001 -0.0335 -0.0079 0.0921 -0.0684 -0.0823 18 -0.0761 0.0055 -0.0386 -0.0290 -0.0296 0.3286 0.0917 -0.7778 0.6133 0.6757 19 0.0775 0.4551 -0.0777 -0.2063 -0.0289 -0.1099 0.1750 0.1403 -0.0118 -0.5926 20 0.2860 -0.1483 -0.4174 0.0453 -0.1525 0.2444 -0.4827 0.2828 -0.0882 0.0045 21 0.1326 0.1623 -0.0150 0.3083 0.2546 0.5901 0.3839 -0.3924 -0.1976 -0.4319 22 0.1949 -0.0066 0.2155 0.0196 -0.3670 0.5661 0.4483 0.2334 -0.4742 0.2135 23 0.2478 -0.0407 -0.3821 0.0917 -0.1477 -0.1397 0.4948 -0.6642 0.4217 0.4647 24 -0.2138 0.2002 -0.2857 0.1243 -0.2442 0.1715 -0.8023 -0.2235 -0.5176 0.1309 25 -0.0378 0.3731 0.2006 -0.2054 0.0967 0.4891 -0.3719 -0.3442 0.2922 0.7511 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0649 -0.0034 0.0124 -0.0205 -0.0067 2 -0.4995 0.0139 -0.1144 0.1627 0.0482 3 0.7533 0.0464 -0.3495 0.6004 -0.3775 4 -0.4519 0.2586 0.3117 -0.0340 -0.9059 5 -0.0436 -0.0051 -0.0393 -0.0192 -0.0066 6 0.3547 0.0515 0.2991 0.1341 0.0530 7 -0.2228 0.7249 -0.4001 -0.5934 0.3481 8 -0.4099 0.5314 0.3613 0.1351 -0.7685 9 -0.0071 0.0044 0.0343 0.0231 0.0069 10 0.0558 -0.0429 -0.2511 -0.1675 -0.0545 11 -0.3763 -0.0238 -0.4460 -0.5349 0.8194 12 -0.5263 -0.7975 0.5225 0.0089 0.0664 13 0.0921 -0.0583 -0.0497 -0.0576 -0.0412 14 -0.7357 0.4431 0.3679 0.3812 0.2718 15 -0.0712 -0.2855 -0.0984 -0.9130 -0.6271 16 -0.1758 -0.1060 -0.7912 0.2337 -0.4331 17 -0.0209 0.0493 0.0422 0.0623 0.0637 18 0.1855 -0.3790 -0.3034 -0.4313 -0.4252 19 0.0308 -0.4099 -0.6693 -0.4636 -0.5464 20 0.5163 0.0192 0.4289 -0.7245 -0.1897 21 -0.1410 0.7444 0.0286 -0.2962 -0.0636 22 -0.3793 -0.6626 0.3073 -0.0678 0.0136 23 -0.3229 -0.1926 -0.3651 0.4246 0.0518 24 -0.4446 0.1025 -0.4480 0.2392 -0.2380 25 0.3393 0.1111 0.4757 -0.2009 0.0756 === B.g === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO 1 0.5118 0.0117 0.5298 0.0248 -0.7649 2 0.1952 -0.6464 0.3233 -0.3363 0.6520 3 -0.1898 -0.6583 -0.2956 0.3504 -0.6472 4 -0.5303 -0.0026 0.3184 -0.7328 -0.4122 5 -0.3632 0.0163 0.5861 0.7293 0.2197 === A.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO 1 -0.4832 -0.0107 0.6085 -0.0476 0.7097 2 -0.4198 -0.2590 -0.3869 -0.7781 -0.2846 3 -0.4205 -0.2644 -0.3192 0.8217 -0.2346 4 -0.2521 0.5866 0.3604 0.0072 -0.7427 5 -0.1272 0.5852 -0.6539 0.0172 0.5190 === B.u === MOs expanded in CFs+SFOs ======================== MOs : 1 2 3 4 5 6 7 8 9 10 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 CF+SFO 1 1.0009 0.0262 0.0277 0.0080 -0.0002 -0.0377 0.0038 0.0315 -0.0038 -0.0030 2 -0.0108 0.0051 0.0086 0.0026 0.0000 -0.3812 0.0433 0.3803 -0.0537 -0.1343 3 0.0010 0.0041 -0.0025 -0.0037 0.0001 -0.0420 -0.0857 -0.0668 0.1570 -0.2283 4 -0.0004 -0.0022 0.0033 -0.0045 0.0001 0.0216 -0.1536 0.0477 -0.1313 -0.0946 5 -0.0228 -0.0093 0.8819 -0.4746 -0.0006 -0.0160 -0.0414 0.0229 -0.0072 0.0060 6 0.0069 0.0003 -0.0124 -0.0008 -0.0001 -0.1548 -0.4526 0.2768 -0.1331 0.2063 7 -0.0001 -0.0002 0.0031 0.0036 -0.0001 -0.0415 0.0687 0.0397 -0.0872 -0.0671 8 -0.0050 -0.0001 -0.0008 -0.0022 0.0001 0.0799 -0.0771 -0.0920 0.0805 0.1778 9 0.0225 0.0096 -0.4763 -0.8809 0.0001 0.0148 -0.0451 -0.0133 0.0110 -0.0030 10 -0.0069 -0.0003 0.0109 0.0061 0.0000 0.1416 -0.4942 -0.1602 0.2185 -0.1181 11 0.0042 -0.0001 0.0041 -0.0019 0.0000 -0.0905 -0.0780 0.1369 -0.0138 0.2179 12 0.0028 0.0002 -0.0028 0.0003 0.0000 -0.0085 0.0174 0.0065 -0.0006 -0.1302 13 0.0284 -1.0012 -0.0119 -0.0038 0.0083 0.0432 0.0000 0.0182 -0.0215 0.0026 14 -0.0057 0.0104 0.0001 0.0000 0.0073 0.4108 -0.0028 0.1881 -0.4214 0.0651 15 -0.0038 -0.0013 -0.0001 0.0000 -0.0049 -0.0012 -0.0334 -0.1884 -0.1074 0.0449 16 0.0023 -0.0003 0.0000 0.0001 -0.0021 -0.0467 -0.0215 0.0080 -0.1348 -0.3438 17 -0.0002 0.0113 0.0007 -0.0002 1.0017 0.0310 0.0054 0.0377 0.0171 0.0010 18 0.0002 -0.0074 -0.0002 0.0000 -0.0105 0.2865 0.0497 0.4200 0.3417 -0.0314 19 0.0002 -0.0049 -0.0001 0.0000 -0.0012 0.0805 0.0069 0.0329 -0.1804 0.2205 20 -0.0002 -0.0020 0.0000 0.0000 -0.0006 0.0260 -0.0054 0.0359 -0.1197 -0.2261 21 0.0001 -0.0001 -0.0061 0.0032 -0.0001 0.0422 0.1282 -0.0751 0.0806 -0.1083 22 -0.0002 0.0000 0.0033 0.0060 0.0000 -0.0375 0.1388 0.0472 -0.0752 0.1651 23 0.0002 -0.0001 -0.0001 0.0001 -0.0069 -0.0673 -0.0199 -0.1129 -0.2254 -0.1131 24 -0.0002 0.0070 0.0001 0.0001 0.0000 -0.0945 0.0135 -0.0528 0.2407 0.2271 25 0.0000 -0.0001 0.0000 0.0000 -0.0069 -0.0613 -0.0123 -0.1298 -0.1774 0.2393 MOs : 11 12 13 14 15 16 17 18 19 20 occup: 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 0.0068 0.0010 0.0001 0.0000 0.0026 0.0335 -0.0544 0.0677 0.0192 0.0431 2 0.3242 0.0910 -0.0159 -0.0142 -0.0597 -0.3189 0.5341 -0.6471 -0.1587 -0.4112 3 -0.1013 -0.0811 0.1369 -0.3184 -0.2772 -0.0635 0.6589 0.0552 0.2625 0.2582 4 -0.1093 0.3619 0.0758 -0.1438 0.2381 0.4663 -0.0537 -0.1948 -0.2331 0.1673 5 -0.0031 0.0014 0.0031 0.0021 0.0008 -0.0154 0.0127 -0.0952 0.0063 -0.0499 6 -0.1906 0.0633 0.0936 0.0245 0.0661 0.1479 -0.1405 0.8665 -0.0259 0.4518 7 -0.2961 -0.0234 -0.3869 -0.2264 -0.0520 0.0988 0.5191 0.2601 0.0128 0.2405 8 -0.0774 -0.3520 -0.1471 0.1871 -0.2020 0.3830 0.2166 -0.0783 -0.3308 0.1756 9 0.0042 -0.0010 0.0040 0.0005 -0.0015 0.0070 -0.0289 0.0676 0.0530 0.0471 10 0.2153 -0.0132 0.1299 -0.0882 -0.0299 -0.0818 0.2733 -0.6401 -0.4562 -0.4284 11 0.1885 -0.1700 0.0541 0.3487 -0.0320 0.1528 0.3766 0.0162 0.2762 0.2628 12 0.2562 0.0473 -0.4766 0.0415 0.1097 0.4799 0.0777 -0.1484 -0.5350 0.1598 13 0.0061 -0.0026 0.0008 -0.0061 0.0010 -0.0012 -0.0865 0.0254 -0.0714 0.0618 14 0.0688 0.0167 0.0057 0.0131 0.0122 0.0037 0.8162 -0.2132 0.5939 -0.5619 15 -0.1726 0.2749 -0.0742 0.3373 0.1233 -0.1539 0.4370 -0.2360 0.1817 0.1849 16 -0.0244 -0.0162 0.0544 0.1724 -0.3681 0.5649 -0.1900 -0.1404 0.2977 -0.1427 17 0.0024 -0.0046 0.0010 -0.0061 -0.0003 -0.0063 0.0349 0.0812 -0.0385 -0.1160 18 -0.0682 0.0100 -0.0253 -0.0837 0.0201 0.0546 -0.3466 -0.6857 0.3061 0.9900 19 0.2347 -0.0812 0.0204 -0.3789 -0.0848 -0.0716 0.0797 0.2517 -0.4136 -0.0569 20 0.0019 -0.3559 0.1048 -0.0422 0.3236 0.4753 -0.1834 0.2252 0.1747 -0.2403 21 0.3286 0.1714 0.3091 0.0666 0.0764 0.3754 0.4939 0.5943 -0.1237 0.6107 22 -0.3076 -0.0368 0.3600 0.0008 -0.0706 0.4322 0.2127 -0.5162 -0.7949 -0.0609 23 0.0341 -0.3111 0.0745 -0.0677 0.3229 -0.4374 0.0262 -0.5554 0.0209 0.8007 24 -0.0231 -0.0240 -0.0228 -0.1991 0.3676 0.5822 0.3094 -0.2287 0.6245 -0.4191 25 0.1776 0.1154 -0.0275 -0.2244 -0.2952 0.4103 -0.4092 -0.4223 0.5573 0.4101 MOs : 21 22 23 24 25 occup: 0.00 0.00 0.00 0.00 0.00 CF+SFO 1 -0.0048 0.0762 -0.1003 -0.0263 -0.0564 2 0.0159 -0.5651 0.7684 0.1890 0.4006 3 0.3520 0.0703 0.1340 -0.3898 -0.7957 4 0.7187 0.2853 0.2343 -0.5381 0.5254 5 0.0537 0.1048 0.0357 -0.0319 0.0729 6 -0.3953 -0.7876 -0.2906 0.2167 -0.5220 7 -0.5496 0.4023 -0.0244 0.2665 0.7498 8 0.4508 -0.6672 0.5279 -0.1502 0.4849 9 0.1100 -0.0514 0.0120 -0.0612 -0.0641 10 -0.8498 0.3911 -0.0604 0.4365 0.4639 11 0.1578 1.0514 -0.2024 -0.2629 0.0610 12 -0.1059 -0.0489 -0.3131 -0.2038 -0.8640 13 0.0350 0.0703 0.0419 0.0857 0.0139 14 -0.2485 -0.5392 -0.2845 -0.5886 -0.1116 15 0.1878 0.0245 0.4880 0.8826 -0.4899 16 0.2807 -0.0975 -0.6330 0.6173 0.2035 17 -0.0052 -0.0026 -0.0251 -0.0995 0.0184 18 0.0274 0.0313 0.1838 0.6881 -0.1126 19 0.6343 0.2504 -0.0689 0.9024 -0.1071 20 -0.2089 0.2765 0.8465 0.2527 -0.3077 21 -0.3433 -0.3591 0.0268 0.1570 0.4086 22 -0.4456 0.1281 -0.2069 0.0181 -0.3986 23 0.0718 -0.2794 -0.5375 -0.0155 0.2056 24 0.1775 -0.3173 -0.5155 0.2752 0.0711 25 -0.5171 -0.0063 0.4995 -0.1573 -0.0979 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** WARNING *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 34.222611280298622 931.2446 21475.02 89851.45 Delta V^Pauli Coulomb: -14.742715180415615 -401.1697 -9251.19 -38706.99 Delta V^Pauli LDA-XC: -3.859663985110056 -105.0268 -2421.98 -10133.55 Delta V^Pauli GGA-Exchange: 0.344898911897650 9.3852 216.43 905.53 Delta V^Pauli GGA-Correlation: -0.346864602048192 -9.4387 -217.66 -910.69 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 15.618266424622409 424.9947 9800.61 41005.75 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 15.618266424622409 424.9947 9800.61 41005.75 Electrostatic Interaction: -2.633549082632857 -71.6625 -1652.58 -6914.38 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 12.984717341989551 353.3321 8148.03 34091.37 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A.g: -8.256734549528950 -224.6772 -5181.18 -21678.05 B.g: -0.810301490862104 -22.0494 -508.47 -2127.45 A.u: -0.724021817566762 -19.7016 -454.33 -1900.92 B.u: -8.356611375541126 -227.3950 -5243.85 -21940.28 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669233498945 -493.8232 -11387.84 -47646.70 Alternative Decomposition Orb.Int. Kinetic: -46.665399489960834 -1269.8301 -29282.98 -122519.99 Coulomb: 25.782340851078946 701.5732 16178.66 67691.53 XC: 2.735389405382877 74.4337 1716.48 7181.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -18.147669233499013 -493.8232 -11387.84 -47646.70 Residu (E=Steric+OrbInt+Res): 0.000001819171374 0.0000 0.00 0.00 Total Bonding Energy: -5.162950072338020 -140.4910 -3239.80 -13555.32 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -2.633549082632857 -71.6625 -1652.58 -6914.38 Kinetic Energy: -12.442788209662211 -338.5855 -7807.97 -32668.54 Coulomb (Steric+OrbInt) Energy: 11.039627489834704 300.4035 6927.47 28984.54 XC Energy: -1.126240269877722 -30.6466 -706.73 -2956.94 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.162950072338086 -140.4910 -3239.80 -13555.32 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0007145031 2. Electrostatic (Fit correction): 0.0000000000 ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -48.333519973101225 -1315.2220 -30329.74 -126899.64 Exchange GGA: -6.411194889977201 -174.4575 -4023.09 -16832.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -1.946490813819888 -52.9667 -1221.44 -5110.51 -------------------- ----------- ---------- ----------- Total XC: -56.691205676898313 -1542.6462 -35574.27 -148842.74 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti- bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section). A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00003661461439E+00 2 -1.19423653183338E-03 1.02672082257557E+00 3 1.61252610407082E-03 -3.20130616061383E-02 1.03585855701835E+00 4 -8.76000614071210E-04 1.73910124955406E-02 -2.39025517966704E-02 1.00484417063361E+00 5 1.68762880334809E-03 -4.65016901148773E-02 8.24556335663883E-03 -6.67207746133091E-02 6 -4.65016901148773E-02 4.13197112643091E-01 -9.71408641003305E-02 3.65288073982769E-01 7 2.23299874550155E-03 -6.41305333247525E-02 3.00266507398320E-01 2.62116846916943E-02 8 6.69276295645925E-02 -3.68471696576464E-01 2.62116846916943E-02 -3.51069806308371E-01 9 1.68407086514213E-03 -4.64185364986800E-02 6.04618797310494E-02 2.89781180630350E-02 10 -4.64185364986801E-02 4.13286653297515E-01 -3.60122273768092E-01 -1.14966950603702E-01 11 5.48518305667621E-02 -2.74145093984126E-01 1.84049210692108E-01 2.85931241350633E-01 12 3.80208313080562E-02 -2.53551650957354E-01 2.85931241350634E-01 -1.33568504509996E-01 13 1.33674105545710E-03 -3.69128728620513E-02 -4.92895858389994E-02 2.90629656427825E-02 14 -3.69128728620513E-02 3.21765751961942E-01 2.94863080904911E-01 -1.73890523465020E-01 15 -4.93567138126677E-02 2.97107193879405E-01 1.93690560724824E-01 -2.17277497000241E-01 16 2.91004812377352E-02 -1.75144683672435E-01 -2.17277497000241E-01 -4.65967129699720E-02 17 9.07329466464230E-05 -2.83524304607541E-03 -4.34112771897326E-03 4.03417580606107E-04 18 -2.83524304607538E-03 5.35808371851628E-02 7.01411462295765E-02 -6.50260166797361E-03 19 -4.34719943688373E-03 7.03774531505087E-02 8.97194182795148E-02 -1.00177746493882E-02 20 4.05349956059493E-04 -6.57780833934425E-03 -1.00177746493883E-02 -1.74203970954871E-02 21 7.26166291979745E-03 -1.03224597709007E-01 -3.40401796642447E-02 -1.02659498296050E-01 22 7.33449639646654E-03 -1.04043822267540E-01 6.80877721249043E-02 8.51520962023405E-02 23 1.62645075501443E-03 -2.84598695087068E-02 -3.39529635039257E-02 -1.06100121903598E-02 24 6.80335818450991E-03 -9.45394277394332E-02 -6.01784801762694E-02 9.53305140933081E-02 25 3.58576990526348E-04 -7.33298248648470E-03 -9.22799724245582E-03 2.37224079679194E-03 column 5 6 7 8 row 5 1.00004324482973E+00 6 -1.39940063254840E-03 1.03043070842673E+00 7 1.83411407507723E-03 -3.51862546687043E-02 1.03737778079593E+00 8 1.12383675442601E-03 -2.15600582235395E-02 2.87030117219308E-02 1.00812165656640E+00 9 1.78568291242003E-03 -4.90155103573807E-02 6.46016697692982E-02 -2.85746609217282E-02 10 -4.90155103573806E-02 4.27195375409271E-01 -3.70433053781380E-01 1.03973756311129E-01 11 -5.92010595243264E-02 2.88974570015529E-01 -2.02687867395561E-01 2.80699546005721E-01 12 3.84594989999630E-02 -2.53068744766113E-01 2.80699546005723E-01 1.62556638877883E-01 13 8.76536622038646E-05 -2.76242534177541E-03 -1.99101995117036E-03 3.44741205113107E-03 14 -2.76242534177520E-03 5.41445041283501E-02 3.07258972137306E-02 -5.63268145063170E-02 15 -2.31194641155365E-03 4.00577931195566E-02 4.99883596593003E-03 -4.52297288940445E-02 16 3.50807536194324E-03 -5.80907815569808E-02 -4.52297288940457E-02 5.85600436748237E-02 17 2.16479884523472E-05 -7.24812995997811E-04 -9.24055931581371E-04 5.95638411896347E-04 18 -7.24812995998141E-04 1.77052247937041E-02 2.01692999725334E-02 -1.30692351044485E-02 19 -9.38667439965989E-04 2.07148962868797E-02 2.16545282576149E-02 -1.73054307810773E-02 20 5.96184487441821E-04 -1.30896256621551E-02 -1.73054307810780E-02 6.10506490262918E-03 21 7.24185733686057E-02 -4.85158218038457E-01 -3.87645998264129E-01 -2.44871247567855E-01 22 7.60026912092803E-03 -1.07071758472644E-01 7.21757818406126E-02 -8.52953401925706E-02 23 1.63615859704941E-03 -2.86098959904427E-02 -3.49591254041485E-02 7.42529001943498E-03 24 4.86899204118707E-04 -1.01152764173302E-02 -6.86177132047065E-04 7.98641978772601E-03 25 8.57512927597425E-05 -1.94667004741716E-03 -2.05939160243927E-03 1.39171964076000E-03 column 9 10 11 12 row 9 1.00004431898837E+00 10 -1.43249070384899E-03 1.03101663291482E+00 11 -5.03356342417083E-05 9.60677196479699E-04 9.90356205744750E-01 12 2.20143891869310E-03 -4.20154071860166E-02 -1.49915654293907E-03 1.05588783561313E+00 13 9.84460249219950E-05 -3.08265100468687E-03 4.49249403133607E-03 3.71913436125666E-05 14 -3.08265100468673E-03 5.87860065097618E-02 -7.02966298695559E-02 -2.09946752881140E-03 15 -4.69688387177963E-03 7.62877889892699E-02 -9.15458995399722E-02 -1.67879865746956E-03 16 1.88273854035988E-04 -4.50946113486649E-03 -1.67879865747107E-03 2.24220315535992E-02 17 3.60547003373778E-06 -1.32635738478558E-04 1.48504819737780E-04 3.72719804789221E-05 18 -1.32635738478281E-04 4.16191623799486E-03 -4.15254682687564E-03 -1.15561795315991E-03 19 -1.98171934696540E-04 5.84951499647653E-03 -6.06093768303494E-03 -1.72094376022603E-03 20 -7.06855081118466E-06 1.23662326154253E-04 -1.72094376022593E-03 9.84037401909153E-04 21 7.64981247941419E-03 -1.07588155730136E-01 -1.11543525807601E-01 1.35917791425621E-02 22 7.22553592613409E-02 -4.84617314608295E-01 8.68422715364573E-03 -4.57979942472401E-01 23 1.49124689486963E-04 -3.39889203039213E-03 -2.40421254080702E-04 1.49621728849188E-03 24 2.46092109778868E-03 -4.08744762702435E-02 4.49934204476134E-02 -2.06467538375368E-02 25 3.20624555939092E-05 -7.74494859819039E-04 8.12118406089012E-04 3.41106038661746E-05 column 13 14 15 16 row 13 1.00000001058036E+00 14 -4.57902830248644E-07 1.00001920390280E+00 15 -6.20720542965142E-07 2.56028386218712E-05 1.00003335204073E+00 16 3.51709455871652E-07 -1.45069476699122E-05 -2.05415951767664E-05 1.00000873802177E+00 17 1.90658563512200E-03 -5.12916736518393E-02 7.33503655399355E-02 3.08330645771356E-02 18 -5.12916736518395E-02 3.88095886888077E-01 -3.62348130463597E-01 -1.52315931683800E-01 19 -7.33504763197250E-02 3.62353005505196E-01 -2.48227451925408E-01 -2.00494306914194E-01 20 -3.08330232300555E-02 1.52314112139497E-01 -2.00494306914194E-01 1.44455204534782E-01 21 1.81041588147911E-03 -3.14042565515690E-02 -6.74803840874285E-03 3.84004763998194E-02 22 2.18412883586207E-03 -3.68788081600503E-02 -4.24122416220631E-02 -1.70611662525451E-02 23 7.46817926465685E-03 -1.01605153563192E-01 8.10602672422662E-02 9.06758760292306E-02 24 7.18429961648437E-02 -4.80364998803874E-01 -4.84447338686793E-02 -4.59310006363269E-01 25 7.71137733009938E-03 -1.04214079443792E-01 1.24366660287111E-01 -7.01856196767905E-03 column 17 18 19 20 row 17 1.00000000004428E+00 18 -2.06882619022131E-09 1.00000009588749E+00 19 -3.17855355057295E-09 1.46426187369597E-07 1.00000022276310E+00 20 7.73092709424258E-10 -3.56139980284276E-08 -5.68188206311049E-08 1.00000000297330E+00 21 1.79700202560802E-03 -3.09801270375308E-02 -2.33474568635037E-02 3.13268051598048E-02 22 1.16813956087987E-04 -2.63040540744600E-03 -3.16542999293281E-03 -1.02969546050112E-03 23 7.26000848112009E-02 -4.83072732241894E-01 7.90015523960593E-02 4.56798548745467E-01 24 8.06623236081515E-03 -1.07985330024162E-01 -8.29368791003788E-02 -9.85155687006600E-02 25 7.25788053945758E-02 -4.82996138010261E-01 3.74805437431783E-01 -2.72732213756288E-01 column 21 22 23 24 row 21 1.00043512303022E+00 22 5.41025797265357E-02 1.00044122035321E+00 23 8.54842150307182E-02 1.60122282852994E-03 1.00000092715777E+00 24 4.84742421718259E-03 6.18508422070730E-02 1.72714756631109E-02 1.00000668247178E+00 25 4.22905673789074E-03 8.09892163463722E-04 1.47422585864742E-01 5.57643681996940E-02 column 25 row 25 1.00000001559387E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 30.39 0.08 10.49 5.28 5.57 2.07 0.87 1.03 0.07 0.09 8.50 1.27 7.14 20.60 3: 0.93 4.81 0.53 6.25 7.30 4.85 0.01 0.30 20.47 0.49 4.97 1.63 3.91 0.77 4: 0.25 1.02 8.22 10.52 0.30 2.90 0.18 1.86 0.01 22.95 2.90 0.79 4.40 0.00 6: 24.93 4.10 12.89 7.44 5.78 0.44 0.70 0.08 0.02 0.07 3.01 0.25 20.38 3.41 7: 1.40 1.29 0.00 7.87 4.15 9.30 6.33 3.15 14.70 0.24 2.65 5.80 0.01 1.91 8: 0.78 0.12 2.48 7.40 13.18 0.59 0.01 2.75 0.35 20.87 2.30 0.43 0.48 8.04 10: 25.02 5.01 0.00 24.68 0.15 0.46 1.01 0.12 0.01 0.11 0.87 9.14 5.84 12.50 11: 0.01 0.57 11.43 0.09 8.18 2.48 1.83 1.66 21.80 0.97 0.35 1.33 3.88 4.40 12: 2.16 0.46 0.23 4.14 8.43 11.93 0.39 7.33 0.01 12.83 8.05 0.04 0.16 0.45 14: 6.93 32.65 6.51 0.10 6.99 2.54 0.87 0.73 0.90 0.06 4.75 5.00 1.04 10.52 15: 0.43 2.51 10.35 1.14 0.09 6.57 7.12 6.21 12.49 0.28 5.92 0.16 6.03 0.37 16: 0.33 0.26 0.58 2.35 1.79 10.80 13.78 8.28 5.15 5.48 10.90 9.82 0.09 0.75 18: 1.66 32.36 15.75 2.66 5.46 0.64 -0.01 0.05 0.04 0.04 2.32 0.18 12.47 7.51 19: 0.39 2.15 1.38 0.85 4.45 0.99 32.47 0.74 5.36 0.09 0.58 1.28 0.77 0.01 20: 0.01 0.44 0.25 0.39 1.12 15.32 3.84 25.33 0.31 2.92 2.69 10.06 3.37 0.34 21: 1.78 0.18 5.22 3.36 10.96 3.19 3.80 0.03 10.79 7.19 14.18 5.73 5.60 1.37 22: 1.76 0.37 0.11 12.91 3.74 6.49 0.00 5.96 0.05 15.13 13.17 7.56 1.95 8.04 23: 0.19 3.74 5.54 0.18 3.57 10.56 0.19 18.92 0.92 2.40 0.77 9.44 16.38 6.38 24: 0.61 4.00 3.10 0.53 5.25 7.65 6.05 10.49 1.76 6.77 1.29 24.81 1.87 9.74 25: 0.10 3.91 4.96 1.87 3.54 0.24 20.57 4.98 4.81 1.01 9.86 5.32 4.39 3.07 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.12 0.92 0.96 2.00 1.13 0.97 0.97 2.00 1.13 0.98 0.96 2.00 1.16 0.94 0.98 2.00 1.17 0.98 1.00 0.93 0.93 0.92 0.92 0.92 === B.g === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.91859171507764E-01 2 1.76931235214724E-01 9.90534146621326E-01 3 -1.76117161239741E-01 1.83876091204777E-01 9.90321927711970E-01 4 -1.74734073229484E-01 -1.65243133383928E-02 1.85458694181987E-02 9.99997098849623E-01 5 -1.83398371827721E-02 -4.97736344374567E-03 6.82079907836368E-04 2.28732411844521E-01 column 5 row 5 9.99999989153737E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 2.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.54 0.02 30.12 0.04 35.29 2: 5.06 49.08 11.36 8.61 25.89 3: 4.79 50.88 9.47 9.38 25.49 4: 37.63 0.00 11.11 40.91 10.35 5: 17.98 0.03 37.94 41.07 2.98 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 1.29 1.31 1.30 0.97 1.12 === A.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 1.00814082849224E+00 2 2.20393124642552E-01 1.00946585337867E+00 3 2.20191815993939E-01 2.30309456605820E-01 1.00967807228803E+00 4 1.75086810880847E-01 1.80467449749413E-02 1.99641368016975E-02 1.00000290115038E+00 5 1.83671499188497E-02 5.04171090211265E-03 9.47228697382650E-04 2.28732849401176E-01 column 5 row 5 1.00000001084626E+00 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 1 2 3 4 5 occup: 2.00 2.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ------ 1: 34.73 0.01 30.97 0.18 34.11 2: 26.54 8.06 12.64 47.19 5.57 3: 26.61 8.37 8.64 52.61 3.77 4: 9.62 41.56 10.96 0.00 37.85 5: 2.50 41.99 36.78 0.03 18.71 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.69 0.69 0.70 1.02 0.89 === B.u === ====== SFO Overlap Matrix (valence part only) column 1 2 3 4 row 1 9.99963385385608E-01 2 1.19423653183361E-03 9.73279177424424E-01 3 -1.61252610407071E-03 3.20130616061378E-02 9.64141442981650E-01 4 8.76000614071517E-04 -1.73910124955412E-02 2.39025517966708E-02 9.95155829366394E-01 5 1.46794015576179E-03 -3.96998202833419E-02 -2.23299874550188E-03 -6.69276295645925E-02 6 -3.96998202833418E-02 2.89875600132457E-01 6.41305333247533E-02 3.68471696576464E-01 7 -8.24556335663900E-03 9.71408641003307E-02 9.49203992965235E-02 2.13000216499270E-02 8 6.67207746133093E-02 -3.65288073982771E-01 2.13000216499267E-02 -3.07704876922323E-01 9 -1.46085183620474E-03 3.95125390835169E-02 -5.48518305667620E-02 -3.80208313080563E-02 10 3.95125390835171E-02 -2.88510252924568E-01 2.74145093984127E-01 2.53551650957355E-01 11 -6.04618797310493E-02 3.60122273768092E-01 -2.09899850334530E-01 -1.73220217385370E-01 12 -2.89781180630359E-02 1.14966950603704E-01 -1.73220217385371E-01 -4.03322884283394E-03 13 -1.33545083640661E-03 3.68629443032832E-02 4.93567138126678E-02 -2.91004812377353E-02 14 3.68629443032833E-02 -3.20025524884859E-01 -2.97107193879405E-01 1.75144683672435E-01 15 4.92895858389995E-02 -2.94863080904911E-01 -1.96485840194498E-01 2.19036819213668E-01 16 -2.90629656427825E-02 1.73890523465020E-01 2.19036819213668E-01 4.59662238688586E-02 17 -9.06346680136715E-05 2.83113471749382E-03 4.34719943688374E-03 -4.05349956059587E-04 18 2.83113471749385E-03 -5.34172185543558E-02 -7.03774531505083E-02 6.57780833934444E-03 19 4.34112771897327E-03 -7.01411462295771E-02 -9.00571848254823E-02 1.01339642111693E-02 20 -4.03417580605840E-04 6.50260166797368E-03 1.01339642111696E-02 1.74107315232056E-02 21 6.41999011511064E-03 -8.62588213376915E-02 -5.57481617694546E-02 -1.06710356958043E-01 22 -6.48901126231886E-03 8.70079700021465E-02 -5.96114097782592E-02 -1.05640144609677E-01 23 -1.61266311168147E-03 2.81106177280933E-02 3.44235294798914E-02 1.05620887400241E-02 24 -6.77174165620969E-03 9.37628926040897E-02 6.09676689148876E-02 -9.60178598134765E-02 25 -3.57425149657868E-04 7.30176399009841E-03 9.26792620688406E-03 -2.38737771948234E-03 column 5 6 7 8 row 5 9.99956755170266E-01 6 1.39940063254864E-03 9.69569291573267E-01 7 -1.83411407507737E-03 3.51862546687054E-02 9.62622219204066E-01 8 -1.12383675442619E-03 2.15600582235401E-02 -2.87030117219314E-02 9.91878343433599E-01 9 1.54879372005001E-03 -4.17070098969645E-02 5.92010595243257E-02 -3.84594989999631E-02 10 -4.17070098969645E-02 2.96856022274732E-01 -2.88974570015529E-01 2.53068744766113E-01 11 -6.46016697692981E-02 3.70433053781379E-01 -2.16454760849541E-01 1.70513884745727E-01 12 2.85746609217288E-02 -1.03973756311130E-01 1.70513884745724E-01 7.31512483130452E-03 13 -8.18342087483193E-05 2.54979228185397E-03 2.31194641155383E-03 -3.50807536194303E-03 14 2.54979228185388E-03 -4.75744302451766E-02 -4.00577931195562E-02 5.80907815569803E-02 15 1.99101995117023E-03 -3.07258972137301E-02 -1.81026350536221E-02 4.79944606627364E-02 16 -3.44741205113102E-03 5.63268145063172E-02 4.79944606627367E-02 -5.75602170687119E-02 17 -2.14166818838288E-05 7.15361933921216E-04 9.38667439965871E-04 -5.96184487441822E-04 18 7.15361933920798E-04 -1.73423467425207E-02 -2.07148962868799E-02 1.30896256621550E-02 19 9.24055931581310E-04 -2.01692999725336E-02 -2.24718930302160E-02 1.73383829907123E-02 20 -5.95638411896435E-04 1.30692351044489E-02 1.73383829907126E-02 -6.04194896638680E-03 21 7.21185292542217E-02 -4.78609554196142E-01 -3.95003864606164E-01 -2.49418203401275E-01 22 6.72522234131250E-03 -8.94937303615528E-02 6.45265229727877E-02 -1.06842644682292E-01 23 -1.62187748384494E-03 2.82485798399488E-02 3.54413223145000E-02 -7.34253043921346E-03 24 -2.70914033456819E-04 5.29968351542836E-03 6.40830927807017E-03 -1.08183673029417E-02 25 -8.27356435555676E-05 1.86676655777578E-03 2.16727128941814E-03 -1.40693802530186E-03 column 9 10 11 12 row 9 9.99955681011627E-01 10 1.43249070384972E-03 9.68983367085182E-01 11 5.03356342419707E-05 -9.60677196480591E-04 1.00964379425525E+00 12 -2.20143891869337E-03 4.20154071860163E-02 1.49915654294055E-03 9.44112164386873E-01 13 9.30406038397499E-05 -2.88454866609450E-03 4.69688387177949E-03 -1.88273854035758E-04 14 -2.88454866609441E-03 5.26225690530660E-02 -7.62877889892695E-02 4.50946113486594E-03 15 -4.49249403133623E-03 7.02966298695560E-02 -9.65487327345808E-02 5.40440424451356E-03 16 -3.71913436126208E-05 2.09946752881168E-03 5.40440424451392E-03 1.60267220057941E-02 17 2.64055505026984E-06 -9.49196239152855E-05 1.98171934696486E-04 7.06855081104136E-06 18 -9.49196239156179E-05 2.82217352936443E-03 -5.84951499647611E-03 -1.23662326154749E-04 19 -1.48504819737583E-04 4.15254682687577E-03 -8.12861111562363E-03 -3.02314311506234E-04 20 -3.72719804787848E-05 1.15561795315957E-03 -3.02314311506111E-04 3.86493143661781E-04 21 6.78137659696996E-03 -9.01311906815024E-02 -1.25384694375265E-01 -4.41306445614166E-03 22 7.19498556534599E-02 -4.77957621246163E-01 8.87569618304962E-03 -4.66772033594132E-01 23 -6.94073106946938E-06 1.49181781256642E-04 4.26584452008276E-03 9.14521615980889E-05 24 2.40401703311228E-03 -3.95118082859809E-02 4.59642491536411E-02 -2.21966954908756E-02 25 2.50288439363651E-05 -5.92450638925903E-04 1.02135705494230E-03 -9.78215137358584E-05 column 13 14 15 16 row 13 9.99999989419648E-01 14 4.57902831322438E-07 9.99980796097197E-01 15 6.20720542434099E-07 -2.56028386217333E-05 9.99966647959265E-01 16 -3.51709455487410E-07 1.45069476702245E-05 2.05415951765206E-05 9.99991261978227E-01 17 1.90658396749263E-03 -5.12915983109951E-02 7.33504763197251E-02 3.08330232300560E-02 18 -5.12915983109953E-02 3.88092537571481E-01 -3.62353005505196E-01 -1.52314112139498E-01 19 -7.33503655399352E-02 3.62348130463597E-01 -2.48234483391440E-01 -2.00491519201023E-01 20 -3.08330645771356E-02 1.52315931683800E-01 -2.00491519201023E-01 1.44454601614652E-01 21 -1.75721321806854E-03 3.01263155788332E-02 5.03260871709822E-03 -3.83546197338823E-02 22 2.13633432514052E-03 -3.57252581144018E-02 -4.15581860733409E-02 -1.83549252442428E-02 23 7.46760578953914E-03 -1.01589387954986E-01 8.10814623741317E-02 9.06716825425301E-02 24 7.18419115359296E-02 -4.80335563931840E-01 -4.84132647442822E-02 -4.59335132190513E-01 25 7.71133935762001E-03 -1.04212990124306E-01 1.24368045531761E-01 -7.01913897419170E-03 column 17 18 19 20 row 17 9.99999999955720E-01 18 2.06882633420336E-09 9.99999904112508E-01 19 3.17855365812580E-09 -1.46426187348780E-07 9.99999777236905E-01 20 -7.73092354402257E-10 3.56139979421251E-08 5.68188207083001E-08 9.99999997026704E-01 21 -1.79396646969184E-03 3.08997096448903E-02 2.32380573557806E-02 -3.13341509870331E-02 22 9.85154194943346E-05 -2.17147526978119E-03 -2.70174039094947E-03 -1.44213227241812E-03 23 7.26000452390981E-02 -4.83071597632123E-01 7.90031077060646E-02 4.56798394778657E-01 24 8.06603800829500E-03 -1.07979883941790E-01 -8.29303379219638E-02 -9.85192005051984E-02 25 7.25788016809647E-02 -4.82996028735995E-01 3.74805582237945E-01 -2.72732256288902E-01 column 21 22 23 24 row 21 9.99564876969782E-01 22 5.08723711835451E-02 9.99558779646794E-01 23 -8.54200560222768E-02 -1.16501975660658E-04 9.99999072842228E-01 24 -3.31037168626718E-03 6.15984424526539E-02 1.72516155492404E-02 9.99993317528219E-01 25 -4.20762543525807E-03 7.39387645093973E-04 1.47422255128435E-01 5.57632677931051E-02 column 25 row 25 9.99999984406129E-01 SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 2: 26.70 0.29 21.08 0.28 1.56 8.14 0.52 0.01 0.03 0.25 2.39 6.66 9.12 0.51 3: 0.72 2.10 1.07 4.80 8.82 1.66 1.03 2.66 14.16 9.90 0.21 19.58 0.10 2.80 4: 0.16 6.80 0.51 3.60 1.62 1.90 20.03 0.73 2.82 7.13 9.89 0.14 1.54 2.28 6: 4.52 33.43 11.37 2.00 3.66 3.32 0.22 0.40 0.03 0.26 0.41 0.49 15.69 0.01 7: 0.65 1.11 0.46 1.57 0.75 14.27 0.10 22.16 7.23 0.36 0.41 11.75 2.85 0.01 8: 2.02 1.86 2.15 1.31 5.34 0.93 19.21 3.41 4.84 5.24 6.75 2.00 0.27 4.52 10: 3.78 39.82 3.83 5.08 1.35 4.10 0.01 0.85 0.52 0.05 0.20 1.52 8.42 4.12 11: 2.71 1.74 4.98 0.03 8.05 5.52 4.55 0.38 16.79 0.14 1.07 6.32 0.01 3.15 12: 0.01 0.01 0.01 0.00 2.88 10.67 0.34 34.09 0.24 1.59 10.42 0.27 0.92 11.68 14: 32.02 0.00 5.30 19.72 0.26 0.41 0.04 0.00 0.03 0.00 0.00 15.17 0.95 7.28 15: 0.00 0.36 9.48 2.44 0.39 4.48 11.57 0.80 15.32 2.00 1.17 8.71 2.21 1.39 16: 0.72 0.18 0.03 3.99 21.03 0.10 0.06 0.47 4.18 18.13 14.56 1.78 0.79 3.49 18: 15.86 0.44 27.56 13.90 0.12 0.46 0.02 0.05 0.30 0.01 0.06 2.45 9.61 1.89 19: 2.04 0.01 0.20 6.94 8.55 8.92 0.94 0.06 20.10 1.04 0.24 0.32 2.58 6.79 20: 0.18 0.01 0.36 3.19 9.40 0.00 20.60 1.67 0.19 14.21 10.16 1.45 2.11 1.28 21: 0.72 5.34 1.55 1.35 1.77 16.01 4.37 13.27 0.59 0.68 5.82 9.55 13.00 0.55 22: 0.56 6.24 0.63 1.06 4.37 14.02 0.19 18.07 0.00 0.58 7.71 1.78 9.90 22.94 23: 1.77 0.15 3.64 10.60 2.02 0.18 14.24 0.74 0.66 12.23 7.73 0.02 11.47 0.01 24: 3.46 0.08 0.80 11.69 8.63 0.07 0.08 0.06 5.22 16.04 13.99 3.60 1.97 14.04 25: 1.45 0.05 5.02 6.46 9.43 4.84 1.86 0.10 6.73 10.15 6.82 6.52 6.63 11.30 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 2.00 1.18 0.94 0.91 2.00 1.18 0.97 0.93 2.00 1.19 0.90 1.00 2.00 1.15 0.94 0.98 2.00 1.17 0.98 1.00 0.91 0.91 0.92 0.92 0.92 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corresponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -19.590 2.00 6 A.g 30.39% 2 S -9.897 2.00 1 C 25.02% 2 S -9.897 2.00 3 C 24.93% 2 S -9.897 2.00 2 C 6.93% 2 S -9.897 2.00 6 C 2.16% 1 P:y -0.665 0.67 3 C 1.78% 1 S -3.310 1.00 11 H 1.76% 1 S -3.310 1.00 12 H 1.66% 2 S -9.897 2.00 7 C 1.40% 1 P:x -0.665 0.67 2 C -18.237 2.00 6 B.u 32.02% 2 S -9.897 2.00 6 C 26.70% 2 S -9.897 2.00 1 C 15.86% 2 S -9.897 2.00 7 C 4.52% 2 S -9.897 2.00 2 C 3.78% 2 S -9.897 2.00 3 C 3.46% 1 S -3.310 1.00 15 H 2.71% 1 P:x -0.665 0.67 3 C 2.04% 1 P:x -0.665 0.67 7 C 2.02% 1 P:y -0.665 0.67 2 C 1.77% 1 S -3.310 1.00 14 H 1.45% 1 S -3.310 1.00 16 H -17.332 2.00 7 A.g 32.65% 2 S -9.897 2.00 6 C 32.36% 2 S -9.897 2.00 7 C 5.01% 2 S -9.897 2.00 3 C 4.81% 1 P:x -0.665 0.67 1 C 4.10% 2 S -9.897 2.00 2 C 4.00% 1 S -3.310 1.00 15 H 3.91% 1 S -3.310 1.00 16 H 3.74% 1 S -3.310 1.00 14 H 2.51% 1 P:x -0.665 0.67 6 C 2.15% 1 P:x -0.665 0.67 7 C 1.29% 1 P:x -0.665 0.67 2 C 1.02% 1 P:y -0.665 0.67 1 C -16.909 2.00 7 B.u 39.82% 2 S -9.897 2.00 3 C 33.43% 2 S -9.897 2.00 2 C 6.80% 1 P:y -0.665 0.67 1 C 6.24% 1 S -3.310 1.00 12 H 5.34% 1 S -3.310 1.00 11 H 2.10% 1 P:x -0.665 0.67 1 C 1.86% 1 P:y -0.665 0.67 2 C 1.74% 1 P:x -0.665 0.67 3 C 1.11% 1 P:x -0.665 0.67 2 C -16.088 2.00 8 B.u 27.56% 2 S -9.897 2.00 7 C 21.08% 2 S -9.897 2.00 1 C 11.37% 2 S -9.897 2.00 2 C 9.48% 1 P:x -0.665 0.67 6 C 5.30% 2 S -9.897 2.00 6 C 5.02% 1 S -3.310 1.00 16 H 4.98% 1 P:x -0.665 0.67 3 C 3.83% 2 S -9.897 2.00 3 C 3.64% 1 S -3.310 1.00 14 H 2.15% 1 P:y -0.665 0.67 2 C 1.55% 1 S -3.310 1.00 11 H 1.07% 1 P:x -0.665 0.67 1 C -14.168 2.00 8 A.g 15.75% 2 S -9.897 2.00 7 C 12.89% 2 S -9.897 2.00 2 C 11.43% 1 P:x -0.665 0.67 3 C 10.49% 2 S -9.897 2.00 1 C 10.35% 1 P:x -0.665 0.67 6 C 8.22% 1 P:y -0.665 0.67 1 C 6.51% 2 S -9.897 2.00 6 C 5.54% 1 S -3.310 1.00 14 H 5.22% 1 S -3.310 1.00 11 H 4.96% 1 S -3.310 1.00 16 H 3.10% 1 S -3.310 1.00 15 H 2.48% 1 P:y -0.665 0.67 2 C 1.38% 1 P:x -0.665 0.67 7 C -13.399 2.00 9 A.g 24.68% 2 S -9.897 2.00 3 C 12.91% 1 S -3.310 1.00 12 H 10.52% 1 P:y -0.665 0.67 1 C 7.87% 1 P:x -0.665 0.67 2 C 7.44% 2 S -9.897 2.00 2 C 7.40% 1 P:y -0.665 0.67 2 C 6.25% 1 P:x -0.665 0.67 1 C 5.28% 2 S -9.897 2.00 1 C 4.14% 1 P:y -0.665 0.67 3 C 3.36% 1 S -3.310 1.00 11 H 2.66% 2 S -9.897 2.00 7 C 2.35% 1 P:y -0.665 0.67 6 C 1.87% 1 S -3.310 1.00 16 H 1.14% 1 P:x -0.665 0.67 6 C -12.771 2.00 9 B.u 19.72% 2 S -9.897 2.00 6 C 13.90% 2 S -9.897 2.00 7 C 11.69% 1 S -3.310 1.00 15 H 10.60% 1 S -3.310 1.00 14 H 6.94% 1 P:x -0.665 0.67 7 C 6.46% 1 S -3.310 1.00 16 H 5.08% 2 S -9.897 2.00 3 C 4.80% 1 P:x -0.665 0.67 1 C 3.99% 1 P:y -0.665 0.67 6 C 3.60% 1 P:y -0.665 0.67 1 C 3.19% 1 P:y -0.665 0.67 7 C 2.44% 1 P:x -0.665 0.67 6 C 2.00% 2 S -9.897 2.00 2 C 1.57% 1 P:x -0.665 0.67 2 C 1.35% 1 S -3.310 1.00 11 H 1.31% 1 P:y -0.665 0.67 2 C 1.06% 1 S -3.310 1.00 12 H -12.178 2.00 10 A.g 13.18% 1 P:y -0.665 0.67 2 C 10.96% 1 S -3.310 1.00 11 H 8.43% 1 P:y -0.665 0.67 3 C 8.18% 1 P:x -0.665 0.67 3 C 7.30% 1 P:x -0.665 0.67 1 C 6.99% 2 S -9.897 2.00 6 C 5.78% 2 S -9.897 2.00 2 C 5.57% 2 S -9.897 2.00 1 C 5.46% 2 S -9.897 2.00 7 C 5.25% 1 S -3.310 1.00 15 H 4.45% 1 P:x -0.665 0.67 7 C 4.15% 1 P:x -0.665 0.67 2 C 3.74% 1 S -3.310 1.00 12 H 3.57% 1 S -3.310 1.00 14 H 3.54% 1 S -3.310 1.00 16 H 1.79% 1 P:y -0.665 0.67 6 C 1.12% 1 P:y -0.665 0.67 7 C -10.806 2.00 11 A.g 15.32% 1 P:y -0.665 0.67 7 C 11.93% 1 P:y -0.665 0.67 3 C 10.80% 1 P:y -0.665 0.67 6 C 10.56% 1 S -3.310 1.00 14 H 9.30% 1 P:x -0.665 0.67 2 C 7.65% 1 S -3.310 1.00 15 H 6.57% 1 P:x -0.665 0.67 6 C 6.49% 1 S -3.310 1.00 12 H 4.85% 1 P:x -0.665 0.67 1 C 3.19% 1 S -3.310 1.00 11 H 2.90% 1 P:y -0.665 0.67 1 C 2.54% 2 S -9.897 2.00 6 C 2.48% 1 P:x -0.665 0.67 3 C 2.07% 2 S -9.897 2.00 1 C -10.355 2.00 10 B.u 21.03% 1 P:y -0.665 0.67 6 C 9.43% 1 S -3.310 1.00 16 H 9.40% 1 P:y -0.665 0.67 7 C 8.82% 1 P:x -0.665 0.67 1 C 8.63% 1 S -3.310 1.00 15 H 8.55% 1 P:x -0.665 0.67 7 C 8.05% 1 P:x -0.665 0.67 3 C 5.34% 1 P:y -0.665 0.67 2 C 4.37% 1 S -3.310 1.00 12 H 3.66% 2 S -9.897 2.00 2 C 2.88% 1 P:y -0.665 0.67 3 C 2.02% 1 S -3.310 1.00 14 H 1.77% 1 S -3.310 1.00 11 H 1.62% 1 P:y -0.665 0.67 1 C 1.56% 2 S -9.897 2.00 1 C 1.35% 2 S -9.897 2.00 3 C -9.706 2.00 11 B.u 16.01% 1 S -3.310 1.00 11 H 14.27% 1 P:x -0.665 0.67 2 C 14.02% 1 S -3.310 1.00 12 H 10.67% 1 P:y -0.665 0.67 3 C 8.92% 1 P:x -0.665 0.67 7 C 8.14% 2 S -9.897 2.00 1 C 5.52% 1 P:x -0.665 0.67 3 C 4.84% 1 S -3.310 1.00 16 H 4.48% 1 P:x -0.665 0.67 6 C 4.10% 2 S -9.897 2.00 3 C 3.32% 2 S -9.897 2.00 2 C 1.90% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 1 C -9.292 2.00 12 B.u 20.60% 1 P:y -0.665 0.67 7 C 20.03% 1 P:y -0.665 0.67 1 C 19.21% 1 P:y -0.665 0.67 2 C 14.24% 1 S -3.310 1.00 14 H 11.57% 1 P:x -0.665 0.67 6 C 4.55% 1 P:x -0.665 0.67 3 C 4.37% 1 S -3.310 1.00 11 H 1.86% 1 S -3.310 1.00 16 H 1.03% 1 P:x -0.665 0.67 1 C -9.271 2.00 12 A.g 32.47% 1 P:x -0.665 0.67 7 C 20.57% 1 S -3.310 1.00 16 H 13.78% 1 P:y -0.665 0.67 6 C 7.12% 1 P:x -0.665 0.67 6 C 6.33% 1 P:x -0.665 0.67 2 C 6.05% 1 S -3.310 1.00 15 H 3.84% 1 P:y -0.665 0.67 7 C 3.80% 1 S -3.310 1.00 11 H 1.83% 1 P:x -0.665 0.67 3 C 1.01% 2 S -9.897 2.00 3 C -8.727 2.00 13 B.u 34.09% 1 P:y -0.665 0.67 3 C 22.16% 1 P:x -0.665 0.67 2 C 18.07% 1 S -3.310 1.00 12 H 13.27% 1 S -3.310 1.00 11 H 3.41% 1 P:y -0.665 0.67 2 C 2.66% 1 P:x -0.665 0.67 1 C 1.67% 1 P:y -0.665 0.67 7 C -8.106 2.00 14 B.u 20.10% 1 P:x -0.665 0.67 7 C 16.79% 1 P:x -0.665 0.67 3 C 15.32% 1 P:x -0.665 0.67 6 C 14.16% 1 P:x -0.665 0.67 1 C 7.23% 1 P:x -0.665 0.67 2 C 6.73% 1 S -3.310 1.00 16 H 5.22% 1 S -3.310 1.00 15 H 4.84% 1 P:y -0.665 0.67 2 C 4.18% 1 P:y -0.665 0.67 6 C 2.82% 1 P:y -0.665 0.67 1 C -8.088 2.00 13 A.g 25.33% 1 P:y -0.665 0.67 7 C 18.92% 1 S -3.310 1.00 14 H 10.49% 1 S -3.310 1.00 15 H 8.28% 1 P:y -0.665 0.67 6 C 7.33% 1 P:y -0.665 0.67 3 C 6.21% 1 P:x -0.665 0.67 6 C 5.96% 1 S -3.310 1.00 12 H 4.98% 1 S -3.310 1.00 16 H 3.15% 1 P:x -0.665 0.67 2 C 2.75% 1 P:y -0.665 0.67 2 C 1.86% 1 P:y -0.665 0.67 1 C 1.66% 1 P:x -0.665 0.67 3 C 1.03% 2 S -9.897 2.00 1 C -7.369 2.00 1 A.u 34.73% 1 P:z -0.665 0.67 1 C 26.61% 1 P:z -0.665 0.67 3 C 26.54% 1 P:z -0.665 0.67 2 C 9.62% 1 P:z -0.665 0.67 6 C 2.50% 1 P:z -0.665 0.67 7 C -7.202 2.00 15 B.u 18.13% 1 P:y -0.665 0.67 6 C 16.04% 1 S -3.310 1.00 15 H 14.21% 1 P:y -0.665 0.67 7 C 12.23% 1 S -3.310 1.00 14 H 10.15% 1 S -3.310 1.00 16 H 9.90% 1 P:x -0.665 0.67 1 C 7.13% 1 P:y -0.665 0.67 1 C 5.24% 1 P:y -0.665 0.67 2 C 2.00% 1 P:x -0.665 0.67 6 C 1.59% 1 P:y -0.665 0.67 3 C 1.04% 1 P:x -0.665 0.67 7 C -6.721 2.00 14 A.g 21.80% 1 P:x -0.665 0.67 3 C 20.47% 1 P:x -0.665 0.67 1 C 14.70% 1 P:x -0.665 0.67 2 C 12.49% 1 P:x -0.665 0.67 6 C 10.79% 1 S -3.310 1.00 11 H 5.36% 1 P:x -0.665 0.67 7 C 5.15% 1 P:y -0.665 0.67 6 C 4.81% 1 S -3.310 1.00 16 H 1.76% 1 S -3.310 1.00 15 H -6.585 2.00 15 A.g 22.95% 1 P:y -0.665 0.67 1 C 20.87% 1 P:y -0.665 0.67 2 C 15.13% 1 S -3.310 1.00 12 H 12.83% 1 P:y -0.665 0.67 3 C 7.19% 1 S -3.310 1.00 11 H 6.77% 1 S -3.310 1.00 15 H 5.48% 1 P:y -0.665 0.67 6 C 2.92% 1 P:y -0.665 0.67 7 C 2.40% 1 S -3.310 1.00 14 H 1.01% 1 S -3.310 1.00 16 H -5.934 2.00 1 B.g 37.63% 1 P:z -0.665 0.67 6 C 34.54% 1 P:z -0.665 0.67 1 C 17.98% 1 P:z -0.665 0.67 7 C 5.06% 1 P:z -0.665 0.67 2 C 4.79% 1 P:z -0.665 0.67 3 C -4.654 2.00 2 A.u 41.99% 1 P:z -0.665 0.67 7 C 41.56% 1 P:z -0.665 0.67 6 C 8.37% 1 P:z -0.665 0.67 3 C 8.06% 1 P:z -0.665 0.67 2 C -4.338 2.00 2 B.g 50.88% 1 P:z -0.665 0.67 3 C 49.08% 1 P:z -0.665 0.67 2 C -3.325 2.00 3 B.g 37.94% 1 P:z -0.665 0.67 7 C 30.12% 1 P:z -0.665 0.67 1 C 11.36% 1 P:z -0.665 0.67 2 C 11.11% 1 P:z -0.665 0.67 6 C 9.47% 1 P:z -0.665 0.67 3 C 0.149 0.00 3 A.u 36.78% 1 P:z -0.665 0.67 7 C 30.97% 1 P:z -0.665 0.67 1 C 12.64% 1 P:z -0.665 0.67 2 C 10.96% 1 P:z -0.665 0.67 6 C 8.64% 1 P:z -0.665 0.67 3 C 1.419 0.00 4 A.u 52.61% 1 P:z -0.665 0.67 3 C 47.19% 1 P:z -0.665 0.67 2 C 1.816 0.00 4 B.g 41.07% 1 P:z -0.665 0.67 7 C 40.91% 1 P:z -0.665 0.67 6 C 9.38% 1 P:z -0.665 0.67 3 C 8.61% 1 P:z -0.665 0.67 2 C 3.570 0.00 5 A.u 37.85% 1 P:z -0.665 0.67 6 C 34.11% 1 P:z -0.665 0.67 1 C 18.71% 1 P:z -0.665 0.67 7 C 5.57% 1 P:z -0.665 0.67 2 C 3.77% 1 P:z -0.665 0.67 3 C =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) C 14.72341390 2) C 14.73689432 3) C 14.73768570 4) C 14.72341390 5) C 14.73689432 6) H 1.14697750 7) H 1.14800361 8) H 1.14697750 9) C 14.73613868 10) C 14.75133307 11) H 1.14954534 12) H 1.15324358 13) H 1.14884304 14) C 14.73613868 15) H 1.15324358 16) C 14.75133307 17) H 1.14954534 18) H 1.14884304 19) C 14.73768570 20) H 1.14800361 ======================== No memory problems found ======================== Maximum number of active allocate calls: 919 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 25.32 System= 0.88 Elapsed= 29.13 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.02 1 INIT ................ 0.01 0.03 0.01 0.67 0.08 0.29 1 GEOMET ................ 0.07 0.26 0.28 31.74 0.43 1.48 1 FRAGM ................ 0.08 0.31 0.00 0.33 0.11 0.37 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.01 1 ATDEN ................ 0.02 0.07 0.00 0.11 0.02 0.07 1 MAINSY ................ 0.03 0.13 0.00 0.56 0.05 0.18 1 SYMFIT ................ 0.01 0.05 0.00 0.00 0.01 0.05 1 CORORT ................ 0.00 0.00 0.00 0.11 0.00 0.01 1 SYMORB ................ 0.01 0.05 0.00 0.00 0.02 0.07 1 FITINT ................ 1.97 7.79 0.00 0.33 2.04 7.02 1 CLSMAT ................ 0.01 0.05 0.00 0.00 0.02 0.06 1 ORTHON ................ 0.03 0.13 0.00 0.11 0.04 0.12 1 ETALOW ................ 0.00 0.02 0.00 0.00 0.00 0.01 1 GENPT ................ 1.66 6.54 0.28 32.29 1.97 6.75 1 PTBAS ................ 0.15 0.57 0.00 0.00 0.15 0.51 11 FOCKY ................ 1.33 57.98 0.01 9.69 1.52 57.57 11 FOCKTR ................ 0.00 0.12 0.00 0.00 0.00 0.10 11 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 11 SDIIS ................ 0.00 0.15 0.00 0.22 0.01 0.29 11 EMERGE ................ 0.02 0.69 0.00 0.33 0.02 0.68 1 COREPS ................ 1.30 5.14 0.01 0.78 1.48 5.09 1 TOTEN ................ 4.80 18.97 0.16 18.15 5.22 17.91 1 POPAN ................ 0.00 0.02 0.01 0.78 0.01 0.05 1 DEBYE ................ 0.06 0.23 0.00 0.00 0.06 0.20 1 INPUTE ................ 0.00 0.01 0.00 0.00 0.00 0.01 1 SYMORE ................ 0.00 0.02 0.00 0.00 0.01 0.02 2 METS ................ 0.00 0.02 0.00 0.00 0.00 0.02 1 CETS ................ 0.01 0.02 0.00 0.45 0.01 0.03 1 ELNRGY ................ 0.12 0.47 0.02 2.23 0.15 0.51 1 POPUL ................ 0.02 0.09 0.01 0.67 0.06 0.21 1 QMPOT ................ 0.00 0.02 0.00 0.11 0.01 0.02 1 EXIT PROCEDURE ......... 0.01 0.05 0.00 0.33 0.07 0.24 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Buffered I/O statistics ======================= Memory available: 536870912 Number of records fitting in memory: 129055 Input : 0.3% of 40844 *4k bytes Output: 3.8% of 7623 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 136949 with 0 conflicts ( 0.00%) *************************************************************************************************** (LOGFILE) <02:56:17> ADF 2007.01 RunTime: Oct30-2007 02:56:17 <02:56:17> Hydrogen (SZ) <02:56:18> RunType : CREATE <02:56:18> Net Charge: 0 (Nuclei minus Electrons) <02:56:18> Symmetry : ATOM <02:56:18> >>>> CORORT <02:56:18> >>>> FITINT <02:56:18> >>>> CLSMAT <02:56:18> >>>> ORTHON <02:56:18> >>>> GENPT <02:56:18> Acc.Num.Int.= 10.000 <02:56:18> Block Length= 34 <02:56:18> >>>> PTBAS <02:56:18> >>>> CYCLE <02:56:18> 1 <02:56:18> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:18> SCF converged <02:56:18> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:18> Solutions with partially occupied orbitals may not be <02:56:18> lowest in energy. You might consider lowering the <02:56:18> symmetry in the input and explicitly specifying integer <02:56:18> occupations. In that case always check that you obtain <02:56:18> an aufbau solution. <02:56:18> >>>> COREPS <02:56:18> >>>> POPAN <02:56:18> >>>> DEBYE <02:56:18> NORMAL TERMINATION <02:56:18> END <02:56:19> ADF 2007.01 RunTime: Oct30-2007 02:56:19 <02:56:19> Carbon (SZ) <02:56:19> RunType : CREATE <02:56:19> Net Charge: 0 (Nuclei minus Electrons) <02:56:19> Symmetry : ATOM <02:56:19> >>>> CORORT <02:56:19> >>>> FITINT <02:56:19> >>>> CLSMAT <02:56:19> >>>> ORTHON <02:56:19> >>>> GENPT <02:56:19> Acc.Num.Int.= 10.000 <02:56:20> Block Length= 48 <02:56:20> >>>> PTBAS <02:56:20> >>>> CYCLE <02:56:20> 1 <02:56:20> 2 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:20> SCF converged <02:56:20> 3 ErrMat 0.00000000 MaxEl 0.00000000 <02:56:20> Solutions with partially occupied orbitals may not be <02:56:20> lowest in energy. You might consider lowering the <02:56:20> symmetry in the input and explicitly specifying integer <02:56:20> occupations. In that case always check that you obtain <02:56:20> an aufbau solution. <02:56:20> >>>> COREPS <02:56:20> >>>> POPAN <02:56:20> >>>> DEBYE <02:56:20> NORMAL TERMINATION <02:56:20> END <02:56:20> ADF 2007.01 RunTime: Oct30-2007 02:56:20 <02:56:20> 1,4-divinyl-benzene, SZ, BLYP <02:56:21> RunType : SINGLE POINT <02:56:21> Net Charge: 0 (Nuclei minus Electrons) <02:56:21> Symmetry : C(2H) <02:56:21> >>>> FRAGM <02:56:21> >>>> CORORT <02:56:21> >>>> FITINT <02:56:23> >>>> CLSMAT <02:56:23> >>>> ORTHON <02:56:23> >>>> GENPT <02:56:23> Acc.Num.Int.= 4.000 <02:56:25> Block Length= 128 <02:56:25> >>>> PTBAS <02:56:25> >>>> CYCLE <02:56:26> 1 <02:56:27> 2 ErrMat 0.12986353 MaxEl -0.03469604 <02:56:29> 3 ErrMat 0.07273735 MaxEl 0.01573354 <02:56:30> 4 ErrMat 0.05838854 MaxEl -0.02651593 <02:56:32> 5 ErrMat 0.02967363 MaxEl -0.00642682 <02:56:33> 6 ErrMat 0.00378822 MaxEl 0.00090415 <02:56:35> 7 ErrMat 0.00027062 MaxEl 0.00008331 <02:56:36> 8 ErrMat 0.00010644 MaxEl 0.00003630 <02:56:37> 9 ErrMat 0.00002982 MaxEl -0.00000880 <02:56:40> 10 ErrMat 0.00000225 MaxEl 0.00000066 <02:56:40> SCF converged <02:56:42> 11 ErrMat 0.00000071 MaxEl 0.00000024 <02:56:42> >>>> COREPS <02:56:44> >>>> TOTEN <02:56:49> >>>> POPAN <02:56:49> >>>> DEBYE <02:56:49> >>>> AMETS <02:56:49> Bond Energy LDA -5.63065041 a.u. <02:56:49> Bond Energy LDA -153.21779341 eV <02:56:49> + GGA-X -4.80722179 a.u. <02:56:49> + GGA-X -130.81116073 eV <02:56:49> + GGA-XC -5.16295007 a.u. <02:56:49> + GGA-XC -140.49101970 eV <02:56:49> >>>> POPUL <02:56:49> NORMAL TERMINATION <02:56:49> END cclib-1.1/data/Gaussian/0000775000175000017500000000000012106006317015024 5ustar noelnoel00000000000000cclib-1.1/data/Gaussian/basicGaussian03/0000775000175000017500000000000012106006317017743 5ustar noelnoel00000000000000cclib-1.1/data/Gaussian/basicGaussian03/C_bigbasis.out0000664000175000017500000215354412106006177022543 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=C_bigbasis.gjf Output=C_bigbasis.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-vTlb1V/Gau-32023.inp -scrdir=/scratch/langner/g03-scratch-vTlb1V/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 32024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 6-Sep-2007 ********************************************* ------------------------------------------------------ #p HF/aug-cc-pVQZ pop=full iop(3/33=1,3/36=-1) gfinput ------------------------------------------------------ Warning! SCF SP cutoffs with diffuse functions may be unreliable. Consider SCF=Tight 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=16,6=2,7=10,11=9,16=1,24=10,25=1,30=1,33=1,36=-1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Sep 6 15:33:45 2007, MaxMem= 0 cpu: 0.2 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ------------------- Title card required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. Isotopes and Nuclear Properties: Atom 1 IAtWgt= 12 AtmWgt= 12.0000000 IAtSpn= 0 AtZEff= 0.0000000 AtQMom= 0.0000000 AtGFac= 0.0000000 Leave Link 101 at Thu Sep 6 15:33:45 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry C Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Thu Sep 6 15:33:46 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: Aug-CC-pVQZ (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- AO basis set in the form of general basis input: 1 0 S 9 1.00 0.000000000000 0.3398000000E+05 0.9163454570E-04 0.5089000000E+04 0.7089090129E-03 0.1157000000E+04 0.3718751399E-02 0.3266000000E+03 0.1546710574E-01 0.1061000000E+03 0.5329807549E-01 0.3811000000E+02 0.1480683352E+00 0.1475000000E+02 0.3077621740E+00 0.6035000000E+01 0.4021296445E+00 0.2530000000E+01 0.2185645031E+00 S 9 1.00 0.000000000000 0.3398000000E+05 -0.5571036021E-04 0.5089000000E+04 -0.4427507575E-03 0.1157000000E+04 -0.2301717514E-02 0.3266000000E+03 -0.9746380913E-02 0.1061000000E+03 -0.3375461404E-01 0.3811000000E+02 -0.1001613634E+00 0.1475000000E+02 -0.2262808226E+00 0.6035000000E+01 -0.4148750525E+00 0.2530000000E+01 -0.3460463685E+00 S 1 1.00 0.000000000000 0.7355000000E+00 0.1000000000E+01 S 1 1.00 0.000000000000 0.2905000000E+00 0.1000000000E+01 S 1 1.00 0.000000000000 0.1111000000E+00 0.1000000000E+01 P 3 1.00 0.000000000000 0.3451000000E+02 0.3168785521E-01 0.7915000000E+01 0.2128943073E+00 0.2368000000E+01 0.8395867520E+00 P 1 1.00 0.000000000000 0.8132000000E+00 0.1000000000E+01 P 1 1.00 0.000000000000 0.2890000000E+00 0.1000000000E+01 P 1 1.00 0.000000000000 0.1007000000E+00 0.1000000000E+01 D 1 1.00 0.000000000000 0.1848000000E+01 0.1000000000E+01 D 1 1.00 0.000000000000 0.6490000000E+00 0.1000000000E+01 D 1 1.00 0.000000000000 0.2280000000E+00 0.1000000000E+01 F 1 1.00 0.000000000000 0.1419000000E+01 0.1000000000E+01 F 1 1.00 0.000000000000 0.4850000000E+00 0.1000000000E+01 G 1 1.00 0.000000000000 0.1011000000E+01 0.1000000000E+01 S 1 1.00 0.000000000000 0.4145000000E-01 0.1000000000E+01 P 1 1.00 0.000000000000 0.3218000000E-01 0.1000000000E+01 D 1 1.00 0.000000000000 0.7660000000E-01 0.1000000000E+01 F 1 1.00 0.000000000000 0.1870000000E+00 0.1000000000E+01 G 1 1.00 0.000000000000 0.4240000000E+00 0.1000000000E+01 **** LdAtmC: AtmChg= 6.000000 AtZEff= -3.6000000 NEqShl: 1 2 3 4 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 7 8 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 13 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 17 18 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 23 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 26 27 28 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 32 33 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 36 37 38 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 41 42 43 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 46 47 48 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 NEqBas: 1 2 3 4 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 -6 -6 -6 7 7 -7 7 -7 -7 8 8 -8 -8 8 -8 9 9 9 -9 -9 -9 10 10 -10 10 -10 -10 11 11 -11 -11 11 -11 12 12 12 -12 -12 -12 13 13 -13 13 -13 -13 14 14 -14 -14 14 -14 15 15 15 -15 -15 -15 16 16 -16 16 -16 -16 17 17 -17 -17 17 -17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 -21 -21 21 21 22 22 -22 22 -22 22 23 23 23 -23 -23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 -27 -27 27 27 28 28 -28 28 -28 28 29 29 29 -29 -29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 -33 -33 33 33 34 34 -34 34 -34 34 35 35 35 -35 -35 35 36 36 36 -36 -36 -36 37 37 -37 37 -37 -37 38 38 -38 -38 38 -38 39 39 39 -39 -39 -39 40 40 -40 40 -40 -40 41 41 -41 -41 41 -41 42 42 42 -42 -42 -42 43 43 -43 43 -43 -43 44 44 -44 -44 44 -44 45 45 45 45 45 -45 46 46 46 -46 -46 -46 47 47 -47 47 -47 -47 48 48 -48 -48 48 -48 49 49 49 -49 -49 -49 50 50 -50 50 -50 -50 51 51 -51 -51 51 -51 52 52 52 -52 -52 -52 53 53 -53 53 -53 -53 54 54 -54 -54 54 -54 55 55 55 55 55 -55 56 56 56 56 56 56 57 57 57 -57 -57 57 58 58 58 58 58 58 59 59 59 -59 -59 59 60 60 60 60 60 60 61 61 -61 61 -61 61 62 62 -62 -62 62 62 63 63 -63 63 -63 63 64 64 -64 -64 64 64 65 65 65 65 65 65 66 66 66 -66 -66 66 67 67 67 67 67 67 68 68 -68 68 -68 68 69 69 -69 -69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 -72 -72 -72 73 73 -73 73 -73 -73 74 74 -74 -74 74 -74 75 75 75 75 75 75 76 76 76 76 76 76 77 77 77 77 77 77 78 78 -78 -78 78 78 79 79 -79 79 -79 79 80 80 80 -80 -80 80 81 81 81 -81 -81 -81 82 82 -82 82 -82 -82 83 83 -83 -83 83 -83 84 84 84 -84 -84 -84 85 85 -85 85 -85 -85 86 86 -86 -86 86 -86 87 87 87 -87 -87 -87 88 88 -88 88 -88 -88 89 89 -89 -89 89 -89 90 90 90 90 90 -90 91 91 91 91 91 91 92 92 92 -92 -92 92 93 93 93 93 93 93 94 94 94 -94 -94 94 95 95 95 95 95 95 96 96 -96 96 -96 96 97 97 -97 -97 97 97 98 98 -98 98 -98 98 99 99 -99 -99 99 99 100 100 100 100 100 100 101 101 101 -101 -101 101 102 102 102 102 102 102 103 103 -103 103 -103 103 104 104 -104 -104 104 104 105 105 105 105 105 105 6 7 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 -6 6 6 7 7 -7 7 8 8 8 -8 9 -9 9 9 10 10 -10 10 11 11 11 -11 12 -12 12 12 13 13 -13 13 14 14 14 -14 15 -15 15 15 16 16 -16 16 17 17 17 -17 18 18 18 18 19 19 19 19 20 20 20 20 21 -21 -21 21 22 -22 22 -22 23 23 -23 -23 24 24 24 24 25 25 25 25 26 26 26 26 27 -27 -27 27 28 -28 28 -28 29 29 -29 -29 30 30 30 30 31 31 31 31 32 32 32 32 33 -33 -33 33 34 -34 34 -34 35 35 -35 -35 36 -36 36 36 37 37 -37 37 38 38 38 -38 39 -39 39 39 40 40 -40 40 41 41 41 -41 42 -42 42 42 43 43 -43 43 44 44 44 -44 45 -45 -45 -45 46 -46 46 46 47 47 -47 47 48 48 48 -48 49 -49 49 49 50 50 -50 50 51 51 51 -51 52 -52 52 52 53 53 -53 53 54 54 54 -54 55 -55 -55 -55 56 56 56 56 57 57 -57 -57 58 58 58 58 59 59 -59 -59 60 60 60 60 61 -61 61 -61 62 -62 -62 62 63 -63 63 -63 64 -64 -64 64 65 65 65 65 66 66 -66 -66 67 67 67 67 68 -68 68 -68 69 -69 -69 69 70 70 70 70 71 71 71 71 72 -72 72 72 73 73 -73 73 74 74 74 -74 75 75 75 75 76 76 76 76 77 77 77 77 78 -78 -78 78 79 -79 79 -79 80 80 -80 -80 81 -81 81 81 82 82 -82 82 83 83 83 -83 84 -84 84 84 85 85 -85 85 86 86 86 -86 87 -87 87 87 88 88 -88 88 89 89 89 -89 90 -90 -90 -90 91 91 91 91 92 92 -92 -92 93 93 93 93 94 94 -94 -94 95 95 95 95 96 -96 96 -96 97 -97 -97 97 98 -98 98 -98 99 -99 -99 99 100 100 100 100 101 101 -101 -101 102 102 102 102 103 -103 103 -103 104 -104 -104 104 105 105 105 105 NEqShl: 1 2 3 4 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 7 8 9 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 13 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 17 18 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 23 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 26 27 28 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 32 33 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 36 37 38 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 41 42 43 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 46 47 48 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 NEqBas: 1 2 3 4 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 -6 -6 -6 7 7 -7 7 -7 -7 8 8 -8 -8 8 -8 9 9 9 -9 -9 -9 10 10 -10 10 -10 -10 11 11 -11 -11 11 -11 12 12 12 -12 -12 -12 13 13 -13 13 -13 -13 14 14 -14 -14 14 -14 15 15 15 -15 -15 -15 16 16 -16 16 -16 -16 17 17 -17 -17 17 -17 18 18 18 18 18 18 19 19 -19 19 -19 19 20 20 20 -20 -20 20 21 21 21 21 21 21 22 22 -22 -22 22 22 23 23 23 23 23 23 24 24 -24 24 -24 24 25 25 25 -25 -25 25 26 26 26 26 26 26 27 27 -27 -27 27 27 28 28 28 28 28 28 29 29 -29 29 -29 29 30 30 30 -30 -30 30 31 31 31 31 31 31 32 32 -32 -32 32 32 33 33 -33 -33 33 -33 34 34 34 -34 -34 -34 35 35 -35 35 -35 -35 36 36 -36 -36 36 -36 37 37 37 37 37 -37 38 38 38 -38 -38 -38 39 39 -39 39 -39 -39 40 40 -40 -40 40 -40 41 41 41 -41 -41 -41 42 42 -42 42 -42 -42 43 43 -43 -43 43 -43 44 44 44 44 44 -44 45 45 45 -45 -45 -45 46 46 -46 46 -46 -46 47 47 47 47 47 47 48 48 -48 48 -48 48 49 49 49 -49 -49 49 50 50 50 50 50 50 51 51 -51 -51 51 51 52 52 -52 52 -52 52 53 53 53 -53 -53 53 54 54 54 54 54 54 55 55 -55 -55 55 55 56 56 56 56 56 56 57 57 57 -57 -57 -57 58 58 -58 58 -58 -58 59 59 -59 -59 59 -59 60 60 60 60 60 60 61 61 -61 61 -61 61 62 62 62 -62 -62 62 63 63 63 63 63 63 64 64 -64 -64 64 64 65 65 -65 -65 65 -65 66 66 66 -66 -66 -66 67 67 -67 67 -67 -67 68 68 -68 -68 68 -68 69 69 69 69 69 -69 70 70 70 -70 -70 -70 71 71 -71 71 -71 -71 72 72 72 72 72 72 73 73 -73 73 -73 73 74 74 74 -74 -74 74 75 75 75 75 75 75 76 76 -76 -76 76 76 77 77 -77 77 -77 77 78 78 78 -78 -78 78 79 79 79 79 79 79 80 80 -80 -80 80 80 6 7 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 -6 6 6 7 7 -7 7 8 8 8 -8 9 -9 9 9 10 10 -10 10 11 11 11 -11 12 -12 12 12 13 13 -13 13 14 14 14 -14 15 -15 15 15 16 16 -16 16 17 17 17 -17 18 18 18 18 19 -19 19 -19 20 20 -20 -20 21 21 21 21 22 -22 -22 22 23 23 23 23 24 -24 24 -24 25 25 -25 -25 26 26 26 26 27 -27 -27 27 28 28 28 28 29 -29 29 -29 30 30 -30 -30 31 31 31 31 32 -32 -32 32 33 33 33 -33 34 -34 34 34 35 35 -35 35 36 36 36 -36 37 -37 -37 -37 38 -38 38 38 39 39 -39 39 40 40 40 -40 41 -41 41 41 42 42 -42 42 43 43 43 -43 44 -44 -44 -44 45 -45 45 45 46 46 -46 46 47 47 47 47 48 -48 48 -48 49 49 -49 -49 50 50 50 50 51 -51 -51 51 52 -52 52 -52 53 53 -53 -53 54 54 54 54 55 -55 -55 55 56 56 56 56 57 -57 57 57 58 58 -58 58 59 59 59 -59 60 60 60 60 61 -61 61 -61 62 62 -62 -62 63 63 63 63 64 -64 -64 64 65 65 65 -65 66 -66 66 66 67 67 -67 67 68 68 68 -68 69 -69 -69 -69 70 -70 70 70 71 71 -71 71 72 72 72 72 73 -73 73 -73 74 74 -74 -74 75 75 75 75 76 -76 -76 76 77 -77 77 -77 78 78 -78 -78 79 79 79 79 80 -80 -80 80 There are 20 symmetry adapted basis functions of AG symmetry. 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 18 18 18 18 18 18 18 18 7 21 21 21 21 21 21 21 21 8 23 23 23 23 23 23 23 23 9 26 26 26 26 26 26 26 26 10 28 28 28 28 28 28 28 28 11 31 31 31 31 31 31 31 31 12 47 47 47 47 47 47 47 47 13 50 50 50 50 50 50 50 50 14 54 54 54 54 54 54 54 54 15 56 56 56 56 56 56 56 56 16 60 60 60 60 60 60 60 60 17 63 63 63 63 63 63 63 63 18 72 72 72 72 72 72 72 72 19 75 75 75 75 75 75 75 75 20 79 79 79 79 79 79 79 79 There are 8 symmetry adapted basis functions of B1G symmetry. 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 23 32 32 32 32 32 32 32 32 24 51 51 51 51 51 51 51 51 25 55 55 55 55 55 55 55 55 26 64 64 64 64 64 64 64 64 27 76 76 76 76 76 76 76 76 28 80 80 80 80 80 80 80 80 There are 8 symmetry adapted basis functions of B2G symmetry. 29 19 19 19 19 19 19 19 19 30 24 24 24 24 24 24 24 24 31 29 29 29 29 29 29 29 29 32 48 48 48 48 48 48 48 48 33 52 52 52 52 52 52 52 52 34 61 61 61 61 61 61 61 61 35 73 73 73 73 73 73 73 73 36 77 77 77 77 77 77 77 77 There are 8 symmetry adapted basis functions of B3G symmetry. 37 20 20 20 20 20 20 20 20 38 25 25 25 25 25 25 25 25 39 30 30 30 30 30 30 30 30 40 49 49 49 49 49 49 49 49 41 53 53 53 53 53 53 53 53 42 62 62 62 62 62 62 62 62 43 74 74 74 74 74 74 74 74 44 78 78 78 78 78 78 78 78 There are 3 symmetry adapted basis functions of AU symmetry. 45 37 37 37 37 37 37 37 37 46 44 44 44 44 44 44 44 44 47 69 69 69 69 69 69 69 69 There are 11 symmetry adapted basis functions of B1U symmetry. 48 8 8 8 8 8 8 8 8 49 11 11 11 11 11 11 11 11 50 14 14 14 14 14 14 14 14 51 17 17 17 17 17 17 17 17 52 33 33 33 33 33 33 33 33 53 36 36 36 36 36 36 36 36 54 40 40 40 40 40 40 40 40 55 43 43 43 43 43 43 43 43 56 59 59 59 59 59 59 59 59 57 65 65 65 65 65 65 65 65 58 68 68 68 68 68 68 68 68 There are 11 symmetry adapted basis functions of B2U symmetry. 59 7 7 7 7 7 7 7 7 60 10 10 10 10 10 10 10 10 61 13 13 13 13 13 13 13 13 62 16 16 16 16 16 16 16 16 63 35 35 35 35 35 35 35 35 64 39 39 39 39 39 39 39 39 65 42 42 42 42 42 42 42 42 66 46 46 46 46 46 46 46 46 67 58 58 58 58 58 58 58 58 68 67 67 67 67 67 67 67 67 69 71 71 71 71 71 71 71 71 There are 11 symmetry adapted basis functions of B3U symmetry. 70 6 6 6 6 6 6 6 6 71 9 9 9 9 9 9 9 9 72 12 12 12 12 12 12 12 12 73 15 15 15 15 15 15 15 15 74 34 34 34 34 34 34 34 34 75 38 38 38 38 38 38 38 38 76 41 41 41 41 41 41 41 41 77 45 45 45 45 45 45 45 45 78 57 57 57 57 57 57 57 57 79 66 66 66 66 66 66 66 66 80 70 70 70 70 70 70 70 70 Order= 1 4 3 2 5 8 7 6 Reordered character table: 1 2 3 4 5 1 1 1 1 1 1 2 1 -1 -1 1 1 3 1 -1 1 -1 1 4 1 1 -1 -1 1 5 1 1 1 1 -1 6 1 -1 -1 1 -1 7 1 -1 1 -1 -1 8 1 1 -1 -1 -1 6 7 8 1 1 1 1 2 -1 -1 1 3 -1 1 -1 4 1 -1 -1 5 -1 -1 -1 6 1 1 -1 7 1 -1 1 8 -1 1 1 Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 127 primitive gaussians, 105 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00E+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Sep 6 15:33:46 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 80 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000E-12 PRISM was handed 6244015 working-precision words and 210 shell-pairs *** Overlap *** 1 2 3 4 5 1 0.100000E+01 2 -0.990409E+00 0.100000E+01 3 0.474885E+00 -0.547572E+00 0.100000E+01 4 0.269692E+00 -0.317594E+00 0.855304E+00 0.100000E+01 5 0.139145E+00 -0.165443E+00 0.554945E+00 0.846252E+00 0.100000E+01 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 7 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 9 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 11 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 13 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 14 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 17 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 18 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 19 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 21 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 22 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 23 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 24 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 26 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 27 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 28 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 29 0.000000E+00 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80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 71 72 73 74 75 71 0.100000E+01 72 0.000000E+00 0.100000E+01 73 0.000000E+00 0.000000E+00 0.100000E+01 74 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 77 78 79 80 76 0.100000E+01 77 0.000000E+00 0.100000E+01 78 0.000000E+00 0.000000E+00 0.100000E+01 79 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 *** Kinetic Energy *** 1 2 3 4 5 1 0.162485E+02 2 -0.134494E+02 0.114455E+02 3 0.907673E+00 -0.102085E+01 0.110325E+01 4 0.220555E+00 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0.742151E+00 0.000000E+00 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.742151E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 46 47 48 49 50 46 0.218250E+01 47 0.000000E+00 0.556050E+01 48 0.000000E+00 0.000000E+00 0.556050E+01 49 0.000000E+00 0.000000E+00 0.000000E+00 0.556050E+01 50 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.556050E+01 51 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 54 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 55 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 56 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 57 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 58 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 61 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 62 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 63 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 64 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 65 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 67 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 71 0.742151E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.198591E+01 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.198591E+01 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.198591E+01 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.198591E+01 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 51 52 53 54 55 51 0.556050E+01 52 0.000000E+00 0.556050E+01 53 0.000000E+00 0.000000E+00 0.556050E+01 54 0.000000E+00 0.000000E+00 0.000000E+00 0.556050E+01 55 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.556050E+01 56 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 57 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 58 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 61 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 62 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 63 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 64 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 65 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 67 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.198591E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.198591E+01 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.198591E+01 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.198591E+01 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.198591E+01 56 57 58 59 60 56 0.621750E-01 57 0.000000E+00 0.804500E-01 58 0.000000E+00 0.000000E+00 0.804500E-01 59 0.000000E+00 0.000000E+00 0.000000E+00 0.804500E-01 60 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.268100E+00 61 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 62 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 63 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 64 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 65 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 67 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 61 62 63 64 65 61 0.268100E+00 62 0.000000E+00 0.268100E+00 63 0.000000E+00 0.000000E+00 0.268100E+00 64 0.000000E+00 0.000000E+00 0.000000E+00 0.268100E+00 65 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.841500E+00 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 67 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 66 67 68 69 70 66 0.841500E+00 67 0.000000E+00 0.841500E+00 68 0.000000E+00 0.000000E+00 0.841500E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.841500E+00 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.841500E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 71 72 73 74 75 71 0.841500E+00 72 0.000000E+00 0.233200E+01 73 0.000000E+00 0.000000E+00 0.233200E+01 74 0.000000E+00 0.000000E+00 0.000000E+00 0.233200E+01 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.233200E+01 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 77 78 79 80 76 0.233200E+01 77 0.000000E+00 0.233200E+01 78 0.000000E+00 0.000000E+00 0.233200E+01 79 0.000000E+00 0.000000E+00 0.000000E+00 0.233200E+01 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.233200E+01 Entering OneElI... Calculate potential energy integrals NBasis = 80 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000E-12 PRISM was handed 6244057 working-precision words and 210 shell-pairs ***** Potential Energy ***** 1 2 3 4 5 1 0.341974E+02 2 -0.310865E+02 0.286993E+02 3 0.900135E+01 -0.929603E+01 0.821131E+01 4 0.480632E+01 -0.503988E+01 0.586544E+01 0.516053E+01 5 0.241065E+01 -0.254558E+01 0.345697E+01 0.363080E+01 0.319138E+01 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 7 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 9 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 11 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 13 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 14 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 17 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 18 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 19 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 21 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 22 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 23 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 24 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 26 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 27 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 28 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 29 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 30 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 31 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 32 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 33 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 34 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 35 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 36 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 37 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 38 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 39 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 40 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 41 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 42 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 43 0.000000E+00 0.000000E+00 0.000000E+00 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0.000000E+00 -0.201399E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -0.201399E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 77 78 79 80 76 -0.201399E+00 77 0.000000E+00 -0.201399E+00 78 0.000000E+00 0.000000E+00 -0.201399E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 -0.201399E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -0.201399E+00 SVDSVc IR=1 SVDSVc V= 2.71E+01 1.76E+01 1.76E+01 1.43E+01 1.28E+01 1.28E+01 1.28E+01 9.52E+00 9.52E+00 5.29E+00 SVDSVc V= 3.79E+00 3.79E+00 3.17E+00 3.17E+00 3.17E+00 1.12E+00 1.12E+00 1.07E+00 1.54E-01 3.43E-02 SVDSVc IR=2 SVDSVc V= 1.76E+01 1.28E+01 1.28E+01 9.52E+00 3.79E+00 3.17E+00 3.17E+00 1.12E+00 SVDSVc IR=3 SVDSVc V= 1.76E+01 1.28E+01 1.28E+01 9.52E+00 3.79E+00 3.17E+00 3.17E+00 1.12E+00 SVDSVc IR=4 SVDSVc V= 1.76E+01 1.28E+01 1.28E+01 9.52E+00 3.79E+00 3.17E+00 3.17E+00 1.12E+00 SVDSVc IR=5 SVDSVc V= 1.51E+01 6.92E+00 2.00E+00 SVDSVc IR=6 SVDSVc V= 2.10E+01 1.51E+01 1.51E+01 1.14E+01 6.92E+00 6.92E+00 5.19E+00 2.00E+00 2.00E+00 1.91E+00 SVDSVc V= 5.04E-01 SVDSVc IR=7 SVDSVc V= 2.10E+01 1.51E+01 1.51E+01 1.14E+01 6.92E+00 6.92E+00 5.19E+00 2.00E+00 2.00E+00 1.91E+00 SVDSVc V= 5.04E-01 SVDSVc IR=8 SVDSVc V= 2.10E+01 1.51E+01 1.51E+01 1.14E+01 6.92E+00 6.92E+00 5.19E+00 2.00E+00 2.00E+00 1.91E+00 SVDSVc V= 5.04E-01 TstOVc: Largest diagonal error= 2.76E-14 IB=1 I= 20. TstOVc: Largest same sym error= 1.72E-14 IB=1 I= 20 J= 18. TstOVc: Largest diff sym error= 0.00E+00 IB=0 JB=0 I= 0 J= 0. Orthogonalized basis functions: 1 2 3 4 5 1-0.178215E+00 0.000000E+00 0.000000E+00-0.423248E+00 0.000000E+00 2 0.190006E+00 0.000000E+00 0.000000E+00 0.414869E+00 0.000000E+00 3-0.253096E+00 0.000000E+00 0.000000E+00-0.556470E-01 0.000000E+00 4-0.263705E+00 0.000000E+00 0.000000E+00 0.151024E+00 0.000000E+00 5-0.241575E+00 0.000000E+00 0.000000E+00 0.290724E+00 0.000000E+00 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 7 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 9 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 11 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 13 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 14 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 17 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 18 0.000000E+00 0.000000E+00 0.279303E+00 0.000000E+00 0.000000E+00 19 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 21 0.000000E+00 0.279303E+00 0.000000E+00 0.000000E+00 0.000000E+00 22 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 23 0.000000E+00 0.000000E+00 0.393755E+00 0.000000E+00 0.000000E+00 24 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 26 0.000000E+00 0.393755E+00 0.000000E+00 0.000000E+00 0.000000E+00 27 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 28 0.000000E+00 0.000000E+00 0.388927E+00 0.000000E+00 0.000000E+00 29 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 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0.000000E+00 34 0.252082E+00-0.258399E+00 0.000000E+00 0.749300E+00-0.304840E+00 35 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 36 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 37 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 38 0.258399E+00 0.252082E+00 0.000000E+00 0.304840E+00 0.749300E+00 39 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 40 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 41 0.344507E+00-0.353139E+00 0.000000E+00-0.221013E-01 0.899155E-02 42 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 43 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 44 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 45 0.353139E+00 0.344507E+00 0.000000E+00-0.899155E-02-0.221013E-01 46 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 47 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 48 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 49 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 50 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 51 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 54 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 55 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 56 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 57 0.000000E+00 0.000000E+00-0.466058E+00 0.000000E+00 0.000000E+00 58 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 61 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 62 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 63 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 64 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 65 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 66 0.276636E+00-0.283568E+00 0.000000E+00-0.655270E+00 0.266586E+00 67 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 70 0.283568E+00 0.276636E+00 0.000000E+00-0.266586E+00-0.655270E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 77 78 79 80 1 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 3 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 4 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 6-0.755159E+00 0.000000E+00 0.000000E+00 0.866488E+00 0.764602E+00 7 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 8 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 9 0.139877E+00 0.000000E+00 0.000000E+00-0.115905E+01-0.193551E+01 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 11 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 12 0.656406E+00 0.000000E+00 0.000000E+00 0.707403E-01 0.257140E+01 13 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 14 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 15 0.104745E+00 0.000000E+00 0.000000E+00 0.112201E+01-0.203589E+01 16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 17 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 18 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 19 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 20 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 21 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 22 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 23 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 24 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 25 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 26 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 27 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 28 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 29 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 30 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 31 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 32 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 33 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 34 0.000000E+00-0.819759E-01 0.863421E+00 0.000000E+00 0.000000E+00 35 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 36 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 37 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 38 0.000000E+00 0.863421E+00 0.819759E-01 0.000000E+00 0.000000E+00 39 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 40 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 41 0.000000E+00 0.139020E+00-0.146425E+01 0.000000E+00 0.000000E+00 42 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 43 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 44 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 45 0.000000E+00-0.146425E+01-0.139020E+00 0.000000E+00 0.000000E+00 46 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 47 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 48 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 49 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 50 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 51 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 52 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 53 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 54 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 55 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 56 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 57-0.713287E+00 0.000000E+00 0.000000E+00-0.914780E+00 0.878329E+00 58 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 59 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 60 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 61 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 62 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 63 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 64 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 65 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 66 0.000000E+00-0.984282E-01 0.103671E+01 0.000000E+00 0.000000E+00 67 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 69 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 70 0.000000E+00 0.103671E+01 0.984282E-01 0.000000E+00 0.000000E+00 71 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 72 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 73 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 74 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 75 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 76 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 77 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 78 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 79 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 80 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 NBasis= 80 RedAO= T NBF= 20 8 8 8 3 11 11 11 NBsUse= 80 1.00E-06 NBFU= 20 8 8 8 3 11 11 11 Leave Link 302 at Thu Sep 6 15:33:46 2007, MaxMem= 6291456 cpu: 0.4 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 1 0.778187E+01 2-0.588590E+01 3 0.566040E+00 4 0.282013E+00 5 0.137150E+00 6 0.000000E+00 7 0.000000E+00 8 0.000000E+00 9 0.000000E+00 10 0.000000E+00 11 0.000000E+00 12 0.000000E+00 13 0.000000E+00 14 0.000000E+00 15 0.000000E+00 16 0.000000E+00 17 0.000000E+00 18 0.000000E+00 19 0.000000E+00 20 0.000000E+00 21 0.000000E+00 22 0.000000E+00 23 0.000000E+00 24 0.000000E+00 25 0.000000E+00 26 0.000000E+00 27 0.000000E+00 28 0.000000E+00 29 0.000000E+00 30 0.000000E+00 31 0.000000E+00 32 0.000000E+00 33 0.000000E+00 34 0.000000E+00 35 0.000000E+00 36 0.000000E+00 37 0.000000E+00 38 0.000000E+00 39 0.000000E+00 40 0.000000E+00 41 0.000000E+00 42 0.000000E+00 43 0.000000E+00 44 0.000000E+00 45 0.000000E+00 46 0.000000E+00 47 0.000000E+00 48 0.000000E+00 49 0.000000E+00 50 0.000000E+00 51 0.000000E+00 52 0.000000E+00 53 0.000000E+00 54 0.000000E+00 55 0.000000E+00 56 0.654717E-01 57 0.000000E+00 58 0.000000E+00 59 0.000000E+00 60 0.000000E+00 61 0.000000E+00 62 0.000000E+00 63 0.000000E+00 64 0.000000E+00 65 0.000000E+00 66 0.000000E+00 67 0.000000E+00 68 0.000000E+00 69 0.000000E+00 70 0.000000E+00 71 0.000000E+00 72 0.000000E+00 73 0.000000E+00 74 0.000000E+00 75 0.000000E+00 76 0.000000E+00 77 0.000000E+00 78 0.000000E+00 79 0.000000E+00 80 0.000000E+00 Leave Link 303 at Thu Sep 6 15:33:46 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 3.22E-02 ExpMax= 3.40E+04 ExpMxC= 3.27E+02 IAcc=3 IRadAn= 5 AccDes= 0.00E+00 HarFok: IExCor= 205 AccDes= 0.00E+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -37.5392784542205 Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Thu Sep 6 15:33:47 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-04 within 128 cycles. Requested convergence on MAX density matrix=1.00E-02. Requested convergence on energy=1.00E-02. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 54526 IEndB= 54526 NGot= 6291456 MDV= 6264701 LenX= 6264701 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 4 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -37.5979248418074 DIIS: error= 4.44E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -37.5979248418074 IErMin= 1 ErrMin= 4.44E-02 ErrMax= 4.44E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 5.56E-01 WtEn= 4.44E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.29E-03 MaxDP=7.05E-02 OVMax= 1.83E-02 Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.31E-03 CP: 1.05E+00 E= -37.6044209282767 Delta-E= -0.006496086469 Rises=F Damp=F DIIS: error= 2.97E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -37.6044209282767 IErMin= 2 ErrMin= 2.97E-03 ErrMax= 2.97E-03 EMaxC= 1.00E-01 BMatC= 1.80E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.70E-01 WtEn= 2.97E-02 Coeff-Com: -0.551E-01 0.106E+01 Coeff-En: 0.000E+00 0.100E+01 Coeff: -0.534E-01 0.105E+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.07E-04 MaxDP=3.38E-03 DE=-6.50E-03 OVMax= 4.53E-03 Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.22E-04 CP: 1.05E+00 1.06E+00 E= -37.6045376641436 Delta-E= -0.000116735867 Rises=F Damp=F DIIS: error= 4.31E-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -37.6045376641436 IErMin= 3 ErrMin= 4.31E-04 ErrMax= 4.31E-04 EMaxC= 1.00E-01 BMatC= 2.78E-06 BMatP= 1.80E-04 IDIUse=3 WtCom= 9.96E-01 WtEn= 4.31E-03 Coeff-Com: 0.598E-02-0.173E+00 0.117E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.596E-02-0.172E+00 0.117E+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=2.41E-05 MaxDP=6.94E-04 DE=-1.17E-04 OVMax= 1.08E-03 Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -37.6045376641 A.U. after 3 cycles Convg = 0.2415E-04 -V/T = 2.0000 S**2 = 0.0000 KE= 3.760349044287E+01 PE=-8.791383364749E+01 EE= 1.270580554048E+01 Leave Link 502 at Thu Sep 6 15:33:59 2007, MaxMem= 6291456 cpu: 12.2 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (?A) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?B) (?B) (A2U) (?B) (?B) (?B) (?A) (?C) (?B) (?C) (?C) (?A) (?B) (?B) (?B) (?C) (?A) (?A) (?C) (?C) (?C) (?A) (?C) (?C) (?A) (?A) (?D) (?D) (?D) (?A) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (?B) (?B) (?B) (?D) (?A) (?D) (?D) (?D) (?A) (?D) (?D) (?A) (?A) (?D) (?D) (?D) (?A) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. 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0.00000 0.00000 0.00000 0.00000 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 20G-2 0.00000 77 20G+3 0.00000 0.00000 78 20G-3 0.00000 0.00000 0.00000 79 20G+4 0.00000 0.00000 0.00000 0.00000 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.98655 2 2S -0.02989 3 3S 0.43669 4 4S 1.12751 5 5S 0.47522 6 6PX 0.17548 7 6PY 0.00000 8 6PZ 0.00000 9 7PX 0.55137 10 7PY 0.00000 11 7PZ 0.00000 12 8PX 0.82866 13 8PY 0.00000 14 8PZ 0.00000 15 9PX 0.42583 16 9PY 0.00000 17 9PZ 0.00000 18 10D 0 0.00000 19 10D+1 0.00000 20 10D-1 0.00000 21 10D+2 0.00001 22 10D-2 0.00000 23 11D 0 0.00000 24 11D+1 0.00000 25 11D-1 0.00000 26 11D+2 -0.00001 27 11D-2 0.00000 28 12D 0 0.00005 29 12D+1 0.00000 30 12D-1 0.00000 31 12D+2 0.00014 32 12D-2 0.00000 33 13F 0 0.00000 34 13F+1 0.00003 35 13F-1 0.00000 36 13F+2 0.00000 37 13F-2 0.00000 38 13F+3 0.00005 39 13F-3 0.00000 40 14F 0 0.00000 41 14F+1 0.00011 42 14F-1 0.00000 43 14F+2 0.00000 44 14F-2 0.00000 45 14F+3 0.00019 46 14F-3 0.00000 47 15G 0 0.00000 48 15G+1 0.00000 49 15G-1 0.00000 50 15G+2 0.00000 51 15G-2 0.00000 52 15G+3 0.00000 53 15G-3 0.00000 54 15G+4 0.00000 55 15G-4 0.00000 56 16S 0.00363 57 17PX 0.01806 58 17PY 0.00000 59 17PZ 0.00000 60 18D 0 0.00002 61 18D+1 0.00000 62 18D-1 0.00000 63 18D+2 0.00006 64 18D-2 0.00000 65 19F 0 0.00000 66 19F+1 0.00008 67 19F-1 0.00000 68 19F+2 0.00000 69 19F-2 0.00000 70 19F+3 0.00013 71 19F-3 0.00000 72 20G 0 0.00000 73 20G+1 0.00000 74 20G-1 0.00000 75 20G+2 0.00000 76 20G-2 0.00000 77 20G+3 0.00000 78 20G-3 0.00000 79 20G+4 0.00000 80 20G-4 0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Mulliken atomic charges: 1 1 C 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges= 0.00000 N-N= 0.000000000000E+00 E-N=-8.791467178035E+01 KE= 3.760349044287E+01 Symmetry AG KE= 3.523607535765E+01 Symmetry B1G KE= 0.000000000000E+00 Symmetry B2G KE= 0.000000000000E+00 Symmetry B3G KE= 0.000000000000E+00 Symmetry AU KE= 0.000000000000E+00 Symmetry B1U KE= 0.000000000000E+00 Symmetry B2U KE= 0.000000000000E+00 Symmetry B3U KE= 2.367415085224E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.36535 16.05616 2 O -0.72565 1.56188 3 O -0.35861 1.18371 4 V 0.01877 0.50819 5 V 0.01877 0.50819 6 V 0.08341 0.18117 7 V 0.08989 0.13930 8 V 0.10820 0.44849 9 V 0.10820 0.44849 10 (T2G)--V 0.23236 0.25188 11 V 0.23236 0.25188 12 (T2G)--V 0.24162 0.25224 13 (T2G)--V 0.24162 0.25224 14 V 0.24539 0.25206 15 V 0.44525 0.85530 16 V 0.46392 1.07803 17 V 0.46392 1.07803 18 V 0.50320 1.05155 19 V 0.74412 0.78857 20 V 0.74412 0.78857 21 (A2U)--V 0.76223 0.78836 22 V 0.76223 0.78836 23 V 0.77353 0.78788 24 V 0.77353 0.78788 25 V 0.77561 0.93484 26 V 0.77561 0.93484 27 V 0.77739 0.78754 28 V 0.79109 0.93804 29 V 0.79109 0.93804 30 V 0.79837 0.93911 31 V 1.59132 3.01172 32 V 1.59132 3.01172 33 V 1.60843 2.91379 34 V 2.08995 2.20598 35 V 2.08995 2.20598 36 V 2.10747 4.77826 37 V 2.11828 2.20583 38 V 2.11828 2.20583 39 V 2.13856 2.20538 40 V 2.13856 2.20538 41 V 2.15075 2.20496 42 V 2.15075 2.20496 43 V 2.15482 2.20484 44 V 2.19716 2.83019 45 V 2.19716 2.83019 46 V 2.23138 2.83094 47 V 2.23138 2.83094 48 V 2.24463 2.83747 49 V 2.24510 2.50354 50 V 2.24510 2.50354 51 V 2.28305 2.50355 52 (A2U)--V 2.28305 2.50355 53 V 2.30656 2.50306 54 V 2.30656 2.50306 55 V 2.31456 2.50270 56 V 5.76687 10.82241 57 V 5.76687 10.82241 58 V 5.81396 10.77621 59 V 5.87376 6.44648 60 V 5.87376 6.44648 61 V 5.92102 6.44664 62 V 5.92102 6.44664 63 V 5.95468 6.44652 64 V 5.95468 6.44652 65 V 5.97485 6.44630 66 V 5.97485 6.44630 67 V 5.98157 6.44620 68 V 6.32784 8.37412 69 V 6.32784 8.37412 70 V 6.38259 8.37045 71 V 6.38259 8.37045 72 V 6.40115 8.36893 73 V 6.41795 7.56289 74 V 6.41795 7.56289 75 V 6.47286 7.56309 76 (A2U)--V 6.47286 7.56309 77 V 6.50647 7.56500 78 V 6.50647 7.56500 79 V 6.51784 7.56624 80 (A1G)--V 20.42227 50.54812 Total kinetic energy from orbitals= 3.760349044287E+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Sep 6 15:34:00 2007, MaxMem= 6291456 cpu: 0.4 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) Test job not archived. 1\1\GINC-PUFFIN\SP\RHF\Aug-CC-pVQZ\C1\LANGNER\06-Sep-2007\0\\#P HF/AUG -CC-PVQZ POP=FULL IOP(3/33=1,3/36=-1) GFINPUT\\Title card required\\0, 1\C,0,0.,0.,0.\\Version=x86-Linux-G03RevB.03\HF=-37.6045377\RMSD=2.415 e-05\PG=OH [O(C1)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 14.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Sep 6 15:34:00 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_sp_basis_b.gjf0000664000175000017500000000233412106006177023400 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p rb3lyp/sto-3g gfprint Notitle 0 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian03/CO_TD_delta.log0000664000175000017500000021676212106006177022531 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g03 Input=deltasym.gjf Output=deltasym.log Initial command: /home/no228/Tools/g03/l1.exe /home/no228/tmp/g03/Gau-20942.inp -scrdir=/home/no228/tmp/g03/ Entering Link 1 = /home/no228/Tools/g03/l1.exe PID= 20943. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 2-Jun-2006 ********************************************* -------------------------------------------------------------- #p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc) -------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-13/1,2,8,3; 4//1; 5/5=2,8=3,13=1,32=2,38=5,85=-1/2,8; 8/6=1,10=2/1; 9/41=12,42=1,48=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri Jun 2 11:18:17 2006, MaxMem= 0 cpu: 0.1 (Enter /home/no228/Tools/g03/l101.exe) ------- co pbe0 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. -0.64308 O 0 0. 0. 0.48231 Isotopes and Nuclear Properties: Atom 1 2 IAtWgt= 12 16 AtmWgt= 12.0000000 15.9949146 IAtSpn= 0 0 AtZEff= 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 Leave Link 101 at Fri Jun 2 11:18:17 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643075 2 8 0 0.000000 0.000000 0.482306 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643075 2 8 0 0.000000 0.000000 0.482306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.2014781 58.2014781 Leave Link 202 at Fri Jun 2 11:18:17 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 72 primitive gaussians, 46 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.5705836498 Hartrees. IExCor=1009 DFT=T Ex=PBE+HF Corr=PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Jun 2 11:18:18 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T NBF= 22 2 10 10 NBsUse= 44 1.00D-06 NBFU= 22 2 10 10 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 126 NPtTot= 16092 NUsed= 16664 NTot= 16680 NSgBfM= 46 46 46 46. Leave Link 302 at Fri Jun 2 11:18:18 2006, MaxMem= 6291456 cpu: 0.2 (Enter /home/no228/Tools/g03/l308.exe) Leave Link 308 at Fri Jun 2 11:18:18 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 2 11:18:18 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l401.exe) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -113.241631424238 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Jun 2 11:18:18 2006, MaxMem= 6291456 cpu: 0.1 (Enter /home/no228/Tools/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 16663 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 1106799. IEnd= 41157 IEndB= 41157 NGot= 6291456 MDV= 5684267 LenX= 5684267 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -113.197019377098 DIIS: error= 2.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.197019377098 IErMin= 1 ErrMin= 2.77D-02 ErrMax= 2.77D-02 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 3.57D-02 IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.387 Goal= None Shift= 0.000 GapD= 0.387 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.24D-03 MaxDP=6.91D-02 OVMax= 1.08D-01 Cycle 2 Pass 1 IDiag 1: E= -113.200466873884 Delta-E= -0.003447496786 Rises=F Damp=T DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.200466873884 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 3.57D-02 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: 0.213D+00 0.787D+00 Coeff-En: 0.415D+00 0.585D+00 Coeff: 0.245D+00 0.755D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=4.08D-02 DE=-3.45D-03 OVMax= 9.15D-02 Cycle 3 Pass 1 IDiag 1: E= -113.214032888711 Delta-E= -0.013566014827 Rises=F Damp=F DIIS: error= 1.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.214032888711 IErMin= 3 ErrMin= 1.30D-02 ErrMax= 1.30D-02 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 5.83D-03 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 Coeff-Com: -0.209D-01 0.435D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.182D-01 0.378D+00 0.640D+00 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=1.94D-02 DE=-1.36D-02 OVMax= 2.41D-02 Cycle 4 Pass 1 IDiag 1: E= -113.216881404100 Delta-E= -0.002848515389 Rises=F Damp=F DIIS: error= 3.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.216881404100 IErMin= 4 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.62D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: 0.829D-02-0.501D-02 0.214D+00 0.783D+00 Coeff-En: 0.000D+00 0.000D+00 0.634D-01 0.937D+00 Coeff: 0.798D-02-0.482D-02 0.208D+00 0.788D+00 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=3.78D-03 DE=-2.85D-03 OVMax= 5.45D-03 Cycle 5 Pass 1 IDiag 1: E= -113.217133302800 Delta-E= -0.000251898700 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.217133302800 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.161D-02-0.628D-02 0.324D-01 0.159D+00 0.813D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.161D-02-0.627D-02 0.323D-01 0.159D+00 0.813D+00 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=9.40D-06 MaxDP=1.22D-04 DE=-2.52D-04 OVMax= 1.16D-04 Cycle 6 Pass 1 IDiag 1: E= -113.217133505513 Delta-E= -0.000000202713 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.217133505513 IErMin= 6 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03-0.750D-03 0.893D-03 0.558D-02 0.214D-01 0.973D+00 Coeff: 0.284D-03-0.750D-03 0.893D-03 0.558D-02 0.214D-01 0.973D+00 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=9.32D-06 DE=-2.03D-07 OVMax= 2.16D-05 Cycle 7 Pass 1 IDiag 1: E= -113.217133508555 Delta-E= -0.000000003042 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.217133508555 IErMin= 7 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 9.51D-11 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.583D-04-0.339D-03-0.141D-02-0.119D-01 0.502D-01 Coeff-Com: 0.963D+00 Coeff: -0.212D-04 0.583D-04-0.339D-03-0.141D-02-0.119D-01 0.502D-01 Coeff: 0.963D+00 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.48D-06 DE=-3.04D-09 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: E= -113.217133508618 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.217133508618 IErMin= 8 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 9.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.334D-05-0.377D-05-0.711D-07 0.318D-03-0.408D-02 Coeff-Com: -0.568D-01 0.106D+01 Coeff: -0.160D-05 0.334D-05-0.377D-05-0.711D-07 0.318D-03-0.408D-02 Coeff: -0.568D-01 0.106D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.67D-07 DE=-6.34D-11 OVMax= 2.04D-07 Cycle 9 Pass 1 IDiag 1: E= -113.217133508619 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.67D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.217133508619 IErMin= 9 ErrMin= 2.67D-09 ErrMax= 2.67D-09 EMaxC= 1.00D-01 BMatC= 2.84D-16 BMatP= 6.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-07-0.102D-06 0.123D-06 0.145D-05 0.251D-04-0.129D-03 Coeff-Com: -0.479D-03 0.202D-02 0.999D+00 Coeff: 0.612D-07-0.102D-06 0.123D-06 0.145D-05 0.251D-04-0.129D-03 Coeff: -0.479D-03 0.202D-02 0.999D+00 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.80D-10 MaxDP=6.69D-09 DE=-4.97D-13 OVMax= 5.43D-09 SCF Done: E(RPBE+HF-PBE) = -113.217133509 A.U. after 9 cycles Convg = 0.3798D-09 -V/T = 2.0026 S**2 = 0.0000 KE= 1.129263928158D+02 PE=-3.113254975826D+02 EE= 6.261138760830D+01 Leave Link 502 at Fri Jun 2 11:18:19 2006, MaxMem= 6291456 cpu: 0.9 (Enter /home/no228/Tools/g03/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jun 2 11:18:19 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l801.exe) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.48D-05 Largest core mixing into a valence orbital is 1.04D-05 Range of M.O.s used for correlation: 3 44 NBasis= 44 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 42 NOA= 5 NOB= 5 NVA= 37 NVB= 37 Leave Link 801 at Fri Jun 2 11:18:20 2006, MaxMem= 6291456 cpu: 0.2 (Enter /home/no228/Tools/g03/l914.exe) RHF ground state MDV= 6291456 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 2184463. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) 96 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 96 dimension of matrix: 370 Iteration 1 Dimension 96 NMult 96 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 96. CISAX will form 96 AO SS matrices at one time. NMat= 96 NSing= 48. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 96. CISAX will form 96 AO SS matrices at one time. NMat= 96 NSing= 48. New state 1 was old state 4 New state 3 was old state 12 New state 4 was old state 3 New state 5 was old state 1 New state 6 was old state 10 New state 7 was old state 14 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 6 New state 11 was old state 15 New state 12 was old state 13 New state 13 was old state 5 New state 14 was old state 8 New state 15 was old state 20 New state 16 was old state 18 New state 17 was old state 7 New state 18 was old state 19 New state 19 was old state 17 New state 21 was old state 18 New state 22 was old state 21 New state 24 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : 5.899118243372095 Root 2 : 5.899118243372733 Root 3 : 8.145651960492600 Root 4 : 8.649766978050527 Root 5 : 8.649766978052144 Root 6 : 8.870999014152616 Root 7 : 8.871638646717724 Root 8 : 9.861381282775229 Root 9 : 9.861530460649599 Root 10 : 10.160265034161150 Root 11 : 10.279894246498710 Root 12 : 10.279905128670150 Root 13 : 10.806088173892170 Root 14 : 10.972544030400380 Root 15 : 11.252544257725090 Root 16 : 11.252544257750880 Root 17 : 11.367276407453530 Root 18 : 11.503643754075320 Root 19 : 11.503643754102390 Root 20 : 12.089114754636370 Root 21 : 12.089114754636920 Root 22 : 13.035904378794230 Root 23 : 13.035904378798640 Root 24 : 13.180234183915240 Iteration 2 Dimension 144 NMult 144 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 48. CISAX will form 48 AO SS matrices at one time. NMat= 48 NSing= 24. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 48. CISAX will form 48 AO SS matrices at one time. NMat= 48 NSing= 24. Renormalizing I= 22 Err= 1.09D-02 Renormalizing I= 23 Err= 1.09D-02 Renormalizing I= 24 Err= 4.23D-02 Root 1 not converged, maximum delta is 0.077908446340615 Root 2 not converged, maximum delta is 0.077908446340678 Root 3 not converged, maximum delta is 0.045090045851955 Root 4 not converged, maximum delta is 0.102277474787965 Root 5 not converged, maximum delta is 0.102277596907905 Root 6 not converged, maximum delta is 0.034467904154781 Root 7 not converged, maximum delta is 0.034419638307219 Root 8 not converged, maximum delta is 0.012704386030499 Root 9 not converged, maximum delta is 0.012643651290592 Root 10 not converged, maximum delta is 0.052369675798189 Root 11 not converged, maximum delta is 0.011792624259966 Root 12 not converged, maximum delta is 0.011595361049444 Root 13 not converged, maximum delta is 0.039454433769696 Root 14 not converged, maximum delta is 0.018917412260649 Root 15 not converged, maximum delta is 0.028718977007536 Root 16 not converged, maximum delta is 0.028718977010043 Root 17 not converged, maximum delta is 0.035483988455294 Root 18 not converged, maximum delta is 0.266200649028918 Root 19 not converged, maximum delta is 0.266200490166604 Root 20 not converged, maximum delta is 0.061706425597876 Root 21 not converged, maximum delta is 0.061706425598665 Root 22 not converged, maximum delta is 0.003781294152174 Root 23 not converged, maximum delta is 0.003694306341567 Root 24 not converged, maximum delta is 0.094720352066129 Excitation Energies [eV] at current iteration: Root 1 : 5.761783917832474 Change is -0.137334325539621 Root 2 : 5.761783917833069 Change is -0.137334325539664 Root 3 : 7.906056819741697 Change is -0.239595140750904 Root 4 : 8.471398407059411 Change is -0.178368570991117 Root 5 : 8.471455296096952 Change is -0.178311681955192 Root 6 : 8.696155695706002 Change is -0.174843318446614 Root 7 : 8.696248674091985 Change is -0.175389972625739 Root 8 : 9.839083482010215 Change is -0.022297800765013 Root 9 : 9.839087843497454 Change is -0.022442617152144 Root 10 : 10.093922393979860 Change is -0.066342640181282 Root 11 : 10.263502307551810 Change is -0.016391938946904 Root 12 : 10.263508455757170 Change is -0.016396672912981 Root 13 : 10.746126450107850 Change is -0.059961723784321 Root 14 : 10.958448151344200 Change is -0.014095879056183 Root 15 : 11.234838939227880 Change is -0.017705318497216 Root 16 : 11.234838939252010 Change is -0.017705318498864 Root 17 : 11.336362803181900 Change is -0.030913604271623 Root 18 : 11.487476417688200 Change is -0.016167336387117 Root 19 : 11.487477867493980 Change is -0.016165886608413 Root 20 : 11.940249830068810 Change is -0.148864924567559 Root 21 : 11.940249830070570 Change is -0.148864924566352 Root 22 : 13.033435675806460 Change is -0.002468702987763 Root 23 : 13.033435675810620 Change is -0.002468702988024 Root 24 : 13.175207822869030 Change is -0.005026361046211 Iteration 3 Dimension 192 NMult 192 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 48. CISAX will form 48 AO SS matrices at one time. NMat= 48 NSing= 24. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 48. CISAX will form 48 AO SS matrices at one time. NMat= 48 NSing= 24. Renormalizing I= 22 Err= 1.13D-02 Renormalizing I= 23 Err= 1.13D-02 Renormalizing I= 24 Err= 4.15D-02 Root 1 not converged, maximum delta is 0.085328537412248 Root 2 not converged, maximum delta is 0.085328537412310 Root 3 not converged, maximum delta is 0.001955388170680 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.021620543641106 Root 19 not converged, maximum delta is 0.021620717263170 Root 20 not converged, maximum delta is 0.005596621432674 Root 21 not converged, maximum delta is 0.005596621432694 Root 22 not converged, maximum delta is 0.003044592616881 Root 23 not converged, maximum delta is 0.003043010138331 Root 24 not converged, maximum delta is 0.007138603293201 Excitation Energies [eV] at current iteration: Root 1 : 5.761592620330863 Change is -0.000191297501611 Root 2 : 5.761592620331274 Change is -0.000191297501796 Root 3 : 7.904338123213336 Change is -0.001718696528361 Root 4 : 8.470946391899924 Change is -0.000452015159488 Root 5 : 8.470947466387868 Change is -0.000507829709084 Root 6 : 8.695515319244116 Change is -0.000640376461886 Root 7 : 8.695524069213587 Change is -0.000724604878398 Root 8 : 9.839051332152389 Change is -0.000032149857826 Root 9 : 9.839051407887521 Change is -0.000036435609934 Root 10 : 10.093622745325490 Change is -0.000299648654381 Root 11 : 10.263480915749980 Change is -0.000021391801826 Root 12 : 10.263481039357410 Change is -0.000027416399766 Root 13 : 10.745775997786950 Change is -0.000350452320904 Root 14 : 10.958401900032410 Change is -0.000046251311788 Root 15 : 11.234725928526020 Change is -0.000113010701856 Root 16 : 11.234725928550100 Change is -0.000113010701906 Root 17 : 11.336102958946970 Change is -0.000259844234930 Root 18 : 11.487354034692890 Change is -0.000122382995309 Root 19 : 11.487354079606760 Change is -0.000123787887220 Root 20 : 11.939067985116020 Change is -0.001181844952789 Root 21 : 11.939067985117770 Change is -0.001181844952801 Root 22 : 13.028364281421500 Change is -0.005071394384965 Root 23 : 13.028364281426160 Change is -0.005071394384457 Root 24 : 13.175163385209830 Change is -0.000044437659199 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 68 NMult 260 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 68. CISAX will form 68 AO SS matrices at one time. NMat= 68 NSing= 34. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 68. CISAX will form 68 AO SS matrices at one time. NMat= 68 NSing= 34. New state 18 was old state 19 New state 19 was old state 18 Excitation Energies [eV] at current iteration: Root 1 : 5.761592415881372 Root 2 : 5.761592415883203 Root 3 : 7.904333823159374 Root 4 : 8.470943947000846 Root 5 : 8.470944006741259 Root 6 : 8.695515319255067 Root 7 : 8.695523758731669 Root 8 : 9.839051164537942 Root 9 : 9.839051575502191 Root 10 : 10.093622685593860 Root 11 : 10.263480915758110 Root 12 : 10.263481036776070 Root 13 : 10.745775955892650 Root 14 : 10.958401894551160 Root 15 : 11.234725005356540 Root 16 : 11.234725005390710 Root 17 : 11.336102941769370 Root 18 : 11.487352785463800 Root 19 : 11.487352787565620 Root 20 : 11.939054277362950 Root 21 : 11.939054277364160 Root 22 : 13.175163185281570 Root 23 : 13.175163222711680 Root 24 : 13.722036963409840 Iteration 2 Dimension 116 NMult 308 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 48. CISAX will form 48 AO SS matrices at one time. NMat= 48 NSing= 24. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 48. CISAX will form 48 AO SS matrices at one time. NMat= 48 NSing= 24. Root 1 not converged, maximum delta is 0.007494583343817 Root 2 not converged, maximum delta is 0.007494583343811 Root 3 has converged. Root 4 not converged, maximum delta is 0.163639428419763 Root 5 not converged, maximum delta is 0.163639384123696 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. New state 18 was old state 19 Root 18 not converged, maximum delta is 0.283670631167579 New state 19 was old state 18 Root 19 not converged, maximum delta is 0.283670634432176 Root 20 not converged, maximum delta is 0.006536464919957 Root 21 not converged, maximum delta is 0.006536464920342 Root 22 not converged, maximum delta is 0.060878286815466 Root 23 not converged, maximum delta is 0.060878320548367 Root 24 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.761592318807722 Change is -0.000000097073650 Root 2 : 5.761592318809575 Change is -0.000000097073628 Root 3 : 7.904329010687513 Change is -0.000004812471861 Root 4 : 8.470943424081533 Change is -0.000000522919313 Root 5 : 8.470943427527192 Change is -0.000000579214067 Root 6 : 8.695514100462562 Change is -0.000001218792505 Root 7 : 8.695520766729175 Change is -0.000002992002495 Root 8 : 9.839050969313620 Change is -0.000000195224321 Root 9 : 9.839051306469457 Change is -0.000000269032734 Root 10 : 10.093620315427790 Change is -0.000002370166068 Root 11 : 10.263480793445150 Change is -0.000000122312963 Root 12 : 10.263480853967070 Change is -0.000000182809004 Root 13 : 10.745772259490840 Change is -0.000003696401813 Root 14 : 10.958401554480040 Change is -0.000000340071121 Root 15 : 11.234724260016140 Change is -0.000000745340397 Root 16 : 11.234724260050290 Change is -0.000000745340416 Root 17 : 11.336100068706510 Change is -0.000002873062856 Root 18 : 11.487352738134950 Change is -0.000000049430670 Root 19 : 11.487352738736110 Change is -0.000000046727690 Root 20 : 11.939052543184540 Change is -0.000001734178416 Root 21 : 11.939052543185690 Change is -0.000001734178472 Root 22 : 13.175163165550980 Change is -0.000000019730594 Root 23 : 13.175163167669960 Change is -0.000000055041722 Root 24 : 13.721998577724200 Change is -0.000038385685646 Iteration 3 Dimension 134 NMult 326 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 18. CISAX will form 18 AO SS matrices at one time. NMat= 18 NSing= 12. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 18. CISAX will form 18 AO SS matrices at one time. NMat= 18 NSing= 12. Renormalizing I= 24 Err= 2.88D-02 Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.225497750373861 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.225497727822186 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.307094011883566 Root 19 not converged, maximum delta is 0.307093992836624 Root 20 not converged, maximum delta is 0.002809858264119 Root 21 not converged, maximum delta is 0.002809858263035 Root 22 not converged, maximum delta is 0.056118403416790 Root 23 not converged, maximum delta is 0.056118476247394 Root 24 not converged, maximum delta is 0.004903891279773 Excitation Energies [eV] at current iteration: Root 1 : 5.761592317940456 Change is -0.000000000867266 Root 2 : 5.761592317942303 Change is -0.000000000867272 Root 3 : 7.904329010687507 Change is -0.000000000000006 Root 4 : 8.470943418889151 Change is -0.000000008638043 Root 5 : 8.470943419533056 Change is -0.000000004548477 Root 6 : 8.695514100462573 Change is 0.000000000000011 Root 7 : 8.695520766729130 Change is -0.000000000000044 Root 8 : 9.839050969313639 Change is 0.000000000000018 Root 9 : 9.839051306469450 Change is -0.000000000000006 Root 10 : 10.093620315427810 Change is 0.000000000000020 Root 11 : 10.263480793445150 Change is -0.000000000000006 Root 12 : 10.263480853967070 Change is 0.000000000000003 Root 13 : 10.745772259490840 Change is 0.000000000000005 Root 14 : 10.958401554480040 Change is 0.000000000000008 Root 15 : 11.234724254454320 Change is -0.000000005561815 Root 16 : 11.234724254488460 Change is -0.000000005561830 Root 17 : 11.336100068706500 Change is -0.000000000000006 Root 18 : 11.487352736904080 Change is -0.000000001230872 Root 19 : 11.487352737083700 Change is -0.000000001652400 Root 20 : 11.939052492938830 Change is -0.000000050245710 Root 21 : 11.939052492940030 Change is -0.000000050245661 Root 22 : 13.175163164478010 Change is -0.000000001072969 Root 23 : 13.175163165665300 Change is -0.000000002004660 Root 24 : 13.337309234889970 Change is -0.384689342834228 Iteration 4 Dimension 143 NMult 335 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 9. CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 5. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 9. CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 5. Renormalizing I= 24 Err= 4.00D-02 Root 1 not converged, maximum delta is 0.003225397948400 Root 2 not converged, maximum delta is 0.003225398917617 Root 3 has converged. Root 4 not converged, maximum delta is 0.023473613242804 Root 5 not converged, maximum delta is 0.023473622652716 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. New state 15 was old state 16 Root 15 not converged, maximum delta is 0.183234105610107 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.183234109709500 Root 17 has converged. Root 18 not converged, maximum delta is 0.048825264895602 Root 19 not converged, maximum delta is 0.048825257647430 New state 20 was old state 21 Root 20 not converged, maximum delta is 0.165881158124287 New state 21 was old state 20 Root 21 not converged, maximum delta is 0.165881177205627 Root 22 not converged, maximum delta is 0.066225754181281 Root 23 not converged, maximum delta is 0.066225693130618 Root 24 not converged, maximum delta is 0.001836927650955 Excitation Energies [eV] at current iteration: Root 1 : 5.761592317656266 Change is -0.000000000284190 Root 2 : 5.761592317680585 Change is -0.000000000261718 Root 3 : 7.904329010687461 Change is -0.000000000000045 Root 4 : 8.470943418774908 Change is -0.000000000114242 Root 5 : 8.470943419433020 Change is -0.000000000100035 Root 6 : 8.695514100462551 Change is -0.000000000000021 Root 7 : 8.695520766729111 Change is -0.000000000000020 Root 8 : 9.839050969313616 Change is -0.000000000000023 Root 9 : 9.839051306469456 Change is 0.000000000000005 Root 10 : 10.093620315427800 Change is -0.000000000000006 Root 11 : 10.263480793445130 Change is -0.000000000000015 Root 12 : 10.263480853533180 Change is -0.000000000433894 Root 13 : 10.745772234966170 Change is -0.000000024524674 Root 14 : 10.958401554480050 Change is 0.000000000000008 Root 15 : 11.234724252199110 Change is -0.000000002289351 Root 16 : 11.234724252251960 Change is -0.000000002202366 Root 17 : 11.336100047240190 Change is -0.000000021466317 Root 18 : 11.487352736873310 Change is -0.000000000030767 Root 19 : 11.487352737059200 Change is -0.000000000024501 Root 20 : 11.939052480212600 Change is -0.000000012727427 Root 21 : 11.939052480302190 Change is -0.000000012636639 Root 22 : 13.175163164100330 Change is -0.000000000377670 Root 23 : 13.175163165307820 Change is -0.000000000357474 Root 24 : 13.194453622623440 Change is -0.142855612266533 Iteration 5 Dimension 154 NMult 346 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 11. CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 3. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 11. CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 3. Renormalizing I= 22 Err= 6.96D-03 Renormalizing I= 23 Err= 6.69D-03 Renormalizing I= 24 Err= 4.15D-02 Root 1 not converged, maximum delta is 0.339033794931688 Root 2 not converged, maximum delta is 0.339033795177189 Root 3 has converged. Root 4 not converged, maximum delta is 0.013978152399866 Root 5 not converged, maximum delta is 0.013978155401662 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. New state 15 was old state 16 Root 15 not converged, maximum delta is 0.157753336641402 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.157753332481422 Root 17 has converged. Root 18 not converged, maximum delta is 0.039378996598749 Root 19 not converged, maximum delta is 0.039378998797980 New state 20 was old state 21 Root 20 not converged, maximum delta is 0.046941964001254 New state 21 was old state 20 Root 21 not converged, maximum delta is 0.046941988301135 Root 22 not converged, maximum delta is 0.026452664863023 Root 23 not converged, maximum delta is 0.026508169113962 Root 24 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.761592317565531 Change is -0.000000000090736 Root 2 : 5.761592317580935 Change is -0.000000000099650 Root 3 : 7.904329010687550 Change is 0.000000000000089 Root 4 : 8.470943418749409 Change is -0.000000000025499 Root 5 : 8.470943419369734 Change is -0.000000000063287 Root 6 : 8.695514100462551 Change is 0.000000000000000 Root 7 : 8.695520766729121 Change is 0.000000000000011 Root 8 : 9.839050969313623 Change is 0.000000000000008 Root 9 : 9.839051306469447 Change is -0.000000000000009 Root 10 : 10.093620315427760 Change is -0.000000000000039 Root 11 : 10.263480793445170 Change is 0.000000000000039 Root 12 : 10.263480853371900 Change is -0.000000000161281 Root 13 : 10.745772227815670 Change is -0.000000007150498 Root 14 : 10.958401554480020 Change is -0.000000000000027 Root 15 : 11.234724238692920 Change is -0.000000013559041 Root 16 : 11.234724238769740 Change is -0.000000013429368 Root 17 : 11.336100040445920 Change is -0.000000006794262 Root 18 : 11.487352736863290 Change is -0.000000000010013 Root 19 : 11.487352737036950 Change is -0.000000000022255 Root 20 : 11.939052476376500 Change is -0.000000003925685 Root 21 : 11.939052476495040 Change is -0.000000003717559 Root 22 : 13.084109865120360 Change is -0.091053298979978 Root 23 : 13.087654363028410 Change is -0.087508802279416 Root 24 : 13.175163164074210 Change is -0.019290458549226 Iteration 6 Dimension 159 NMult 351 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 5. CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 5. CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 2. Renormalizing I= 22 Err= 7.23D-03 Renormalizing I= 23 Err= 6.86D-03 Renormalizing I= 24 Err= 4.15D-02 New state 1 was old state 2 Root 1 not converged, maximum delta is 0.358206126604866 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.358206131417359 Root 3 has converged. Root 4 not converged, maximum delta is 0.006866824716938 Root 5 not converged, maximum delta is 0.006866873250955 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.007187265377017 Root 16 not converged, maximum delta is 0.007187265074433 Root 17 has converged. Root 18 not converged, maximum delta is 0.004121189059857 Root 19 not converged, maximum delta is 0.004121213245438 New state 20 was old state 21 Root 20 not converged, maximum delta is 0.359452729354726 New state 21 was old state 20 Root 21 not converged, maximum delta is 0.359452746615133 Root 22 not converged, maximum delta is 0.022198889153531 Root 23 not converged, maximum delta is 0.022223917467156 Root 24 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.761592317530125 Change is -0.000000000050810 Root 2 : 5.761592317555857 Change is -0.000000000009673 Root 3 : 7.904329010687511 Change is -0.000000000000039 Root 4 : 8.470943418694596 Change is -0.000000000054813 Root 5 : 8.470943419298964 Change is -0.000000000070770 Root 6 : 8.695514100462564 Change is 0.000000000000012 Root 7 : 8.695520766729123 Change is 0.000000000000002 Root 8 : 9.839050969313629 Change is 0.000000000000005 Root 9 : 9.839051306469466 Change is 0.000000000000020 Root 10 : 10.093620315427770 Change is 0.000000000000012 Root 11 : 10.263480793445160 Change is -0.000000000000008 Root 12 : 10.263480853371890 Change is -0.000000000000005 Root 13 : 10.745772227815660 Change is -0.000000000000014 Root 14 : 10.958401554480060 Change is 0.000000000000038 Root 15 : 11.234724238222320 Change is -0.000000000470595 Root 16 : 11.234724238264960 Change is -0.000000000504779 Root 17 : 11.336100040445930 Change is 0.000000000000003 Root 18 : 11.487352736848930 Change is -0.000000000014362 Root 19 : 11.487352737017000 Change is -0.000000000019947 Root 20 : 11.939052476302490 Change is -0.000000000192551 Root 21 : 11.939052476358210 Change is -0.000000000018296 Root 22 : 13.080561632049400 Change is -0.003548233070955 Root 23 : 13.085444976584060 Change is -0.002209386444347 Root 24 : 13.175163164005820 Change is -0.000000000068394 Iteration 7 Dimension 161 NMult 353 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Renormalizing I= 22 Err= 7.27D-03 Renormalizing I= 23 Err= 6.97D-03 Renormalizing I= 24 Err= 4.15D-02 Root 1 not converged, maximum delta is 0.083561729022936 Root 2 not converged, maximum delta is 0.083561723007231 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. New state 15 was old state 16 Root 15 not converged, maximum delta is 0.388831225051316 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.388831223647179 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.064024521877899 Root 21 not converged, maximum delta is 0.064024513958237 Root 22 has converged. Root 23 has converged. Root 24 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.761592317510558 Change is -0.000000000019567 Root 2 : 5.761592317538487 Change is -0.000000000017370 Root 3 : 7.904329010687554 Change is 0.000000000000042 Root 4 : 8.470943418694569 Change is -0.000000000000027 Root 5 : 8.470943419298905 Change is -0.000000000000057 Root 6 : 8.695514100462544 Change is -0.000000000000020 Root 7 : 8.695520766729118 Change is -0.000000000000006 Root 8 : 9.839050969313632 Change is 0.000000000000005 Root 9 : 9.839051306469447 Change is -0.000000000000020 Root 10 : 10.093620315427760 Change is -0.000000000000012 Root 11 : 10.263480793445160 Change is -0.000000000000002 Root 12 : 10.263480853371900 Change is 0.000000000000006 Root 13 : 10.745772227815670 Change is 0.000000000000011 Root 14 : 10.958401554480030 Change is -0.000000000000030 Root 15 : 11.234724238141850 Change is -0.000000000123116 Root 16 : 11.234724238154870 Change is -0.000000000067453 Root 17 : 11.336100040445930 Change is 0.000000000000003 Root 18 : 11.487352736848930 Change is -0.000000000000006 Root 19 : 11.487352737017030 Change is 0.000000000000026 Root 20 : 11.939052476282930 Change is -0.000000000019566 Root 21 : 11.939052476347380 Change is -0.000000000010824 Root 22 : 13.080129470096350 Change is -0.000432161953052 Root 23 : 13.083979971474990 Change is -0.001465005109072 Root 24 : 13.175163164005820 Change is 0.000000000000006 Iteration 8 Dimension 164 NMult 356 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 3. CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 3. CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 0. Renormalizing I= 22 Err= 8.23D-03 Renormalizing I= 23 Err= 6.99D-03 Renormalizing I= 24 Err= 4.15D-02 New state 1 was old state 2 Root 1 not converged, maximum delta is 0.280544696122548 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.280544692306918 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. New state 15 was old state 16 Root 15 not converged, maximum delta is 0.008445272935241 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.008445266827282 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.107288004772556 Root 21 not converged, maximum delta is 0.107287981344599 Root 22 has converged. Root 23 has converged. Root 24 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.761592317314632 Change is -0.000000000223856 Root 2 : 5.761592317376686 Change is -0.000000000133872 Root 3 : 7.904329010687446 Change is -0.000000000000107 Root 4 : 8.470943418694574 Change is 0.000000000000005 Root 5 : 8.470943419298921 Change is 0.000000000000015 Root 6 : 8.695514100462564 Change is 0.000000000000020 Root 7 : 8.695520766729134 Change is 0.000000000000017 Root 8 : 9.839050969313609 Change is -0.000000000000024 Root 9 : 9.839051306469456 Change is 0.000000000000009 Root 10 : 10.093620315427770 Change is 0.000000000000011 Root 11 : 10.263480793445150 Change is -0.000000000000009 Root 12 : 10.263480853371890 Change is -0.000000000000006 Root 13 : 10.745772227815660 Change is -0.000000000000006 Root 14 : 10.958401554480030 Change is -0.000000000000003 Root 15 : 11.234724237599200 Change is -0.000000000555669 Root 16 : 11.234724237637250 Change is -0.000000000504593 Root 17 : 11.336100040445910 Change is -0.000000000000021 Root 18 : 11.487352736848900 Change is -0.000000000000029 Root 19 : 11.487352737017000 Change is -0.000000000000027 Root 20 : 11.939052475993200 Change is -0.000000000289730 Root 21 : 11.939052476303430 Change is -0.000000000043952 Root 22 : 13.067646814264190 Change is -0.012482655832158 Root 23 : 13.083656195676540 Change is -0.000323775798446 Root 24 : 13.175163164005850 Change is 0.000000000000027 Iteration 9 Dimension 165 NMult 357 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 0. Renormalizing I= 22 Err= 8.24D-03 Renormalizing I= 23 Err= 7.05D-03 Renormalizing I= 24 Err= 4.15D-02 Root 1 not converged, maximum delta is 0.011442287150083 Root 2 not converged, maximum delta is 0.011442286813674 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. New state 15 was old state 16 Root 15 not converged, maximum delta is 0.335020140533579 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.335020138778218 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.009172795553953 Root 21 not converged, maximum delta is 0.009172795244694 Root 22 has converged. Root 23 has converged. Root 24 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.761592317222920 Change is -0.000000000091711 Root 2 : 5.761592317376112 Change is -0.000000000000573 Root 3 : 7.904329010687494 Change is 0.000000000000048 Root 4 : 8.470943418694588 Change is 0.000000000000015 Root 5 : 8.470943419298933 Change is 0.000000000000014 Root 6 : 8.695514100462569 Change is 0.000000000000006 Root 7 : 8.695520766729150 Change is 0.000000000000015 Root 8 : 9.839050969313615 Change is 0.000000000000006 Root 9 : 9.839051306469424 Change is -0.000000000000032 Root 10 : 10.093620315427780 Change is 0.000000000000005 Root 11 : 10.263480793445150 Change is 0.000000000000002 Root 12 : 10.263480853371880 Change is -0.000000000000006 Root 13 : 10.745772227815680 Change is 0.000000000000017 Root 14 : 10.958401554480040 Change is 0.000000000000008 Root 15 : 11.234724237579900 Change is -0.000000000057352 Root 16 : 11.234724237602740 Change is 0.000000000003536 Root 17 : 11.336100040445940 Change is 0.000000000000027 Root 18 : 11.487352736848910 Change is 0.000000000000017 Root 19 : 11.487352737017020 Change is 0.000000000000015 Root 20 : 11.939052475990570 Change is -0.000000000002622 Root 21 : 11.939052476276020 Change is -0.000000000027410 Root 22 : 13.067526343923080 Change is -0.000120470341111 Root 23 : 13.082895718268210 Change is -0.000760477408328 Root 24 : 13.175163164005820 Change is -0.000000000000032 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.2853 -0.6123 0.0000 0.0947 5 -0.6123 -0.2853 0.0000 0.0947 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.1042 0.0029 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 -0.8373 0.1947 18 -0.3514 0.2391 0.0000 0.0508 19 -0.2391 -0.3514 0.0000 0.0508 20 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22 -0.3559 0.2785 0.0000 0.0654 23 -0.2787 -0.3562 0.0000 0.0656 24 0.0000 0.0000 0.8399 0.2277 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -0.0923 0.1981 0.0000 0.1023 5 0.1981 0.0923 0.0000 0.1023 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0425 0.0031 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.3451 0.1906 18 0.1454 -0.0989 0.0000 0.0488 19 0.0989 0.1454 0.0000 0.0488 20 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22 0.1809 -0.1416 0.0000 0.0733 23 0.1415 0.1808 0.0000 0.0731 24 0.0000 0.0000 -0.4153 0.2375 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 1.3204 0.6153 0.0000 5 0.6153 -1.3204 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 18 0.1137 0.1671 0.0000 19 -0.1671 0.1137 0.0000 20 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 22 -0.0206 -0.0263 0.0000 23 0.0263 -0.0206 0.0000 24 0.0000 0.0000 0.0000 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -0.1219 0.1219 0.0000 -0.0005 5 0.1219 -0.1219 0.0000 0.0008 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 18 0.0165 -0.0165 0.0000 0.0000 19 -0.0165 0.0165 0.0000 0.0001 20 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22 -0.0037 0.0037 0.0000 0.0000 23 0.0037 -0.0037 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.3767 -0.3767 0.0000 0.0002 5 -0.3767 0.3767 0.0000 0.0002 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 18 -0.0399 0.0399 0.0000 0.0000 19 0.0399 -0.0399 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22 0.0073 -0.0073 0.0000 0.0000 23 -0.0073 0.0073 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -0.0263 -0.1213 0.0000 0.0984 5 -0.1213 -0.0263 0.0000 0.0984 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.0044 0.0030 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 -0.2889 0.1926 18 -0.0511 -0.0237 0.0000 0.0498 19 -0.0237 -0.0511 0.0000 0.0498 20 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22 -0.0644 -0.0394 0.0000 0.0692 23 -0.0394 -0.0644 0.0000 0.0692 24 0.0000 0.0000 -0.3488 0.2326 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Triplet-?Sym 5.7616 eV 215.19 nm f=0.0000 7 -> 8 -0.28844 7 -> 9 0.71880 7 -> 13 -0.14147 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -113.005398875 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Triplet-?Sym 5.7616 eV 215.19 nm f=0.0000 7 -> 8 0.71880 7 -> 9 0.28844 7 -> 12 -0.14147 Excited state symmetry could not be determined. Excited State 3: Triplet-?Sym 7.9043 eV 156.86 nm f=0.0000 5 -> 8 0.55780 5 -> 12 -0.10091 6 -> 9 0.55780 6 -> 13 -0.10091 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 8.4709 eV 146.36 nm f=0.0947 7 -> 8 0.58608 7 -> 9 -0.27310 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 8.4709 eV 146.36 nm f=0.0947 7 -> 8 0.27310 7 -> 9 0.58608 Excited state symmetry could not be determined. Excited State 6: Triplet-?Sym 8.6955 eV 142.58 nm f=0.0000 5 -> 9 0.53712 6 -> 8 0.53712 Excited state symmetry could not be determined. Excited State 7: Triplet-?Sym 8.6955 eV 142.58 nm f=0.0000 5 -> 8 -0.53712 6 -> 9 0.53712 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 9.8391 eV 126.01 nm f=0.0000 5 -> 9 -0.48034 6 -> 8 0.48034 Excited state symmetry could not be determined. Excited State 9: Triplet-?Sym 9.8391 eV 126.01 nm f=0.0000 5 -> 9 -0.48034 6 -> 8 0.48034 Excited State 10: Triplet-SG 10.0936 eV 122.83 nm f=0.0000 7 -> 10 0.68729 7 -> 11 -0.19652 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 10.2635 eV 120.80 nm f=0.0000 5 -> 9 0.50044 6 -> 8 0.50044 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 10.2635 eV 120.80 nm f=0.0000 5 -> 8 0.50044 6 -> 9 -0.50044 Excited State 13: Singlet-SG 10.7458 eV 115.38 nm f=0.0029 7 -> 10 0.69038 Excited State 14: Triplet-SG 10.9584 eV 113.14 nm f=0.0000 7 -> 10 0.18725 7 -> 11 0.68593 Excited state symmetry could not be determined. Excited State 15: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 4 -> 9 0.11132 7 -> 9 0.10371 7 -> 12 -0.38205 7 -> 13 0.57047 Excited state symmetry could not be determined. Excited State 16: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 4 -> 8 0.11132 7 -> 8 0.10371 7 -> 12 0.57047 7 -> 13 0.38205 Excited State 17: Singlet-SG 11.3361 eV 109.37 nm f=0.1947 7 -> 11 0.69676 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 7 -> 12 -0.39493 7 -> 13 0.58044 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 7 -> 12 0.58044 7 -> 13 0.39493 Excited state symmetry could not be determined. Excited State 20: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 4 -> 8 0.53861 4 -> 9 0.45387 7 -> 12 -0.10288 Excited state symmetry could not be determined. Excited State 21: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 4 -> 8 0.45387 4 -> 9 -0.53861 7 -> 13 0.10288 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 13.0675 eV 94.88 nm f=0.0654 5 -> 10 -0.43170 6 -> 10 0.55166 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 13.0829 eV 94.77 nm f=0.0656 5 -> 10 0.55198 6 -> 10 0.43195 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 13.1752 eV 94.10 nm f=0.2277 4 -> 10 -0.13499 5 -> 8 0.34039 5 -> 12 0.22445 6 -> 9 0.34039 6 -> 13 0.22444 7 -> 14 -0.23133 Leave Link 914 at Fri Jun 2 11:20:00 2006, MaxMem= 6291456 cpu: 99.5 (Enter /home/no228/Tools/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.31487 -10.34340 -1.20537 -0.60181 -0.49860 Alpha occ. eigenvalues -- -0.49860 -0.39543 Alpha virt. eigenvalues -- -0.02868 -0.02868 0.03886 0.06938 0.07996 Alpha virt. eigenvalues -- 0.07996 0.18971 0.22020 0.22020 0.27356 Alpha virt. eigenvalues -- 0.40645 0.54135 0.54135 0.67031 0.86569 Alpha virt. eigenvalues -- 1.03264 1.03468 1.03468 1.25917 1.25918 Alpha virt. eigenvalues -- 1.39447 1.41931 1.41931 2.06291 2.65320 Alpha virt. eigenvalues -- 2.65320 2.78001 2.78001 3.02823 3.36088 Alpha virt. eigenvalues -- 3.36088 3.68244 4.95264 4.95264 5.61055 Alpha virt. eigenvalues -- 23.90605 49.97291 Condensed to atoms (all electrons): 1 2 1 C 5.650598 0.367523 2 O 0.367523 7.614356 Mulliken atomic charges: 1 1 C -0.018121 2 O 0.018121 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018121 2 O 0.018121 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 39.9723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0930 Tot= 0.0930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2511 YY= -10.2511 ZZ= -12.4054 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7181 YY= 0.7181 ZZ= -1.4362 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2772 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2720 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2720 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3660 YYYY= -9.3660 ZZZZ= -37.4702 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1220 XXZZ= -7.2857 YYZZ= -7.2857 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.257058364980D+01 E-N=-3.113254976906D+02 KE= 1.129263928158D+02 Symmetry A1 KE= 1.047425679821D+02 Symmetry A2 KE=-6.122710882255D-51 Symmetry B1 KE= 4.091912416842D+00 Symmetry B2 KE= 4.091912416842D+00 Leave Link 601 at Fri Jun 2 11:20:00 2006, MaxMem= 6291456 cpu: 0.0 (Enter /home/no228/Tools/g03/l9999.exe) 1\1\GINC-SANDWI\SP\RTD-PBE1PBE-FC\6-311++G(d,p)\C1O1\NO228\02-Jun-2006 \0\\#P PBE1PBE/6-311++G(D,P) TD=(50-50,NSTATES=12) SCF=(TIGHT,XQC)\\co pbe0\\0,1\C,0,0.,0.,-0.643075\O,0,0.,0.,0.482306\\Version=x86-Linux-G 03RevB.04\State=1-SG\HF=-113.2171335\RMSD=3.798e-10\PG=C*V [C*(C1O1)]\ \@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 1 minutes 42.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Jun 2 11:20:01 2006. cclib-1.1/data/Gaussian/basicGaussian03/dvb_gopt.out0000664000175000017500000061307212106006177022315 0ustar noelnoel00000000000000 Entering Link 1 = C:\Gaussian\l1.exe PID= 1940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 08-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ------------------- #p b3lyp/sto-3g opt ------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jun 08 16:11:17 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.39156 B2 1.3892 B3 1.36618 B4 1.39156 B5 1.09492 B6 1.09599 B7 1.09492 B8 1.48585 B9 1.34293 B10 1.10355 B11 1.0983 B12 1.07 B13 1.48585 B14 1.0983 B15 1.34293 B16 1.10355 B17 1.07 B18 1.3892 B19 1.09599 A1 120.26062 A2 119.60308 A3 120.13631 A4 119.89927 A5 119.94428 A6 119.89927 A7 119.97332 A8 123.60169 A9 119.56877 A10 115.51295 A11 122.34164 A12 119.89037 A13 115.51295 A14 123.60169 A15 119.56877 A16 122.34164 A17 120.26062 A18 119.94428 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Jun 08 16:11:19 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! ! R2 R(1,14) 1.4859 estimate D2E/DX2 ! ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! ! R7 R(3,7) 1.096 estimate D2E/DX2 ! ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! ! R14 R(10,11) 1.1035 estimate D2E/DX2 ! ! R15 R(10,13) 1.07 estimate D2E/DX2 ! ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! ! R18 R(16,17) 1.1035 estimate D2E/DX2 ! ! R19 R(16,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! ! A22 A(1,14,15) 115.5129 estimate D2E/DX2 ! ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:11:21 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391558 3 6 0 1.199912 0.000000 2.091623 4 6 0 2.381427 0.000000 1.405722 5 6 0 2.381427 0.000000 0.014165 6 1 0 -0.949187 0.000000 1.937349 7 1 0 1.193861 0.000000 3.187592 8 1 0 3.330614 0.000000 -0.531626 9 6 0 3.669632 0.000000 2.146185 10 6 0 4.871380 0.000000 1.546808 11 1 0 4.930305 0.000000 0.444834 12 1 0 3.585803 0.000000 3.241279 13 1 0 5.787099 0.000000 2.100305 14 6 0 -1.288205 0.000000 -0.740463 15 1 0 -1.204377 0.000000 -1.835557 16 6 0 -2.489953 0.000000 -0.141086 17 1 0 -2.548878 0.000000 0.960888 18 1 0 -3.405672 0.000000 -0.694583 19 6 0 1.181515 0.000000 -0.685901 20 1 0 1.187566 0.000000 -1.781870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391558 0.000000 3 C 2.411364 1.389201 0.000000 4 C 2.765366 2.381469 1.366177 0.000000 5 C 2.381469 2.751073 2.389940 1.391558 0.000000 6 H 2.157377 1.094918 2.154629 3.372776 3.845988 7 H 3.403828 2.156628 1.095985 2.141349 3.388356 8 H 3.372776 3.845988 3.379546 2.157377 1.094918 9 C 4.251154 3.746420 2.470323 1.485853 2.490981 10 C 5.111062 4.873853 3.711671 2.493947 2.923844 11 H 4.950332 5.020378 4.077714 2.723984 2.585006 12 H 4.833620 4.034781 2.648431 2.195403 3.444531 13 H 6.156443 5.830337 4.587195 3.475780 3.993818 14 C 1.485853 2.490981 3.769806 4.251154 3.746420 15 H 2.195403 3.444531 4.604709 4.833620 4.034781 16 C 2.493947 2.923844 4.312782 5.111062 4.873853 17 H 2.723984 2.585006 3.915608 4.950332 5.020378 18 H 3.475780 3.993818 5.382782 6.156443 5.830337 19 C 1.366177 2.389940 2.777585 2.411364 1.389201 20 H 2.141349 3.388356 3.873513 3.403828 2.156628 6 7 8 9 10 6 H 0.000000 7 H 2.481081 0.000000 8 H 4.940905 4.289324 0.000000 9 C 4.623538 2.685884 2.699186 0.000000 10 C 5.833654 4.026949 2.587247 1.342926 0.000000 11 H 6.065973 4.635055 1.874163 2.117520 1.103548 12 H 4.718726 2.392545 3.781526 1.098298 2.126955 13 H 6.738257 4.720173 3.600191 2.117963 1.070000 14 C 2.699186 4.646533 4.623538 5.736976 6.570548 15 H 3.781526 5.566289 4.718726 6.293666 6.953791 16 C 2.587247 4.964935 5.833654 6.570548 7.552364 17 H 1.874163 4.355032 6.065973 6.330466 7.443355 18 H 3.600191 6.018885 6.738257 7.624296 8.575163 19 C 3.379546 3.873513 2.154629 3.769806 4.312782 20 H 4.289324 4.969466 2.481081 4.646533 4.964935 11 12 13 14 15 11 H 0.000000 12 H 3.102868 0.000000 13 H 1.864049 2.479420 0.000000 14 C 6.330466 6.293666 7.624296 0.000000 15 H 6.544807 6.979978 8.023200 1.098298 0.000000 16 C 7.443355 6.953791 8.575163 1.342926 2.126955 17 H 7.496966 6.544807 8.413488 2.117520 3.102868 18 H 8.413488 8.023200 9.608248 2.117963 2.479420 19 C 3.915608 4.604709 5.382782 2.470323 2.648431 20 H 4.355032 5.566289 6.018885 2.685884 2.392545 16 17 18 19 20 16 C 0.000000 17 H 1.103548 0.000000 18 H 1.070000 1.864049 0.000000 19 C 3.711671 4.077714 4.587195 0.000000 20 H 4.026949 4.635055 4.720173 1.095985 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205666 0.676891 0.000000 2 6 0 0.002200 1.375535 0.000000 3 6 0 -1.205666 0.689286 0.000000 4 6 0 -1.205666 -0.676891 0.000000 5 6 0 -0.002200 -1.375535 0.000000 6 1 0 0.006730 2.470443 0.000000 7 1 0 -2.150459 1.244759 0.000000 8 1 0 -0.006730 -2.470443 0.000000 9 6 0 -2.492798 -1.419218 0.000000 10 6 0 -2.577785 -2.759452 0.000000 11 1 0 -1.654345 -3.363669 0.000000 12 1 0 -3.397785 -0.796919 0.000000 13 1 0 -3.516212 -3.273509 0.000000 14 6 0 2.492798 1.419218 0.000000 15 1 0 3.397785 0.796919 0.000000 16 6 0 2.577785 2.759452 0.000000 17 1 0 1.654345 3.363669 0.000000 18 1 0 3.516212 3.273509 0.000000 19 6 0 1.205666 -0.689286 0.000000 20 1 0 2.150459 -1.244759 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6786942 0.7288286 0.6305967 Leave Link 202 at Tue Jun 08 16:11:22 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 455.3072809315 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:11:24 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 159804 NUsed= 165506 NTot= 165522 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:11:28 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:11:29 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.335127338977 Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:11:32 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165505 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382067. IEnd= 195058 IEndB= 195058 NGot= 13107200 MDV= 11257064 LenX= 11257064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.209224686349 DIIS: error= 2.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.209224686349 IErMin= 1 ErrMin= 2.29D-02 ErrMax= 2.29D-02 EMaxC= 1.00D-01 BMatC= 5.82D-02 BMatP= 5.82D-02 IDIUse=3 WtCom= 7.71D-01 WtEn= 2.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.77D-03 MaxDP=1.21D-01 OVMax= 7.75D-03 Cycle 2 Pass 0 IDiag 1: E= -382.256772992780 Delta-E= -0.047548306431 Rises=F Damp=T DIIS: error= 5.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.256772992780 IErMin= 2 ErrMin= 5.40D-03 ErrMax= 5.40D-03 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 5.82D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 Coeff-Com: -0.293D+00 0.129D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.277D+00 0.128D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=1.97D-02 DE=-4.75D-02 OVMax= 2.44D-02 Cycle 3 Pass 0 IDiag 1: E= -382.293271098175 Delta-E= -0.036498105395 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.293271098175 IErMin= 3 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: -0.161D+00 0.681D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.649D+00 0.504D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.57D-04 MaxDP=2.16D-02 DE=-3.65D-02 OVMax= 1.72D-02 Cycle 4 Pass 0 IDiag 1: E= -382.294168830315 Delta-E= -0.000897732140 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.294168830315 IErMin= 4 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.251D-02 0.735D-02 0.307D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.205D+00 0.795D+00 Coeff: -0.246D-02 0.719D-02 0.305D+00 0.690D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=6.84D-03 DE=-8.98D-04 OVMax= 5.98D-03 Cycle 5 Pass 0 IDiag 1: E= -382.294387867805 Delta-E= -0.000219037490 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.294387867805 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.472D-03 0.516D-03 0.139D+00 0.322D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D-03 0.516D-03 0.139D+00 0.322D+00 0.539D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=2.99D-04 DE=-2.19D-04 OVMax= 3.32D-04 Cycle 6 Pass 0 IDiag 1: E= -382.294388744083 Delta-E= -0.000000876279 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.294388744083 IErMin= 6 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 6.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-04-0.383D-03 0.144D-01 0.331D-01 0.179D+00 0.774D+00 Coeff: 0.675D-04-0.383D-03 0.144D-01 0.331D-01 0.179D+00 0.774D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.69D-05 DE=-8.76D-07 OVMax= 6.38D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -382.294280328699 Delta-E= 0.000108415385 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.294280328699 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.69D-05 DE= 1.08D-04 OVMax= 3.35D-05 Cycle 8 Pass 1 IDiag 1: E= -382.294280333446 Delta-E= -0.000000004747 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.294280333446 IErMin= 2 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D+00 0.621D+00 Coeff: 0.379D+00 0.621D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.87D-05 DE=-4.75D-09 OVMax= 1.87D-05 Cycle 9 Pass 1 IDiag 1: E= -382.294280335417 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.294280335417 IErMin= 3 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-01 0.328D+00 0.626D+00 Coeff: 0.464D-01 0.328D+00 0.626D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=1.22D-05 DE=-1.97D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: E= -382.294280335865 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.294280335865 IErMin= 4 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.143D+00 0.390D+00 0.481D+00 Coeff: -0.139D-01 0.143D+00 0.390D+00 0.481D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=4.58D-06 DE=-4.49D-10 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: E= -382.294280335972 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.294280335972 IErMin= 5 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-02 0.666D-01 0.184D+00 0.253D+00 0.505D+00 Coeff: -0.798D-02 0.666D-01 0.184D+00 0.253D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=5.67D-07 DE=-1.07D-10 OVMax= 6.77D-07 Cycle 12 Pass 1 IDiag 1: E= -382.294280335977 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.294280335977 IErMin= 6 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.39D-14 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.588D-04-0.280D-02 0.213D-02 0.111D+00 0.889D+00 Coeff: -0.202D-03 0.588D-04-0.280D-02 0.213D-02 0.111D+00 0.889D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=4.35D-08 DE=-5.12D-12 OVMax= 6.53D-09 SCF Done: E(RB+HF-LYP) = -382.294280336 A.U. after 12 cycles Convg = 0.4141D-08 -V/T = 2.0160 S**2 = 0.0000 KE= 3.762731403447D+02 PE=-1.795331833728D+03 EE= 5.814571321156D+02 Leave Link 502 at Tue Jun 08 16:12:25 2004, MaxMem= 13107200 cpu: 52.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558 Alpha occ. eigenvalues -- -10.00557 -10.00551 -10.00540 -9.98966 -9.98966 Alpha occ. eigenvalues -- -0.82795 -0.76365 -0.72060 -0.70924 -0.67032 Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363 Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822 Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33888 -0.31250 -0.29779 Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689 Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29009 Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782 Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818 Alpha virt. eigenvalues -- 0.55386 0.57757 0.59385 0.62062 0.64333 Alpha virt. eigenvalues -- 0.66846 0.68505 0.73980 0.82245 0.84195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764083 0.501507 -0.029525 -0.013123 -0.032033 -0.025389 2 C 0.501507 4.807313 0.511018 -0.032033 -0.013956 0.390718 3 C -0.029525 0.511018 4.799927 0.509406 -0.032149 -0.025601 4 C -0.013123 -0.032033 0.509406 4.764083 0.501507 0.001572 5 C -0.032033 -0.013956 -0.032149 0.501507 4.807313 0.000058 6 H -0.025389 0.390718 -0.025601 0.001572 0.000058 0.587035 7 H 0.001472 -0.025288 0.390625 -0.026214 0.001569 -0.003928 8 H 0.001572 0.000058 0.001515 -0.025389 0.390718 0.000002 9 C 0.000027 0.001087 -0.031482 0.412893 -0.027941 -0.000020 10 C 0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000 11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000 12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001 13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 0.000000 14 C 0.412893 -0.027941 0.000949 0.000027 0.001087 -0.004316 15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038 16 C -0.026564 -0.007605 0.000045 0.000000 -0.000010 -0.002531 17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237 18 H 0.001456 0.000067 0.000000 0.000000 0.000000 -0.000014 19 C 0.509406 -0.032149 -0.012061 -0.029525 0.511018 0.001515 20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038 7 8 9 10 11 12 1 C 0.001472 0.001572 0.000027 0.000000 -0.000001 -0.000001 2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017 3 C 0.390625 0.001515 -0.031482 0.000797 0.000027 -0.003986 4 C -0.026214 -0.025389 0.412893 -0.026564 -0.004839 -0.025932 5 C 0.001569 0.390718 -0.027941 -0.007605 -0.002522 0.001192 6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001 7 H 0.585153 -0.000038 -0.004703 0.000042 0.000001 0.001081 8 H -0.000038 0.587035 -0.004316 -0.002531 0.001237 0.000038 9 C -0.004703 -0.004316 4.800884 0.588798 -0.025300 0.386992 10 C 0.000042 -0.002531 0.588798 4.853157 0.385695 -0.026216 11 H 0.000001 0.001237 -0.025300 0.385695 0.591511 0.002047 12 H 0.001081 0.000038 0.386992 -0.026216 0.002047 0.593038 13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422 14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000035 -0.025601 0.000949 0.000045 -0.000015 -0.000020 20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000 13 14 15 16 17 18 1 C 0.000000 0.412893 -0.025932 -0.026564 -0.004839 0.001456 2 C 0.000000 -0.027941 0.001192 -0.007605 -0.002522 0.000067 3 C -0.000018 0.000949 -0.000020 0.000045 -0.000015 0.000000 4 C 0.001456 0.000027 -0.000001 0.000000 -0.000001 0.000000 5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000 6 H 0.000000 -0.004316 0.000038 -0.002531 0.001237 -0.000014 7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 0.000000 8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 0.000000 9 C -0.024199 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.393657 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.022895 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004422 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.573220 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.800884 0.386992 0.588798 -0.025300 -0.024199 15 H 0.000000 0.386992 0.593038 -0.026216 0.002047 -0.004422 16 C 0.000000 0.588798 -0.026216 4.853157 0.385695 0.393657 17 H 0.000000 -0.025300 0.002047 0.385695 0.591511 -0.022895 18 H 0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220 19 C 0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018 20 H 0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003 19 20 1 C 0.509406 -0.026214 2 C -0.032149 0.001569 3 C -0.012061 0.000035 4 C -0.029525 0.001472 5 C 0.511018 -0.025288 6 H 0.001515 -0.000038 7 H 0.000035 0.000003 8 H -0.025601 -0.003928 9 C 0.000949 -0.000018 10 C 0.000045 0.000001 11 H -0.000015 0.000006 12 H -0.000020 0.000000 13 H 0.000000 0.000000 14 C -0.031482 -0.004703 15 H -0.003986 0.001081 16 C 0.000797 0.000042 17 H 0.000027 0.000001 18 H -0.000018 -0.000003 19 C 4.799927 0.390625 20 H 0.390625 0.585153 Mulliken atomic charges: 1 1 C -0.008794 2 C -0.073042 3 C -0.079487 4 C -0.008794 5 C -0.073042 6 H 0.079662 7 H 0.080206 8 H 0.079662 9 C -0.073653 10 C -0.159265 11 H 0.075047 12 H 0.076174 13 H 0.083151 14 C -0.073653 15 H 0.076174 16 C -0.159265 17 H 0.075047 18 H 0.083151 19 C -0.079487 20 H 0.080206 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008794 2 C 0.006620 3 C 0.000719 4 C -0.008794 5 C 0.006620 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002521 10 C -0.001067 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.002521 15 H 0.000000 16 C -0.001067 17 H 0.000000 18 H 0.000000 19 C 0.000719 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1768.3904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9325 YY= -50.9238 ZZ= -58.4697 XY= -0.6223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5095 YY= 2.5182 ZZ= -5.0277 XY= -0.6223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.9533 YYYY= -968.6983 ZZZZ= -47.4178 XXXY= -356.7110 XXXZ= 0.0000 YYYX= -359.8410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -348.4832 XXZZ= -226.1148 YYZZ= -191.1011 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -136.1590 N-N= 4.553072809315D+02 E-N=-1.795331833763D+03 KE= 3.762731403447D+02 Symmetry AG KE= 1.815960691930D+02 Symmetry BG KE= 7.824361731743D+00 Symmetry AU KE= 4.675855258692D+00 Symmetry BU KE= 1.821768541612D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 08 16:12:27 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:12:29 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:12:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:12:54 2004, MaxMem= 13107200 cpu: 22.0 (Enter C:\Gaussian\l716.exe) Dipole =-2.39808173D-13 7.94919686D-14 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050449056 0.000000000 0.000600404 2 6 -0.007222210 0.000000000 0.023922201 3 6 -0.038711925 0.000000000 0.029607093 4 6 0.050449056 0.000000000 -0.000600404 5 6 0.007222210 0.000000000 -0.023922201 6 1 0.001087825 0.000000000 0.001362934 7 1 0.000684630 0.000000000 0.001354262 8 1 -0.001087825 0.000000000 -0.001362934 9 6 0.010371564 0.000000000 0.002883901 10 6 -0.019232579 0.000000000 -0.013679788 11 1 0.006328869 0.000000000 0.008419931 12 1 0.001207371 0.000000000 0.001283269 13 1 0.019477152 0.000000000 0.010367899 14 6 -0.010371564 0.000000000 -0.002883901 15 1 -0.001207371 0.000000000 -0.001283269 16 6 0.019232579 0.000000000 0.013679788 17 1 -0.006328869 0.000000000 -0.008419931 18 1 -0.019477152 0.000000000 -0.010367899 19 6 0.038711925 0.000000000 -0.029607093 20 1 -0.000684630 0.000000000 -0.001354262 ------------------------------------------------------------------- Cartesian Forces: Max 0.050449056 RMS 0.015082284 Leave Link 716 at Tue Jun 08 16:12:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060703763 RMS 0.012881754 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946 Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322 Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293 Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908 Eigenvalues --- 0.34130 0.34130 0.34250 0.34250 0.37230 Eigenvalues --- 0.37230 0.42732 0.44617 0.47049 0.47458 Eigenvalues --- 0.49619 0.51718 0.56554 0.565541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46425486D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13670827 RMS(Int)= 0.00320982 Iteration 2 RMS(Cart)= 0.00461444 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392 R2 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233 R3 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170 R4 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344 R5 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840 R6 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170 R7 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470 R8 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392 R9 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233 R10 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840 R11 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344 R12 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377 R13 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866 R14 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345 R15 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615 R16 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866 R17 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377 R18 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345 R19 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615 R20 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470 A1 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824 A2 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375 A3 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119 A4 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669 A5 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793 A6 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857 A7 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275 A8 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947 A9 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097 A10 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375 A11 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119 A12 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824 A13 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793 A14 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669 A15 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857 A16 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416 A17 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457 A18 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445 A19 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105 A20 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942 A21 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271 A22 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457 A23 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416 A24 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445 A25 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105 A26 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942 A27 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271 A28 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275 A29 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097 A30 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060704 0.000450 NO RMS Force 0.012882 0.000300 NO Maximum Displacement 0.555066 0.001800 NO RMS Displacement 0.138473 0.001200 NO Predicted change in Energy=-1.887845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:12:57 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089504 0.000000 0.038967 2 6 0 -0.001255 0.000000 1.461795 3 6 0 1.252822 0.000000 2.105061 4 6 0 2.470930 0.000000 1.366756 5 6 0 2.382682 0.000000 -0.056072 6 1 0 -0.911320 0.000000 2.069920 7 1 0 1.290938 0.000000 3.202286 8 1 0 3.292747 0.000000 -0.664197 9 6 0 3.781239 0.000000 2.126590 10 6 0 5.030349 0.000000 1.624874 11 1 0 5.224033 0.000000 0.550258 12 1 0 3.658602 0.000000 3.219712 13 1 0 5.911417 0.000000 2.281189 14 6 0 -1.399812 0.000000 -0.720868 15 1 0 -1.277175 0.000000 -1.813990 16 6 0 -2.648922 0.000000 -0.219152 17 1 0 -2.842607 0.000000 0.855465 18 1 0 -3.529990 0.000000 -0.875467 19 6 0 1.128605 0.000000 -0.699339 20 1 0 1.090488 0.000000 -1.796563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425562 0.000000 3 C 2.463856 1.409433 0.000000 4 C 2.884241 2.474012 1.424389 0.000000 5 C 2.474012 2.826142 2.438664 1.425562 0.000000 6 H 2.190925 1.094548 2.164428 3.454571 3.920497 7 H 3.451407 2.167735 1.097886 2.182098 3.436394 8 H 3.454571 3.920497 3.439490 2.190925 1.094548 9 C 4.397820 3.840471 2.528509 1.514681 2.592292 10 C 5.359850 5.034247 3.807925 2.572401 3.136195 11 H 5.338080 5.304200 4.264732 2.871628 2.905325 12 H 4.915836 4.060152 2.651457 2.200912 3.515500 13 H 6.406139 5.969179 4.661924 3.559935 4.232583 14 C 1.514681 2.592292 3.875867 4.397820 3.840471 15 H 2.200912 3.515500 4.664745 4.915836 4.060152 16 C 2.572401 3.136195 4.541539 5.359850 5.034247 17 H 2.871628 2.905325 4.281825 5.338080 5.304200 18 H 3.559935 4.232583 5.635498 6.406139 5.969179 19 C 1.424389 2.438664 2.807150 2.463856 1.409433 20 H 2.182098 3.436394 3.905000 3.451407 2.167735 6 7 8 9 10 6 H 0.000000 7 H 2.476327 0.000000 8 H 5.014936 4.353956 0.000000 9 C 4.692902 2.712696 2.833217 0.000000 10 C 5.958314 4.058500 2.873866 1.346103 0.000000 11 H 6.320755 4.743679 2.281396 2.136932 1.091931 12 H 4.712347 2.367728 3.901103 1.099980 2.103616 13 H 6.826008 4.711395 3.941159 2.135781 1.098649 14 C 2.833217 4.757234 4.692902 5.911964 6.844668 15 H 3.901103 5.635444 4.712347 6.412155 7.184055 16 C 2.873866 5.218116 5.958314 6.844668 7.897572 17 H 2.281396 4.753290 6.320755 6.744709 7.910463 18 H 3.941159 6.314224 6.826008 7.903570 8.918022 19 C 3.439490 3.905000 2.164428 3.875867 4.541539 20 H 4.353956 5.002867 2.476327 4.757234 5.218116 11 12 13 14 15 11 H 0.000000 12 H 3.094603 0.000000 13 H 1.862423 2.440492 0.000000 14 C 6.744709 6.412155 7.903570 0.000000 15 H 6.917758 7.049827 8.273231 1.099980 0.000000 16 C 7.910463 7.184055 8.918022 1.346103 2.103616 17 H 8.072412 6.917758 8.869364 2.136932 3.094603 18 H 8.869364 8.273231 9.955132 2.135781 2.440492 19 C 4.281825 4.664745 5.635498 2.528509 2.651457 20 H 4.753290 5.635444 6.314224 2.712696 2.367728 16 17 18 19 20 16 C 0.000000 17 H 1.091931 0.000000 18 H 1.098649 1.862423 0.000000 19 C 3.807925 4.264732 4.661924 0.000000 20 H 4.058500 4.743679 4.711395 1.097886 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255368 -1.419330 0.000000 2 6 0 -1.077638 -0.914038 0.000000 3 6 0 -1.321037 0.474219 0.000000 4 6 0 -0.255368 1.419330 0.000000 5 6 0 1.077638 0.914038 0.000000 6 1 0 -1.927809 -1.603417 0.000000 7 1 0 -2.357853 0.835283 0.000000 8 1 0 1.927809 1.603417 0.000000 9 6 0 -0.593477 2.895792 0.000000 10 6 0 0.255368 3.940520 0.000000 11 1 0 1.339175 3.807567 0.000000 12 1 0 -1.673940 3.102087 0.000000 13 1 0 -0.110863 4.976331 0.000000 14 6 0 0.593477 -2.895792 0.000000 15 1 0 1.673940 -3.102087 0.000000 16 6 0 -0.255368 -3.940520 0.000000 17 1 0 -1.339175 -3.807567 0.000000 18 1 0 0.110863 -4.976331 0.000000 19 6 0 1.321037 -0.474219 0.000000 20 1 0 2.357853 -0.835283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6401826 0.6709339 0.5861773 Leave Link 202 at Tue Jun 08 16:12:59 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.4002278785 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:13:00 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1260 NPtTot= 160096 NUsed= 165807 NTot= 165823 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:13:04 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:13:05 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.328388664971 Leave Link 401 at Tue Jun 08 16:13:09 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165806 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382368. IEnd= 195359 IEndB= 195359 NGot= 13107200 MDV= 11256763 LenX= 11256763 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -374.578662413011 DIIS: error= 1.42D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -374.578662413011 IErMin= 1 ErrMin= 1.42D-01 ErrMax= 1.42D-01 EMaxC= 1.00D-01 BMatC= 1.47D+00 BMatP= 1.47D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.08D-01 MaxDP=9.38D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -382.226483661321 Delta-E= -7.647821248310 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.226483661321 IErMin= 2 ErrMin= 2.34D-02 ErrMax= 2.34D-02 EMaxC= 1.00D-01 BMatC= 5.54D-02 BMatP= 1.47D+00 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.242D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.185D-01 0.981D+00 Gap= -0.335 Goal= None Shift= 0.000 RMSDP=9.50D-03 MaxDP=1.13D-01 DE=-7.65D+00 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -382.280217142832 Delta-E= -0.053733481511 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.280217142832 IErMin= 3 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 5.54D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.683D-03 0.367D+00 0.633D+00 Coeff-En: 0.000D+00 0.126D+00 0.874D+00 Coeff: 0.593D-03 0.335D+00 0.664D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.92D-03 MaxDP=4.74D-02 DE=-5.37D-02 OVMax= 3.54D-02 Cycle 4 Pass 0 IDiag 1: E= -382.304181810412 Delta-E= -0.023964667580 Rises=F Damp=F DIIS: error= 7.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.304181810412 IErMin= 4 ErrMin= 7.30D-03 ErrMax= 7.30D-03 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.30D-02 Coeff-Com: 0.854D-03 0.197D+00 0.394D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.792D-03 0.183D+00 0.365D+00 0.451D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=3.09D-02 DE=-2.40D-02 OVMax= 2.39D-02 Cycle 5 Pass 0 IDiag 1: E= -382.306959584384 Delta-E= -0.002777773972 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.306959584384 IErMin= 5 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.330D-05 0.977D-02 0.351D-01 0.250D+00 0.706D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.913D-01 0.909D+00 Coeff: 0.322D-05 0.954D-02 0.342D-01 0.246D+00 0.710D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=8.38D-03 DE=-2.78D-03 OVMax= 7.06D-03 Cycle 6 Pass 0 IDiag 1: E= -382.307243958049 Delta-E= -0.000284373665 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.307243958049 IErMin= 6 ErrMin= 3.80D-04 ErrMax= 3.80D-04 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.291D-04-0.493D-03 0.750D-02 0.127D+00 0.402D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.290D-04-0.491D-03 0.747D-02 0.126D+00 0.401D+00 0.466D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=9.38D-04 DE=-2.84D-04 OVMax= 8.70D-04 Cycle 7 Pass 0 IDiag 1: E= -382.307254768074 Delta-E= -0.000010810026 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.307254768074 IErMin= 7 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-05-0.219D-03 0.115D-02 0.241D-01 0.742D-01 0.106D+00 Coeff-Com: 0.794D+00 Coeff: -0.475D-05-0.219D-03 0.115D-02 0.241D-01 0.742D-01 0.106D+00 Coeff: 0.794D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=6.91D-05 DE=-1.08D-05 OVMax= 1.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -382.307287271360 Delta-E= -0.000032503285 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.307287271360 IErMin= 1 ErrMin= 6.94D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=6.91D-05 DE=-3.25D-05 OVMax= 2.98D-05 Cycle 9 Pass 1 IDiag 1: E= -382.307287272862 Delta-E= -0.000000001502 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.307287272862 IErMin= 2 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D+00 0.528D+00 Coeff: 0.472D+00 0.528D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.82D-05 DE=-1.50D-09 OVMax= 2.57D-05 Cycle 10 Pass 1 IDiag 1: E= -382.307287277166 Delta-E= -0.000000004304 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.307287277166 IErMin= 3 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.198D+00 0.674D+00 Coeff: 0.128D+00 0.198D+00 0.674D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=5.19D-06 DE=-4.30D-09 OVMax= 3.96D-06 Cycle 11 Pass 1 IDiag 1: E= -382.307287277239 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.307287277239 IErMin= 4 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 8.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.306D-01 0.386D+00 0.588D+00 Coeff: -0.438D-02 0.306D-01 0.386D+00 0.588D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.83D-06 DE=-7.29D-11 OVMax= 2.31D-06 Cycle 12 Pass 1 IDiag 1: E= -382.307287277268 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.307287277268 IErMin= 5 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.112D-01 0.202D+00 0.362D+00 0.432D+00 Coeff: -0.681D-02 0.112D-01 0.202D+00 0.362D+00 0.432D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=7.85D-07 DE=-2.84D-11 OVMax= 5.75D-07 Cycle 13 Pass 1 IDiag 1: E= -382.307287277274 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.307287277274 IErMin= 6 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 4.18D-14 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.281D-03 0.196D-01 0.532D-01 0.137D+00 0.792D+00 Coeff: -0.185D-02 0.281D-03 0.196D-01 0.532D-01 0.137D+00 0.792D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=4.83D-08 DE=-6.03D-12 OVMax= 8.77D-08 SCF Done: E(RB+HF-LYP) = -382.307287277 A.U. after 13 cycles Convg = 0.4777D-08 -V/T = 2.0174 S**2 = 0.0000 KE= 3.757700044038D+02 PE=-1.771383379551D+03 EE= 5.699058599914D+02 Leave Link 502 at Tue Jun 08 16:14:01 2004, MaxMem= 13107200 cpu: 51.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:14:02 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:14:03 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:14:26 2004, MaxMem= 13107200 cpu: 21.0 (Enter C:\Gaussian\l716.exe) Dipole =-7.10542736D-15 6.41708908D-14 3.23689085D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006673849 0.000000000 -0.001053703 2 6 0.007244427 0.000000000 -0.003451400 3 6 -0.004189825 0.000000000 -0.004203810 4 6 0.006673849 0.000000000 0.001053703 5 6 -0.007244427 0.000000000 0.003451400 6 1 -0.002814551 0.000000000 0.000810261 7 1 0.000575323 0.000000000 0.000680151 8 1 0.002814551 0.000000000 -0.000810261 9 6 -0.005472000 0.000000000 -0.002538937 10 6 -0.004872882 0.000000000 0.001339466 11 1 0.001585819 0.000000000 -0.003557871 12 1 -0.000758761 0.000000000 0.000649265 13 1 -0.001915679 0.000000000 -0.001080660 14 6 0.005472000 0.000000000 0.002538937 15 1 0.000758761 0.000000000 -0.000649265 16 6 0.004872882 0.000000000 -0.001339466 17 1 -0.001585819 0.000000000 0.003557871 18 1 0.001915679 0.000000000 0.001080660 19 6 0.004189825 0.000000000 0.004203810 20 1 -0.000575323 0.000000000 -0.000680151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244427 RMS 0.002814126 Leave Link 716 at Tue Jun 08 16:14:27 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012497199 RMS 0.002866200 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.89D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01869 0.01933 0.01935 Eigenvalues --- 0.01935 0.02216 0.02216 0.02216 0.02324 Eigenvalues --- 0.02384 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.21996 0.22000 0.22895 Eigenvalues --- 0.22955 0.24305 0.25000 0.25877 0.33293 Eigenvalues --- 0.33342 0.33857 0.33871 0.33908 0.34111 Eigenvalues --- 0.34130 0.34213 0.34250 0.35301 0.37230 Eigenvalues --- 0.38391 0.42926 0.44774 0.47095 0.48701 Eigenvalues --- 0.49652 0.54231 0.56554 0.579271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.54293167D-04. Quartic linear search produced a step of -0.17297. Iteration 1 RMS(Cart)= 0.03321206 RMS(Int)= 0.00014447 Iteration 2 RMS(Cart)= 0.00024151 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540 R2 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221 R3 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845 R4 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197 R5 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511 R6 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845 R7 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642 R8 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540 R9 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221 R10 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511 R11 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197 R12 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861 R13 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045 R14 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273 R15 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169 R16 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045 R17 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861 R18 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273 R19 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169 R20 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642 A1 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640 A2 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962 A3 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716 A4 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652 A5 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313 A6 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354 A7 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704 A8 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521 A9 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094 A10 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962 A11 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716 A12 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640 A13 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313 A14 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652 A15 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354 A16 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981 A17 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299 A18 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039 A19 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777 A20 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449 A21 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092 A22 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299 A23 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981 A24 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039 A25 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777 A26 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449 A27 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092 A28 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704 A29 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094 A30 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012497 0.000450 NO RMS Force 0.002866 0.000300 NO Maximum Displacement 0.114122 0.001800 NO RMS Displacement 0.033328 0.001200 NO Predicted change in Energy=-8.392524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:14:29 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075073 0.000000 0.029157 2 6 0 -0.005728 0.000000 1.448514 3 6 0 1.234546 0.000000 2.105135 4 6 0 2.456500 0.000000 1.376565 5 6 0 2.387154 0.000000 -0.042792 6 1 0 -0.929540 0.000000 2.042146 7 1 0 1.264765 0.000000 3.203511 8 1 0 3.310967 0.000000 -0.636424 9 6 0 3.752053 0.000000 2.130073 10 6 0 4.986752 0.000000 1.600764 11 1 0 5.163643 0.000000 0.518282 12 1 0 3.637110 0.000000 3.224982 13 1 0 5.877657 0.000000 2.239628 14 6 0 -1.370626 0.000000 -0.724350 15 1 0 -1.255684 0.000000 -1.819260 16 6 0 -2.605325 0.000000 -0.195042 17 1 0 -2.782216 0.000000 0.887440 18 1 0 -3.496230 0.000000 -0.833906 19 6 0 1.146881 0.000000 -0.699413 20 1 0 1.116662 0.000000 -1.797789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.454544 1.403364 0.000000 4 C 2.867817 2.463279 1.422669 0.000000 5 C 2.463279 2.819553 2.437642 1.421050 0.000000 6 H 2.186833 1.098102 2.165002 3.450835 3.917579 7 H 3.445532 2.166603 1.098792 2.181276 3.434857 8 H 3.450835 3.917579 3.439138 2.186833 1.098102 9 C 4.365861 3.819088 2.517630 1.498743 2.565986 10 C 5.300191 4.994800 3.785953 2.540165 3.075579 11 H 5.261501 5.252402 4.237441 2.839942 2.832612 12 H 4.898327 4.052913 2.650731 2.193282 3.498676 13 H 6.349896 5.936335 4.645059 3.528341 4.170497 14 C 1.498743 2.565986 3.846155 4.365861 3.819088 15 H 2.193282 3.498676 4.647808 4.898327 4.052913 16 C 2.540165 3.075579 4.476095 5.300191 4.994800 17 H 2.839942 2.832612 4.197280 5.261501 5.252402 18 H 3.528341 4.170497 5.569399 6.349896 5.936335 19 C 1.422669 2.437642 2.805918 2.454544 1.403364 20 H 2.181276 3.434857 3.904704 3.445532 2.166603 6 7 8 9 10 6 H 0.000000 7 H 2.482689 0.000000 8 H 5.015639 4.351096 0.000000 9 C 4.682418 2.709035 2.801439 0.000000 10 C 5.932734 4.052405 2.795222 1.343372 0.000000 11 H 6.280847 4.734100 2.183061 2.142535 1.096840 12 H 4.717351 2.372442 3.875154 1.100926 2.111780 13 H 6.810061 4.712520 3.854811 2.128426 1.096293 14 C 2.801439 4.730051 4.682418 5.864262 6.769225 15 H 3.875154 5.619688 4.717351 6.377668 7.117904 16 C 2.795222 5.150511 5.932734 6.769225 7.801574 17 H 2.183061 4.662858 6.280847 6.651376 7.801647 18 H 3.854811 6.242420 6.810061 7.830886 8.825452 19 C 3.439138 3.904704 2.165002 3.846155 4.476095 20 H 4.351096 5.003492 2.482689 4.730051 5.150511 11 12 13 14 15 11 H 0.000000 12 H 3.107495 0.000000 13 H 1.863558 2.447646 0.000000 14 C 6.651376 6.377668 7.830886 0.000000 15 H 6.831680 7.027361 8.207260 1.100926 0.000000 16 C 7.801647 7.117904 8.825452 1.343372 2.111780 17 H 7.954430 6.831680 8.764805 2.142535 3.107495 18 H 8.764805 8.207260 9.864906 2.128426 2.447646 19 C 4.197280 4.647808 5.569399 2.517630 2.650731 20 H 4.662858 5.619688 6.242420 2.709035 2.372442 16 17 18 19 20 16 C 0.000000 17 H 1.096840 0.000000 18 H 1.096293 1.863558 0.000000 19 C 3.785953 4.237441 4.645059 0.000000 20 H 4.052405 4.734100 4.712520 1.098792 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268076 -1.408626 0.000000 2 6 0 -1.066886 -0.921533 0.000000 3 6 0 -1.326212 0.457662 0.000000 4 6 0 -0.268076 1.408626 0.000000 5 6 0 1.066886 0.921533 0.000000 6 1 0 -1.907748 -1.627776 0.000000 7 1 0 -2.366230 0.812212 0.000000 8 1 0 1.907748 1.627776 0.000000 9 6 0 -0.603540 2.869343 0.000000 10 6 0 0.268076 3.891564 0.000000 11 1 0 1.354327 3.739524 0.000000 12 1 0 -1.683290 3.084232 0.000000 13 1 0 -0.077886 4.931838 0.000000 14 6 0 0.603540 -2.869343 0.000000 15 1 0 1.683290 -3.084232 0.000000 16 6 0 -0.268076 -3.891564 0.000000 17 1 0 -1.354327 -3.739524 0.000000 18 1 0 0.077886 -4.931838 0.000000 19 6 0 1.326212 -0.457662 0.000000 20 1 0 2.366230 -0.812212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197261 0.6852470 0.5967332 Leave Link 202 at Tue Jun 08 16:14:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8562442605 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:14:31 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:14:35 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:14:37 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.333172885609 Leave Link 401 at Tue Jun 08 16:14:39 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.307708924848 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.307708924848 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.69D-04 MaxDP=5.18D-03 OVMax= 4.86D-03 Cycle 2 Pass 0 IDiag 1: E= -382.308209678946 Delta-E= -0.000500754098 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308209678946 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: -0.219D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.218D-01 0.102D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.65D-03 DE=-5.01D-04 OVMax= 2.26D-03 Cycle 3 Pass 0 IDiag 1: E= -382.308189160578 Delta-E= 0.000020518368 Rises=F Damp=F DIIS: error= 7.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308209678946 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 7.80D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.50D-06 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.447D-01 0.676D+00 0.369D+00 Coeff-En: 0.000D+00 0.712D+00 0.288D+00 Coeff: -0.118D-01 0.703D+00 0.309D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.04D-05 MaxDP=2.24D-03 DE= 2.05D-05 OVMax= 1.75D-03 Cycle 4 Pass 0 IDiag 1: E= -382.308221287818 Delta-E= -0.000032127240 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308221287818 IErMin= 4 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.183D+00 0.173D-01 0.815D+00 Coeff: -0.145D-01 0.183D+00 0.173D-01 0.815D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.79D-04 DE=-3.21D-05 OVMax= 1.98D-04 Cycle 5 Pass 0 IDiag 1: E= -382.308221638933 Delta-E= -0.000000351115 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308221638933 IErMin= 5 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-03-0.536D-02-0.461D-01 0.430D+00 0.623D+00 Coeff: -0.909D-03-0.536D-02-0.461D-01 0.430D+00 0.623D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-3.51D-07 OVMax= 4.80D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -382.308239814258 Delta-E= -0.000018175325 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308239814258 IErMin= 1 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-1.82D-05 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 1: E= -382.308239815622 Delta-E= -0.000000001364 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308239815622 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.792D+00 Coeff: 0.208D+00 0.792D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=7.78D-06 DE=-1.36D-09 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: E= -382.308239815652 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308239815652 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.487D+00 0.502D+00 Coeff: 0.118D-01 0.487D+00 0.502D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.12D-06 DE=-2.94D-11 OVMax= 3.63D-06 Cycle 9 Pass 1 IDiag 1: E= -382.308239815797 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308239815797 IErMin= 4 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-02 0.213D+00 0.263D+00 0.531D+00 Coeff: -0.768D-02 0.213D+00 0.263D+00 0.531D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=1.42D-06 DE=-1.46D-10 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308239815804 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308239815804 IErMin= 5 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 5.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.590D-01 0.785D-01 0.289D+00 0.578D+00 Coeff: -0.429D-02 0.590D-01 0.785D-01 0.289D+00 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.25D-07 DE=-6.37D-12 OVMax= 2.81D-07 Cycle 11 Pass 1 IDiag 1: E= -382.308239815803 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308239815804 IErMin= 6 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 5.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.106D-01 0.141D-01 0.909D-01 0.255D+00 0.631D+00 Coeff: -0.142D-02 0.106D-01 0.141D-01 0.909D-01 0.255D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.67D-08 DE= 2.27D-13 OVMax= 2.64D-08 SCF Done: E(RB+HF-LYP) = -382.308239816 A.U. after 11 cycles Convg = 0.3590D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758429907345D+02 PE=-1.776332173648D+03 EE= 5.723246988376D+02 Leave Link 502 at Tue Jun 08 16:15:27 2004, MaxMem= 13107200 cpu: 46.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:15:29 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:15:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:15:53 2004, MaxMem= 13107200 cpu: 22.0 (Enter C:\Gaussian\l716.exe) Dipole = 9.94759830D-14-5.48450174D-14 6.23601372D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212439 0.000000000 -0.000911533 2 6 0.001493429 0.000000000 0.000294042 3 6 -0.001304505 0.000000000 -0.000941842 4 6 0.001212439 0.000000000 0.000911533 5 6 -0.001493429 0.000000000 -0.000294042 6 1 0.000254213 0.000000000 -0.000411381 7 1 0.000476932 0.000000000 -0.000133704 8 1 -0.000254213 0.000000000 0.000411381 9 6 -0.001981415 0.000000000 0.000565712 10 6 0.000596059 0.000000000 -0.000703609 11 1 0.000318405 0.000000000 0.000800233 12 1 0.000555196 0.000000000 -0.000353840 13 1 0.000153401 0.000000000 -0.000359426 14 6 0.001981415 0.000000000 -0.000565712 15 1 -0.000555196 0.000000000 0.000353840 16 6 -0.000596059 0.000000000 0.000703609 17 1 -0.000318405 0.000000000 -0.000800233 18 1 -0.000153401 0.000000000 0.000359426 19 6 0.001304505 0.000000000 0.000941842 20 1 -0.000476932 0.000000000 0.000133704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981415 RMS 0.000685808 Leave Link 716 at Tue Jun 08 16:15:54 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001093215 RMS 0.000387988 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.13D+00 RLast= 7.24D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01873 0.01936 0.01940 Eigenvalues --- 0.01940 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02384 0.02405 0.02430 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.15581 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16258 0.21858 0.22000 0.22238 Eigenvalues --- 0.22956 0.24433 0.25000 0.25479 0.33127 Eigenvalues --- 0.33293 0.33808 0.33871 0.33908 0.34116 Eigenvalues --- 0.34130 0.34166 0.34250 0.36823 0.37230 Eigenvalues --- 0.38297 0.42918 0.44750 0.47041 0.48224 Eigenvalues --- 0.49645 0.50602 0.56554 0.587441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14872098D-05. Quartic linear search produced a step of 0.00124. Iteration 1 RMS(Cart)= 0.00225699 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495 R2 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043 R3 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743 R4 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004 R5 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402 R6 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743 R7 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611 R8 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495 R9 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043 R10 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402 R11 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004 R12 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040 R13 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928 R14 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076 R15 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140 R16 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928 R17 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040 R18 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076 R19 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140 R20 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611 A1 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757 A2 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603 A3 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959 A4 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933 A5 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026 A6 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360 A7 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783 A8 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804 A9 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732 A10 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603 A11 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959 A12 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757 A13 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026 A14 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933 A15 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360 A16 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921 A17 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656 A18 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741 A19 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016 A20 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577 A21 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726 A22 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656 A23 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921 A24 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741 A25 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016 A26 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577 A27 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726 A28 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783 A29 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732 A30 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.007711 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-2.575414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:15:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075669 0.000000 0.027130 2 6 0 -0.004435 0.000000 1.446158 3 6 0 1.233966 0.000000 2.104127 4 6 0 2.457096 0.000000 1.378592 5 6 0 2.385861 0.000000 -0.040436 6 1 0 -0.928670 0.000000 2.038065 7 1 0 1.265674 0.000000 3.202301 8 1 0 3.310097 0.000000 -0.632343 9 6 0 3.751959 0.000000 2.131404 10 6 0 4.987126 0.000000 1.600773 11 1 0 5.165601 0.000000 0.519608 12 1 0 3.641177 0.000000 3.226122 13 1 0 5.879208 0.000000 2.237722 14 6 0 -1.370532 0.000000 -0.725682 15 1 0 -1.259750 0.000000 -1.820399 16 6 0 -2.605699 0.000000 -0.195050 17 1 0 -2.784174 0.000000 0.886114 18 1 0 -3.497782 0.000000 -0.832000 19 6 0 1.147461 0.000000 -0.698405 20 1 0 1.115753 0.000000 -1.796579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420815 0.000000 3 C 2.455414 1.402340 0.000000 4 C 2.870775 2.462458 1.422129 0.000000 5 C 2.462458 2.814867 2.434341 1.420815 0.000000 6 H 2.184369 1.097527 2.163644 3.449394 3.912325 7 H 3.446870 2.167306 1.098632 2.178394 3.430767 8 H 3.449394 3.912325 3.434907 2.184369 1.097527 9 C 4.367918 3.818384 2.518141 1.497797 2.565758 10 C 5.301721 4.993954 3.786763 2.539766 3.075734 11 H 5.264356 5.252405 4.238922 2.841452 2.835596 12 H 4.903926 4.056939 2.655850 2.194405 3.499460 13 H 6.351951 5.936651 4.647164 3.528308 4.170549 14 C 1.497797 2.565758 3.845937 4.367918 3.818384 15 H 2.194405 3.499460 4.649788 4.903926 4.056939 16 C 2.539766 3.075734 4.475404 5.301721 4.993954 17 H 2.841452 2.835596 4.198691 5.264356 5.252405 18 H 3.528308 4.170549 5.568687 6.351951 5.936651 19 C 1.422129 2.434341 2.803866 2.455414 1.402340 20 H 2.178394 3.430767 3.902497 3.446870 2.167306 6 7 8 9 10 6 H 0.000000 7 H 2.484068 0.000000 8 H 5.009813 4.345591 0.000000 9 C 4.681560 2.707108 2.798847 0.000000 10 C 5.931936 4.051431 2.792710 1.344324 0.000000 11 H 6.280593 4.733526 2.184007 2.143892 1.095797 12 H 4.721756 2.375623 3.872643 1.100308 2.110293 13 H 6.810805 4.713291 3.851962 2.129904 1.096137 14 C 2.798847 4.730607 4.681560 5.865395 6.769949 15 H 3.872643 5.621858 4.721756 6.382318 7.122351 16 C 2.792710 5.150682 5.931936 6.769949 7.802305 17 H 2.184007 4.665404 6.280593 6.653705 7.804091 18 H 3.851962 6.242283 6.810805 7.832018 8.826779 19 C 3.434907 3.902497 2.163644 3.845937 4.475404 20 H 4.345591 5.001128 2.484068 4.730607 5.150682 11 12 13 14 15 11 H 0.000000 12 H 3.106297 0.000000 13 H 1.860417 2.446572 0.000000 14 C 6.653705 6.382318 7.832018 0.000000 15 H 6.838185 7.034662 8.211765 1.100308 0.000000 16 C 7.804091 7.122351 8.826779 1.344324 2.110293 17 H 7.958219 6.838185 8.768184 2.143892 3.106297 18 H 8.768184 8.211765 9.866668 2.129904 2.446572 19 C 4.198691 4.649788 5.568687 2.518141 2.655850 20 H 4.665404 5.621858 6.242283 2.707108 2.375623 16 17 18 19 20 16 C 0.000000 17 H 1.095797 0.000000 18 H 1.096137 1.860417 0.000000 19 C 3.786763 4.238922 4.647164 0.000000 20 H 4.051431 4.733526 4.713291 1.098632 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269394 -1.409881 0.000000 2 6 0 -1.064541 -0.920664 0.000000 3 6 0 -1.325279 0.457223 0.000000 4 6 0 -0.269394 1.409881 0.000000 5 6 0 1.064541 0.920664 0.000000 6 1 0 -1.904102 -1.627560 0.000000 7 1 0 -2.364552 0.813460 0.000000 8 1 0 1.904102 1.627560 0.000000 9 6 0 -0.603943 2.869838 0.000000 10 6 0 0.269394 3.891840 0.000000 11 1 0 1.354810 3.741364 0.000000 12 1 0 -1.682208 3.088979 0.000000 13 1 0 -0.074065 4.932778 0.000000 14 6 0 0.603943 -2.869838 0.000000 15 1 0 1.682208 -3.088979 0.000000 16 6 0 -0.269394 -3.891840 0.000000 17 1 0 -1.354810 -3.741364 0.000000 18 1 0 0.074065 -4.932778 0.000000 19 6 0 1.325279 -0.457223 0.000000 20 1 0 2.364552 -0.813460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274632 0.6850019 0.5966762 Leave Link 202 at Tue Jun 08 16:15:57 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.9276799561 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:15:58 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:16:02 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:16:03 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:16:04 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308261290974 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308261290974 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 2.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=5.41D-04 OVMax= 7.15D-04 Cycle 2 Pass 1 IDiag 1: E= -382.308265597552 Delta-E= -0.000004306578 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308265597552 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.103D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.19D-04 DE=-4.31D-06 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: E= -382.308265458340 Delta-E= 0.000000139212 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308265597552 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.659D+00 0.379D+00 Coeff: -0.374D-01 0.659D+00 0.379D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=2.39D-04 DE= 1.39D-07 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: E= -382.308265696242 Delta-E= -0.000000237902 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308265696242 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.218D+00 0.165D+00 0.631D+00 Coeff: -0.141D-01 0.218D+00 0.165D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.60D-05 DE=-2.38D-07 OVMax= 7.80D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308265698517 Delta-E= -0.000000002275 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308265698517 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 9.62D-11 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.804D-02 0.269D-01 0.196D+00 0.770D+00 Coeff: -0.120D-02 0.804D-02 0.269D-01 0.196D+00 0.770D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.79D-06 DE=-2.28D-09 OVMax= 2.90D-06 Cycle 6 Pass 1 IDiag 1: E= -382.308265698656 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308265698656 IErMin= 6 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 9.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.455D-02 0.616D-02 0.591D-01 0.335D+00 0.604D+00 Coeff: 0.179D-04-0.455D-02 0.616D-02 0.591D-01 0.335D+00 0.604D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=1.14D-06 DE=-1.38D-10 OVMax= 1.02D-06 Cycle 7 Pass 1 IDiag 1: E= -382.308265698665 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308265698665 IErMin= 7 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.274D-02 0.851D-03 0.112D-01 0.926D-01 0.277D+00 Coeff-Com: 0.621D+00 Coeff: 0.101D-03-0.274D-02 0.851D-03 0.112D-01 0.926D-01 0.277D+00 Coeff: 0.621D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.52D-07 DE=-9.89D-12 OVMax= 2.10D-07 Cycle 8 Pass 1 IDiag 1: E= -382.308265698667 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.308265698667 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 6.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04-0.330D-03-0.155D-03-0.207D-02-0.288D-02 0.289D-01 Coeff-Com: 0.160D+00 0.816D+00 Coeff: 0.236D-04-0.330D-03-0.155D-03-0.207D-02-0.288D-02 0.289D-01 Coeff: 0.160D+00 0.816D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=4.37D-08 DE=-1.14D-12 OVMax= 2.06D-08 SCF Done: E(RB+HF-LYP) = -382.308265699 A.U. after 8 cycles Convg = 0.3630D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758490161994D+02 PE=-1.776471729628D+03 EE= 5.723867677741D+02 Leave Link 502 at Tue Jun 08 16:16:52 2004, MaxMem= 13107200 cpu: 47.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:16:53 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:16:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:17:18 2004, MaxMem= 13107200 cpu: 22.0 (Enter C:\Gaussian\l716.exe) Dipole = 2.75335310D-14-5.10702591D-15 3.43345280D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337880 0.000000000 -0.000257565 2 6 0.000123436 0.000000000 0.000332546 3 6 -0.000350304 0.000000000 0.000013792 4 6 0.000337880 0.000000000 0.000257565 5 6 -0.000123436 0.000000000 -0.000332546 6 1 -0.000050879 0.000000000 0.000049348 7 1 -0.000024842 0.000000000 0.000022766 8 1 0.000050879 0.000000000 -0.000049348 9 6 -0.000094752 0.000000000 -0.000253413 10 6 -0.000211535 0.000000000 0.000216920 11 1 0.000079182 0.000000000 -0.000124616 12 1 0.000095722 0.000000000 0.000089006 13 1 0.000070076 0.000000000 0.000019933 14 6 0.000094752 0.000000000 0.000253413 15 1 -0.000095722 0.000000000 -0.000089006 16 6 0.000211535 0.000000000 -0.000216920 17 1 -0.000079182 0.000000000 0.000124616 18 1 -0.000070076 0.000000000 -0.000019933 19 6 0.000350304 0.000000000 -0.000013792 20 1 0.000024842 0.000000000 -0.000022766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350304 RMS 0.000146581 Leave Link 716 at Tue Jun 08 16:17:19 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310258 RMS 0.000081801 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.00D+00 RLast= 1.54D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01937 Eigenvalues --- 0.01937 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.14174 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16217 0.16406 0.22000 0.22066 0.22431 Eigenvalues --- 0.22954 0.23613 0.25000 0.25600 0.33293 Eigenvalues --- 0.33381 0.33871 0.33873 0.33908 0.34108 Eigenvalues --- 0.34130 0.34153 0.34250 0.37230 0.37338 Eigenvalues --- 0.38732 0.42902 0.44761 0.46229 0.48786 Eigenvalues --- 0.49643 0.52269 0.56554 0.600361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70897706D-06. Quartic linear search produced a step of 0.01022. Iteration 1 RMS(Cart)= 0.00040503 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559 R2 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007 R3 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804 R4 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972 R5 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420 R6 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804 R7 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617 R8 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559 R9 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007 R10 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420 R11 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972 R12 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030 R13 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947 R14 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112 R15 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157 R16 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947 R17 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030 R18 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112 R19 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157 R20 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617 A1 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744 A2 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581 A3 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994 A4 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935 A5 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029 A6 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355 A7 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802 A8 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792 A9 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725 A10 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581 A11 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994 A12 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744 A13 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029 A14 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935 A15 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355 A16 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947 A17 1.99656 0.00007 0.00004 0.00065 0.00069 1.99725 A18 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647 A19 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059 A20 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583 A21 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676 A22 1.99656 0.00007 0.00004 0.00065 0.00069 1.99725 A23 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947 A24 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647 A25 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059 A26 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583 A27 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676 A28 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802 A29 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725 A30 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-8.566161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:17:20 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233680 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378785 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632568 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642151 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260724 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147747 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:17:22 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:17:25 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:17:29 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:17:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:17:31 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266398777 DIIS: error= 2.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266398777 IErMin= 1 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.08D-04 OVMax= 1.66D-04 Cycle 2 Pass 1 IDiag 1: E= -382.308266571498 Delta-E= -0.000000172721 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266571498 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01 0.949D+00 Coeff: 0.506D-01 0.949D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=7.27D-05 DE=-1.73D-07 OVMax= 3.67D-05 Cycle 3 Pass 1 IDiag 1: E= -382.308266565861 Delta-E= 0.000000005638 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308266571498 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.590D+00 0.442D+00 Coeff: -0.320D-01 0.590D+00 0.442D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=5.80D-05 DE= 5.64D-09 OVMax= 5.15D-05 Cycle 4 Pass 1 IDiag 1: E= -382.308266579457 Delta-E= -0.000000013596 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579457 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.284D+00 0.256D+00 0.481D+00 Coeff: -0.202D-01 0.284D+00 0.256D+00 0.481D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=9.11D-06 DE=-1.36D-08 OVMax= 7.13D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308266579955 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579955 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.498D-01 0.609D-01 0.172D+00 0.722D+00 Coeff: -0.467D-02 0.498D-01 0.609D-01 0.172D+00 0.722D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=1.39D-06 DE=-4.98D-10 OVMax= 1.31D-06 Cycle 6 Pass 1 IDiag 1: E= -382.308266579966 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308266579966 IErMin= 6 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.467D-02 0.313D-02 0.272D-01 0.315D+00 0.659D+00 Coeff: -0.187D-03-0.467D-02 0.313D-02 0.272D-01 0.315D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=3.48D-07 DE=-1.14D-11 OVMax= 4.40D-07 Cycle 7 Pass 1 IDiag 1: E= -382.308266579968 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308266579968 IErMin= 7 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 4.49D-14 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.397D-02-0.130D-02 0.379D-02 0.935D-01 0.254D+00 Coeff-Com: 0.654D+00 Coeff: 0.127D-03-0.397D-02-0.130D-02 0.379D-02 0.935D-01 0.254D+00 Coeff: 0.654D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=6.27D-08 DE=-1.82D-12 OVMax= 2.96D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 7 cycles Convg = 0.5740D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473468692D+02 PE=-1.776414685714D+03 EE= 5.723597434490D+02 Leave Link 502 at Tue Jun 08 16:18:16 2004, MaxMem= 13107200 cpu: 44.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:18:17 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:18:18 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:18:41 2004, MaxMem= 13107200 cpu: 21.0 (Enter C:\Gaussian\l716.exe) Dipole =-1.15463195D-14-5.61772850D-14-2.24339939D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019787 0.000000000 -0.000045553 2 6 -0.000034427 0.000000000 0.000010835 3 6 0.000018420 0.000000000 -0.000002484 4 6 0.000019787 0.000000000 0.000045553 5 6 0.000034427 0.000000000 -0.000010835 6 1 0.000001274 0.000000000 -0.000004742 7 1 -0.000007903 0.000000000 0.000003789 8 1 -0.000001274 0.000000000 0.000004742 9 6 -0.000036725 0.000000000 -0.000041436 10 6 0.000011638 0.000000000 -0.000002812 11 1 0.000008882 0.000000000 0.000013224 12 1 -0.000002924 0.000000000 0.000008563 13 1 -0.000004773 0.000000000 0.000007231 14 6 0.000036725 0.000000000 0.000041436 15 1 0.000002924 0.000000000 -0.000008563 16 6 -0.000011638 0.000000000 0.000002812 17 1 -0.000008882 0.000000000 -0.000013224 18 1 0.000004773 0.000000000 -0.000007231 19 6 -0.000018420 0.000000000 0.000002484 20 1 0.000007903 0.000000000 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045553 RMS 0.000016161 Leave Link 716 at Tue Jun 08 16:18:42 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035476 RMS 0.000010163 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.03D+00 RLast= 2.60D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01936 Eigenvalues --- 0.01936 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.13775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16098 0.16730 0.21821 0.22000 0.22117 Eigenvalues --- 0.22954 0.23313 0.25000 0.25742 0.33293 Eigenvalues --- 0.33293 0.33850 0.33871 0.33908 0.34075 Eigenvalues --- 0.34130 0.34138 0.34250 0.37230 0.37380 Eigenvalues --- 0.38430 0.42903 0.44761 0.47537 0.48611 Eigenvalues --- 0.49643 0.51872 0.56554 0.608321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44054967D-08. Quartic linear search produced a step of 0.05249. Iteration 1 RMS(Cart)= 0.00013411 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562 R2 2.83007 -0.00003 -0.00002 -0.00010 -0.00012 2.82995 R3 2.68804 0.00001 0.00003 -0.00001 0.00003 2.68806 R4 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976 R5 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419 R6 2.68804 0.00001 0.00003 -0.00001 0.00003 2.68806 R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R8 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562 R9 2.83007 -0.00003 -0.00002 -0.00010 -0.00012 2.82995 R10 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419 R11 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976 R12 2.54030 0.00002 -0.00001 0.00004 0.00003 2.54033 R13 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949 R14 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110 R15 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157 R16 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949 R17 2.54030 0.00002 -0.00001 0.00004 0.00003 2.54033 R18 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110 R19 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741 A2 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580 A3 2.07994 0.00000 0.00002 0.00002 0.00003 2.07997 A4 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932 A5 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A6 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357 A7 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806 A8 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787 A9 2.07725 0.00000 0.00000 0.00001 0.00001 2.07725 A10 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580 A11 2.07994 0.00000 0.00002 0.00002 0.00003 2.07997 A12 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741 A13 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A14 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932 A15 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357 A16 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964 A17 1.99725 -0.00002 0.00004 -0.00009 -0.00005 1.99719 A18 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07635 A19 2.14059 0.00002 0.00002 0.00009 0.00012 2.14071 A20 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576 A21 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671 A22 1.99725 -0.00002 0.00004 -0.00009 -0.00005 1.99719 A23 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964 A24 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07635 A25 2.14059 0.00002 0.00002 0.00009 0.00012 2.14071 A26 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576 A27 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671 A28 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806 A29 2.07725 0.00000 0.00000 0.00001 0.00001 2.07725 A30 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.903173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 ! ! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 ! ! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.857 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.0174 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 ! ! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 ! ! A14 A(4,5,19) 120.857 -DE/DX = 0.0 ! ! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 ! ! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 ! ! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 ! ! A19 A(9,10,11) 122.647 -DE/DX = 0.0 ! ! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 ! ! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 ! ! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 ! ! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 ! ! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 ! ! A25 A(14,16,17) 122.647 -DE/DX = 0.0 ! ! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 ! ! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 ! ! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 ! ! A29 A(1,19,20) 119.0174 -DE/DX = 0.0 ! ! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 0.482 Angstoms. Leave Link 103 at Tue Jun 08 16:18:45 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233680 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378785 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632568 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642151 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260724 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147747 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:18:47 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077156 3 C -0.076609 4 C -0.004513 5 C -0.077156 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9930 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288159D+02 E-N=-1.776414687171D+03 KE= 3.758473468692D+02 Symmetry AG KE= 1.814054756789D+02 Symmetry BG KE= 7.823291433757D+00 Symmetry AU KE= 4.696947506715D+00 Symmetry BU KE= 1.819216322499D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 08 16:18:49 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l9999.exe) Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. 1|1|UNPC-UNK|FOpt|RB3LYP|STO-3G|C10H10|PCUSER|08-Jun-2004|0||#P B3LYP/ STO-3G OPT||Title Card Required||0,1|C,-1.2665282314,0.,-0.6759234384| C,-1.1952729704,0.,0.7434426948|C,0.042966895,0.,1.4013577942|C,1.2665 282314,0.,0.6759234384|C,1.1952729704,0.,-0.7434426948|H,-2.1195673318 ,0.,1.3354294411|H,0.074520287,0.,2.4995668645|H,2.1195673318,0.,-1.33 54294411|C,2.5613291298,0.,1.4284632991|C,3.7965105345,0.,0.8980075471 |H,3.9756208258,0.,-0.1832480927|H,2.4514372375,0.,2.5233689466|H,4.68 8629921,0.,1.5350627896|C,-2.5613291298,0.,-1.4284632991|H,-2.45143723 75,0.,-2.5233689466|C,-3.7965105345,0.,-0.8980075471|H,-3.9756208258,0 .,0.1832480927|H,-4.688629921,0.,-1.5350627896|C,-0.042966895,0.,-1.40 13577942|H,-0.074520287,0.,-2.4995668645||Version=x86-Win32-G03RevB.04 |State=1-AG|HF=-382.3082666|RMSD=5.740e-009|RMSF=1.616e-005|Dipole=0., 0.,0.|PG=C02H [SGH(C10H10)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 7 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 16:18:53 2004. cclib-1.1/data/Gaussian/basicGaussian03/water_ccd.log0000664000175000017500000005412112106006177022410 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_ccd.com Output=water_ccd.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-59ujVD/Gau-6961.inp -scrdir=/scratch/langner/g03-scratch-59ujVD/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 6962. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 23-Feb-2007 ********************************************* ------------- #P CCD/STO-3G ------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=6,9=120000,10=1/1,4; 9/5=6/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri Feb 23 17:31:43 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Feb 23 17:31:43 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Fri Feb 23 17:31:44 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Feb 23 17:31:44 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Fri Feb 23 17:31:44 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 23 17:31:44 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Feb 23 17:31:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Fri Feb 23 17:31:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Fri Feb 23 17:31:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=6 ISComp=2. Estimate disk for full transformation 1048703 words. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Fri Feb 23 17:31:46 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l913.exe) CIDS: MDV= 6291456. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Coupled Cluster theory with double substitutions ================================================ Iterations= 50 Convergence= 0.100E-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.29245531E-03 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0487960E-01 conv= 1.00E-05. RLE energy= -0.0519513962 E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 E4(DQ)= -0.31002165E-02 UMP4(DQ)= -0.75015901148E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.75012100008E+02 E(CID,4)= -0.75015636733E+02 DE(Corr)= -0.48179685E-01 E(CORR)= -75.012508476 NORM(A)= 0.10139497E+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 2.1290858E-02 conv= 1.00E-05. RLE energy= -0.0529539334 DE(Corr)= -0.52453871E-01 E(CORR)= -75.016782662 Delta=-4.27E-03 NORM(A)= 0.10147401E+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 2.1070795E-03 conv= 1.00E-05. RLE energy= -0.0530737060 DE(Corr)= -0.53011103E-01 E(CORR)= -75.017339895 Delta=-5.57E-04 NORM(A)= 0.10148222E+01 Iteration Nr. 4 ********************** Norm of the A-vectors is 5.2176724E-04 conv= 1.00E-05. RLE energy= -0.0530382601 DE(Corr)= -0.53055397E-01 E(CORR)= -75.017384188 Delta=-4.43E-05 NORM(A)= 0.10148028E+01 Iteration Nr. 5 ********************** Norm of the A-vectors is 9.1093149E-05 conv= 1.00E-05. RLE energy= -0.0530529035 DE(Corr)= -0.53046148E-01 E(CORR)= -75.017374940 Delta= 9.25E-06 NORM(A)= 0.10148108E+01 Iteration Nr. 6 ********************** Norm of the A-vectors is 2.9734948E-05 conv= 1.00E-05. RLE energy= -0.0530491128 DE(Corr)= -0.53050248E-01 E(CORR)= -75.017379039 Delta=-4.10E-06 NORM(A)= 0.10148087E+01 Iteration Nr. 7 ********************** Norm of the A-vectors is 1.7087625E-06 conv= 1.00E-05. RLE energy= -0.0530492215 DE(Corr)= -0.53049181E-01 E(CORR)= -75.017377972 Delta= 1.07E-06 NORM(A)= 0.10148087E+01 Iteration Nr. 8 ********************** Norm of the A-vectors is 3.1292976E-07 conv= 1.00E-05. RLE energy= -0.0530492076 DE(Corr)= -0.53049212E-01 E(CORR)= -75.017378004 Delta=-3.16E-08 NORM(A)= 0.10148087E+01 Largest amplitude= 8.18E-02 Leave Link 913 at Fri Feb 23 17:31:46 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Alpha virt. eigenvalues -- 0.57075 0.70859 Condensed to atoms (all electrons): 1 2 3 1 O 7.824444 0.257385 0.257385 2 H 0.257385 0.614637 -0.041629 3 H 0.257385 -0.041629 0.614637 Mulliken atomic charges: 1 1 O -0.339215 2 H 0.169607 3 H 0.169607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= -4.2950 ZZ= -5.4175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8434 YY= 0.9829 ZZ= -0.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963570297552E+02 KE= 7.451686028026E+01 Symmetry A1 KE= 6.656897033483E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.057462452019E+00 Symmetry B2 KE= 2.890427493411E+00 Leave Link 601 at Fri Feb 23 17:31:46 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RCCD-FC\STO-3G\H2O1\LANGNER\23-Feb-2007\0\\#P CCD/S TO-3G\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Version=x86-Linux-G03Rev B.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\MP3=-75.0128009\MP4D=-7 5.0161936\MP4DQ=-75.0159011\CCD=-75.017378\RMSD=2.621e-10\PG=C02V [C2( O1),SGV(H2)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 23 17:31:47 2007. cclib-1.1/data/Gaussian/basicGaussian03/water_mp5.log0000664000175000017500000006707612106006177022375 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_mp5.com Output=water_mp5.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-6PZdfd/Gau-5452.inp -scrdir=/scratch/langner/g03-scratch-6PZdfd/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 5453. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 7-Aug-2007 ********************************************* ---------------------- #P MP5/STO-3G Pop=Full ---------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 7 11:44:33 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Aug 7 11:44:33 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Tue Aug 7 11:44:33 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Aug 7 11:44:33 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Tue Aug 7 11:44:33 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 7 11:44:34 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. of initial guess= 0.0000 Leave Link 401 at Tue Aug 7 11:44:34 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 419815. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6288969 LenX= 6288969 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 1.61E-01 BMatP= 1.61E-01 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 1.92E-03 BMatP= 1.61E-01 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 2.94E-05 BMatP= 1.92E-03 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 7.37E-07 BMatP= 2.94E-05 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687558 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687558 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 2.77E-08 BMatP= 7.37E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912943 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912943 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 2.97E-12 BMatP= 2.77E-08 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 1.60E-18 BMatP= 2.97E-12 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.734E-10 0.103E-07 0.535E-06-0.576E-05 0.205E-04 0.129E-02 Coeff-Com: 0.999E+00 Coeff: 0.734E-10 0.103E-07 0.535E-06-0.576E-05 0.205E-04 0.129E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(UHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Aug 7 11:44:34 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Tue Aug 7 11:44:34 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Open-shell transformation, MDV= 6291456 ITran=5 ISComp=1. Compute canonical integrals, LenV= 6290153. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Compute canonical integrals, LenV= 6290153. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127823E+02 (S**2,0)= 0.00000E+00 (S**2,1)= 0.00000E+00 E(PUHF)= -0.74964328791E+02 E(PMP2)= -0.75002282128E+02 Leave Link 804 at Tue Aug 7 11:44:34 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l916.exe) CIDS: MDV= 6291456. Using original routines for 1st iteration, S=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.75012800931E+02 MP4(D)= -0.33926718E-02 MP4(S)= -0.11250849E-03 MP4(R+Q)= 0.29245531E-03 Time for triples= 0.00 seconds. MP4(T)= -0.54396765E-04 E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 E4(DQ)= -0.31002165E-02 UMP4(DQ)= -0.75015901148E+02 E4(SDQ)= -0.32127250E-02 UMP4(SDQ)= -0.75016013656E+02 E4(SDTQ)= -0.32671217E-02 UMP4(SDTQ)= -0.75016068053E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.75012100008E+02 E(CISD,4)= -0.75015749241E+02 Largest amplitude= 5.85E-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -74.964329 -75.002282 -75.012801 -75.016068 s+1,s+2 0.00000 0.00000 -74.964329 -75.002282 -75.012801 -75.016068 Leave Link 916 at Tue Aug 7 11:44:35 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l915.exe) UMP5: MDV= 6291456. MP5 === Saving the triples amplitudes on disk, using 96 words of disk space. Time for triples= 0.00 seconds. Disk space used for TT scratch files : 512 words E5TTaaa = 0.00000000E+00 E5TTaab = -0.78022462E-05 E5TTabb = -0.78022462E-05 E5TTbbb = 0.00000000E+00 E5TT = -0.15604492E-04 E5TQ2 = 0.24222284E-05 EQQ2 = -0.15475494E-04 EMP5QQ(I) = 0.81450551396E-04 Time for triples= 0.12 seconds. EMP5DT = -0.23132085167E-04 EMP5(ST+TQ(I)) = 0.15255827829E-04 EMP5DQ = 0.16609388382E-03 EMP5DD = -0.12245549023E-02 EMP5SS = -0.30897110177E-04 EMP5SD = -0.60440000854E-04 DEMP5 = -0.11048815933E-02 MP5 = -0.75017172935E+02 Pade Approximates from MP energies [1,0] = -0.75016833995E+02 [1,1] = -0.75017539999E+02 [2,1] = -0.75017799240E+02 Leave Link 915 at Tue Aug 7 11:44:35 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Alpha virt. eigenvalues -- 0.57075 0.70859 Beta occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Beta virt. eigenvalues -- 0.57075 0.70859 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 1 1 O 1S 0.99420 -0.23422 0.00000 -0.10046 0.00000 2 2S 0.02592 0.84588 0.00000 0.52140 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.60331 0.00000 0.00000 5 2PZ -0.00399 -0.11705 0.00000 0.77427 0.00000 6 2 H 1S -0.00563 0.15645 0.44638 -0.28906 0.00000 7 3 H 1S -0.00563 0.15645 -0.44638 -0.28906 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.57075 0.70859 1 1 O 1S -0.12835 0.00000 2 2S 0.83253 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.97648 5 2PZ -0.73263 0.00000 6 2 H 1S -0.77580 -0.80892 7 3 H 1S -0.77580 0.80892 Beta Molecular Orbital Coefficients. 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 1 1 O 1S 0.99420 -0.23422 0.00000 -0.10046 0.00000 2 2S 0.02592 0.84588 0.00000 0.52140 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.60331 0.00000 0.00000 5 2PZ -0.00399 -0.11705 0.00000 0.77427 0.00000 6 2 H 1S -0.00563 0.15645 0.44638 -0.28906 0.00000 7 3 H 1S -0.00563 0.15645 -0.44638 -0.28906 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.57075 0.70859 1 1 O 1S -0.12835 0.00000 2 2S 0.83253 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.97648 5 2PZ -0.73263 0.00000 6 2 H 1S -0.77580 -0.80892 7 3 H 1S -0.77580 0.80892 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 1.05339 2 2S -0.22473 0.98804 3 2PX 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.00000 0.36398 5 2PZ -0.05434 0.30459 0.00000 0.00000 0.61321 6 2 H 1S -0.01320 -0.01852 0.00000 0.26930 -0.24210 7 3 H 1S -0.01320 -0.01852 0.00000 -0.26930 -0.24210 6 7 6 2 H 1S 0.30732 7 3 H 1S -0.09119 0.30732 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 1.05339 2 2S -0.22473 0.98804 3 2PX 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.00000 0.36398 5 2PZ -0.05434 0.30459 0.00000 0.00000 0.61321 6 2 H 1S -0.01320 -0.01852 0.00000 0.26930 -0.24210 7 3 H 1S -0.01320 -0.01852 0.00000 -0.26930 -0.24210 6 7 6 2 H 1S 0.30732 7 3 H 1S -0.09119 0.30732 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10678 2 2S -0.10639 1.97608 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.72795 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.22641 6 2 H 1S -0.00132 -0.01680 0.00000 0.16424 0.11126 7 3 H 1S -0.00132 -0.01680 0.00000 0.16424 0.11126 6 7 6 2 H 1S 0.61464 7 3 H 1S -0.04163 0.61464 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 O 1S 1.99775 0.99888 0.99888 0.00000 2 2S 1.83608 0.91804 0.91804 0.00000 3 2PX 2.00000 1.00000 1.00000 0.00000 4 2PY 1.05644 0.52822 0.52822 0.00000 5 2PZ 1.44894 0.72447 0.72447 0.00000 6 2 H 1S 0.83039 0.41520 0.41520 0.00000 7 3 H 1S 0.83039 0.41520 0.41520 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.824444 0.257385 0.257385 2 H 0.257385 0.614637 -0.041629 3 H 0.257385 -0.041629 0.614637 Mulliken atomic charges: 1 1 O -0.339215 2 H 0.169607 3 H 0.169607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 18.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= -4.2950 ZZ= -5.4175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8434 YY= 0.9829 ZZ= -0.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963570297552E+02 KE= 7.451686028026E+01 Symmetry A1 KE= 6.656897033483E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.057462452019E+00 Symmetry B2 KE= 2.890427493411E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Total kinetic energy from orbitals= 7.451686028026E+01 Leave Link 601 at Tue Aug 7 11:44:35 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\UMP5-FC\STO-3G\H2O1\LANGNER\07-Aug-2007\0\\#P MP5/S TO-3G POP=FULL\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Version=x86-Lin ux-G03RevB.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\MP3=-75.012800 9\MP4D=-75.0161936\MP4DQ=-75.0159011\MP4SDTQ=-75.0160681\MP5=-75.01717 29\PUHF=-74.9643288\PMP2-0=-75.0022821\PMP3-0=-75.0128009\S2=0.\S2-1=0 .\S2A=0.\RMSD=2.621e-10\PG=C02V [C2(O1),SGV(H2)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Aug 7 11:44:35 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_sp.out0000664000175000017500000127225612106006177021774 0ustar noelnoel00000000000000 Entering Link 1 = C:\Gaussian\l1.exe PID= 152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 08-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------------------------------------- #p b3lyp/sto-3g guess=read geom=allcheck pop=full iop(3/33=1,3/36=-1) --------------------------------------------------------------------- 1/29=7,38=1/1; 2/40=1/2; 3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5/1,2,3; 4/5=1/1; 5/5=2,32=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Jun 08 16:54:24 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-1.2665282314,0.,-0.6759234384 C,0,-1.1952729704,0.,0.7434426948 C,0,0.042966895,0.,1.4013577942 C,0,1.2665282314,0.,0.6759234384 C,0,1.1952729704,0.,-0.7434426948 H,0,-2.1195673318,0.,1.3354294411 H,0,0.074520287,0.,2.4995668645 H,0,2.1195673318,0.,-1.3354294411 C,0,2.5613291298,0.,1.4284632991 C,0,3.7965105345,0.,0.8980075471 H,0,3.9756208258,0.,-0.1832480927 H,0,2.4514372375,0.,2.5233689466 H,0,4.688629921,0.,1.5350627896 C,0,-2.5613291298,0.,-1.4284632991 H,0,-2.4514372375,0.,-2.5233689466 C,0,-3.7965105345,0.,-0.8980075471 H,0,-3.9756208258,0.,0.1832480927 H,0,-4.688629921,0.,-1.5350627896 C,0,-0.042966895,0.,-1.4013577942 H,0,-0.074520287,0.,-2.4995668645 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Jun 08 16:54:25 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266528 0.000000 -0.675923 2 6 0 -1.195273 0.000000 0.743443 3 6 0 0.042967 0.000000 1.401358 4 6 0 1.266528 0.000000 0.675923 5 6 0 1.195273 0.000000 -0.743443 6 1 0 -2.119567 0.000000 1.335429 7 1 0 0.074520 0.000000 2.499567 8 1 0 2.119567 0.000000 -1.335429 9 6 0 2.561329 0.000000 1.428463 10 6 0 3.796511 0.000000 0.898008 11 1 0 3.975621 0.000000 -0.183248 12 1 0 2.451437 0.000000 2.523369 13 1 0 4.688630 0.000000 1.535063 14 6 0 -2.561329 0.000000 -1.428463 15 1 0 -2.451437 0.000000 -2.523369 16 6 0 -3.796511 0.000000 -0.898008 17 1 0 -3.975621 0.000000 0.183248 18 1 0 -4.688630 0.000000 -1.535063 19 6 0 -0.042967 0.000000 -1.401358 20 1 0 -0.074520 0.000000 -2.499567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:54:28 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 There are 25 symmetry adapted basis functions of AG symmetry. 1 1 16 16 1 2 2 17 17 2 3 3 -18 -18 3 4 4 -19 -19 4 5 6 21 21 6 6 7 22 22 7 7 8 -23 -23 8 8 9 -24 -24 9 9 11 55 55 11 10 12 56 56 12 11 13 -57 -57 13 12 14 -58 -58 14 13 26 28 28 26 14 27 60 60 27 15 29 42 42 29 16 30 43 43 30 17 31 -44 -44 31 18 32 -45 -45 32 19 34 48 48 34 20 35 49 49 35 21 36 -50 -50 36 22 37 -51 -51 37 23 39 53 53 39 24 40 47 47 40 25 41 54 54 41 There are 5 symmetry adapted basis functions of BG symmetry. 26 5 -20 -20 5 27 10 -25 -25 10 28 15 -59 -59 15 29 33 -46 -46 33 30 38 -52 -52 38 There are 5 symmetry adapted basis functions of AU symmetry. 31 5 20 20 5 32 10 25 25 10 33 15 59 59 15 34 33 46 46 33 35 38 52 52 38 There are 25 symmetry adapted basis functions of BU symmetry. 36 1 -16 -16 1 37 2 -17 -17 2 38 3 18 18 3 39 4 19 19 4 40 6 -21 -21 6 41 7 -22 -22 7 42 8 23 23 8 43 9 24 24 9 44 11 -55 -55 11 45 12 -56 -56 12 46 13 57 57 13 47 14 58 58 14 48 26 -28 -28 26 49 27 -60 -60 27 50 29 -42 -42 29 51 30 -43 -43 30 52 31 44 44 31 53 32 45 45 32 54 34 -48 -48 34 55 35 -49 -49 35 56 36 50 50 36 57 37 51 51 37 58 39 -53 -53 39 59 40 -47 -47 40 60 41 -54 -54 41 Order= 1 4 2 3 Reordered character table: 1 2 3 4 1 1 1 1 1 2 1 -1 1 -1 3 1 -1 -1 1 4 1 1 -1 -1 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:54:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PRISM was handed 13010916 working-precision words and 438 shell-pairs *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00 7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00 8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00 9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283361D-02 0.000000D+00 12 0.159334D-02 0.563300D-01 -0.543522D-01 0.636284D-01 0.000000D+00 13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00 14 -0.283361D-02 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-0.244392D+00 0.000000D+00 -0.773196D-02 0.760032D+00 55 -0.341468D-04 0.000000D+00 -0.676765D-05 -0.101874D-05 0.158911D+02 56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.179413D-02 0.000000D+00 0.661029D-03 0.107480D-03 0.000000D+00 58 0.337016D-02 0.000000D+00 0.810069D-03 0.384426D-03 0.000000D+00 59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.242052D+00 -0.829415D-01 0.000000D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PRISM was handed 13014961 working-precision words and 418 shell-pairs ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 -0.140200D-01 -0.162277D+00 0.198059D+02 4 0.471856D-01 0.541674D+00 -0.201550D-01 0.199906D+02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635086D+00 0.000000D+00 7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00 8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00 9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864170D-01 0.000000D+00 12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00 13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00 14 -0.885226D-01 -0.122831D+01 0.130933D+01 -0.108327D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00 16 0.000000D+00 0.906582D-02 -0.469286D-02 0.245612D-01 0.000000D+00 17 0.906582D-02 0.408892D+00 -0.126001D+00 0.659039D+00 0.000000D+00 18 0.469286D-02 0.126001D+00 0.117466D+00 0.218469D+00 0.000000D+00 19 -0.245612D-01 -0.659039D+00 0.218469D+00 -0.982558D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00 21 0.000000D+00 0.469378D-01 0.358494D-01 0.105288D+00 0.000000D+00 22 0.479473D-01 0.105816D+01 0.512786D+00 0.149562D+01 0.000000D+00 23 -0.367261D-01 -0.511730D+00 0.156875D+00 -0.793536D+00 0.000000D+00 24 -0.107534D+00 -0.150337D+01 -0.800086D+00 -0.189795D+01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 26 0.158720D+00 0.162462D+01 -0.205470D+01 -0.123208D+00 0.000000D+00 27 0.245396D-02 0.110068D+00 -0.138670D+00 0.119276D+00 0.000000D+00 28 0.242611D-02 0.109131D+00 0.843140D-01 0.160840D+00 0.000000D+00 29 0.000000D+00 0.215133D-05 -0.179533D-05 0.881093D-05 0.000000D+00 30 0.233225D-05 0.490459D-02 -0.217654D-02 0.107006D-01 0.000000D+00 31 0.194760D-05 0.217389D-02 0.580867D-03 0.481102D-02 0.000000D+00 32 -0.954726D-05 -0.106180D-01 0.477909D-02 -0.219088D-01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.137554D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.132427D-03 -0.219563D-05 0.348641D-03 0.000000D+00 36 0.000000D+00 -0.222384D-05 0.407313D-04 -0.716611D-05 0.000000D+00 37 0.000000D+00 -0.353709D-03 0.456794D-05 -0.893923D-03 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358946D-04 39 0.000000D+00 0.429729D-03 0.194183D-03 0.958797D-03 0.000000D+00 40 0.197281D-05 0.153863D-02 -0.130800D-02 0.304155D-02 0.000000D+00 41 0.000000D+00 0.565582D-05 0.000000D+00 0.153446D-04 0.000000D+00 42 0.275498D-05 0.871284D+00 0.323715D+00 -0.141808D+01 0.000000D+00 43 0.933083D+00 0.574658D+01 0.136322D+01 -0.612848D+01 0.000000D+00 44 -0.347853D+00 -0.152593D+01 0.257206D+01 0.202384D+01 0.000000D+00 45 0.151877D+01 0.640715D+01 0.191743D+01 -0.543708D+01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 47 0.154126D+00 0.151331D+01 0.118850D+01 -0.148115D+01 0.000000D+00 48 0.000000D+00 0.309959D-01 -0.160574D-01 -0.740495D-01 0.000000D+00 49 0.354103D-01 0.793816D+00 -0.231531D+00 -0.117078D+01 0.000000D+00 50 0.183587D-01 0.286408D+00 0.216234D+00 -0.458516D+00 0.000000D+00 51 0.846188D-01 0.119742D+01 -0.385600D+00 -0.160640D+01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 53 0.226866D-01 0.393415D+00 -0.318172D+00 -0.471576D+00 0.000000D+00 54 0.174398D-02 0.794214D-01 -0.652835D-02 -0.132540D+00 0.000000D+00 55 0.117638D-04 0.109966D+01 0.135329D+01 0.122499D+01 0.000000D+00 56 0.112736D+01 0.677080D+01 0.528006D+01 0.504835D+01 0.000000D+00 57 -0.139025D+01 -0.568100D+01 -0.193968D+01 -0.531651D+01 0.000000D+00 58 -0.125271D+01 -0.481344D+01 -0.484556D+01 -0.814097D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 60 0.161141D+00 0.162216D+01 0.194096D+01 0.647072D+00 0.000000D+00 6 7 8 9 10 6 0.474100D+02 7 0.760903D+01 0.189070D+02 8 0.891185D-01 0.104080D+01 0.190332D+02 9 0.504368D-01 0.585976D+00 -0.136843D+00 0.191747D+02 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02 11 0.166037D-04 0.115330D+01 -0.352422D+00 0.188065D+01 0.000000D+00 12 0.115691D+01 0.681260D+01 -0.104291D+01 0.728290D+01 0.000000D+00 13 0.360069D+00 0.169456D+01 0.341422D+01 0.220330D+01 0.000000D+00 14 -0.188531D+01 -0.717749D+01 0.150680D+01 -0.602559D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 16 0.000000D+00 0.479473D-01 0.367261D-01 0.107534D+00 0.000000D+00 17 0.469378D-01 0.105816D+01 0.511730D+00 0.150337D+01 0.000000D+00 18 -0.358494D-01 -0.512786D+00 0.156875D+00 -0.800086D+00 0.000000D+00 19 -0.105288D+00 -0.149562D+01 -0.793536D+00 -0.189795D+01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 21 0.000000D+00 0.113382D-01 0.231892D-01 0.200588D-01 0.000000D+00 22 0.113382D-01 0.467926D+00 0.573819D+00 0.495823D+00 0.000000D+00 23 -0.231892D-01 -0.573819D+00 -0.575757D+00 -0.656673D+00 0.000000D+00 24 -0.200588D-01 -0.495823D+00 -0.656673D+00 -0.381241D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.162887D+00 26 0.188323D+01 0.801196D+01 -0.530559D+01 -0.461682D+01 0.000000D+00 27 0.161924D+00 0.160182D+01 -0.110854D+01 0.169940D+01 0.000000D+00 28 0.323425D-03 0.324190D-01 0.445528D-01 0.383046D-01 0.000000D+00 29 0.000000D+00 0.661693D-04 0.293777D-04 0.240470D-03 0.000000D+00 30 0.701270D-04 0.293692D-01 0.788360D-02 0.575878D-01 0.000000D+00 31 -0.308420D-04 -0.612566D-02 0.760753D-02 -0.120536D-01 0.000000D+00 32 -0.254731D-03 -0.584175D-01 -0.156929D-01 -0.108356D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.848533D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.464779D-03 0.318163D-03 0.111135D-02 0.000000D+00 36 0.000000D+00 -0.303917D-03 -0.735719D-04 -0.729854D-03 0.000000D+00 37 0.000000D+00 -0.113230D-02 -0.777405D-03 -0.257705D-02 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.125826D-03 39 0.000000D+00 0.457459D-03 0.479642D-03 0.925323D-03 0.000000D+00 40 0.163105D-03 0.200811D-01 -0.445607D-02 0.364259D-01 0.000000D+00 41 0.000000D+00 0.314404D-04 0.146124D-04 0.786476D-04 0.000000D+00 42 0.000000D+00 0.299389D-01 0.480636D-01 -0.561429D-01 0.000000D+00 43 0.313955D-01 0.787111D+00 0.817202D+00 -0.882185D+00 0.000000D+00 44 -0.503401D-01 -0.756983D+00 -0.550204D+00 0.929441D+00 0.000000D+00 45 0.589360D-01 0.950251D+00 0.106510D+01 -0.844439D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.286223D+00 47 0.192909D-02 0.931316D-01 0.124797D+00 -0.938734D-01 0.000000D+00 48 0.000000D+00 0.308477D-02 0.236532D-02 -0.880953D-02 0.000000D+00 49 0.345373D-02 0.202393D+00 0.101638D+00 -0.328564D+00 0.000000D+00 50 -0.263074D-02 -0.779998D-01 0.322417D-01 0.135519D+00 0.000000D+00 51 0.986633D-02 0.342078D+00 0.180506D+00 -0.513952D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.681774D-01 53 0.225128D-01 0.366024D+00 -0.313393D-01 -0.527070D+00 0.000000D+00 54 0.938715D-04 0.127701D-01 0.741406D-02 -0.229125D-01 0.000000D+00 55 0.000000D+00 0.520490D-01 0.119696D+00 0.232641D-01 0.000000D+00 56 0.522247D-01 0.113227D+01 0.165432D+01 0.307336D+00 0.000000D+00 57 -0.120114D+00 -0.165087D+01 -0.219017D+01 -0.495590D+00 0.000000D+00 58 -0.232656D-01 -0.333412D+00 -0.534550D+00 0.369519D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 60 0.256434D-02 0.116501D+00 0.193317D+00 0.615344D-02 0.000000D+00 11 12 13 14 15 11 0.473013D+02 12 0.758202D+01 0.187984D+02 13 0.105005D+00 0.122530D+01 0.188489D+02 14 -0.202337D-01 -0.233511D+00 0.701377D-01 0.191374D+02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.182728D+02 16 0.117638D-04 0.112736D+01 0.139025D+01 0.125271D+01 0.000000D+00 17 0.109966D+01 0.677080D+01 0.568100D+01 0.481344D+01 0.000000D+00 18 -0.135329D+01 -0.528006D+01 -0.193968D+01 -0.484556D+01 0.000000D+00 19 -0.122499D+01 -0.504835D+01 -0.531651D+01 -0.814097D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 21 0.000000D+00 0.522247D-01 0.120114D+00 0.232656D-01 0.000000D+00 22 0.520490D-01 0.113227D+01 0.165087D+01 0.333412D+00 0.000000D+00 23 -0.119696D+00 -0.165432D+01 -0.219017D+01 -0.534550D+00 0.000000D+00 24 -0.232641D-01 -0.307336D+00 -0.495590D+00 0.369519D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 26 0.162884D+00 0.161626D+01 -0.416474D+00 -0.200876D+01 0.000000D+00 27 0.187136D+01 0.790416D+01 -0.650391D+01 0.231864D+01 0.000000D+00 28 0.251226D-02 0.115512D+00 0.180736D+00 0.654479D-01 0.000000D+00 29 0.000000D+00 0.358504D-01 0.249777D-01 0.832589D-01 0.000000D+00 30 0.375685D-01 0.857070D+00 0.428924D+00 0.122051D+01 0.000000D+00 31 -0.259985D-01 -0.318681D+00 0.162083D+00 -0.504086D+00 0.000000D+00 32 -0.872869D-01 -0.127079D+01 -0.683542D+00 -0.163015D+01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.316006D+00 34 0.000000D+00 0.744199D-04 0.113822D-03 0.245138D-03 0.000000D+00 35 0.833412D-04 0.304938D-01 0.261423D-01 0.539836D-01 0.000000D+00 36 -0.127197D-03 -0.248177D-01 -0.126783D-01 -0.454686D-01 0.000000D+00 37 -0.274544D-03 -0.553775D-01 -0.489814D-01 -0.906476D-01 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.885006D-02 39 0.672502D-04 0.121439D-01 0.146912D-01 0.176091D-01 0.000000D+00 40 0.400778D-01 0.567875D+00 -0.603624D-01 0.793620D+00 0.000000D+00 41 0.801506D-05 0.319132D-02 0.193255D-02 0.624857D-02 0.000000D+00 42 0.000000D+00 0.566472D-04 0.104746D-03 -0.180644D-03 0.000000D+00 43 0.596587D-04 0.272524D-01 0.277978D-01 -0.466462D-01 0.000000D+00 44 -0.110169D-03 -0.268204D-01 -0.192624D-01 0.469696D-01 0.000000D+00 45 0.190217D-03 0.476965D-01 0.496726D-01 -0.753534D-01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.785131D-02 47 0.798539D-05 0.359283D-02 0.480069D-02 -0.561723D-02 0.000000D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 -0.403046D-05 0.000000D+00 49 0.109916D-05 0.296940D-02 0.171826D-02 -0.638539D-02 0.000000D+00 50 -0.110699D-05 -0.145677D-02 0.766992D-04 0.315151D-02 0.000000D+00 51 0.457182D-05 0.669706D-02 0.389176D-02 -0.136170D-01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.842091D-03 53 0.818998D-04 0.124670D-01 0.744271D-03 -0.231717D-01 0.000000D+00 54 0.000000D+00 0.123682D-03 0.813179D-04 -0.282419D-03 0.000000D+00 55 0.000000D+00 0.118608D-01 0.302005D-01 -0.104179D-01 0.000000D+00 56 0.118608D-01 0.480592D+00 0.734559D+00 -0.253054D+00 0.000000D+00 57 -0.302005D-01 -0.734559D+00 -0.102352D+01 0.417599D+00 0.000000D+00 58 0.104179D-01 0.253054D+00 0.417599D+00 0.474071D-01 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.167641D+00 60 0.337679D-03 0.333252D-01 0.569718D-01 -0.196581D-01 0.000000D+00 16 17 18 19 20 16 0.481640D+02 17 0.779629D+01 0.196676D+02 18 0.140200D-01 0.162277D+00 0.198059D+02 19 -0.471856D-01 -0.541674D+00 -0.201550D-01 0.199906D+02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 21 0.121037D-04 0.110712D+01 0.172441D+01 -0.635086D+00 0.000000D+00 22 0.113144D+01 0.681854D+01 0.684598D+01 -0.270899D+01 0.000000D+00 23 -0.176366D+01 -0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00 24 0.645440D+00 0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 26 0.242611D-02 0.109131D+00 -0.843140D-01 -0.160840D+00 0.000000D+00 27 0.161141D+00 0.162216D+01 -0.194096D+01 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0.000000D+00 -0.829766D+00 -0.164095D-03 -0.200092D-01 -0.229324D-01 51 52 53 54 55 51 -0.141264D+02 52 0.000000D+00 -0.135294D+02 53 -0.123913D+01 0.000000D+00 -0.118264D+02 54 0.501596D+01 0.000000D+00 -0.188487D+01 -0.105976D+02 55 -0.308691D-03 0.000000D+00 -0.740178D-04 -0.903379D-05 -0.314102D+02 56 -0.579440D-01 0.000000D+00 -0.127885D-01 -0.341579D-02 -0.766791D+01 57 0.507755D-01 0.000000D+00 0.153522D-01 0.204003D-02 0.105005D+00 58 0.940178D-01 0.000000D+00 0.184192D-01 0.663299D-02 -0.202337D-01 59 0.000000D+00 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.285564D-01 0.000000D+00 -0.423604D-02 -0.388872D-02 -0.188217D+01 56 57 58 59 60 56 -0.183262D+02 57 0.122530D+01 -0.173711D+02 58 -0.233511D+00 -0.701377D-01 -0.176597D+02 59 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02 60 -0.780010D+01 -0.626186D+01 0.223570D+01 0.000000D+00 -0.133017D+02 SVDSVc IR=1 SVDSVc V= 4.98D+00 4.54D+00 4.07D+00 3.82D+00 3.77D+00 3.38D+00 2.98D+00 2.67D+00 2.39D+00 2.34D+00 SVDSVc V= 1.98D+00 1.96D+00 1.93D+00 1.88D+00 1.85D+00 8.08D-01 7.06D-01 6.85D-01 6.42D-01 6.29D-01 SVDSVc V= 5.96D-01 5.67D-01 4.47D-01 4.32D-01 3.86D-01 SVDSVc IR=2 SVDSVc V= 2.69D+00 2.36D+00 2.19D+00 1.52D+00 1.20D+00 SVDSVc IR=3 SVDSVc V= 3.03D+00 2.44D+00 1.68D+00 1.55D+00 1.35D+00 SVDSVc IR=4 SVDSVc V= 4.65D+00 4.39D+00 4.11D+00 3.63D+00 3.31D+00 3.04D+00 2.90D+00 2.85D+00 2.70D+00 2.50D+00 SVDSVc V= 2.00D+00 1.94D+00 1.88D+00 1.85D+00 1.85D+00 8.55D-01 8.10D-01 7.19D-01 6.42D-01 5.98D-01 SVDSVc V= 5.81D-01 5.25D-01 4.98D-01 3.90D-01 3.63D-01 TstOVc: Largest diagonal error= 3.11D-15 IB=1 I= 1. TstOVc: Largest same sym error= 1.65D-15 IB=4 I= 57 J= 56. TstOVc: Largest diff sym error= 3.63D-16 IB=4 JB=1 I= 58 J= 23. Orthogonalized basis functions: 1 2 3 4 5 1 0.542703D-01-0.119152D-01 0.221035D-01 0.727068D-01-0.638217D-02 2 0.211628D+00-0.458504D-01 0.608970D-01 0.161465D+00-0.269625D-01 3-0.209278D-01-0.120511D-02 0.213806D+00-0.690525D-01 0.294840D-01 4 0.107047D+00 0.143464D+00-0.389470D-01-0.700541D-01 0.174217D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.545309D-01 0.786279D-02-0.551324D-01-0.179465D-01-0.410776D-01 7 0.210546D+00 0.208137D-01-0.133880D+00-0.425182D-01-0.105875D+00 8 0.878976D-01 0.212544D-01 0.539543D-02 0.200546D+00 0.166830D+00 9 0.730159D-01 0.918880D-01 0.665933D-01-0.130797D+00 0.139740D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.544828D-01 0.172588D-01 0.400916D-01-0.633126D-01-0.381483D-02 12 0.210473D+00 0.482088D-01 0.103009D+00-0.144853D+00-0.231533D-01 13 0.108981D+00 0.454256D-01-0.421833D-01 0.170090D+00 0.179043D+00 14-0.356932D-01-0.500562D-01 0.168253D+00 0.995222D-01 0.706072D-02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.542703D-01-0.119152D-01 0.221035D-01 0.727068D-01-0.638217D-02 17 0.211628D+00-0.458504D-01 0.608970D-01 0.161465D+00-0.269625D-01 18 0.209278D-01 0.120511D-02-0.213806D+00 0.690525D-01-0.294840D-01 19-0.107047D+00-0.143464D+00 0.389470D-01 0.700541D-01-0.174217D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.545309D-01 0.786279D-02-0.551324D-01-0.179465D-01-0.410776D-01 22 0.210546D+00 0.208137D-01-0.133880D+00-0.425182D-01-0.105875D+00 23-0.878976D-01-0.212544D-01-0.539543D-02-0.200546D+00-0.166830D+00 24-0.730159D-01-0.918880D-01-0.665933D-01 0.130797D+00-0.139740D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.741289D-01-0.364409D-01-0.121101D+00-0.715917D-01-0.200939D+00 27 0.730566D-01-0.508522D-02 0.125955D+00-0.173433D+00-0.116399D+00 28 0.741289D-01-0.364409D-01-0.121101D+00-0.715917D-01-0.200939D+00 29 0.152468D-01-0.717978D-01 0.390114D-01 0.232067D-01-0.120984D-01 30 0.662662D-01-0.234589D+00 0.104437D+00 0.577304D-01-0.227445D-01 31 0.123525D-01-0.519575D-01-0.153656D+00 0.581693D-01-0.349418D-01 32-0.386802D-01-0.538100D-01-0.735748D-01-0.139612D+00 0.149999D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.781329D-02-0.710858D-01-0.372786D-01-0.360341D-01 0.534468D-01 35 0.319426D-01-0.233210D+00-0.924880D-01-0.845575D-01 0.125243D+00 36-0.178696D-03 0.449688D-01-0.804336D-01 0.221796D-01-0.579420D-01 37-0.214817D-01 0.594250D-01-0.951563D-03-0.103903D+00 0.115228D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.248745D-01-0.130450D+00-0.114334D+00-0.386120D-01 0.262894D-01 40 0.329950D-01-0.126642D+00 0.151111D+00-0.203219D-01 0.187016D-01 41 0.100472D-01-0.125340D+00-0.465111D-01-0.118584D+00 0.159782D+00 42 0.152468D-01-0.717978D-01 0.390114D-01 0.232067D-01-0.120984D-01 43 0.662662D-01-0.234589D+00 0.104437D+00 0.577304D-01-0.227445D-01 44-0.123525D-01 0.519575D-01 0.153656D+00-0.581693D-01 0.349418D-01 45 0.386802D-01 0.538100D-01 0.735748D-01 0.139612D+00-0.149999D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.329950D-01-0.126642D+00 0.151111D+00-0.203219D-01 0.187016D-01 48 0.781329D-02-0.710858D-01-0.372786D-01-0.360341D-01 0.534468D-01 49 0.319426D-01-0.233210D+00-0.924880D-01-0.845575D-01 0.125243D+00 50 0.178696D-03-0.449688D-01 0.804336D-01-0.221796D-01 0.579420D-01 51 0.214817D-01-0.594250D-01 0.951563D-03 0.103903D+00-0.115228D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.248745D-01-0.130450D+00-0.114334D+00-0.386120D-01 0.262894D-01 54 0.100472D-01-0.125340D+00-0.465111D-01-0.118584D+00 0.159782D+00 55 0.544828D-01 0.172588D-01 0.400916D-01-0.633126D-01-0.381483D-02 56 0.210473D+00 0.482088D-01 0.103009D+00-0.144853D+00-0.231533D-01 57-0.108981D+00-0.454256D-01 0.421833D-01-0.170090D+00-0.179043D+00 58 0.356932D-01 0.500562D-01-0.168253D+00-0.995222D-01-0.706072D-02 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.730566D-01-0.508522D-02 0.125955D+00-0.173433D+00-0.116399D+00 6 7 8 9 10 1 0.318133D-01-0.539232D-01 0.706316D-01-0.180361D-01 0.276735D-01 2 0.536502D-01-0.737772D-01 0.745104D-01-0.240356D-01 0.205274D-01 3 0.122484D+00 0.190106D-01-0.825214D-01 0.375568D-01 0.322258D+00 4-0.969028D-02 0.221333D-01-0.681882D-02 0.286448D+00-0.962101D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6-0.589276D-01-0.382022D-01-0.185639D-01-0.286869D-01-0.405100D-01 7-0.104178D+00-0.620277D-01-0.133558D-01-0.116195D-01-0.129800D-01 8 0.234395D-01 0.116138D-01 0.911609D-01-0.446447D-02-0.298641D+00 9 0.956031D-02 0.185567D+00-0.122895D+00-0.260271D+00 0.181483D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.397135D-01 0.505218D-01 0.259719D-01-0.417133D-02 0.560021D-01 12 0.758247D-01 0.645730D-01 0.396722D-01-0.152967D-02 0.235294D-01 13-0.362307D-01-0.219319D-01-0.132250D+00 0.505349D-01 0.262656D+00 14 0.154798D+00-0.847730D-01 0.143982D+00 0.286911D+00 0.365288D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.318133D-01-0.539232D-01 0.706316D-01-0.180361D-01 0.276735D-01 17 0.536502D-01-0.737772D-01 0.745104D-01-0.240356D-01 0.205274D-01 18-0.122484D+00-0.190106D-01 0.825214D-01-0.375568D-01-0.322258D+00 19 0.969028D-02-0.221333D-01 0.681882D-02-0.286448D+00 0.962101D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21-0.589276D-01-0.382022D-01-0.185639D-01-0.286869D-01-0.405100D-01 22-0.104178D+00-0.620277D-01-0.133558D-01-0.116195D-01-0.129800D-01 23-0.234395D-01-0.116138D-01-0.911609D-01 0.446447D-02 0.298641D+00 24-0.956031D-02-0.185567D+00 0.122895D+00 0.260271D+00-0.181483D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26-0.678034D-01-0.130781D+00-0.284189D-01 0.171511D+00 0.191718D+00 27 0.998869D-01 0.356858D-01 0.158136D+00 0.501553D-01-0.229040D+00 28-0.678034D-01-0.130781D+00-0.284189D-01 0.171511D+00 0.191718D+00 29-0.602673D-01 0.623712D-01-0.452579D-01-0.977387D-01 0.272573D-01 30-0.106342D+00 0.753148D-01-0.565882D-01-0.730638D-01 0.120340D-01 31 0.127382D+00 0.219271D+00 0.237486D+00-0.811390D-01 0.131223D+00 32-0.144202D+00 0.133805D+00 0.519346D-01 0.273707D+00-0.445552D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.435608D-01 0.274901D-01 0.291845D-01 0.267822D-01 0.333369D-01 35 0.883650D-01 0.271832D-01 0.191826D-01 0.642884D-02 0.181831D-01 36 0.268440D+00-0.424368D-01-0.280828D+00 0.160538D-01-0.121938D+00 37 0.333176D-01-0.348300D+00 0.713529D-01-0.149344D+00 0.678969D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.225673D+00 0.399312D-02-0.223413D+00 0.693619D-01-0.849289D-01 40-0.166971D+00-0.829419D-01-0.217229D+00 0.744069D-01-0.145848D+00 41 0.298884D-01-0.215051D+00 0.140182D+00-0.137311D+00 0.508176D-01 42-0.602673D-01 0.623712D-01-0.452579D-01-0.977387D-01 0.272573D-01 43-0.106342D+00 0.753148D-01-0.565882D-01-0.730638D-01 0.120340D-01 44-0.127382D+00-0.219271D+00-0.237486D+00 0.811390D-01-0.131223D+00 45 0.144202D+00-0.133805D+00-0.519346D-01-0.273707D+00 0.445552D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47-0.166971D+00-0.829419D-01-0.217229D+00 0.744069D-01-0.145848D+00 48 0.435608D-01 0.274901D-01 0.291845D-01 0.267822D-01 0.333369D-01 49 0.883650D-01 0.271832D-01 0.191826D-01 0.642884D-02 0.181831D-01 50-0.268440D+00 0.424368D-01 0.280828D+00-0.160538D-01 0.121938D+00 51-0.333176D-01 0.348300D+00-0.713529D-01 0.149344D+00-0.678969D-03 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.225673D+00 0.399312D-02-0.223413D+00 0.693619D-01-0.849289D-01 54 0.298884D-01-0.215051D+00 0.140182D+00-0.137311D+00 0.508176D-01 55 0.397135D-01 0.505218D-01 0.259719D-01-0.417133D-02 0.560021D-01 56 0.758247D-01 0.645730D-01 0.396722D-01-0.152967D-02 0.235294D-01 57 0.362307D-01 0.219319D-01 0.132250D+00-0.505349D-01-0.262656D+00 58-0.154798D+00 0.847730D-01-0.143982D+00-0.286911D+00-0.365288D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.998869D-01 0.356858D-01 0.158136D+00 0.501553D-01-0.229040D+00 11 12 13 14 15 1-0.395542D+00 0.312290D+00-0.174631D+00 0.197999D+00-0.384660D+00 2-0.330740D-01 0.166405D-01-0.187582D-03-0.194481D-01 0.654440D-01 3-0.523433D-01-0.113554D+00-0.641410D-01 0.523362D-01 0.269220D-01 4 0.339815D-01-0.302677D-02-0.113899D+00-0.685275D-01-0.514406D-01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6-0.398864D-01-0.540298D+00-0.786895D-02 0.356654D+00-0.235049D+00 7-0.176433D-02-0.270447D-01-0.202830D-02-0.363120D-01 0.424380D-01 8 0.721307D-01-0.295732D-01 0.456345D-01-0.275199D-01 0.227761D-01 9-0.103109D+00-0.314480D-02-0.563753D-01 0.180135D-01 0.517353D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.313183D+00 0.201919D+00 0.464025D+00 0.200229D+00-0.283721D+00 12 0.256721D-01 0.946595D-02 0.540721D-03-0.250228D-01 0.477565D-01 13 0.377713D-01-0.245547D-01 0.185736D-01-0.619343D-02 0.569632D-01 14 0.771888D-01-0.124967D+00-0.258432D-01 0.186990D-01-0.205551D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16-0.395542D+00 0.312290D+00-0.174631D+00 0.197999D+00-0.384660D+00 17-0.330740D-01 0.166405D-01-0.187582D-03-0.194481D-01 0.654440D-01 18 0.523433D-01 0.113554D+00 0.641410D-01-0.523362D-01-0.269220D-01 19-0.339815D-01 0.302677D-02 0.113899D+00 0.685275D-01 0.514406D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21-0.398864D-01-0.540298D+00-0.786895D-02 0.356654D+00-0.235049D+00 22-0.176433D-02-0.270447D-01-0.202830D-02-0.363120D-01 0.424380D-01 23-0.721307D-01 0.295732D-01-0.456345D-01 0.275199D-01-0.227761D-01 24 0.103109D+00 0.314480D-02 0.563753D-01-0.180135D-01-0.517353D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.250219D-01 0.694902D-01-0.228450D-01-0.783296D-01 0.399578D-01 27-0.209047D-01-0.278021D-01-0.878577D-01-0.598436D-01 0.400339D-01 28 0.250219D-01 0.694902D-01-0.228450D-01-0.783296D-01 0.399578D-01 29 0.322393D+00-0.417373D-01-0.316361D+00-0.305353D+00-0.410053D+00 30 0.248268D-01-0.159804D-02 0.352276D-02 0.245981D-01 0.623831D-01 31 0.386947D-01-0.247551D-01-0.483146D-01 0.470614D-01 0.706693D-01 32-0.163758D-01 0.602219D-01-0.728604D-01 0.898571D-01-0.622947D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34-0.315568D+00-0.183846D+00 0.346027D+00-0.429349D+00-0.201782D+00 35-0.196790D-01-0.810543D-02 0.250459D-03 0.386097D-01 0.323342D-01 36 0.194605D-01 0.735701D-02-0.152139D-01-0.277884D-01-0.639367D-01 37 0.559487D-01 0.149544D-02-0.118775D-01-0.614457D-01-0.434222D-01 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.381990D-01 0.412836D-01-0.639043D-01 0.777606D-01 0.299249D-02 40-0.537164D-01 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0.768162D-01 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.691317D-01 0.497611D-02 0.177316D+00-0.196237D+00 0.593642D-01 40-0.841965D-01-0.975189D-01 0.225556D+00 0.222617D+00-0.430866D-01 41-0.269345D+00 0.138547D+00 0.170480D+00-0.213403D+00 0.259636D-01 42 0.686337D-01 0.838848D-02-0.761852D-01-0.167852D+00 0.484621D-01 43-0.294458D+00-0.455767D-01 0.354430D+00 0.930605D+00-0.248255D+00 44-0.107619D-01-0.128218D+00 0.173143D+00-0.300008D+00 0.720345D-01 45-0.383654D+00 0.182445D+00 0.340494D+00-0.369303D+00-0.286194D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.841965D-01 0.975189D-01-0.225556D+00-0.222617D+00 0.430866D-01 48 0.532464D-01-0.398179D-01-0.625458D-01 0.168028D+00-0.297936D-01 49-0.245526D+00 0.179106D+00 0.327593D+00-0.934179D+00 0.167351D+00 50-0.171280D+00 0.959495D-01-0.303860D-02-0.309300D+00 0.307448D-01 51 0.155775D+00-0.557772D-01-0.617108D-01-0.345474D+00 0.768162D-01 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53-0.691317D-01-0.497611D-02-0.177316D+00 0.196237D+00-0.593642D-01 54 0.269345D+00-0.138547D+00-0.170480D+00 0.213403D+00-0.259636D-01 55 0.288325D-01 0.146538D+00-0.610025D-02 0.454382D-01 0.154100D+00 56-0.933568D-01-0.714209D+00 0.282556D-01-0.263605D+00-0.850446D+00 57-0.467901D+00-0.231823D+00-0.197232D+00 0.669724D-01 0.319039D+00 58 0.158361D-01 0.549513D-01-0.581171D+00-0.819925D-01-0.128614D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.375902D+00 0.468411D+00-0.213414D-02 0.632562D-01 0.125155D+00 NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 20 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 1258 (NRdTot) IGWInf( 8) = 160096 (NGWTot) IGWInf( 9) = 160096 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 59 IGWInf(19) = 59 IGWInf(20) = 59 IGWInf(21) = 59 IGWInf(22) = 20 IGWInf(23) = 20 IGWInf(24) = 0 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 62 124 186 248 2 1 2 3 4 5 3 0 7900 15800 23554 31454 4 62 62 62 62 62 6 7 8 9 10 1 310 373 436 499 561 2 6 7 8 9 10 3 39354 47376 55398 63420 71320 4 63 63 63 62 63 11 12 13 14 15 1 624 688 752 816 878 2 11 12 13 14 15 3 79366 87534 95702 103870 111770 4 64 64 64 62 64 16 17 18 19 20 1 942 1005 1069 1133 1195 2 16 17 18 19 20 3 119938 127984 136152 144320 152074 4 63 64 64 62 63 Leave Link 302 at Tue Jun 08 16:54:34 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 2 3 4 5 1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02 3 0.000000D+00-0.530818D-01-0.214442D-02-0.124949D-03 0.103983D-02 4 0.000000D+00 0.194700D-01 0.251041D-02 0.653809D-03 0.304755D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03 8 0.530818D-01 0.000000D+00-0.110064D-01 0.103983D-02 0.635621D-03 9-0.194700D-01 0.000000D+00 0.581696D-01 0.304755D-02 0.549626D-03 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02 13 0.214442D-02 0.110064D-01 0.000000D+00 0.418412D-01 0.348464D-02 14-0.251041D-02-0.581696D-01 0.000000D+00 0.377641D-01 0.675984D-03 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01 18 0.124949D-03-0.103983D-02-0.418412D-01 0.000000D+00 0.530818D-01 19-0.653809D-03-0.304755D-02-0.377641D-01 0.000000D+00-0.194700D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00 23-0.103983D-02-0.635621D-03-0.348464D-02-0.530818D-01 0.000000D+00 24-0.304755D-02-0.549626D-03-0.675984D-03 0.194700D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05 27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04 28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03 31 0.000000D+00 0.000000D+00-0.756778D-03 0.105060D-01 0.144553D-02 32 0.000000D+00-0.574194D-05-0.253016D-02-0.458845D-01-0.168876D-02 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04 36 0.000000D+00 0.000000D+00-0.292034D-05-0.519017D-03 0.701701D-04 37 0.000000D+00 0.000000D+00-0.628945D-05-0.239002D-02-0.262166D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03 40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05 44-0.105060D-01-0.144553D-02-0.247565D-05 0.000000D+00 0.000000D+00 45 0.458845D-01 0.168876D-02 0.426938D-05 0.000000D+00 0.574194D-05 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00 50 0.519017D-03-0.701701D-04 0.000000D+00 0.000000D+00 0.000000D+00 51 0.239002D-02 0.262166D-03 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00 54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01 57-0.418412D-01-0.348464D-02-0.831776D-03-0.214442D-02-0.110064D-01 58-0.377641D-01-0.675984D-03 0.286808D-03 0.251041D-02 0.581696D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02 6 7 8 9 10 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00 3-0.794270D-02-0.340046D-04 0.207983D-04 0.000000D+00 0.000000D+00 4-0.794698D-03 0.286991D-04 0.386424D-04 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00 8-0.971351D-01-0.505032D-02 0.252241D-05 0.000000D+00 0.000000D+00 9-0.817743D-01 0.673572D-02 0.216485D-05 0.574194D-05 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05 13-0.227721D-02-0.119803D+00 0.444223D-04 0.756778D-03 0.292034D-05 14-0.819884D-02 0.410516D-01 0.160995D-04 0.253016D-02 0.628945D-05 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.127516D-04 0.373366D-02 0.365540D-02 0.281283D-01 0.965191D-03 18-0.207983D-04-0.782002D-02 0.794270D-02-0.105060D-01 0.519017D-03 19-0.386424D-04-0.222782D-02 0.794698D-03 0.458845D-01 0.239002D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.141086D-04 0.733850D-01 0.868373D-03 0.884461D-04 23-0.252241D-05-0.482697D-04 0.971351D-01-0.144553D-02-0.701701D-04 24-0.216485D-05-0.151349D-05 0.817743D-01 0.168876D-02 0.262166D-03 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.628247D+00 0.202317D-02 0.000000D+00 0.000000D+00 0.000000D+00 27 0.202317D-02 0.628247D+00 0.000000D+00 0.100372D-02 0.418796D-05 28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03 29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01 31 0.000000D+00-0.842362D-03 0.804907D-03 0.000000D+00 0.443157D-01 32 0.000000D+00-0.983809D-03-0.398679D-03 0.000000D+00 0.518684D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00 36 0.000000D+00 0.000000D+00 0.538982D-03-0.443157D-01 0.000000D+00 37 0.000000D+00-0.108508D-05-0.746473D-03-0.518684D-01 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.470273D-02 0.522728D-02 0.588881D-01 40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02 41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.321682D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 44-0.804907D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 45 0.398679D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.984638D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.330450D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 50-0.538982D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 51 0.746473D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.470273D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 54 0.108480D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.137867D-04 0.000000D+00 0.393366D-02 0.128636D-05 0.000000D+00 57-0.444223D-04-0.333745D-05 0.227721D-02-0.247565D-05 0.000000D+00 58-0.160995D-04 0.114878D-05 0.819884D-02 0.426938D-05 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 0.000000D+00 0.202317D-02 0.000000D+00 0.000000D+00 11 12 13 14 15 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 0.281283D-01 0.353022D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.105060D-01 0.498311D-02 4 0.000000D+00 0.000000D+00 0.000000D+00-0.458845D-01-0.592685D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.868373D-03 0.966281D-05 8 0.000000D+00 0.000000D+00 0.000000D+00 0.144553D-02 0.264768D-04 9 0.000000D+00 0.136022D-05 0.000000D+00-0.168876D-02-0.209114D-04 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.594947D-03 0.000000D+00 0.128636D-05 0.000000D+00 13 0.000000D+00-0.211582D-03 0.000000D+00 0.247565D-05 0.000000D+00 14 0.000000D+00 0.156280D-02 0.000000D+00-0.426938D-05 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.265227D-03 0.353022D-02 0.825155D-05 0.000000D+00 0.000000D+00 18 0.429871D-03-0.498311D-02 0.160892D-05 0.000000D+00 0.000000D+00 19 0.617012D-03 0.592685D-02 0.289996D-04 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.272311D-03 0.966281D-05 0.000000D+00 0.151842D-05 0.000000D+00 23 0.788941D-04-0.264768D-04 0.000000D+00 0.000000D+00 0.000000D+00 24 0.766440D-03 0.209114D-04 0.000000D+00-0.574194D-05-0.136022D-05 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.741214D-03 0.984638D-05 27 0.000000D+00 0.276701D-02 0.000000D+00 0.000000D+00 0.000000D+00 28 0.470273D-02 0.984638D-05 0.108480D-04 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.420214D-02 0.729161D-01 0.441117D-02 0.000000D+00 0.000000D+00 31 0.823290D-02-0.123539D+00 0.233762D-02 0.000000D+00 0.000000D+00 32 0.366527D-02 0.252183D-01 0.910440D-02 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.736604D-01 0.472243D-02 0.736201D-01 0.000000D+00 0.000000D+00 36 0.126295D+00-0.922320D-02-0.399271D-01 0.000000D+00 0.000000D+00 37-0.174420D-01-0.379039D-02 0.121001D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.628247D+00 0.248155D-03 0.104761D-01 0.000000D+00 0.000000D+00 40 0.248155D-03 0.628247D+00 0.226539D-02 0.000000D+00 0.000000D+00 41 0.104761D-01 0.226539D-02 0.628247D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 43 0.000000D+00 0.000000D+00 0.000000D+00 0.215555D+00 0.729161D-01 44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.123539D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.252183D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.000000D+00 0.000000D+00 0.000000D+00 0.582581D-01 0.628247D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.000000D+00 0.000000D+00 0.000000D+00 0.410850D-01 0.472243D-02 50 0.000000D+00 0.000000D+00 0.000000D+00 0.443157D-01 0.922320D-02 51 0.000000D+00 0.000000D+00 0.000000D+00 0.518684D-01 0.379039D-02 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 0.000000D+00 0.000000D+00 0.522728D-02 0.248155D-03 54 0.000000D+00 0.000000D+00 0.000000D+00 0.542436D-02 0.226539D-02 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.000000D+00 0.000000D+00 0.000000D+00 0.105097D-02 0.594947D-03 57 0.000000D+00 0.000000D+00 0.000000D+00-0.756778D-03 0.211582D-03 58 0.000000D+00 0.000000D+00 0.000000D+00-0.253016D-02-0.156280D-02 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 0.000000D+00 0.000000D+00 0.100372D-02 0.276701D-02 16 17 18 19 20 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.965191D-03 0.265227D-03 0.825155D-05 0.339467D-01 0.373366D-02 3-0.519017D-03-0.429871D-03-0.160892D-05 0.418412D-01 0.782002D-02 4-0.239002D-02-0.617012D-03-0.289996D-04 0.377641D-01 0.222782D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.884461D-04 0.272311D-03 0.000000D+00 0.146098D-02 0.141086D-04 8 0.701701D-04-0.788941D-04 0.000000D+00 0.348464D-02 0.482697D-04 9-0.262166D-03-0.766440D-03 0.000000D+00 0.675984D-03 0.151349D-05 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.314525D-03 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.831776D-03 0.333745D-05 14 0.000000D+00 0.000000D+00 0.000000D+00-0.286808D-03-0.114878D-05 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.134744D-02 0.129396D-04 18 0.000000D+00 0.000000D+00 0.000000D+00 0.214442D-02 0.340046D-04 19 0.000000D+00 0.000000D+00 0.000000D+00-0.251041D-02-0.286991D-04 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.356843D-01 0.388566D-02 23 0.000000D+00 0.000000D+00 0.000000D+00 0.110064D-01 0.505032D-02 24 0.000000D+00 0.000000D+00 0.000000D+00-0.581696D-01-0.673572D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.756512D-03 0.470273D-02 0.108480D-04 0.677342D-04 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.856840D-05 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.497076D-02 0.202317D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.128636D-05 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.247565D-05 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00-0.426938D-05 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.410850D-01 0.420214D-02 0.441117D-02 0.105097D-02 0.479467D-03 44-0.443157D-01-0.823290D-02-0.233762D-02 0.756778D-03 0.842362D-03 45-0.518684D-01-0.366527D-02-0.910440D-02 0.253016D-02 0.983809D-03 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02 48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00 50 0.000000D+00-0.126295D+00 0.399271D-01 0.292034D-05 0.000000D+00 51 0.000000D+00 0.174420D-01-0.121001D+00 0.628945D-05 0.108508D-05 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00 54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01 57-0.292034D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.119803D+00 58-0.628945D-05 0.000000D+00 0.000000D+00 0.000000D+00-0.410516D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00 Leave Link 303 at Tue Jun 08 16:54:35 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:54:38 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308251148796 DIIS: error= 4.50D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308251148796 IErMin= 1 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 7.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.84D-07 MaxDP=9.71D-06 OVMax= 1.25D-06 SCF Done: E(RB+HF-LYP) = -382.308251149 A.U. after 1 cycles Convg = 0.8843D-06 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473484030D+02 PE=-1.776414688450D+03 EE= 5.723597600827D+02 Leave Link 502 at Tue Jun 08 16:54:49 2004, MaxMem= 13107200 cpu: 10.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66750 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53166 -0.51017 -0.45745 Alpha occ. eigenvalues -- -0.43937 -0.41060 -0.39795 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34730 -0.32450 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26354 -0.21244 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09037 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34072 0.37937 0.38146 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68280 0.71724 0.77956 0.79458 Molecular Orbital Coefficients 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O EIGENVALUES -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 1 1 C 1S 0.69929 0.69929 -0.02805 0.02825 0.02753 2 2S 0.03157 0.03136 0.00413 -0.00407 -0.00789 3 2PX -0.00005 0.00001 0.00078 -0.00077 0.00203 4 2PY 0.00091 0.00064 -0.00413 0.00410 -0.00284 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.01915 -0.01941 0.00771 -0.01029 0.61289 7 2S -0.00771 -0.00688 0.00044 -0.00042 0.03035 8 2PX -0.00420 -0.00410 0.00013 -0.00021 0.00017 9 2PY 0.00123 0.00166 0.00008 -0.00002 0.00288 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S 0.01858 -0.01906 -0.00872 -0.01159 -0.33711 12 2S 0.00773 -0.00691 -0.00053 -0.00056 -0.02076 13 2PX 0.00346 -0.00324 -0.00013 -0.00019 -0.00119 14 2PY 0.00272 -0.00308 0.00000 -0.00007 0.00411 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S -0.69929 0.69929 0.02805 0.02825 -0.02753 17 2S -0.03157 0.03136 -0.00413 -0.00407 0.00789 18 2PX -0.00005 -0.00001 0.00078 0.00077 0.00203 19 2PY 0.00091 -0.00064 -0.00413 -0.00410 -0.00284 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S 0.01915 -0.01941 -0.00771 -0.01029 -0.61289 22 2S 0.00771 -0.00688 -0.00044 -0.00042 -0.03035 23 2PX -0.00420 0.00410 0.00013 0.00021 0.00017 24 2PY 0.00123 -0.00166 0.00008 0.00002 0.00288 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00033 0.00022 0.00006 -0.00006 -0.00564 27 7 H 1S -0.00033 0.00022 0.00008 0.00008 0.00321 28 8 H 1S -0.00033 0.00022 -0.00006 -0.00006 0.00564 29 9 C 1S 0.02744 -0.02781 0.69983 0.69974 -0.00995 30 2S 0.00673 -0.00679 0.03078 0.03077 -0.00056 31 2PX 0.00101 -0.00101 0.00072 0.00071 -0.00005 32 2PY -0.00395 0.00399 0.00109 0.00110 -0.00004 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S -0.00018 0.00019 -0.00811 -0.00810 0.00093 35 2S -0.00047 0.00048 -0.00761 -0.00761 0.00024 36 2PX -0.00001 0.00001 0.00296 0.00296 0.00000 37 2PY 0.00028 -0.00029 0.00352 0.00351 -0.00012 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00015 -0.00014 0.00019 0.00019 -0.00016 40 12 H 1S -0.00033 0.00034 -0.00642 -0.00642 0.00014 41 13 H 1S 0.00003 -0.00003 0.00022 0.00022 0.00001 42 14 C 1S -0.02744 -0.02781 -0.69983 0.69974 0.00995 43 2S -0.00673 -0.00679 -0.03078 0.03077 0.00056 44 2PX 0.00101 0.00101 0.00072 -0.00071 -0.00005 45 2PY -0.00395 -0.00399 0.00109 -0.00110 -0.00004 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00033 0.00034 0.00642 -0.00642 -0.00014 48 16 C 1S 0.00018 0.00019 0.00811 -0.00810 -0.00093 49 2S 0.00047 0.00048 0.00761 -0.00761 -0.00024 50 2PX -0.00001 -0.00001 0.00296 -0.00296 0.00000 51 2PY 0.00028 0.00029 0.00352 -0.00351 -0.00012 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S -0.00015 -0.00014 -0.00019 0.00019 0.00016 54 18 H 1S -0.00003 -0.00003 -0.00022 0.00022 -0.00001 55 19 C 1S -0.01858 -0.01906 0.00872 -0.01159 0.33711 56 2S -0.00773 -0.00691 0.00053 -0.00056 0.02076 57 2PX 0.00346 0.00324 -0.00013 0.00019 -0.00119 58 2PY 0.00272 0.00308 0.00000 0.00007 0.00411 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00033 0.00022 -0.00008 0.00008 -0.00321 6 7 8 9 10 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O EIGENVALUES -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 1 1 C 1S 0.00709 -0.00758 0.02837 -0.00018 0.00018 2 2S -0.00177 0.00229 -0.00732 -0.00016 0.00016 3 2PX 0.00519 0.00471 -0.00064 0.00002 -0.00002 4 2PY 0.00027 0.00185 -0.00316 0.00005 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.59773 0.33847 0.36460 -0.00079 0.00085 7 2S 0.02973 0.00914 0.01043 0.00001 -0.00004 8 2PX -0.00005 0.00100 0.00075 0.00001 0.00000 9 2PY 0.00284 -0.00344 -0.00338 -0.00010 0.00009 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.36431 0.61365 0.59789 0.00028 0.00058 12 2S -0.02165 0.02393 0.02285 0.00000 -0.00006 13 2PX -0.00112 0.00036 -0.00006 0.00000 -0.00002 14 2PY 0.00392 0.00164 0.00186 -0.00008 -0.00003 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.00709 0.00758 0.02837 0.00018 0.00018 17 2S -0.00177 -0.00229 -0.00732 0.00016 0.00016 18 2PX -0.00519 0.00471 0.00064 0.00002 0.00002 19 2PY -0.00027 0.00185 0.00316 0.00005 0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S 0.59773 -0.33847 0.36460 0.00079 0.00085 22 2S 0.02973 -0.00914 0.01043 -0.00001 -0.00004 23 2PX 0.00005 0.00100 -0.00075 0.00001 0.00000 24 2PY -0.00284 -0.00344 0.00338 -0.00010 -0.00009 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00552 -0.00290 -0.00332 -0.00010 0.00010 27 7 H 1S 0.00338 -0.00544 -0.00546 -0.00001 -0.00002 28 8 H 1S -0.00552 0.00290 -0.00332 0.00010 0.00010 29 9 C 1S 0.00248 0.00366 0.01422 0.00900 0.00900 30 2S 0.00010 0.00021 0.00062 -0.00689 -0.00689 31 2PX 0.00011 0.00000 0.00000 -0.00300 -0.00300 32 2PY 0.00006 0.00003 0.00017 -0.00345 -0.00345 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S -0.00044 0.00009 -0.00108 0.70048 0.70048 35 2S -0.00010 -0.00005 -0.00028 0.03086 0.03086 36 2PX -0.00002 0.00005 0.00004 -0.00087 -0.00087 37 2PY 0.00004 0.00002 0.00017 -0.00095 -0.00094 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00016 -0.00006 0.00007 -0.00636 -0.00636 40 12 H 1S -0.00005 -0.00006 -0.00022 0.00004 0.00004 41 13 H 1S -0.00001 0.00001 -0.00001 -0.00637 -0.00637 42 14 C 1S 0.00248 -0.00366 0.01422 -0.00900 0.00900 43 2S 0.00010 -0.00021 0.00062 0.00689 -0.00689 44 2PX -0.00011 0.00000 0.00000 -0.00300 0.00300 45 2PY -0.00006 0.00003 -0.00017 -0.00345 0.00345 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S -0.00005 0.00006 -0.00022 -0.00004 0.00004 48 16 C 1S -0.00044 -0.00009 -0.00108 -0.70048 0.70048 49 2S -0.00010 0.00005 -0.00028 -0.03086 0.03086 50 2PX 0.00002 0.00005 -0.00004 -0.00087 0.00087 51 2PY -0.00004 0.00002 -0.00017 -0.00095 0.00094 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00016 0.00006 0.00007 0.00636 -0.00636 54 18 H 1S -0.00001 -0.00001 -0.00001 0.00637 -0.00637 55 19 C 1S -0.36431 -0.61365 0.59789 -0.00028 0.00058 56 2S -0.02165 -0.02393 0.02285 0.00000 -0.00006 57 2PX 0.00112 0.00036 0.00006 0.00000 0.00002 58 2PY -0.00392 0.00164 -0.00186 -0.00008 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0.00000 0.82964 39 11 H 1S 0.25064 0.00582 0.00000 0.58675 40 12 H 1S -0.01484 -0.00204 0.00000 0.00204 0.59545 41 13 H 1S 0.02751 0.22812 0.00000 -0.02373 -0.00509 42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 59 2PZ 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0.00000 -0.00001 0.00000 59 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 60 20 H 1S 0.00002 0.00000 0.00000 0.00000 -0.00694 56 57 58 59 60 56 2S 0.83248 57 2PX 0.00000 0.61636 58 2PY 0.00000 0.00000 0.60250 59 2PZ 0.00000 0.00000 0.00000 0.79897 60 20 H 1S 0.13971 0.22866 0.02650 0.00000 0.58888 Gross orbital populations: 1 1 1 C 1S 1.99066 2 2S 1.14605 3 2PX 0.94457 4 2PY 0.92992 5 2PZ 0.99332 6 2 C 1S 1.99077 7 2S 1.15782 8 2PX 0.96469 9 2PY 0.96281 10 2PZ 1.00104 11 3 C 1S 1.99080 12 2S 1.16018 13 2PX 0.97419 14 2PY 0.95010 15 2PZ 1.00138 16 4 C 1S 1.99066 17 2S 1.14605 18 2PX 0.94457 19 2PY 0.92992 20 2PZ 0.99332 21 5 C 1S 1.99077 22 2S 1.15782 23 2PX 0.96469 24 2PY 0.96281 25 2PZ 1.00104 26 6 H 1S 0.92079 27 7 H 1S 0.92230 28 8 H 1S 0.92079 29 9 C 1S 1.99088 30 2S 1.16280 31 2PX 0.98867 32 2PY 0.93595 33 2PZ 0.99805 34 10 C 1S 1.99097 35 2S 1.17797 36 2PX 0.99223 37 2PY 0.98744 38 2PZ 1.00622 39 11 H 1S 0.92367 40 12 H 1S 0.92312 41 13 H 1S 0.92066 42 14 C 1S 1.99088 43 2S 1.16280 44 2PX 0.98867 45 2PY 0.93595 46 2PZ 0.99805 47 15 H 1S 0.92312 48 16 C 1S 1.99097 49 2S 1.17797 50 2PX 0.99223 51 2PY 0.98744 52 2PZ 1.00622 53 17 H 1S 0.92367 54 18 H 1S 0.92066 55 19 C 1S 1.99080 56 2S 1.16018 57 2PX 0.97419 58 2PY 0.95010 59 2PZ 1.00138 60 20 H 1S 0.92230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778719 0.488320 -0.027150 -0.009776 -0.026980 -0.024563 2 C 0.488320 4.810655 0.508959 -0.026980 -0.010505 0.387880 3 C -0.027150 0.508959 4.815090 0.488801 -0.030711 -0.025274 4 C -0.009776 -0.026980 0.488801 4.778719 0.488320 0.001331 5 C -0.026980 -0.010505 -0.030711 0.488320 4.810655 0.000032 6 H -0.024563 0.387880 -0.025274 0.001331 0.000032 0.586993 7 H 0.001335 -0.025205 0.387926 -0.025303 0.001342 -0.003826 8 H 0.001331 0.000032 0.001346 -0.024563 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411854 -0.024072 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026069 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411854 -0.024072 0.000749 0.000016 0.000818 -0.003040 15 H -0.026069 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488801 -0.030711 -0.011067 -0.027150 0.508959 0.001346 20 H -0.025303 0.001342 0.000039 0.001335 -0.025205 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025205 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387926 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025303 -0.024563 0.411854 -0.023794 -0.003533 -0.026069 5 C 0.001342 0.387880 -0.024072 -0.003969 -0.000563 0.001086 6 H -0.003826 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588877 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586993 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798237 0.586095 -0.023816 0.386257 10 C 0.000029 -0.000607 0.586095 4.849826 0.385952 -0.027660 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386257 -0.027660 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388264 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003826 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411854 -0.026069 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024072 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388264 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583950 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798237 0.386257 0.586095 -0.023816 -0.024045 15 H 0.000000 0.386257 0.595454 -0.027660 0.002044 -0.005090 16 C 0.000000 0.586095 -0.027660 4.849826 0.385952 0.388264 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388264 -0.023727 0.583950 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488801 -0.025303 2 C -0.030711 0.001342 3 C -0.011067 0.000039 4 C -0.027150 0.001335 5 C 0.508959 -0.025205 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003826 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815090 0.387926 20 H 0.387926 0.588877 Mulliken atomic charges: 1 1 C -0.004524 2 C -0.077122 3 C -0.076644 4 C -0.004524 5 C -0.077122 6 H 0.079213 7 H 0.077700 8 H 0.079213 9 C -0.076356 10 C -0.154825 11 H 0.076331 12 H 0.076884 13 H 0.079344 14 C -0.076356 15 H 0.076884 16 C -0.154825 17 H 0.076331 18 H 0.079344 19 C -0.076644 20 H 0.077700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004524 2 C 0.002091 3 C 0.001056 4 C -0.004524 5 C 0.002091 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000528 10 C 0.000850 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000528 15 H 0.000000 16 C 0.000850 17 H 0.000000 18 H 0.000000 19 C 0.001056 20 H 0.000000 Sum of Mulliken charges= 0.00000 N-N= 4.458993288159D+02 E-N=-1.776414678517D+03 KE= 3.758473484030D+02 Symmetry AG KE= 1.814054751525D+02 Symmetry BG KE= 7.823291280964D+00 Symmetry AU KE= 4.696947254065D+00 Symmetry BU KE= 1.819216347156D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.02021 15.58257 2 (AG)--O -10.02016 15.58408 3 (BU)--O -10.00812 15.59109 4 (AG)--O -10.00811 15.59114 5 (BU)--O -10.00679 15.57120 6 (AG)--O -10.00678 15.56888 7 (BU)--O -10.00605 15.60601 8 (AG)--O -10.00591 15.61287 9 (BU)--O -9.99233 15.59127 10 (AG)--O -9.99233 15.59127 11 (AG)--O -0.80951 1.39012 12 (BU)--O -0.75399 1.44904 13 (AG)--O -0.71797 1.46133 14 (BU)--O -0.69978 1.49972 15 (BU)--O -0.66750 1.55689 16 (AG)--O -0.58869 1.33435 17 (AG)--O -0.55892 1.34894 18 (BU)--O -0.53166 1.32250 19 (AG)--O -0.51017 1.16770 20 (AG)--O -0.45745 1.02470 21 (BU)--O -0.43937 1.07187 22 (BU)--O -0.41060 1.26647 23 (BU)--O -0.39795 1.14866 24 (AG)--O -0.39607 1.14355 25 (BU)--O -0.37397 1.15815 26 (BU)--O -0.35115 1.35245 27 (AG)--O -0.34730 1.15403 28 (AU)--O -0.32450 1.06381 29 (BU)--O -0.31125 1.19293 30 (AG)--O -0.29278 1.40686 31 (AG)--O -0.28746 1.32292 32 (BG)--O -0.26354 1.18151 33 (AU)--O -0.21244 1.28466 34 (BG)--O -0.19505 1.32255 35 (BG)--O -0.15308 1.40758 36 (AU)--V 0.03742 1.70113 37 (AU)--V 0.09037 1.81833 38 (BG)--V 0.11061 1.83357 39 (AU)--V 0.18220 2.01329 40 (BG)--V 0.27253 2.21150 41 (AG)--V 0.33223 2.26468 42 (BU)--V 0.34072 2.04602 43 (BU)--V 0.37937 2.59629 44 (AG)--V 0.38146 2.16550 45 (AG)--V 0.41097 2.78055 46 (BU)--V 0.41195 2.76645 47 (BU)--V 0.42676 2.31897 48 (AG)--V 0.43964 3.17159 49 (BU)--V 0.45276 2.75714 50 (AG)--V 0.47826 2.94891 51 (AG)--V 0.52624 2.91589 52 (BU)--V 0.54582 2.89874 53 (AG)--V 0.57601 2.71790 54 (BU)--V 0.59944 3.19297 55 (BU)--V 0.62498 3.00194 56 (AG)--V 0.63971 2.96280 57 (AG)--V 0.68280 3.18501 58 (BU)--V 0.71724 3.43060 59 (AG)--V 0.77956 3.43716 60 (BU)--V 0.79458 3.51215 Total kinetic energy from orbitals= 3.758473484030D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 08 16:54:51 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l9999.exe) Test job not archived. 1|1|UNPC-UNK|SP|RB3LYP|STO-3G|C10H10|PCUSER|08-Jun-2004|0||#P B3LYP/ST O-3G GUESS=READ GEOM=ALLCHECK POP=FULL IOP(3/33=1,3/36=-1)||Title Card Required||0,1|C,0,-1.2665282314,0.,-0.6759234384|C,0,-1.1952729704,0. ,0.7434426948|C,0,0.042966895,0.,1.4013577942|C,0,1.2665282314,0.,0.67 59234384|C,0,1.1952729704,0.,-0.7434426948|H,0,-2.1195673318,0.,1.3354 294411|H,0,0.074520287,0.,2.4995668645|H,0,2.1195673318,0.,-1.33542944 11|C,0,2.5613291298,0.,1.4284632991|C,0,3.7965105345,0.,0.8980075471|H ,0,3.9756208258,0.,-0.1832480927|H,0,2.4514372375,0.,2.5233689466|H,0, 4.688629921,0.,1.5350627896|C,0,-2.5613291298,0.,-1.4284632991|H,0,-2. 4514372375,0.,-2.5233689466|C,0,-3.7965105345,0.,-0.8980075471|H,0,-3. 9756208258,0.,0.1832480927|H,0,-4.688629921,0.,-1.5350627896|C,0,-0.04 2966895,0.,-1.4013577942|H,0,-0.074520287,0.,-2.4995668645||Version=x8 6-Win32-G03RevB.04|State=1-AG|HF=-382.3082511|RMSD=8.843e-007|PG=C02H [SGH(C10H10)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 16:54:53 2004. cclib-1.1/data/Gaussian/basicGaussian03/Mo4OCl4-sp.com0000664000175000017500000000067712106006177022222 0ustar noelnoel00000000000000%chk=mo4ocl4 %NProcShared=2 %Mem=500MB #p gfinput iop(6/7=3) iop(3/33=1) #B3LYP/Gen pseudo=read #SP Mo4OCl4 restricted single point -2 1 Mo 0.000325 -0.000325 0.051810 O 0.000206 -0.000206 1.741504 Cl 1.711727 -1.711727 -0.659846 Cl -1.710992 -1.711738 -0.660079 Cl -1.711004 1.711004 -0.660311 Cl 1.711738 1.710992 -0.660079 Mo Cl 0 LanL2MB **** O 0 6-31G(d) **** Mo Cl 0 LanL2 cclib-1.1/data/Gaussian/basicGaussian03/dvb_raman.out0000664000175000017500000065361212106006177022446 0ustar noelnoel00000000000000 Entering Link 1 = C:\Gaussian\l1.exe PID= 3700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Mar-2006 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------- #p rb3lyp/sto-3g freq=raman --------------------------- 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/6=3,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; Leave Link 1 at Sun Mar 19 17:56:01 2006, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sun Mar 19 17:56:06 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4212 calculate D2E/DX2 analytically ! ! B2 1.4022 calculate D2E/DX2 analytically ! ! B3 1.4224 calculate D2E/DX2 analytically ! ! B4 1.4212 calculate D2E/DX2 analytically ! ! B5 1.0976 calculate D2E/DX2 analytically ! ! B6 1.0987 calculate D2E/DX2 analytically ! ! B7 1.0976 calculate D2E/DX2 analytically ! ! B8 1.4976 calculate D2E/DX2 analytically ! ! B9 1.3443 calculate D2E/DX2 analytically ! ! B10 1.096 calculate D2E/DX2 analytically ! ! B11 1.1004 calculate D2E/DX2 analytically ! ! B12 1.0962 calculate D2E/DX2 analytically ! ! B13 1.4976 calculate D2E/DX2 analytically ! ! B14 1.1004 calculate D2E/DX2 analytically ! ! B15 1.3443 calculate D2E/DX2 analytically ! ! B16 1.096 calculate D2E/DX2 analytically ! ! B17 1.0962 calculate D2E/DX2 analytically ! ! B18 1.4022 calculate D2E/DX2 analytically ! ! B19 1.0987 calculate D2E/DX2 analytically ! ! A1 120.857 calculate D2E/DX2 analytically ! ! A2 121.3537 calculate D2E/DX2 analytically ! ! A3 117.7892 calculate D2E/DX2 analytically ! ! A4 119.7646 calculate D2E/DX2 analytically ! ! A5 119.6288 calculate D2E/DX2 analytically ! ! A6 119.7646 calculate D2E/DX2 analytically ! ! A7 119.1716 calculate D2E/DX2 analytically ! ! A8 126.5934 calculate D2E/DX2 analytically ! ! A9 122.647 calculate D2E/DX2 analytically ! ! A10 114.4338 calculate D2E/DX2 analytically ! ! A11 121.2283 calculate D2E/DX2 analytically ! ! A12 123.0392 calculate D2E/DX2 analytically ! ! A13 114.4338 calculate D2E/DX2 analytically ! ! A14 126.5934 calculate D2E/DX2 analytically ! ! A15 122.647 calculate D2E/DX2 analytically ! ! A16 121.2283 calculate D2E/DX2 analytically ! ! A17 120.857 calculate D2E/DX2 analytically ! ! A18 119.6288 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 180.0 calculate D2E/DX2 analytically ! ! D4 180.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 180.0 calculate D2E/DX2 analytically ! ! D8 0.0 calculate D2E/DX2 analytically ! ! D9 0.0 calculate D2E/DX2 analytically ! ! D10 180.0 calculate D2E/DX2 analytically ! ! D11 180.0 calculate D2E/DX2 analytically ! ! D12 180.0 calculate D2E/DX2 analytically ! ! D13 0.0 calculate D2E/DX2 analytically ! ! D14 0.0 calculate D2E/DX2 analytically ! ! D15 180.0 calculate D2E/DX2 analytically ! ! D16 0.0 calculate D2E/DX2 analytically ! ! D17 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 19 17:56:08 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Sun Mar 19 17:56:10 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sun Mar 19 17:56:14 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Sun Mar 19 17:56:16 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Sun Mar 19 17:56:22 2006, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 19 17:56:24 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.333246093857 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sun Mar 19 17:56:28 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.226224515418 DIIS: error= 2.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.226224515418 IErMin= 1 ErrMin= 2.16D-02 ErrMax= 2.16D-02 EMaxC= 1.00D-01 BMatC= 5.61D-02 BMatP= 5.61D-02 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.58D-03 MaxDP=1.13D-01 OVMax= 1.28D-02 Cycle 2 Pass 0 IDiag 1: E= -382.271794731676 Delta-E= -0.045570216259 Rises=F Damp=T DIIS: error= 4.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.271794731676 IErMin= 2 ErrMin= 4.94D-03 ErrMax= 4.94D-03 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 5.61D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 Coeff-Com: -0.273D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.260D+00 0.126D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.52D-02 DE=-4.56D-02 OVMax= 3.03D-02 Cycle 3 Pass 0 IDiag 1: E= -382.306221678355 Delta-E= -0.034426946679 Rises=F Damp=F DIIS: error= 5.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.306221678355 IErMin= 2 ErrMin= 4.94D-03 ErrMax= 5.86D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 3.56D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 Coeff-Com: -0.170D+00 0.730D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.160D+00 0.687D+00 0.473D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=2.57D-02 DE=-3.44D-02 OVMax= 1.98D-02 Cycle 4 Pass 0 IDiag 1: E= -382.308023589916 Delta-E= -0.001801911561 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308023589916 IErMin= 4 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: -0.119D-01 0.461D-01 0.254D+00 0.712D+00 Coeff-En: 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.116D-01 0.452D-01 0.251D+00 0.716D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=7.38D-03 DE=-1.80D-03 OVMax= 6.35D-03 Cycle 5 Pass 0 IDiag 1: E= -382.308237226849 Delta-E= -0.000213636933 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308237226849 IErMin= 5 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.947D-03 0.167D-02 0.127D+00 0.402D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.943D-03 0.166D-02 0.127D+00 0.401D+00 0.472D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=9.04D-04 DE=-2.14D-04 OVMax= 8.34D-04 Cycle 6 Pass 0 IDiag 1: E= -382.308247327122 Delta-E= -0.000010100273 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308247327122 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 8.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.384D-03 0.238D-01 0.735D-01 0.109D+00 0.794D+00 Coeff: 0.139D-04-0.384D-03 0.238D-01 0.735D-01 0.109D+00 0.794D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=6.55D-05 DE=-1.01D-05 OVMax= 1.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -382.308266573313 Delta-E= -0.000019246191 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266573313 IErMin= 1 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=6.55D-05 DE=-1.92D-05 OVMax= 3.35D-05 Cycle 8 Pass 1 IDiag 1: E= -382.308266574787 Delta-E= -0.000000001474 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266574787 IErMin= 2 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.00D-05 DE=-1.47D-09 OVMax= 2.94D-05 Cycle 9 Pass 1 IDiag 1: E= -382.308266579817 Delta-E= -0.000000005030 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308266579817 IErMin= 3 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00 0.217D+00 0.629D+00 Coeff: 0.154D+00 0.217D+00 0.629D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=7.18D-06 DE=-5.03D-09 OVMax= 5.20D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308266579924 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579924 IErMin= 4 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.298D-01 0.376D+00 0.597D+00 Coeff: -0.346D-02 0.298D-01 0.376D+00 0.597D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.45D-06 DE=-1.07D-10 OVMax= 2.83D-06 Cycle 11 Pass 1 IDiag 1: E= -382.308266579964 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579964 IErMin= 5 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 3.61D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-02 0.891D-02 0.194D+00 0.363D+00 0.442D+00 Coeff: -0.801D-02 0.891D-02 0.194D+00 0.363D+00 0.442D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=7.50D-07 DE=-4.00D-11 OVMax= 5.57D-07 Cycle 12 Pass 1 IDiag 1: E= -382.308266579971 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308266579971 IErMin= 6 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 3.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02-0.143D-03 0.910D-02 0.297D-01 0.875D-01 0.875D+00 Coeff: -0.136D-02-0.143D-03 0.910D-02 0.297D-01 0.875D-01 0.875D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=4.13D-08 DE=-6.82D-12 OVMax= 7.22D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 12 cycles Convg = 0.3924D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473468954D+02 PE=-1.776414686951D+03 EE= 5.723597445886D+02 Leave Link 502 at Sun Mar 19 17:57:18 2006, MaxMem= 13107200 cpu: 48.0 (Enter C:\Gaussian\l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Sun Mar 19 17:57:20 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Sun Mar 19 17:57:23 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 19 17:57:24 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 13107078. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Mar 19 18:00:37 2006, MaxMem= 13107200 cpu: 191.0 (Enter C:\Gaussian\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 13107200 using IRadAn= 2. Store integrals in memory, NReq= 2080155. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 181 with in-core refinement. Isotropic polarizability for W= 0.000000 74.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Mar 19 18:05:11 2006, MaxMem= 13107200 cpu: 272.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.021502 2 C -0.079686 3 C -0.083002 4 C 0.021502 5 C -0.079686 6 H 0.058835 7 H 0.057849 8 H 0.058835 9 C 0.038356 10 C -0.167047 11 H 0.050754 12 H 0.023536 13 H 0.078905 14 C 0.038356 15 H 0.023536 16 C -0.167047 17 H 0.050754 18 H 0.078905 19 C -0.083002 20 H 0.057849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021502 2 C -0.020852 3 C -0.025154 4 C 0.021502 5 C -0.020852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.061891 10 C -0.037389 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.061891 15 H 0.000000 16 C -0.037389 17 H 0.000000 18 H 0.000000 19 C -0.025154 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9930 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288870D+02 E-N=-1.776414687475D+03 KE= 3.758473468954D+02 Symmetry AG KE= 1.814054756938D+02 Symmetry BG KE= 7.823291432164D+00 Symmetry AU KE= 4.696947505287D+00 Symmetry BU KE= 1.819216322641D+02 Exact polarizability: 68.238 6.778 143.010 0.000 0.000 11.343 Approx polarizability: 124.068 22.165 223.847 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 19 18:05:14 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Mar 19 18:05:17 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 19 18:05:19 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Mar 19 18:08:34 2006, MaxMem= 13107200 cpu: 194.0 (Enter C:\Gaussian\l716.exe) Dipole =-6.07657894D-15 2.54261735D-14 1.23080354D-33 Polarizability= 6.82381531D+01 6.77760234D+00 1.43009894D+02 -3.50998612D-11-3.07559275D-10 1.13434632D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017487 0.000000000 -0.000046490 2 6 -0.000034923 0.000000000 0.000009109 3 6 0.000018504 0.000000000 -0.000001557 4 6 0.000017487 0.000000000 0.000046490 5 6 0.000034923 0.000000000 -0.000009109 6 1 0.000001512 0.000000000 -0.000004674 7 1 -0.000008082 0.000000000 0.000003389 8 1 -0.000001512 0.000000000 0.000004674 9 6 -0.000034605 0.000000000 -0.000043229 10 6 0.000011772 0.000000000 -0.000002230 11 1 0.000008207 0.000000000 0.000013655 12 1 -0.000003352 0.000000000 0.000008411 13 1 -0.000005130 0.000000000 0.000006983 14 6 0.000034605 0.000000000 0.000043229 15 1 0.000003352 0.000000000 -0.000008411 16 6 -0.000011772 0.000000000 0.000002230 17 1 -0.000008207 0.000000000 -0.000013655 18 1 0.000005130 0.000000000 -0.000006983 19 6 -0.000018504 0.000000000 0.000001557 20 1 0.000008082 0.000000000 -0.000003389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046490 RMS 0.000016162 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000030( 1) 3 C 2 0.000037( 2) 1 0.000289( 20) 4 C 3 0.000004( 3) 2 0.000252( 21) 1 0.000000( 38) 0 5 C 4 0.000006( 4) 3 0.000075( 22) 2 0.000000( 39) 0 6 H 2 -0.000004( 5) 1 -0.000007( 23) 5 0.000000( 40) 0 7 H 3 0.000004( 6) 2 -0.000017( 24) 1 0.000000( 41) 0 8 H 5 -0.000004( 7) 4 -0.000007( 25) 3 0.000000( 42) 0 9 C 4 -0.000028( 8) 3 -0.000099( 26) 2 0.000000( 43) 0 10 C 9 0.000008( 9) 4 0.000098( 27) 3 0.000000( 44) 0 11 H 10 -0.000012( 10) 9 0.000023( 28) 4 0.000000( 45) 0 12 H 9 0.000009( 11) 4 -0.000004( 29) 3 0.000000( 46) 0 13 H 10 0.000000( 12) 9 -0.000018( 30) 4 0.000000( 47) 0 14 C 1 -0.000028( 13) 2 0.000099( 31) 3 0.000000( 48) 0 15 H 14 0.000009( 14) 1 -0.000004( 32) 2 0.000000( 49) 0 16 C 14 0.000008( 15) 1 0.000098( 33) 2 0.000000( 50) 0 17 H 16 -0.000012( 16) 14 0.000023( 34) 1 0.000000( 51) 0 18 H 16 0.000000( 17) 14 -0.000018( 35) 1 0.000000( 52) 0 19 C 5 0.000010( 18) 4 0.000007( 36) 3 0.000000( 53) 0 20 H 19 0.000004( 19) 5 -0.000017( 37) 4 0.000000( 54) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000289331 RMS 0.000060614 Leave Link 716 at Sun Mar 19 18:08:36 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Leave Link 106 at Sun Mar 19 18:08:41 2006, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Sun Mar 19 18:08:45 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Sun Mar 19 18:08:54 2006, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 445.8993288870 hartrees. Leave Link 303 at Sun Mar 19 18:08:56 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Mar 19 18:08:59 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382239. IEnd= 195230 IEndB= 195230 NGot= 13107200 MDV= 11256892 LenX= 11256892 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266580315 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266580315 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.72D-04 MaxDP=6.16D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -382.308246208820 Delta-E= 0.000020371495 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -382.308266580315 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 9.09D-05 BMatP= 5.71D-05 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: 0.568D+00 0.432D+00 Coeff-En: 0.542D+00 0.458D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=4.14D-03 DE= 2.04D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -382.308375870448 Delta-E= -0.000129661629 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308375870448 IErMin= 3 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.166D+00 0.254D+00 0.580D+00 Coeff-En: 0.000D+00 0.466D-01 0.953D+00 Coeff: 0.165D+00 0.253D+00 0.581D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=1.26D-03 DE=-1.30D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -382.308387896532 Delta-E= -0.000012026084 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308387896532 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 9.61D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.977D-01 0.152D+00 0.370D+00 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.976D-01 0.152D+00 0.369D+00 0.382D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.51D-04 DE=-1.20D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -382.308388415768 Delta-E= -0.000000519236 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308388415768 IErMin= 5 ErrMin= 9.62D-06 ErrMax= 9.62D-06 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-02 0.804D-02 0.354D-01 0.699D-01 0.880D+00 Coeff: 0.690D-02 0.804D-02 0.354D-01 0.699D-01 0.880D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.19D-05 DE=-5.19D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -382.308388420276 Delta-E= -0.000000004508 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308388420276 IErMin= 6 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03-0.263D-02 0.385D-02 0.211D-01 0.494D+00 0.484D+00 Coeff: -0.548D-03-0.263D-02 0.385D-02 0.211D-01 0.494D+00 0.484D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=1.26D-05 DE=-4.51D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -382.308388421253 Delta-E= -0.000000000976 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308388421253 IErMin= 7 ErrMin= 9.30D-07 ErrMax= 9.30D-07 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 6.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-03-0.204D-02-0.226D-02-0.130D-02 0.769D-01 0.218D+00 Coeff-Com: 0.711D+00 Coeff: -0.971D-03-0.204D-02-0.226D-02-0.130D-02 0.769D-01 0.218D+00 Coeff: 0.711D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.98D-06 DE=-9.76D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -382.308388421309 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.308388421309 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03-0.581D-03-0.825D-03-0.171D-02 0.115D-02 0.618D-01 Coeff-Com: 0.251D+00 0.690D+00 Coeff: -0.287D-03-0.581D-03-0.825D-03-0.171D-02 0.115D-02 0.618D-01 Coeff: 0.251D+00 0.690D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=3.60D-07 DE=-5.62D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -382.308388421314 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -382.308388421314 IErMin= 9 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 3.68D-14 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04 0.146D-04 0.205D-04-0.184D-03-0.333D-02-0.285D-02 Coeff-Com: -0.465D-02 0.812D-01 0.930D+00 Coeff: 0.102D-04 0.146D-04 0.205D-04-0.184D-03-0.333D-02-0.285D-02 Coeff: -0.465D-02 0.812D-01 0.930D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=7.56D-08 DE=-5.00D-12 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -382.308388421 A.U. after 9 cycles Convg = 0.5139D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758474848412D+02 PE=-1.776414990849D+03 EE= 5.723597886995D+02 Leave Link 502 at Sun Mar 19 18:11:52 2006, MaxMem= 13107200 cpu: 171.0 (Enter C:\Gaussian\l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Sun Mar 19 18:11:54 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Sun Mar 19 18:11:57 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1102.exe) Use density number 0. DDipDN: doing centers 0 through 20. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 19 18:11:59 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 13107078. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Mar 19 18:24:17 2006, MaxMem= 13107200 cpu: 736.0 (Enter C:\Gaussian\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 13107200 using IRadAn= 1. Store integrals in memory, NReq= 2075834. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.682383D+02 2 0.677802D+01 0.143006D+03 3 0.000000D+00 0.000000D+00 0.113436D+02 Isotropic polarizability for W= 0.000000 74.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Mar 19 18:30:47 2006, MaxMem= 13107200 cpu: 388.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.02039 -10.01998 -10.00871 -10.00759 -10.00751 Alpha occ. eigenvalues -- -10.00685 -10.00600 -10.00510 -9.99275 -9.99191 Alpha occ. eigenvalues -- -0.80952 -0.75400 -0.71798 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58870 -0.55894 -0.53168 -0.51018 -0.45747 Alpha occ. eigenvalues -- -0.43937 -0.41064 -0.39796 -0.39604 -0.37396 Alpha occ. eigenvalues -- -0.35122 -0.34719 -0.32452 -0.31124 -0.29276 Alpha occ. eigenvalues -- -0.28742 -0.26355 -0.21247 -0.19502 -0.15309 Alpha virt. eigenvalues -- 0.03742 0.09034 0.11063 0.18221 0.27253 Alpha virt. eigenvalues -- 0.33193 0.34098 0.37930 0.38141 0.41015 Alpha virt. eigenvalues -- 0.41271 0.42688 0.43967 0.45271 0.47831 Alpha virt. eigenvalues -- 0.52626 0.54584 0.57601 0.59946 0.62499 Alpha virt. eigenvalues -- 0.63973 0.68280 0.71725 0.77957 0.79459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.779024 0.488243 -0.027143 -0.009776 -0.026987 -0.024504 2 C 0.488243 4.808986 0.508742 -0.026975 -0.010504 0.388050 3 C -0.027143 0.508742 4.812906 0.488664 -0.030725 -0.025114 4 C -0.009776 -0.026975 0.488664 4.778400 0.488402 0.001329 5 C -0.026987 -0.010504 -0.030725 0.488402 4.812421 0.000032 6 H -0.024504 0.388050 -0.025114 0.001329 0.000032 0.582581 7 H 0.001332 -0.025033 0.388141 -0.025187 0.001338 -0.003825 8 H 0.001332 0.000032 0.001351 -0.024620 0.387693 0.000002 9 C 0.000016 0.000819 -0.028696 0.411744 -0.024120 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023839 -0.003975 0.000000 11 H 0.000000 0.000000 0.000012 -0.003540 -0.000572 0.000000 12 H -0.000001 0.000022 -0.003951 -0.025921 0.001084 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411964 -0.024023 0.000750 0.000016 0.000817 -0.003037 15 H -0.026219 0.001088 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023749 -0.003963 0.000015 0.000000 -0.000007 -0.000605 17 H -0.003527 -0.000554 -0.000012 0.000000 0.000000 0.000558 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488931 -0.030699 -0.011067 -0.027158 0.509160 0.001342 20 H -0.025422 0.001347 0.000039 0.001337 -0.025380 -0.000034 7 8 9 10 11 12 1 C 0.001332 0.001332 0.000016 0.000000 0.000000 -0.000001 2 C -0.025033 0.000032 0.000819 -0.000007 0.000000 0.000022 3 C 0.388141 0.001351 -0.028696 0.000680 0.000012 -0.003951 4 C -0.025187 -0.024620 0.411744 -0.023839 -0.003540 -0.025921 5 C 0.001338 0.387693 -0.024120 -0.003975 -0.000572 0.001084 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.583166 -0.000034 -0.003893 0.000030 0.000001 0.001019 8 H -0.000034 0.591405 -0.003043 -0.000610 0.000567 0.000019 9 C -0.003893 -0.003043 4.797182 0.586114 -0.023951 0.386440 10 C 0.000030 -0.000610 0.586114 4.850873 0.385733 -0.027483 11 H 0.000001 0.000567 -0.023951 0.385733 0.591533 0.002044 12 H 0.001019 0.000019 0.386440 -0.027483 0.002044 0.590506 13 H -0.000002 -0.000017 -0.023964 0.388408 -0.023872 -0.005084 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025434 0.000748 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003826 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411964 -0.026219 -0.023749 -0.003527 0.001320 2 C 0.000000 -0.024023 0.001088 -0.003963 -0.000554 0.000018 3 C -0.000016 0.000750 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000817 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003037 0.000019 -0.000605 0.000558 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.023964 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388408 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023872 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005084 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583240 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.799354 0.386051 0.586078 -0.023680 -0.024126 15 H 0.000000 0.386051 0.600422 -0.027835 0.002044 -0.005096 16 C 0.000000 0.586078 -0.027835 4.848777 0.386152 0.388122 17 H 0.000000 -0.023680 0.002044 0.386152 0.581980 -0.023582 18 H 0.000000 -0.024126 -0.005096 0.388122 -0.023582 0.584656 19 C 0.000000 -0.028834 -0.003973 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003914 0.001047 0.000029 0.000001 -0.000002 19 20 1 C 0.488931 -0.025422 2 C -0.030699 0.001347 3 C -0.011067 0.000039 4 C -0.027158 0.001337 5 C 0.509160 -0.025380 6 H 0.001342 -0.000034 7 H 0.000039 0.000002 8 H -0.025434 -0.003826 9 C 0.000748 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028834 -0.003914 15 H -0.003973 0.001047 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.817256 0.387683 20 H 0.387683 0.594640 Mulliken atomic charges: 1 1 C -0.004834 2 C -0.075591 3 C -0.074559 4 C -0.004195 5 C -0.078719 6 H 0.083238 7 H 0.082916 8 H 0.075200 9 C -0.075367 10 C -0.155939 11 H 0.072054 12 H 0.081322 13 H 0.079970 14 C -0.077388 15 H 0.072449 16 C -0.153693 17 H 0.080606 18 H 0.078722 19 C -0.078656 20 H 0.072464 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004834 2 C 0.007648 3 C 0.008357 4 C -0.004195 5 C -0.003519 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.005955 10 C -0.003915 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.004939 15 H 0.000000 16 C 0.005635 17 H 0.000000 18 H 0.000000 19 C -0.006192 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.021308 2 C -0.077890 3 C -0.081765 4 C 0.021703 5 C -0.081478 6 H 0.063590 7 H 0.064482 8 H 0.054072 9 C 0.039663 10 C -0.168927 11 H 0.045617 12 H 0.029115 13 H 0.079587 14 C 0.037061 15 H 0.017947 16 C -0.165160 17 H 0.055876 18 H 0.078227 19 C -0.084236 20 H 0.051208 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021308 2 C -0.014300 3 C -0.017282 4 C 0.021703 5 C -0.027406 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.068778 10 C -0.043723 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.055008 15 H 0.000000 16 C -0.031058 17 H 0.000000 18 H 0.000000 19 C -0.033028 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3278 Y= -0.0326 Z= 0.0000 Tot= 0.3294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2217 YY= -50.7168 ZZ= -58.6253 XY= -0.0593 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9662 YY= 2.4711 ZZ= -5.4374 XY= -0.0593 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3472 YYY= -0.8806 ZZZ= 0.0000 XYY= -1.6768 XXY= 0.0820 XXZ= 0.0000 XZZ= -0.0910 YZZ= -0.0170 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0960 YYYY= -1861.9926 ZZZZ= -47.6114 XXXY= 13.8197 XXXZ= 0.0000 YYYX= 8.0831 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7225 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288870D+02 E-N=-1.776414990431D+03 KE= 3.758474848412D+02 Exact polarizability: 68.238 6.778 143.006 0.000 0.000 11.344 Approx polarizability: 124.071 22.165 223.838 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 19 18:30:50 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l716.exe) Use density number 0. Dipole =-1.28951081D-01-1.28084292D-02-6.35357782D-12 Polarizability= 6.82383403D+01 6.77802456D+00 1.43005811D+02 4.69050409D-12-6.62084349D-13 1.13435586D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322494 -0.000017698 0.000000000 2 6 0.000068057 -0.000225331 0.000000000 3 6 -0.000051887 0.000166444 0.000000000 4 6 0.000248377 0.000046283 0.000000000 5 6 0.000106514 -0.000154191 0.000000000 6 1 -0.000121389 0.000017654 0.000000000 7 1 -0.000130042 -0.000029296 0.000000000 8 1 -0.000115073 0.000021982 0.000000000 9 6 0.000023459 -0.000003978 0.000000000 10 6 0.000078563 0.000085788 0.000000000 11 1 -0.000064307 -0.000026721 0.000000000 12 1 -0.000055066 0.000036003 0.000000000 13 1 -0.000060117 -0.000080183 0.000000000 14 6 -0.000038186 0.000091697 0.000000000 15 1 -0.000018221 0.000032927 0.000000000 16 6 0.000069487 0.000062862 0.000000000 17 1 -0.000062065 -0.000052119 0.000000000 18 1 -0.000042842 -0.000075597 0.000000000 19 6 -0.000065051 0.000123116 0.000000000 20 1 -0.000092707 -0.000019644 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322494 RMS 0.000084802 Leave Link 716 at Sun Mar 19 18:30:53 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Leave Link 106 at Sun Mar 19 18:31:02 2006, MaxMem= 13107200 cpu: 8.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Sun Mar 19 18:31:05 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Sun Mar 19 18:31:11 2006, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 445.8993288870 hartrees. Leave Link 303 at Sun Mar 19 18:31:14 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Mar 19 18:31:17 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382239. IEnd= 195230 IEndB= 195230 NGot= 13107200 MDV= 11256892 LenX= 11256892 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266580315 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266580315 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 6.81D-05 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.38D-04 MaxDP=1.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -382.308328098236 Delta-E= -0.000061517921 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308328098236 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 6.81D-05 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: 0.591D+00 0.409D+00 Coeff-En: 0.409D+00 0.591D+00 Coeff: 0.441D+00 0.559D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.30D-04 MaxDP=6.98D-03 DE=-6.15D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -382.308475186125 Delta-E= -0.000147087889 Rises=F Damp=F DIIS: error= 9.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308475186125 IErMin= 3 ErrMin= 9.17D-04 ErrMax= 9.17D-04 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 6.81D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.17D-03 Coeff-Com: 0.107D+00 0.332D+00 0.560D+00 Coeff-En: 0.000D+00 0.218D+00 0.782D+00 Coeff: 0.106D+00 0.331D+00 0.562D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=2.32D-03 DE=-1.47D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -382.308521333182 Delta-E= -0.000046147057 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308521333182 IErMin= 4 ErrMin= 8.20D-05 ErrMax= 8.20D-05 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 3.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-01 0.138D+00 0.271D+00 0.551D+00 Coeff: 0.399D-01 0.138D+00 0.271D+00 0.551D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.37D-04 DE=-4.61D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -382.308521911425 Delta-E= -0.000000578243 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308521911425 IErMin= 5 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01 0.564D-01 0.124D+00 0.317D+00 0.486D+00 Coeff: 0.164D-01 0.564D-01 0.124D+00 0.317D+00 0.486D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=8.54D-05 DE=-5.78D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -382.308521990769 Delta-E= -0.000000079344 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308521990769 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 6.90D-09 BMatP= 6.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02-0.701D-02 0.289D-04 0.215D-01 0.225D+00 0.762D+00 Coeff: -0.156D-02-0.701D-02 0.289D-04 0.215D-01 0.225D+00 0.762D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.94D-05 DE=-7.93D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -382.308521998743 Delta-E= -0.000000007974 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308521998743 IErMin= 7 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 6.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-03-0.471D-02-0.167D-02 0.422D-02 0.112D+00 0.431D+00 Coeff-Com: 0.460D+00 Coeff: -0.989D-03-0.471D-02-0.167D-02 0.422D-02 0.112D+00 0.431D+00 Coeff: 0.460D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=1.41D-05 DE=-7.97D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -382.308521999686 Delta-E= -0.000000000943 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.308521999686 IErMin= 8 ErrMin= 8.68D-07 ErrMax= 8.68D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03-0.870D-03-0.128D-02-0.533D-02-0.524D-02 0.834D-02 Coeff-Com: 0.184D+00 0.821D+00 Coeff: -0.186D-03-0.870D-03-0.128D-02-0.533D-02-0.524D-02 0.834D-02 Coeff: 0.184D+00 0.821D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.95D-06 DE=-9.43D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -382.308521999740 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -382.308521999740 IErMin= 9 ErrMin= 8.25D-08 ErrMax= 8.25D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04-0.270D-03-0.506D-03-0.208D-02-0.397D-02-0.457D-02 Coeff-Com: 0.585D-01 0.269D+00 0.684D+00 Coeff: -0.633D-04-0.270D-03-0.506D-03-0.208D-02-0.397D-02-0.457D-02 Coeff: 0.585D-01 0.269D+00 0.684D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.42D-07 DE=-5.38D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -382.308521999741 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -382.308521999741 IErMin=10 ErrMin= 5.35D-08 ErrMax= 5.35D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-05 0.296D-04 0.182D-04 0.271D-05-0.732D-03-0.266D-02 Coeff-Com: 0.188D-02 0.272D-02 0.380D+00 0.619D+00 Coeff: 0.702D-05 0.296D-04 0.182D-04 0.271D-05-0.732D-03-0.266D-02 Coeff: 0.188D-02 0.272D-02 0.380D+00 0.619D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=2.06D-07 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -382.308522000 A.U. after 10 cycles Convg = 0.8734D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758476519521D+02 PE=-1.776415400158D+03 EE= 5.723598973191D+02 Leave Link 502 at Sun Mar 19 18:34:31 2006, MaxMem= 13107200 cpu: 192.0 (Enter C:\Gaussian\l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Sun Mar 19 18:34:33 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Sun Mar 19 18:34:36 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1102.exe) Use density number 0. DDipDN: doing centers 0 through 20. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 19 18:34:38 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 13107078. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Mar 19 18:46:40 2006, MaxMem= 13107200 cpu: 720.0 (Enter C:\Gaussian\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 13107200 using IRadAn= 1. Store integrals in memory, NReq= 2075834. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.682345D+02 2 0.676446D+01 0.143252D+03 3 0.000000D+00 0.000000D+00 0.113442D+02 Isotropic polarizability for W= 0.000000 74.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Mar 19 18:52:59 2006, MaxMem= 13107200 cpu: 377.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.02097 -10.01941 -10.01486 -10.00763 -10.00700 Alpha occ. eigenvalues -- -10.00553 -10.00538 -10.00135 -9.99825 -9.98641 Alpha occ. eigenvalues -- -0.80961 -0.75454 -0.71774 -0.69979 -0.66723 Alpha occ. eigenvalues -- -0.58896 -0.55896 -0.53215 -0.50954 -0.45789 Alpha occ. eigenvalues -- -0.43957 -0.41085 -0.39814 -0.39567 -0.37396 Alpha occ. eigenvalues -- -0.35136 -0.34699 -0.32463 -0.31138 -0.29233 Alpha occ. eigenvalues -- -0.28690 -0.26388 -0.21237 -0.19506 -0.15274 Alpha virt. eigenvalues -- 0.03716 0.09037 0.11060 0.18243 0.27261 Alpha virt. eigenvalues -- 0.33090 0.34116 0.37945 0.38164 0.40628 Alpha virt. eigenvalues -- 0.41591 0.42735 0.43863 0.45374 0.47883 Alpha virt. eigenvalues -- 0.52609 0.54588 0.57604 0.59945 0.62400 Alpha virt. eigenvalues -- 0.64061 0.68278 0.71743 0.77973 0.79466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775761 0.488072 -0.027093 -0.009775 -0.026923 -0.024444 2 C 0.488072 4.810093 0.508938 -0.027038 -0.010502 0.388041 3 C -0.027093 0.508938 4.815109 0.488930 -0.030775 -0.025239 4 C -0.009775 -0.027038 0.488930 4.781722 0.488494 0.001327 5 C -0.026923 -0.010502 -0.030775 0.488494 4.811329 0.000033 6 H -0.024444 0.388041 -0.025239 0.001327 0.000033 0.583645 7 H 0.001338 -0.025187 0.387812 -0.025406 0.001341 -0.003825 8 H 0.001334 0.000032 0.001346 -0.024682 0.387708 0.000002 9 C 0.000015 0.000819 -0.028737 0.412045 -0.024084 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023856 -0.003968 0.000000 11 H 0.000000 0.000000 0.000013 -0.003527 -0.000547 0.000000 12 H -0.000001 0.000022 -0.003958 -0.025988 0.001088 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001321 0.000018 0.000000 14 C 0.411765 -0.024058 0.000748 0.000016 0.000817 -0.003038 15 H -0.026150 0.001084 -0.000017 -0.000001 0.000022 0.000020 16 C -0.023732 -0.003970 0.000014 0.000000 -0.000007 -0.000577 17 H -0.003540 -0.000579 -0.000012 0.000000 0.000000 0.000567 18 H 0.001319 0.000018 0.000000 0.000000 0.000000 -0.000018 19 C 0.488581 -0.030651 -0.011066 -0.027208 0.509027 0.001346 20 H -0.025204 0.001344 0.000039 0.001332 -0.025224 -0.000034 7 8 9 10 11 12 1 C 0.001338 0.001334 0.000015 0.000000 0.000000 -0.000001 2 C -0.025187 0.000032 0.000819 -0.000007 0.000000 0.000022 3 C 0.387812 0.001346 -0.028737 0.000680 0.000013 -0.003958 4 C -0.025406 -0.024682 0.412045 -0.023856 -0.003527 -0.025988 5 C 0.001341 0.387708 -0.024084 -0.003968 -0.000547 0.001088 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.590716 -0.000034 -0.003924 0.000029 0.000001 0.001040 8 H -0.000034 0.590336 -0.003042 -0.000638 0.000560 0.000018 9 C -0.003924 -0.003042 4.797547 0.586201 -0.023777 0.385957 10 C 0.000029 -0.000638 0.586201 4.854743 0.386150 -0.027784 11 H 0.000001 0.000560 -0.023777 0.386150 0.588968 0.002049 12 H 0.001040 0.000018 0.385957 -0.027784 0.002049 0.597836 13 H -0.000002 -0.000016 -0.024250 0.388089 -0.023997 -0.005098 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025308 0.000750 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003826 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411765 -0.026150 -0.023732 -0.003540 0.001319 2 C 0.000000 -0.024058 0.001084 -0.003970 -0.000579 0.000018 3 C -0.000016 0.000748 -0.000017 0.000014 -0.000012 0.000000 4 C 0.001321 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000817 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003038 0.000020 -0.000577 0.000567 -0.000018 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000016 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024250 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388089 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023997 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005098 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.591735 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.799004 0.386547 0.585875 -0.023855 -0.023840 15 H 0.000000 0.386547 0.593080 -0.027537 0.002040 -0.005080 16 C 0.000000 0.585875 -0.027537 4.845040 0.385752 0.388394 17 H 0.000000 -0.023855 0.002040 0.385752 0.584523 -0.023457 18 H 0.000000 -0.023840 -0.005080 0.388394 -0.023457 0.576208 19 C 0.000000 -0.028791 -0.003967 0.000680 0.000012 -0.000015 20 H 0.000000 -0.003882 0.001027 0.000030 0.000001 -0.000002 19 20 1 C 0.488581 -0.025204 2 C -0.030651 0.001344 3 C -0.011066 0.000039 4 C -0.027208 0.001332 5 C 0.509027 -0.025224 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025308 -0.003826 9 C 0.000750 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028791 -0.003882 15 H -0.003967 0.001027 16 C 0.000680 0.000030 17 H 0.000012 0.000001 18 H -0.000015 -0.000002 19 C 4.815045 0.388035 20 H 0.388035 0.587063 Mulliken atomic charges: 1 1 C -0.001324 2 C -0.076470 3 C -0.076720 4 C -0.007704 5 C -0.077845 6 H 0.082210 7 H 0.076072 8 H 0.076226 9 C -0.075491 10 C -0.159655 11 H 0.074118 12 H 0.074837 13 H 0.072217 14 C -0.077280 15 H 0.078933 16 C -0.149963 17 H 0.078546 18 H 0.086473 19 C -0.076494 20 H 0.079312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001324 2 C 0.005740 3 C -0.000647 4 C -0.007704 5 C -0.001619 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.000654 10 C -0.013320 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.001653 15 H 0.000000 16 C 0.015056 17 H 0.000000 18 H 0.000000 19 C 0.002818 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068527 2 C -0.098185 3 C -0.059630 4 C -0.025935 5 C -0.061035 6 H 0.062596 7 H 0.055590 8 H 0.055064 9 C 0.083963 10 C -0.189536 11 H 0.048055 12 H 0.020790 13 H 0.068489 14 C -0.007531 15 H 0.026417 16 C -0.144539 17 H 0.053380 18 H 0.089490 19 C -0.106096 20 H 0.060127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068527 2 C -0.035589 3 C -0.004040 4 C -0.025935 5 C -0.005971 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.104753 10 C -0.072992 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.018886 15 H 0.000000 16 C -0.001669 17 H 0.000000 18 H 0.000000 19 C -0.045969 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0325 Y= -0.6873 Z= 0.0000 Tot= 0.6881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2220 YY= -50.7160 ZZ= -58.6253 XY= -0.0593 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9658 YY= 2.4717 ZZ= -5.4375 XY= -0.0593 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0165 YYY= -11.9627 ZZZ= 0.0000 XYY= -0.4095 XXY= -0.5991 XXZ= 0.0000 XZZ= -0.0198 YZZ= -0.2400 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0957 YYYY= -1861.9894 ZZZZ= -47.6114 XXXY= 13.8192 XXXZ= 0.0000 YYYX= 8.0809 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7211 XXZZ= -72.2593 YYZZ= -367.5306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288870D+02 E-N=-1.776415400056D+03 KE= 3.758476519521D+02 Exact polarizability: 68.234 6.764 143.252 0.000 0.000 11.344 Approx polarizability: 124.045 22.140 224.349 0.000 0.000 13.775 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 19 18:53:02 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l716.exe) Use density number 0. Dipole =-1.28000065D-02-2.70400603D-01-6.29395551D-12 Polarizability= 6.82344618D+01 6.76445905D+00 1.43251707D+02 -6.42206268D-12-5.19614316D-11 1.13441768D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060780 -0.000509012 0.000000000 2 6 -0.000277525 0.000226924 0.000000000 3 6 0.000113423 0.000309193 0.000000000 4 6 -0.000182621 -0.000201088 0.000000000 5 6 -0.000144993 0.000187518 0.000000000 6 1 0.000020476 -0.000070525 0.000000000 7 1 -0.000044051 -0.000073912 0.000000000 8 1 0.000014492 -0.000060788 0.000000000 9 6 0.000650866 -0.000524388 0.000000000 10 6 -0.000067390 0.000543091 0.000000000 11 1 -0.000303027 -0.000021466 0.000000000 12 1 -0.000136038 0.000056795 0.000000000 13 1 0.000099701 -0.000198306 0.000000000 14 6 0.000638682 -0.000193197 0.000000000 15 1 -0.000113307 0.000053025 0.000000000 16 6 -0.000162095 0.000429465 0.000000000 17 1 -0.000286781 -0.000055003 0.000000000 18 1 0.000121763 -0.000237344 0.000000000 19 6 0.000149875 0.000404830 0.000000000 20 1 -0.000030667 -0.000065812 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650866 RMS 0.000217082 Leave Link 716 at Sun Mar 19 18:53:05 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Leave Link 106 at Sun Mar 19 18:53:14 2006, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Sun Mar 19 18:53:16 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Sun Mar 19 18:53:23 2006, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 445.8993288870 hartrees. Leave Link 303 at Sun Mar 19 18:53:29 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Mar 19 18:53:37 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382239. IEnd= 195230 IEndB= 195230 NGot= 13107200 MDV= 11256892 LenX= 11256892 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266580310 DIIS: error= 5.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266580310 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 8.19D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -382.308285826588 Delta-E= -0.000019246278 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308285826588 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 8.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.188D+00 0.812D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.188D+00 0.812D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=2.01D-04 DE=-1.92D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -382.308286833402 Delta-E= -0.000001006814 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308286833402 IErMin= 3 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 4.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-03-0.268D-02 0.100D+01 Coeff: -0.667D-03-0.268D-02 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=1.11D-05 DE=-1.01D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -382.308286834101 Delta-E= -0.000000000699 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308286834101 IErMin= 4 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02-0.492D-02 0.464D-01 0.960D+00 Coeff: -0.116D-02-0.492D-02 0.464D-01 0.960D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=8.91D-07 DE=-6.99D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -382.308286834120 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308286834120 IErMin= 5 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03-0.152D-02 0.517D-02 0.316D+00 0.680D+00 Coeff: -0.381D-03-0.152D-02 0.517D-02 0.316D+00 0.680D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=9.75D-07 DE=-1.94D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -382.308286834117 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308286834120 IErMin= 6 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.147D-03-0.776D-02-0.103D-01 0.486D+00 0.532D+00 Coeff: 0.116D-04 0.147D-03-0.776D-02-0.103D-01 0.486D+00 0.532D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=5.25D-07 DE= 3.30D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -382.308286834121 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308286834121 IErMin= 7 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 8.96D-15 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04 0.986D-04-0.340D-02-0.117D-01 0.185D+00 0.225D+00 Coeff-Com: 0.605D+00 Coeff: 0.137D-04 0.986D-04-0.340D-02-0.117D-01 0.185D+00 0.225D+00 Coeff: 0.605D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=4.21D-08 DE=-3.87D-12 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -382.308286834 A.U. after 7 cycles Convg = 0.2772D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473692050D+02 PE=-1.776414755340D+03 EE= 5.723597704135D+02 Leave Link 502 at Sun Mar 19 18:55:52 2006, MaxMem= 13107200 cpu: 134.0 (Enter C:\Gaussian\l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Sun Mar 19 18:55:54 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Sun Mar 19 18:55:57 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1102.exe) Use density number 0. DDipDN: doing centers 0 through 20. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 19 18:55:59 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 13107078. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Mar 19 19:13:51 2006, MaxMem= 13107200 cpu: 1070.0 (Enter C:\Gaussian\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 13107200 using IRadAn= 1. Store integrals in memory, NReq= 2075834. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.682382D+02 2 0.677793D+01 0.143010D+03 3 0.000000D+00 0.000000D+00 0.113432D+02 Isotropic polarizability for W= 0.000000 74.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Mar 19 19:19:53 2006, MaxMem= 13107200 cpu: 360.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34730 -0.32450 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26354 -0.21244 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27252 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37937 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68280 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778708 0.488324 -0.027150 -0.009776 -0.026980 -0.024563 2 C 0.488324 4.810691 0.508955 -0.026980 -0.010504 0.387879 3 C -0.027150 0.508955 4.815063 0.488799 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488799 4.778708 0.488324 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488324 4.810691 0.000032 6 H -0.024563 0.387879 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024563 0.387879 0.000002 9 C 0.000016 0.000818 -0.028765 0.411854 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411854 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488799 -0.030712 -0.011067 -0.027150 0.508955 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024563 0.411854 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387879 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798260 0.586095 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586095 4.849817 0.385951 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385951 0.586747 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388264 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411854 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388264 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798260 0.386255 0.586095 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586095 -0.027659 4.849817 0.385951 0.388264 17 H 0.000000 -0.023816 0.002044 0.385951 0.586747 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388264 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488799 -0.025305 2 C -0.030712 0.001342 3 C -0.011067 0.000039 4 C -0.027150 0.001335 5 C 0.508955 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815063 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004514 2 C -0.077156 3 C -0.076609 4 C -0.004514 5 C -0.077156 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004514 2 C 0.002064 3 C 0.001082 4 C -0.004514 5 C 0.002064 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.021500 2 C -0.079683 3 C -0.083006 4 C 0.021500 5 C -0.079683 6 H 0.058834 7 H 0.057852 8 H 0.058834 9 C 0.038353 10 C -0.167048 11 H 0.050752 12 H 0.023538 13 H 0.078907 14 C 0.038353 15 H 0.023538 16 C -0.167048 17 H 0.050752 18 H 0.078907 19 C -0.083006 20 H 0.057852 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021500 2 C -0.020849 3 C -0.025154 4 C 0.021500 5 C -0.020849 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.061891 10 C -0.037388 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.061891 15 H 0.000000 16 C -0.037388 17 H 0.000000 18 H 0.000000 19 C -0.025154 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0545 Tot= 0.0545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2215 YY= -50.7166 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0307 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0592 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3489 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0942 YYYY= -1861.9902 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0845 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7209 XXZZ= -72.2590 YYZZ= -367.5322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288870D+02 E-N=-1.776414754103D+03 KE= 3.758473692050D+02 Exact polarizability: 68.238 6.778 143.010 0.000 0.000 11.343 Approx polarizability: 124.069 22.165 223.849 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 19 19:19:57 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l716.exe) Use density number 0. Dipole =-9.86936901D-11-5.23610815D-11-2.14356810D-02 Polarizability= 6.82382457D+01 6.77793013D+00 1.43010208D+02 1.27198274D-13-1.18924232D-11 1.13432358D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037306 -0.000032396 -0.000051878 2 6 -0.000021022 -0.000030198 0.000157074 3 6 0.000007224 0.000017243 0.000171760 4 6 -0.000037306 0.000032396 -0.000051878 5 6 0.000021022 0.000030198 0.000157074 6 1 0.000004694 -0.000000299 -0.000149643 7 1 -0.000006249 -0.000006373 -0.000146746 8 1 -0.000004694 0.000000299 -0.000149643 9 6 0.000027662 -0.000047627 0.000149001 10 6 0.000007007 0.000011103 0.000386676 11 1 -0.000009744 0.000012208 -0.000186230 12 1 -0.000009265 -0.000000055 -0.000151831 13 1 -0.000008631 -0.000002204 -0.000178183 14 6 -0.000027662 0.000047627 0.000149001 15 1 0.000009265 0.000000055 -0.000151831 16 6 -0.000007007 -0.000011103 0.000386676 17 1 0.000009744 -0.000012208 -0.000186230 18 1 0.000008632 0.000002204 -0.000178183 19 6 -0.000007224 -0.000017243 0.000171760 20 1 0.000006249 0.000006373 -0.000146746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386676 RMS 0.000111034 Leave Link 716 at Sun Mar 19 19:20:00 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.4571080191D-03 Isotropic polarizability= 74.22 Bohr**3. 1 2 3 1 0.682380D+02 2 0.677570D+01 0.143090D+03 3 0.000000D+00 0.000000D+00 0.113433D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.5426173495D-14 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 26 D= 7.4141111691D-03 Max difference in off-diagonal hyperpolarizabilities= 2.7496805324D-08 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Leave Link 106 at Sun Mar 19 19:20:11 2006, MaxMem= 13107200 cpu: 6.0 (Enter C:\Gaussian\l716.exe) Dipole =-6.07657894D-15 2.54261735D-14 1.23080354D-33 Polarizability= 6.82379731D+01 6.77570028D+00 1.43089836D+02 0.00000000D+00 0.00000000D+00 1.13432738D+01 HyperPolar = 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 1.65473857D-09-1.24958972D-09 -1.83312035D-08 4.48736182D-11-4.19546621D-09 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -6.0602 -4.5980 0.0002 0.0005 0.0006 3.9438 Low frequencies --- 52.7881 83.9566 148.1571 Diagonal vibrational polarizability: 0.2938688 1.4988087 3.7213191 Diagonal vibrational hyperpolarizability: 0.0000005 -0.0000013 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 52.7881 83.9369 148.1571 Red. masses -- 3.2050 2.4755 2.0858 Frc consts -- 0.0053 0.0103 0.0270 IR Inten -- 0.0323 0.0000 0.3826 Raman Activ -- 0.0000 2.6872 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.03 2 6 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.03 5 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.09 6 1 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 -0.08 7 1 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.06 8 1 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.08 9 6 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.18 10 6 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.45 0.00 0.00 -0.36 12 1 0.00 0.00 0.21 0.00 0.00 0.40 0.00 0.00 0.52 13 1 0.00 0.00 -0.31 0.00 0.00 -0.10 0.00 0.00 0.21 14 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.18 15 1 0.00 0.00 0.21 0.00 0.00 -0.40 0.00 0.00 0.52 16 6 0.00 0.00 -0.27 0.00 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.00 -0.49 0.00 0.00 0.45 0.00 0.00 -0.36 18 1 0.00 0.00 -0.31 0.00 0.00 0.10 0.00 0.00 0.21 19 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.08 20 1 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.06 4 5 6 BU AG BG Frequencies -- 178.6727 262.8396 297.7972 Red. masses -- 3.3792 3.2173 2.3515 Frc consts -- 0.0636 0.1310 0.1229 IR Inten -- 0.2686 0.0000 0.0000 Raman Activ -- 0.0000 7.6413 1.8572 Depolar (P) -- 0.0000 0.3931 0.7500 Depolar (U) -- 0.0000 0.5644 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 -0.12 -0.05 0.00 0.00 0.00 0.18 2 6 -0.11 0.01 0.00 -0.08 0.07 0.00 0.00 0.00 0.10 3 6 -0.11 0.02 0.00 0.06 0.10 0.00 0.00 0.00 -0.12 4 6 -0.10 0.02 0.00 0.12 0.05 0.00 0.00 0.00 -0.18 5 6 -0.11 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 -0.10 6 1 -0.11 0.00 0.00 -0.15 0.14 0.00 0.00 0.00 0.13 7 1 -0.12 0.02 0.00 0.09 0.19 0.00 0.00 0.00 -0.18 8 1 -0.11 0.00 0.00 0.15 -0.14 0.00 0.00 0.00 -0.13 9 6 0.05 0.05 0.00 0.05 0.04 0.00 0.00 0.00 0.05 10 6 0.23 -0.10 0.00 -0.12 0.20 0.00 0.00 0.00 0.03 11 1 0.21 -0.29 0.00 -0.09 0.41 0.00 0.00 0.00 -0.32 12 1 0.09 0.22 0.00 0.03 -0.09 0.00 0.00 0.00 0.40 13 1 0.43 -0.03 0.00 -0.33 0.13 0.00 0.00 0.00 0.36 14 6 0.05 0.05 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.05 15 1 0.09 0.22 0.00 -0.03 0.09 0.00 0.00 0.00 -0.40 16 6 0.23 -0.10 0.00 0.12 -0.20 0.00 0.00 0.00 -0.03 17 1 0.21 -0.29 0.00 0.09 -0.41 0.00 0.00 0.00 0.32 18 1 0.43 -0.03 0.00 0.33 -0.13 0.00 0.00 0.00 -0.36 19 6 -0.11 0.02 0.00 -0.06 -0.10 0.00 0.00 0.00 0.12 20 1 -0.12 0.02 0.00 -0.09 -0.19 0.00 0.00 0.00 0.18 7 8 9 AG AU AU Frequencies -- 407.3941 424.4503 467.4913 Red. masses -- 4.7928 3.0389 2.2572 Frc consts -- 0.4687 0.3226 0.2907 IR Inten -- 0.0000 0.1044 5.7875 Raman Activ -- 1.4713 0.0000 0.0000 Depolar (P) -- 0.2031 0.0000 0.0000 Depolar (U) -- 0.3377 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 2 6 0.16 -0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 3 6 0.00 -0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 4 6 -0.14 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 5 6 -0.16 0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 6 1 0.16 -0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 7 1 -0.08 -0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 8 1 -0.16 0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 9 6 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 10 6 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 1 0.08 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 12 1 0.02 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 13 1 0.14 0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 14 6 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 15 1 -0.02 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 16 6 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 1 -0.08 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 18 1 -0.14 -0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 19 6 0.00 0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 20 1 0.08 0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 10 11 12 BU AG BG Frequencies -- 485.8774 577.9703 656.1725 Red. masses -- 3.2335 2.8257 2.0771 Frc consts -- 0.4498 0.5561 0.5269 IR Inten -- 1.8992 0.0000 0.0000 Raman Activ -- 0.0000 9.6817 12.5981 Depolar (P) -- 0.0000 0.3318 0.7500 Depolar (U) -- 0.0000 0.4983 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 -0.12 0.00 0.00 0.00 0.04 2 6 -0.07 -0.10 0.00 -0.02 0.02 0.00 0.00 0.00 -0.11 3 6 -0.07 -0.09 0.00 0.13 0.07 0.00 0.00 0.00 0.12 4 6 -0.04 -0.06 0.00 0.06 0.12 0.00 0.00 0.00 -0.04 5 6 -0.07 -0.10 0.00 0.02 -0.02 0.00 0.00 0.00 0.11 6 1 -0.08 -0.10 0.00 -0.16 0.18 0.00 0.00 0.00 -0.19 7 1 -0.08 -0.10 0.00 0.14 0.09 0.00 0.00 0.00 0.16 8 1 -0.08 -0.10 0.00 0.16 -0.18 0.00 0.00 0.00 0.19 9 6 0.17 0.03 0.00 -0.17 0.09 0.00 0.00 0.00 -0.14 10 6 0.03 0.19 0.00 -0.02 -0.06 0.00 0.00 0.00 0.02 11 1 0.07 0.50 0.00 -0.07 -0.43 0.00 0.00 0.00 -0.30 12 1 0.18 0.06 0.00 -0.18 0.04 0.00 0.00 0.00 0.19 13 1 -0.26 0.09 0.00 0.32 0.05 0.00 0.00 0.00 0.51 14 6 0.17 0.03 0.00 0.17 -0.09 0.00 0.00 0.00 0.14 15 1 0.18 0.06 0.00 0.18 -0.04 0.00 0.00 0.00 -0.19 16 6 0.03 0.19 0.00 0.02 0.06 0.00 0.00 0.00 -0.02 17 1 0.07 0.50 0.00 0.07 0.43 0.00 0.00 0.00 0.30 18 1 -0.26 0.09 0.00 -0.32 -0.05 0.00 0.00 0.00 -0.51 19 6 -0.07 -0.09 0.00 -0.13 -0.07 0.00 0.00 0.00 -0.12 20 1 -0.08 -0.10 0.00 -0.14 -0.09 0.00 0.00 0.00 -0.16 13 14 15 AG AU BU Frequencies -- 673.2589 706.4108 734.7939 Red. masses -- 6.9116 1.4914 3.1874 Frc consts -- 1.8458 0.4385 1.0140 IR Inten -- 0.0000 0.4263 4.3206 Raman Activ -- 7.8209 0.0000 0.0000 Depolar (P) -- 0.7049 0.0000 0.0000 Depolar (U) -- 0.8269 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 2 6 0.16 0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 3 6 -0.24 0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 4 6 -0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 5 6 -0.16 -0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 6 1 0.22 0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 7 1 -0.28 0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 8 1 -0.22 -0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 9 6 -0.05 0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 10 6 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 11 1 -0.05 -0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 12 1 -0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 13 1 0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 15 1 0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 16 6 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 17 1 0.05 0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 18 1 -0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 19 6 0.24 -0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 20 1 0.28 -0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 16 17 18 BG AG BG Frequencies -- 810.1865 862.6788 895.7477 Red. masses -- 3.3381 4.4468 1.2562 Frc consts -- 1.2910 1.9498 0.5939 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 12.0239 8.6722 5.1900 Depolar (P) -- 0.7500 0.1695 0.7500 Depolar (U) -- 0.8571 0.2899 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.02 -0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.11 0.25 0.08 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.11 0.25 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.26 -0.02 0.08 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.11 -0.25 -0.08 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 -0.28 0.15 0.21 0.00 0.00 0.00 -0.50 7 1 0.00 0.00 0.29 0.19 -0.20 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 0.28 -0.15 -0.21 0.00 0.00 0.00 0.50 9 6 0.00 0.00 0.12 0.08 -0.11 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.21 0.04 0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.16 0.09 -0.11 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.41 -0.31 -0.18 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 -0.12 -0.08 0.11 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.16 -0.09 0.11 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.21 -0.04 -0.21 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.41 0.31 0.18 0.00 0.00 0.00 0.02 19 6 0.00 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 -0.07 20 1 0.00 0.00 -0.29 -0.19 0.20 0.00 0.00 0.00 0.49 19 20 21 AU BG AU Frequencies -- 897.5570 980.2310 980.3383 Red. masses -- 1.6929 1.3647 1.3674 Frc consts -- 0.8035 0.7726 0.7743 IR Inten -- 26.4057 0.0000 36.1944 Raman Activ -- 0.0000 2.6490 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 -0.50 12 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 13 1 0.00 0.00 0.19 0.00 0.00 0.49 0.00 0.00 -0.49 14 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 17 1 0.00 0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 -0.50 18 1 0.00 0.00 0.19 0.00 0.00 -0.49 0.00 0.00 -0.49 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 22 23 24 BG AU BU Frequencies -- 1020.0259 1038.5286 1073.5743 Red. masses -- 1.2577 1.3322 2.9253 Frc consts -- 0.7710 0.8465 1.9865 IR Inten -- 0.0000 0.0147 0.5989 Raman Activ -- 5.4003 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.09 0.21 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.05 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 0.48 -0.41 0.19 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.50 0.31 0.27 0.00 8 1 0.00 0.00 0.48 0.00 0.00 0.48 -0.41 0.19 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 0.11 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 17 1 0.00 0.00 0.03 0.00 0.00 0.02 0.03 0.11 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.09 0.21 0.00 0.00 20 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.31 0.27 0.00 25 26 27 BU AU BG Frequencies -- 1100.4000 1105.4115 1105.5654 Red. masses -- 1.4467 1.0901 1.0915 Frc consts -- 1.0321 0.7848 0.7860 IR Inten -- 8.9115 13.3291 0.0000 Raman Activ -- 0.0000 0.0000 1.8554 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 8 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 12 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 -0.58 13 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 0.24 14 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 0.58 16 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 0.33 18 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 -0.24 19 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.03 28 29 30 AG BU AG Frequencies -- 1109.0727 1205.8919 1263.8741 Red. masses -- 1.5057 1.3536 1.2451 Frc consts -- 1.0912 1.1597 1.1718 IR Inten -- 0.0000 1.5218 0.0000 Raman Activ -- 15.4496 0.0000 183.5758 Depolar (P) -- 0.2345 0.0000 0.2320 Depolar (U) -- 0.3799 0.0000 0.3766 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.08 0.00 2 6 -0.05 -0.02 0.00 0.02 0.08 0.00 0.04 -0.01 0.00 3 6 -0.03 0.03 0.00 0.03 -0.05 0.00 0.04 0.03 0.00 4 6 -0.02 0.06 0.00 -0.03 -0.05 0.00 0.00 -0.08 0.00 5 6 0.05 0.02 0.00 0.02 0.08 0.00 -0.04 0.01 0.00 6 1 -0.10 0.03 0.00 -0.29 0.46 0.00 0.30 -0.32 0.00 7 1 -0.02 0.07 0.00 -0.07 -0.39 0.00 0.20 0.48 0.00 8 1 0.10 -0.03 0.00 -0.29 0.46 0.00 -0.30 0.32 0.00 9 6 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 10 6 0.04 -0.09 0.00 0.00 0.02 0.00 0.01 0.00 0.00 11 1 0.10 0.35 0.00 -0.01 -0.05 0.00 0.02 0.06 0.00 12 1 0.01 0.34 0.00 0.00 -0.03 0.00 -0.01 0.13 0.00 13 1 -0.40 -0.23 0.00 0.12 0.07 0.00 0.01 0.00 0.00 14 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 15 1 -0.01 -0.34 0.00 0.00 -0.03 0.00 0.01 -0.13 0.00 16 6 -0.04 0.09 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 17 1 -0.10 -0.35 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 18 1 0.40 0.23 0.00 0.12 0.07 0.00 -0.01 0.00 0.00 19 6 0.03 -0.03 0.00 0.03 -0.05 0.00 -0.04 -0.03 0.00 20 1 0.02 -0.07 0.00 -0.07 -0.39 0.00 -0.20 -0.48 0.00 31 32 33 BU AG BU Frequencies -- 1285.0561 1296.0506 1351.5509 Red. masses -- 2.3417 2.8069 5.1832 Frc consts -- 2.2784 2.7779 5.5784 IR Inten -- 0.1041 0.0000 9.4400 Raman Activ -- 0.0000 117.6827 0.0000 Depolar (P) -- 0.0000 0.3371 0.0000 Depolar (U) -- 0.0000 0.5042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.20 0.00 0.00 0.21 0.00 0.28 -0.08 0.00 2 6 -0.09 0.03 0.00 -0.01 0.12 0.00 -0.11 0.15 0.00 3 6 0.00 -0.07 0.00 0.06 -0.09 0.00 -0.12 -0.19 0.00 4 6 0.06 0.20 0.00 0.00 -0.21 0.00 0.28 -0.08 0.00 5 6 -0.09 0.03 0.00 0.01 -0.12 0.00 -0.11 0.15 0.00 6 1 0.10 -0.19 0.00 -0.22 0.40 0.00 -0.10 0.13 0.00 7 1 -0.15 -0.50 0.00 0.05 -0.20 0.00 0.08 0.38 0.00 8 1 0.10 -0.19 0.00 0.22 -0.40 0.00 -0.10 0.13 0.00 9 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.11 0.07 0.00 10 6 0.00 -0.03 0.00 0.03 0.03 0.00 0.06 -0.02 0.00 11 1 -0.01 -0.06 0.00 0.05 0.15 0.00 0.11 0.28 0.00 12 1 -0.01 -0.33 0.00 -0.02 0.38 0.00 -0.12 0.10 0.00 13 1 -0.09 -0.07 0.00 0.01 0.03 0.00 -0.10 -0.07 0.00 14 6 0.04 -0.02 0.00 0.08 -0.05 0.00 -0.11 0.07 0.00 15 1 -0.01 -0.33 0.00 0.02 -0.38 0.00 -0.12 0.10 0.00 16 6 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.06 -0.02 0.00 17 1 -0.01 -0.06 0.00 -0.05 -0.15 0.00 0.11 0.28 0.00 18 1 -0.09 -0.07 0.00 -0.01 -0.03 0.00 -0.10 -0.07 0.00 19 6 0.00 -0.07 0.00 -0.06 0.09 0.00 -0.12 -0.19 0.00 20 1 -0.15 -0.50 0.00 -0.05 0.20 0.00 0.08 0.38 0.00 34 35 36 AG BU AG Frequencies -- 1399.3807 1419.3438 1425.9356 Red. masses -- 1.4252 1.3402 1.2527 Frc consts -- 1.6444 1.5907 1.5008 IR Inten -- 0.0000 8.2410 0.0000 Raman Activ -- 18.2325 0.0000 61.0865 Depolar (P) -- 0.7226 0.0000 0.2900 Depolar (U) -- 0.8390 0.0000 0.4496 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.03 0.01 0.00 0.06 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.09 0.01 0.00 0.03 0.01 0.00 -0.06 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 6 1 -0.27 0.28 0.00 0.03 -0.03 0.00 -0.19 0.22 0.00 7 1 0.13 0.37 0.00 0.02 0.01 0.00 0.09 0.28 0.00 8 1 0.27 -0.28 0.00 0.03 -0.03 0.00 0.19 -0.22 0.00 9 6 0.07 -0.03 0.00 0.07 -0.01 0.00 -0.05 0.00 0.00 10 6 -0.06 0.01 0.00 -0.08 -0.01 0.00 0.06 0.02 0.00 11 1 -0.10 -0.24 0.00 -0.13 -0.31 0.00 0.10 0.22 0.00 12 1 0.14 0.30 0.00 0.20 0.57 0.00 -0.15 -0.48 0.00 13 1 0.01 0.03 0.00 -0.04 -0.01 0.00 0.04 0.02 0.00 14 6 -0.07 0.03 0.00 0.07 -0.01 0.00 0.05 0.00 0.00 15 1 -0.14 -0.30 0.00 0.20 0.57 0.00 0.15 0.48 0.00 16 6 0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.06 -0.02 0.00 17 1 0.10 0.24 0.00 -0.13 -0.31 0.00 -0.10 -0.22 0.00 18 1 -0.01 -0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 19 6 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 20 1 -0.13 -0.37 0.00 0.02 0.01 0.00 -0.09 -0.28 0.00 37 38 39 BU AG BU Frequencies -- 1515.4286 1564.9375 1574.6575 Red. masses -- 2.5348 1.3007 1.2986 Frc consts -- 3.4298 1.8769 1.8971 IR Inten -- 18.8669 0.0000 0.5217 Raman Activ -- 0.0000 345.9521 0.0000 Depolar (P) -- 0.0000 0.3382 0.0000 Depolar (U) -- 0.0000 0.5054 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 -0.02 0.03 0.00 0.04 0.02 0.00 2 6 -0.02 0.16 0.00 0.02 0.00 0.00 -0.02 -0.03 0.00 3 6 0.07 -0.12 0.00 -0.01 -0.03 0.00 0.00 0.04 0.00 4 6 -0.13 -0.01 0.00 0.02 -0.03 0.00 0.04 0.02 0.00 5 6 -0.02 0.16 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 6 1 0.40 -0.30 0.00 0.00 0.03 0.00 -0.02 -0.04 0.00 7 1 0.22 0.23 0.00 0.01 0.05 0.00 -0.07 -0.14 0.00 8 1 0.40 -0.30 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 6 0.00 -0.07 0.00 0.03 0.10 0.00 -0.03 -0.08 0.00 10 6 0.01 0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 11 1 0.03 0.14 0.00 -0.05 -0.41 0.00 0.04 0.41 0.00 12 1 0.00 -0.05 0.00 -0.03 -0.20 0.00 0.03 0.24 0.00 13 1 0.22 0.11 0.00 -0.48 -0.18 0.00 0.45 0.16 0.00 14 6 0.00 -0.07 0.00 -0.03 -0.10 0.00 -0.03 -0.08 0.00 15 1 0.00 -0.05 0.00 0.03 0.20 0.00 0.03 0.24 0.00 16 6 0.01 0.03 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 17 1 0.03 0.14 0.00 0.05 0.41 0.00 0.04 0.41 0.00 18 1 0.22 0.11 0.00 0.48 0.18 0.00 0.45 0.16 0.00 19 6 0.07 -0.12 0.00 0.01 0.03 0.00 0.00 0.04 0.00 20 1 0.22 0.23 0.00 -0.01 -0.05 0.00 -0.07 -0.14 0.00 40 41 42 BU AG AG Frequencies -- 1641.3862 1691.5895 1739.8213 Red. masses -- 2.4906 5.1069 5.6028 Frc consts -- 3.9535 8.6099 9.9923 IR Inten -- 15.0523 0.0000 0.0000 Raman Activ -- 0.0000 18.9072 1065.5657 Depolar (P) -- 0.0000 0.4223 0.3952 Depolar (U) -- 0.0000 0.5938 0.5665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.00 0.30 0.04 0.00 -0.02 0.19 0.00 2 6 0.12 -0.06 0.00 -0.20 0.05 0.00 0.12 -0.26 0.00 3 6 -0.08 -0.12 0.00 0.16 0.13 0.00 0.03 0.29 0.00 4 6 -0.05 0.16 0.00 -0.30 -0.04 0.00 0.02 -0.19 0.00 5 6 0.12 -0.06 0.00 0.20 -0.05 0.00 -0.12 0.26 0.00 6 1 -0.23 0.37 0.00 0.08 -0.32 0.00 -0.30 0.21 0.00 7 1 0.11 0.45 0.00 0.04 -0.30 0.00 -0.20 -0.32 0.00 8 1 -0.23 0.37 0.00 -0.08 0.32 0.00 0.30 -0.21 0.00 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 10 6 -0.02 -0.02 0.00 0.04 0.06 0.00 -0.02 -0.03 0.00 11 1 -0.01 0.09 0.00 0.00 -0.23 0.00 -0.01 0.07 0.00 12 1 0.03 -0.03 0.00 -0.03 -0.17 0.00 -0.01 -0.06 0.00 13 1 0.13 0.03 0.00 -0.18 -0.01 0.00 0.04 -0.01 0.00 14 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.06 0.00 15 1 0.03 -0.03 0.00 0.03 0.17 0.00 0.01 0.06 0.00 16 6 -0.02 -0.02 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 17 1 -0.01 0.09 0.00 0.00 0.23 0.00 0.01 -0.07 0.00 18 1 0.13 0.03 0.00 0.18 0.01 0.00 -0.04 0.01 0.00 19 6 -0.08 -0.12 0.00 -0.16 -0.13 0.00 -0.03 -0.29 0.00 20 1 0.11 0.45 0.00 -0.04 0.30 0.00 0.20 0.32 0.00 43 44 45 AG BU BU Frequencies -- 1814.1806 1815.0417 3397.7986 Red. masses -- 3.9927 3.9551 1.0629 Frc consts -- 7.7425 7.6768 7.2301 IR Inten -- 0.0000 1.4854 98.3705 Raman Activ -- 505.2418 0.0000 0.0000 Depolar (P) -- 0.2840 0.0000 0.0000 Depolar (U) -- 0.4424 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.05 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 8 1 0.02 -0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 9 6 -0.14 -0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 10 6 0.15 0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 11 1 0.11 -0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 12 1 -0.07 0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 13 1 -0.34 0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 14 6 0.14 0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 15 1 0.07 -0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 16 6 -0.15 -0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 17 1 -0.11 0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 18 1 0.34 -0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 19 6 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.04 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 46 47 48 AG BU AG Frequencies -- 3398.5154 3439.0191 3439.0651 Red. masses -- 1.0629 1.0978 1.0978 Frc consts -- 7.2328 7.6495 7.6498 IR Inten -- 0.0000 4.3484 0.0000 Raman Activ -- 69.2239 0.0000 108.5337 Depolar (P) -- 0.1862 0.0000 0.2603 Depolar (U) -- 0.3139 0.0000 0.4131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 8 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 0.00 10 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.47 0.07 0.00 -0.15 0.02 0.00 0.15 -0.02 0.00 12 1 -0.17 0.03 0.00 0.67 -0.14 0.00 -0.67 0.14 0.00 13 1 0.16 -0.46 0.00 0.03 -0.09 0.00 -0.03 0.09 0.00 14 6 -0.01 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 15 1 0.17 -0.03 0.00 0.67 -0.14 0.00 0.67 -0.14 0.00 16 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 0.47 -0.07 0.00 -0.15 0.02 0.00 -0.15 0.02 0.00 18 1 -0.16 0.46 0.00 0.03 -0.09 0.00 0.03 -0.09 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 49 50 51 BU AG BU Frequencies -- 3448.4053 3451.9232 3468.4001 Red. masses -- 1.0917 1.0916 1.0985 Frc consts -- 7.6487 7.6636 7.7862 IR Inten -- 0.7998 0.0000 5.8530 Raman Activ -- 0.0000 58.2940 0.0000 Depolar (P) -- 0.0000 0.6082 0.0000 Depolar (U) -- 0.0000 0.7563 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 3 6 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.00 6 1 0.26 0.22 0.00 -0.26 -0.22 0.00 0.47 0.40 0.00 7 1 -0.58 0.20 0.00 0.58 -0.20 0.00 0.32 -0.11 0.00 8 1 0.26 0.22 0.00 0.26 0.22 0.00 0.47 0.40 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.05 -0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 20 1 -0.58 0.20 0.00 -0.58 0.20 0.00 0.32 -0.11 0.00 52 53 54 AG BU AG Frequencies -- 3471.3473 3549.6915 3549.7034 Red. masses -- 1.0995 1.1182 1.1182 Frc consts -- 7.8060 8.3016 8.3016 IR Inten -- 0.0000 0.0050 0.0000 Raman Activ -- 103.0537 0.0000 137.6135 Depolar (P) -- 0.2063 0.0000 0.5933 Depolar (U) -- 0.3420 0.0000 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.40 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 -0.40 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.05 -0.05 0.00 11 1 0.00 0.00 0.00 -0.49 0.07 0.00 -0.49 0.07 0.00 12 1 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 13 1 0.00 -0.01 0.00 -0.16 0.47 0.00 -0.16 0.47 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 16 6 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 0.05 0.00 17 1 0.00 0.00 0.00 -0.49 0.07 0.00 0.49 -0.07 0.00 18 1 0.00 0.01 0.00 -0.16 0.47 0.00 0.16 -0.47 0.00 19 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 130.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 390.088552634.890933024.97947 X -0.02413 0.99971 0.00000 Y 0.99971 0.02413 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22204 0.03287 0.02863 Rotational constants (GHZ): 4.62649 0.68494 0.59661 Zero-point vibrational energy 465080.1 (Joules/Mol) 111.15682 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.95 120.77 213.16 257.07 378.17 (Kelvin) 428.46 586.15 610.69 672.61 699.07 831.57 944.08 968.67 1016.37 1057.20 1165.68 1241.20 1288.78 1291.38 1410.33 1410.49 1467.59 1494.21 1544.63 1583.23 1590.44 1590.66 1595.71 1735.01 1818.43 1848.91 1864.73 1944.58 2013.39 2042.12 2051.60 2180.36 2251.59 2265.58 2361.59 2433.82 2503.21 2610.20 2611.44 4888.67 4889.70 4947.98 4948.04 4961.48 4966.54 4990.25 4994.49 5107.21 5107.23 Zero-point correction= 0.177140 (Hartree/Particle) Thermal correction to Energy= 0.186032 Thermal correction to Enthalpy= 0.186976 Thermal correction to Gibbs Free Energy= 0.143335 Sum of electronic and zero-point Energies= -382.131127 Sum of electronic and thermal Energies= -382.122235 Sum of electronic and thermal Enthalpies= -382.121290 Sum of electronic and thermal Free Energies= -382.164931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.737 33.566 91.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 28.143 Vibrational 114.959 27.605 23.205 Vibration 1 0.596 1.976 4.710 Vibration 2 0.601 1.960 3.797 Vibration 3 0.618 1.905 2.696 Vibration 4 0.629 1.869 2.342 Vibration 5 0.670 1.741 1.643 Vibration 6 0.691 1.678 1.429 Vibration 7 0.772 1.454 0.936 Vibration 8 0.786 1.417 0.877 Vibration 9 0.825 1.322 0.745 Vibration 10 0.842 1.281 0.694 Vibration 11 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.117612D-65 -65.929549 -151.808398 Total V=0 0.353890D+16 15.548869 35.802593 Vib (Bot) 0.639069D-79 -79.194452 -182.351965 Vib (Bot) 1 0.391500D+01 0.592732 1.364816 Vib (Bot) 2 0.245202D+01 0.389524 0.896913 Vib (Bot) 3 0.136933D+01 0.136509 0.314322 Vib (Bot) 4 0.112464D+01 0.051014 0.117463 Vib (Bot) 5 0.737938D+00 -0.131980 -0.303896 Vib (Bot) 6 0.639401D+00 -0.194226 -0.447223 Vib (Bot) 7 0.435123D+00 -0.361388 -0.832127 Vib (Bot) 8 0.412276D+00 -0.384812 -0.886063 Vib (Bot) 9 0.361569D+00 -0.441809 -1.017303 Vib (Bot) 10 0.342476D+00 -0.465370 -1.071553 Vib (Bot) 11 0.264186D+00 -0.578090 -1.331101 Vib (V=0) 0.192294D+03 2.283966 5.259026 Vib (V=0) 1 0.444680D+01 0.648048 1.492185 Vib (V=0) 2 0.300248D+01 0.477480 1.099439 Vib (V=0) 3 0.195776D+01 0.291760 0.671802 Vib (V=0) 4 0.173078D+01 0.238241 0.548571 Vib (V=0) 5 0.139138D+01 0.143445 0.330294 Vib (V=0) 6 0.131169D+01 0.117830 0.271313 Vib (V=0) 7 0.116282D+01 0.065513 0.150849 Vib (V=0) 8 0.114805D+01 0.059961 0.138066 Vib (V=0) 9 0.111703D+01 0.048067 0.110678 Vib (V=0) 10 0.110604D+01 0.043773 0.100790 Vib (V=0) 11 0.106550D+01 0.027555 0.063448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583126D+08 7.765762 17.881328 Rotational 0.315603D+06 5.499141 12.662239 Notitle IR Spectrum 333333333 11 1 1 1 111 111 111111111111 544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X XXX X X XX XXX XX X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Notitle Raman Spectrum 3333333333 11 1 1 1 111 111 111111111111 5544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 5576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 0018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X X XX X X X X X XX X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017487 0.000000000 -0.000046490 2 6 -0.000034923 0.000000000 0.000009109 3 6 0.000018504 0.000000000 -0.000001557 4 6 0.000017487 0.000000000 0.000046490 5 6 0.000034923 0.000000000 -0.000009109 6 1 0.000001512 0.000000000 -0.000004674 7 1 -0.000008082 0.000000000 0.000003389 8 1 -0.000001512 0.000000000 0.000004674 9 6 -0.000034605 0.000000000 -0.000043229 10 6 0.000011772 0.000000000 -0.000002230 11 1 0.000008207 0.000000000 0.000013655 12 1 -0.000003352 0.000000000 0.000008411 13 1 -0.000005130 0.000000000 0.000006983 14 6 0.000034605 0.000000000 0.000043229 15 1 0.000003352 0.000000000 -0.000008411 16 6 -0.000011772 0.000000000 0.000002230 17 1 -0.000008207 0.000000000 -0.000013655 18 1 0.000005130 0.000000000 -0.000006983 19 6 -0.000018504 0.000000000 0.000001557 20 1 0.000008082 0.000000000 -0.000003389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046490 RMS 0.000016162 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000030( 1) 3 C 2 0.000037( 2) 1 0.000289( 20) 4 C 3 0.000004( 3) 2 0.000252( 21) 1 0.000000( 38) 0 5 C 4 0.000006( 4) 3 0.000075( 22) 2 0.000000( 39) 0 6 H 2 -0.000004( 5) 1 -0.000007( 23) 5 0.000000( 40) 0 7 H 3 0.000004( 6) 2 -0.000017( 24) 1 0.000000( 41) 0 8 H 5 -0.000004( 7) 4 -0.000007( 25) 3 0.000000( 42) 0 9 C 4 -0.000028( 8) 3 -0.000099( 26) 2 0.000000( 43) 0 10 C 9 0.000008( 9) 4 0.000098( 27) 3 0.000000( 44) 0 11 H 10 -0.000012( 10) 9 0.000023( 28) 4 0.000000( 45) 0 12 H 9 0.000009( 11) 4 -0.000004( 29) 3 0.000000( 46) 0 13 H 10 0.000000( 12) 9 -0.000018( 30) 4 0.000000( 47) 0 14 C 1 -0.000028( 13) 2 0.000099( 31) 3 0.000000( 48) 0 15 H 14 0.000009( 14) 1 -0.000004( 32) 2 0.000000( 49) 0 16 C 14 0.000008( 15) 1 0.000098( 33) 2 0.000000( 50) 0 17 H 16 -0.000012( 16) 14 0.000023( 34) 1 0.000000( 51) 0 18 H 16 0.000000( 17) 14 -0.000018( 35) 1 0.000000( 52) 0 19 C 5 0.000010( 18) 4 0.000007( 36) 3 0.000000( 53) 0 20 H 19 0.000004( 19) 5 -0.000017( 37) 4 0.000000( 54) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000289331 RMS 0.000060614 Leave Link 716 at Sun Mar 19 19:20:14 2006, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00454 0.00469 0.03060 0.03271 0.03468 Eigenvalues --- 0.03814 0.06548 0.07348 0.08312 0.08396 Eigenvalues --- 0.09503 0.10540 0.13870 0.13893 0.15635 Eigenvalues --- 0.17297 0.18305 0.19046 0.20001 0.22432 Eigenvalues --- 0.22747 0.23282 0.23509 0.27877 0.28811 Eigenvalues --- 0.30354 0.31974 0.34391 0.36443 0.37073 Eigenvalues --- 0.37778 0.41147 0.41340 0.41733 0.41902 Eigenvalues --- 0.42026 0.42407 0.42654 0.42760 0.42890 Eigenvalues --- 0.42986 0.44358 0.47941 0.50714 0.52600 Eigenvalues --- 0.54529 0.57253 0.60169 0.70966 0.71031 Eigenvalues --- 0.73547 1.72239 3.05579 26.84059 Angle between quadratic step and forces= 56.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.68559 0.00003 0.00000 0.00004 0.00004 2.68563 B2 2.64972 0.00004 0.00000 -0.00005 -0.00005 2.64967 B3 2.68804 0.00000 0.00000 -0.00005 -0.00005 2.68798 B4 2.68559 0.00001 0.00000 0.00004 0.00004 2.68564 B5 2.07420 0.00000 0.00000 0.00001 0.00001 2.07421 B6 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 B7 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 B8 2.83007 -0.00003 0.00000 -0.00014 -0.00014 2.82993 B9 2.54030 0.00001 0.00000 0.00001 0.00001 2.54031 B10 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07110 B11 2.07947 0.00001 0.00000 0.00003 0.00003 2.07949 B12 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 B13 2.83007 -0.00003 0.00000 -0.00019 -0.00019 2.82988 B14 2.07947 0.00001 0.00000 0.00003 0.00003 2.07949 B15 2.54030 0.00001 0.00000 0.00002 0.00002 2.54031 B16 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07110 B17 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 B18 2.64972 0.00001 0.00000 0.00010 0.00010 2.64982 B19 2.07617 0.00000 0.00000 0.00002 0.00002 2.07619 A1 2.10935 0.00029 0.00000 0.00025 0.00025 2.10960 A2 2.11802 0.00025 0.00000 0.00000 0.00000 2.11803 A3 2.05581 0.00008 0.00000 -0.00008 -0.00008 2.05573 A4 2.09029 -0.00001 0.00000 -0.00017 -0.00017 2.09012 A5 2.08792 -0.00002 0.00000 -0.00009 -0.00009 2.08783 A6 2.09029 -0.00001 0.00000 -0.00003 -0.00003 2.09026 A7 2.07994 -0.00010 0.00000 -0.00013 -0.00013 2.07981 A8 2.20947 0.00010 0.00000 0.00031 0.00031 2.20978 A9 2.14059 0.00002 0.00000 0.00014 0.00014 2.14074 A10 1.99725 0.00000 0.00000 -0.00016 -0.00016 1.99709 A11 2.11583 -0.00002 0.00000 -0.00015 -0.00015 2.11568 A12 2.14744 0.00010 0.00000 0.00035 0.00035 2.14779 A13 1.99725 0.00000 0.00000 -0.00015 -0.00015 1.99709 A14 2.20947 0.00010 0.00000 0.00029 0.00029 2.20976 A15 2.14059 0.00002 0.00000 0.00013 0.00013 2.14073 A16 2.11583 -0.00002 0.00000 -0.00015 -0.00015 2.11568 A17 2.10935 0.00001 0.00000 0.00001 0.00001 2.10936 A18 2.08792 -0.00002 0.00000 -0.00016 -0.00016 2.08776 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.009180D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4212 -DE/DX = 0.0 ! ! B2 1.4022 -DE/DX = 0.0 ! ! B3 1.4224 -DE/DX = 0.0 ! ! B4 1.4212 -DE/DX = 0.0 ! ! B5 1.0976 -DE/DX = 0.0 ! ! B6 1.0987 -DE/DX = 0.0 ! ! B7 1.0976 -DE/DX = 0.0 ! ! B8 1.4976 -DE/DX = 0.0 ! ! B9 1.3443 -DE/DX = 0.0 ! ! B10 1.096 -DE/DX = 0.0 ! ! B11 1.1004 -DE/DX = 0.0 ! ! B12 1.0962 -DE/DX = 0.0 ! ! B13 1.4976 -DE/DX = 0.0 ! ! B14 1.1004 -DE/DX = 0.0 ! ! B15 1.3443 -DE/DX = 0.0 ! ! B16 1.096 -DE/DX = 0.0 ! ! B17 1.0962 -DE/DX = 0.0 ! ! B18 1.4022 -DE/DX = 0.0 ! ! B19 1.0987 -DE/DX = 0.0 ! ! A1 120.857 -DE/DX = 0.0003 ! ! A2 121.3537 -DE/DX = 0.0003 ! ! A3 117.7892 -DE/DX = 0.0001 ! ! A4 119.7646 -DE/DX = 0.0 ! ! A5 119.6288 -DE/DX = 0.0 ! ! A6 119.7646 -DE/DX = 0.0 ! ! A7 119.1716 -DE/DX = -0.0001 ! ! A8 126.5934 -DE/DX = 0.0001 ! ! A9 122.647 -DE/DX = 0.0 ! ! A10 114.4338 -DE/DX = 0.0 ! ! A11 121.2283 -DE/DX = 0.0 ! ! A12 123.0392 -DE/DX = 0.0001 ! ! A13 114.4338 -DE/DX = 0.0 ! ! A14 126.5934 -DE/DX = 0.0001 ! ! A15 122.647 -DE/DX = 0.0 ! ! A16 121.2283 -DE/DX = 0.0 ! ! A17 120.857 -DE/DX = 0.0 ! ! A18 119.6288 -DE/DX = 0.0 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 180.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 180.0 -DE/DX = 0.0 ! ! D8 0.0 -DE/DX = 0.0 ! ! D9 0.0 -DE/DX = 0.0 ! ! D10 180.0 -DE/DX = 0.0 ! ! D11 180.0 -DE/DX = 0.0 ! ! D12 180.0 -DE/DX = 0.0 ! ! D13 0.0 -DE/DX = 0.0 ! ! D14 0.0 -DE/DX = 0.0 ! ! D15 180.0 -DE/DX = 0.0 ! ! D16 0.0 -DE/DX = 0.0 ! ! D17 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 19 19:20:16 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l9999.exe) 1|1|UNPC-UNK|Freq|RB3LYP|STO-3G|C10H10|PCUSER|19-Mar-2006|1||#P RB3LYP /STO-3G FREQ=RAMAN||Notitle||0,1|C|C,1,B1|C,2,B2,1,A1|C,3,B3,2,A2,1,D1 ,0|C,4,B4,3,A3,2,D2,0|H,2,B5,1,A4,5,D3,0|H,3,B6,2,A5,1,D4,0|H,5,B7,4,A 6,3,D5,0|C,4,B8,3,A7,2,D6,0|C,9,B9,4,A8,3,D7,0|H,10,B10,9,A9,4,D8,0|H, 9,B11,4,A10,3,D9,0|H,10,B12,9,A11,4,D10,0|C,1,B13,2,A12,3,D11,0|H,14,B 14,1,A13,2,D12,0|C,14,B15,1,A14,2,D13,0|H,16,B16,14,A15,1,D14,0|H,16,B 17,14,A16,1,D15,0|C,5,B18,4,A17,3,D16,0|H,19,B19,5,A18,4,D17,0||B1=1.4 2115359|B2=1.4021734|B3=1.42244766|B4=1.42115359|B5=1.09761941|B6=1.09 866227|B7=1.09761941|B8=1.49760663|B9=1.34426798|B10=1.09599008|B11=1. 10040656|B12=1.09622825|B13=1.49760663|B14=1.10040656|B15=1.34426798|B 16=1.09599008|B17=1.09622825|B18=1.4021734|B19=1.09866227|A1=120.85704 891|A2=121.35373441|A3=117.78921668|A4=119.76455629|A5=119.62884041|A6 =119.76455629|A7=119.17161712|A8=126.5934113|A9=122.64703396|A10=114.4 3382075|A11=121.22829314|A12=123.0391662|A13=114.43382075|A14=126.5934 113|A15=122.64703396|A16=121.22829314|A17=120.85704891|A18=119.6288404 1|D1=0.|D2=0.|D3=180.|D4=180.|D5=180.|D6=180.|D7=180.|D8=0.|D9=0.|D10= 180.|D11=180.|D12=180.|D13=0.|D14=0.|D15=180.|D16=0.|D17=180.||Version =x86-Win32-G03RevB.04|State=1-AG|HF=-382.3082666|RMSD=3.924e-009|RMSF= 1.616e-005|Dipole=0.,0.,0.|DipoleDeriv=0.1662168,0.,0.1239344,0.,0.027 4543,0.,0.0520626,0.,-0.1291639,-0.0336221,0.,-0.0958003,0.,-0.0831186 ,0.,-0.1071277,0.,-0.1223185,-0.2102312,0.,-0.0118488,0.,-0.0908927,0. ,-0.0188501,0.,0.0521166,0.1662169,0.,0.1239344,0.,0.0274543,0.,0.0520 627,0.,-0.1291639,-0.0336221,0.,-0.0958003,0.,-0.0831186,0.,-0.1071277 ,0.,-0.1223185,0.031666,0.,-0.0008538,0.,0.0791866,0.,-0.0020745,0.,0. 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015137,0.,-0.00004738,-0.00000426,0.,0.00002453,-0.00213306,0.,0.00155 432,0.00051016,0.,0.00012588,-0.00012772,0.,0.00000526,-0.00002225,0., -0.00005797,0.00005842,0.,0.00005970,0.00774935,0.,-0.40651850,-0.0074 1752,0.,0.41861947||0.00001749,0.,0.00004649,0.00003492,0.,-0.00000911 ,-0.00001850,0.,0.00000156,-0.00001749,0.,-0.00004649,-0.00003492,0.,0 .00000911,-0.00000151,0.,0.00000467,0.00000808,0.,-0.00000339,0.000001 51,0.,-0.00000467,0.00003461,0.,0.00004323,-0.00001177,0.,0.00000223,- 0.00000821,0.,-0.00001365,0.00000335,0.,-0.00000841,0.00000513,0.,-0.0 0000698,-0.00003461,0.,-0.00004323,-0.00000335,0.,0.00000841,0.0000117 7,0.,-0.00000223,0.00000821,0.,0.00001365,-0.00000513,0.,0.00000698,0. 00001850,0.,-0.00000156,-0.00000808,0.,0.00000339|||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 1 hours 24 minutes 23.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 19 19:20:20 2006. cclib-1.1/data/Gaussian/basicGaussian03/Mo4OCl4-sp.log0000664000175000017500000070311612106006177022223 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g03 Input=Mo4OCl4-sp-b.com Output=Mo4OCl4-sp-b.log Initial command: /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l1.exe /tmp/adamlt/Gau-11011.inp -scrdir=/tmp/adamlt/ Entering Link 1 = /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l1.exe PID= 11013. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: Su64S-G03RevC.02 12-Jun-2004 13-Oct-2006 ****************************************** %chk=mo4ocl4 %NProcShared=2 Will use up to 2 processors via shared memory. %Mem=500MB ------------------------------------------------------------ #p gfinput iop(6/7=3) iop(3/33=1) #B3LYP/Gen pseudo=read #SP ------------------------------------------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,33=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Oct 13 10:18:21 2006, MaxMem= 65536000 cpu: 1.1 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l101.exe) ------------------------------- Mo4OCl4 restricted single point ------------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Mo 0.00033 -0.00033 0.05181 O 0.00021 -0.00021 1.7415 Cl 1.71173 -1.71173 -0.65985 Cl -1.71099 -1.71174 -0.66008 Cl -1.711 1.711 -0.66031 Cl 1.71174 1.71099 -0.66008 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 IAtWgt= 98 16 35 35 35 35 AtmWgt= 97.9055000 15.9949146 34.9688527 34.9688527 34.9688527 34.9688527 IAtSpn= 0 0 3 3 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 -8.2490000 -8.2490000 -8.2490000 -8.2490000 AtGFac= 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 0.8218740 Leave Link 101 at Fri Oct 13 10:18:23 2006, MaxMem= 65536000 cpu: 0.2 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000325 -0.000325 0.051810 2 8 0 0.000206 -0.000206 1.741504 3 17 0 1.711727 -1.711727 -0.659846 4 17 0 -1.710992 -1.711738 -0.660079 5 17 0 -1.711004 1.711004 -0.660311 6 17 0 1.711738 1.710992 -0.660079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 1.689694 0.000000 3 Cl 2.522746 3.409559 0.000000 4 Cl 2.522762 3.409566 3.422719 0.000000 5 Cl 2.522778 3.409574 4.840473 3.422742 0.000000 6 Cl 2.522762 3.409566 3.422719 4.840471 3.422742 6 6 Cl 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry Cl4MoO(2-) Framework group CS[SG(Cl2MoO),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000006 0.295685 0.000000 2 8 0 0.000004 1.985379 0.000000 3 17 0 2.420224 -0.416209 0.000000 4 17 0 0.000004 -0.416204 2.420236 5 17 0 -2.420249 -0.416198 0.000000 6 17 0 0.000004 -0.416204 -2.420236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9998081 0.9998076 0.6168228 Leave Link 202 at Fri Oct 13 10:18:25 2006, MaxMem= 65536000 cpu: 0.9 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l301.exe) General basis read from cards: (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000006 0.295685 0.000000 2 8 0 0.000004 1.985379 0.000000 3 17 0 2.420224 -0.416209 0.000000 4 17 0 0.000004 -0.416204 2.420236 5 17 0 -2.420249 -0.416198 0.000000 6 17 0 0.000004 -0.416204 -2.420236 --------------------------------------------------------------------- Centers: 1 3 4 5 6 LanL2MB **** Centers: 2 6-31G(d) **** AO basis set in the form of general basis input: 1 0 S 3 1.00 0.000000000000 0.2361000000D+01 -0.9121761947D+00 0.1309000000D+01 0.1147745245D+01 0.4500000000D+00 0.6097110301D+00 S 5 1.00 0.000000000000 0.2361000000D+01 0.3263689073D+00 0.1309000000D+01 -0.4555179101D+00 0.4500000000D+00 -0.4656029104D+00 0.1681000000D+00 0.4035789090D+00 0.4230000000D-01 0.8725347194D+00 P 3 1.00 0.000000000000 0.4895000000D+01 -0.9082579957D-01 0.1044000000D+01 0.7042898967D+00 0.3877000000D+00 0.3973178981D+00 P 3 1.00 0.000000000000 0.4995000000D+00 -0.5096380172D-01 0.7800000000D-01 0.4883774164D+00 0.2470000000D-01 0.6157657207D+00 D 4 1.00 0.000000000000 0.2993000000D+01 0.4526799963D-01 0.1063000000D+01 0.4297718965D+00 0.3721000000D+00 0.4976328960D+00 0.1178000000D+00 0.2658489979D+00 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.2231000000D+01 -0.2958917917D+00 0.4720000000D+00 0.7573125787D+00 0.1631000000D+00 0.4350997877D+00 P 3 1.00 0.000000000000 0.6296000000D+01 -0.3486499820D-01 0.6333000000D+00 0.5562548712D+00 0.1819000000D+00 0.5565878712D+00 **** 4 0 S 3 1.00 0.000000000000 0.2231000000D+01 -0.2958917917D+00 0.4720000000D+00 0.7573125787D+00 0.1631000000D+00 0.4350997877D+00 P 3 1.00 0.000000000000 0.6296000000D+01 -0.3486499820D-01 0.6333000000D+00 0.5562548712D+00 0.1819000000D+00 0.5565878712D+00 **** 5 0 S 3 1.00 0.000000000000 0.2231000000D+01 -0.2958917917D+00 0.4720000000D+00 0.7573125787D+00 0.1631000000D+00 0.4350997877D+00 P 3 1.00 0.000000000000 0.6296000000D+01 -0.3486499820D-01 0.6333000000D+00 0.5562548712D+00 0.1819000000D+00 0.5565878712D+00 **** 6 0 S 3 1.00 0.000000000000 0.2231000000D+01 -0.2958917917D+00 0.4720000000D+00 0.7573125787D+00 0.1631000000D+00 0.4350997877D+00 P 3 1.00 0.000000000000 0.6296000000D+01 -0.3486499820D-01 0.6333000000D+00 0.5562548712D+00 0.1819000000D+00 0.5565878712D+00 **** =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== Centers: 1 3 4 5 6 1 42 14 0.000011 0.558765 0.000000 F and up 0 537.9667807 -0.04694920 1 147.8982938 -20.20800840 2 45.7358898 -106.21163020 2 13.2911467 -41.81073680 2 4.7059961 -4.20541030 S - F 0 110.2991760 2.80637170 1 23.2014645 44.51620120 2 5.3530131 82.77852270 P - F 0 63.2901397 4.94208760 1 23.3315302 25.86049760 2 24.6759423 132.47087420 2 4.6493040 57.31497940 D - F 0 104.4839977 3.00545910 1 66.2307245 26.36378510 2 39.1283176 183.38491990 2 13.1164437 98.44530680 2 3.6280263 22.49013770 2 8 0.000007 3.751823 0.000000 No pseudopotential on this center. 3 17 7 4.573561 -0.786520 0.000000 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 4 17 7 0.000007 -0.786511 4.573582 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 5 17 7 -4.573607 -0.786499 0.000000 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 6 17 7 0.000007 -0.786511 -4.573582 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 =================================================================================================================================== LdAtmC: AtmChg= 14.000000 8.000000 7.000000 7.000000 7.000000 LdAtmC: AtmChg= 7.000000 AtZEff=-206.6400000 -5.6000000-204.0000000-204.0000000-204.0000000-204.0000000 NEqShl: 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 13 13 17 14 14 14 15 15 15 16 16 12 17 17 13 NEqBas: 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 -5 6 6 6 7 7 7 8 8 -8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 -13 14 14 -14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 -19 20 20 20 21 21 21 22 22 22 23 23 -23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 -28 29 29 -29 30 30 30 31 31 31 32 32 32 33 33 -33 34 34 42 35 35 43 36 36 44 37 37 -45 38 38 38 39 39 39 40 40 40 41 41 -41 42 42 34 43 43 35 44 44 36 45 45 -37 NEqShl: 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 13 13 17 14 14 14 15 15 15 16 16 12 17 17 13 NEqBas: 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 -5 6 6 6 7 7 7 8 8 -8 9 9 9 10 10 -10 11 11 -11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 -18 19 19 19 20 20 20 21 21 21 22 22 -22 23 23 23 24 24 -24 25 25 -25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 -31 32 32 40 33 33 41 34 34 42 35 35 -43 36 36 36 37 37 37 38 38 38 39 39 -39 40 40 32 41 41 33 42 42 34 43 43 -35 There are 29 symmetry adapted basis functions of A' symmetry. 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 8 12 12 9 13 13 10 14 14 11 15 15 12 16 16 13 17 17 14 19 19 15 20 20 16 21 21 17 23 23 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 32 40 24 33 41 25 34 42 26 35 -43 27 36 36 28 37 37 29 38 38 There are 14 symmetry adapted basis functions of A" symmetry. 30 5 5 31 8 8 32 10 10 33 11 11 34 18 18 35 22 22 36 24 24 37 25 25 38 31 31 39 32 -40 40 33 -41 41 34 -42 42 35 43 43 39 39 Order= 1 2 Reordered character table: 1 2 1 1 1 2 1 -1 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 43 basis functions, 126 primitive gaussians, 45 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 193.0846628283 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.58D+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Oct 13 10:18:28 2006, MaxMem= 65536000 cpu: 0.9 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 43 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 65464915 working-precision words and 153 shell-pairs *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 -0.520030D-03 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.000000D+00 0.165584D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.165584D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.165584D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.187647D-02 0.321838D-01 0.000000D+00 0.756475D-02 0.000000D+00 15 0.276928D-01 0.187074D+00 0.000000D+00 0.727069D-01 0.000000D+00 16 0.000000D+00 0.000000D+00 0.163325D-01 0.000000D+00 0.000000D+00 17 -0.417966D-01 -0.398743D-01 0.000000D+00 -0.918439D-01 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.163325D-01 19 0.144042D+00 0.378147D+00 0.000000D+00 0.200436D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.120804D+00 0.000000D+00 0.000000D+00 21 -0.317594D+00 -0.114949D+00 0.000000D+00 -0.321906D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.120804D+00 23 -0.535563D-01 0.129148D-01 0.000000D+00 -0.876406D-01 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.658581D-01 26 -0.927622D-01 0.223691D-01 0.000000D+00 -0.151798D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 -0.658581D-01 0.000000D+00 0.000000D+00 28 0.220826D-01 0.251405D+00 0.355050D-01 -0.104436D-01 0.000000D+00 29 -0.615519D-01 -0.171969D+00 -0.816995D-01 0.290059D-01 0.000000D+00 30 0.181052D-01 0.505836D-01 0.290059D-01 0.837965D-02 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.169116D-01 32 0.220817D-01 0.251403D+00 0.000000D+00 -0.104431D-01 0.355038D-01 33 0.000000D+00 0.000000D+00 0.169109D-01 0.000000D+00 0.000000D+00 34 0.181043D-01 0.505828D-01 0.000000D+00 0.837946D-02 0.290047D-01 35 -0.615499D-01 -0.171968D+00 0.000000D+00 0.290047D-01 -0.816975D-01 36 0.220808D-01 0.251400D+00 -0.355026D-01 -0.104426D-01 0.000000D+00 37 0.615478D-01 0.171968D+00 -0.816955D-01 -0.290034D-01 0.000000D+00 38 0.181034D-01 0.505818D-01 -0.290034D-01 0.837927D-02 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.169102D-01 40 0.220817D-01 0.251403D+00 0.000000D+00 -0.104431D-01 -0.355038D-01 41 0.000000D+00 0.000000D+00 0.169109D-01 0.000000D+00 0.000000D+00 42 0.181043D-01 0.505828D-01 0.000000D+00 0.837946D-02 -0.290047D-01 43 0.615499D-01 0.171968D+00 0.000000D+00 -0.290047D-01 -0.816975D-01 6 7 8 9 10 6 0.100000D+01 7 0.000000D+00 0.100000D+01 8 0.000000D+00 0.000000D+00 0.100000D+01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.402357D-01 0.000000D+00 -0.212824D-01 0.000000D+00 15 0.000000D+00 0.229136D+00 0.000000D+00 -0.121404D+00 0.000000D+00 16 0.545182D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 -0.654857D-03 0.000000D+00 0.711875D-01 0.000000D+00 18 0.000000D+00 0.000000D+00 0.545182D-01 0.000000D+00 0.000000D+00 19 0.000000D+00 0.450608D+00 0.000000D+00 -0.163083D+00 0.000000D+00 20 0.271585D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.405836D-01 0.000000D+00 0.677181D-01 0.000000D+00 22 0.000000D+00 0.000000D+00 0.271585D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.127063D-01 0.000000D+00 0.797219D-01 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.559193D-01 25 0.000000D+00 0.000000D+00 -0.303819D-01 0.000000D+00 0.000000D+00 26 0.000000D+00 0.220080D-01 0.000000D+00 0.412274D-01 0.000000D+00 27 -0.303819D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.394389D+00 -0.116007D+00 0.000000D+00 -0.788149D-01 0.000000D+00 29 -0.102360D+00 0.795349D-01 0.000000D+00 0.772036D-01 0.000000D+00 30 0.795349D-01 0.144639D+00 0.000000D+00 -0.227090D-01 0.000000D+00 31 0.000000D+00 0.000000D+00 0.168034D+00 0.000000D+00 0.106308D+00 32 0.000000D+00 -0.116005D+00 0.394387D+00 0.138800D+00 0.000000D+00 33 0.168032D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.106306D+00 34 0.000000D+00 0.144638D+00 0.795339D-01 0.898388D-01 0.000000D+00 35 0.000000D+00 0.795339D-01 -0.102362D+00 -0.121302D+00 0.000000D+00 36 -0.394386D+00 -0.116003D+00 0.000000D+00 -0.788121D-01 0.000000D+00 37 -0.102365D+00 -0.795328D-01 0.000000D+00 -0.772027D-01 0.000000D+00 38 -0.795328D-01 0.144637D+00 0.000000D+00 -0.227081D-01 0.000000D+00 39 0.000000D+00 0.000000D+00 0.168030D+00 0.000000D+00 -0.106303D+00 40 0.000000D+00 -0.116005D+00 -0.394387D+00 0.138800D+00 0.000000D+00 41 0.168032D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.106306D+00 42 0.000000D+00 0.144638D+00 -0.795339D-01 0.898388D-01 0.000000D+00 43 0.000000D+00 -0.795339D-01 -0.102362D+00 0.121302D+00 0.000000D+00 11 12 13 14 15 11 0.100000D+01 12 0.000000D+00 0.100000D+01 13 0.000000D+00 0.000000D+00 0.100000D+01 14 0.000000D+00 -0.368621D-01 0.000000D+00 0.100000D+01 15 0.000000D+00 -0.210278D+00 0.000000D+00 0.233690D+00 0.100000D+01 16 0.000000D+00 0.000000D+00 0.100123D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.123300D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.100123D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 -0.282468D+00 0.000000D+00 0.167280D+00 0.763641D+00 20 0.000000D+00 -0.100456D-05 0.340491D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.117291D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.340491D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.412274D-01 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.179774D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.127327D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 -0.179774D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.114770D+00 -0.739131D-01 0.664829D-04 0.798307D-03 29 0.000000D+00 -0.954930D-01 0.986918D-01 -0.166051D-03 -0.202242D-02 30 0.000000D+00 0.906285D-01 0.680803D-01 0.164773D-03 0.200685D-02 31 -0.312699D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 -0.739110D-01 -0.108701D-01 0.000000D+00 0.664810D-04 0.798286D-03 33 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24 0.000000D+00 0.000000D+00 0.000000D+00 0.280000D+01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.280000D+01 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.641914D-02 0.000000D+00 0.734279D-03 0.000000D+00 0.000000D+00 29 -0.800926D-02 0.000000D+00 -0.127584D-02 0.000000D+00 0.000000D+00 30 0.505239D-02 0.000000D+00 0.126602D-02 0.000000D+00 0.000000D+00 31 0.000000D+00 -0.289520D-02 0.000000D+00 -0.757790D-03 0.751956D-03 32 0.641903D-02 -0.646889D-02 -0.375656D-03 0.000000D+00 0.127175D-02 33 0.000000D+00 0.000000D+00 0.000000D+00 -0.757782D-03 0.000000D+00 34 0.505234D-02 -0.800923D-02 -0.130394D-02 0.000000D+00 0.218687D-02 35 -0.800923D-02 0.517627D-02 0.154683D-05 0.000000D+00 -0.221558D-02 36 0.641892D-02 0.000000D+00 0.734260D-03 0.000000D+00 0.000000D+00 37 0.800920D-02 0.000000D+00 0.127585D-02 0.000000D+00 0.000000D+00 38 0.505227D-02 0.000000D+00 0.126600D-02 0.000000D+00 0.000000D+00 39 0.000000D+00 -0.289513D-02 0.000000D+00 0.757774D-03 0.751926D-03 40 0.641903D-02 0.646889D-02 -0.375656D-03 0.000000D+00 -0.127175D-02 41 0.000000D+00 0.000000D+00 0.000000D+00 0.757782D-03 0.000000D+00 42 0.505234D-02 0.800923D-02 -0.130394D-02 0.000000D+00 -0.218687D-02 43 0.800923D-02 0.517627D-02 -0.154683D-05 0.000000D+00 -0.221558D-02 26 27 28 29 30 26 0.280000D+01 27 0.000000D+00 0.280000D+01 28 -0.982869D-05 0.127177D-02 0.552542D+00 29 -0.734856D-03 -0.221557D-02 0.000000D+00 0.896428D+00 30 -0.774714D-03 0.218689D-02 0.000000D+00 0.000000D+00 0.896428D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.630977D-03 0.000000D+00 -0.475240D-02 0.620200D-02 0.000000D+00 33 0.000000D+00 0.751942D-03 -0.620200D-02 0.309814D-02 0.000000D+00 34 0.709036D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.266086D-02 35 -0.147232D-02 0.000000D+00 0.620204D-02 -0.575904D-02 0.000000D+00 36 -0.985135D-05 -0.127174D-02 -0.222330D-03 0.636537D-03 0.000000D+00 37 0.734786D-03 -0.221559D-02 -0.636537D-03 0.175607D-02 0.000000D+00 38 -0.774737D-03 -0.218684D-02 0.000000D+00 0.000000D+00 -0.150253D-03 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.630977D-03 0.000000D+00 -0.475240D-02 0.620200D-02 0.000000D+00 41 0.000000D+00 0.751942D-03 -0.620200D-02 0.309814D-02 0.000000D+00 42 0.709036D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.266086D-02 43 0.147232D-02 0.000000D+00 -0.620204D-02 0.575904D-02 0.000000D+00 31 32 33 34 35 31 0.896428D+00 32 -0.620204D-02 0.552542D+00 33 -0.575904D-02 0.000000D+00 0.896428D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.896428D+00 35 0.309822D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.896428D+00 36 0.000000D+00 -0.475222D-02 0.620189D-02 0.000000D+00 0.620184D-02 37 0.000000D+00 -0.620189D-02 0.309834D-02 0.000000D+00 0.575908D-02 38 0.000000D+00 0.000000D+00 0.000000D+00 -0.266078D-02 0.000000D+00 39 -0.150253D-03 -0.620184D-02 0.575908D-02 0.000000D+00 0.309826D-02 40 0.620204D-02 -0.222331D-03 0.000000D+00 0.000000D+00 0.636539D-03 41 0.575904D-02 0.000000D+00 -0.150253D-03 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 -0.150253D-03 0.000000D+00 43 0.309822D-02 -0.636539D-03 0.000000D+00 0.000000D+00 0.175608D-02 36 37 38 39 40 36 0.552542D+00 37 0.000000D+00 0.896428D+00 38 0.000000D+00 0.000000D+00 0.896428D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.896428D+00 40 -0.475222D-02 -0.620189D-02 0.000000D+00 0.620184D-02 0.552542D+00 41 0.620189D-02 0.309834D-02 0.000000D+00 -0.575908D-02 0.000000D+00 42 0.000000D+00 0.000000D+00 -0.266078D-02 0.000000D+00 0.000000D+00 43 -0.620184D-02 -0.575908D-02 0.000000D+00 0.309826D-02 0.000000D+00 41 42 43 41 0.896428D+00 42 0.000000D+00 0.896428D+00 43 0.000000D+00 0.000000D+00 0.896428D+00 Entering OneElI... Calculate potential energy integrals NBasis = 43 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 2 ThrOK=T PRISM was handed 32726562 working-precision words and 153 shell-pairs PRISM was handed 32726562 working-precision words and 153 shell-pairs ***** Potential Energy ***** 1 2 3 4 5 1 0.221645D+02 2 -0.147653D+01 0.122887D+02 3 0.361808D-05 0.119631D-05 0.208579D+02 4 0.297722D+00 0.910102D-01 -0.150875D-05 0.210164D+02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.208579D+02 6 0.000000D+00 0.313514D-05 0.262657D+01 0.000000D+00 0.000000D+00 7 0.548316D-01 0.143008D+00 0.000000D+00 0.268770D+01 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.262657D+01 9 -0.547584D-01 -0.662622D-01 -0.219191D-05 -0.208088D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.257052D-05 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.175314D+00 12 -0.948444D-01 -0.114770D+00 0.365776D-05 -0.360420D+00 0.000000D+00 13 -0.181570D-05 -0.469456D-05 0.175314D+00 0.270927D-05 0.000000D+00 14 0.712572D-01 0.128749D+01 0.000000D+00 0.295431D+00 0.000000D+00 15 0.506402D+00 0.327210D+01 -0.167513D-05 0.133363D+01 0.000000D+00 16 0.000000D+00 0.102652D-05 0.274785D+00 0.247538D-05 0.000000D+00 17 -0.771191D+00 -0.873659D+00 0.246412D-05 -0.169290D+01 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.274785D+00 19 0.280916D+01 0.523600D+01 -0.430221D-05 0.364314D+01 0.000000D+00 20 0.833953D-05 0.205194D-05 0.205629D+01 0.103138D-04 0.000000D+00 21 -0.645399D+01 -0.183578D+01 0.937669D-05 -0.606706D+01 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.205629D+01 23 -0.104965D+01 0.105144D+00 0.208076D-05 -0.169383D+01 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.141677D-05 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.112070D+01 26 -0.181804D+01 0.182115D+00 0.644125D-05 -0.293379D+01 0.000000D+00 27 -0.463252D-05 0.000000D+00 -0.112070D+01 -0.886928D-05 0.000000D+00 28 0.388458D+00 0.297837D+01 0.548517D+00 -0.156736D+00 0.000000D+00 29 -0.112552D+01 -0.229087D+01 -0.131893D+01 0.450702D+00 0.000000D+00 30 0.333873D+00 0.679803D+00 0.467421D+00 0.128415D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.261705D+00 32 0.388442D+00 0.297833D+01 0.000000D+00 -0.156729D+00 0.548498D+00 33 0.105470D-05 0.247902D-05 0.261695D+00 0.000000D+00 0.146859D-05 34 0.333857D+00 0.679790D+00 0.000000D+00 0.128412D+00 0.467401D+00 35 -0.112548D+01 -0.229086D+01 0.108093D-05 0.450683D+00 -0.131890D+01 36 0.388425D+00 0.297829D+01 -0.548477D+00 -0.156720D+00 0.000000D+00 37 0.112544D+01 0.229084D+01 -0.131886D+01 -0.450662D+00 0.000000D+00 38 0.333839D+00 0.679775D+00 -0.467380D+00 0.128409D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.261683D+00 40 0.388442D+00 0.297833D+01 0.000000D+00 -0.156729D+00 -0.548498D+00 41 0.105470D-05 0.247902D-05 0.261695D+00 0.000000D+00 -0.146859D-05 42 0.333857D+00 0.679790D+00 0.000000D+00 0.128412D+00 -0.467401D+00 43 0.112548D+01 0.229086D+01 -0.108093D-05 -0.450683D+00 -0.131890D+01 6 7 8 9 10 6 0.983171D+01 7 -0.456463D-05 0.965007D+01 8 0.000000D+00 0.000000D+00 0.983171D+01 9 -0.241779D-05 -0.209375D+00 0.000000D+00 0.173165D+02 10 0.000000D+00 0.000000D+00 0.106306D-05 0.000000D+00 0.171013D+02 11 0.000000D+00 0.000000D+00 -0.251285D-01 0.000000D+00 -0.169675D-05 12 0.311475D-05 -0.362648D+00 0.000000D+00 0.134513D+00 0.000000D+00 13 -0.251283D-01 0.213603D-05 0.000000D+00 0.334307D-05 0.000000D+00 14 -0.202760D-05 0.161087D+01 0.000000D+00 -0.852385D+00 0.000000D+00 15 -0.500482D-05 0.396158D+01 0.000000D+00 -0.221472D+01 0.000000D+00 16 0.846318D+00 0.134268D-05 0.000000D+00 -0.171541D-05 0.000000D+00 17 0.143437D-05 -0.299735D+00 0.000000D+00 0.138823D+01 0.000000D+00 18 0.000000D+00 0.000000D+00 0.846318D+00 0.000000D+00 -0.206265D-05 19 -0.785728D-05 0.617803D+01 0.000000D+00 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0.000000D+00 0.144149D+01 0.102900D+01 0.115818D+01 -0.145982D-05 35 0.251342D-05 0.101744D+01 -0.175043D+01 -0.174076D+01 0.343277D-05 36 -0.455453D+01 -0.133652D+01 0.000000D+00 -0.101848D+01 0.000000D+00 37 -0.175045D+01 -0.101742D+01 0.000000D+00 -0.108017D+01 0.000000D+00 38 -0.102898D+01 0.144148D+01 0.000000D+00 -0.325425D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.176378D+01 0.000000D+00 -0.127833D+01 40 -0.377751D-05 -0.133655D+01 -0.455456D+01 0.179900D+01 0.262325D-05 41 0.176380D+01 -0.123856D-05 -0.337868D-05 0.347001D-05 -0.127837D+01 42 0.000000D+00 0.144149D+01 -0.102900D+01 0.115818D+01 0.145982D-05 43 -0.251342D-05 -0.101744D+01 -0.175043D+01 0.174076D+01 0.343277D-05 11 12 13 14 15 11 0.172460D+02 12 0.000000D+00 0.174718D+02 13 0.000000D+00 0.000000D+00 0.172460D+02 14 0.000000D+00 -0.147637D+01 -0.371657D-05 0.702114D+02 15 0.000000D+00 -0.383601D+01 -0.967027D-05 0.696400D+01 0.192614D+02 16 0.000000D+00 -0.709623D-05 0.163699D+01 0.000000D+00 0.000000D+00 17 0.000000D+00 0.240448D+01 0.808759D-05 -0.134379D+00 -0.916852D+00 18 0.163699D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 -0.467701D+01 -0.117264D-04 0.677879D+01 0.136968D+02 20 0.000000D+00 -0.149382D-04 0.482262D+01 0.000000D+00 0.000000D+00 21 0.000000D+00 0.252889D+01 0.121504D-04 -0.185172D-01 -0.608223D+00 22 0.482262D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.967466D+00 0.238607D-05 -0.150026D-02 -0.105692D+00 24 0.473169D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.298807D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.247905D+01 0.135952D-04 -0.259853D-02 -0.183065D+00 27 0.000000D+00 0.137986D-04 -0.298807D+01 0.000000D+00 0.000000D+00 28 0.000000D+00 0.148929D+01 -0.952499D+00 0.256312D-02 0.135320D-01 29 0.000000D+00 -0.138641D+01 0.131914D+01 -0.639112D-02 -0.346466D-01 30 0.000000D+00 0.114950D+01 0.772070D+00 0.633734D-02 0.336892D-01 31 -0.376016D+00 0.000000D+00 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0.000000D+00 0.122063D-05 0.978120D+00 28 -0.119637D-01 0.132794D-01 0.000000D+00 -0.995914D-01 -0.167762D+00 29 0.282697D-01 -0.369337D-01 0.000000D+00 0.223534D+00 0.300452D+00 30 -0.326425D-01 0.304947D-01 0.000000D+00 -0.201647D+00 -0.351454D+00 31 0.000000D+00 0.000000D+00 -0.516959D-02 0.000000D+00 0.000000D+00 32 0.000000D+00 0.132790D-01 -0.119635D-01 -0.995892D-01 0.000000D+00 33 -0.516944D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.790406D-01 34 0.000000D+00 0.304937D-01 -0.326417D-01 -0.201642D+00 0.000000D+00 35 0.000000D+00 -0.369328D-01 0.282693D-01 0.223530D+00 0.000000D+00 36 0.119632D-01 0.132786D-01 0.000000D+00 -0.995869D-01 0.167756D+00 37 0.282689D-01 0.369318D-01 0.000000D+00 -0.223526D+00 0.300448D+00 38 0.326409D-01 0.304926D-01 0.000000D+00 -0.201636D+00 0.351441D+00 39 0.000000D+00 0.000000D+00 -0.516928D-02 0.000000D+00 0.000000D+00 40 0.000000D+00 0.132790D-01 0.119635D-01 -0.995892D-01 0.000000D+00 41 -0.516944D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.790406D-01 42 0.000000D+00 0.304937D-01 0.326417D-01 -0.201642D+00 0.000000D+00 43 0.000000D+00 0.369328D-01 0.282693D-01 -0.223530D+00 0.000000D+00 21 22 23 24 25 21 -0.132608D+02 22 0.000000D+00 -0.120564D+02 23 -0.720971D+00 0.000000D+00 -0.119054D+02 24 0.000000D+00 0.000000D+00 0.000000D+00 -0.117465D+02 25 0.000000D+00 0.978120D+00 0.000000D+00 0.000000D+00 -0.121142D+02 26 -0.124876D+01 0.000000D+00 -0.272337D+00 0.000000D+00 0.000000D+00 27 -0.171523D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.193222D+00 0.000000D+00 0.190844D-01 0.000000D+00 0.000000D+00 29 -0.447303D+00 0.000000D+00 -0.489880D-01 0.000000D+00 0.000000D+00 30 0.316023D+00 0.000000D+00 0.450663D-01 0.000000D+00 0.000000D+00 31 0.000000D+00 -0.790423D-01 0.000000D+00 -0.136976D-01 0.151488D-01 32 0.193217D+00 -0.167759D+00 -0.528403D-02 0.000000D+00 0.313487D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 -0.136974D-01 0.000000D+00 34 0.316014D+00 -0.351447D+00 -0.258294D-01 0.000000D+00 0.761085D-01 35 -0.447294D+00 0.300450D+00 0.340981D-03 0.000000D+00 -0.785190D-01 36 0.193212D+00 0.000000D+00 0.190835D-01 0.000000D+00 0.000000D+00 37 0.447285D+00 0.000000D+00 0.489862D-01 0.000000D+00 0.000000D+00 38 0.316004D+00 0.000000D+00 0.450639D-01 0.000000D+00 0.000000D+00 39 0.000000D+00 -0.790388D-01 0.000000D+00 0.136971D-01 0.151479D-01 40 0.193217D+00 0.167759D+00 -0.528403D-02 0.000000D+00 -0.313487D-01 41 0.000000D+00 0.000000D+00 0.000000D+00 0.136974D-01 0.000000D+00 42 0.316014D+00 0.351447D+00 -0.258294D-01 0.000000D+00 -0.761085D-01 43 0.447294D+00 0.300450D+00 -0.340981D-03 0.000000D+00 -0.785190D-01 26 27 28 29 30 26 -0.122198D+02 27 0.000000D+00 -0.121142D+02 28 0.491704D-02 0.313494D-01 -0.116834D+02 29 -0.278904D-01 -0.785202D-01 0.100372D+01 -0.109717D+02 30 -0.380624D-02 0.761105D-01 -0.296474D+00 0.117708D+00 -0.106325D+02 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.189855D-01 0.000000D+00 -0.116657D+00 0.219687D+00 -0.603509D-02 33 0.000000D+00 0.151483D-01 -0.200681D+00 0.290821D+00 -0.858628D-02 34 0.371241D-01 0.000000D+00 -0.603422D-02 0.138139D-01 -0.900437D-01 35 -0.563686D-01 0.000000D+00 0.219688D+00 -0.422638D+00 0.138157D-01 36 0.491622D-02 -0.313480D-01 -0.368101D-02 0.116807D-01 -0.538764D-03 37 0.278875D-01 -0.785178D-01 -0.116807D-01 0.371794D-01 -0.177898D-02 38 -0.380763D-02 -0.761064D-01 -0.538709D-03 0.177879D-02 -0.247746D-02 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.189855D-01 0.000000D+00 -0.116657D+00 0.219687D+00 -0.603509D-02 41 0.000000D+00 0.151483D-01 -0.200681D+00 0.290821D+00 -0.858628D-02 42 0.371241D-01 0.000000D+00 -0.603422D-02 0.138139D-01 -0.900437D-01 43 0.563686D-01 0.000000D+00 -0.219688D+00 0.422638D+00 -0.138157D-01 31 32 33 34 35 31 -0.106344D+02 32 -0.200683D+00 -0.116834D+02 33 -0.352097D+00 -0.125868D-05 -0.106343D+02 34 -0.858482D-02 -0.296468D+00 0.000000D+00 -0.106325D+02 35 0.290826D+00 0.100371D+01 0.000000D+00 0.117705D+00 -0.109716D+02 36 0.000000D+00 -0.116650D+00 0.200672D+00 -0.603475D-02 0.219675D+00 37 0.000000D+00 -0.219677D+00 0.290813D+00 -0.138149D-01 0.422618D+00 38 0.000000D+00 -0.603370D-02 0.858411D-02 -0.900385D-01 0.138128D-01 39 -0.227194D-02 -0.200671D+00 0.352081D+00 -0.858588D-02 0.290808D+00 40 0.200683D+00 -0.368102D-02 0.000000D+00 -0.538739D-03 0.116807D-01 41 0.352097D+00 0.000000D+00 -0.227195D-02 0.000000D+00 0.000000D+00 42 0.858482D-02 -0.538739D-03 0.000000D+00 -0.247747D-02 0.177889D-02 43 0.290826D+00 -0.116807D-01 0.000000D+00 -0.177889D-02 0.371795D-01 36 37 38 39 40 36 -0.116834D+02 37 -0.100371D+01 -0.109716D+02 38 -0.296461D+00 -0.117702D+00 -0.106325D+02 39 0.000000D+00 0.000000D+00 0.000000D+00 -0.106343D+02 40 -0.116650D+00 -0.219677D+00 -0.603370D-02 0.200671D+00 -0.116834D+02 41 0.200672D+00 0.290813D+00 0.858411D-02 -0.352081D+00 -0.125868D-05 42 -0.603475D-02 -0.138149D-01 -0.900385D-01 0.858588D-02 -0.296468D+00 43 -0.219675D+00 -0.422618D+00 -0.138128D-01 0.290808D+00 -0.100371D+01 41 42 43 41 -0.106343D+02 42 0.000000D+00 -0.106325D+02 43 0.000000D+00 -0.117705D+00 -0.109716D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 1498 LenC2= 154 LenP2D= 1407. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ECP Integrals: 0 for IMat= 1 1 2 3 4 5 1 0.189532D+01 2 -0.531910D+00 0.235071D+00 3 0.000000D+00 0.000000D+00 0.126156D+01 4 0.000000D+00 -0.210381D-03 0.000000D+00 0.126155D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.126156D+01 6 0.000000D+00 0.161510D-05 0.244448D-01 0.000000D+00 0.000000D+00 7 -0.364381D-04 -0.456646D-01 0.000000D+00 0.239278D-01 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.244448D-01 9 0.105938D-04 0.114567D-01 0.000000D+00 -0.297398D-04 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.127382D-03 12 0.183488D-04 0.198436D-01 0.000000D+00 -0.515103D-04 0.000000D+00 13 0.000000D+00 0.000000D+00 -0.127381D-03 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.971524D-03 -0.256608D-03 0.000000D+00 0.118983D-02 0.000000D+00 16 0.000000D+00 0.000000D+00 0.237995D-03 0.000000D+00 0.000000D+00 17 -0.332674D-02 0.889856D-03 0.000000D+00 -0.387953D-02 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.237995D-03 19 0.138135D+00 -0.398731D-01 0.000000D+00 0.587791D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.354274D-01 0.000000D+00 0.000000D+00 21 -0.431301D+00 0.125024D+00 0.000000D+00 -0.149781D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.354274D-01 23 -0.242634D-01 0.676320D-02 0.000000D+00 -0.222677D-01 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.636712D-02 26 -0.420254D-01 0.117142D-01 0.000000D+00 -0.385688D-01 0.000000D+00 27 0.000000D+00 0.000000D+00 -0.636712D-02 0.000000D+00 0.000000D+00 28 0.162044D-01 0.858641D-01 0.697767D-02 -0.205303D-02 0.000000D+00 29 -0.557400D-01 0.624398D-02 -0.206570D-01 0.702039D-02 0.000000D+00 30 0.163955D-01 -0.197230D-02 0.701884D-02 0.114043D-02 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.320993D-02 32 0.162036D-01 0.858630D-01 0.000000D+00 -0.205291D-02 0.697736D-02 33 0.000000D+00 0.000000D+00 0.320977D-02 0.000000D+00 0.000000D+00 34 0.163945D-01 -0.197210D-02 0.000000D+00 0.114040D-02 0.701849D-02 35 -0.557376D-01 0.624344D-02 0.000000D+00 0.702003D-02 -0.206563D-01 36 0.162029D-01 0.858619D-01 -0.697702D-02 -0.205278D-02 0.000000D+00 37 0.557352D-01 -0.624286D-02 -0.206555D-01 -0.701965D-02 0.000000D+00 38 0.163935D-01 -0.197190D-02 -0.701811D-02 0.114038D-02 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.320960D-02 40 0.162036D-01 0.858630D-01 0.000000D+00 -0.205291D-02 -0.697736D-02 41 0.000000D+00 0.000000D+00 0.320977D-02 0.000000D+00 0.000000D+00 42 0.163945D-01 -0.197210D-02 0.000000D+00 0.114040D-02 -0.701849D-02 43 0.557376D-01 -0.624344D-02 0.000000D+00 -0.702003D-02 -0.206563D-01 6 7 8 9 10 6 0.144594D+00 7 -0.119812D-05 0.262437D-01 8 0.000000D+00 0.000000D+00 0.144594D+00 9 0.000000D+00 -0.604411D-02 0.000000D+00 0.328602D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.306694D+00 11 0.000000D+00 0.000000D+00 -0.259096D-01 0.000000D+00 0.000000D+00 12 0.105333D-05 -0.104687D-01 0.000000D+00 -0.918092D-02 0.000000D+00 13 -0.259096D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.299831D-04 0.000000D+00 -0.286559D-03 0.000000D+00 16 0.599739D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 -0.937205D-04 0.000000D+00 0.858200D-03 0.000000D+00 18 0.000000D+00 0.000000D+00 0.599739D-05 0.000000D+00 0.000000D+00 19 0.000000D+00 0.115905D-02 0.000000D+00 -0.399234D-02 0.000000D+00 20 0.796440D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 -0.288761D-02 0.000000D+00 0.772355D-02 0.000000D+00 22 0.000000D+00 0.000000D+00 0.796441D-03 0.000000D+00 0.000000D+00 23 0.000000D+00 -0.476547D-03 0.000000D+00 0.372996D-02 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.296702D-03 25 0.000000D+00 0.000000D+00 -0.141569D-03 0.000000D+00 0.000000D+00 26 0.000000D+00 -0.825403D-03 0.000000D+00 0.594657D-02 0.000000D+00 27 -0.141569D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.166644D+00 -0.491164D-01 0.000000D+00 -0.321782D-01 0.000000D+00 29 -0.946476D-02 0.545519D-02 0.000000D+00 0.650255D-02 0.000000D+00 30 0.520217D-02 0.671124D-02 0.000000D+00 -0.199829D-02 0.000000D+00 31 0.000000D+00 0.000000D+00 0.907379D-02 0.000000D+00 0.572722D-02 32 0.000000D+00 -0.491153D-01 0.166643D+00 0.568090D-01 0.000000D+00 33 0.907363D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.572705D-02 34 0.000000D+00 0.671117D-02 0.520208D-02 0.620110D-02 0.000000D+00 35 0.000000D+00 0.545508D-02 -0.946481D-02 -0.110174D-01 0.000000D+00 36 -0.166642D+00 -0.491142D-01 0.000000D+00 -0.321766D-01 0.000000D+00 37 -0.946486D-02 -0.545496D-02 0.000000D+00 -0.650228D-02 0.000000D+00 38 -0.520197D-02 0.671110D-02 0.000000D+00 -0.199815D-02 0.000000D+00 39 0.000000D+00 0.000000D+00 0.907346D-02 0.000000D+00 -0.572686D-02 40 0.000000D+00 -0.491153D-01 -0.166643D+00 0.568090D-01 0.000000D+00 41 0.907363D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.572705D-02 42 0.000000D+00 0.671117D-02 -0.520208D-02 0.620110D-02 0.000000D+00 43 0.000000D+00 -0.545508D-02 -0.946481D-02 0.110174D-01 0.000000D+00 11 12 13 14 15 11 0.311255D+00 12 0.000000D+00 0.318001D+00 13 0.000000D+00 0.000000D+00 0.311255D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 -0.496335D-03 0.000000D+00 0.000000D+00 0.555662D-05 16 0.000000D+00 0.000000D+00 0.198562D-03 0.000000D+00 0.000000D+00 17 0.000000D+00 0.148645D-02 0.000000D+00 0.000000D+00 -0.158819D-04 18 0.198562D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 -0.691494D-02 0.000000D+00 0.000000D+00 0.156386D-03 20 0.000000D+00 0.000000D+00 0.832583D-02 0.000000D+00 0.000000D+00 21 0.000000D+00 0.133776D-01 0.000000D+00 0.000000D+00 -0.413565D-03 22 0.832583D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.594657D-02 0.000000D+00 0.000000D+00 -0.640248D-04 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.384096D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.105965D-01 0.000000D+00 0.000000D+00 -0.110894D-03 27 0.000000D+00 0.000000D+00 -0.384096D-02 0.000000D+00 0.000000D+00 28 0.000000D+00 0.470207D-01 -0.302893D-01 0.000000D+00 0.542948D-05 29 0.000000D+00 -0.896772D-02 0.779332D-02 0.000000D+00 -0.187568D-04 30 0.000000D+00 0.600695D-02 0.292835D-02 0.000000D+00 0.787125D-05 31 -0.184109D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 -0.302882D-01 -0.435656D-02 0.000000D+00 0.000000D+00 0.542925D-05 33 0.000000D+00 0.000000D+00 -0.184100D-02 0.000000D+00 0.000000D+00 34 0.292831D-02 0.127285D-02 0.000000D+00 0.000000D+00 0.787085D-05 35 0.779305D-02 0.114746D-02 0.000000D+00 0.000000D+00 -0.187560D-04 36 0.000000D+00 0.470188D-01 0.302870D-01 0.000000D+00 0.542900D-05 37 0.000000D+00 0.896751D-02 0.779276D-02 0.000000D+00 0.187552D-04 38 0.000000D+00 0.600650D-02 -0.292828D-02 0.000000D+00 0.787041D-05 39 -0.184091D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.302882D-01 -0.435656D-02 0.000000D+00 0.000000D+00 0.542925D-05 41 0.000000D+00 0.000000D+00 -0.184100D-02 0.000000D+00 0.000000D+00 42 -0.292831D-02 0.127285D-02 0.000000D+00 0.000000D+00 0.787085D-05 43 0.779305D-02 -0.114746D-02 0.000000D+00 0.000000D+00 0.187560D-04 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.462388D-04 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 -0.513312D-03 0.000000D+00 0.165896D-01 20 0.155587D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.129423D-02 21 0.000000D+00 0.138060D-02 0.000000D+00 -0.506473D-01 0.000000D+00 22 0.000000D+00 0.000000D+00 0.155587D-04 0.000000D+00 0.000000D+00 23 0.000000D+00 0.196839D-03 0.000000D+00 -0.336181D-02 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 -0.613819D-05 0.000000D+00 0.000000D+00 26 0.000000D+00 0.340935D-03 0.000000D+00 -0.582282D-02 0.000000D+00 27 -0.613819D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.326755D-03 28 0.000000D+00 -0.202098D-04 0.000000D+00 0.150262D-02 0.290529D-03 29 -0.292792D-05 0.695631D-04 0.000000D+00 -0.511597D-02 -0.591805D-03 30 0.177712D-05 -0.283537D-04 0.000000D+00 0.165494D-02 0.266694D-03 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 -0.202090D-04 0.000000D+00 0.150255D-02 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.911577D-04 34 0.000000D+00 -0.283523D-04 0.177701D-05 0.165485D-02 0.000000D+00 35 0.000000D+00 0.695602D-04 -0.292776D-05 -0.511575D-02 0.000000D+00 36 0.000000D+00 -0.202081D-04 0.000000D+00 0.150248D-02 -0.290494D-03 37 -0.292759D-05 -0.695572D-04 0.000000D+00 0.511552D-02 -0.591725D-03 38 -0.177689D-05 -0.283507D-04 0.000000D+00 0.165475D-02 -0.266656D-03 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.000000D+00 -0.202090D-04 0.000000D+00 0.150255D-02 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.911577D-04 42 0.000000D+00 -0.283523D-04 -0.177701D-05 0.165485D-02 0.000000D+00 43 0.000000D+00 -0.695602D-04 -0.292776D-05 0.511575D-02 0.000000D+00 21 22 23 24 25 21 0.156192D+00 22 0.000000D+00 0.129423D-02 23 0.957470D-02 0.000000D+00 0.100369D-02 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 -0.326755D-03 0.000000D+00 0.000000D+00 0.109695D-03 26 0.165839D-01 0.000000D+00 0.173781D-02 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 -0.488290D-02 0.000000D+00 -0.195358D-03 0.000000D+00 0.000000D+00 29 0.165472D-01 0.000000D+00 0.671408D-03 0.000000D+00 0.000000D+00 30 -0.526689D-02 0.000000D+00 -0.246296D-03 0.000000D+00 0.000000D+00 31 0.000000D+00 0.911621D-04 0.000000D+00 0.104115D-05 -0.136695D-04 32 -0.488268D-02 0.290512D-03 -0.193722D-03 0.000000D+00 -0.267907D-04 33 0.000000D+00 0.000000D+00 0.000000D+00 0.104109D-05 0.000000D+00 34 -0.526659D-02 0.266676D-03 -0.244401D-03 0.000000D+00 -0.421261D-04 35 0.165465D-01 -0.591766D-03 0.666658D-03 0.000000D+00 0.858646D-04 36 -0.488245D-02 0.000000D+00 -0.195341D-03 0.000000D+00 0.000000D+00 37 -0.165458D-01 0.000000D+00 -0.671351D-03 0.000000D+00 0.000000D+00 38 -0.526628D-02 0.000000D+00 -0.246269D-03 0.000000D+00 0.000000D+00 39 0.000000D+00 0.911531D-04 0.000000D+00 -0.104103D-05 -0.136683D-04 40 -0.488268D-02 -0.290512D-03 -0.193722D-03 0.000000D+00 0.267907D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 -0.104109D-05 0.000000D+00 42 -0.526659D-02 -0.266676D-03 -0.244401D-03 0.000000D+00 0.421261D-04 43 -0.165465D-01 -0.591766D-03 -0.666658D-03 0.000000D+00 0.858646D-04 26 27 28 29 30 26 0.301034D-02 27 0.000000D+00 0.109695D-03 28 -0.336490D-03 -0.267924D-04 0.590881D+00 29 0.115746D-02 0.858699D-04 -0.756423D-03 0.290420D+00 30 -0.424425D-03 -0.421290D-04 0.221738D-03 -0.761783D-03 0.288048D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 -0.337416D-03 0.000000D+00 0.103032D-02 -0.183016D-02 0.183540D-03 33 0.000000D+00 -0.136689D-04 0.120619D-02 -0.676768D-03 0.175922D-04 34 -0.425488D-03 0.000000D+00 0.183533D-03 -0.637896D-03 0.290407D-03 35 0.116014D-02 0.000000D+00 -0.183017D-02 0.295342D-02 -0.637909D-03 36 -0.336460D-03 0.267888D-04 0.158023D-03 -0.551496D-03 0.153829D-03 37 -0.115736D-02 0.858591D-04 0.551499D-03 -0.192934D-02 0.538992D-03 38 -0.424378D-03 0.421230D-04 0.153825D-03 -0.538976D-03 0.157323D-03 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 -0.337416D-03 0.000000D+00 0.103032D-02 -0.183016D-02 0.183540D-03 41 0.000000D+00 -0.136689D-04 0.120619D-02 -0.676768D-03 0.175922D-04 42 -0.425488D-03 0.000000D+00 0.183533D-03 -0.637896D-03 0.290407D-03 43 -0.116014D-02 0.000000D+00 0.183017D-02 -0.295342D-02 0.637909D-03 31 32 33 34 35 31 0.287831D+00 32 0.120620D-02 0.590881D+00 33 0.724921D-03 0.000000D+00 0.287831D+00 34 0.175887D-04 0.221716D-03 0.000000D+00 0.288048D+00 35 -0.676776D-03 -0.756358D-03 0.000000D+00 -0.761709D-03 0.290420D+00 36 0.000000D+00 0.103023D-02 -0.120609D-02 0.183521D-03 -0.183000D-02 37 0.000000D+00 0.183001D-02 -0.676719D-03 0.637844D-03 -0.295316D-02 38 0.000000D+00 0.183512D-03 -0.175860D-04 0.290375D-03 -0.637830D-03 39 0.108785D-04 0.120608D-02 -0.724860D-03 0.175902D-04 -0.676710D-03 40 -0.120620D-02 0.158024D-03 0.000000D+00 0.153828D-03 -0.551499D-03 41 -0.724921D-03 0.000000D+00 0.108786D-04 0.000000D+00 0.000000D+00 42 -0.175887D-04 0.153828D-03 0.000000D+00 0.157324D-03 -0.538986D-03 43 -0.676776D-03 0.551499D-03 0.000000D+00 0.538986D-03 -0.192934D-02 36 37 38 39 40 36 0.590881D+00 37 0.756290D-03 0.290420D+00 38 0.221692D-03 0.761630D-03 0.288048D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.287831D+00 40 0.103023D-02 0.183001D-02 0.183512D-03 -0.120608D-02 0.590881D+00 41 -0.120609D-02 -0.676719D-03 -0.175860D-04 0.724860D-03 0.000000D+00 42 0.183521D-03 0.637844D-03 0.290375D-03 -0.175902D-04 0.221716D-03 43 0.183000D-02 0.295316D-02 0.637830D-03 -0.676710D-03 0.756358D-03 41 42 43 41 0.287831D+00 42 0.000000D+00 0.288048D+00 43 0.000000D+00 0.761709D-03 0.290420D+00 SVDSVc IR=1 SVDSVc V= 4.74D+00 3.70D+00 3.46D+00 3.20D+00 3.12D+00 2.56D+00 2.33D+00 2.27D+00 2.19D+00 2.18D+00 SVDSVc V= 2.12D+00 1.99D+00 1.97D+00 1.93D+00 1.88D+00 1.79D+00 1.73D+00 1.50D+00 1.39D+00 1.14D+00 SVDSVc V= 1.09D+00 1.06D+00 9.64D-01 8.75D-01 8.42D-01 6.78D-01 5.74D-01 5.04D-01 2.05D-01 SVDSVc IR=2 SVDSVc V= 3.58D+00 2.77D+00 2.35D+00 2.23D+00 2.00D+00 1.95D+00 1.69D+00 1.69D+00 1.61D+00 9.84D-01 SVDSVc V= 9.75D-01 9.55D-01 7.68D-01 4.52D-01 TstOVc: Largest diagonal error= 2.89D-15 IB=2 I= 33. TstOVc: Largest same sym error= 3.57D-15 IB=1 I= 29 J= 1. TstOVc: Largest diff sym error= 9.02D-17 IB=2 JB=1 I= 39 J= 23. Orthogonalized basis functions: 1 2 3 4 5 1 0.800310D-01 0.179054D-05-0.230861D+00-0.274682D-02 0.143776D-05 2 0.179101D+00 0.294506D-05-0.923010D-01 0.437020D+00 0.420828D-04 3 0.000000D+00 0.174832D+00 0.000000D+00 0.918594D-05-0.956220D-01 4 0.132936D+00 0.000000D+00-0.173270D+00-0.189282D+00-0.149145D-04 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.387210D+00 0.000000D+00 0.263712D-04-0.333626D+00 7 0.202238D+00-0.185559D-05 0.182254D+00-0.194830D+00-0.187875D-04 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9-0.892795D-01 0.000000D+00 0.510093D-01-0.551124D-01-0.440796D-05 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12-0.145383D+00 0.118895D-05 0.161943D-01 0.220105D+00 0.204866D-04 13 0.000000D+00 0.173447D+00 0.523456D-05-0.365726D-04 0.381558D+00 14 0.120572D+00 0.000000D+00 0.809562D-01 0.164118D-01 0.000000D+00 15 0.333814D+00-0.100874D-05 0.155928D+00 0.259457D-01 0.000000D+00 16 0.000000D+00 0.286153D+00 0.375157D-05-0.265574D-04 0.285078D+00 17-0.729401D-01-0.106787D-05 0.374778D+00 0.134413D+00 0.839736D-05 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.386842D+00 0.000000D+00 0.130428D+00 0.345539D-01 0.174536D-05 20 0.000000D+00 0.400503D+00 0.453898D-05-0.275573D-04 0.282435D+00 21-0.104712D+00-0.176258D-05 0.475761D+00 0.116883D+00 0.565479D-05 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23-0.178033D-01 0.000000D+00 0.464409D-01 0.380521D-01 0.341698D-05 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26-0.302301D-01 0.000000D+00 0.740879D-01 0.994003D-01 0.946283D-05 27 0.000000D+00-0.665006D-01-0.103517D-05 0.863259D-05-0.890430D-01 28 0.122676D-01 0.179460D+00-0.770312D-01 0.276744D+00-0.287208D+00 29-0.136050D-01-0.559031D-01 0.769024D-01-0.207120D+00 0.132407D+00 30 0.280760D-01 0.702307D-01 0.106051D-01 0.187603D-01 0.980168D-02 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.430042D-02 0.000000D+00-0.203742D-01 0.616328D-01 0.621944D-05 33 0.000000D+00 0.274698D-01 0.000000D+00 0.335467D-05-0.397686D-01 34 0.101964D-01 0.000000D+00 0.509593D-02-0.410062D-02 0.000000D+00 35-0.491670D-02 0.000000D+00 0.216532D-01-0.478105D-01-0.477264D-05 36 0.122675D-01-0.179456D+00-0.770274D-01 0.276692D+00 0.287260D+00 37 0.136047D-01-0.559028D-01-0.768991D-01 0.207097D+00 0.132449D+00 38 0.280755D-01-0.702283D-01 0.106047D-01 0.187615D-01-0.979775D-02 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.430042D-02 0.000000D+00-0.203742D-01 0.616328D-01 0.621944D-05 41 0.000000D+00 0.274698D-01 0.000000D+00 0.335467D-05-0.397686D-01 42 0.101964D-01 0.000000D+00 0.509593D-02-0.410062D-02 0.000000D+00 43 0.491670D-02 0.000000D+00-0.216532D-01 0.478105D-01 0.477264D-05 6 7 8 9 10 1 0.422308D-01-0.952278D-02 0.378741D-05-0.293082D+00 0.123468D-04 2-0.547659D-02 0.229748D+00 0.000000D+00-0.737516D-01-0.170090D-04 3 0.250340D-05-0.194767D-05-0.100885D+00-0.440906D-04 0.551939D+00 4 0.204996D+00-0.343101D-01 0.000000D+00-0.286543D+00-0.495358D-04 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.124535D-05 0.247883D-05-0.886555D-01 0.101082D-04-0.125072D+00 7 0.408763D+00 0.872025D-01 0.656801D-05 0.108742D-01 0.357992D-05 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9-0.176152D-01 0.694069D+00 0.539339D-05-0.265029D+00-0.170080D-04 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.466483D+00-0.872067D-01 0.359810D-05 0.149864D-01 0.000000D+00 13 0.229608D-05 0.265150D-05-0.383020D+00 0.539821D-05-0.789486D-01 14-0.122030D+00-0.365759D-01-0.300255D-05 0.154962D+00 0.177890D-04 15-0.130822D+00-0.305340D-01-0.200377D-05 0.778904D-01 0.853180D-05 16-0.564097D-05-0.338670D-05 0.401628D+00 0.458784D-05-0.393458D-01 17 0.197412D-01-0.805600D-01 0.179510D-05-0.393351D+00-0.264789D-04 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19-0.297129D-01 0.116667D-01 0.000000D+00-0.222278D-01 0.000000D+00 20-0.368866D-05-0.182187D-05 0.199403D+00 0.000000D+00 0.177908D-02 21-0.572175D-01-0.920999D-01 0.000000D+00-0.125104D+00-0.114432D-04 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.208036D-02 0.363540D+00 0.234420D-05 0.202800D+00 0.221517D-04 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.118221D+00 0.179725D+00 0.000000D+00 0.633432D+00 0.583388D-04 27-0.174457D-05-0.221679D-05 0.581297D+00 0.220665D-04-0.240530D+00 28 0.129510D-01-0.674735D-01-0.633409D-01-0.182418D-01-0.258464D+00 29-0.240042D-01 0.110979D+00-0.164551D+00 0.349691D-01-0.445029D+00 30 0.374898D+00 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0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22-0.154345D+00 0.191884D-05 0.169429D+00 0.000000D+00 0.310166D-01 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.212078D+00-0.209861D-05 0.943502D+00 0.179845D-04 25 0.863223D-01 0.000000D+00 0.727479D+00 0.139424D-05 0.117721D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.269631D+00 0.420162D+00-0.642483D-02-0.233922D+00-0.425686D+00 32 0.132377D+00-0.278501D-05-0.118685D-02 0.000000D+00 0.172903D-02 33 0.100764D-05 0.717876D-01 0.000000D+00-0.142250D-01-0.100830D-05 34 0.896388D-02 0.000000D+00-0.275283D-01 0.000000D+00-0.303834D-03 35-0.631232D-01 0.106451D-05-0.727398D-02 0.000000D+00-0.607243D-01 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.269618D+00-0.420165D+00-0.642361D-02 0.233937D+00-0.425699D+00 40-0.132377D+00 0.278501D-05 0.118685D-02 0.000000D+00-0.172903D-02 41-0.100764D-05-0.717876D-01 0.000000D+00 0.142250D-01 0.100830D-05 42-0.896388D-02 0.000000D+00 0.275283D-01 0.000000D+00 0.303834D-03 43-0.631232D-01 0.106451D-05-0.727398D-02 0.000000D+00-0.607243D-01 36 37 38 39 40 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.524309D-03-0.440816D+00 0.269084D+00-0.207267D+00 0.152817D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8-0.554692D-03 0.484949D+00-0.160754D-01 0.109876D-01-0.210059D-01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.734409D+00 0.842780D-03-0.201857D-04 0.102096D-05-0.143669D-05 11-0.152678D-03 0.143907D+00 0.623104D+00-0.846823D-01-0.567732D-01 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.285052D-03-0.260373D+00-0.507795D+00-0.998652D-01 0.423440D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22-0.138846D-04 0.139966D-01 0.667304D-01 0.117230D+00-0.425353D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24-0.259447D+00-0.294544D-03 0.455255D-05 0.000000D+00 0.000000D+00 25-0.653265D-04 0.744604D-01 0.660515D+00-0.395605D-01 0.848364D-03 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31-0.528958D+00-0.480255D+00 0.118991D+00-0.344555D-01 0.359769D-01 32-0.246993D-03 0.215725D+00-0.649201D-01-0.201606D+00 0.897463D-01 33 0.628559D-01 0.718839D-04-0.169946D-05 0.000000D+00 0.000000D+00 34-0.561971D-04 0.510626D-01 0.764899D-01 0.482238D+00 0.491851D+00 35-0.398075D-04 0.359695D-01 0.621428D-01-0.464208D+00 0.406402D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.530047D+00-0.479046D+00 0.118960D+00-0.344533D-01 0.359745D-01 40 0.246993D-03-0.215725D+00 0.649201D-01 0.201606D+00-0.897463D-01 41-0.628559D-01-0.718839D-04 0.169946D-05 0.000000D+00 0.000000D+00 42 0.561971D-04-0.510626D-01-0.764899D-01-0.482238D+00-0.491851D+00 43-0.398075D-04 0.359695D-01 0.621428D-01-0.464208D+00 0.406402D+00 41 42 43 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00-0.873152D-01-0.373917D-01 6 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00-0.399877D-01 0.114044D+01 9 0.000000D+00 0.000000D+00 0.000000D+00 10-0.278804D+00 0.000000D+00 0.000000D+00 11 0.000000D+00-0.673259D+00 0.203318D-01 12 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00-0.689408D+00 0.260264D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.990251D+00-0.523639D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.273626D-01 0.000000D+00 0.000000D+00 25 0.000000D+00-0.212721D+00 0.378791D-01 26 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 31-0.316168D-01 0.693774D-02-0.195855D+00 32 0.000000D+00-0.189000D+00-0.792117D+00 33 0.709455D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.105925D+00-0.140363D+00 35 0.000000D+00 0.336207D+00 0.167602D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 39 0.316155D-01 0.693806D-02-0.195852D+00 40 0.000000D+00 0.189000D+00 0.792117D+00 41-0.709455D+00 0.000000D+00 0.000000D+00 42 0.000000D+00-0.105925D+00 0.140363D+00 43 0.000000D+00 0.336207D+00 0.167602D+00 NBasis= 43 RedAO= T NBF= 29 14 NBsUse= 43 1.00D-06 NBFU= 29 14 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 42. NRdTot= 375 NPtTot= 57928 NUsed= 60578 NTot= 60610 NSgBfM= 45 45 45 45. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 6 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 375 (NRdTot) IGWInf( 8) = 57928 (NGWTot) IGWInf( 9) = 57928 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 45 IGWInf(19) = 45 IGWInf(20) = 45 IGWInf(21) = 45 IGWInf(22) = 6 IGWInf(23) = 6 IGWInf(24) = 0 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 57 123 186 249 2 1 2 3 4 5 3 0 17214 25552 33646 41740 4 57 66 63 63 63 6 1 312 2 6 3 49834 4 63 Leave Link 302 at Fri Oct 13 10:18:34 2006, MaxMem= 65536000 cpu: 5.1 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l303.exe) DipDrv: MaxL=1. DipPsm: J= 1 NJ= 4 MaxL=1 MMat= 4 MaxMat= 4. Entering OneElI... Multipole integrals L=0 to 1 MinM= 0 MaxM= 3. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 65503743 working-precision words and 153 shell-pairs Multipole matrices IBuc= 518 IX= 1 IJ= 1: 1 2 3 4 5 1 0.114421D-04 2 0.000000D+00 0.114421D-04 3 0.681506D+00 0.224410D+00 0.114421D-04 4 0.000000D+00 0.000000D+00 0.000000D+00 0.114421D-04 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.114421D-04 6 0.129087D+00 0.229772D+01 0.189462D-05 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.189462D-05 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.189462D-05 9 0.000000D+00 0.000000D+00 -0.332651D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.576168D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.576168D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.576168D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.146337D-03 0.000000D+00 0.000000D+00 15 0.000000D+00 0.142210D-05 0.116338D-01 0.000000D+00 0.000000D+00 16 0.130502D-01 0.136161D+00 0.000000D+00 0.363648D-01 0.000000D+00 17 0.000000D+00 0.000000D+00 -0.157858D-01 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.145393D-05 0.294650D-05 0.116243D+00 0.202409D-05 0.000000D+00 20 0.930177D-01 0.661071D+00 0.138072D-05 0.128986D+00 0.000000D+00 21 -0.320913D-05 0.000000D+00 -0.256750D+00 -0.327590D-05 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.121994D-05 23 0.000000D+00 0.000000D+00 -0.367646D-01 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.210748D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 -0.215285D-01 -0.124321D-05 0.000000D+00 27 -0.531965D-01 -0.724888D-01 0.000000D+00 -0.104007D+00 0.000000D+00 28 0.269992D-01 0.958040D+00 0.701805D-01 -0.146740D-01 0.000000D+00 29 -0.627895D-01 -0.270889D+00 -0.142852D+00 0.322953D-01 0.000000D+00 30 0.222670D-01 0.199535D+00 0.550462D-01 0.107288D-01 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.221442D-01 32 0.000000D+00 0.203487D-05 0.202926D-01 0.000000D+00 0.000000D+00 33 0.129108D-01 0.407464D+00 0.000000D+00 -0.651325D-02 0.221433D-01 34 0.000000D+00 0.000000D+00 0.162366D-01 0.000000D+00 0.000000D+00 35 0.000000D+00 -0.137169D-05 -0.552001D-01 0.000000D+00 0.000000D+00 36 -0.269967D-01 -0.958026D+00 0.701751D-01 0.146725D-01 0.000000D+00 37 -0.627850D-01 -0.270898D+00 0.142843D+00 0.322924D-01 0.000000D+00 38 -0.222647D-01 -0.199529D+00 0.550411D-01 -0.107283D-01 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.221424D-01 40 0.000000D+00 0.203487D-05 0.202926D-01 0.000000D+00 0.000000D+00 41 0.129108D-01 0.407464D+00 0.000000D+00 -0.651325D-02 -0.221433D-01 42 0.000000D+00 0.000000D+00 0.162366D-01 0.000000D+00 0.000000D+00 43 0.000000D+00 0.137169D-05 0.552001D-01 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.114421D-04 7 0.000000D+00 0.114421D-04 8 0.000000D+00 0.000000D+00 0.114421D-04 9 -0.384853D+00 0.000000D+00 0.000000D+00 0.114421D-04 10 0.000000D+00 0.000000D+00 0.666585D+00 0.000000D+00 0.114421D-04 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.666585D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.666585D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.762162D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.373915D-01 0.174823D-05 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.166204D+00 0.000000D+00 -0.822080D-01 0.000000D+00 17 -0.787577D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.143721D-01 19 0.261330D+00 0.362497D-05 0.000000D+00 -0.129270D-05 0.000000D+00 20 0.143069D-05 0.733217D+00 0.000000D+00 -0.274576D+00 0.000000D+00 21 -0.133969D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 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0.000000D+00 0.000000D+00 0.000000D+00 26 -0.740882D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 -0.346128D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.629613D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.356097D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.124304D+00 -0.800530D-01 0.226203D-05 0.224470D-03 32 -0.232869D+00 -0.291577D-01 0.000000D+00 0.602062D-05 0.521363D-03 33 0.000000D+00 0.000000D+00 -0.800509D-01 0.000000D+00 0.000000D+00 34 0.214419D+00 0.663230D-01 0.000000D+00 0.166174D-04 0.143573D-02 35 0.220197D+00 0.348981D-01 0.000000D+00 -0.144845D-04 -0.122242D-02 36 -0.346103D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 -0.629574D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.356084D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.124302D+00 0.800486D-01 0.226188D-05 0.224457D-03 40 -0.232869D+00 0.291577D-01 0.000000D+00 -0.602062D-05 -0.521363D-03 41 0.000000D+00 0.000000D+00 0.800509D-01 0.000000D+00 0.000000D+00 42 0.214419D+00 -0.663230D-01 0.000000D+00 -0.166174D-04 -0.143573D-02 43 -0.220197D+00 0.348981D-01 0.000000D+00 -0.144845D-04 -0.122242D-02 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.482583D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.962240D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.449111D+00 0.000000D+00 0.000000D+00 24 0.388942D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.587959D+00 25 0.000000D+00 0.388942D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.486868D-03 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 -0.121416D-02 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.120482D-02 0.000000D+00 0.000000D+00 31 0.207935D-03 -0.206334D-03 0.000000D+00 0.576754D-02 0.112696D-01 32 0.000000D+00 -0.439648D-03 0.929919D-03 0.121338D-01 0.000000D+00 33 0.207930D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.112694D-01 34 0.000000D+00 -0.111663D-02 0.253963D-02 0.265757D-01 0.000000D+00 35 0.000000D+00 0.112852D-02 -0.214349D-02 -0.210146D-01 0.000000D+00 36 0.000000D+00 0.000000D+00 0.486843D-03 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.121411D-02 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.120474D-02 0.000000D+00 0.000000D+00 39 -0.207926D-03 -0.206321D-03 0.000000D+00 0.576730D-02 -0.112692D-01 40 0.000000D+00 0.439648D-03 0.929919D-03 -0.121338D-01 0.000000D+00 41 -0.207930D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.112694D-01 42 0.000000D+00 0.111663D-02 0.253963D-02 -0.265757D-01 0.000000D+00 43 0.000000D+00 0.112852D-02 0.214349D-02 -0.210146D-01 0.000000D+00 21 22 23 24 25 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.678917D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.587959D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.771075D-02 0.000000D+00 0.131956D-02 -0.130940D-02 29 0.000000D+00 -0.161437D-01 0.000000D+00 -0.298801D-02 0.353497D-02 30 0.000000D+00 0.160194D-01 0.000000D+00 0.353497D-02 -0.293337D-02 31 -0.111828D-01 0.000000D+00 0.198476D-03 0.000000D+00 0.000000D+00 32 -0.235237D-01 0.314170D-01 0.198293D-02 0.000000D+00 -0.286417D-02 33 0.000000D+00 0.000000D+00 0.000000D+00 0.138556D-02 0.000000D+00 34 -0.410168D-01 0.687113D-01 0.601351D-02 0.000000D+00 -0.708865D-02 35 0.415097D-01 -0.467062D-01 -0.375421D-02 0.000000D+00 0.693014D-02 36 0.000000D+00 0.771045D-02 0.000000D+00 -0.131951D-02 -0.130933D-02 37 0.000000D+00 0.161432D-01 0.000000D+00 -0.298794D-02 -0.353480D-02 38 0.000000D+00 0.160187D-01 0.000000D+00 -0.353480D-02 -0.293318D-02 39 -0.111823D-01 0.000000D+00 0.198461D-03 0.000000D+00 0.000000D+00 40 0.235237D-01 0.314170D-01 -0.198293D-02 0.000000D+00 -0.286417D-02 41 0.000000D+00 0.000000D+00 0.000000D+00 0.138556D-02 0.000000D+00 42 0.410168D-01 0.687113D-01 -0.601351D-02 0.000000D+00 -0.708865D-02 43 0.415097D-01 0.467062D-01 -0.375421D-02 0.000000D+00 -0.693014D-02 26 27 28 29 30 26 0.000000D+00 27 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.622101D-05 -0.804960D-03 0.957926D+00 0.000000D+00 0.000000D+00 32 -0.771411D-03 0.000000D+00 0.217081D-01 -0.403369D-01 0.000000D+00 33 0.000000D+00 -0.804942D-03 0.388587D-01 -0.561421D-01 0.000000D+00 34 -0.165920D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.181941D-01 35 0.208391D-02 0.000000D+00 -0.289528D-01 0.561427D-01 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.623523D-05 0.804923D-03 0.231431D-03 -0.715245D-03 0.000000D+00 40 0.771411D-03 0.000000D+00 -0.217081D-01 0.403369D-01 0.000000D+00 41 0.000000D+00 0.804942D-03 -0.388587D-01 0.561421D-01 0.000000D+00 42 0.165920D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.181941D-01 43 0.208391D-02 0.000000D+00 -0.289528D-01 0.561427D-01 0.000000D+00 31 32 33 34 35 31 0.000000D+00 32 0.502433D-01 0.457358D+01 33 0.925306D-01 0.000000D+00 0.457358D+01 34 0.000000D+00 0.000000D+00 0.000000D+00 0.457358D+01 35 -0.561431D-01 0.957926D+00 0.000000D+00 0.000000D+00 0.457358D+01 36 0.231431D-03 0.217069D-01 -0.388571D-01 0.000000D+00 -0.289512D-01 37 0.715245D-03 0.403352D-01 -0.561409D-01 0.000000D+00 -0.561403D-01 38 0.000000D+00 0.000000D+00 0.000000D+00 0.181931D-01 0.000000D+00 39 0.000000D+00 0.502405D-01 -0.925267D-01 0.000000D+00 -0.561399D-01 40 0.502433D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.105295D-03 41 0.925306D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.561431D-01 0.105295D-03 0.000000D+00 0.000000D+00 0.000000D+00 36 37 38 39 40 36 0.000000D+00 37 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 39 0.957926D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 -0.217069D-01 -0.403352D-01 0.000000D+00 0.502405D-01 -0.457358D+01 41 0.388571D-01 0.561409D-01 0.000000D+00 -0.925267D-01 0.000000D+00 42 0.000000D+00 0.000000D+00 -0.181931D-01 0.000000D+00 0.000000D+00 43 -0.289512D-01 -0.561403D-01 0.000000D+00 0.561399D-01 0.957926D+00 41 42 43 41 -0.457358D+01 42 0.000000D+00 -0.457358D+01 43 0.000000D+00 0.000000D+00 -0.457358D+01 Fermi contact integrals: 1 2 3 4 5 1 0.155352D-02 0.243037D-02 0.863617D-05 0.863508D-05 0.863391D-05 2-0.306965D-02 0.494324D-01 0.238272D-01 0.238268D-01 0.238265D-01 3 0.000000D+00 0.000000D+00 0.118099D-03 0.000000D+00-0.118075D-03 4 0.000000D+00 0.107026D-01-0.347383D-04-0.347343D-04-0.347299D-04 5 0.000000D+00 0.000000D+00 0.000000D+00 0.118087D-03 0.000000D+00 6 0.000000D+00 0.000000D+00 0.447148D-01 0.000000D+00-0.447141D-01 7 0.000000D+00 0.621015D-01-0.131526D-01-0.131523D-01-0.131520D-01 8 0.000000D+00 0.000000D+00 0.000000D+00 0.447145D-01 0.000000D+00 9 0.000000D+00-0.326385D-01-0.844796D-02 0.148774D-01-0.844754D-02 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00-0.792227D-02 0.000000D+00 12 0.000000D+00-0.565315D-01 0.123019D-01-0.116513D-02 0.123014D-01 13 0.000000D+00 0.000000D+00-0.792255D-02 0.000000D+00 0.792196D-02 14 0.000000D+00 0.118438D+02 0.000000D+00 0.000000D+00 0.000000D+00 15 0.264177D-04-0.794473D-01 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17-0.109234D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.170169D-01 0.266956D+00 0.361767D-05 0.361750D-05 0.361731D-05 20 0.000000D+00 0.000000D+00 0.171949D-04 0.000000D+00-0.171934D-04 21-0.564682D-01 0.000000D+00-0.170625D-04-0.170617D-04-0.170607D-04 22 0.000000D+00 0.000000D+00 0.000000D+00 0.171942D-04 0.000000D+00 23-0.162884D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26-0.282123D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.196107D-02 0.912575D-04 0.198071D-02 0.866012D-04 0.000000D+00 29-0.690538D-02-0.226460D-03 0.000000D+00-0.213612D-03 0.000000D+00 30 0.203118D-02 0.224717D-03 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.213614D-03 0.000000D+00 32 0.196098D-02 0.912548D-04 0.866012D-04 0.198071D-02 0.865932D-04 33 0.000000D+00 0.000000D+00 0.213612D-03 0.000000D+00-0.213594D-03 34 0.203106D-02 0.224709D-03 0.000000D+00 0.000000D+00 0.000000D+00 35-0.690508D-02-0.226454D-03-0.213614D-03 0.000000D+00-0.213592D-03 36 0.196089D-02 0.912519D-04 0.000000D+00 0.865932D-04 0.198071D-02 37 0.690476D-02 0.226448D-03 0.000000D+00 0.213594D-03 0.000000D+00 38 0.203094D-02 0.224701D-03 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.213592D-03 0.000000D+00 40 0.196098D-02 0.912548D-04 0.866012D-04 0.000000D+00 0.865932D-04 41 0.000000D+00 0.000000D+00 0.213612D-03 0.000000D+00-0.213594D-03 42 0.203106D-02 0.224709D-03 0.000000D+00 0.000000D+00 0.000000D+00 43 0.690508D-02 0.226454D-03 0.213614D-03 0.000000D+00 0.213592D-03 6 1 0.863508D-05 2 0.238268D-01 3 0.000000D+00 4-0.347343D-04 5-0.118087D-03 6 0.000000D+00 7-0.131523D-01 8-0.447145D-01 9 0.148774D-01 10 0.000000D+00 11 0.792227D-02 12-0.116513D-02 13 0.000000D+00 14 0.000000D+00 15 0.000000D+00 16 0.000000D+00 17 0.000000D+00 18 0.000000D+00 19 0.361750D-05 20 0.000000D+00 21-0.170617D-04 22-0.171942D-04 23 0.000000D+00 24 0.000000D+00 25 0.000000D+00 26 0.000000D+00 27 0.000000D+00 28 0.866012D-04 29-0.213612D-03 30 0.000000D+00 31-0.213614D-03 32 0.000000D+00 33 0.000000D+00 34 0.000000D+00 35 0.000000D+00 36 0.865932D-04 37 0.213594D-03 38 0.000000D+00 39-0.213592D-03 40 0.198071D-02 41 0.000000D+00 42 0.000000D+00 43 0.000000D+00 Leave Link 303 at Fri Oct 13 10:18:37 2006, MaxMem= 65536000 cpu: 0.5 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Harris En= 1830.26421811245 Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Fri Oct 13 10:18:43 2006, MaxMem= 65536000 cpu: 4.1 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 60577 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 1490166. IEnd= 85377 IEndB= 85377 NGot= 65536000 MDV= 64933190 LenX= 64933190 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. E= -202.356915110862 DIIS: error= 6.63D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -202.356915110862 IErMin= 1 ErrMin= 6.63D-02 ErrMax= 6.63D-02 EMaxC= 1.00D-01 BMatC= 2.88D-01 BMatP= 2.88D-01 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.019 Goal= None Shift= 0.000 GapD= 0.019 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.99D-02 MaxDP=7.90D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -202.449162615828 Delta-E= -0.092247504966 Rises=F Damp=T DIIS: error= 2.41D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -202.449162615828 IErMin= 2 ErrMin= 2.41D-02 ErrMax= 2.41D-02 EMaxC= 1.00D-01 BMatC= 5.89D-02 BMatP= 2.88D-01 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: -0.584D+00 0.158D+01 Coeff-En: 0.351D-01 0.965D+00 Coeff: -0.435D+00 0.143D+01 Gap= -0.037 Goal= None Shift= 0.000 RMSDP=2.21D-02 MaxDP=1.74D-01 DE=-9.22D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -202.567355572907 Delta-E= -0.118192957079 Rises=F Damp=F DIIS: error= 3.99D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -202.567355572907 IErMin= 2 ErrMin= 2.41D-02 ErrMax= 3.99D-02 EMaxC= 1.00D-01 BMatC= 8.54D-02 BMatP= 5.89D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.232D+00 0.844D-02 0.759D+00 Coeff: 0.232D+00 0.844D-02 0.759D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.64D-02 MaxDP=1.84D-01 DE=-1.18D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -201.881329738397 Delta-E= 0.686025834510 Rises=F Damp=F DIIS: error= 1.53D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -202.567355572907 IErMin= 2 ErrMin= 2.41D-02 ErrMax= 1.53D-01 EMaxC= 1.00D-01 BMatC= 9.77D-01 BMatP= 5.89D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.238D+00 0.432D-02 0.592D+00 0.166D+00 Coeff: 0.238D+00 0.432D-02 0.592D+00 0.166D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.37D-02 MaxDP=1.95D-01 DE= 6.86D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -202.677007781574 Delta-E= -0.795678043177 Rises=F Damp=F DIIS: error= 1.90D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -202.677007781574 IErMin= 5 ErrMin= 1.90D-02 ErrMax= 1.90D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 5.89D-02 IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 Coeff-Com: -0.427D-01 0.196D+00 0.284D+00-0.229D-01 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.248D+00 0.000D+00 0.752D+00 Coeff: -0.346D-01 0.159D+00 0.277D+00-0.186D-01 0.617D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.31D-03 MaxDP=5.23D-02 DE=-7.96D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -202.712570426649 Delta-E= -0.035562645075 Rises=F Damp=F DIIS: error= 4.32D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -202.712570426649 IErMin= 6 ErrMin= 4.32D-03 ErrMax= 4.32D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 2.69D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.32D-02 Coeff-Com: -0.404D-01 0.472D-01-0.995D-02-0.403D-02 0.128D+00 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.387D-01 0.452D-01-0.952D-02-0.385D-02 0.122D+00 0.885D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.21D-04 MaxDP=6.26D-03 DE=-3.56D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -202.713592257175 Delta-E= -0.001021830526 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -202.713592257175 IErMin= 7 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: -0.224D-01 0.262D-01-0.779D-02 0.692D-03 0.590D-02 0.185D+00 Coeff-Com: 0.812D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.223D-01 0.260D-01-0.773D-02 0.686D-03 0.585D-02 0.184D+00 Coeff: 0.813D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=4.73D-04 DE=-1.02D-03 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -202.713592257 A.U. after 7 cycles Convg = 0.4712D-04 -V/T = 2.6778 S**2 = 0.0000 KE= 1.208204257570D+02 PE=-8.422279036762D+02 EE= 3.256092228337D+02 Leave Link 502 at Fri Oct 13 10:18:54 2006, MaxMem= 65536000 cpu: 12.5 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. 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0.00000 -0.00498 0.00118 27 4D-2 0.00000 -0.00754 0.00000 0.00000 0.00000 28 3 Cl 1S 0.00000 0.07771 0.00000 0.16032 -0.02659 29 2PX 0.00000 -0.26467 0.00000 -0.32005 0.06349 30 2PY 0.00000 -0.12963 0.00000 0.14863 -0.26477 31 2PZ -0.30893 0.00000 0.02953 0.00000 0.00000 32 4 Cl 1S 0.00000 0.00000 0.07771 -0.16032 -0.02659 33 2PX -0.30892 0.02953 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 -0.12962 -0.14863 -0.26477 35 2PZ 0.00000 0.00000 -0.26468 0.32004 0.06350 36 5 Cl 1S 0.00000 -0.07772 0.00000 0.16031 -0.02659 37 2PX 0.00000 -0.26469 0.00000 0.32003 -0.06350 38 2PY 0.00000 0.12962 0.00000 0.14863 -0.26477 39 2PZ 0.30892 0.00000 0.02953 0.00000 0.00000 40 6 Cl 1S 0.00000 0.00000 -0.07771 -0.16032 -0.02659 41 2PX 0.30892 0.02953 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00001 0.12962 -0.14863 -0.26477 43 2PZ 0.00000 0.00000 -0.26468 -0.32004 -0.06350 31 32 33 34 35 (A')--V (A')--V (A')--V (A")--V (A")--V EIGENVALUES -- 0.36106 0.44407 0.45856 0.45856 1.24916 1 1 Mo 1S 0.20306 0.17613 0.00002 0.00000 0.00000 2 2S 0.48017 1.28727 0.00013 0.00000 0.00000 3 3PX 0.00000 0.00001 -0.12412 0.00000 0.00000 4 3PY 0.12899 0.10240 0.00001 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.12412 -0.07234 6 4PX 0.00001 -0.00013 1.31662 0.00000 0.00000 7 4PY 1.02809 -0.40635 -0.00005 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 1.31662 -0.35075 9 5D 0 -0.34693 0.02614 0.00000 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 -0.07258 -0.23240 12 5D+2 -0.60090 0.04528 0.00001 0.00000 0.00000 13 5D-2 0.00000 0.00000 -0.07258 0.00000 0.00000 14 2 O 1S 0.07128 0.03097 0.00000 0.00000 0.00000 15 2S -0.12433 -0.11616 -0.00001 0.00000 0.00000 16 2PX 0.00000 0.00002 -0.14372 0.00000 0.00000 17 2PY 0.16437 0.09987 0.00001 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 -0.14372 -0.94845 19 3S -0.75190 -0.15180 -0.00001 0.00000 0.00000 20 3PX 0.00000 0.00001 -0.11830 0.00000 0.00000 21 3PY 0.29807 0.08424 0.00001 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 -0.11830 1.18965 23 4D 0 0.00546 0.01034 0.00000 0.00000 0.00000 24 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 4D-1 0.00000 0.00000 0.00000 0.00669 0.04592 26 4D+2 0.00945 0.01791 0.00000 0.00000 0.00000 27 4D-2 0.00000 0.00000 0.00669 0.00000 0.00000 28 3 Cl 1S 0.04747 -0.37526 -0.52837 0.00000 0.00000 29 2PX -0.05839 0.30581 0.13132 0.00000 0.00000 30 2PY -0.13726 -0.01532 -0.11391 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 -0.25046 0.04520 32 4 Cl 1S 0.04747 -0.37531 -0.00004 -0.52832 0.10862 33 2PX 0.00000 0.00003 -0.25046 0.00000 0.00000 34 2PY -0.13726 -0.01533 0.00000 -0.11390 0.01297 35 2PZ -0.05839 0.30582 0.00003 0.13129 0.01308 36 5 Cl 1S 0.04747 -0.37535 0.52828 0.00000 0.00000 37 2PX 0.05839 -0.30584 0.13126 0.00000 0.00000 38 2PY -0.13726 -0.01534 0.11390 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.25046 0.04520 40 6 Cl 1S 0.04747 -0.37531 -0.00004 0.52832 -0.10862 41 2PX 0.00000 0.00003 -0.25046 0.00000 0.00000 42 2PY -0.13726 -0.01533 0.00000 0.11390 -0.01297 43 2PZ 0.05839 -0.30582 -0.00003 0.13129 0.01308 36 37 38 39 40 (A')--V (A')--V (A')--V (A")--V (A')--V EIGENVALUES -- 1.24916 1.26110 1.56963 2.06986 2.07038 1 1 Mo 1S 0.00000 0.28225 -0.38703 0.00000 0.00000 2 2S 0.00000 0.07700 -0.60662 0.00000 0.00000 3 3PX -0.07234 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.24113 -0.30917 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX -0.35075 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.18462 -0.37160 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 5D 0 0.00000 0.03821 0.06991 0.00000 -0.06404 10 5D+1 0.00000 0.00000 0.00000 -0.06678 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 0.00000 0.06619 0.12109 0.00000 0.03697 13 5D-2 -0.23240 0.00000 0.00000 0.00000 0.00000 14 2 O 1S 0.00000 0.02919 0.08501 0.00000 0.00000 15 2S 0.00000 -0.31969 -1.56854 0.00000 0.00000 16 2PX -0.94845 0.00001 0.00000 0.00000 0.00000 17 2PY -0.00001 -0.92752 0.19193 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00000 0.32153 2.00445 0.00000 0.00000 20 3PX 1.18965 -0.00001 0.00000 0.00000 0.00000 21 3PY 0.00001 1.14760 -0.46716 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 4D 0 0.00000 -0.03293 0.08203 0.00000 0.86745 24 4D+1 0.00000 0.00000 0.00000 1.00158 0.00000 25 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 4D+2 0.00000 -0.05704 0.14207 0.00000 -0.50082 27 4D-2 0.04592 0.00000 0.00000 0.00000 0.00000 28 3 Cl 1S 0.10862 -0.03726 0.08735 0.00000 -0.00908 29 2PX 0.01308 0.01718 -0.04372 0.00000 0.00790 30 2PY 0.01297 0.03178 0.05001 0.00000 -0.00129 31 2PZ 0.00000 0.00000 0.00000 0.00605 0.00000 32 4 Cl 1S 0.00000 -0.03726 0.08735 0.00000 0.00908 33 2PX 0.04520 0.00000 0.00000 0.00605 0.00000 34 2PY 0.00000 0.03178 0.05001 0.00000 0.00129 35 2PZ 0.00000 0.01718 -0.04372 0.00000 -0.00790 36 5 Cl 1S -0.10862 -0.03725 0.08734 0.00000 -0.00908 37 2PX 0.01308 -0.01718 0.04372 0.00000 -0.00790 38 2PY -0.01297 0.03178 0.05001 0.00000 -0.00129 39 2PZ 0.00000 0.00000 0.00000 -0.00605 0.00000 40 6 Cl 1S 0.00000 -0.03726 0.08735 0.00000 0.00908 41 2PX 0.04520 0.00000 0.00000 -0.00605 0.00000 42 2PY 0.00000 0.03178 0.05001 0.00000 0.00129 43 2PZ 0.00000 -0.01718 0.04372 0.00000 0.00790 41 42 43 (A')--V (A")--V (A')--V EIGENVALUES -- 2.08402 2.08402 2.18441 1 1 Mo 1S 0.00000 0.00000 0.30424 2 2S 0.00000 0.00000 0.17129 3 3PX 0.07461 0.00000 0.00000 4 3PY 0.00000 0.00000 0.37980 5 3PZ 0.00000 0.07461 0.00000 6 4PX 0.05819 0.00000 0.00000 7 4PY 0.00000 0.00000 0.07010 8 4PZ 0.00000 0.05819 0.00000 9 5D 0 0.00000 0.00000 -0.15037 10 5D+1 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.25484 0.00000 12 5D+2 0.00000 0.00000 -0.26045 13 5D-2 0.25484 0.00000 0.00000 14 2 O 1S 0.00000 0.00000 -0.01057 15 2S 0.00000 0.00000 0.38210 16 2PX 0.08945 0.00000 0.00000 17 2PY 0.00000 0.00000 -0.15213 18 2PZ 0.00000 0.08945 0.00000 19 3S 0.00000 0.00000 -0.62975 20 3PX -0.15707 0.00000 0.00000 21 3PY 0.00000 0.00000 0.37845 22 3PZ 0.00000 -0.15707 0.00000 23 4D 0 0.00000 0.00000 0.52241 24 4D+1 0.00000 0.00000 0.00000 25 4D-1 0.00000 1.02199 0.00000 26 4D+2 0.00000 0.00000 0.90484 27 4D-2 1.02199 0.00000 0.00000 28 3 Cl 1S -0.00213 0.00000 -0.01033 29 2PX -0.02476 0.00000 -0.00282 30 2PY -0.01533 0.00000 0.01012 31 2PZ 0.00000 -0.00201 0.00000 32 4 Cl 1S 0.00000 -0.00213 -0.01033 33 2PX -0.00201 0.00000 0.00000 34 2PY 0.00000 -0.01533 0.01012 35 2PZ 0.00000 -0.02476 -0.00282 36 5 Cl 1S 0.00214 0.00000 -0.01033 37 2PX -0.02476 0.00000 0.00282 38 2PY 0.01533 0.00000 0.01012 39 2PZ 0.00000 -0.00201 0.00000 40 6 Cl 1S 0.00000 0.00213 -0.01033 41 2PX -0.00201 0.00000 0.00000 42 2PY 0.00000 0.01533 0.01012 43 2PZ 0.00000 -0.02476 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 12.472457 0.269784 0.156507 0.156508 0.156508 0.156508 2 O 0.269784 8.192153 0.002699 0.002699 0.002699 0.002699 3 Cl 0.156507 0.002699 7.401192 -0.010090 -0.000471 -0.010090 4 Cl 0.156508 0.002699 -0.010090 7.401194 -0.010089 -0.000471 5 Cl 0.156508 0.002699 -0.000471 -0.010089 7.401196 -0.010089 6 Cl 0.156508 0.002699 -0.010090 -0.000471 -0.010089 7.401194 Mulliken atomic charges: 1 1 Mo 0.631729 2 O -0.472732 3 Cl -0.539746 4 Cl -0.539749 5 Cl -0.539753 6 Cl -0.539749 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.631729 2 O -0.472732 3 Cl -0.539746 4 Cl -0.539749 5 Cl -0.539753 6 Cl -0.539749 Sum of Mulliken charges= -2.00000 Electronic spatial extent (au): = 950.6145 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.0199 Z= 0.0000 Tot= 1.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.2004 YY= -87.7892 ZZ= -111.2004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8038 YY= 15.6075 ZZ= -7.8037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= -3.8662 ZZZ= 0.0000 XYY= 0.0000 XXY= 16.2870 XXZ= 0.0000 XZZ= 0.0000 YZZ= 16.2870 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.3279 YYYY= -342.3111 ZZZZ= -1172.3272 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -224.3917 XXZZ= -336.9482 YYZZ= -224.3916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 1.930846628283D+02 E-N=-8.422413134374D+02 KE= 1.208204257570D+02 Symmetry A' KE= 9.889581646378D+01 Symmetry A" KE= 2.192460929326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -18.86964 29.12704 2 (A')--O -2.22012 1.18159 3 (A')--O -1.28574 1.80019 4 (A")--O -1.22187 1.81996 5 (A')--O -1.22187 1.81996 6 (A')--O -0.61100 3.07038 7 (A')--O -0.41365 0.50674 8 (A")--O -0.40222 0.55049 9 (A')--O -0.40222 0.55049 10 (A')--O -0.39976 0.56715 11 (A')--O -0.09019 2.30483 12 (A")--O -0.07596 1.93092 13 (A')--O -0.07596 1.93092 14 (A')--O -0.00894 0.86448 15 (A')--O -0.00514 1.04047 16 (A")--O 0.00074 0.95014 17 (A")--O 0.01528 0.98178 18 (A')--O 0.01528 0.98178 19 (A')--O 0.02871 0.86200 20 (A")--O 0.04800 0.96928 21 (A')--O 0.04800 0.96928 22 (A')--O 0.05711 0.92704 23 (A')--O 0.06040 0.94356 24 (A")--O 0.06040 0.94356 25 (A")--O 0.07858 0.97140 26 (A")--O 0.13439 1.84477 27 (A')--V 0.24844 2.38051 28 (A")--V 0.24844 2.38051 29 (A')--V 0.29087 2.12783 30 (A')--V 0.29341 1.80468 31 (A')--V 0.36106 1.31783 32 (A')--V 0.44407 0.91910 33 (A')--V 0.45856 0.59154 34 (A")--V 0.45856 0.59154 35 (A")--V 1.24916 3.56049 36 (A')--V 1.24916 3.56049 37 (A')--V 1.26110 3.61667 38 (A')--V 1.56963 3.84382 39 (A")--V 2.06986 2.81442 40 (A')--V 2.07038 2.81632 41 (A')--V 2.08402 2.99669 42 (A")--V 2.08402 2.99669 43 (A')--V 2.18441 3.38012 Total kinetic energy from orbitals= 1.208204257570D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 13 10:18:58 2006, MaxMem= 65536000 cpu: 1.4 (Enter /usr/sweet/package/Sweet/gaussian-03/@sys/apps/gaussian-03//g03/l9999.exe) Test job not archived. 1\1\GINC-ELAINE35\SP\RB3LYP\Gen\Cl4Mo1O1(2-)\ADAMLT\13-Oct-2006\0\\#P GFINPUT IOP(6/7=3) IOP(3/33=1) #B3LYP/GEN PSEUDO=READ #SP\\Mo4OCl4 res tricted single point\\-2,1\Mo,0,0.000325,-0.000325,0.05181\O,0,0.00020 6,-0.000206,1.741504\Cl,0,1.711727,-1.711727,-0.659846\Cl,0,-1.710992, -1.711738,-0.660079\Cl,0,-1.711004,1.711004,-0.660311\Cl,0,1.711738,1. 710992,-0.660079\\Version=Su64S-G03RevC.02\State=1-A'\HF=-202.7135923\ RMSD=4.712e-05\Dipole=0.0000114,-0.0000114,0.4012594\PG=CS [SG(Cl2Mo1O 1),X(Cl2)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 45.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 13 10:19:07 2006. cclib-1.1/data/Gaussian/basicGaussian03/dvb_td.out0000664000175000017500000013112212106006177021742 0ustar noelnoel00000000000000 Entering Link 1 = C:\Gaussian\l1.exe PID= 1968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 08-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ------------------------------------------------------------------ #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2) ------------------------------------------------------------------ 1/29=7,38=1/1; 2/40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=1,27=262144000/1; 9/27=262144000,40=2,41=5,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Tue Jun 08 16:23:54 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-1.2665282314,0.,-0.6759234384 C,0,-1.1952729704,0.,0.7434426948 C,0,0.042966895,0.,1.4013577942 C,0,1.2665282314,0.,0.6759234384 C,0,1.1952729704,0.,-0.7434426948 H,0,-2.1195673318,0.,1.3354294411 H,0,0.074520287,0.,2.4995668645 H,0,2.1195673318,0.,-1.3354294411 C,0,2.5613291298,0.,1.4284632991 C,0,3.7965105345,0.,0.8980075471 H,0,3.9756208258,0.,-0.1832480927 H,0,2.4514372375,0.,2.5233689466 H,0,4.688629921,0.,1.5350627896 C,0,-2.5613291298,0.,-1.4284632991 H,0,-2.4514372375,0.,-2.5233689466 C,0,-3.7965105345,0.,-0.8980075471 H,0,-3.9756208258,0.,0.1832480927 H,0,-4.688629921,0.,-1.5350627896 C,0,-0.042966895,0.,-1.4013577942 H,0,-0.074520287,0.,-2.4995668645 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Jun 08 16:23:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266528 0.000000 -0.675923 2 6 0 -1.195273 0.000000 0.743443 3 6 0 0.042967 0.000000 1.401358 4 6 0 1.266528 0.000000 0.675923 5 6 0 1.195273 0.000000 -0.743443 6 1 0 -2.119567 0.000000 1.335429 7 1 0 0.074520 0.000000 2.499567 8 1 0 2.119567 0.000000 -1.335429 9 6 0 2.561329 0.000000 1.428463 10 6 0 3.796511 0.000000 0.898008 11 1 0 3.975621 0.000000 -0.183248 12 1 0 2.451437 0.000000 2.523369 13 1 0 4.688630 0.000000 1.535063 14 6 0 -2.561329 0.000000 -1.428463 15 1 0 -2.451437 0.000000 -2.523369 16 6 0 -3.796511 0.000000 -0.898008 17 1 0 -3.975621 0.000000 0.183248 18 1 0 -4.688630 0.000000 -1.535063 19 6 0 -0.042967 0.000000 -1.401358 20 1 0 -0.074520 0.000000 -2.499567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:23:57 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:23:59 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:24:04 2004, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l308.exe) Leave Link 308 at Tue Jun 08 16:24:07 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:24:09 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:24:12 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266579966 DIIS: error= 5.85D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266579966 IErMin= 1 ErrMin= 5.85D-09 ErrMax= 5.85D-09 EMaxC= 1.00D-01 BMatC= 1.46D-15 BMatP= 1.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=2.94D-08 OVMax= 1.83D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 1 cycles Convg = 0.1830D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473467641D+02 PE=-1.776414687066D+03 EE= 5.723597449059D+02 Leave Link 502 at Tue Jun 08 16:24:24 2004, MaxMem= 13107200 cpu: 10.0 (Enter C:\Gaussian\l801.exe) ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.25D-04 Largest core mixing into a valence orbital is 2.57D-04 Range of M.O.s used for correlation: 11 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 10 NFV= 0 NROrb= 50 NOA= 25 NOB= 25 NVA= 25 NVB= 25 Leave Link 801 at Tue Jun 08 16:24:27 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l914.exe) RHF ground state MDV= 13107200 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 5426095. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 20 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 20 dimension of matrix: 1250 Iteration 1 Dimension 20 NMult 20 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 No map to state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.352634909482229 Root 2 : 5.877868893723074 Root 3 : 6.247764498284803 Root 4 : 7.151192495980815 Root 5 : 7.422146517713027 Iteration 2 Dimension 30 NMult 30 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.176515594684786 Root 2 not converged, maximum delta is 0.151135438667990 Root 3 not converged, maximum delta is 0.050370516242722 Root 4 not converged, maximum delta is 0.101425789127385 Root 5 not converged, maximum delta is 0.047070090810568 Excitation Energies [eV] at current iteration: Root 1 : 5.336975726737655 Change is -0.015659182744574 Root 2 : 5.386556730292934 Change is -0.491312163430139 Root 3 : 6.218146987060833 Change is -0.029617511223970 Root 4 : 6.778745540967158 Change is -0.372446955013656 Root 5 : 7.417103718561672 Change is -0.005042799151355 Iteration 3 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.055591458877943 Root 2 not converged, maximum delta is 0.048695784407773 Root 3 not converged, maximum delta is 0.008986082654203 Root 4 not converged, maximum delta is 0.005970075259720 Root 5 not converged, maximum delta is 0.099490001386789 Excitation Energies [eV] at current iteration: Root 1 : 5.335183550172262 Change is -0.001792176565393 Root 2 : 5.375272138638470 Change is -0.011284591654464 Root 3 : 6.215321085628939 Change is -0.002825901431894 Root 4 : 6.773117249619529 Change is -0.005628291347630 Root 5 : 7.413859768370286 Change is -0.003243950191386 Iteration 4 Dimension 50 NMult 50 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.003721495523619 Root 2 not converged, maximum delta is 0.003137027561049 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.048561800539095 Excitation Energies [eV] at current iteration: Root 1 : 5.335066903682123 Change is -0.000116646490139 Root 2 : 5.374674880093846 Change is -0.000597258544625 Root 3 : 6.215240155155947 Change is -0.000080930472991 Root 4 : 6.773028734551503 Change is -0.000088515068025 Root 5 : 7.412406708826186 Change is -0.001453059544100 Iteration 5 Dimension 56 NMult 56 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.004042490815171 Excitation Energies [eV] at current iteration: Root 1 : 5.335064743406392 Change is -0.000002160275732 Root 2 : 5.374664120338204 Change is -0.000010759755642 Root 3 : 6.215239606991807 Change is -0.000000548164140 Root 4 : 6.773028217264780 Change is -0.000000517286724 Root 5 : 7.412305532357057 Change is -0.000101176469129 Iteration 6 Dimension 58 NMult 58 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.335064743406384 Change is -0.000000000000008 Root 2 : 5.374664120338223 Change is 0.000000000000019 Root 3 : 6.215239438739235 Change is -0.000000168252573 Root 4 : 6.773028217264755 Change is -0.000000000000025 Root 5 : 7.412297747115491 Change is -0.000007785241566 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.1090 1.1336 0.0000 0.1695 2 0.0383 -2.2703 0.0000 0.6789 3 0.0000 0.0000 0.0000 0.0000 4 -0.9489 -0.4246 0.0000 0.1793 5 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0175 -0.1468 0.0000 0.0743 2 -0.0046 0.2950 0.0000 0.2939 3 0.0000 0.0000 0.0000 0.0000 4 0.1491 0.0595 0.0000 0.0690 5 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1266 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.5196 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 1.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0019 -0.1664 0.0000 0.1122 2 -0.0002 -0.6698 0.0000 0.4467 3 0.0000 0.0000 0.0000 0.0000 4 -0.1415 -0.0253 0.0000 0.1112 5 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-BU 5.3351 eV 232.39 nm f=0.1695 26 -> 50 0.01201 28 -> 40 -0.01360 29 -> 51 0.01030 30 -> 42 -0.01252 32 -> 37 -0.05215 32 -> 39 -0.01888 33 -> 38 0.02860 34 -> 36 0.48408 34 -> 37 0.04349 34 -> 39 0.02891 35 -> 36 -0.27258 35 -> 37 0.42336 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -382.112206547 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-BU 5.3747 eV 230.68 nm f=0.6789 12 -> 48 -0.01219 15 -> 45 -0.01522 17 -> 46 0.01244 17 -> 52 0.01233 18 -> 48 0.01236 19 -> 49 -0.01067 21 -> 44 -0.01620 21 -> 59 0.01025 22 -> 48 0.01012 22 -> 51 0.01076 23 -> 45 -0.01775 23 -> 48 0.01225 23 -> 59 -0.01570 24 -> 42 0.01167 24 -> 47 -0.01085 24 -> 52 -0.01400 24 -> 58 -0.01050 26 -> 50 -0.02122 26 -> 53 -0.01287 26 -> 57 -0.01686 27 -> 43 -0.01040 27 -> 46 0.01562 27 -> 55 0.01066 28 -> 40 0.03079 29 -> 41 0.01011 29 -> 51 -0.02401 30 -> 42 0.01899 30 -> 52 0.01997 31 -> 42 0.02050 31 -> 43 -0.01630 31 -> 52 0.01932 31 -> 55 -0.01914 32 -> 36 0.01250 32 -> 37 -0.02776 32 -> 39 0.04276 33 -> 38 -0.06099 34 -> 36 0.25784 34 -> 37 -0.07050 35 -> 36 0.55373 35 -> 37 0.17991 Excited State 3: Singlet-AG 6.2152 eV 199.48 nm f=0.0000 32 -> 38 0.02522 32 -> 40 0.01371 33 -> 36 0.55641 33 -> 39 0.05184 35 -> 38 -0.43656 Excited State 4: Singlet-BU 6.7730 eV 183.06 nm f=0.1793 14 -> 41 -0.01116 14 -> 48 -0.01292 17 -> 46 -0.01866 17 -> 47 -0.01475 17 -> 49 -0.01142 18 -> 45 0.01010 19 -> 42 0.02143 19 -> 43 -0.01491 19 -> 49 -0.01406 20 -> 42 -0.01085 21 -> 48 0.01413 21 -> 50 -0.01203 22 -> 45 -0.01221 22 -> 51 0.01323 22 -> 53 -0.01609 23 -> 45 0.01235 23 -> 48 -0.02217 23 -> 51 -0.01622 23 -> 53 -0.01492 25 -> 48 -0.01032 25 -> 51 -0.02962 26 -> 44 -0.01164 26 -> 48 0.02734 26 -> 50 -0.01697 26 -> 51 0.01895 27 -> 52 -0.01170 29 -> 44 0.01109 29 -> 48 0.01311 29 -> 53 0.01671 30 -> 42 0.02611 30 -> 43 -0.01725 30 -> 49 -0.01938 30 -> 52 0.02372 30 -> 54 0.02107 30 -> 58 -0.01288 30 -> 60 0.01299 31 -> 42 -0.01339 31 -> 46 -0.01583 31 -> 47 -0.01877 31 -> 49 -0.01265 31 -> 52 -0.01492 31 -> 54 0.02059 31 -> 55 0.02133 31 -> 60 0.02128 32 -> 37 0.17515 33 -> 38 -0.02408 34 -> 36 -0.37121 34 -> 37 -0.01783 34 -> 39 0.14702 35 -> 36 0.02459 35 -> 37 0.47991 Excited State 5: Singlet-AG 7.4123 eV 167.27 nm f=0.0000 26 -> 52 0.01295 29 -> 43 -0.01051 32 -> 38 0.04990 33 -> 36 -0.12960 33 -> 37 0.55814 33 -> 39 -0.03689 34 -> 38 0.34415 34 -> 40 0.02145 35 -> 38 -0.17956 Leave Link 914 at Tue Jun 08 16:42:08 2004, MaxMem= 13107200 cpu: 1060.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849814 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849814 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002064 3 C 0.001082 4 C -0.004513 5 C 0.002064 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288159D+02 E-N=-1.776414686811D+03 KE= 3.758473467641D+02 Symmetry AG KE= 1.814054756260D+02 Symmetry BG KE= 7.823291433610D+00 Symmetry AU KE= 4.696947506164D+00 Symmetry BU KE= 1.819216321983D+02 Leave Link 601 at Tue Jun 08 16:42:09 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l9999.exe) Test job not archived. 1|1|UNPC-UNK|SP|RTD-B3LYP-FC|STO-3G|C10H10|PCUSER|08-Jun-2004|0||#P B3 LYP/STO-3G GUESS=READ GEOM=ALLCHECK TD(NSTATES=5) IOP(9/40=2)||Title C ard Required||0,1|C,0,-1.2665282314,0.,-0.6759234384|C,0,-1.1952729704 ,0.,0.7434426948|C,0,0.042966895,0.,1.4013577942|C,0,1.2665282314,0.,0 .6759234384|C,0,1.1952729704,0.,-0.7434426948|H,0,-2.1195673318,0.,1.3 354294411|H,0,0.074520287,0.,2.4995668645|H,0,2.1195673318,0.,-1.33542 94411|C,0,2.5613291298,0.,1.4284632991|C,0,3.7965105345,0.,0.898007547 1|H,0,3.9756208258,0.,-0.1832480927|H,0,2.4514372375,0.,2.5233689466|H ,0,4.688629921,0.,1.5350627896|C,0,-2.5613291298,0.,-1.4284632991|H,0, -2.4514372375,0.,-2.5233689466|C,0,-3.7965105345,0.,-0.8980075471|H,0, -3.9756208258,0.,0.1832480927|H,0,-4.688629921,0.,-1.5350627896|C,0,-0 .042966895,0.,-1.4013577942|H,0,-0.074520287,0.,-2.4995668645||Version =x86-Win32-G03RevB.04|State=1-AG|HF=-382.3082666|RMSD=1.830e-009|PG=C0 2H [SGH(C10H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 18 minutes 19.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 16:42:11 2004. cclib-1.1/data/Gaussian/basicGaussian03/dvb_un_sp.out0000664000175000017500000156717712106006177022507 0ustar noelnoel00000000000000 Entering Link 1 = C:\Gaussian\l1.exe PID= 2536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Mar-2006 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------------------- #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym --------------------------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5/1,2,3; 4/7=2/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sun Mar 19 17:42:00 2006, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sun Mar 19 17:42:04 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10(1+,2) Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sun Mar 19 17:42:08 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 34 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Sun Mar 19 17:42:11 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PRISM was handed 13041654 working-precision words and 438 shell-pairs *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 0.000000D+00 0.000000D+00 0.591382D-01 7 0.356474D-01 0.354146D+00 0.000000D+00 0.000000D+00 0.380199D+00 8 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00 10 -0.591382D-01 -0.380199D+00 0.000000D+00 0.000000D+00 -0.326920D+00 11 0.000000D+00 0.159334D-02 0.182678D-02 0.000000D+00 0.324825D-02 12 0.159334D-02 0.563300D-01 0.410201D-01 0.000000D+00 0.729390D-01 13 -0.182678D-02 -0.410201D-01 -0.951343D-02 0.000000D+00 -0.584754D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 0.000000D+00 15 -0.324825D-02 -0.729390D-01 -0.584754D-01 0.000000D+00 -0.806043D-01 16 0.000000D+00 0.298192D-03 0.698049D-03 0.000000D+00 0.418801D-03 17 0.298192D-03 0.216835D-01 0.304054D-01 0.000000D+00 0.182420D-01 18 -0.698049D-03 -0.304054D-01 -0.375395D-01 0.000000D+00 -0.274667D-01 19 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02 0.000000D+00 20 -0.418801D-03 -0.182420D-01 -0.274667D-01 0.000000D+00 -0.823732D-02 21 0.000000D+00 0.155148D-02 0.363817D-02 0.000000D+00 0.827468D-04 22 0.155148D-02 0.554696D-01 0.825281D-01 0.000000D+00 0.187703D-02 23 -0.363817D-02 -0.825281D-01 -0.112131D+00 0.000000D+00 -0.307292D-02 24 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 0.000000D+00 25 -0.827468D-04 -0.187703D-02 -0.307292D-02 0.000000D+00 0.229073D-01 26 0.503522D-02 0.922542D-01 -0.522605D-01 0.000000D+00 0.107835D+00 27 0.802831D-04 0.592140D-02 0.338088D-02 0.000000D+00 0.927832D-02 28 0.794271D-04 0.588177D-02 0.971447D-02 0.000000D+00 -0.139079D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.256747D-03 0.484464D-03 0.000000D+00 0.298907D-03 31 0.000000D+00 -0.484464D-03 -0.842994D-03 0.000000D+00 -0.571041D-03 32 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04 0.000000D+00 33 0.000000D+00 -0.298907D-03 -0.571041D-03 0.000000D+00 -0.269786D-03 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.701408D-05 0.174653D-04 0.000000D+00 0.640614D-05 36 0.000000D+00 -0.174653D-04 -0.413731D-04 0.000000D+00 -0.159851D-04 37 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 38 0.000000D+00 -0.640614D-05 -0.159851D-04 0.000000D+00 -0.365566D-05 39 0.000000D+00 0.231864D-04 0.525938D-04 0.000000D+00 0.761921D-05 40 0.000000D+00 0.819693D-04 0.127765D-03 0.000000D+00 0.121608D-03 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.295675D-01 -0.413425D-01 0.000000D+00 -0.268883D-01 43 0.295675D-01 0.317716D+00 -0.295145D+00 0.000000D+00 -0.191956D+00 44 0.413425D-01 0.295145D+00 -0.171918D+00 0.000000D+00 -0.227570D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00 0.000000D+00 46 0.268883D-01 0.191956D+00 -0.227570D+00 0.000000D+00 0.299781D-01 47 0.490723D-02 0.905674D-01 -0.586038D-01 0.000000D+00 -0.102323D+00 48 0.000000D+00 0.115899D-02 -0.277540D-02 0.000000D+00 -0.384653D-03 49 0.115899D-02 0.468872D-01 -0.704210D-01 0.000000D+00 -0.975991D-02 50 0.277540D-02 0.704210D-01 -0.966839D-01 0.000000D+00 -0.160447D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01 0.000000D+00 52 0.384653D-03 0.975991D-02 -0.160447D-01 0.000000D+00 0.168602D-01 53 0.733595D-03 0.245234D-01 -0.354729D-01 0.000000D+00 0.932078D-02 54 0.577498D-04 0.481999D-02 -0.779655D-02 0.000000D+00 -0.237876D-02 55 0.000000D+00 0.355361D-01 0.521568D-01 0.000000D+00 -0.274866D-01 56 0.355361D-01 0.353510D+00 0.335932D+00 0.000000D+00 -0.177036D+00 57 -0.521568D-01 -0.335932D+00 -0.211351D+00 0.000000D+00 0.219152D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 0.000000D+00 59 0.274866D-01 0.177036D+00 0.219152D+00 0.000000D+00 0.890042D-01 60 0.511469D-02 0.932965D-01 0.712044D-01 0.000000D+00 -0.978456D-01 6 7 8 9 10 6 0.100000D+01 7 0.248362D+00 0.100000D+01 8 0.000000D+00 0.000000D+00 0.100000D+01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 11 0.000000D+00 0.373151D-01 0.531139D-01 0.000000D+00 0.317340D-01 12 0.373151D-01 0.363558D+00 0.332310D+00 0.000000D+00 0.198545D+00 13 -0.531139D-01 -0.332310D+00 -0.185780D+00 0.000000D+00 -0.237774D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00 0.000000D+00 15 -0.317340D-01 -0.198545D+00 -0.237774D+00 0.000000D+00 0.701252D-01 16 0.000000D+00 0.155148D-02 0.363817D-02 0.000000D+00 0.827468D-04 17 0.155148D-02 0.554696D-01 0.825281D-01 0.000000D+00 0.187703D-02 18 -0.363817D-02 -0.825281D-01 -0.112131D+00 0.000000D+00 -0.307292D-02 19 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 0.000000D+00 20 -0.827468D-04 -0.187703D-02 -0.307292D-02 0.000000D+00 0.229073D-01 21 0.000000D+00 0.379395D-03 0.888261D-03 0.000000D+00 -0.492515D-03 22 0.379395D-03 0.248323D-01 0.350801D-01 0.000000D+00 -0.194509D-01 23 -0.888261D-03 -0.350801D-01 -0.438310D-01 0.000000D+00 0.295930D-01 24 0.000000D+00 0.000000D+00 0.000000D+00 0.954059D-02 0.000000D+00 25 0.492515D-03 0.194509D-01 0.295930D-01 0.000000D+00 -0.686784D-02 26 0.611774D-01 0.486379D+00 -0.403347D+00 0.000000D+00 0.230668D+00 27 0.526789D-02 0.952947D-01 0.671283D-01 0.000000D+00 0.103386D+00 28 0.109519D-04 0.173132D-02 0.273003D-02 0.000000D+00 -0.152699D-02 29 0.000000D+00 0.247945D-05 0.874641D-05 0.000000D+00 0.205280D-05 30 0.247945D-05 0.157362D-02 0.304275D-02 0.000000D+00 0.714139D-03 31 -0.874641D-05 -0.304275D-02 -0.552576D-02 0.000000D+00 -0.141994D-02 32 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03 0.000000D+00 33 -0.205280D-05 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48 0.000000D+00 -0.784892D-04 -0.834194D-02 0.956402D-02 0.000000D+00 49 0.000000D+00 -0.834194D-02 0.569588D-01 -0.158710D+00 0.000000D+00 50 0.000000D+00 -0.956402D-02 0.158710D+00 -0.289645D+00 0.000000D+00 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.900932D-01 52 0.000000D+00 0.355064D-02 -0.589209D-01 0.140978D+00 0.000000D+00 53 0.000000D+00 -0.235726D-02 -0.148896D-01 0.595517D-04 0.000000D+00 54 0.000000D+00 -0.239228D-02 -0.148136D-01 -0.529181D-03 0.000000D+00 55 0.000000D+00 0.000000D+00 -0.176406D-02 -0.297538D-02 0.000000D+00 56 -0.132036D-04 -0.176406D-02 -0.163252D-01 -0.120694D-01 0.000000D+00 57 -0.235366D-04 0.297538D-02 0.120694D-01 -0.378479D-02 0.000000D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.401247D-02 59 -0.162961D-04 0.181493D-03 0.736213D-03 0.138880D-04 0.000000D+00 60 -0.271909D-05 -0.102200D-02 -0.109972D-01 -0.872666D-02 0.000000D+00 46 47 48 49 50 46 0.147773D+01 47 -0.251938D+00 0.760032D+00 48 -0.355064D-02 -0.244243D-02 0.158911D+02 49 0.589209D-01 -0.146794D-01 -0.858900D-01 0.472250D+00 50 0.140978D+00 0.982865D-03 0.000000D+00 0.000000D+00 0.147773D+01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.377553D-01 -0.107323D-02 0.000000D+00 0.000000D+00 0.000000D+00 53 -0.613642D-04 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.547656D-01 54 -0.532172D-04 -0.109601D-01 -0.107361D-01 0.104840D+00 -0.201674D+00 55 -0.181493D-03 -0.112977D-02 0.000000D+00 -0.117221D-04 -0.375182D-04 56 -0.736213D-03 -0.116084D-01 -0.117221D-04 -0.173240D-02 -0.281994D-02 57 0.138880D-04 0.821068D-02 0.375182D-04 0.281994D-02 0.417082D-02 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 -0.401162D-02 0.433870D-02 -0.312665D-05 -0.235005D-03 -0.388734D-03 60 0.325032D-02 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.146544D-02 51 52 53 54 55 51 0.147773D+01 52 0.000000D+00 0.147773D+01 53 0.000000D+00 0.251608D+00 0.760032D+00 54 0.000000D+00 -0.159870D+00 -0.773196D-02 0.760032D+00 55 0.000000D+00 0.312665D-05 -0.676765D-05 -0.101874D-05 0.158911D+02 56 0.000000D+00 0.235005D-03 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.000000D+00 -0.388734D-03 0.988155D-03 0.397926D-03 0.000000D+00 58 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.000000D+00 -0.461400D-03 -0.341644D-03 0.314748D-04 0.000000D+00 60 0.000000D+00 0.545227D-03 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.548445D-02 0.000000D+00 -0.255810D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PRISM was handed 13045727 working-precision words and 418 shell-pairs ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 0.394717D-01 0.452662D+00 0.199557D+02 4 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 5 0.294113D-01 0.338883D+00 0.750926D-01 0.000000D+00 0.198409D+02 6 0.121037D-04 0.110712D+01 0.242418D-02 0.000000D+00 0.183764D+01 7 0.113144D+01 0.681854D+01 0.185825D+00 0.000000D+00 0.736013D+01 8 0.136781D-02 0.207770D+00 0.377245D+01 0.000000D+00 0.247953D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 0.000000D+00 10 -0.187805D+01 -0.748413D+01 -0.170590D+00 0.000000D+00 -0.653666D+01 11 0.000000D+00 0.480763D-01 0.557437D-01 0.000000D+00 0.989741D-01 12 0.492758D-01 0.107621D+01 0.782661D+00 0.000000D+00 0.140060D+01 13 -0.570579D-01 -0.793127D+00 -0.192470D+00 0.000000D+00 -0.113129D+01 14 0.000000D+00 0.000000D+00 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0.000000D+00 0.400440D+01 58 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 0.000000D+00 59 0.873838D+00 0.367599D+01 0.447536D+01 0.000000D+00 0.147917D+01 60 0.161141D+00 0.162216D+01 0.127588D+01 0.000000D+00 -0.159942D+01 6 7 8 9 10 6 0.474100D+02 7 0.760903D+01 0.189070D+02 8 0.780408D-01 0.908546D+00 0.190694D+02 9 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02 10 -0.662995D-01 -0.775356D+00 0.150108D+00 0.000000D+00 0.191385D+02 11 0.166037D-04 0.115330D+01 0.164427D+01 0.000000D+00 0.978487D+00 12 0.115691D+01 0.681260D+01 0.647833D+01 0.000000D+00 0.348706D+01 13 -0.164601D+01 -0.615496D+01 -0.370672D+01 0.000000D+00 -0.411871D+01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 0.000000D+00 15 -0.987271D+00 -0.406256D+01 -0.481521D+01 0.000000D+00 0.109535D+01 16 0.000000D+00 0.479473D-01 0.113604D+00 0.000000D+00 0.255062D-02 17 0.469378D-01 0.105816D+01 0.158764D+01 0.000000D+00 0.372672D-01 18 -0.111194D+00 -0.158072D+01 -0.216949D+01 0.000000D+00 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0.000000D+00 -0.827682D-02 0.000000D+00 0.000000D+00 0.000000D+00 59 0.584079D-01 0.000000D+00 0.592111D-01 -0.282043D-05 -0.409305D-02 60 0.313397D-02 0.000000D+00 0.495792D-02 0.000000D+00 -0.590230D-03 36 37 38 39 40 36 -0.142333D+02 37 0.000000D+00 -0.135294D+02 38 0.864493D-01 0.000000D+00 -0.138026D+02 39 -0.833849D+00 0.000000D+00 0.587172D+01 -0.118264D+02 40 0.147016D+01 0.000000D+00 -0.138909D+01 -0.227888D+00 -0.125702D+02 41 -0.405736D+01 0.000000D+00 -0.350435D+01 -0.188487D+01 -0.701508D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.000000D+00 0.000000D+00 0.000000D+00 -0.166832D-05 -0.559929D-05 44 0.128050D-05 0.000000D+00 0.000000D+00 -0.459578D-05 -0.114906D-04 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 -0.114524D-05 -0.100438D-04 47 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05 -0.135275D-05 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05 54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 55 0.467470D-05 0.000000D+00 0.312470D-05 -0.899800D-04 -0.899051D-05 56 0.620574D-02 0.000000D+00 0.395488D-02 -0.131786D-01 -0.381563D-02 57 0.103288D-01 0.000000D+00 0.720176D-02 -0.225744D-01 -0.381611D-02 58 0.000000D+00 -0.914227D-03 0.000000D+00 0.000000D+00 0.000000D+00 59 0.794201D-02 0.000000D+00 0.405879D-02 -0.906428D-02 -0.678623D-02 60 0.985304D-03 0.000000D+00 0.893753D-03 -0.434274D-02 -0.284959D-03 41 42 43 44 45 41 -0.105976D+02 42 0.000000D+00 -0.299515D+02 43 0.000000D+00 -0.730563D+01 -0.168665D+02 44 0.000000D+00 -0.348935D-01 -0.425450D+00 -0.162808D+02 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.153826D+02 46 0.000000D+00 -0.734007D-01 -0.858526D+00 -0.516302D-01 0.000000D+00 47 0.000000D+00 -0.178997D+01 -0.729421D+01 -0.117056D+01 0.000000D+00 48 0.000000D+00 -0.119053D-03 -0.119200D+01 0.185117D+01 0.000000D+00 49 0.000000D+00 -0.126703D+01 -0.638080D+01 0.597175D+01 0.000000D+00 50 0.000000D+00 -0.196938D+01 -0.647568D+01 0.424515D+01 0.000000D+00 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.342767D+01 52 0.000000D+00 0.727774D+00 0.218623D+01 -0.270459D+01 0.000000D+00 53 0.000000D+00 -0.165700D+00 -0.156263D+01 0.134867D+01 0.000000D+00 54 0.000000D+00 -0.170994D+00 -0.149872D+01 0.183098D+01 0.000000D+00 55 0.000000D+00 0.000000D+00 -0.393326D-01 -0.938765D-01 0.000000D+00 56 -0.136886D-03 -0.376144D-01 -0.873395D+00 -0.131487D+01 0.000000D+00 57 -0.260680D-03 0.897433D-01 0.130564D+01 0.179779D+01 0.000000D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.320019D+00 59 -0.189894D-03 0.540251D-02 0.183411D-01 0.367297D-01 0.000000D+00 60 -0.259877D-04 -0.336535D-01 -0.515363D+00 -0.702578D+00 0.000000D+00 46 47 48 49 50 46 -0.157840D+02 47 0.619246D+01 -0.125702D+02 48 -0.688961D+00 -0.169320D+00 -0.279947D+02 49 -0.246617D+01 -0.159724D+01 -0.681964D+01 -0.149043D+02 50 -0.315549D+01 -0.147016D+01 -0.109181D+00 -0.126358D+01 -0.142333D+02 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 -0.239854D+01 0.138909D+01 0.203934D-02 0.194540D-01 0.864493D-01 53 -0.139934D+01 -0.227888D+00 -0.169311D+01 -0.669903D+01 0.833849D+00 54 0.861826D-01 -0.701508D+00 -0.168575D+01 -0.633590D+01 0.405736D+01 55 -0.583117D-02 -0.412076D-01 0.000000D+00 -0.950633D-04 -0.339072D-03 56 -0.139154D+00 -0.579483D+00 -0.861421D-04 -0.322262D-01 -0.633566D-01 57 0.216186D+00 0.732505D+00 0.306859D-03 0.625042D-01 0.116108D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 -0.337523D+00 0.334300D+00 -0.255711D-04 -0.618857D-02 -0.129626D-01 60 0.214275D+00 -0.829766D+00 -0.164095D-03 -0.200092D-01 -0.347068D-01 51 52 53 54 55 51 -0.135294D+02 52 0.000000D+00 -0.138026D+02 53 0.000000D+00 -0.587172D+01 -0.118264D+02 54 0.000000D+00 0.350435D+01 -0.188487D+01 -0.105976D+02 55 0.000000D+00 0.280017D-04 -0.740178D-04 -0.903379D-05 -0.314102D+02 56 0.000000D+00 0.446501D-02 -0.127885D-01 -0.341579D-02 -0.766791D+01 57 0.000000D+00 -0.944986D-02 0.225793D-01 0.692981D-02 0.171634D-01 58 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.000000D+00 -0.907272D-02 -0.807043D-02 0.368876D-03 -0.105551D+00 60 0.000000D+00 0.116961D-01 -0.423604D-02 -0.388872D-02 -0.188217D+01 56 57 58 59 60 56 -0.183262D+02 57 0.202716D+00 -0.176708D+02 58 0.000000D+00 0.000000D+00 -0.167951D+02 59 -0.123077D+01 -0.397776D-01 0.000000D+00 -0.173600D+02 60 -0.780010D+01 -0.573706D-01 0.000000D+00 0.664876D+01 -0.133017D+02 SVDSVc IR=1 SVDSVc V= 2.49D+00 2.32D+00 2.27D+00 2.19D+00 2.05D+00 2.04D+00 1.91D+00 1.89D+00 1.81D+00 1.69D+00 SVDSVc V= 1.65D+00 1.52D+00 1.52D+00 1.49D+00 1.45D+00 1.42D+00 1.35D+00 1.34D+00 1.34D+00 1.25D+00 SVDSVc V= 1.22D+00 1.19D+00 1.18D+00 1.17D+00 1.09D+00 9.98D-01 9.88D-01 9.79D-01 9.68D-01 9.65D-01 SVDSVc V= 9.40D-01 9.38D-01 9.26D-01 9.26D-01 9.23D-01 8.41D-01 7.73D-01 7.59D-01 6.76D-01 5.98D-01 SVDSVc V= 4.28D-01 4.05D-01 4.04D-01 3.60D-01 3.53D-01 3.42D-01 3.21D-01 3.21D-01 3.14D-01 2.99D-01 SVDSVc V= 2.98D-01 2.91D-01 2.83D-01 2.62D-01 2.49D-01 2.24D-01 2.16D-01 1.95D-01 1.93D-01 1.81D-01 TstOVc: Largest diagonal error= 5.77D-15 IB=1 I= 2. TstOVc: Largest same sym error= 4.35D-15 IB=1 I= 24 J= 18. Orthogonalized basis functions: 1 2 3 4 5 1-0.542703D-01 0.491847D-01-0.119152D-01 0.190222D-01-0.698876D-01 2-0.211628D+00 0.174435D+00-0.458504D-01 0.599347D-01-0.192385D+00 3-0.932934D-01-0.742573D-01 0.134274D+00 0.730603D-01-0.274225D-04 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5-0.565106D-01-0.183361D-01 0.505344D-01-0.149683D+00-0.264273D-01 6-0.545309D-01 0.285415D-01 0.786279D-02-0.614620D-01-0.584324D-01 7-0.210546D+00 0.980912D-01 0.208137D-01-0.190573D+00-0.163709D+00 8-0.988184D-01-0.577121D-01 0.935870D-01-0.133719D-01 0.471102D-01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.573779D-01-0.541535D-01 0.116881D-01-0.939684D-01 0.544221D-01 11-0.544828D-01-0.146184D-01 0.172588D-01-0.786487D-01 0.156957D-01 12-0.210473D+00-0.511299D-01 0.482088D-01-0.244806D+00 0.433680D-01 13-0.401831D-02-0.812326D-01-0.313519D-01 0.317889D-01 0.139153D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.114606D+00-0.149607D-01-0.598846D-01-0.417081D-01 0.542636D-02 16-0.542703D-01-0.491847D-01-0.119152D-01-0.190222D-01 0.698876D-01 17-0.211628D+00-0.174435D+00-0.458504D-01-0.599347D-01 0.192385D+00 18 0.932934D-01-0.742573D-01-0.134274D+00 0.730603D-01-0.274225D-04 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.565106D-01-0.183361D-01-0.505344D-01-0.149683D+00-0.264273D-01 21-0.545309D-01-0.285415D-01 0.786279D-02 0.614620D-01 0.584324D-01 22-0.210546D+00-0.980912D-01 0.208137D-01 0.190573D+00 0.163709D+00 23 0.988184D-01-0.577121D-01-0.935870D-01-0.133719D-01 0.471102D-01 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25-0.573779D-01-0.541535D-01-0.116881D-01-0.939684D-01 0.544221D-01 26-0.741289D-01 0.808681D-01-0.364409D-01-0.143950D+00-0.106700D+00 27-0.730566D-01-0.417428D-01-0.508522D-02-0.180633D+00 0.277396D-01 28-0.741289D-01-0.808681D-01-0.364409D-01 0.143950D+00 0.106700D+00 29-0.152468D-01-0.672684D-01-0.717978D-01-0.145611D-01-0.161937D-01 30-0.662662D-01-0.232259D+00-0.234589D+00-0.453096D-01-0.429471D-01 31 0.320608D-01-0.145700D-01-0.684109D-01 0.732037D-01-0.185437D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.249169D-01 0.459638D-01 0.302497D-01-0.622083D-01-0.567919D-01 34-0.781329D-02-0.553608D-01-0.710858D-01 0.178388D-01-0.753084D-01 35-0.319426D-01-0.190581D+00-0.233210D+00 0.492645D-01-0.204009D+00 36 0.202294D-01 0.744462D-01 0.712759D-01 0.326957D-02-0.320252D-01 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.722967D-02-0.682216D-02-0.217549D-01-0.343346D-01-0.670426D-01 39-0.248745D-01-0.112904D+00-0.130450D+00 0.580617D-01-0.922860D-01 40-0.329950D-01-0.122053D+00-0.126642D+00-0.744985D-01-0.424666D-01 41-0.100472D-01-0.921489D-01-0.125340D+00 0.211131D-01-0.169715D+00 42-0.152468D-01 0.672684D-01-0.717978D-01 0.145611D-01 0.161937D-01 43-0.662662D-01 0.232259D+00-0.234589D+00 0.453096D-01 0.429471D-01 44-0.320608D-01-0.145700D-01 0.684109D-01 0.732037D-01-0.185437D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46-0.249169D-01 0.459638D-01-0.302497D-01-0.622083D-01-0.567919D-01 47-0.329950D-01 0.122053D+00-0.126642D+00 0.744985D-01 0.424666D-01 48-0.781329D-02 0.553608D-01-0.710858D-01-0.178388D-01 0.753084D-01 49-0.319426D-01 0.190581D+00-0.233210D+00-0.492645D-01 0.204009D+00 50-0.202294D-01 0.744462D-01-0.712759D-01 0.326957D-02-0.320252D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52-0.722967D-02-0.682216D-02 0.217549D-01-0.343346D-01-0.670426D-01 53-0.248745D-01 0.112904D+00-0.130450D+00-0.580617D-01 0.922860D-01 54-0.100472D-01 0.921489D-01-0.125340D+00-0.211131D-01 0.169715D+00 55-0.544828D-01 0.146184D-01 0.172588D-01 0.786487D-01-0.156957D-01 56-0.210473D+00 0.511299D-01 0.482088D-01 0.244806D+00-0.433680D-01 57 0.401831D-02-0.812326D-01 0.313519D-01 0.317889D-01 0.139153D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59-0.114606D+00-0.149607D-01 0.598846D-01-0.417081D-01 0.542636D-02 60-0.730566D-01 0.417428D-01-0.508522D-02 0.180633D+00-0.277396D-01 6 7 8 9 10 1 0.221035D-01-0.727068D-01 0.638217D-02-0.193541D-01 0.318133D-01 2 0.608970D-01-0.161465D+00 0.269624D-01-0.389750D-01 0.536502D-01 3 0.370610D-01 0.895483D-01-0.173714D+00-0.294435D-01 0.330810D-01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5-0.214141D+00-0.407053D-01-0.323124D-01-0.837567D-01-0.118330D+00 6-0.551324D-01 0.179465D-01 0.410776D-01 0.129964D-01-0.589276D-01 7-0.133880D+00 0.425182D-01 0.105875D+00 0.318790D-01-0.104178D+00 8 0.643783D-01 0.537373D-01-0.188643D+00 0.927611D-01 0.170472D-01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.178666D-01 0.233321D+00 0.108505D+00 0.130978D+00-0.187137D-01 11 0.400916D-01 0.633126D-01 0.381483D-02 0.559127D-01 0.397135D-01 12 0.103009D+00 0.144853D+00 0.231533D-01 0.124687D+00 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0.000000D+00 0.000000D+00 0.000000D+00 25 0.485291D+00 0.339747D+00-0.389724D+00 0.485459D+00-0.320398D+00 26 0.143504D+00-0.520965D+00 0.714779D-01 0.185923D+00 0.349556D+00 27 0.216844D-01 0.375902D+00 0.121345D+00 0.468411D+00 0.213415D-02 28 0.143504D+00 0.520965D+00 0.714779D-01-0.185923D+00-0.349556D+00 29-0.448572D-01 0.686337D-01-0.118745D+00 0.838848D-02 0.761852D-01 30 0.218499D+00-0.294458D+00 0.531064D+00-0.455767D-01-0.354430D+00 31 0.929551D-01 0.363895D+00-0.241418D+00-0.127133D+00 0.379292D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33-0.158579D+00 0.122011D+00 0.322708D+00-0.183202D+00-0.453009D-01 34-0.100610D+00 0.532464D-01-0.921299D-01-0.398179D-01 0.625458D-01 35 0.406916D+00-0.245526D+00 0.427257D+00 0.179106D+00-0.327593D+00 36 0.432879D+00-0.872659D-01 0.159552D+00 0.193246D-01-0.589828D-01 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38-0.121168D+00-0.214447D+00-0.196046D+00 0.109288D+00-0.183979D-01 39-0.393609D+00-0.691316D-01-0.372592D+00-0.497612D-02 0.177316D+00 40 0.212543D-01 0.841966D-01-0.514534D+00 0.975189D-01 0.225556D+00 41-0.410089D+00 0.269345D+00-0.201772D+00-0.138547D+00 0.170480D+00 42-0.448572D-01-0.686337D-01-0.118745D+00-0.838848D-02-0.761852D-01 43 0.218499D+00 0.294458D+00 0.531064D+00 0.455767D-01 0.354430D+00 44-0.929551D-01 0.363895D+00 0.241418D+00-0.127133D+00 0.379292D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.158579D+00 0.122011D+00-0.322708D+00-0.183202D+00-0.453009D-01 47 0.212543D-01-0.841966D-01-0.514534D+00-0.975189D-01-0.225556D+00 48-0.100610D+00-0.532464D-01-0.921299D-01 0.398179D-01-0.625458D-01 49 0.406916D+00 0.245526D+00 0.427257D+00-0.179106D+00 0.327593D+00 50-0.432879D+00-0.872659D-01-0.159552D+00 0.193246D-01-0.589828D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.121168D+00-0.214447D+00 0.196046D+00 0.109288D+00-0.183979D-01 53-0.393609D+00 0.691316D-01-0.372592D+00 0.497612D-02-0.177316D+00 54-0.410089D+00-0.269345D+00-0.201772D+00 0.138547D+00-0.170480D+00 55 0.276235D-01-0.288325D-01 0.476284D-01-0.146538D+00-0.610026D-02 56-0.115440D+00 0.933568D-01-0.207559D+00 0.714209D+00 0.282557D-01 57 0.509861D+00 0.146259D+00-0.321933D+00 0.282402D-01-0.613544D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59-0.437709D-01-0.444736D+00-0.163212D-01-0.236567D+00-0.149632D-01 60 0.216844D-01-0.375902D+00 0.121345D+00-0.468411D+00-0.213415D-02 56 57 58 59 60 1-0.186395D+00-0.798180D-01-0.925726D-02 0.690225D-01-0.155399D+00 2 0.926633D+00 0.396923D+00 0.330659D-01-0.346182D+00 0.845307D+00 3 0.126055D+00 0.191487D+00-0.249951D+00 0.154429D+00 0.274809D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.145727D+00-0.299955D+00-0.222823D-01-0.758537D-01 0.183191D+00 6 0.156054D+00-0.134493D+00-0.257082D-01-0.578735D-01 0.156936D+00 7-0.778730D+00 0.686470D+00 0.139649D+00 0.316157D+00-0.868539D+00 8 0.434526D-02 0.271809D+00 0.148074D+00-0.757662D-02-0.304424D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.228922D+00 0.248806D+00 0.545039D-01-0.744102D-01 0.160097D+00 11 0.364845D-01 0.204681D+00 0.454383D-01 0.101993D-01-0.154100D+00 12-0.186577D+00-0.104321D+01-0.263605D+00-0.630314D-01 0.850446D+00 13-0.430898D+00 0.102318D+00 0.539151D-01 0.107843D+00-0.108837D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.155547D-01 0.154814D+00 0.911111D-01 0.384110D-01-0.343816D+00 16-0.186395D+00-0.798180D-01 0.925726D-02 0.690225D-01 0.155399D+00 17 0.926633D+00 0.396923D+00-0.330659D-01-0.346182D+00-0.845307D+00 18-0.126055D+00-0.191487D+00-0.249951D+00-0.154429D+00 0.274809D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20-0.145727D+00 0.299955D+00-0.222823D-01 0.758537D-01 0.183191D+00 21 0.156054D+00-0.134493D+00 0.257082D-01-0.578735D-01-0.156936D+00 22-0.778730D+00 0.686470D+00-0.139649D+00 0.316157D+00 0.868539D+00 23-0.434526D-02-0.271809D+00 0.148074D+00 0.757662D-02-0.304424D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25-0.228922D+00-0.248806D+00 0.545039D-01 0.744102D-01 0.160097D+00 26 0.247845D+00-0.215244D+00 0.123471D-01-0.110694D+00 0.137292D+00 27 0.628953D-01 0.322019D+00 0.632562D-01 0.204570D-01-0.125155D+00 28 0.247845D+00-0.215244D+00-0.123471D-01-0.110694D+00-0.137292D+00 29-0.908621D-02 0.471691D-01-0.167852D+00-0.170364D+00-0.484621D-01 30 0.747613D-01-0.236027D+00 0.930605D+00 0.938038D+00 0.248255D+00 31 0.364902D+00 0.112921D+00 0.450026D+00 0.407385D+00-0.206317D-02 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.814458D-01-0.295566D-01-0.154486D+00-0.181938D+00-0.774841D-01 34 0.685322D-01-0.626777D-02 0.168028D+00 0.163410D+00 0.297936D-01 35-0.362845D+00 0.147268D-01-0.934179D+00-0.912598D+00-0.167351D+00 36 0.107124D+00-0.542146D-01 0.430855D+00 0.421942D+00 0.827052D-01 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38-0.138852D+00 0.103530D-01-0.171415D+00-0.151217D+00-0.241199D-02 39 0.335597D-01 0.330083D-01 0.196237D+00 0.207820D+00 0.593642D-01 40-0.347922D-01 0.982554D-01-0.222617D+00-0.213834D+00-0.430866D-01 41 0.143876D+00 0.110571D-01 0.213403D+00 0.201336D+00 0.259636D-01 42-0.908621D-02 0.471691D-01 0.167852D+00-0.170364D+00 0.484621D-01 43 0.747613D-01-0.236027D+00-0.930605D+00 0.938038D+00-0.248255D+00 44-0.364902D+00-0.112921D+00 0.450026D+00-0.407385D+00-0.206317D-02 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46-0.814458D-01 0.295566D-01-0.154486D+00 0.181938D+00-0.774841D-01 47-0.347922D-01 0.982554D-01 0.222617D+00-0.213834D+00 0.430866D-01 48 0.685322D-01-0.626777D-02-0.168028D+00 0.163410D+00-0.297936D-01 49-0.362845D+00 0.147268D-01 0.934179D+00-0.912598D+00 0.167351D+00 50-0.107124D+00 0.542146D-01 0.430855D+00-0.421942D+00 0.827052D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.138852D+00-0.103530D-01-0.171415D+00 0.151217D+00-0.241199D-02 53 0.335597D-01 0.330083D-01-0.196237D+00 0.207820D+00-0.593642D-01 54 0.143876D+00 0.110571D-01-0.213403D+00 0.201336D+00-0.259636D-01 55 0.364845D-01 0.204681D+00-0.454383D-01 0.101993D-01 0.154100D+00 56-0.186577D+00-0.104321D+01 0.263605D+00-0.630314D-01-0.850446D+00 57 0.430898D+00-0.102318D+00 0.539151D-01-0.107843D+00-0.108837D-01 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59-0.155547D-01-0.154814D+00 0.911111D-01-0.384110D-01-0.343816D+00 60 0.628953D-01 0.322019D+00-0.632562D-01 0.204570D-01 0.125155D+00 NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 20 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 1258 (NRdTot) IGWInf( 8) = 160096 (NGWTot) IGWInf( 9) = 160096 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 59 IGWInf(19) = 59 IGWInf(20) = 59 IGWInf(21) = 59 IGWInf(22) = 20 IGWInf(23) = 20 IGWInf(24) = 0 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 62 124 186 248 2 1 2 3 4 5 3 0 7900 15800 23554 31454 4 62 62 62 62 62 6 7 8 9 10 1 310 373 436 499 561 2 6 7 8 9 10 3 39354 47376 55398 63420 71320 4 63 63 63 62 63 11 12 13 14 15 1 624 688 752 816 878 2 11 12 13 14 15 3 79366 87534 95702 103870 111770 4 64 64 64 62 64 16 17 18 19 20 1 942 1005 1069 1133 1195 2 16 17 18 19 20 3 119938 127984 136152 144320 152074 4 63 64 64 62 63 Leave Link 302 at Sun Mar 19 17:42:17 2006, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 2 3 4 5 1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02 3 0.000000D+00 0.000000D+00 0.161841D-02 0.570793D-03 0.321923D-02 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.565398D-01 0.287775D-02 0.342452D-03 0.732185D-04 6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03 8 0.000000D+00 0.000000D+00 0.508217D-01 0.321923D-02 0.734892D-03 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10-0.565398D-01 0.000000D+00 0.303644D-01 0.732185D-04-0.407476D-03 11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02 13-0.161841D-02-0.508217D-01 0.000000D+00 0.498628D-01 0.183461D-02 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15-0.287775D-02-0.303644D-01 0.000000D+00-0.262777D-01-0.303873D-02 16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01 18-0.570793D-03-0.321923D-02-0.498628D-01 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20-0.342452D-03-0.732185D-04 0.262777D-01 0.000000D+00-0.565398D-01 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00 23-0.321923D-02-0.734892D-03-0.183461D-02 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25-0.732185D-04 0.407476D-03 0.303873D-02 0.565398D-01 0.000000D+00 26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05 27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04 28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03 31 0.000000D+00-0.563123D-05-0.263601D-02-0.394603D-01-0.108768D-02 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00-0.132166D-05-0.160792D-03-0.256642D-01-0.193866D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04 36 0.000000D+00 0.000000D+00-0.691042D-05-0.242257D-02-0.221968D-03 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00-0.335754D-03-0.156158D-03 39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03 40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05 44 0.394603D-01 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0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03 44-0.639566D-01-0.627617D-02-0.935254D-02 0.263601D-02 0.121371D-02 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.237438D-01 0.646719D-02-0.940541D-03 0.160792D-03-0.452057D-03 47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02 48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00 50 0.000000D+00-0.271158D-01-0.998507D-01 0.691042D-05 0.133843D-05 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.124577D+00-0.791528D-01 0.000000D+00 0.000000D+00 53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00 54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01 57-0.691042D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.271451D-02 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.126612D+00 60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00 Leave Link 303 at Sun Mar 19 17:42:19 2006, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.043519855476 of initial guess= 0.7500 Leave Link 401 at Sun Mar 19 17:42:27 2006, MaxMem= 13107200 cpu: 6.0 (Enter C:\Gaussian\l502.exe) Warning! Cutoffs for single-point calculations used. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 165797 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 4057604. IEnd= 195230 IEndB= 195230 NGot= 13107200 MDV= 9581527 LenX= 9581527 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.040917807880 DIIS: error= 1.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.040917807880 IErMin= 1 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.87D-03 MaxDP=7.67D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -382.054173618531 Delta-E= -0.013255810650 Rises=F Damp=T DIIS: error= 9.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.054173618531 IErMin= 2 ErrMin= 9.13D-03 ErrMax= 9.13D-03 EMaxC= 1.00D-01 BMatC= 4.12D-02 BMatP= 1.15D-01 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.13D-02 Coeff-Com: -0.127D+01 0.227D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.197 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.03D-03 MaxDP=3.63D-02 DE=-1.33D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -382.078386880289 Delta-E= -0.024213261758 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.078386880289 IErMin= 3 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 7.30D-03 BMatP= 4.12D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.712D+00 0.120D+01 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.660D+00 0.111D+01 0.551D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=2.82D-02 DE=-2.42D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -382.080868115622 Delta-E= -0.002481235333 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.080868115622 IErMin= 4 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 8.12D-04 BMatP= 7.30D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: -0.113D+00 0.188D+00 0.258D+00 0.667D+00 Coeff-En: 0.000D+00 0.000D+00 0.304D-01 0.970D+00 Coeff: -0.109D+00 0.182D+00 0.250D+00 0.677D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=1.61D-02 DE=-2.48D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -382.081227747249 Delta-E= -0.000359631627 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.081227747249 IErMin= 5 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 8.12D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.595D-01-0.101D+00 0.456D-01 0.384D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.585D-01-0.995D-01 0.448D-01 0.378D+00 0.618D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=5.89D-03 DE=-3.60D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -382.081333089907 Delta-E= -0.000105342659 Rises=F Damp=F DIIS: error= 5.58D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.081333089907 IErMin= 6 ErrMin= 5.58D-04 ErrMax= 5.58D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03 Coeff-Com: 0.137D-01-0.234D-01-0.104D+00-0.322D+00-0.246D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D-01-0.232D-01-0.104D+00-0.321D+00-0.245D+00 0.168D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=8.30D-03 DE=-1.05D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -382.081386015013 Delta-E= -0.000052925106 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.081386015013 IErMin= 7 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.275D-02 0.468D-02-0.722D-01-0.267D+00-0.277D+00 0.107D+01 Coeff-Com: 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.274D-02 0.467D-02-0.720D-01-0.267D+00-0.277D+00 0.107D+01 Coeff: 0.543D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=1.94D-03 DE=-5.29D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -382.081392622593 Delta-E= -0.000006607580 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.081392622593 IErMin= 8 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.307D-02 0.694D-02 0.182D-01-0.361D-02-0.825D-01 Coeff-Com: 0.297D-02 0.106D+01 Coeff: -0.175D-02 0.307D-02 0.694D-02 0.182D-01-0.361D-02-0.825D-01 Coeff: 0.297D-02 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=3.34D-04 DE=-6.61D-06 OVMax= 0.00D+00 SCF Done: E(UB+HF-LYP) = -382.081392623 A.U. after 8 cycles Convg = 0.1777D-04 -V/T = 2.0192 S**2 = 0.7777 KE= 3.748927275231D+02 PE=-1.761452557303D+03 EE= 5.585791082702D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7777, after 0.7504 Leave Link 502 at Sun Mar 19 17:45:28 2006, MaxMem= 13107200 cpu: 176.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.25359 -10.25354 -10.21936 -10.21932 -10.21781 Alpha occ. eigenvalues -- -10.21780 -10.21779 -10.21770 -10.21538 -10.21538 Alpha occ. eigenvalues -- -1.02080 -0.96194 -0.92167 -0.89901 -0.87688 Alpha occ. eigenvalues -- -0.78726 -0.75961 -0.72275 -0.70381 -0.65032 Alpha occ. eigenvalues -- -0.63511 -0.60375 -0.59605 -0.58792 -0.56835 Alpha occ. eigenvalues -- -0.55243 -0.53736 -0.53366 -0.50120 -0.49297 Alpha occ. eigenvalues -- -0.48269 -0.47369 -0.41796 -0.39417 -0.36976 Alpha virt. eigenvalues -- -0.17751 -0.11124 -0.09445 -0.02963 0.06019 Alpha virt. eigenvalues -- 0.13949 0.14908 0.17923 0.19662 0.21542 Alpha virt. eigenvalues -- 0.22102 0.23990 0.24157 0.26213 0.28528 Alpha virt. eigenvalues -- 0.32050 0.34375 0.37961 0.39898 0.42556 Alpha virt. eigenvalues -- 0.43815 0.47767 0.50597 0.56819 0.58202 Beta occ. eigenvalues -- -10.25059 -10.25055 -10.21906 -10.21902 -10.21863 Beta occ. eigenvalues -- -10.21863 -10.21759 -10.21749 -10.21093 -10.21093 Beta occ. eigenvalues -- -1.01474 -0.95448 -0.91381 -0.89739 -0.86468 Beta occ. eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70069 -0.64812 Beta occ. eigenvalues -- -0.63304 -0.60100 -0.59326 -0.58503 -0.56763 Beta occ. eigenvalues -- -0.54949 -0.53541 -0.51735 -0.49959 -0.49147 Beta occ. eigenvalues -- -0.48111 -0.45083 -0.39103 -0.38884 Beta virt. eigenvalues -- -0.30053 -0.14705 -0.10317 -0.07374 -0.00823 Beta virt. eigenvalues -- 0.07640 0.14193 0.15097 0.18110 0.19811 Beta virt. eigenvalues -- 0.22105 0.22637 0.24294 0.24659 0.26928 Beta virt. eigenvalues -- 0.29046 0.32424 0.34722 0.38108 0.40112 Beta virt. eigenvalues -- 0.42989 0.44071 0.48145 0.51138 0.57192 Beta virt. eigenvalues -- 0.58519 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -10.25359 -10.25354 -10.21936 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0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00168 -0.00317 -0.00147 -0.00015 -0.00015 21 5 C 1S -0.04533 -0.06931 0.16393 0.00280 0.00375 22 2S -0.00006 0.00028 0.00126 0.00010 0.00006 23 2PX -0.00092 -0.00167 0.00345 -0.00010 -0.00005 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00067 -0.00107 0.00209 -0.00005 -0.00003 26 6 H 1S 0.00024 -0.00041 -0.00150 -0.00007 0.00006 27 7 H 1S 0.00179 -0.00294 -0.00589 -0.00002 -0.00005 28 8 H 1S 0.00024 0.00041 -0.00150 0.00007 0.00006 29 9 C 1S 0.66747 0.61093 0.20406 0.05889 0.05899 30 2S 0.02985 0.02745 0.00929 -0.00477 -0.00477 31 2PX 0.00148 0.00135 0.00052 -0.00424 -0.00424 32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PZ -0.00059 -0.00055 -0.00015 0.00161 0.00161 34 10 C 1S -0.05409 -0.05121 -0.02188 0.69811 0.69806 35 2S -0.00932 -0.00865 -0.00316 0.03031 0.03031 36 2PX 0.00421 0.00390 0.00138 -0.00106 -0.00106 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ -0.00153 -0.00139 -0.00043 0.00041 0.00041 39 11 H 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0.00000 59 2PZ 0.00010 0.00000 0.00008 0.00000 0.00000 60 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 36 37 38 39 40 36 2PX 0.63445 37 2PY 0.00000 0.66314 38 2PZ 0.00000 0.00000 0.68218 39 11 H 1S 0.00931 0.00000 0.24568 0.53847 40 12 H 1S -0.00645 0.00000 -0.01031 0.00196 0.54484 41 13 H 1S 0.14903 0.00000 0.10242 -0.02115 -0.00499 42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 13 H 1S 0.51947 42 14 C 1S 0.00000 2.06763 43 2S 0.00000 -0.05165 0.84096 44 2PX 0.00000 0.00000 0.00000 0.58483 45 2PY 0.00000 0.00000 0.00000 0.00000 0.73198 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 -0.00679 0.14080 0.00575 0.00000 48 16 C 1S 0.00000 0.00000 -0.00301 -0.00737 0.00000 49 2S 0.00000 -0.00303 0.03017 0.09727 0.00000 50 2PX 0.00000 -0.00785 0.10941 0.10080 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.15323 52 2PZ 0.00000 -0.00096 0.01224 0.02920 0.00000 53 17 H 1S 0.00000 0.00012 -0.00695 -0.00740 0.00000 54 18 H 1S 0.00000 0.00017 -0.01003 -0.01290 0.00000 55 19 C 1S 0.00000 0.00000 0.00003 0.00007 0.00000 56 2S 0.00000 0.00003 -0.00384 -0.00701 0.00000 57 2PX 0.00000 0.00007 -0.00732 -0.00927 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00007 59 2PZ 0.00000 0.00000 -0.00013 0.00005 0.00000 60 20 H 1S 0.00000 0.00002 -0.00179 -0.00220 0.00000 46 47 48 49 50 46 2PZ 0.65140 47 15 H 1S 0.24789 0.54484 48 16 C 1S -0.00121 0.00017 2.06945 49 2S 0.01819 -0.01034 -0.05326 0.86201 50 2PX 0.03292 -0.00645 0.00000 0.00000 0.63445 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ -0.00601 -0.01031 0.00000 0.00000 0.00000 53 17 H 1S -0.00934 0.00196 -0.00674 0.13554 0.00931 54 18 H 1S -0.00025 -0.00499 -0.00688 0.14213 0.14903 55 19 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 56 2S 0.00007 -0.00184 0.00000 0.00007 0.00020 57 2PX -0.00019 -0.00205 0.00000 0.00017 0.00035 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00034 0.00009 0.00000 0.00000 0.00001 60 20 H 1S 0.00023 0.00094 0.00000 0.00001 0.00002 51 52 53 54 55 51 2PY 0.66314 52 2PZ 0.00000 0.68218 53 17 H 1S 0.00000 0.24568 0.53847 54 18 H 1S 0.00000 0.10242 -0.02115 0.51947 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 2.06752 56 2S 0.00000 0.00000 0.00000 0.00000 -0.05174 57 2PX 0.00000 0.00001 0.00001 -0.00001 0.00000 58 2PY -0.00007 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00698 56 57 58 59 60 56 2S 0.84351 57 2PX 0.00000 0.58538 58 2PY 0.00000 0.00000 0.73525 59 2PZ 0.00000 0.00000 0.00000 0.65786 60 20 H 1S 0.14551 0.00012 0.00000 0.25034 0.53599 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99082 0.99543 0.99540 0.00003 2 2S 1.16307 0.58834 0.57474 0.01360 3 2PX 0.95779 0.48198 0.47581 0.00618 4 2PY 0.87549 0.53224 0.34325 0.18899 5 2PZ 0.95708 0.48088 0.47620 0.00469 6 2 C 1S 1.99084 0.99542 0.99543 -0.00001 7 2S 1.16545 0.58244 0.58300 -0.00056 8 2PX 1.00429 0.50235 0.50194 0.00040 9 2PY 0.93570 0.48322 0.45248 0.03073 10 2PZ 0.94478 0.46989 0.47489 -0.00500 11 3 C 1S 1.99087 0.99543 0.99544 -0.00001 12 2S 1.16784 0.58339 0.58446 -0.00107 13 2PX 0.93025 0.46296 0.46729 -0.00434 14 2PY 0.93306 0.47928 0.45377 0.02551 15 2PZ 1.01609 0.50765 0.50844 -0.00080 16 4 C 1S 1.99082 0.99543 0.99540 0.00003 17 2S 1.16307 0.58834 0.57474 0.01360 18 2PX 0.95779 0.48198 0.47581 0.00618 19 2PY 0.87549 0.53224 0.34325 0.18899 20 2PZ 0.95708 0.48088 0.47620 0.00469 21 5 C 1S 1.99084 0.99542 0.99543 -0.00001 22 2S 1.16545 0.58244 0.58300 -0.00056 23 2PX 1.00429 0.50235 0.50194 0.00040 24 2PY 0.93570 0.48322 0.45248 0.03073 25 2PZ 0.94478 0.46989 0.47489 -0.00500 26 6 H 1S 0.87676 0.43762 0.43915 -0.00153 27 7 H 1S 0.87301 0.43588 0.43713 -0.00126 28 8 H 1S 0.87676 0.43762 0.43915 -0.00153 29 9 C 1S 1.99095 0.99545 0.99549 -0.00004 30 2S 1.16809 0.57962 0.58848 -0.00886 31 2PX 0.93444 0.46160 0.47284 -0.01125 32 2PY 0.93848 0.45388 0.48460 -0.03072 33 2PZ 1.00842 0.50174 0.50668 -0.00494 34 10 C 1S 1.99122 0.99564 0.99558 0.00006 35 2S 1.21052 0.61622 0.59430 0.02192 36 2PX 1.00510 0.50720 0.49791 0.00929 37 2PY 0.81727 0.55138 0.26589 0.28549 38 2PZ 1.05261 0.53162 0.52099 0.01063 39 11 H 1S 0.87603 0.43084 0.44520 -0.01436 40 12 H 1S 0.87535 0.43866 0.43669 0.00197 41 13 H 1S 0.85830 0.42177 0.43653 -0.01476 42 14 C 1S 1.99095 0.99545 0.99549 -0.00004 43 2S 1.16809 0.57962 0.58848 -0.00886 44 2PX 0.93444 0.46160 0.47284 -0.01125 45 2PY 0.93848 0.45388 0.48460 -0.03072 46 2PZ 1.00842 0.50174 0.50668 -0.00494 47 15 H 1S 0.87535 0.43866 0.43669 0.00197 48 16 C 1S 1.99122 0.99564 0.99558 0.00006 49 2S 1.21052 0.61622 0.59430 0.02192 50 2PX 1.00510 0.50720 0.49791 0.00929 51 2PY 0.81727 0.55138 0.26589 0.28549 52 2PZ 1.05261 0.53162 0.52099 0.01063 53 17 H 1S 0.87603 0.43084 0.44520 -0.01436 54 18 H 1S 0.85830 0.42177 0.43653 -0.01476 55 19 C 1S 1.99087 0.99543 0.99544 -0.00001 56 2S 1.16784 0.58339 0.58446 -0.00107 57 2PX 0.93025 0.46296 0.46729 -0.00434 58 2PY 0.93306 0.47928 0.45377 0.02551 59 2PZ 1.01609 0.50765 0.50844 -0.00080 60 20 H 1S 0.87301 0.43588 0.43713 -0.00126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.742669 0.464529 -0.026365 -0.008662 -0.026184 -0.024071 2 C 0.464529 4.785187 0.519274 -0.026184 -0.009986 0.388884 3 C -0.026365 0.519274 4.786048 0.466138 -0.033075 -0.023649 4 C -0.008662 -0.026184 0.466138 4.742669 0.464529 0.001307 5 C -0.026184 -0.009986 -0.033075 0.464529 4.785187 0.000026 6 H -0.024071 0.388884 -0.023649 0.001307 0.000026 0.539715 7 H 0.001306 -0.023511 0.388997 -0.024528 0.001312 -0.003786 8 H 0.001307 0.000026 0.001320 -0.024071 0.388884 0.000002 9 C 0.000004 0.000791 -0.027714 0.428092 -0.023316 -0.000014 10 C 0.000000 -0.000008 0.000733 -0.022312 -0.003488 0.000000 11 H 0.000000 0.000000 0.000010 -0.003567 -0.000451 0.000000 12 H -0.000001 0.000022 -0.003782 -0.025412 0.001046 -0.000002 13 H 0.000000 0.000000 -0.000015 0.001313 0.000014 0.000000 14 C 0.428092 -0.023316 0.000734 0.000004 0.000791 -0.003005 15 H -0.025412 0.001046 -0.000017 -0.000001 0.000022 0.000020 16 C -0.022312 -0.003488 0.000008 0.000000 -0.000008 -0.000490 17 H -0.003567 -0.000451 -0.000013 0.000000 0.000000 0.000555 18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018 19 C 0.466138 -0.033075 -0.010553 -0.026365 0.519274 0.001320 20 H -0.024528 0.001312 0.000033 0.001306 -0.023511 -0.000032 7 8 9 10 11 12 1 C 0.001306 0.001307 0.000004 0.000000 0.000000 -0.000001 2 C -0.023511 0.000026 0.000791 -0.000008 0.000000 0.000022 3 C 0.388997 0.001320 -0.027714 0.000733 0.000010 -0.003782 4 C -0.024528 -0.024071 0.428092 -0.022312 -0.003567 -0.025412 5 C 0.001312 0.388884 -0.023316 -0.003488 -0.000451 0.001046 6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002 7 H 0.535995 -0.000032 -0.003740 0.000030 0.000001 0.000944 8 H -0.000032 0.539715 -0.003005 -0.000490 0.000555 0.000020 9 C -0.003740 -0.003005 4.773496 0.553995 -0.023568 0.387654 10 C 0.000030 -0.000490 0.553995 4.804712 0.383786 -0.026933 11 H 0.000001 0.000555 -0.023568 0.383786 0.538467 0.001965 12 H 0.000944 0.000020 0.387654 -0.026933 0.001965 0.544838 13 H -0.000002 -0.000018 -0.023017 0.386698 -0.021153 -0.004988 14 C -0.000013 -0.000014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000033 -0.023649 0.000734 0.000008 -0.000013 -0.000017 20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.428092 -0.025412 -0.022312 -0.003567 0.001313 2 C 0.000000 -0.023316 0.001046 -0.003488 -0.000451 0.000014 3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000 4 C 0.001313 0.000004 -0.000001 0.000000 0.000000 0.000000 5 C 0.000014 0.000791 0.000022 -0.000008 0.000000 0.000000 6 H 0.000000 -0.003005 0.000020 -0.000490 0.000555 -0.000018 7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 0.000000 8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 0.000000 9 C -0.023017 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.386698 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.021153 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004988 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.519469 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.773496 0.387654 0.553995 -0.023568 -0.023017 15 H 0.000000 0.387654 0.544838 -0.026933 0.001965 -0.004988 16 C 0.000000 0.553995 -0.026933 4.804712 0.383786 0.386698 17 H 0.000000 -0.023568 0.001965 0.383786 0.538467 -0.021153 18 H 0.000000 -0.023017 -0.004988 0.386698 -0.021153 0.519469 19 C 0.000000 -0.027714 -0.003782 0.000733 0.000010 -0.000015 20 H 0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002 19 20 1 C 0.466138 -0.024528 2 C -0.033075 0.001312 3 C -0.010553 0.000033 4 C -0.026365 0.001306 5 C 0.519274 -0.023511 6 H 0.001320 -0.000032 7 H 0.000033 0.000002 8 H -0.023649 -0.003786 9 C 0.000734 -0.000013 10 C 0.000008 0.000000 11 H -0.000013 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.027714 -0.003740 15 H -0.003782 0.000944 16 C 0.000733 0.000030 17 H 0.000010 0.000001 18 H -0.000015 -0.000002 19 C 4.786048 0.388997 20 H 0.388997 0.535995 Mulliken atomic charges: 1 1 C 0.055744 2 C -0.041065 3 C -0.038112 4 C 0.055744 5 C -0.041065 6 H 0.123238 7 H 0.126991 8 H 0.123238 9 C -0.040378 10 C -0.076731 11 H 0.123966 12 H 0.124646 13 H 0.141700 14 C -0.040378 15 H 0.124646 16 C -0.076731 17 H 0.123966 18 H 0.141700 19 C -0.038112 20 H 0.126991 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055744 2 C 0.082173 3 C 0.088880 4 C 0.055744 5 C 0.082173 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084269 10 C 0.188935 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.084269 15 H 0.000000 16 C 0.188935 17 H 0.000000 18 H 0.000000 19 C 0.088880 20 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.207845 0.017571 -0.001771 -0.001182 -0.001767 -0.000159 2 C 0.017571 0.022837 -0.011975 -0.001767 -0.000516 0.000091 3 C -0.001771 -0.011975 0.016571 0.017215 0.000367 -0.000013 4 C -0.001182 -0.001767 0.017215 0.207845 0.017571 0.000002 5 C -0.001767 -0.000516 0.000367 0.017571 0.022837 -0.000001 6 H -0.000159 0.000091 -0.000013 0.000002 -0.000001 -0.001514 7 H 0.000003 -0.000013 0.000118 -0.000165 0.000004 0.000029 8 H 0.000002 -0.000001 0.000003 -0.000159 0.000091 0.000000 9 C 0.000006 0.000035 -0.000742 -0.020720 -0.000730 0.000000 10 C 0.000000 0.000001 -0.000042 -0.003263 -0.000386 0.000000 11 H 0.000000 0.000000 0.000000 0.000014 0.000046 0.000000 12 H 0.000000 0.000000 0.000032 -0.000143 0.000001 0.000000 13 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 14 C -0.020720 -0.000730 0.000033 0.000006 0.000035 0.000021 15 H -0.000143 0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.003263 -0.000386 0.000004 0.000000 0.000001 -0.000007 17 H 0.000014 0.000046 -0.000001 0.000000 0.000000 0.000018 18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.017215 0.000367 -0.000500 -0.001771 -0.011975 0.000003 20 H -0.000165 0.000004 -0.000001 0.000003 -0.000013 0.000000 7 8 9 10 11 12 1 C 0.000003 0.000002 0.000006 0.000000 0.000000 0.000000 2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 0.000000 3 C 0.000118 0.000003 -0.000742 -0.000042 0.000000 0.000032 4 C -0.000165 -0.000159 -0.020720 -0.003263 0.000014 -0.000143 5 C 0.000004 0.000091 -0.000730 -0.000386 0.000046 0.000001 6 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.001261 0.000000 0.000031 0.000000 0.000000 -0.000001 8 H 0.000000 -0.001514 0.000021 -0.000007 0.000018 0.000000 9 C 0.000031 0.000021 -0.058236 0.024039 -0.000126 0.000741 10 C 0.000000 -0.000007 0.024039 0.310606 -0.001593 -0.000331 11 H 0.000000 0.000018 -0.000126 -0.001593 -0.012696 0.000001 12 H -0.000001 0.000000 0.000741 -0.000331 0.000001 0.001623 13 H 0.000000 0.000000 -0.000154 -0.001648 -0.000026 0.000052 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000001 -0.000013 0.000033 0.000004 -0.000001 0.000000 20 H 0.000000 0.000029 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.020720 -0.000143 -0.003263 0.000014 0.000004 2 C 0.000000 -0.000730 0.000001 -0.000386 0.000046 0.000000 3 C 0.000000 0.000033 0.000000 0.000004 -0.000001 0.000000 4 C 0.000004 0.000006 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000035 0.000000 0.000001 0.000000 0.000000 6 H 0.000000 0.000021 0.000000 -0.000007 0.000018 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000154 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001648 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000026 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000052 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.012987 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.058236 0.000741 0.024039 -0.000126 -0.000154 15 H 0.000000 0.000741 0.001623 -0.000331 0.000001 0.000052 16 C 0.000000 0.024039 -0.000331 0.310606 -0.001593 -0.001648 17 H 0.000000 -0.000126 0.000001 -0.001593 -0.012696 -0.000026 18 H 0.000000 -0.000154 0.000052 -0.001648 -0.000026 -0.012987 19 C 0.000000 -0.000742 0.000032 -0.000042 0.000000 0.000000 20 H 0.000000 0.000031 -0.000001 0.000000 0.000000 0.000000 19 20 1 C 0.017215 -0.000165 2 C 0.000367 0.000004 3 C -0.000500 -0.000001 4 C -0.001771 0.000003 5 C -0.011975 -0.000013 6 H 0.000003 0.000000 7 H -0.000001 0.000000 8 H -0.000013 0.000029 9 C 0.000033 0.000000 10 C 0.000004 0.000000 11 H -0.000001 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C -0.000742 0.000031 15 H 0.000032 -0.000001 16 C -0.000042 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.016571 0.000118 20 H 0.000118 -0.001261 Mulliken atomic spin densities: 1 1 C 0.213491 2 C 0.025564 3 C 0.019298 4 C 0.213491 5 C 0.025564 6 H -0.001529 7 H -0.001257 8 H -0.001529 9 C -0.055803 10 C 0.327381 11 H -0.014361 12 H 0.001974 13 H -0.014758 14 C -0.055803 15 H 0.001974 16 C 0.327381 17 H -0.014361 18 H -0.014758 19 C 0.019298 20 H -0.001257 Sum of Mulliken spin densities= 1.00000 N-N= 4.458993288870D+02 E-N=-1.761452460679D+03 KE= 3.748927275231D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.25359 15.58511 2 O -10.25354 15.58664 3 O -10.21936 15.57968 4 O -10.21932 15.57938 5 O -10.21781 15.59469 6 O -10.21780 15.58859 7 O -10.21779 15.59058 8 O -10.21770 15.60158 9 O -10.21538 15.59361 10 O -10.21538 15.59363 11 O -1.02080 1.39397 12 O -0.96194 1.47178 13 O -0.92167 1.48054 14 O -0.89901 1.52495 15 O -0.87688 1.59068 16 O -0.78726 1.37446 17 O -0.75961 1.38626 18 O -0.72275 1.36459 19 O -0.70381 1.18192 20 O -0.65032 1.05527 21 O -0.63511 1.09743 22 O -0.60375 1.30024 23 O -0.59605 1.14037 24 O -0.58792 1.12999 25 O -0.56835 1.15749 26 O -0.55243 1.31263 27 O -0.53736 1.20530 28 O -0.53366 1.06552 29 O -0.50120 1.18240 30 O -0.49297 1.37288 31 O -0.48269 1.30278 32 O -0.47369 1.18411 33 O -0.41796 1.28520 34 O -0.39417 1.32258 35 O -0.36976 1.40644 36 V -0.17751 1.70291 37 V -0.11124 1.81829 38 V -0.09445 1.83410 39 V -0.02963 2.00930 40 V 0.06019 2.20948 41 V 0.13949 2.35592 42 V 0.14908 2.17090 43 V 0.17923 2.60710 44 V 0.19662 2.21856 45 V 0.21542 2.94173 46 V 0.22102 2.75559 47 V 0.23990 3.09484 48 V 0.24157 2.26281 49 V 0.26213 2.76483 50 V 0.28528 2.79700 51 V 0.32050 2.88008 52 V 0.34375 2.84748 53 V 0.37961 2.64243 54 V 0.39898 3.20947 55 V 0.42556 2.91300 56 V 0.43815 2.92754 57 V 0.47767 3.13637 58 V 0.50597 3.40109 59 V 0.56819 3.42507 60 V 0.58202 3.46360 Orbital energies and kinetic energies (beta): 1 2 1 O -10.25059 15.58815 2 O -10.25055 15.58963 3 O -10.21906 15.57988 4 O -10.21902 15.57939 5 O -10.21863 15.58983 6 O -10.21863 15.58982 7 O -10.21759 15.59779 8 O -10.21749 15.60289 9 O -10.21093 15.59593 10 O -10.21093 15.59593 11 O -1.01474 1.39072 12 O -0.95448 1.46455 13 O -0.91381 1.47351 14 O -0.89739 1.52596 15 O -0.86468 1.58016 16 O -0.78194 1.35405 17 O -0.75556 1.38935 18 O -0.71884 1.34899 19 O -0.70069 1.16696 20 O -0.64812 1.05815 21 O -0.63304 1.09822 22 O -0.60100 1.29787 23 O -0.59326 1.13702 24 O -0.58503 1.13150 25 O -0.56763 1.15353 26 O -0.54949 1.31802 27 O -0.53541 1.20325 28 O -0.51735 1.06386 29 O -0.49959 1.17712 30 O -0.49147 1.37168 31 O -0.48111 1.30163 32 O -0.45083 1.18290 33 O -0.39103 1.32257 34 O -0.38884 1.28864 35 V -0.30053 1.40992 36 V -0.14705 1.70145 37 V -0.10317 1.81836 38 V -0.07374 1.83037 39 V -0.00823 2.00889 40 V 0.07640 2.21096 41 V 0.14193 2.33335 42 V 0.15097 2.14478 43 V 0.18110 2.61477 44 V 0.19811 2.20350 45 V 0.22105 2.96423 46 V 0.22637 2.78130 47 V 0.24294 2.25298 48 V 0.24659 3.13434 49 V 0.26928 2.76306 50 V 0.29046 2.77881 51 V 0.32424 2.88761 52 V 0.34722 2.85294 53 V 0.38108 2.64387 54 V 0.40112 3.20904 55 V 0.42989 2.92534 56 V 0.44071 2.93394 57 V 0.48145 3.14402 58 V 0.51138 3.41431 59 V 0.57192 3.43058 60 V 0.58519 3.47054 Total kinetic energy from orbitals= 3.748927275231D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02557 28.74409 10.25661 9.58800 2 C(13) -0.00084 -0.94881 -0.33856 -0.31649 3 C(13) -0.00180 -2.01989 -0.72075 -0.67376 4 C(13) 0.02557 28.74409 10.25661 9.58800 5 C(13) -0.00084 -0.94881 -0.33856 -0.31649 6 H(1) -0.00061 -2.70720 -0.96599 -0.90302 7 H(1) -0.00051 -2.26203 -0.80715 -0.75453 8 H(1) -0.00061 -2.70720 -0.96599 -0.90302 9 C(13) -0.01547 -17.38920 -6.20490 -5.80041 10 C(13) 0.03899 43.82715 15.63862 14.61916 11 H(1) -0.00507 -22.65303 -8.08316 -7.55624 12 H(1) 0.00064 2.84650 1.01570 0.94949 13 H(1) -0.00521 -23.30153 -8.31457 -7.77255 14 C(13) -0.01547 -17.38920 -6.20490 -5.80041 15 H(1) 0.00064 2.84650 1.01570 0.94949 16 C(13) 0.03899 43.82715 15.63862 14.61916 17 H(1) -0.00507 -22.65303 -8.08316 -7.55624 18 H(1) -0.00521 -23.30153 -8.31457 -7.77255 19 C(13) -0.00180 -2.01989 -0.72075 -0.67376 20 H(1) -0.00051 -2.26203 -0.80715 -0.75453 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.108781 0.223503 -0.114722 2 Atom -0.018691 0.029903 -0.011212 3 Atom -0.009344 0.023876 -0.014532 4 Atom -0.108781 0.223503 -0.114722 5 Atom -0.018691 0.029903 -0.011212 6 Atom 0.001646 -0.005050 0.003405 7 Atom -0.002022 -0.004019 0.006041 8 Atom 0.001646 -0.005050 0.003405 9 Atom 0.036747 -0.045113 0.008366 10 Atom -0.165914 0.333430 -0.167515 11 Atom -0.018336 -0.008972 0.027308 12 Atom 0.004300 -0.004481 0.000180 13 Atom 0.011759 -0.008282 -0.003477 14 Atom 0.036747 -0.045113 0.008366 15 Atom 0.004300 -0.004481 0.000180 16 Atom -0.165914 0.333430 -0.167515 17 Atom -0.018336 -0.008972 0.027308 18 Atom 0.011759 -0.008282 -0.003477 19 Atom -0.009344 0.023876 -0.014532 20 Atom -0.002022 -0.004019 0.006041 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.001076 0.000000 2 Atom 0.000000 0.000110 0.000000 3 Atom 0.000000 -0.004381 0.000000 4 Atom 0.000000 -0.001076 0.000000 5 Atom 0.000000 0.000110 0.000000 6 Atom 0.000000 -0.003735 0.000000 7 Atom 0.000000 -0.003428 0.000000 8 Atom 0.000000 -0.003735 0.000000 9 Atom 0.000000 -0.004932 0.000000 10 Atom 0.000000 0.002158 0.000000 11 Atom 0.000000 -0.012114 0.000000 12 Atom 0.000000 -0.002216 0.000000 13 Atom 0.000000 0.027542 0.000000 14 Atom 0.000000 -0.004932 0.000000 15 Atom 0.000000 -0.002216 0.000000 16 Atom 0.000000 0.002158 0.000000 17 Atom 0.000000 -0.012114 0.000000 18 Atom 0.000000 0.027542 0.000000 19 Atom 0.000000 -0.004381 0.000000 20 Atom 0.000000 -0.003428 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1149 -15.420 -5.502 -5.144 0.1728 0.0000 0.9850 1 C(13) Bbb -0.1086 -14.572 -5.200 -4.861 0.9850 0.0000 -0.1728 Bcc 0.2235 29.992 10.702 10.004 0.0000 1.0000 0.0000 Baa -0.0187 -2.508 -0.895 -0.837 0.9999 0.0000 -0.0148 2 C(13) Bbb -0.0112 -1.504 -0.537 -0.502 0.0148 0.0000 0.9999 Bcc 0.0299 4.013 1.432 1.338 0.0000 1.0000 0.0000 Baa -0.0170 -2.285 -0.815 -0.762 0.4952 0.0000 0.8688 3 C(13) Bbb -0.0068 -0.919 -0.328 -0.306 0.8688 0.0000 -0.4952 Bcc 0.0239 3.204 1.143 1.069 0.0000 1.0000 0.0000 Baa -0.1149 -15.420 -5.502 -5.144 0.1728 0.0000 0.9850 4 C(13) Bbb -0.1086 -14.572 -5.200 -4.861 0.9850 0.0000 -0.1728 Bcc 0.2235 29.992 10.702 10.004 0.0000 1.0000 0.0000 Baa -0.0187 -2.508 -0.895 -0.837 0.9999 0.0000 -0.0148 5 C(13) Bbb -0.0112 -1.504 -0.537 -0.502 0.0148 0.0000 0.9999 Bcc 0.0299 4.013 1.432 1.338 0.0000 1.0000 0.0000 Baa -0.0051 -2.695 -0.961 -0.899 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0013 -0.700 -0.250 -0.233 0.7840 0.0000 0.6208 Bcc 0.0064 3.394 1.211 1.132 -0.6208 0.0000 0.7840 Baa -0.0040 -2.145 -0.765 -0.715 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0033 -1.751 -0.625 -0.584 0.9386 0.0000 0.3451 Bcc 0.0073 3.896 1.390 1.300 -0.3451 0.0000 0.9386 Baa -0.0051 -2.695 -0.961 -0.899 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0013 -0.700 -0.250 -0.233 0.7840 0.0000 0.6208 Bcc 0.0064 3.394 1.211 1.132 -0.6208 0.0000 0.7840 Baa -0.0451 -6.054 -2.160 -2.019 0.0000 1.0000 0.0000 9 C(13) Bbb 0.0075 1.011 0.361 0.337 0.1665 0.0000 0.9860 Bcc 0.0376 5.043 1.799 1.682 0.9860 0.0000 -0.1665 Baa -0.1690 -22.680 -8.093 -7.565 -0.5711 0.0000 0.8209 10 C(13) Bbb -0.1644 -22.063 -7.873 -7.359 0.8209 0.0000 0.5711 Bcc 0.3334 44.743 15.965 14.925 0.0000 1.0000 0.0000 Baa -0.0214 -11.392 -4.065 -3.800 0.9704 0.0000 0.2416 11 H(1) Bbb -0.0090 -4.787 -1.708 -1.597 0.0000 1.0000 0.0000 Bcc 0.0303 16.179 5.773 5.397 -0.2416 0.0000 0.9704 Baa -0.0045 -2.391 -0.853 -0.797 0.0000 1.0000 0.0000 12 H(1) Bbb -0.0008 -0.419 -0.149 -0.140 0.3994 0.0000 0.9168 Bcc 0.0053 2.810 1.003 0.937 0.9168 0.0000 -0.3994 Baa -0.0244 -13.037 -4.652 -4.349 -0.6056 0.0000 0.7958 13 H(1) Bbb -0.0083 -4.419 -1.577 -1.474 0.0000 1.0000 0.0000 Bcc 0.0327 17.456 6.229 5.823 0.7958 0.0000 0.6056 Baa -0.0451 -6.054 -2.160 -2.019 0.0000 1.0000 0.0000 14 C(13) Bbb 0.0075 1.011 0.361 0.337 0.1665 0.0000 0.9860 Bcc 0.0376 5.043 1.799 1.682 0.9860 0.0000 -0.1665 Baa -0.0045 -2.391 -0.853 -0.797 0.0000 1.0000 0.0000 15 H(1) Bbb -0.0008 -0.419 -0.149 -0.140 0.3994 0.0000 0.9168 Bcc 0.0053 2.810 1.003 0.937 0.9168 0.0000 -0.3994 Baa -0.1690 -22.680 -8.093 -7.565 -0.5711 0.0000 0.8209 16 C(13) Bbb -0.1644 -22.063 -7.873 -7.359 0.8209 0.0000 0.5711 Bcc 0.3334 44.743 15.965 14.925 0.0000 1.0000 0.0000 Baa -0.0214 -11.392 -4.065 -3.800 0.9704 0.0000 0.2416 17 H(1) Bbb -0.0090 -4.787 -1.708 -1.597 0.0000 1.0000 0.0000 Bcc 0.0303 16.179 5.773 5.397 -0.2416 0.0000 0.9704 Baa -0.0244 -13.037 -4.652 -4.349 -0.6056 0.0000 0.7958 18 H(1) Bbb -0.0083 -4.419 -1.577 -1.474 0.0000 1.0000 0.0000 Bcc 0.0327 17.456 6.229 5.823 0.7958 0.0000 0.6056 Baa -0.0170 -2.285 -0.815 -0.762 0.4952 0.0000 0.8688 19 C(13) Bbb -0.0068 -0.919 -0.328 -0.306 0.8688 0.0000 -0.4952 Bcc 0.0239 3.204 1.143 1.069 0.0000 1.0000 0.0000 Baa -0.0040 -2.145 -0.765 -0.715 0.0000 1.0000 0.0000 20 H(1) Bbb -0.0033 -1.751 -0.625 -0.584 0.9386 0.0000 0.3451 Bcc 0.0073 3.896 1.390 1.300 -0.3451 0.0000 0.9386 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 19 17:45:32 2006, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l9999.exe) Test job not archived. 1|1|UNPC-UNK|SP|UB3LYP|STO-3G|C10H10(1+,2)|PCUSER|19-Mar-2006|0||#P UB 3LYP/STO-3G POP=FULL IOP(3/33=1,3/36=-1) NOSYM||Notitle||1,2|C|C,1,1.4 2115359|C,2,1.4021734,1,120.85704891|C,3,1.42244766,2,121.35373441,1,0 .,0|C,4,1.42115359,3,117.78921668,2,0.,0|H,2,1.09761941,1,119.76455629 ,5,180.,0|H,3,1.09866227,2,119.62884041,1,180.,0|H,5,1.09761941,4,119. 76455629,3,180.,0|C,4,1.49760663,3,119.17161712,2,180.,0|C,9,1.3442679 8,4,126.5934113,3,180.,0|H,10,1.09599008,9,122.64703396,4,0.,0|H,9,1.1 0040656,4,114.43382075,3,0.,0|H,10,1.09622825,9,121.22829314,4,180.,0| C,1,1.49760663,2,123.0391662,3,180.,0|H,14,1.10040656,1,114.43382075,2 ,180.,0|C,14,1.34426798,1,126.5934113,2,0.,0|H,16,1.09599008,14,122.64 703396,1,0.,0|H,16,1.09622825,14,121.22829314,1,180.,0|C,5,1.4021734,4 ,120.85704891,3,0.,0|H,19,1.09866227,5,119.62884041,4,180.,0||Version= x86-Win32-G03RevB.04|HF=-382.0813926|S2=0.777717|S2-1=0.|S2A=0.750384| RMSD=1.777e-005|PG=C02H [SGH(C10H10)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 19 17:45:41 2006. cclib-1.1/data/Gaussian/basicGaussian03/water_mp4.log0000664000175000017500000005526412106006177022370 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_mp4.com Output=water_mp4.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-kG1Rih/Gau-5439.inp -scrdir=/scratch/langner/g03-scratch-kG1Rih/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 5440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 7-Aug-2007 ********************************************* ---------------------- #P MP4/STO-3G Pop=Full ---------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=5/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 7 11:44:24 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=4 ISComp=2. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Tue Aug 7 11:44:25 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l913.exe) CIDS: MDV= 6291456. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. R2 and R3 integrals will be kept in memory, NReq= 400812. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. MP4(SDTQ) ========= DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(D)= -0.33926718E-02 MP4(S)= -0.11250849E-03 MP4(R+Q)= 0.29245531E-03 Time for triples= 0.00 seconds. MP4(T)= -0.54396765E-04 E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 E4(DQ)= -0.31002165E-02 UMP4(DQ)= -0.75015901148E+02 E4(SDQ)= -0.32127250E-02 UMP4(SDQ)= -0.75016013656E+02 E4(SDTQ)= -0.32671217E-02 UMP4(SDTQ)= -0.75016068053E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.75012100008E+02 E(CISD,4)= -0.75015749241E+02 Largest amplitude= 5.85E-02 Leave Link 913 at Tue Aug 7 11:44:26 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Alpha virt. eigenvalues -- 0.57075 0.70859 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 1 1 O 1S 0.99420 -0.23422 0.00000 -0.10046 0.00000 2 2S 0.02592 0.84588 0.00000 0.52140 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.60331 0.00000 0.00000 5 2PZ -0.00399 -0.11705 0.00000 0.77427 0.00000 6 2 H 1S -0.00563 0.15645 0.44638 -0.28906 0.00000 7 3 H 1S -0.00563 0.15645 -0.44638 -0.28906 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.57075 0.70859 1 1 O 1S -0.12835 0.00000 2 2S 0.83253 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.97648 5 2PZ -0.73263 0.00000 6 2 H 1S -0.77580 -0.80892 7 3 H 1S -0.77580 0.80892 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10678 2 2S -0.44947 1.97608 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.72795 5 2PZ -0.10867 0.60917 0.00000 0.00000 1.22641 6 2 H 1S -0.02640 -0.03705 0.00000 0.53860 -0.48420 7 3 H 1S -0.02640 -0.03705 0.00000 -0.53860 -0.48420 6 7 6 2 H 1S 0.61464 7 3 H 1S -0.18237 0.61464 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10678 2 2S -0.10639 1.97608 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.72795 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.22641 6 2 H 1S -0.00132 -0.01680 0.00000 0.16424 0.11126 7 3 H 1S -0.00132 -0.01680 0.00000 0.16424 0.11126 6 7 6 2 H 1S 0.61464 7 3 H 1S -0.04163 0.61464 Gross orbital populations: 1 1 1 O 1S 1.99775 2 2S 1.83608 3 2PX 2.00000 4 2PY 1.05644 5 2PZ 1.44894 6 2 H 1S 0.83039 7 3 H 1S 0.83039 Condensed to atoms (all electrons): 1 2 3 1 O 7.824444 0.257385 0.257385 2 H 0.257385 0.614637 -0.041629 3 H 0.257385 -0.041629 0.614637 Mulliken atomic charges: 1 1 O -0.339215 2 H 0.169607 3 H 0.169607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= -4.2950 ZZ= -5.4175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8434 YY= 0.9829 ZZ= -0.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963570297552E+02 KE= 7.451686028026E+01 Symmetry A1 KE= 6.656897033483E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.057462452019E+00 Symmetry B2 KE= 2.890427493411E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Total kinetic energy from orbitals= 7.451686028026E+01 Leave Link 601 at Tue Aug 7 11:44:26 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RMP4SDTQ-FC\STO-3G\H2O1\LANGNER\07-Aug-2007\0\\#P M P4/STO-3G POP=FULL\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Version=x86 -Linux-G03RevB.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\MP3=-75.01 28009\MP4D=-75.0161936\MP4DQ=-75.0159011\MP4SDQ=-75.0160137\MP4SDTQ=-7 5.0160681\RMSD=2.621e-10\PG=C02V [C2(O1),SGV(H2)]\\@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Aug 7 11:44:26 2007. cclib-1.1/data/Gaussian/basicGaussian03/water_mp4.com0000664000175000017500000000011212106006177022343 0ustar noelnoel00000000000000#P MP4/STO-3G Pop=Full Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/water_cisd.log0000664000175000017500000010716412106006177022607 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_cisd.com Output=water_cisd.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-QfEhBs/Gau-18444.inp -scrdir=/scratch/langner/g03-scratch-QfEhBs/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 18445. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 17-Mar-2007 ********************************************* -------------------------------- #P CIS(D,50-50,NStates=5)/STO-3G -------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1/1,4; 9/23=4,41=5,42=3,48=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sat Mar 17 16:45:17 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sat Mar 17 16:45:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Sat Mar 17 16:45:18 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Sat Mar 17 16:45:18 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Sat Mar 17 16:45:18 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l308.exe) Leave Link 308 at Sat Mar 17 16:45:18 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 17 16:45:18 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Sat Mar 17 16:45:19 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Sat Mar 17 16:45:19 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Sat Mar 17 16:45:19 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=3 ISComp=1. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Sat Mar 17 16:45:20 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l914.exe) RHF ground state MDV= 6291456 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 16 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00E-03 SkipCon=T Conv= 1.00E-03. Max sub-space: 200 roots to seek: 32 dimension of matrix: 16 *** WARNING: Number of orthogonal guesses is 16 Iteration 1 Dimension 16 NMult 16 New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 6 New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 3 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : 10.177283053662773 Root 2 : 12.226644820944202 Root 3 : 12.274319881375355 Root 4 : 12.904010087957952 Root 5 : 14.131511077636629 Root 6 : 14.246597778026182 Root 7 : 15.863541964804343 Root 8 : 17.048166098754237 Root 9 : 18.161279767354742 Root 10 : 19.183269352518934 Root 11 : 21.059581422446829 Root 12 : 28.094240611864453 Root 13 : 33.595347155315714 Root 14 : 36.776094749940945 Root 15 : 38.900422624201930 Root 16 : 39.912491613171468 Convergence achieved for final wavefunctions. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 -0.1058 0.0000 0.0000 0.0034 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4349 0.0735 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 -0.3367 0.0000 0.0505 10 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 -0.1384 0.0000 0.0000 0.0284 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.3246 0.1205 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.1527 0.0000 0.0233 10 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.5007 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6833 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.7359 0.0000 0.0000 10 0.0000 0.0000 0.0000 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0146 0.0000 0.0000 -0.0098 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.1412 0.0941 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 -0.0514 0.0000 0.0343 10 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Triplet-B1 10.1773 eV 121.82 nm f=0.0000 5 -> 6 0.70711 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -74.5903204994 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-B1 12.2266 eV 101.40 nm f=0.0034 5 -> 6 0.70711 Excited State 3: Triplet-A1 12.2743 eV 101.01 nm f=0.0000 3 -> 7 -0.16334 4 -> 6 0.68423 Excited State 4: Triplet-A2 12.9040 eV 96.08 nm f=0.0000 5 -> 7 0.70711 Excited State 5: Triplet-B2 14.1315 eV 87.74 nm f=0.0000 3 -> 6 -0.37900 4 -> 7 0.59603 Excited State 6: Singlet-A2 14.2466 eV 87.03 nm f=0.0000 5 -> 7 0.70711 Excited State 7: Singlet-A1 15.8635 eV 78.16 nm f=0.0735 3 -> 7 0.17520 4 -> 6 0.68369 Excited State 8: Triplet-B2 17.0482 eV 72.73 nm f=0.0000 3 -> 6 0.58973 4 -> 7 0.37995 Excited State 9: Singlet-B2 18.1613 eV 68.27 nm f=0.0505 3 -> 6 0.31164 4 -> 7 0.63472 Excited State 10: Triplet-A1 19.1833 eV 64.63 nm f=0.0000 2 -> 6 0.10940 3 -> 7 0.67682 4 -> 6 0.17305 Calling MO disk program. *********************************************************************** CIS(D) Correction to the CiSingles state 1 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 32 I= 4 J= 4 Mu= 3 Nu= 2 IOp=2 MuP= -3 NuP= 2 FactIJ= 1.0 Fact=-1.0 A= 1.1773686472E+00 AP= 1.1773686472E+00 Spin AA IR= 6 I= 3 J= 4 Mu= 5 Nu= 2 IOp=2 MuP= 5 NuP= 2 FactIJ=-1.0 Fact=-1.0 A=-1.4518097034E+00 AP=-1.4518097034E+00 Spin BB IR= 6 I= 3 J= 4 Mu= 5 Nu= 2 IOp=2 MuP= 5 NuP= 2 FactIJ=-1.0 Fact=-1.0 A= 1.4518097034E+00 AP= 1.4518097034E+00 CIS Exc. E: 0.374008291916 a.u. 10.17728 eV 121.82444 nm CIS(D) doubles : -0.211065194234E-01 CIS(D) triples : 0.185510300705E-01 CIS(D) Total : -0.255548935296E-02 E(CIS(D))= -74.6308293253 CIS(D) Exc. E: 0.371452802563 a.u. 10.10774 eV 122.66256 nm *********************************************************************** CIS(D) Correction to the CiSingles state 2 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 16 I= 4 J= 4 Mu= 3 Nu= 2 IOp=2 MuP= -3 NuP= 2 FactIJ= 1.0 Fact=-1.0 A= 1.1773686472E+00 AP= 1.1773686472E+00 Spin AA IR= 6 I= 3 J= 4 Mu= 5 Nu= 2 IOp=2 MuP= 5 NuP= 2 FactIJ=-1.0 Fact=-1.0 A=-1.4518097034E+00 AP=-1.4518097034E+00 Spin BB IR= 6 I= 3 J= 4 Mu= 5 Nu= 2 IOp=2 MuP= 5 NuP= 2 FactIJ=-1.0 Fact=-1.0 A=-1.4518097034E+00 AP=-1.4518097034E+00 CIS Exc. E: 0.449320955429 a.u. 12.22664 eV 101.40491 nm CIS(D) doubles : -0.314398371045E-01 CIS(D) triples : 0.185510300705E-01 CIS(D) Total : -0.128888070340E-01 E(CIS(D))= -74.5658499794 CIS(D) Exc. E: 0.436432148395 a.u. 11.87592 eV 104.39962 nm *********************************************************************** CIS(D) Correction to the CiSingles state 3 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. CIS Exc. E: 0.451072981763 a.u. 12.27432 eV 101.01104 nm CIS(D) doubles : -0.109580871702E-01 CIS(D) triples : 0.219723803738E-01 CIS(D) Total : 0.110142932036E-01 E(CIS(D))= -74.5401948529 CIS(D) Exc. E: 0.462087274967 a.u. 12.57403 eV 98.60335 nm *********************************************************************** CIS(D) Correction to the CiSingles state 4 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 32 I= 4 J= 4 Mu= 4 Nu= 3 IOp=3 MuP= 4 NuP= -3 FactIJ= 1.0 Fact=-1.0 A=-1.3809576153E+00 AP=-1.3809576153E+00 Spin AA IR= 5 I= 2 J= 4 Mu= 6 Nu= 4 IOp=3 MuP= 6 NuP= 4 FactIJ=-1.0 Fact=-1.0 A=-1.3065960275E+00 AP=-1.3065960275E+00 Spin BB IR= 5 I= 2 J= 4 Mu= 6 Nu= 4 IOp=3 MuP= 6 NuP= 4 FactIJ=-1.0 Fact=-1.0 A= 1.3065960275E+00 AP= 1.3065960275E+00 CIS Exc. E: 0.474213672393 a.u. 12.90401 eV 96.08190 nm CIS(D) doubles : -0.159476014533E-01 CIS(D) triples : 0.204190834018E-01 CIS(D) Total : 0.447148194846E-02 E(CIS(D))= -74.5235969735 CIS(D) Exc. E: 0.478685154342 a.u. 13.02569 eV 95.18439 nm *********************************************************************** CIS(D) Correction to the CiSingles state 5 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 27 I= 3 J= 3 Mu= 5 Nu= 4 IOp=2 MuP= 5 NuP= -4 FactIJ= 1.0 Fact=-1.0 A= 9.0126665609E-01 AP= 9.0126665609E-01 Spin AA IR= 6 I= 3 J= 4 Mu= 4 Nu= 3 IOp=2 MuP= -4 NuP= -3 FactIJ=-1.0 Fact=-1.0 A=-1.1640260302E+00 AP=-1.1640260302E+00 Spin BB IR= 6 I= 3 J= 4 Mu= 4 Nu= 3 IOp=2 MuP= -4 NuP= -3 FactIJ=-1.0 Fact=-1.0 A= 1.1640260302E+00 AP= 1.1640260302E+00 CIS Exc. E: 0.519323506330 a.u. 14.13151 eV 87.73597 nm CIS(D) doubles : -0.356600348247E-02 CIS(D) triples : 0.225421935159E-01 CIS(D) Total : 0.189761900334E-01 E(CIS(D))= -74.4639824315 CIS(D) Exc. E: 0.538299696363 a.u. 14.64788 eV 84.64310 nm *********************************************************************** CIS(D) Correction to the CiSingles state 6 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 16 I= 4 J= 4 Mu= 4 Nu= 3 IOp=3 MuP= 4 NuP= -3 FactIJ= 1.0 Fact=-1.0 A= 1.3809576153E+00 AP= 1.3809576153E+00 Spin AA IR= 5 I= 2 J= 4 Mu= 6 Nu= 4 IOp=3 MuP= 6 NuP= 4 FactIJ=-1.0 Fact=-1.0 A=-1.3065960275E+00 AP=-1.3065960275E+00 Spin BB IR= 5 I= 2 J= 4 Mu= 6 Nu= 4 IOp=3 MuP= 6 NuP= 4 FactIJ=-1.0 Fact=-1.0 A=-1.3065960275E+00 AP=-1.3065960275E+00 CIS Exc. E: 0.523552864991 a.u. 14.24660 eV 87.02722 nm CIS(D) doubles : -0.220658705177E-01 CIS(D) triples : 0.204190834018E-01 CIS(D) Total : -0.164678711594E-02 E(CIS(D))= -74.4803760499 CIS(D) Exc. E: 0.521906077875 a.u. 14.20179 eV 87.30182 nm *********************************************************************** CIS(D) Correction to the CiSingles state 7 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. CIS Exc. E: 0.582974473905 a.u. 15.86354 eV 78.15669 nm CIS(D) doubles : -0.321921728036E-01 CIS(D) triples : 0.253426227906E-01 CIS(D) Total : -0.684955001304E-02 E(CIS(D))= -74.4261572039 CIS(D) Exc. E: 0.576124923892 a.u. 15.67716 eV 79.08589 nm *********************************************************************** CIS(D) Correction to the CiSingles state 8 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 2 I= 1 J= 2 Mu= 2 Nu= 2 IOp=2 MuP= 2 NuP= 2 FactIJ=-1.0 Fact=-1.0 A=-8.3060077079E-01 AP=-8.3060077079E-01 Spin AA IR= 4 I= 2 J= 3 Mu= 5 Nu= 2 IOp=2 MuP= 5 NuP= 2 FactIJ=-1.0 Fact=-1.0 A= 1.2108206895E+00 AP= 1.2108206895E+00 Spin BB IR= 4 I= 2 J= 3 Mu= 5 Nu= 2 IOp=2 MuP= 5 NuP= 2 FactIJ=-1.0 Fact=-1.0 A=-1.2108206895E+00 AP=-1.2108206895E+00 CIS Exc. E: 0.626508612296 a.u. 17.04817 eV 72.72582 nm CIS(D) doubles : -0.110129775123E-01 CIS(D) triples : 0.311512799468E-01 CIS(D) Total : 0.201383024344E-01 E(CIS(D))= -74.3556352131 CIS(D) Exc. E: 0.646646914730 a.u. 17.59616 eV 70.46094 nm *********************************************************************** CIS(D) Correction to the CiSingles state 9 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. Spin AB IR= 11 I= 3 J= 3 Mu= 5 Nu= 4 IOp=2 MuP= 5 NuP= -4 FactIJ= 1.0 Fact=-1.0 A= 9.5977169697E-01 AP= 9.5977169697E-01 Spin AA IR= 6 I= 3 J= 4 Mu= 4 Nu= 3 IOp=2 MuP= -4 NuP= -3 FactIJ=-1.0 Fact=-1.0 A=-1.2395878964E+00 AP=-1.2395878964E+00 Spin BB IR= 6 I= 3 J= 4 Mu= 4 Nu= 3 IOp=2 MuP= -4 NuP= -3 FactIJ=-1.0 Fact=-1.0 A=-1.2395878964E+00 AP=-1.2395878964E+00 CIS Exc. E: 0.667414789289 a.u. 18.16128 eV 68.26842 nm CIS(D) doubles : -0.245968262839E-01 CIS(D) triples : 0.299164752580E-01 CIS(D) Total : 0.531964897408E-02 E(CIS(D))= -74.3295476896 CIS(D) Exc. E: 0.672734438263 a.u. 18.30603 eV 67.72859 nm *********************************************************************** CIS(D) Correction to the CiSingles state 10 *********************************************************************** Calling MO disk program. This state is a triplet. DD1Dir will call FoFDir 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6 NumPrc= 1. CIS Exc. E: 0.704972217641 a.u. 19.18327 eV 64.63142 nm CIS(D) doubles : -0.975144186570E-02 CIS(D) triples : 0.285203460687E-01 CIS(D) Total : 0.187689042030E-01 E(CIS(D))= -74.2785410060 CIS(D) Exc. E: 0.723741121844 a.u. 19.69400 eV 62.95532 nm Leave Link 914 at Sat Mar 17 16:45:21 2007, MaxMem= 6291456 cpu: 0.8 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Alpha virt. eigenvalues -- 0.57075 0.70859 Condensed to atoms (all electrons): 1 2 3 1 O 7.824444 0.257385 0.257385 2 H 0.257385 0.614637 -0.041629 3 H 0.257385 -0.041629 0.614637 Mulliken atomic charges: 1 1 O -0.339215 2 H 0.169607 3 H 0.169607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= -4.2950 ZZ= -5.4175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8434 YY= 0.9829 ZZ= -0.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963570297552E+02 KE= 7.451686028026E+01 Symmetry A1 KE= 6.656897033483E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.057462452019E+00 Symmetry B2 KE= 2.890427493411E+00 Leave Link 601 at Sat Mar 17 16:45:21 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RCIS-FC\STO-3G\H2O1\LANGNER\17-Mar-2007\0\\#P CIS(D ,50-50,NSTATES=5)/STO-3G\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Versi on=x86-Linux-G03RevB.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\RMSD =2.621e-10\PG=C02V [C2(O1),SGV(H2)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 17 16:45:21 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_ir.out0000664000175000017500000037675612106006177021775 0ustar noelnoel00000000000000 Entering Link 1 = C:\Gaussian\l1.exe PID= 236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------------- #p b3lyp/sto-3g guess=read freq geom=allcheck --------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Jun 09 08:32:24 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-1.2665282314,0.,-0.6759234384 C,0,-1.1952729704,0.,0.7434426948 C,0,0.042966895,0.,1.4013577942 C,0,1.2665282314,0.,0.6759234384 C,0,1.1952729704,0.,-0.7434426948 H,0,-2.1195673318,0.,1.3354294411 H,0,0.074520287,0.,2.4995668645 H,0,2.1195673318,0.,-1.3354294411 C,0,2.5613291298,0.,1.4284632991 C,0,3.7965105345,0.,0.8980075471 H,0,3.9756208258,0.,-0.1832480927 H,0,2.4514372375,0.,2.5233689466 H,0,4.688629921,0.,1.5350627896 C,0,-2.5613291298,0.,-1.4284632991 H,0,-2.4514372375,0.,-2.5233689466 C,0,-3.7965105345,0.,-0.8980075471 H,0,-3.9756208258,0.,0.1832480927 H,0,-4.688629921,0.,-1.5350627896 C,0,-0.042966895,0.,-1.4013577942 H,0,-0.074520287,0.,-2.4995668645 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Wed Jun 09 08:32:26 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.4976 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4224 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4022 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4212 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4976 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.4022 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3443 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.1004 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.096 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1004 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.3443 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.096 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 123.0392 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 117.7892 calculate D2E/DX2 analytically ! ! A3 A(14,1,19) 119.1716 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.857 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7646 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.3784 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3537 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6288 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.0174 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7892 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.1716 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 123.0392 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 119.7646 calculate D2E/DX2 analytically ! ! A14 A(4,5,19) 120.857 calculate D2E/DX2 analytically ! ! A15 A(8,5,19) 119.3784 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 126.5934 calculate D2E/DX2 analytically ! ! A17 A(4,9,12) 114.4338 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 118.9728 calculate D2E/DX2 analytically ! ! A19 A(9,10,11) 122.647 calculate D2E/DX2 analytically ! ! A20 A(9,10,13) 121.2283 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 116.1247 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 114.4338 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 126.5934 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 118.9728 calculate D2E/DX2 analytically ! ! A25 A(14,16,17) 122.647 calculate D2E/DX2 analytically ! ! A26 A(14,16,18) 121.2283 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 116.1247 calculate D2E/DX2 analytically ! ! A28 A(1,19,5) 121.3537 calculate D2E/DX2 analytically ! ! A29 A(1,19,20) 119.0174 calculate D2E/DX2 analytically ! ! A30 A(5,19,20) 119.6288 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D7 D(19,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(19,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,19,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,20) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,1,19,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,1,19,20) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,19) 0.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,19) 180.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,19,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,19,20) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,5,19,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,20) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,14,16,17) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,14,16,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(15,14,16,17) 180.0 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 09 08:32:28 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266528 0.000000 -0.675923 2 6 0 -1.195273 0.000000 0.743443 3 6 0 0.042967 0.000000 1.401358 4 6 0 1.266528 0.000000 0.675923 5 6 0 1.195273 0.000000 -0.743443 6 1 0 -2.119567 0.000000 1.335429 7 1 0 0.074520 0.000000 2.499567 8 1 0 2.119567 0.000000 -1.335429 9 6 0 2.561329 0.000000 1.428463 10 6 0 3.796511 0.000000 0.898008 11 1 0 3.975621 0.000000 -0.183248 12 1 0 2.451437 0.000000 2.523369 13 1 0 4.688630 0.000000 1.535063 14 6 0 -2.561329 0.000000 -1.428463 15 1 0 -2.451437 0.000000 -2.523369 16 6 0 -3.796511 0.000000 -0.898008 17 1 0 -3.975621 0.000000 0.183248 18 1 0 -4.688630 0.000000 -1.535063 19 6 0 -0.042967 0.000000 -1.401358 20 1 0 -0.074520 0.000000 -2.499567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Wed Jun 09 08:32:30 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Jun 09 08:32:31 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Wed Jun 09 08:32:35 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 09 08:32:36 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Wed Jun 09 08:32:39 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266578410 DIIS: error= 4.62D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266578410 IErMin= 1 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.19D-05 OVMax= 7.73D-06 Cycle 2 Pass 1 IDiag 1: E= -382.308266579163 Delta-E= -0.000000000753 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266579163 IErMin= 2 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D+00 0.563D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=1.22D-05 DE=-7.53D-10 OVMax= 1.01D-05 Cycle 3 Pass 1 IDiag 1: E= -382.308266579827 Delta-E= -0.000000000663 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308266579827 IErMin= 3 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01 0.296D+00 0.677D+00 Coeff: 0.270D-01 0.296D+00 0.677D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=6.20D-06 DE=-6.63D-10 OVMax= 5.15D-06 Cycle 4 Pass 1 IDiag 1: E= -382.308266579946 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579946 IErMin= 4 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-02 0.157D+00 0.425D+00 0.425D+00 Coeff: -0.796D-02 0.157D+00 0.425D+00 0.425D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=1.94D-06 DE=-1.20D-10 OVMax= 1.63D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308266579971 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579971 IErMin= 5 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.334D-01 0.925D-01 0.147D+00 0.731D+00 Coeff: -0.385D-02 0.334D-01 0.925D-01 0.147D+00 0.731D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.82D-07 DE=-2.51D-11 OVMax= 4.24D-08 Cycle 6 Pass 1 IDiag 1: E= -382.308266579970 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308266579971 IErMin= 6 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 2.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.497D-02 0.124D-01 0.384D-01 0.328D+00 0.618D+00 Coeff: -0.119D-02 0.497D-02 0.124D-01 0.384D-01 0.328D+00 0.618D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=4.40D-08 DE= 1.59D-12 OVMax= 2.19D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 6 cycles Convg = 0.3454D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473467843D+02 PE=-1.776414686110D+03 EE= 5.723597439295D+02 Leave Link 502 at Wed Jun 09 08:33:16 2004, MaxMem= 13107200 cpu: 35.0 (Enter C:\Gaussian\l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Wed Jun 09 08:33:17 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Wed Jun 09 08:33:19 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jun 09 08:33:21 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 13107078. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Wed Jun 09 08:36:34 2004, MaxMem= 13107200 cpu: 192.0 (Enter C:\Gaussian\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 13107200 using IRadAn= 2. Store integrals in memory, NReq= 2080155. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 181 with in-core refinement. Isotropic polarizability for W= 0.000000 74.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jun 09 08:41:12 2004, MaxMem= 13107200 cpu: 276.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.021502 2 C -0.079686 3 C -0.083002 4 C 0.021502 5 C -0.079686 6 H 0.058835 7 H 0.057849 8 H 0.058835 9 C 0.038356 10 C -0.167047 11 H 0.050754 12 H 0.023536 13 H 0.078905 14 C 0.038356 15 H 0.023536 16 C -0.167047 17 H 0.050754 18 H 0.078905 19 C -0.083002 20 H 0.057849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021502 2 C -0.020852 3 C -0.025154 4 C 0.021502 5 C -0.020852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.061891 10 C -0.037389 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.061891 15 H 0.000000 16 C -0.037389 17 H 0.000000 18 H 0.000000 19 C -0.025154 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288159D+02 E-N=-1.776414686874D+03 KE= 3.758473467843D+02 Symmetry AG KE= 1.814054756366D+02 Symmetry BG KE= 7.823291433271D+00 Symmetry AU KE= 4.696947506292D+00 Symmetry BU KE= 1.819216322082D+02 Exact polarizability: 68.238 6.778 143.010 0.000 0.000 11.343 Approx polarizability: 124.068 22.165 223.847 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jun 09 08:41:14 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Jun 09 08:41:17 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jun 09 08:41:18 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jun 09 08:44:36 2004, MaxMem= 13107200 cpu: 197.0 (Enter C:\Gaussian\l716.exe) Dipole = 9.76996262D-15-2.17603713D-14 2.41478628D-31 Polarizability= 6.82381533D+01 6.77760235D+00 1.43009892D+02 1.53443025D-10 1.64300706D-10 1.13434632D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.0603 -4.5984 -0.0007 -0.0006 -0.0001 3.9433 Low frequencies --- 52.7881 83.9565 148.1571 Diagonal vibrational polarizability: 0.2938687 1.4988087 3.7213194 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 52.7881 83.9368 148.1571 Red. masses -- 3.2050 2.4755 2.0858 Frc consts -- 0.0053 0.0103 0.0270 IR Inten -- 0.0323 0.0000 0.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.03 2 6 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.03 5 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.09 6 1 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 -0.08 7 1 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.06 8 1 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.08 9 6 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.18 10 6 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.45 0.00 0.00 -0.36 12 1 0.00 0.00 0.21 0.00 0.00 0.40 0.00 0.00 0.52 13 1 0.00 0.00 -0.31 0.00 0.00 -0.10 0.00 0.00 0.21 14 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.18 15 1 0.00 0.00 0.21 0.00 0.00 -0.40 0.00 0.00 0.52 16 6 0.00 0.00 -0.27 0.00 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.00 -0.49 0.00 0.00 0.45 0.00 0.00 -0.36 18 1 0.00 0.00 -0.31 0.00 0.00 0.10 0.00 0.00 0.21 19 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.08 20 1 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.06 4 5 6 BU AG BG Frequencies -- 178.6727 262.8396 297.7972 Red. masses -- 3.3792 3.2173 2.3515 Frc consts -- 0.0636 0.1310 0.1229 IR Inten -- 0.2686 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 -0.12 -0.05 0.00 0.00 0.00 0.18 2 6 -0.11 0.01 0.00 -0.08 0.07 0.00 0.00 0.00 0.10 3 6 -0.11 0.02 0.00 0.06 0.10 0.00 0.00 0.00 -0.12 4 6 -0.10 0.02 0.00 0.12 0.05 0.00 0.00 0.00 -0.18 5 6 -0.11 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 -0.10 6 1 -0.11 0.00 0.00 -0.15 0.14 0.00 0.00 0.00 0.13 7 1 -0.12 0.02 0.00 0.09 0.19 0.00 0.00 0.00 -0.18 8 1 -0.11 0.00 0.00 0.15 -0.14 0.00 0.00 0.00 -0.13 9 6 0.05 0.05 0.00 0.05 0.04 0.00 0.00 0.00 0.05 10 6 0.23 -0.10 0.00 -0.12 0.20 0.00 0.00 0.00 0.03 11 1 0.21 -0.29 0.00 -0.09 0.41 0.00 0.00 0.00 -0.32 12 1 0.09 0.22 0.00 0.03 -0.09 0.00 0.00 0.00 0.40 13 1 0.43 -0.03 0.00 -0.33 0.13 0.00 0.00 0.00 0.36 14 6 0.05 0.05 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.05 15 1 0.09 0.22 0.00 -0.03 0.09 0.00 0.00 0.00 -0.40 16 6 0.23 -0.10 0.00 0.12 -0.20 0.00 0.00 0.00 -0.03 17 1 0.21 -0.29 0.00 0.09 -0.41 0.00 0.00 0.00 0.32 18 1 0.43 -0.03 0.00 0.33 -0.13 0.00 0.00 0.00 -0.36 19 6 -0.11 0.02 0.00 -0.06 -0.10 0.00 0.00 0.00 0.12 20 1 -0.12 0.02 0.00 -0.09 -0.19 0.00 0.00 0.00 0.18 7 8 9 AG AU AU Frequencies -- 407.3941 424.4503 467.4912 Red. masses -- 4.7928 3.0389 2.2572 Frc consts -- 0.4687 0.3226 0.2907 IR Inten -- 0.0000 0.1044 5.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 2 6 0.16 -0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 3 6 0.00 -0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 4 6 -0.14 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 5 6 -0.16 0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 6 1 0.16 -0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 7 1 -0.08 -0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 8 1 -0.16 0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 9 6 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 10 6 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 1 0.08 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 12 1 0.02 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 13 1 0.14 0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 14 6 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 15 1 -0.02 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 16 6 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 1 -0.08 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 18 1 -0.14 -0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 19 6 0.00 0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 20 1 0.08 0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 10 11 12 BU AG BG Frequencies -- 485.8774 577.9704 656.1725 Red. masses -- 3.2335 2.8257 2.0771 Frc consts -- 0.4498 0.5561 0.5269 IR Inten -- 1.8992 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 -0.12 0.00 0.00 0.00 0.04 2 6 -0.07 -0.10 0.00 -0.02 0.02 0.00 0.00 0.00 -0.11 3 6 -0.07 -0.09 0.00 0.13 0.07 0.00 0.00 0.00 0.12 4 6 -0.04 -0.06 0.00 0.06 0.12 0.00 0.00 0.00 -0.04 5 6 -0.07 -0.10 0.00 0.02 -0.02 0.00 0.00 0.00 0.11 6 1 -0.08 -0.10 0.00 -0.16 0.18 0.00 0.00 0.00 -0.19 7 1 -0.08 -0.10 0.00 0.14 0.09 0.00 0.00 0.00 0.16 8 1 -0.08 -0.10 0.00 0.16 -0.18 0.00 0.00 0.00 0.19 9 6 0.17 0.03 0.00 -0.17 0.09 0.00 0.00 0.00 -0.14 10 6 0.03 0.19 0.00 -0.02 -0.06 0.00 0.00 0.00 0.02 11 1 0.07 0.50 0.00 -0.07 -0.43 0.00 0.00 0.00 -0.30 12 1 0.18 0.06 0.00 -0.18 0.04 0.00 0.00 0.00 0.19 13 1 -0.26 0.09 0.00 0.32 0.05 0.00 0.00 0.00 0.51 14 6 0.17 0.03 0.00 0.17 -0.09 0.00 0.00 0.00 0.14 15 1 0.18 0.06 0.00 0.18 -0.04 0.00 0.00 0.00 -0.19 16 6 0.03 0.19 0.00 0.02 0.06 0.00 0.00 0.00 -0.02 17 1 0.07 0.50 0.00 0.07 0.43 0.00 0.00 0.00 0.30 18 1 -0.26 0.09 0.00 -0.32 -0.05 0.00 0.00 0.00 -0.51 19 6 -0.07 -0.09 0.00 -0.13 -0.07 0.00 0.00 0.00 -0.12 20 1 -0.08 -0.10 0.00 -0.14 -0.09 0.00 0.00 0.00 -0.16 13 14 15 AG AU BU Frequencies -- 673.2590 706.4108 734.7939 Red. masses -- 6.9116 1.4914 3.1874 Frc consts -- 1.8458 0.4385 1.0140 IR Inten -- 0.0000 0.4263 4.3206 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 2 6 0.16 0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 3 6 -0.24 0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 4 6 -0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 5 6 -0.16 -0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 6 1 0.22 0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 7 1 -0.28 0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 8 1 -0.22 -0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 9 6 -0.05 0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 10 6 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 11 1 -0.05 -0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 12 1 -0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 13 1 0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 15 1 0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 16 6 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 17 1 0.05 0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 18 1 -0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 19 6 0.24 -0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 20 1 0.28 -0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 16 17 18 BG AG BG Frequencies -- 810.1865 862.6788 895.7477 Red. masses -- 3.3381 4.4468 1.2562 Frc consts -- 1.2910 1.9498 0.5939 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.02 -0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.11 0.25 0.08 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.11 0.25 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.26 -0.02 0.08 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.11 -0.25 -0.08 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 -0.28 0.15 0.21 0.00 0.00 0.00 -0.50 7 1 0.00 0.00 0.29 0.19 -0.20 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 0.28 -0.15 -0.21 0.00 0.00 0.00 0.50 9 6 0.00 0.00 0.12 0.08 -0.11 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.21 0.04 0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.16 0.09 -0.11 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.41 -0.31 -0.18 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 -0.12 -0.08 0.11 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.16 -0.09 0.11 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.21 -0.04 -0.21 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.41 0.31 0.18 0.00 0.00 0.00 0.02 19 6 0.00 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 -0.07 20 1 0.00 0.00 -0.29 -0.19 0.20 0.00 0.00 0.00 0.49 19 20 21 AU BG AU Frequencies -- 897.5570 980.2310 980.3383 Red. masses -- 1.6929 1.3647 1.3674 Frc consts -- 0.8035 0.7726 0.7743 IR Inten -- 26.4057 0.0000 36.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 -0.50 12 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 13 1 0.00 0.00 0.19 0.00 0.00 0.49 0.00 0.00 -0.49 14 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 17 1 0.00 0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 -0.50 18 1 0.00 0.00 0.19 0.00 0.00 -0.49 0.00 0.00 -0.49 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 22 23 24 BG AU BU Frequencies -- 1020.0259 1038.5286 1073.5743 Red. masses -- 1.2577 1.3322 2.9253 Frc consts -- 0.7710 0.8465 1.9865 IR Inten -- 0.0000 0.0147 0.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.09 0.21 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.05 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 0.48 -0.41 0.19 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.50 0.31 0.27 0.00 8 1 0.00 0.00 0.48 0.00 0.00 0.48 -0.41 0.19 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 0.11 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 17 1 0.00 0.00 0.03 0.00 0.00 0.02 0.03 0.11 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.09 0.21 0.00 0.00 20 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.31 0.27 0.00 25 26 27 BU AU BG Frequencies -- 1100.4000 1105.4116 1105.5654 Red. masses -- 1.4467 1.0901 1.0915 Frc consts -- 1.0321 0.7848 0.7860 IR Inten -- 8.9115 13.3291 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 8 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 12 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 -0.58 13 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 0.24 14 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 0.58 16 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 0.33 18 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 -0.24 19 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.03 28 29 30 AG BU AG Frequencies -- 1109.0728 1205.8919 1263.8741 Red. masses -- 1.5057 1.3536 1.2451 Frc consts -- 1.0912 1.1597 1.1718 IR Inten -- 0.0000 1.5218 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.08 0.00 2 6 -0.05 -0.02 0.00 0.02 0.08 0.00 0.04 -0.01 0.00 3 6 -0.03 0.03 0.00 0.03 -0.05 0.00 0.04 0.03 0.00 4 6 -0.02 0.06 0.00 -0.03 -0.05 0.00 0.00 -0.08 0.00 5 6 0.05 0.02 0.00 0.02 0.08 0.00 -0.04 0.01 0.00 6 1 -0.10 0.03 0.00 -0.29 0.46 0.00 0.30 -0.32 0.00 7 1 -0.02 0.07 0.00 -0.07 -0.39 0.00 0.20 0.48 0.00 8 1 0.10 -0.03 0.00 -0.29 0.46 0.00 -0.30 0.32 0.00 9 6 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 10 6 0.04 -0.09 0.00 0.00 0.02 0.00 0.01 0.00 0.00 11 1 0.10 0.35 0.00 -0.01 -0.05 0.00 0.02 0.06 0.00 12 1 0.01 0.34 0.00 0.00 -0.03 0.00 -0.01 0.13 0.00 13 1 -0.40 -0.23 0.00 0.12 0.07 0.00 0.01 0.00 0.00 14 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 15 1 -0.01 -0.34 0.00 0.00 -0.03 0.00 0.01 -0.13 0.00 16 6 -0.04 0.09 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 17 1 -0.10 -0.35 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 18 1 0.40 0.23 0.00 0.12 0.07 0.00 -0.01 0.00 0.00 19 6 0.03 -0.03 0.00 0.03 -0.05 0.00 -0.04 -0.03 0.00 20 1 0.02 -0.07 0.00 -0.07 -0.39 0.00 -0.20 -0.48 0.00 31 32 33 BU AG BU Frequencies -- 1285.0561 1296.0506 1351.5509 Red. masses -- 2.3417 2.8069 5.1832 Frc consts -- 2.2784 2.7779 5.5784 IR Inten -- 0.1041 0.0000 9.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.20 0.00 0.00 0.21 0.00 0.28 -0.08 0.00 2 6 -0.09 0.03 0.00 -0.01 0.12 0.00 -0.11 0.15 0.00 3 6 0.00 -0.07 0.00 0.06 -0.09 0.00 -0.12 -0.19 0.00 4 6 0.06 0.20 0.00 0.00 -0.21 0.00 0.28 -0.08 0.00 5 6 -0.09 0.03 0.00 0.01 -0.12 0.00 -0.11 0.15 0.00 6 1 0.10 -0.19 0.00 -0.22 0.40 0.00 -0.10 0.13 0.00 7 1 -0.15 -0.50 0.00 0.05 -0.20 0.00 0.08 0.38 0.00 8 1 0.10 -0.19 0.00 0.22 -0.40 0.00 -0.10 0.13 0.00 9 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.11 0.07 0.00 10 6 0.00 -0.03 0.00 0.03 0.03 0.00 0.06 -0.02 0.00 11 1 -0.01 -0.06 0.00 0.05 0.15 0.00 0.11 0.28 0.00 12 1 -0.01 -0.33 0.00 -0.02 0.38 0.00 -0.12 0.10 0.00 13 1 -0.09 -0.07 0.00 0.01 0.03 0.00 -0.10 -0.07 0.00 14 6 0.04 -0.02 0.00 0.08 -0.05 0.00 -0.11 0.07 0.00 15 1 -0.01 -0.33 0.00 0.02 -0.38 0.00 -0.12 0.10 0.00 16 6 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.06 -0.02 0.00 17 1 -0.01 -0.06 0.00 -0.05 -0.15 0.00 0.11 0.28 0.00 18 1 -0.09 -0.07 0.00 -0.01 -0.03 0.00 -0.10 -0.07 0.00 19 6 0.00 -0.07 0.00 -0.06 0.09 0.00 -0.12 -0.19 0.00 20 1 -0.15 -0.50 0.00 -0.05 0.20 0.00 0.08 0.38 0.00 34 35 36 AG BU AG Frequencies -- 1399.3807 1419.3438 1425.9357 Red. masses -- 1.4252 1.3402 1.2527 Frc consts -- 1.6444 1.5907 1.5008 IR Inten -- 0.0000 8.2410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.03 0.01 0.00 0.06 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.09 0.01 0.00 0.03 0.01 0.00 -0.06 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 6 1 -0.27 0.28 0.00 0.03 -0.03 0.00 -0.19 0.22 0.00 7 1 0.13 0.37 0.00 0.02 0.01 0.00 0.09 0.28 0.00 8 1 0.27 -0.28 0.00 0.03 -0.03 0.00 0.19 -0.22 0.00 9 6 0.07 -0.03 0.00 0.07 -0.01 0.00 -0.05 0.00 0.00 10 6 -0.06 0.01 0.00 -0.08 -0.01 0.00 0.06 0.02 0.00 11 1 -0.10 -0.24 0.00 -0.13 -0.31 0.00 0.10 0.22 0.00 12 1 0.14 0.30 0.00 0.20 0.57 0.00 -0.15 -0.48 0.00 13 1 0.01 0.03 0.00 -0.04 -0.01 0.00 0.04 0.02 0.00 14 6 -0.07 0.03 0.00 0.07 -0.01 0.00 0.05 0.00 0.00 15 1 -0.14 -0.30 0.00 0.20 0.57 0.00 0.15 0.48 0.00 16 6 0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.06 -0.02 0.00 17 1 0.10 0.24 0.00 -0.13 -0.31 0.00 -0.10 -0.22 0.00 18 1 -0.01 -0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 19 6 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 20 1 -0.13 -0.37 0.00 0.02 0.01 0.00 -0.09 -0.28 0.00 37 38 39 BU AG BU Frequencies -- 1515.4286 1564.9375 1574.6576 Red. masses -- 2.5348 1.3007 1.2986 Frc consts -- 3.4298 1.8769 1.8971 IR Inten -- 18.8669 0.0000 0.5217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 -0.02 0.03 0.00 0.04 0.02 0.00 2 6 -0.02 0.16 0.00 0.02 0.00 0.00 -0.02 -0.03 0.00 3 6 0.07 -0.12 0.00 -0.01 -0.03 0.00 0.00 0.04 0.00 4 6 -0.13 -0.01 0.00 0.02 -0.03 0.00 0.04 0.02 0.00 5 6 -0.02 0.16 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 6 1 0.40 -0.30 0.00 0.00 0.03 0.00 -0.02 -0.04 0.00 7 1 0.22 0.23 0.00 0.01 0.05 0.00 -0.07 -0.14 0.00 8 1 0.40 -0.30 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 6 0.00 -0.07 0.00 0.03 0.10 0.00 -0.03 -0.08 0.00 10 6 0.01 0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 11 1 0.03 0.14 0.00 -0.05 -0.41 0.00 0.04 0.41 0.00 12 1 0.00 -0.05 0.00 -0.03 -0.20 0.00 0.03 0.24 0.00 13 1 0.22 0.11 0.00 -0.48 -0.18 0.00 0.45 0.16 0.00 14 6 0.00 -0.07 0.00 -0.03 -0.10 0.00 -0.03 -0.08 0.00 15 1 0.00 -0.05 0.00 0.03 0.20 0.00 0.03 0.24 0.00 16 6 0.01 0.03 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 17 1 0.03 0.14 0.00 0.05 0.41 0.00 0.04 0.41 0.00 18 1 0.22 0.11 0.00 0.48 0.18 0.00 0.45 0.16 0.00 19 6 0.07 -0.12 0.00 0.01 0.03 0.00 0.00 0.04 0.00 20 1 0.22 0.23 0.00 -0.01 -0.05 0.00 -0.07 -0.14 0.00 40 41 42 BU AG AG Frequencies -- 1641.3863 1691.5895 1739.8213 Red. masses -- 2.4906 5.1069 5.6028 Frc consts -- 3.9535 8.6099 9.9923 IR Inten -- 15.0523 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.00 0.30 0.04 0.00 -0.02 0.19 0.00 2 6 0.12 -0.06 0.00 -0.20 0.05 0.00 0.12 -0.26 0.00 3 6 -0.08 -0.12 0.00 0.16 0.13 0.00 0.03 0.29 0.00 4 6 -0.05 0.16 0.00 -0.30 -0.04 0.00 0.02 -0.19 0.00 5 6 0.12 -0.06 0.00 0.20 -0.05 0.00 -0.12 0.26 0.00 6 1 -0.23 0.37 0.00 0.08 -0.32 0.00 -0.30 0.21 0.00 7 1 0.11 0.45 0.00 0.04 -0.30 0.00 -0.20 -0.32 0.00 8 1 -0.23 0.37 0.00 -0.08 0.32 0.00 0.30 -0.21 0.00 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 10 6 -0.02 -0.02 0.00 0.04 0.06 0.00 -0.02 -0.03 0.00 11 1 -0.01 0.09 0.00 0.00 -0.23 0.00 -0.01 0.07 0.00 12 1 0.03 -0.03 0.00 -0.03 -0.17 0.00 -0.01 -0.06 0.00 13 1 0.13 0.03 0.00 -0.18 -0.01 0.00 0.04 -0.01 0.00 14 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.06 0.00 15 1 0.03 -0.03 0.00 0.03 0.17 0.00 0.01 0.06 0.00 16 6 -0.02 -0.02 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 17 1 -0.01 0.09 0.00 0.00 0.23 0.00 0.01 -0.07 0.00 18 1 0.13 0.03 0.00 0.18 0.01 0.00 -0.04 0.01 0.00 19 6 -0.08 -0.12 0.00 -0.16 -0.13 0.00 -0.03 -0.29 0.00 20 1 0.11 0.45 0.00 -0.04 0.30 0.00 0.20 0.32 0.00 43 44 45 AG BU BU Frequencies -- 1814.1806 1815.0417 3397.7986 Red. masses -- 3.9927 3.9551 1.0629 Frc consts -- 7.7425 7.6768 7.2301 IR Inten -- 0.0000 1.4854 98.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.05 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 8 1 0.02 -0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 9 6 -0.14 -0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 10 6 0.15 0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 11 1 0.11 -0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 12 1 -0.07 0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 13 1 -0.34 0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 14 6 0.14 0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 15 1 0.07 -0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 16 6 -0.15 -0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 17 1 -0.11 0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 18 1 0.34 -0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 19 6 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.04 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 46 47 48 AG BU AG Frequencies -- 3398.5154 3439.0191 3439.0651 Red. masses -- 1.0629 1.0978 1.0978 Frc consts -- 7.2328 7.6495 7.6498 IR Inten -- 0.0000 4.3484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 8 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 0.00 10 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.47 0.07 0.00 -0.15 0.02 0.00 0.15 -0.02 0.00 12 1 -0.17 0.03 0.00 0.67 -0.14 0.00 -0.67 0.14 0.00 13 1 0.16 -0.46 0.00 0.03 -0.09 0.00 -0.03 0.09 0.00 14 6 -0.01 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 15 1 0.17 -0.03 0.00 0.67 -0.14 0.00 0.67 -0.14 0.00 16 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 0.47 -0.07 0.00 -0.15 0.02 0.00 -0.15 0.02 0.00 18 1 -0.16 0.46 0.00 0.03 -0.09 0.00 0.03 -0.09 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 49 50 51 BU AG BU Frequencies -- 3448.4053 3451.9232 3468.4000 Red. masses -- 1.0917 1.0916 1.0985 Frc consts -- 7.6487 7.6636 7.7862 IR Inten -- 0.7998 0.0000 5.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 3 6 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.00 6 1 0.26 0.22 0.00 -0.26 -0.22 0.00 0.47 0.40 0.00 7 1 -0.58 0.20 0.00 0.58 -0.20 0.00 0.32 -0.11 0.00 8 1 0.26 0.22 0.00 0.26 0.22 0.00 0.47 0.40 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.05 -0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 20 1 -0.58 0.20 0.00 -0.58 0.20 0.00 0.32 -0.11 0.00 52 53 54 AG BU AG Frequencies -- 3471.3473 3549.6915 3549.7034 Red. masses -- 1.0995 1.1182 1.1182 Frc consts -- 7.8060 8.3016 8.3016 IR Inten -- 0.0000 0.0050 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.40 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 -0.40 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.05 -0.05 0.00 11 1 0.00 0.00 0.00 -0.49 0.07 0.00 -0.49 0.07 0.00 12 1 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 13 1 0.00 -0.01 0.00 -0.16 0.47 0.00 -0.16 0.47 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 16 6 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 0.05 0.00 17 1 0.00 0.00 0.00 -0.49 0.07 0.00 0.49 -0.07 0.00 18 1 0.00 0.01 0.00 -0.16 0.47 0.00 0.16 -0.47 0.00 19 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 130.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 390.088552634.890923024.97947 X -0.02413 0.99971 0.00000 Y 0.99971 0.02413 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22204 0.03287 0.02863 Rotational constants (GHZ): 4.62649 0.68494 0.59661 Zero-point vibrational energy 465080.1 (Joules/Mol) 111.15682 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.95 120.77 213.16 257.07 378.17 (Kelvin) 428.46 586.15 610.69 672.61 699.07 831.57 944.08 968.67 1016.37 1057.20 1165.68 1241.20 1288.78 1291.38 1410.33 1410.49 1467.59 1494.21 1544.63 1583.23 1590.44 1590.66 1595.71 1735.01 1818.43 1848.91 1864.73 1944.58 2013.39 2042.12 2051.60 2180.36 2251.59 2265.58 2361.59 2433.82 2503.21 2610.20 2611.44 4888.67 4889.70 4947.98 4948.04 4961.48 4966.54 4990.25 4994.49 5107.21 5107.23 Zero-point correction= 0.177140 (Hartree/Particle) Thermal correction to Energy= 0.186032 Thermal correction to Enthalpy= 0.186976 Thermal correction to Gibbs Free Energy= 0.143335 Sum of electronic and zero-point Energies= -382.131127 Sum of electronic and thermal Energies= -382.122235 Sum of electronic and thermal Enthalpies= -382.121290 Sum of electronic and thermal Free Energies= -382.164931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.737 33.566 91.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 28.143 Vibrational 114.959 27.605 23.205 Vibration 1 0.596 1.976 4.710 Vibration 2 0.601 1.960 3.797 Vibration 3 0.618 1.905 2.696 Vibration 4 0.629 1.869 2.342 Vibration 5 0.670 1.741 1.643 Vibration 6 0.691 1.678 1.429 Vibration 7 0.772 1.454 0.936 Vibration 8 0.786 1.417 0.877 Vibration 9 0.825 1.322 0.745 Vibration 10 0.842 1.281 0.694 Vibration 11 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.117612D-65 -65.929549 -151.808396 Total V=0 0.353891D+16 15.548870 35.802596 Vib (Bot) 0.639070D-79 -79.194451 -182.351963 Vib (Bot) 1 0.391501D+01 0.592733 1.364817 Vib (Bot) 2 0.245202D+01 0.389525 0.896914 Vib (Bot) 3 0.136933D+01 0.136509 0.314323 Vib (Bot) 4 0.112464D+01 0.051014 0.117463 Vib (Bot) 5 0.737938D+00 -0.131980 -0.303896 Vib (Bot) 6 0.639401D+00 -0.194226 -0.447223 Vib (Bot) 7 0.435123D+00 -0.361388 -0.832127 Vib (Bot) 8 0.412276D+00 -0.384812 -0.886063 Vib (Bot) 9 0.361569D+00 -0.441809 -1.017303 Vib (Bot) 10 0.342476D+00 -0.465370 -1.071553 Vib (Bot) 11 0.264186D+00 -0.578090 -1.331101 Vib (V=0) 0.192295D+03 2.283967 5.259028 Vib (V=0) 1 0.444681D+01 0.648048 1.492186 Vib (V=0) 2 0.300248D+01 0.477480 1.099439 Vib (V=0) 3 0.195776D+01 0.291760 0.671802 Vib (V=0) 4 0.173078D+01 0.238241 0.548571 Vib (V=0) 5 0.139138D+01 0.143445 0.330294 Vib (V=0) 6 0.131169D+01 0.117830 0.271313 Vib (V=0) 7 0.116282D+01 0.065513 0.150849 Vib (V=0) 8 0.114805D+01 0.059961 0.138066 Vib (V=0) 9 0.111703D+01 0.048067 0.110678 Vib (V=0) 10 0.110604D+01 0.043773 0.100790 Vib (V=0) 11 0.106550D+01 0.027555 0.063448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583126D+08 7.765762 17.881328 Rotational 0.315603D+06 5.499141 12.662239 Title Card Required IR Spectrum 333333333 11 1 1 1 111 111 111111111111 544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X XXX X X XX XXX XX X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019796 0.000000000 -0.000045547 2 6 -0.000034427 0.000000000 0.000010838 3 6 0.000018406 0.000000000 -0.000002492 4 6 0.000019796 0.000000000 0.000045547 5 6 0.000034427 0.000000000 -0.000010838 6 1 0.000001279 0.000000000 -0.000004745 7 1 -0.000007902 0.000000000 0.000003796 8 1 -0.000001279 0.000000000 0.000004745 9 6 -0.000036721 0.000000000 -0.000041443 10 6 0.000011637 0.000000000 -0.000002813 11 1 0.000008881 0.000000000 0.000013228 12 1 -0.000002926 0.000000000 0.000008566 13 1 -0.000004776 0.000000000 0.000007229 14 6 0.000036721 0.000000000 0.000041443 15 1 0.000002926 0.000000000 -0.000008566 16 6 -0.000011637 0.000000000 0.000002813 17 1 -0.000008881 0.000000000 -0.000013228 18 1 0.000004776 0.000000000 -0.000007229 19 6 -0.000018406 0.000000000 0.000002492 20 1 0.000007902 0.000000000 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045547 RMS 0.000016161 Leave Link 716 at Wed Jun 09 08:44:38 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035477 RMS 0.000010163 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00236 0.00246 0.01720 0.01858 0.02020 Eigenvalues --- 0.02350 0.02453 0.02547 0.02574 0.02614 Eigenvalues --- 0.02825 0.02854 0.02888 0.03554 0.03566 Eigenvalues --- 0.04385 0.04388 0.12268 0.12296 0.12762 Eigenvalues --- 0.12790 0.12991 0.13280 0.13572 0.14551 Eigenvalues --- 0.15470 0.15479 0.18751 0.19663 0.20856 Eigenvalues --- 0.21404 0.21706 0.22474 0.23747 0.30407 Eigenvalues --- 0.36018 0.37600 0.41575 0.41598 0.41939 Eigenvalues --- 0.41941 0.41952 0.41999 0.42282 0.42398 Eigenvalues --- 0.43150 0.43216 0.46360 0.46553 0.50462 Eigenvalues --- 0.50596 0.55784 0.70247 0.702891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 23.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 0.00001 0.00000 0.00003 0.00003 2.68562 R2 2.83007 -0.00003 0.00000 -0.00012 -0.00012 2.82995 R3 2.68804 0.00001 0.00000 0.00001 0.00001 2.68805 R4 2.64972 0.00002 0.00000 0.00004 0.00004 2.64976 R5 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R6 2.68804 0.00001 0.00000 0.00001 0.00001 2.68805 R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R8 2.68559 0.00001 0.00000 0.00003 0.00003 2.68562 R9 2.83007 -0.00003 0.00000 -0.00012 -0.00012 2.82995 R10 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R11 2.64972 0.00002 0.00000 0.00004 0.00004 2.64976 R12 2.54030 0.00002 0.00000 0.00002 0.00002 2.54032 R13 2.07947 0.00001 0.00000 0.00002 0.00002 2.07949 R14 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R15 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R16 2.07947 0.00001 0.00000 0.00002 0.00002 2.07949 R17 2.54030 0.00002 0.00000 0.00002 0.00002 2.54032 R18 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R19 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.14744 0.00000 0.00000 -0.00004 -0.00004 2.14740 A2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A3 2.07994 0.00000 0.00000 0.00004 0.00004 2.07997 A4 2.10935 -0.00001 0.00000 -0.00003 -0.00003 2.10932 A5 2.09029 0.00000 0.00000 0.00001 0.00001 2.09029 A6 2.08355 0.00000 0.00000 0.00003 0.00003 2.08357 A7 2.11802 0.00001 0.00000 0.00003 0.00003 2.11805 A8 2.08792 -0.00001 0.00000 -0.00005 -0.00005 2.08787 A9 2.07725 0.00000 0.00000 0.00002 0.00002 2.07727 A10 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A11 2.07994 0.00000 0.00000 0.00004 0.00004 2.07997 A12 2.14744 0.00000 0.00000 -0.00004 -0.00004 2.14740 A13 2.09029 0.00000 0.00000 0.00001 0.00001 2.09029 A14 2.10935 -0.00001 0.00000 -0.00003 -0.00003 2.10932 A15 2.08355 0.00000 0.00000 0.00003 0.00003 2.08357 A16 2.20947 0.00004 0.00000 0.00019 0.00019 2.20966 A17 1.99725 -0.00002 0.00000 -0.00006 -0.00006 1.99719 A18 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 A19 2.14059 0.00002 0.00000 0.00013 0.00013 2.14072 A20 2.11583 -0.00001 0.00000 -0.00010 -0.00010 2.11573 A21 2.02676 0.00000 0.00000 -0.00003 -0.00003 2.02673 A22 1.99725 -0.00002 0.00000 -0.00006 -0.00006 1.99719 A23 2.20947 0.00004 0.00000 0.00019 0.00019 2.20966 A24 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 A25 2.14059 0.00002 0.00000 0.00013 0.00013 2.14072 A26 2.11583 -0.00001 0.00000 -0.00010 -0.00010 2.11573 A27 2.02676 0.00000 0.00000 -0.00003 -0.00003 2.02673 A28 2.11802 0.00001 0.00000 0.00003 0.00003 2.11805 A29 2.07725 0.00000 0.00000 0.00002 0.00002 2.07727 A30 2.08792 -0.00001 0.00000 -0.00005 -0.00005 2.08787 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.077341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 ! ! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 ! ! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.857 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.0174 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 ! ! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 ! ! A14 A(4,5,19) 120.857 -DE/DX = 0.0 ! ! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 ! ! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 ! ! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 ! ! A19 A(9,10,11) 122.647 -DE/DX = 0.0 ! ! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 ! ! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 ! ! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 ! ! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 ! ! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 ! ! A25 A(14,16,17) 122.647 -DE/DX = 0.0 ! ! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 ! ! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 ! ! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 ! ! A29 A(1,19,20) 119.0174 -DE/DX = 0.0 ! ! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 09 08:44:40 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l9999.exe) 1|1|UNPC-UNK|Freq|RB3LYP|STO-3G|C10H10|PCUSER|09-Jun-2004|0||#P B3LYP/ STO-3G GUESS=READ FREQ GEOM=ALLCHECK||Title Card Required||0,1|C,-1.26 65282314,0.,-0.6759234384|C,-1.1952729704,0.,0.7434426948|C,0.04296689 5,0.,1.4013577942|C,1.2665282314,0.,0.6759234384|C,1.1952729704,0.,-0. 7434426948|H,-2.1195673318,0.,1.3354294411|H,0.074520287,0.,2.49956686 45|H,2.1195673318,0.,-1.3354294411|C,2.5613291298,0.,1.4284632991|C,3. 7965105345,0.,0.8980075471|H,3.9756208258,0.,-0.1832480927|H,2.4514372 375,0.,2.5233689466|H,4.688629921,0.,1.5350627896|C,-2.5613291298,0.,- 1.4284632991|H,-2.4514372375,0.,-2.5233689466|C,-3.7965105345,0.,-0.89 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0.00213107,0.,0.00156042,0.00051995,0.,0.00012395,-0.00013151,0.,0.000 02814,-0.00003035,0.,-0.00005792,0.00006365,0.,0.00005812,-0.00933110, 0.,-0.40643482,0.01028511,0.,0.41847551||0.00001980,0.,0.00004555,0.00 003443,0.,-0.00001084,-0.00001841,0.,0.00000249,-0.00001980,0.,-0.0000 4555,-0.00003443,0.,0.00001084,-0.00000128,0.,0.00000474,0.00000790,0. ,-0.00000380,0.00000128,0.,-0.00000474,0.00003672,0.,0.00004144,-0.000 01164,0.,0.00000281,-0.00000888,0.,-0.00001323,0.00000293,0.,-0.000008 57,0.00000478,0.,-0.00000723,-0.00003672,0.,-0.00004144,-0.00000293,0. ,0.00000857,0.00001164,0.,-0.00000281,0.00000888,0.,0.00001323,-0.0000 0478,0.,0.00000723,0.00001841,0.,-0.00000249,-0.00000790,0.,0.00000380 |||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 12 minutes 20.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 09 08:44:42 2004. cclib-1.1/data/Gaussian/basicGaussian03/dvb_sp_basis_b.log0000664000175000017500000012635012106006177023420 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g03 Input=dvb_sp_basis_b.gjf Output=dvb_sp_basis_b.log Initial command: /home/no228/Tools/g03/l1.exe /home/no228/Tools/cclib/cclib/data/Gaussian/basicGaussian03/Gau-6498.inp -scrdir=/home/no228/Tools/cclib/cclib/data/Gaussian/basicGaussian03/ Entering Link 1 = /home/no228/Tools/g03/l1.exe PID= 6499. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 13-Sep-2006 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------ #p rb3lyp/sto-3g gfprint ------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Sep 13 20:03:26 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Wed Sep 13 20:03:26 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Wed Sep 13 20:03:26 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l301.exe) Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.509245180887 -2.664678876651 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.509245180887 -2.664678876651 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C2 Shell 3 S 3 bf 6 - 6 -2.012089480061 -1.739870262435 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C2 Shell 4 SP 3 bf 7 - 10 -2.012089480061 -1.739870262435 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C3 Shell 5 S 3 bf 11 - 11 -2.504706840927 0.863658865294 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C3 Shell 6 SP 3 bf 12 - 15 -2.504706840927 0.863658865294 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C4 Shell 7 S 3 bf 16 - 16 -0.509245180887 2.664678876651 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C4 Shell 8 SP 3 bf 17 - 20 -0.509245180887 2.664678876651 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C5 Shell 9 S 3 bf 21 - 21 2.012089480061 1.739870262435 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C5 Shell 10 SP 3 bf 22 - 25 2.012089480061 1.739870262435 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H6 Shell 11 S 3 bf 26 - 26 -3.598858657644 -3.075710659440 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H7 Shell 12 S 3 bf 27 - 27 -4.468771508880 1.536663462131 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H8 Shell 13 S 3 bf 28 - 28 3.598858657644 3.075710659440 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C9 Shell 14 S 3 bf 29 - 29 -1.140887785729 5.423356707575 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C9 Shell 15 SP 3 bf 30 - 33 -1.140887785729 5.423356707575 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C10 Shell 16 S 3 bf 34 - 34 0.509245180887 7.354723273536 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C10 Shell 17 SP 3 bf 35 - 38 0.509245180887 7.354723273536 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H11 Shell 18 S 3 bf 39 - 39 2.560893199499 7.071380716022 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H12 Shell 19 S 3 bf 40 - 40 -3.178338198249 5.839264105385 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H13 Shell 20 S 3 bf 41 - 41 -0.139893763934 9.321961376603 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C14 Shell 21 S 3 bf 42 - 42 1.140887785729 -5.423356707575 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C14 Shell 22 SP 3 bf 43 - 46 1.140887785729 -5.423356707575 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H15 Shell 23 S 3 bf 47 - 47 3.178338198249 -5.839264105385 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C16 Shell 24 S 3 bf 48 - 48 -0.509245180887 -7.354723273536 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C16 Shell 25 SP 3 bf 49 - 52 -0.509245180887 -7.354723273536 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H17 Shell 26 S 3 bf 53 - 53 -2.560893199499 -7.071380716022 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H18 Shell 27 S 3 bf 54 - 54 0.139893763934 -9.321961376603 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C19 Shell 28 S 3 bf 55 - 55 2.504706840927 -0.863658865294 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C19 Shell 29 SP 3 bf 56 - 59 2.504706840927 -0.863658865294 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H20 Shell 30 S 3 bf 60 - 60 4.468771508880 -1.536663462131 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Sep 13 20:03:27 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Wed Sep 13 20:03:28 2006, MaxMem= 13107200 cpu: 0.9 (Enter /home/no228/Tools/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Sep 13 20:03:29 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.333246093853 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Wed Sep 13 20:03:30 2006, MaxMem= 13107200 cpu: 0.4 (Enter /home/no228/Tools/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.226228802792 DIIS: error= 2.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.226228802792 IErMin= 1 ErrMin= 2.16D-02 ErrMax= 2.16D-02 EMaxC= 1.00D-01 BMatC= 5.61D-02 BMatP= 5.61D-02 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.58D-03 MaxDP=1.13D-01 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: E= -382.271798746614 Delta-E= -0.045569943822 Rises=F Damp=T DIIS: error= 4.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.271798746614 IErMin= 2 ErrMin= 4.94D-03 ErrMax= 4.94D-03 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 5.61D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 Coeff-Com: -0.273D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.260D+00 0.126D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.52D-02 DE=-4.56D-02 OVMax= 3.03D-02 Cycle 3 Pass 1 IDiag 1: E= -382.306225512504 Delta-E= -0.034426765890 Rises=F Damp=F DIIS: error= 5.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.306225512504 IErMin= 2 ErrMin= 4.94D-03 ErrMax= 5.86D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 3.56D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 Coeff-Com: -0.170D+00 0.730D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.160D+00 0.687D+00 0.473D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=2.57D-02 DE=-3.44D-02 OVMax= 1.98D-02 Cycle 4 Pass 1 IDiag 1: E= -382.308027387917 Delta-E= -0.001801875412 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308027387917 IErMin= 4 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: -0.119D-01 0.461D-01 0.254D+00 0.712D+00 Coeff-En: 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.116D-01 0.452D-01 0.251D+00 0.716D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=7.38D-03 DE=-1.80D-03 OVMax= 6.35D-03 Cycle 5 Pass 1 IDiag 1: E= -382.308241012896 Delta-E= -0.000213624980 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308241012896 IErMin= 5 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.947D-03 0.167D-02 0.127D+00 0.402D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.943D-03 0.166D-02 0.127D+00 0.401D+00 0.472D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=9.04D-04 DE=-2.14D-04 OVMax= 8.34D-04 Cycle 6 Pass 1 IDiag 1: E= -382.308251112888 Delta-E= -0.000010099992 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308251112888 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 8.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.384D-03 0.238D-01 0.735D-01 0.109D+00 0.794D+00 Coeff: 0.140D-04-0.384D-03 0.238D-01 0.735D-01 0.109D+00 0.794D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=6.55D-05 DE=-1.01D-05 OVMax= 1.32D-04 SCF Done: E(RB+HF-LYP) = -382.308251113 A.U. after 6 cycles Convg = 0.5258D-05 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473252509D+02 PE=-1.776415411581D+03 EE= 5.723605063305D+02 Leave Link 502 at Wed Sep 13 20:03:40 2006, MaxMem= 13107200 cpu: 5.1 (Enter /home/no228/Tools/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02018 -10.02014 -10.00815 -10.00815 -10.00676 Alpha occ. eigenvalues -- -10.00675 -10.00602 -10.00588 -9.99235 -9.99235 Alpha occ. eigenvalues -- -0.80948 -0.75399 -0.71797 -0.69976 -0.66750 Alpha occ. eigenvalues -- -0.58868 -0.55891 -0.53167 -0.51016 -0.45745 Alpha occ. eigenvalues -- -0.43937 -0.41059 -0.39795 -0.39608 -0.37396 Alpha occ. eigenvalues -- -0.35115 -0.34730 -0.32449 -0.31126 -0.29278 Alpha occ. eigenvalues -- -0.28745 -0.26355 -0.21245 -0.19503 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09039 0.11060 0.18220 0.27254 Alpha virt. eigenvalues -- 0.33223 0.34072 0.37938 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43965 0.45276 0.47827 Alpha virt. eigenvalues -- 0.52625 0.54583 0.57602 0.59946 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71723 0.77957 0.79460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778684 0.488321 -0.027149 -0.009776 -0.026979 -0.024564 2 C 0.488321 4.810599 0.508964 -0.026979 -0.010505 0.387879 3 C -0.027149 0.508964 4.815058 0.488802 -0.030711 -0.025275 4 C -0.009776 -0.026979 0.488802 4.778684 0.488321 0.001331 5 C -0.026979 -0.010505 -0.030711 0.488321 4.810599 0.000032 6 H -0.024564 0.387879 -0.025275 0.001331 0.000032 0.587018 7 H 0.001335 -0.025206 0.387924 -0.025304 0.001342 -0.003826 8 H 0.001331 0.000032 0.001346 -0.024564 0.387879 0.000002 9 C 0.000016 0.000818 -0.028765 0.411857 -0.024072 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026069 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411857 -0.024072 0.000749 0.000016 0.000818 -0.003040 15 H -0.026069 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000608 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488802 -0.030711 -0.011066 -0.027149 0.508964 0.001346 20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387924 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025304 -0.024564 0.411857 -0.023794 -0.003533 -0.026069 5 C 0.001342 0.387879 -0.024072 -0.003969 -0.000563 0.001086 6 H -0.003826 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588900 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.587018 -0.003040 -0.000608 0.000563 0.000019 9 C -0.003903 -0.003040 4.798313 0.586090 -0.023816 0.386255 10 C 0.000029 -0.000608 0.586090 4.849862 0.385952 -0.027660 11 H 0.000001 0.000563 -0.023816 0.385952 0.586732 0.002044 12 H 0.001033 0.000019 0.386255 -0.027660 0.002044 0.595438 13 H -0.000002 -0.000017 -0.024045 0.388264 -0.023726 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025275 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003826 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411857 -0.026069 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024072 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000608 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388264 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023726 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583939 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798313 0.386255 0.586090 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595438 -0.027660 0.002044 -0.005090 16 C 0.000000 0.586090 -0.027660 4.849862 0.385952 0.388264 17 H 0.000000 -0.023816 0.002044 0.385952 0.586732 -0.023726 18 H 0.000000 -0.024045 -0.005090 0.388264 -0.023726 0.583939 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488802 -0.025304 2 C -0.030711 0.001342 3 C -0.011066 0.000039 4 C -0.027149 0.001335 5 C 0.508964 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025275 -0.003826 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815058 0.387924 20 H 0.387924 0.588900 Mulliken atomic charges: 1 1 C -0.004495 2 C -0.077072 3 C -0.076618 4 C -0.004495 5 C -0.077072 6 H 0.079189 7 H 0.077679 8 H 0.079189 9 C -0.076428 10 C -0.154855 11 H 0.076344 12 H 0.076902 13 H 0.079355 14 C -0.076428 15 H 0.076902 16 C -0.154855 17 H 0.076344 18 H 0.079355 19 C -0.076618 20 H 0.077679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004495 2 C 0.002117 3 C 0.001062 4 C -0.004495 5 C 0.002117 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000473 10 C 0.000844 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000473 15 H 0.000000 16 C 0.000844 17 H 0.000000 18 H 0.000000 19 C 0.001062 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1861.7290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2218 YY= -50.7209 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9675 YY= 2.4684 ZZ= -5.4360 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0987 YYYY= -1862.0333 ZZZZ= -47.6115 XXXY= 13.8173 XXXZ= 0.0000 YYYX= 8.0829 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7193 XXZZ= -72.2590 YYZZ= -367.5334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288870D+02 E-N=-1.776414334272D+03 KE= 3.758473252509D+02 Symmetry AG KE= 1.814054625885D+02 Symmetry BG KE= 7.823288386109D+00 Symmetry AU KE= 4.696947289901D+00 Symmetry BU KE= 1.819216269864D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Sep 13 20:03:41 2006, MaxMem= 13107200 cpu: 0.2 (Enter /home/no228/Tools/g03/l9999.exe) 1\1\GINC-SANDWI\SP\RB3LYP\STO-3G\C10H10\NO228\13-Sep-2006\0\\#P RB3LYP /STO-3G GFPRINT\\Notitle\\0,1\C\C,1,1.42115359\C,2,1.4021734,1,120.857 04891\C,3,1.42244766,2,121.35373441,1,0.,0\C,4,1.42115359,3,117.789216 68,2,0.,0\H,2,1.09761941,1,119.76455629,5,180.,0\H,3,1.09866227,2,119. 62884041,1,180.,0\H,5,1.09761941,4,119.76455629,3,180.,0\C,4,1.4976066 3,3,119.17161712,2,180.,0\C,9,1.34426798,4,126.5934113,3,180.,0\H,10,1 .09599008,9,122.64703396,4,0.,0\H,9,1.10040656,4,114.43382075,3,0.,0\H ,10,1.09622825,9,121.22829314,4,180.,0\C,1,1.49760663,2,123.0391662,3, 180.,0\H,14,1.10040656,1,114.43382075,2,180.,0\C,14,1.34426798,1,126.5 934113,2,0.,0\H,16,1.09599008,14,122.64703396,1,0.,0\H,16,1.09622825,1 4,121.22829314,1,180.,0\C,5,1.4021734,4,120.85704891,3,0.,0\H,19,1.098 66227,5,119.62884041,4,180.,0\\Version=x86-Linux-G03RevB.04\State=1-AG \HF=-382.3082511\RMSD=5.258e-06\Dipole=0.,0.,0.\PG=C02H [SGH(C10H10)]\ \@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 13 20:03:42 2006. cclib-1.1/data/Gaussian/basicGaussian03/dvb_un_sp.gjf0000664000175000017500000000251012106006177022414 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym Notitle 1 2 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180.cclib-1.1/data/Gaussian/basicGaussian03/water_mp2.com0000664000175000017500000000014412106006177022346 0ustar noelnoel00000000000000#P MP2/STO-3G Density Pop=(Full,NaturalOrbitals) Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/dvb_un_sp_b.log0000664000175000017500000161531312106006177022744 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g03 Input=dvb_un_sp.gjf Output=dvb_un_sp.log Initial command: /home/no228/Tools/g03/l1.exe /home/no228/Tools/cclib/cclib/data/Gaussian/basicGaussian03/tmp/Gau-23028.inp -scrdir=/home/no228/Tools/cclib/cclib/data/Gaussian/basicGaussian03/tmp/ Entering Link 1 = /home/no228/Tools/g03/l1.exe PID= 23029. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 28-Aug-2006 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) --------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5/1,2,3; 4/7=2/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Aug 28 16:45:06 2006, MaxMem= 13107200 cpu: 0.1 (Enter /home/no228/Tools/g03/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Mon Aug 28 16:45:06 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10(1+,2) Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Mon Aug 28 16:45:06 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 There are 25 symmetry adapted basis functions of AG symmetry. 1 1 16 16 1 2 2 17 17 2 3 3 -18 -18 3 4 4 -19 -19 4 5 6 21 21 6 6 7 22 22 7 7 8 -23 -23 8 8 9 -24 -24 9 9 11 55 55 11 10 12 56 56 12 11 13 -57 -57 13 12 14 -58 -58 14 13 26 28 28 26 14 27 60 60 27 15 29 42 42 29 16 30 43 43 30 17 31 -44 -44 31 18 32 -45 -45 32 19 34 48 48 34 20 35 49 49 35 21 36 -50 -50 36 22 37 -51 -51 37 23 39 53 53 39 24 40 47 47 40 25 41 54 54 41 There are 5 symmetry adapted basis functions of BG symmetry. 26 5 -20 -20 5 27 10 -25 -25 10 28 15 -59 -59 15 29 33 -46 -46 33 30 38 -52 -52 38 There are 5 symmetry adapted basis functions of AU symmetry. 31 5 20 20 5 32 10 25 25 10 33 15 59 59 15 34 33 46 46 33 35 38 52 52 38 There are 25 symmetry adapted basis functions of BU symmetry. 36 1 -16 -16 1 37 2 -17 -17 2 38 3 18 18 3 39 4 19 19 4 40 6 -21 -21 6 41 7 -22 -22 7 42 8 23 23 8 43 9 24 24 9 44 11 -55 -55 11 45 12 -56 -56 12 46 13 57 57 13 47 14 58 58 14 48 26 -28 -28 26 49 27 -60 -60 27 50 29 -42 -42 29 51 30 -43 -43 30 52 31 44 44 31 53 32 45 45 32 54 34 -48 -48 34 55 35 -49 -49 35 56 36 50 50 36 57 37 51 51 37 58 39 -53 -53 39 59 40 -47 -47 40 60 41 -54 -54 41 Order= 1 4 2 3 Reordered character table: 1 2 3 4 1 1 1 1 1 2 1 -1 1 -1 3 1 -1 -1 1 4 1 1 -1 -1 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 34 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Mon Aug 28 16:45:07 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 13010916 working-precision words and 438 shell-pairs *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00 7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00 8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00 9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283361D-02 0.000000D+00 12 0.159334D-02 0.563300D-01 -0.543522D-01 0.636284D-01 0.000000D+00 13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00 14 -0.283361D-02 -0.636284D-01 0.675905D-01 -0.557536D-01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 16 0.000000D+00 0.298192D-03 -0.152806D-03 0.799573D-03 0.000000D+00 17 0.298192D-03 0.216835D-01 -0.665587D-02 0.348275D-01 0.000000D+00 18 0.152806D-03 0.665587D-02 0.604780D-02 0.114792D-01 0.000000D+00 19 -0.799573D-03 -0.348275D-01 0.114792D-01 -0.518246D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02 21 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00 22 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00 23 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00 24 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 26 0.503522D-02 0.922542D-01 -0.119236D+00 -0.119301D-01 0.000000D+00 27 0.802831D-04 0.592140D-02 -0.754660D-02 0.636917D-02 0.000000D+00 28 0.794271D-04 0.588177D-02 0.465100D-02 0.864138D-02 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.256747D-03 -0.113796D-03 0.557764D-03 0.000000D+00 31 0.000000D+00 0.113796D-03 0.314736D-04 0.250292D-03 0.000000D+00 32 0.000000D+00 -0.557764D-03 0.250292D-03 -0.114425D-02 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.701408D-05 0.000000D+00 0.186031D-04 0.000000D+00 36 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 0.000000D+00 37 0.000000D+00 -0.186031D-04 0.000000D+00 -0.472363D-04 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 39 0.000000D+00 0.231864D-04 0.109580D-04 0.520008D-04 0.000000D+00 40 0.000000D+00 0.819693D-04 -0.701735D-04 0.161827D-03 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.295675D-01 0.110071D-01 -0.480731D-01 0.000000D+00 43 0.295675D-01 0.317716D+00 0.785799D-01 -0.343195D+00 0.000000D+00 44 -0.110071D-01 -0.785799D-01 0.153182D+00 0.108326D+00 0.000000D+00 45 0.480731D-01 0.343195D+00 0.108326D+00 -0.295123D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00 47 0.490723D-02 0.905674D-01 0.758840D-01 -0.902554D-01 0.000000D+00 48 0.000000D+00 0.115899D-02 -0.594607D-03 -0.273811D-02 0.000000D+00 49 0.115899D-02 0.468872D-01 -0.150872D-01 -0.694748D-01 0.000000D+00 50 0.594607D-03 0.150872D-01 0.137702D-01 -0.244691D-01 0.000000D+00 51 0.273811D-02 0.694748D-01 -0.244691D-01 -0.935939D-01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01 53 0.733595D-03 0.245234D-01 -0.209661D-01 -0.300936D-01 0.000000D+00 54 0.577498D-04 0.481999D-02 -0.451550D-03 -0.813884D-02 0.000000D+00 55 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00 56 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00 57 -0.437662D-01 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0.888093D-02 -0.413135D-01 0.000000D+00 19 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 21 0.000000D+00 0.379395D-03 0.768273D-03 0.664332D-03 0.000000D+00 22 0.379395D-03 0.248323D-01 0.303413D-01 0.262364D-01 0.000000D+00 23 -0.768273D-03 -0.303413D-01 -0.303857D-01 -0.345246D-01 0.000000D+00 24 -0.664332D-03 -0.262364D-01 -0.345246D-01 -0.203131D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.954059D-02 26 0.611774D-01 0.486379D+00 -0.355456D+00 -0.299245D+00 0.000000D+00 27 0.526789D-02 0.952947D-01 -0.739469D-01 0.986247D-01 0.000000D+00 28 0.109519D-04 0.173132D-02 0.237371D-02 0.203723D-02 0.000000D+00 29 0.000000D+00 0.247945D-05 0.108466D-05 0.891836D-05 0.000000D+00 30 0.247945D-05 0.157362D-02 0.377339D-03 0.310257D-02 0.000000D+00 31 -0.108466D-05 -0.377339D-03 0.431168D-03 -0.765021D-03 0.000000D+00 32 -0.891836D-05 -0.310257D-02 -0.765021D-03 -0.576598D-02 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0.518029D-02 0.684169D-02 -0.540356D-02 0.000000D+00 48 0.000000D+00 0.118780D-03 0.897748D-04 -0.335412D-03 0.000000D+00 49 0.118780D-03 0.129682D-01 0.572733D-02 -0.213982D-01 0.000000D+00 50 -0.897748D-04 -0.572733D-02 0.206385D-02 0.100423D-01 0.000000D+00 51 0.335412D-03 0.213982D-01 0.100423D-01 -0.327678D-01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02 53 0.747903D-03 0.248392D-01 -0.379959D-02 -0.369122D-01 0.000000D+00 54 0.326131D-05 0.830279D-03 0.428411D-03 -0.150942D-02 0.000000D+00 55 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00 56 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00 57 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00 58 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01 60 0.855323D-04 0.616121D-02 0.102420D-01 0.321137D-03 0.000000D+00 11 12 13 14 15 11 0.100000D+01 12 0.248362D+00 0.100000D+01 13 0.000000D+00 0.000000D+00 0.100000D+01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 16 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00 17 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00 18 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00 19 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 21 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00 22 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00 23 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00 24 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01 26 0.531595D-02 0.959187D-01 -0.331767D-01 -0.119449D+00 0.000000D+00 27 0.610287D-01 0.485781D+00 -0.439215D+00 0.150501D+00 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0.000000D+00 0.760032D+00 48 0.000000D+00 -0.244243D-02 0.158911D+02 49 0.000000D+00 -0.146794D-01 -0.858900D-01 0.472250D+00 50 0.000000D+00 0.134605D-02 0.000000D+00 0.000000D+00 0.147773D+01 51 0.000000D+00 0.553174D-03 0.000000D+00 0.000000D+00 0.000000D+00 52 0.900932D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.255078D+00 54 0.000000D+00 -0.109601D-01 -0.107361D-01 0.104840D+00 0.806433D-01 55 0.000000D+00 -0.112977D-02 0.000000D+00 -0.117221D-04 -0.158552D-04 56 0.000000D+00 -0.116084D-01 -0.117221D-04 -0.173240D-02 -0.119171D-02 57 0.000000D+00 -0.124591D-02 0.158552D-04 0.119171D-02 0.339258D-03 58 0.000000D+00 0.920257D-02 0.341468D-04 0.256654D-02 0.179413D-02 59 -0.401247D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.101652D-02 51 52 53 54 55 51 0.147773D+01 52 0.000000D+00 0.147773D+01 53 0.352275D-01 0.000000D+00 0.760032D+00 54 -0.244392D+00 0.000000D+00 -0.773196D-02 0.760032D+00 55 -0.341468D-04 0.000000D+00 -0.676765D-05 -0.101874D-05 0.158911D+02 56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.179413D-02 0.000000D+00 0.661029D-03 0.107480D-03 0.000000D+00 58 0.337016D-02 0.000000D+00 0.810069D-03 0.384426D-03 0.000000D+00 59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.242052D+00 -0.829415D-01 0.000000D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 13014961 working-precision words and 418 shell-pairs ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 -0.140200D-01 -0.162277D+00 0.198059D+02 4 0.471856D-01 0.541674D+00 -0.201550D-01 0.199906D+02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635086D+00 0.000000D+00 7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00 8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00 9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864170D-01 0.000000D+00 12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00 13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00 14 -0.885226D-01 -0.122831D+01 0.130933D+01 -0.108327D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00 16 0.000000D+00 0.906582D-02 -0.469286D-02 0.245612D-01 0.000000D+00 17 0.906582D-02 0.408892D+00 -0.126001D+00 0.659039D+00 0.000000D+00 18 0.469286D-02 0.126001D+00 0.117466D+00 0.218469D+00 0.000000D+00 19 -0.245612D-01 -0.659039D+00 0.218469D+00 -0.982558D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00 21 0.000000D+00 0.469378D-01 0.358494D-01 0.105288D+00 0.000000D+00 22 0.479473D-01 0.105816D+01 0.512786D+00 0.149562D+01 0.000000D+00 23 -0.367261D-01 -0.511730D+00 0.156875D+00 -0.793536D+00 0.000000D+00 24 -0.107534D+00 -0.150337D+01 -0.800086D+00 -0.189795D+01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 26 0.158720D+00 0.162462D+01 -0.205470D+01 -0.123208D+00 0.000000D+00 27 0.245396D-02 0.110068D+00 -0.138670D+00 0.119276D+00 0.000000D+00 28 0.242611D-02 0.109131D+00 0.843140D-01 0.160840D+00 0.000000D+00 29 0.000000D+00 0.215133D-05 -0.179533D-05 0.881093D-05 0.000000D+00 30 0.233225D-05 0.490459D-02 -0.217654D-02 0.107006D-01 0.000000D+00 31 0.194760D-05 0.217389D-02 0.580867D-03 0.481102D-02 0.000000D+00 32 -0.954726D-05 -0.106180D-01 0.477909D-02 -0.219088D-01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.137554D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.132427D-03 -0.219563D-05 0.348641D-03 0.000000D+00 36 0.000000D+00 -0.222384D-05 0.407313D-04 -0.716611D-05 0.000000D+00 37 0.000000D+00 -0.353709D-03 0.456794D-05 -0.893923D-03 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358946D-04 39 0.000000D+00 0.429729D-03 0.194183D-03 0.958797D-03 0.000000D+00 40 0.197281D-05 0.153863D-02 -0.130800D-02 0.304155D-02 0.000000D+00 41 0.000000D+00 0.565582D-05 0.000000D+00 0.153446D-04 0.000000D+00 42 0.275498D-05 0.871284D+00 0.323715D+00 -0.141808D+01 0.000000D+00 43 0.933083D+00 0.574658D+01 0.136322D+01 -0.612848D+01 0.000000D+00 44 -0.347853D+00 -0.152593D+01 0.257206D+01 0.202384D+01 0.000000D+00 45 0.151877D+01 0.640715D+01 0.191743D+01 -0.543708D+01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 47 0.154126D+00 0.151331D+01 0.118850D+01 -0.148115D+01 0.000000D+00 48 0.000000D+00 0.309959D-01 -0.160574D-01 -0.740495D-01 0.000000D+00 49 0.354103D-01 0.793816D+00 -0.231531D+00 -0.117078D+01 0.000000D+00 50 0.183587D-01 0.286408D+00 0.216234D+00 -0.458516D+00 0.000000D+00 51 0.846188D-01 0.119742D+01 -0.385600D+00 -0.160640D+01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 53 0.226866D-01 0.393415D+00 -0.318172D+00 -0.471576D+00 0.000000D+00 54 0.174398D-02 0.794214D-01 -0.652835D-02 -0.132540D+00 0.000000D+00 55 0.117638D-04 0.109966D+01 0.135329D+01 0.122499D+01 0.000000D+00 56 0.112736D+01 0.677080D+01 0.528006D+01 0.504835D+01 0.000000D+00 57 -0.139025D+01 -0.568100D+01 -0.193968D+01 -0.531651D+01 0.000000D+00 58 -0.125271D+01 -0.481344D+01 -0.484556D+01 -0.814097D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 60 0.161141D+00 0.162216D+01 0.194096D+01 0.647072D+00 0.000000D+00 6 7 8 9 10 6 0.474100D+02 7 0.760903D+01 0.189070D+02 8 0.891185D-01 0.104080D+01 0.190332D+02 9 0.504368D-01 0.585976D+00 -0.136843D+00 0.191747D+02 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02 11 0.166037D-04 0.115330D+01 -0.352422D+00 0.188065D+01 0.000000D+00 12 0.115691D+01 0.681260D+01 -0.104291D+01 0.728290D+01 0.000000D+00 13 0.360069D+00 0.169456D+01 0.341422D+01 0.220330D+01 0.000000D+00 14 -0.188531D+01 -0.717749D+01 0.150680D+01 -0.602559D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 16 0.000000D+00 0.479473D-01 0.367261D-01 0.107534D+00 0.000000D+00 17 0.469378D-01 0.105816D+01 0.511730D+00 0.150337D+01 0.000000D+00 18 -0.358494D-01 -0.512786D+00 0.156875D+00 -0.800086D+00 0.000000D+00 19 -0.105288D+00 -0.149562D+01 -0.793536D+00 -0.189795D+01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 21 0.000000D+00 0.113382D-01 0.231892D-01 0.200588D-01 0.000000D+00 22 0.113382D-01 0.467926D+00 0.573819D+00 0.495823D+00 0.000000D+00 23 -0.231892D-01 -0.573819D+00 -0.575757D+00 -0.656673D+00 0.000000D+00 24 -0.200588D-01 -0.495823D+00 -0.656673D+00 -0.381241D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.162887D+00 26 0.188323D+01 0.801196D+01 -0.530559D+01 -0.461682D+01 0.000000D+00 27 0.161924D+00 0.160182D+01 -0.110854D+01 0.169940D+01 0.000000D+00 28 0.323425D-03 0.324190D-01 0.445528D-01 0.383046D-01 0.000000D+00 29 0.000000D+00 0.661693D-04 0.293777D-04 0.240470D-03 0.000000D+00 30 0.701270D-04 0.293692D-01 0.788360D-02 0.575878D-01 0.000000D+00 31 -0.308420D-04 -0.612566D-02 0.760753D-02 -0.120536D-01 0.000000D+00 32 -0.254731D-03 -0.584175D-01 -0.156929D-01 -0.108356D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.848533D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.464779D-03 0.318163D-03 0.111135D-02 0.000000D+00 36 0.000000D+00 -0.303917D-03 -0.735718D-04 -0.729854D-03 0.000000D+00 37 0.000000D+00 -0.113230D-02 -0.777405D-03 -0.257705D-02 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.125826D-03 39 0.000000D+00 0.457459D-03 0.479642D-03 0.925323D-03 0.000000D+00 40 0.163105D-03 0.200811D-01 -0.445607D-02 0.364259D-01 0.000000D+00 41 0.000000D+00 0.314404D-04 0.146124D-04 0.786476D-04 0.000000D+00 42 0.000000D+00 0.299389D-01 0.480636D-01 -0.561429D-01 0.000000D+00 43 0.313955D-01 0.787111D+00 0.817202D+00 -0.882185D+00 0.000000D+00 44 -0.503401D-01 -0.756982D+00 -0.550204D+00 0.929441D+00 0.000000D+00 45 0.589360D-01 0.950251D+00 0.106510D+01 -0.844439D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.286223D+00 47 0.192909D-02 0.931316D-01 0.124797D+00 -0.938734D-01 0.000000D+00 48 0.000000D+00 0.308477D-02 0.236532D-02 -0.880953D-02 0.000000D+00 49 0.345373D-02 0.202393D+00 0.101638D+00 -0.328564D+00 0.000000D+00 50 -0.263074D-02 -0.779998D-01 0.322417D-01 0.135519D+00 0.000000D+00 51 0.986633D-02 0.342078D+00 0.180506D+00 -0.513952D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.681774D-01 53 0.225128D-01 0.366024D+00 -0.313393D-01 -0.527070D+00 0.000000D+00 54 0.938715D-04 0.127701D-01 0.741406D-02 -0.229125D-01 0.000000D+00 55 0.000000D+00 0.520490D-01 0.119696D+00 0.232641D-01 0.000000D+00 56 0.522247D-01 0.113227D+01 0.165432D+01 0.307336D+00 0.000000D+00 57 -0.120114D+00 -0.165087D+01 -0.219017D+01 -0.495590D+00 0.000000D+00 58 -0.232656D-01 -0.333412D+00 -0.534550D+00 0.369519D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 60 0.256434D-02 0.116501D+00 0.193317D+00 0.615344D-02 0.000000D+00 11 12 13 14 15 11 0.473013D+02 12 0.758202D+01 0.187984D+02 13 0.105005D+00 0.122530D+01 0.188489D+02 14 -0.202337D-01 -0.233511D+00 0.701377D-01 0.191374D+02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.182728D+02 16 0.117638D-04 0.112736D+01 0.139025D+01 0.125271D+01 0.000000D+00 17 0.109966D+01 0.677080D+01 0.568100D+01 0.481344D+01 0.000000D+00 18 -0.135329D+01 -0.528006D+01 -0.193968D+01 -0.484556D+01 0.000000D+00 19 -0.122499D+01 -0.504835D+01 -0.531651D+01 -0.814097D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 21 0.000000D+00 0.522247D-01 0.120114D+00 0.232656D-01 0.000000D+00 22 0.520490D-01 0.113227D+01 0.165087D+01 0.333412D+00 0.000000D+00 23 -0.119696D+00 -0.165432D+01 -0.219017D+01 -0.534550D+00 0.000000D+00 24 -0.232641D-01 -0.307336D+00 -0.495590D+00 0.369519D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 26 0.162884D+00 0.161626D+01 -0.416474D+00 -0.200876D+01 0.000000D+00 27 0.187136D+01 0.790416D+01 -0.650391D+01 0.231864D+01 0.000000D+00 28 0.251226D-02 0.115512D+00 0.180736D+00 0.654479D-01 0.000000D+00 29 0.000000D+00 0.358504D-01 0.249777D-01 0.832589D-01 0.000000D+00 30 0.375685D-01 0.857070D+00 0.428924D+00 0.122051D+01 0.000000D+00 31 -0.259985D-01 -0.318681D+00 0.162083D+00 -0.504086D+00 0.000000D+00 32 -0.872869D-01 -0.127079D+01 -0.683542D+00 -0.163015D+01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.316006D+00 34 0.000000D+00 0.744199D-04 0.113822D-03 0.245138D-03 0.000000D+00 35 0.833412D-04 0.304938D-01 0.261423D-01 0.539836D-01 0.000000D+00 36 -0.127197D-03 -0.248177D-01 -0.126783D-01 -0.454686D-01 0.000000D+00 37 -0.274544D-03 -0.553775D-01 -0.489814D-01 -0.906476D-01 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.885006D-02 39 0.672502D-04 0.121439D-01 0.146912D-01 0.176091D-01 0.000000D+00 40 0.400778D-01 0.567875D+00 -0.603624D-01 0.793620D+00 0.000000D+00 41 0.801506D-05 0.319132D-02 0.193255D-02 0.624857D-02 0.000000D+00 42 0.000000D+00 0.566472D-04 0.104746D-03 -0.180644D-03 0.000000D+00 43 0.596587D-04 0.272524D-01 0.277978D-01 -0.466462D-01 0.000000D+00 44 -0.110169D-03 -0.268204D-01 -0.192624D-01 0.469696D-01 0.000000D+00 45 0.190217D-03 0.476965D-01 0.496726D-01 -0.753534D-01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.785131D-02 47 0.798539D-05 0.359283D-02 0.480069D-02 -0.561723D-02 0.000000D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 -0.403046D-05 0.000000D+00 49 0.109916D-05 0.296940D-02 0.171826D-02 -0.638539D-02 0.000000D+00 50 -0.110699D-05 -0.145677D-02 0.766992D-04 0.315151D-02 0.000000D+00 51 0.457182D-05 0.669706D-02 0.389176D-02 -0.136170D-01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.842091D-03 53 0.818998D-04 0.124670D-01 0.744271D-03 -0.231717D-01 0.000000D+00 54 0.000000D+00 0.123682D-03 0.813179D-04 -0.282419D-03 0.000000D+00 55 0.000000D+00 0.118608D-01 0.302005D-01 -0.104179D-01 0.000000D+00 56 0.118608D-01 0.480592D+00 0.734559D+00 -0.253054D+00 0.000000D+00 57 -0.302005D-01 -0.734559D+00 -0.102352D+01 0.417599D+00 0.000000D+00 58 0.104179D-01 0.253054D+00 0.417599D+00 0.474071D-01 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.167641D+00 60 0.337679D-03 0.333252D-01 0.569718D-01 -0.196581D-01 0.000000D+00 16 17 18 19 20 16 0.481640D+02 17 0.779629D+01 0.196676D+02 18 0.140200D-01 0.162277D+00 0.198059D+02 19 -0.471856D-01 -0.541674D+00 -0.201550D-01 0.199906D+02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 21 0.121037D-04 0.110712D+01 0.172441D+01 -0.635086D+00 0.000000D+00 22 0.113144D+01 0.681854D+01 0.684598D+01 -0.270899D+01 0.000000D+00 23 -0.176366D+01 -0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00 24 0.645440D+00 0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 26 0.242611D-02 0.109131D+00 -0.843140D-01 -0.160840D+00 0.000000D+00 27 0.161141D+00 0.162216D+01 -0.194096D+01 -0.647072D+00 0.000000D+00 28 0.158720D+00 0.162462D+01 0.205470D+01 0.123208D+00 0.000000D+00 29 0.275498D-05 0.871284D+00 -0.323715D+00 0.141808D+01 0.000000D+00 30 0.933083D+00 0.574658D+01 -0.136322D+01 0.612848D+01 0.000000D+00 31 0.347853D+00 0.152593D+01 0.257206D+01 0.202384D+01 0.000000D+00 32 -0.151877D+01 -0.640715D+01 0.191743D+01 -0.543708D+01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 34 0.000000D+00 0.309959D-01 0.160574D-01 0.740495D-01 0.000000D+00 35 0.354103D-01 0.793816D+00 0.231531D+00 0.117078D+01 0.000000D+00 36 -0.183587D-01 -0.286408D+00 0.216234D+00 -0.458516D+00 0.000000D+00 37 -0.846188D-01 -0.119742D+01 -0.385600D+00 -0.160640D+01 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 39 0.226866D-01 0.393415D+00 0.318172D+00 0.471576D+00 0.000000D+00 40 0.154126D+00 0.151331D+01 -0.118850D+01 0.148115D+01 0.000000D+00 41 0.174398D-02 0.794214D-01 0.652835D-02 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0.000000D+00 60 0.000000D+00 -0.829766D+00 -0.164095D-03 -0.200092D-01 -0.229324D-01 51 52 53 54 55 51 -0.141264D+02 52 0.000000D+00 -0.135294D+02 53 -0.123913D+01 0.000000D+00 -0.118264D+02 54 0.501596D+01 0.000000D+00 -0.188487D+01 -0.105976D+02 55 -0.308691D-03 0.000000D+00 -0.740178D-04 -0.903379D-05 -0.314102D+02 56 -0.579440D-01 0.000000D+00 -0.127885D-01 -0.341579D-02 -0.766791D+01 57 0.507755D-01 0.000000D+00 0.153522D-01 0.204003D-02 0.105005D+00 58 0.940178D-01 0.000000D+00 0.184192D-01 0.663299D-02 -0.202337D-01 59 0.000000D+00 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.285564D-01 0.000000D+00 -0.423604D-02 -0.388872D-02 -0.188217D+01 56 57 58 59 60 56 -0.183262D+02 57 0.122530D+01 -0.173711D+02 58 -0.233511D+00 -0.701377D-01 -0.176597D+02 59 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02 60 -0.780010D+01 -0.626186D+01 0.223570D+01 0.000000D+00 -0.133017D+02 SVDSVc IR=1 SVDSVc V= 4.98D+00 4.54D+00 4.07D+00 3.82D+00 3.77D+00 3.38D+00 2.98D+00 2.67D+00 2.39D+00 2.34D+00 SVDSVc V= 1.98D+00 1.96D+00 1.93D+00 1.88D+00 1.85D+00 8.08D-01 7.06D-01 6.85D-01 6.42D-01 6.29D-01 SVDSVc V= 5.96D-01 5.67D-01 4.47D-01 4.32D-01 3.86D-01 SVDSVc IR=2 SVDSVc V= 2.69D+00 2.36D+00 2.19D+00 1.52D+00 1.20D+00 SVDSVc IR=3 SVDSVc V= 3.03D+00 2.44D+00 1.68D+00 1.55D+00 1.35D+00 SVDSVc IR=4 SVDSVc V= 4.65D+00 4.39D+00 4.11D+00 3.63D+00 3.31D+00 3.04D+00 2.90D+00 2.85D+00 2.70D+00 2.50D+00 SVDSVc V= 2.00D+00 1.94D+00 1.88D+00 1.85D+00 1.85D+00 8.55D-01 8.10D-01 7.19D-01 6.42D-01 5.98D-01 SVDSVc V= 5.81D-01 5.25D-01 4.98D-01 3.90D-01 3.63D-01 TstOVc: Largest diagonal error= 1.44D-15 IB=4 I= 51. TstOVc: Largest same sym error= 1.74D-15 IB=1 I= 25 J= 23. TstOVc: Largest diff sym error= 1.09D-16 IB=4 JB=1 I= 37 J= 24. Orthogonalized basis functions: 1 2 3 4 5 1 0.542703D-01-0.119152D-01 0.221035D-01 0.727068D-01-0.638217D-02 2 0.211628D+00-0.458504D-01 0.608970D-01 0.161465D+00-0.269624D-01 3-0.209278D-01-0.120511D-02 0.213806D+00-0.690525D-01 0.294840D-01 4 0.107047D+00 0.143464D+00-0.389470D-01-0.700541D-01 0.174217D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.545309D-01 0.786279D-02-0.551324D-01-0.179465D-01-0.410776D-01 7 0.210546D+00 0.208137D-01-0.133880D+00-0.425182D-01-0.105875D+00 8 0.878976D-01 0.212544D-01 0.539543D-02 0.200546D+00 0.166830D+00 9 0.730159D-01 0.918880D-01 0.665933D-01-0.130797D+00 0.139740D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.544828D-01 0.172588D-01 0.400916D-01-0.633126D-01-0.381483D-02 12 0.210473D+00 0.482088D-01 0.103009D+00-0.144853D+00-0.231533D-01 13 0.108981D+00 0.454256D-01-0.421833D-01 0.170090D+00 0.179043D+00 14-0.356932D-01-0.500562D-01 0.168253D+00 0.995222D-01 0.706072D-02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.542703D-01-0.119152D-01 0.221035D-01 0.727068D-01-0.638217D-02 17 0.211628D+00-0.458504D-01 0.608970D-01 0.161465D+00-0.269624D-01 18 0.209278D-01 0.120511D-02-0.213806D+00 0.690525D-01-0.294840D-01 19-0.107047D+00-0.143464D+00 0.389470D-01 0.700541D-01-0.174217D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.545309D-01 0.786279D-02-0.551324D-01-0.179465D-01-0.410776D-01 22 0.210546D+00 0.208137D-01-0.133880D+00-0.425182D-01-0.105875D+00 23-0.878976D-01-0.212544D-01-0.539543D-02-0.200546D+00-0.166830D+00 24-0.730159D-01-0.918880D-01-0.665933D-01 0.130797D+00-0.139740D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.741289D-01-0.364409D-01-0.121101D+00-0.715917D-01-0.200939D+00 27 0.730566D-01-0.508522D-02 0.125955D+00-0.173433D+00-0.116399D+00 28 0.741289D-01-0.364409D-01-0.121101D+00-0.715917D-01-0.200939D+00 29 0.152468D-01-0.717978D-01 0.390114D-01 0.232067D-01-0.120984D-01 30 0.662662D-01-0.234589D+00 0.104437D+00 0.577304D-01-0.227445D-01 31 0.123525D-01-0.519575D-01-0.153656D+00 0.581693D-01-0.349418D-01 32-0.386802D-01-0.538100D-01-0.735748D-01-0.139612D+00 0.149999D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.781329D-02-0.710858D-01-0.372786D-01-0.360341D-01 0.534468D-01 35 0.319426D-01-0.233210D+00-0.924880D-01-0.845575D-01 0.125243D+00 36-0.178696D-03 0.449688D-01-0.804336D-01 0.221796D-01-0.579420D-01 37-0.214817D-01 0.594250D-01-0.951563D-03-0.103903D+00 0.115228D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.248745D-01-0.130450D+00-0.114334D+00-0.386120D-01 0.262894D-01 40 0.329950D-01-0.126642D+00 0.151111D+00-0.203219D-01 0.187016D-01 41 0.100472D-01-0.125340D+00-0.465111D-01-0.118584D+00 0.159782D+00 42 0.152468D-01-0.717978D-01 0.390114D-01 0.232067D-01-0.120984D-01 43 0.662662D-01-0.234589D+00 0.104437D+00 0.577304D-01-0.227445D-01 44-0.123525D-01 0.519575D-01 0.153656D+00-0.581693D-01 0.349418D-01 45 0.386802D-01 0.538100D-01 0.735748D-01 0.139612D+00-0.149999D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.329950D-01-0.126642D+00 0.151111D+00-0.203219D-01 0.187016D-01 48 0.781329D-02-0.710858D-01-0.372786D-01-0.360341D-01 0.534468D-01 49 0.319426D-01-0.233210D+00-0.924880D-01-0.845575D-01 0.125243D+00 50 0.178696D-03-0.449688D-01 0.804336D-01-0.221796D-01 0.579420D-01 51 0.214817D-01-0.594250D-01 0.951563D-03 0.103903D+00-0.115228D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.248745D-01-0.130450D+00-0.114334D+00-0.386120D-01 0.262894D-01 54 0.100472D-01-0.125340D+00-0.465111D-01-0.118584D+00 0.159782D+00 55 0.544828D-01 0.172588D-01 0.400916D-01-0.633126D-01-0.381483D-02 56 0.210473D+00 0.482088D-01 0.103009D+00-0.144853D+00-0.231533D-01 57-0.108981D+00-0.454256D-01 0.421833D-01-0.170090D+00-0.179043D+00 58 0.356932D-01 0.500562D-01-0.168253D+00-0.995222D-01-0.706072D-02 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.730566D-01-0.508522D-02 0.125955D+00-0.173433D+00-0.116399D+00 6 7 8 9 10 1 0.318133D-01-0.539232D-01 0.706316D-01-0.180361D-01 0.276735D-01 2 0.536502D-01-0.737772D-01 0.745104D-01-0.240356D-01 0.205274D-01 3 0.122484D+00 0.190106D-01-0.825214D-01 0.375568D-01 0.322258D+00 4-0.969028D-02 0.221333D-01-0.681882D-02 0.286448D+00-0.962101D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6-0.589276D-01-0.382022D-01-0.185639D-01-0.286869D-01-0.405100D-01 7-0.104178D+00-0.620277D-01-0.133558D-01-0.116195D-01-0.129800D-01 8 0.234395D-01 0.116138D-01 0.911609D-01-0.446448D-02-0.298641D+00 9 0.956031D-02 0.185567D+00-0.122895D+00-0.260271D+00 0.181483D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.397135D-01 0.505218D-01 0.259719D-01-0.417133D-02 0.560021D-01 12 0.758247D-01 0.645730D-01 0.396722D-01-0.152967D-02 0.235294D-01 13-0.362307D-01-0.219319D-01-0.132250D+00 0.505349D-01 0.262656D+00 14 0.154798D+00-0.847730D-01 0.143982D+00 0.286911D+00 0.365288D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.318133D-01-0.539232D-01 0.706316D-01-0.180361D-01 0.276735D-01 17 0.536502D-01-0.737772D-01 0.745104D-01-0.240356D-01 0.205274D-01 18-0.122484D+00-0.190106D-01 0.825214D-01-0.375568D-01-0.322258D+00 19 0.969028D-02-0.221333D-01 0.681882D-02-0.286448D+00 0.962101D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21-0.589276D-01-0.382022D-01-0.185639D-01-0.286869D-01-0.405100D-01 22-0.104178D+00-0.620277D-01-0.133558D-01-0.116195D-01-0.129800D-01 23-0.234395D-01-0.116138D-01-0.911609D-01 0.446448D-02 0.298641D+00 24-0.956031D-02-0.185567D+00 0.122895D+00 0.260271D+00-0.181483D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26-0.678034D-01-0.130781D+00-0.284189D-01 0.171511D+00 0.191718D+00 27 0.998869D-01 0.356858D-01 0.158136D+00 0.501553D-01-0.229040D+00 28-0.678034D-01-0.130781D+00-0.284189D-01 0.171511D+00 0.191718D+00 29-0.602673D-01 0.623712D-01-0.452579D-01-0.977387D-01 0.272573D-01 30-0.106342D+00 0.753148D-01-0.565882D-01-0.730638D-01 0.120340D-01 31 0.127382D+00 0.219271D+00 0.237486D+00-0.811390D-01 0.131223D+00 32-0.144202D+00 0.133805D+00 0.519347D-01 0.273707D+00-0.445552D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.435608D-01 0.274901D-01 0.291845D-01 0.267822D-01 0.333369D-01 35 0.883650D-01 0.271832D-01 0.191826D-01 0.642884D-02 0.181831D-01 36 0.268440D+00-0.424368D-01-0.280828D+00 0.160538D-01-0.121938D+00 37 0.333176D-01-0.348300D+00 0.713529D-01-0.149344D+00 0.678971D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.225673D+00 0.399312D-02-0.223413D+00 0.693619D-01-0.849289D-01 40-0.166971D+00-0.829419D-01-0.217229D+00 0.744069D-01-0.145848D+00 41 0.298884D-01-0.215051D+00 0.140182D+00-0.137311D+00 0.508176D-01 42-0.602673D-01 0.623712D-01-0.452579D-01-0.977387D-01 0.272573D-01 43-0.106342D+00 0.753148D-01-0.565882D-01-0.730638D-01 0.120340D-01 44-0.127382D+00-0.219271D+00-0.237486D+00 0.811390D-01-0.131223D+00 45 0.144202D+00-0.133805D+00-0.519347D-01-0.273707D+00 0.445552D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47-0.166971D+00-0.829419D-01-0.217229D+00 0.744069D-01-0.145848D+00 48 0.435608D-01 0.274901D-01 0.291845D-01 0.267822D-01 0.333369D-01 49 0.883650D-01 0.271832D-01 0.191826D-01 0.642884D-02 0.181831D-01 50-0.268440D+00 0.424368D-01 0.280828D+00-0.160538D-01 0.121938D+00 51-0.333176D-01 0.348300D+00-0.713529D-01 0.149344D+00-0.678971D-03 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.225673D+00 0.399312D-02-0.223413D+00 0.693619D-01-0.849289D-01 54 0.298884D-01-0.215051D+00 0.140182D+00-0.137311D+00 0.508176D-01 55 0.397135D-01 0.505218D-01 0.259719D-01-0.417133D-02 0.560021D-01 56 0.758247D-01 0.645730D-01 0.396722D-01-0.152967D-02 0.235294D-01 57 0.362307D-01 0.219319D-01 0.132250D+00-0.505349D-01-0.262656D+00 58-0.154798D+00 0.847730D-01-0.143982D+00-0.286911D+00-0.365288D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.998869D-01 0.356858D-01 0.158136D+00 0.501553D-01-0.229040D+00 11 12 13 14 15 1-0.395542D+00 0.312290D+00-0.174631D+00 0.197999D+00-0.384660D+00 2-0.330740D-01 0.166405D-01-0.187582D-03-0.194481D-01 0.654440D-01 3-0.523433D-01-0.113554D+00-0.641410D-01 0.523362D-01 0.269220D-01 4 0.339815D-01-0.302677D-02-0.113899D+00-0.685275D-01-0.514406D-01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6-0.398864D-01-0.540298D+00-0.786895D-02 0.356654D+00-0.235049D+00 7-0.176433D-02-0.270447D-01-0.202830D-02-0.363120D-01 0.424380D-01 8 0.721307D-01-0.295732D-01 0.456345D-01-0.275199D-01 0.227761D-01 9-0.103109D+00-0.314480D-02-0.563753D-01 0.180135D-01 0.517353D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.313183D+00 0.201919D+00 0.464025D+00 0.200229D+00-0.283721D+00 12 0.256721D-01 0.946595D-02 0.540721D-03-0.250228D-01 0.477565D-01 13 0.377713D-01-0.245547D-01 0.185736D-01-0.619343D-02 0.569632D-01 14 0.771888D-01-0.124967D+00-0.258432D-01 0.186990D-01-0.205551D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16-0.395542D+00 0.312290D+00-0.174631D+00 0.197999D+00-0.384660D+00 17-0.330740D-01 0.166405D-01-0.187582D-03-0.194481D-01 0.654440D-01 18 0.523433D-01 0.113554D+00 0.641410D-01-0.523362D-01-0.269220D-01 19-0.339815D-01 0.302677D-02 0.113899D+00 0.685275D-01 0.514406D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21-0.398864D-01-0.540298D+00-0.786895D-02 0.356654D+00-0.235049D+00 22-0.176433D-02-0.270447D-01-0.202830D-02-0.363120D-01 0.424380D-01 23-0.721307D-01 0.295732D-01-0.456345D-01 0.275199D-01-0.227761D-01 24 0.103109D+00 0.314480D-02 0.563753D-01-0.180135D-01-0.517353D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 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0.768162D-01 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.691316D-01 0.497612D-02 0.177316D+00-0.196237D+00 0.593642D-01 40-0.841966D-01-0.975189D-01 0.225556D+00 0.222617D+00-0.430866D-01 41-0.269345D+00 0.138547D+00 0.170480D+00-0.213403D+00 0.259636D-01 42 0.686337D-01 0.838848D-02-0.761852D-01-0.167852D+00 0.484621D-01 43-0.294458D+00-0.455767D-01 0.354430D+00 0.930605D+00-0.248255D+00 44-0.107619D-01-0.128218D+00 0.173143D+00-0.300008D+00 0.720345D-01 45-0.383654D+00 0.182445D+00 0.340494D+00-0.369303D+00-0.286194D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.841966D-01 0.975189D-01-0.225556D+00-0.222617D+00 0.430866D-01 48 0.532464D-01-0.398179D-01-0.625458D-01 0.168028D+00-0.297936D-01 49-0.245526D+00 0.179106D+00 0.327593D+00-0.934179D+00 0.167351D+00 50-0.171280D+00 0.959495D-01-0.303861D-02-0.309300D+00 0.307448D-01 51 0.155775D+00-0.557772D-01-0.617108D-01-0.345474D+00 0.768162D-01 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53-0.691316D-01-0.497612D-02-0.177316D+00 0.196237D+00-0.593642D-01 54 0.269345D+00-0.138547D+00-0.170480D+00 0.213403D+00-0.259636D-01 55 0.288325D-01 0.146538D+00-0.610026D-02 0.454383D-01 0.154100D+00 56-0.933568D-01-0.714209D+00 0.282557D-01-0.263605D+00-0.850446D+00 57-0.467901D+00-0.231823D+00-0.197232D+00 0.669724D-01 0.319039D+00 58 0.158361D-01 0.549512D-01-0.581171D+00-0.819925D-01-0.128614D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.375902D+00 0.468411D+00-0.213415D-02 0.632562D-01 0.125155D+00 NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 20 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 1258 (NRdTot) IGWInf( 8) = 160096 (NGWTot) IGWInf( 9) = 160096 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 59 IGWInf(19) = 59 IGWInf(20) = 59 IGWInf(21) = 59 IGWInf(22) = 20 IGWInf(23) = 20 IGWInf(24) = 0 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 62 124 186 248 2 1 2 3 4 5 3 0 7900 15800 23554 31454 4 62 62 62 62 62 6 7 8 9 10 1 310 373 436 499 561 2 6 7 8 9 10 3 39354 47376 55398 63420 71320 4 63 63 63 62 63 11 12 13 14 15 1 624 688 752 816 878 2 11 12 13 14 15 3 79366 87534 95702 103870 111770 4 64 64 64 62 64 16 17 18 19 20 1 942 1005 1069 1133 1195 2 16 17 18 19 20 3 119938 127984 136152 144320 152074 4 63 64 64 62 63 Leave Link 302 at Mon Aug 28 16:45:08 2006, MaxMem= 13107200 cpu: 0.9 (Enter /home/no228/Tools/g03/l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 2 3 4 5 1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02 3 0.000000D+00-0.530818D-01-0.214442D-02-0.124949D-03 0.103983D-02 4 0.000000D+00 0.194700D-01 0.251041D-02 0.653809D-03 0.304755D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03 8 0.530818D-01 0.000000D+00-0.110064D-01 0.103983D-02 0.635621D-03 9-0.194700D-01 0.000000D+00 0.581696D-01 0.304755D-02 0.549626D-03 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02 13 0.214442D-02 0.110064D-01 0.000000D+00 0.418412D-01 0.348464D-02 14-0.251041D-02-0.581696D-01 0.000000D+00 0.377641D-01 0.675984D-03 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01 18 0.124949D-03-0.103983D-02-0.418412D-01 0.000000D+00 0.530818D-01 19-0.653809D-03-0.304755D-02-0.377641D-01 0.000000D+00-0.194700D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00 23-0.103983D-02-0.635621D-03-0.348464D-02-0.530818D-01 0.000000D+00 24-0.304755D-02-0.549626D-03-0.675984D-03 0.194700D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05 27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04 28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03 31 0.000000D+00 0.000000D+00-0.756778D-03 0.105060D-01 0.144553D-02 32 0.000000D+00-0.574194D-05-0.253016D-02-0.458845D-01-0.168876D-02 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04 36 0.000000D+00 0.000000D+00-0.292034D-05-0.519017D-03 0.701701D-04 37 0.000000D+00 0.000000D+00-0.628945D-05-0.239002D-02-0.262166D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03 40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05 44-0.105060D-01-0.144553D-02-0.247565D-05 0.000000D+00 0.000000D+00 45 0.458845D-01 0.168876D-02 0.426938D-05 0.000000D+00 0.574194D-05 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00 50 0.519017D-03-0.701701D-04 0.000000D+00 0.000000D+00 0.000000D+00 51 0.239002D-02 0.262166D-03 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00 54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01 57-0.418412D-01-0.348464D-02-0.831776D-03-0.214442D-02-0.110064D-01 58-0.377641D-01-0.675984D-03 0.286808D-03 0.251041D-02 0.581696D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02 6 7 8 9 10 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00 3-0.794270D-02-0.340046D-04 0.207983D-04 0.000000D+00 0.000000D+00 4-0.794699D-03 0.286991D-04 0.386424D-04 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00 8-0.971351D-01-0.505032D-02 0.252241D-05 0.000000D+00 0.000000D+00 9-0.817743D-01 0.673572D-02 0.216485D-05 0.574194D-05 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05 13-0.227721D-02-0.119803D+00 0.444223D-04 0.756778D-03 0.292034D-05 14-0.819884D-02 0.410516D-01 0.160995D-04 0.253016D-02 0.628945D-05 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.127516D-04 0.373366D-02 0.365540D-02 0.281283D-01 0.965191D-03 18-0.207983D-04-0.782002D-02 0.794270D-02-0.105060D-01 0.519017D-03 19-0.386424D-04-0.222782D-02 0.794699D-03 0.458845D-01 0.239002D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.141086D-04 0.733850D-01 0.868373D-03 0.884461D-04 23-0.252241D-05-0.482697D-04 0.971351D-01-0.144553D-02-0.701701D-04 24-0.216485D-05-0.151349D-05 0.817743D-01 0.168876D-02 0.262166D-03 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.628247D+00 0.202317D-02 0.000000D+00 0.000000D+00 0.000000D+00 27 0.202317D-02 0.628247D+00 0.000000D+00 0.100372D-02 0.418796D-05 28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03 29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01 31 0.000000D+00-0.842362D-03 0.804907D-03 0.000000D+00 0.443157D-01 32 0.000000D+00-0.983809D-03-0.398679D-03 0.000000D+00 0.518684D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00 36 0.000000D+00 0.000000D+00 0.538982D-03-0.443157D-01 0.000000D+00 37 0.000000D+00-0.108508D-05-0.746473D-03-0.518684D-01 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.470273D-02 0.522728D-02 0.588881D-01 40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02 41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.321682D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 44-0.804907D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 45 0.398679D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.984638D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.330450D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 50-0.538982D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 51 0.746473D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.470273D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 54 0.108480D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.137867D-04 0.000000D+00 0.393366D-02 0.128636D-05 0.000000D+00 57-0.444223D-04-0.333745D-05 0.227721D-02-0.247565D-05 0.000000D+00 58-0.160995D-04 0.114878D-05 0.819884D-02 0.426938D-05 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 0.000000D+00 0.202317D-02 0.000000D+00 0.000000D+00 11 12 13 14 15 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 0.281283D-01 0.353022D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.105060D-01 0.498311D-02 4 0.000000D+00 0.000000D+00 0.000000D+00-0.458845D-01-0.592685D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.868373D-03 0.966281D-05 8 0.000000D+00 0.000000D+00 0.000000D+00 0.144553D-02 0.264768D-04 9 0.000000D+00 0.136022D-05 0.000000D+00-0.168876D-02-0.209114D-04 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.594947D-03 0.000000D+00 0.128636D-05 0.000000D+00 13 0.000000D+00-0.211582D-03 0.000000D+00 0.247565D-05 0.000000D+00 14 0.000000D+00 0.156280D-02 0.000000D+00-0.426938D-05 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.265227D-03 0.353022D-02 0.825155D-05 0.000000D+00 0.000000D+00 18 0.429871D-03-0.498311D-02 0.160892D-05 0.000000D+00 0.000000D+00 19 0.617012D-03 0.592685D-02 0.289996D-04 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.272311D-03 0.966281D-05 0.000000D+00 0.151842D-05 0.000000D+00 23 0.788941D-04-0.264768D-04 0.000000D+00 0.000000D+00 0.000000D+00 24 0.766440D-03 0.209114D-04 0.000000D+00-0.574194D-05-0.136022D-05 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.741214D-03 0.984638D-05 27 0.000000D+00 0.276701D-02 0.000000D+00 0.000000D+00 0.000000D+00 28 0.470273D-02 0.984638D-05 0.108480D-04 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.420215D-02 0.729161D-01 0.441117D-02 0.000000D+00 0.000000D+00 31 0.823290D-02-0.123539D+00 0.233762D-02 0.000000D+00 0.000000D+00 32 0.366527D-02 0.252183D-01 0.910440D-02 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.736604D-01 0.472243D-02 0.736201D-01 0.000000D+00 0.000000D+00 36 0.126295D+00-0.922320D-02-0.399271D-01 0.000000D+00 0.000000D+00 37-0.174420D-01-0.379039D-02 0.121001D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.628247D+00 0.248155D-03 0.104761D-01 0.000000D+00 0.000000D+00 40 0.248155D-03 0.628247D+00 0.226539D-02 0.000000D+00 0.000000D+00 41 0.104761D-01 0.226539D-02 0.628247D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 43 0.000000D+00 0.000000D+00 0.000000D+00 0.215555D+00 0.729161D-01 44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.123539D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.252183D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.000000D+00 0.000000D+00 0.000000D+00 0.582581D-01 0.628247D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.000000D+00 0.000000D+00 0.000000D+00 0.410850D-01 0.472243D-02 50 0.000000D+00 0.000000D+00 0.000000D+00 0.443157D-01 0.922320D-02 51 0.000000D+00 0.000000D+00 0.000000D+00 0.518684D-01 0.379039D-02 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 0.000000D+00 0.000000D+00 0.522728D-02 0.248155D-03 54 0.000000D+00 0.000000D+00 0.000000D+00 0.542436D-02 0.226539D-02 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.000000D+00 0.000000D+00 0.000000D+00 0.105097D-02 0.594947D-03 57 0.000000D+00 0.000000D+00 0.000000D+00-0.756778D-03 0.211582D-03 58 0.000000D+00 0.000000D+00 0.000000D+00-0.253016D-02-0.156280D-02 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 0.000000D+00 0.000000D+00 0.100372D-02 0.276701D-02 16 17 18 19 20 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.965191D-03 0.265227D-03 0.825155D-05 0.339467D-01 0.373366D-02 3-0.519017D-03-0.429871D-03-0.160892D-05 0.418412D-01 0.782002D-02 4-0.239002D-02-0.617012D-03-0.289996D-04 0.377641D-01 0.222782D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.884461D-04 0.272311D-03 0.000000D+00 0.146098D-02 0.141086D-04 8 0.701701D-04-0.788941D-04 0.000000D+00 0.348464D-02 0.482697D-04 9-0.262166D-03-0.766440D-03 0.000000D+00 0.675984D-03 0.151349D-05 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.314525D-03 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.831776D-03 0.333745D-05 14 0.000000D+00 0.000000D+00 0.000000D+00-0.286808D-03-0.114878D-05 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.134744D-02 0.129396D-04 18 0.000000D+00 0.000000D+00 0.000000D+00 0.214442D-02 0.340046D-04 19 0.000000D+00 0.000000D+00 0.000000D+00-0.251041D-02-0.286991D-04 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.356843D-01 0.388566D-02 23 0.000000D+00 0.000000D+00 0.000000D+00 0.110064D-01 0.505032D-02 24 0.000000D+00 0.000000D+00 0.000000D+00-0.581696D-01-0.673572D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.756512D-03 0.470273D-02 0.108480D-04 0.677342D-04 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.856840D-05 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.497076D-02 0.202317D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.128636D-05 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.247565D-05 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00-0.426938D-05 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03 44-0.443157D-01-0.823290D-02-0.233762D-02 0.756778D-03 0.842362D-03 45-0.518684D-01-0.366527D-02-0.910440D-02 0.253016D-02 0.983809D-03 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02 48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00 50 0.000000D+00-0.126295D+00 0.399271D-01 0.292034D-05 0.000000D+00 51 0.000000D+00 0.174420D-01-0.121001D+00 0.628945D-05 0.108508D-05 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00 54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01 57-0.292034D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.119803D+00 58-0.628945D-05 0.000000D+00 0.000000D+00 0.000000D+00-0.410516D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00 Leave Link 303 at Mon Aug 28 16:45:08 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.040627982005 Initial guess orbital symmetries: Alpha Orbitals: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) Beta Orbitals: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 2-BG. of initial guess= 0.7500 Leave Link 401 at Mon Aug 28 16:45:08 2006, MaxMem= 13107200 cpu: 0.4 (Enter /home/no228/Tools/g03/l502.exe) Warning! Cutoffs for single-point calculations used. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 4057724. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 9581407 LenX= 9581407 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.040904956241 DIIS: error= 1.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.040904956241 IErMin= 1 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 GapD= 0.074 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.87D-03 MaxDP=7.45D-02 OVMax= 1.09D-01 Cycle 2 Pass 1 IDiag 1: E= -382.054160273224 Delta-E= -0.013255316983 Rises=F Damp=T DIIS: error= 9.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.054160273224 IErMin= 2 ErrMin= 9.13D-03 ErrMax= 9.13D-03 EMaxC= 1.00D-01 BMatC= 4.12D-02 BMatP= 1.15D-01 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.13D-02 Coeff-Com: -0.127D+01 0.227D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.197 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.03D-03 MaxDP=3.63D-02 DE=-1.33D-02 OVMax= 1.08D-01 Cycle 3 Pass 1 IDiag 1: E= -382.078373008563 Delta-E= -0.024212735339 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.078373008563 IErMin= 3 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 7.30D-03 BMatP= 4.12D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.712D+00 0.120D+01 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.660D+00 0.111D+01 0.551D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=2.82D-02 DE=-2.42D-02 OVMax= 4.46D-02 Cycle 4 Pass 1 IDiag 1: E= -382.080854217968 Delta-E= -0.002481209405 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.080854217968 IErMin= 4 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 8.12D-04 BMatP= 7.30D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: -0.113D+00 0.188D+00 0.258D+00 0.667D+00 Coeff-En: 0.000D+00 0.000D+00 0.303D-01 0.970D+00 Coeff: -0.109D+00 0.182D+00 0.250D+00 0.677D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=1.61D-02 DE=-2.48D-03 OVMax= 1.50D-02 Cycle 5 Pass 1 IDiag 1: E= -382.081213782871 Delta-E= -0.000359564903 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.081213782871 IErMin= 5 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 8.12D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.595D-01-0.101D+00 0.456D-01 0.384D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.585D-01-0.995D-01 0.448D-01 0.378D+00 0.618D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=5.89D-03 DE=-3.60D-04 OVMax= 7.70D-03 Cycle 6 Pass 1 IDiag 1: E= -382.081319108414 Delta-E= -0.000105325543 Rises=F Damp=F DIIS: error= 5.58D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.081319108414 IErMin= 6 ErrMin= 5.58D-04 ErrMax= 5.58D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03 Coeff-Com: 0.137D-01-0.234D-01-0.104D+00-0.322D+00-0.246D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D-01-0.232D-01-0.104D+00-0.321D+00-0.244D+00 0.168D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=8.30D-03 DE=-1.05D-04 OVMax= 8.94D-03 Cycle 7 Pass 1 IDiag 1: E= -382.081372023772 Delta-E= -0.000052915358 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.081372023772 IErMin= 7 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.274D-02 0.467D-02-0.722D-01-0.267D+00-0.277D+00 0.107D+01 Coeff-Com: 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.273D-02 0.466D-02-0.720D-01-0.267D+00-0.277D+00 0.107D+01 Coeff: 0.543D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=1.94D-03 DE=-5.29D-05 OVMax= 1.87D-03 Cycle 8 Pass 1 IDiag 1: E= -382.081378634289 Delta-E= -0.000006610517 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.081378634289 IErMin= 8 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.307D-02 0.693D-02 0.181D-01-0.367D-02-0.823D-01 Coeff-Com: 0.308D-02 0.106D+01 Coeff: -0.175D-02 0.307D-02 0.693D-02 0.181D-01-0.367D-02-0.823D-01 Coeff: 0.308D-02 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=3.34D-04 DE=-6.61D-06 OVMax= 3.93D-04 SCF Done: E(UB+HF-LYP) = -382.081378634 A.U. after 8 cycles Convg = 0.1776D-04 -V/T = 2.0192 S**2 = 0.7777 KE= 3.748927361550D+02 PE=-1.761452581911D+03 EE= 5.585791382350D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7777, after 0.7504 Leave Link 502 at Mon Aug 28 16:45:18 2006, MaxMem= 13107200 cpu: 8.9 (Enter /home/no228/Tools/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Beta Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 2-BG. Alpha occ. eigenvalues -- -10.25358 -10.25354 -10.21937 -10.21933 -10.21781 Alpha occ. eigenvalues -- -10.21780 -10.21779 -10.21769 -10.21538 -10.21538 Alpha occ. eigenvalues -- -1.02076 -0.96195 -0.92167 -0.89903 -0.87688 Alpha occ. eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70380 -0.65031 Alpha occ. eigenvalues -- -0.63513 -0.60374 -0.59604 -0.58792 -0.56837 Alpha occ. eigenvalues -- -0.55243 -0.53736 -0.53365 -0.50120 -0.49297 Alpha occ. eigenvalues -- -0.48269 -0.47370 -0.41796 -0.39417 -0.36976 Alpha virt. eigenvalues -- -0.17751 -0.11124 -0.09444 -0.02963 0.06019 Alpha virt. eigenvalues -- 0.13950 0.14907 0.17923 0.19662 0.21542 Alpha virt. eigenvalues -- 0.22102 0.23990 0.24157 0.26213 0.28528 Alpha virt. eigenvalues -- 0.32050 0.34375 0.37961 0.39898 0.42556 Alpha virt. eigenvalues -- 0.43815 0.47767 0.50598 0.56819 0.58203 Beta occ. eigenvalues -- -10.25059 -10.25055 -10.21906 -10.21902 -10.21863 Beta occ. eigenvalues -- -10.21863 -10.21759 -10.21749 -10.21092 -10.21092 Beta occ. eigenvalues -- -1.01470 -0.95450 -0.91381 -0.89740 -0.86467 Beta occ. eigenvalues -- -0.78194 -0.75557 -0.71884 -0.70067 -0.64811 Beta occ. eigenvalues -- -0.63306 -0.60100 -0.59325 -0.58503 -0.56766 Beta occ. eigenvalues -- -0.54949 -0.53540 -0.51735 -0.49959 -0.49147 Beta occ. eigenvalues -- -0.48112 -0.45083 -0.39103 -0.38884 Beta virt. eigenvalues -- -0.30053 -0.14705 -0.10317 -0.07374 -0.00823 Beta virt. eigenvalues -- 0.07640 0.14194 0.15096 0.18110 0.19811 Beta virt. eigenvalues -- 0.22105 0.22637 0.24293 0.24659 0.26928 Beta virt. eigenvalues -- 0.29046 0.32424 0.34722 0.38108 0.40112 Beta virt. eigenvalues -- 0.42989 0.44071 0.48146 0.51138 0.57192 Beta virt. eigenvalues -- 0.58520 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O EIGENVALUES -- -10.25358 -10.25354 -10.21937 -10.21933 -10.21781 1 1 C 1S 0.70027 0.70029 0.00976 0.00632 0.00058 2 2S 0.03128 0.03108 -0.00751 -0.00422 0.00116 3 2PX -0.00008 -0.00002 0.00335 0.00481 0.00283 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0.73523 60 20 H 1S 0.14551 0.22420 0.02626 0.00000 0.53598 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99082 0.99543 0.99540 0.00003 2 2S 1.16308 0.58834 0.57474 0.01360 3 2PX 0.95972 0.48190 0.47782 0.00409 4 2PY 0.95515 0.48096 0.47418 0.00678 5 2PZ 0.87549 0.53224 0.34325 0.18900 6 2 C 1S 1.99084 0.99542 0.99543 -0.00001 7 2S 1.16544 0.58244 0.58300 -0.00056 8 2PX 0.97114 0.48349 0.48765 -0.00417 9 2PY 0.97789 0.48873 0.48916 -0.00043 10 2PZ 0.93572 0.48321 0.45251 0.03071 11 3 C 1S 1.99087 0.99543 0.99544 -0.00001 12 2S 1.16786 0.58339 0.58446 -0.00107 13 2PX 1.00016 0.49880 0.50136 -0.00256 14 2PY 0.94622 0.47182 0.47440 -0.00258 15 2PZ 0.93304 0.47928 0.45375 0.02553 16 4 C 1S 1.99082 0.99543 0.99540 0.00003 17 2S 1.16308 0.58834 0.57474 0.01360 18 2PX 0.95972 0.48190 0.47782 0.00409 19 2PY 0.95515 0.48096 0.47418 0.00678 20 2PZ 0.87549 0.53224 0.34325 0.18900 21 5 C 1S 1.99084 0.99542 0.99543 -0.00001 22 2S 1.16544 0.58244 0.58300 -0.00056 23 2PX 0.97114 0.48349 0.48765 -0.00417 24 2PY 0.97789 0.48873 0.48916 -0.00043 25 2PZ 0.93572 0.48321 0.45251 0.03071 26 6 H 1S 0.87677 0.43762 0.43915 -0.00153 27 7 H 1S 0.87300 0.43587 0.43713 -0.00126 28 8 H 1S 0.87677 0.43762 0.43915 -0.00153 29 9 C 1S 1.99095 0.99545 0.99549 -0.00004 30 2S 1.16808 0.57961 0.58847 -0.00886 31 2PX 1.02175 0.50801 0.51374 -0.00573 32 2PY 0.92110 0.45532 0.46578 -0.01046 33 2PZ 0.93848 0.45388 0.48460 -0.03072 34 10 C 1S 1.99122 0.99564 0.99558 0.00006 35 2S 1.21052 0.61622 0.59430 0.02192 36 2PX 1.02938 0.51973 0.50966 0.01007 37 2PY 1.02834 0.51910 0.50925 0.00985 38 2PZ 0.81727 0.55137 0.26590 0.28547 39 11 H 1S 0.87603 0.43083 0.44519 -0.01436 40 12 H 1S 0.87535 0.43866 0.43669 0.00197 41 13 H 1S 0.85830 0.42177 0.43653 -0.01476 42 14 C 1S 1.99095 0.99545 0.99549 -0.00004 43 2S 1.16808 0.57961 0.58847 -0.00886 44 2PX 1.02175 0.50801 0.51374 -0.00573 45 2PY 0.92110 0.45532 0.46578 -0.01046 46 2PZ 0.93848 0.45388 0.48460 -0.03072 47 15 H 1S 0.87535 0.43866 0.43669 0.00197 48 16 C 1S 1.99122 0.99564 0.99558 0.00006 49 2S 1.21052 0.61622 0.59430 0.02192 50 2PX 1.02938 0.51973 0.50966 0.01007 51 2PY 1.02834 0.51910 0.50925 0.00985 52 2PZ 0.81727 0.55137 0.26590 0.28547 53 17 H 1S 0.87603 0.43083 0.44519 -0.01436 54 18 H 1S 0.85830 0.42177 0.43653 -0.01476 55 19 C 1S 1.99087 0.99543 0.99544 -0.00001 56 2S 1.16786 0.58339 0.58446 -0.00107 57 2PX 1.00016 0.49880 0.50136 -0.00256 58 2PY 0.94622 0.47182 0.47440 -0.00258 59 2PZ 0.93304 0.47928 0.45375 0.02553 60 20 H 1S 0.87300 0.43587 0.43713 -0.00126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.742679 0.464526 -0.026366 -0.008664 -0.026186 -0.024072 2 C 0.464526 4.785158 0.519278 -0.026186 -0.009988 0.388885 3 C -0.026366 0.519278 4.786075 0.466139 -0.033074 -0.023650 4 C -0.008664 -0.026186 0.466139 4.742679 0.464526 0.001307 5 C -0.026186 -0.009988 -0.033074 0.464526 4.785158 0.000026 6 H -0.024072 0.388885 -0.023650 0.001307 0.000026 0.539725 7 H 0.001306 -0.023509 0.388998 -0.024526 0.001312 -0.003786 8 H 0.001307 0.000026 0.001319 -0.024072 0.388885 0.000002 9 C 0.000004 0.000791 -0.027715 0.428091 -0.023317 -0.000014 10 C 0.000000 -0.000008 0.000733 -0.022312 -0.003488 0.000000 11 H 0.000000 0.000000 0.000010 -0.003566 -0.000451 0.000000 12 H -0.000001 0.000022 -0.003783 -0.025410 0.001046 -0.000002 13 H 0.000000 0.000000 -0.000015 0.001313 0.000014 0.000000 14 C 0.428091 -0.023317 0.000734 0.000004 0.000791 -0.003005 15 H -0.025410 0.001046 -0.000017 -0.000001 0.000022 0.000020 16 C -0.022312 -0.003488 0.000008 0.000000 -0.000008 -0.000490 17 H -0.003566 -0.000451 -0.000013 0.000000 0.000000 0.000554 18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018 19 C 0.466139 -0.033074 -0.010553 -0.026366 0.519278 0.001319 20 H -0.024526 0.001312 0.000033 0.001306 -0.023509 -0.000032 7 8 9 10 11 12 1 C 0.001306 0.001307 0.000004 0.000000 0.000000 -0.000001 2 C -0.023509 0.000026 0.000791 -0.000008 0.000000 0.000022 3 C 0.388998 0.001319 -0.027715 0.000733 0.000010 -0.003783 4 C -0.024526 -0.024072 0.428091 -0.022312 -0.003566 -0.025410 5 C 0.001312 0.388885 -0.023317 -0.003488 -0.000451 0.001046 6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002 7 H 0.535984 -0.000032 -0.003740 0.000030 0.000001 0.000944 8 H -0.000032 0.539725 -0.003005 -0.000490 0.000554 0.000020 9 C -0.003740 -0.003005 4.773484 0.553995 -0.023569 0.387656 10 C 0.000030 -0.000490 0.553995 4.804721 0.383786 -0.026935 11 H 0.000001 0.000554 -0.023569 0.383786 0.538463 0.001965 12 H 0.000944 0.000020 0.387656 -0.026935 0.001965 0.544835 13 H -0.000002 -0.000018 -0.023017 0.386697 -0.021152 -0.004989 14 C -0.000013 -0.000014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000033 -0.023650 0.000734 0.000008 -0.000013 -0.000017 20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.428091 -0.025410 -0.022312 -0.003566 0.001313 2 C 0.000000 -0.023317 0.001046 -0.003488 -0.000451 0.000014 3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000 4 C 0.001313 0.000004 -0.000001 0.000000 0.000000 0.000000 5 C 0.000014 0.000791 0.000022 -0.000008 0.000000 0.000000 6 H 0.000000 -0.003005 0.000020 -0.000490 0.000554 -0.000018 7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 0.000000 8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 0.000000 9 C -0.023017 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.386697 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.021152 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004989 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.519470 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.773484 0.387656 0.553995 -0.023569 -0.023017 15 H 0.000000 0.387656 0.544835 -0.026935 0.001965 -0.004989 16 C 0.000000 0.553995 -0.026935 4.804721 0.383786 0.386697 17 H 0.000000 -0.023569 0.001965 0.383786 0.538463 -0.021152 18 H 0.000000 -0.023017 -0.004989 0.386697 -0.021152 0.519470 19 C 0.000000 -0.027715 -0.003783 0.000733 0.000010 -0.000015 20 H 0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002 19 20 1 C 0.466139 -0.024526 2 C -0.033074 0.001312 3 C -0.010553 0.000033 4 C -0.026366 0.001306 5 C 0.519278 -0.023509 6 H 0.001319 -0.000032 7 H 0.000033 0.000002 8 H -0.023650 -0.003786 9 C 0.000734 -0.000013 10 C 0.000008 0.000000 11 H -0.000013 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.027715 -0.003740 15 H -0.003783 0.000944 16 C 0.000733 0.000030 17 H 0.000010 0.000001 18 H -0.000015 -0.000002 19 C 4.786075 0.388998 20 H 0.388998 0.535984 Mulliken atomic charges: 1 1 C 0.055738 2 C -0.041036 3 C -0.038142 4 C 0.055738 5 C -0.041036 6 H 0.123230 7 H 0.126997 8 H 0.123230 9 C -0.040366 10 C -0.076738 11 H 0.123971 12 H 0.124648 13 H 0.141698 14 C -0.040366 15 H 0.124648 16 C -0.076738 17 H 0.123971 18 H 0.141698 19 C -0.038142 20 H 0.126997 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055738 2 C 0.082194 3 C 0.088856 4 C 0.055738 5 C 0.082194 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084282 10 C 0.188931 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.084282 15 H 0.000000 16 C 0.188931 17 H 0.000000 18 H 0.000000 19 C 0.088856 20 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.207853 0.017569 -0.001771 -0.001182 -0.001766 -0.000159 2 C 0.017569 0.022811 -0.011975 -0.001766 -0.000516 0.000091 3 C -0.001771 -0.011975 0.016594 0.017217 0.000367 -0.000013 4 C -0.001182 -0.001766 0.017217 0.207853 0.017569 0.000002 5 C -0.001766 -0.000516 0.000367 0.017569 0.022811 -0.000001 6 H -0.000159 0.000091 -0.000013 0.000002 -0.000001 -0.001513 7 H 0.000003 -0.000013 0.000118 -0.000165 0.000004 0.000029 8 H 0.000002 -0.000001 0.000003 -0.000159 0.000091 0.000000 9 C 0.000006 0.000035 -0.000743 -0.020720 -0.000730 0.000000 10 C 0.000000 0.000001 -0.000042 -0.003263 -0.000386 0.000000 11 H 0.000000 0.000000 0.000000 0.000014 0.000046 0.000000 12 H 0.000000 0.000000 0.000032 -0.000143 0.000001 0.000000 13 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 14 C -0.020720 -0.000730 0.000033 0.000006 0.000035 0.000021 15 H -0.000143 0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.003263 -0.000386 0.000004 0.000000 0.000001 -0.000007 17 H 0.000014 0.000046 -0.000001 0.000000 0.000000 0.000018 18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.017217 0.000367 -0.000500 -0.001771 -0.011975 0.000003 20 H -0.000165 0.000004 -0.000001 0.000003 -0.000013 0.000000 7 8 9 10 11 12 1 C 0.000003 0.000002 0.000006 0.000000 0.000000 0.000000 2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 0.000000 3 C 0.000118 0.000003 -0.000743 -0.000042 0.000000 0.000032 4 C -0.000165 -0.000159 -0.020720 -0.003263 0.000014 -0.000143 5 C 0.000004 0.000091 -0.000730 -0.000386 0.000046 0.000001 6 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.001262 0.000000 0.000031 0.000000 0.000000 -0.000001 8 H 0.000000 -0.001513 0.000021 -0.000007 0.000018 0.000000 9 C 0.000031 0.000021 -0.058227 0.024039 -0.000126 0.000741 10 C 0.000000 -0.000007 0.024039 0.310592 -0.001593 -0.000331 11 H 0.000000 0.000018 -0.000126 -0.001593 -0.012695 0.000001 12 H -0.000001 0.000000 0.000741 -0.000331 0.000001 0.001623 13 H 0.000000 0.000000 -0.000154 -0.001648 -0.000026 0.000052 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000001 -0.000013 0.000033 0.000004 -0.000001 0.000000 20 H 0.000000 0.000029 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.020720 -0.000143 -0.003263 0.000014 0.000004 2 C 0.000000 -0.000730 0.000001 -0.000386 0.000046 0.000000 3 C 0.000000 0.000033 0.000000 0.000004 -0.000001 0.000000 4 C 0.000004 0.000006 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000035 0.000000 0.000001 0.000000 0.000000 6 H 0.000000 0.000021 0.000000 -0.000007 0.000018 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000154 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001648 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000026 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000052 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.012987 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.058227 0.000741 0.024039 -0.000126 -0.000154 15 H 0.000000 0.000741 0.001623 -0.000331 0.000001 0.000052 16 C 0.000000 0.024039 -0.000331 0.310592 -0.001593 -0.001648 17 H 0.000000 -0.000126 0.000001 -0.001593 -0.012695 -0.000026 18 H 0.000000 -0.000154 0.000052 -0.001648 -0.000026 -0.012987 19 C 0.000000 -0.000743 0.000032 -0.000042 0.000000 0.000000 20 H 0.000000 0.000031 -0.000001 0.000000 0.000000 0.000000 19 20 1 C 0.017217 -0.000165 2 C 0.000367 0.000004 3 C -0.000500 -0.000001 4 C -0.001771 0.000003 5 C -0.011975 -0.000013 6 H 0.000003 0.000000 7 H -0.000001 0.000000 8 H -0.000013 0.000029 9 C 0.000033 0.000000 10 C 0.000004 0.000000 11 H -0.000001 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C -0.000743 0.000031 15 H 0.000032 -0.000001 16 C -0.000042 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.016594 0.000118 20 H 0.000118 -0.001262 Mulliken atomic spin densities: 1 1 C 0.213500 2 C 0.025537 3 C 0.019323 4 C 0.213500 5 C 0.025537 6 H -0.001528 7 H -0.001258 8 H -0.001528 9 C -0.055795 10 C 0.327367 11 H -0.014360 12 H 0.001974 13 H -0.014758 14 C -0.055795 15 H 0.001974 16 C 0.327367 17 H -0.014360 18 H -0.014758 19 C 0.019323 20 H -0.001258 Sum of Mulliken spin densities= 1.00000 N-N= 4.458993288870D+02 E-N=-1.761452482247D+03 KE= 3.748927361550D+02 Symmetry AG KE= 1.816316630097D+02 Symmetry BG KE= 6.418598876063D+00 Symmetry AU KE= 4.703220519287D+00 Symmetry BU KE= 1.821392537500D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.25358 15.58511 2 (AG)--O -10.25354 15.58664 3 (BU)--O -10.21937 15.57973 4 (AG)--O -10.21933 15.57945 5 (BU)--O -10.21781 15.59384 6 (AG)--O -10.21780 15.58854 7 (BU)--O -10.21779 15.59137 8 (AG)--O -10.21769 15.60158 9 (BU)--O -10.21538 15.59361 10 (AG)--O -10.21538 15.59362 11 (AG)--O -1.02076 1.39399 12 (BU)--O -0.96195 1.47178 13 (AG)--O -0.92167 1.48054 14 (BU)--O -0.89903 1.52498 15 (BU)--O -0.87688 1.59069 16 (AG)--O -0.78725 1.37449 17 (AG)--O -0.75962 1.38623 18 (BU)--O -0.72275 1.36457 19 (AG)--O -0.70380 1.18201 20 (AG)--O -0.65031 1.05514 21 (BU)--O -0.63513 1.09744 22 (BU)--O -0.60374 1.30022 23 (BU)--O -0.59604 1.14039 24 (AG)--O -0.58792 1.13002 25 (BU)--O -0.56837 1.15748 26 (BU)--O -0.55243 1.31262 27 (AG)--O -0.53736 1.20529 28 (AU)--O -0.53365 1.06552 29 (BU)--O -0.50120 1.18240 30 (AG)--O -0.49297 1.37288 31 (AG)--O -0.48269 1.30278 32 (BG)--O -0.47370 1.18411 33 (AU)--O -0.41796 1.28520 34 (BG)--O -0.39417 1.32258 35 (BG)--O -0.36976 1.40644 36 (AU)--V -0.17751 1.70291 37 (AU)--V -0.11124 1.81829 38 (BG)--V -0.09444 1.83410 39 (AU)--V -0.02963 2.00930 40 (BG)--V 0.06019 2.20948 41 (AG)--V 0.13950 2.35590 42 (BU)--V 0.14907 2.17078 43 (BU)--V 0.17923 2.60724 44 (AG)--V 0.19662 2.21855 45 (AG)--V 0.21542 2.94176 46 (BU)--V 0.22102 2.75556 47 (AG)--V 0.23990 3.09487 48 (BU)--V 0.24157 2.26278 49 (BU)--V 0.26213 2.76488 50 (AG)--V 0.28528 2.79696 51 (AG)--V 0.32050 2.88008 52 (BU)--V 0.34375 2.84746 53 (AG)--V 0.37961 2.64245 54 (BU)--V 0.39898 3.20946 55 (BU)--V 0.42556 2.91300 56 (AG)--V 0.43815 2.92753 57 (AG)--V 0.47767 3.13638 58 (BU)--V 0.50598 3.40108 59 (AG)--V 0.56819 3.42507 60 (BU)--V 0.58203 3.46361 Orbital energies and kinetic energies (beta): 1 2 1 (BU)--O -10.25059 15.58815 2 (AG)--O -10.25055 15.58963 3 (BU)--O -10.21906 15.57994 4 (AG)--O -10.21902 15.57947 5 (BU)--O -10.21863 15.58983 6 (AG)--O -10.21863 15.58982 7 (BU)--O -10.21759 15.59773 8 (AG)--O -10.21749 15.60281 9 (AG)--O -10.21092 15.59593 10 (BU)--O -10.21092 15.59592 11 (AG)--O -1.01470 1.39075 12 (BU)--O -0.95450 1.46455 13 (AG)--O -0.91381 1.47352 14 (BU)--O -0.89740 1.52598 15 (BU)--O -0.86467 1.58016 16 (AG)--O -0.78194 1.35408 17 (AG)--O -0.75557 1.38933 18 (BU)--O -0.71884 1.34897 19 (AG)--O -0.70067 1.16705 20 (AG)--O -0.64811 1.05801 21 (BU)--O -0.63306 1.09824 22 (BU)--O -0.60100 1.29785 23 (BU)--O -0.59325 1.13705 24 (AG)--O -0.58503 1.13152 25 (BU)--O -0.56766 1.15352 26 (BU)--O -0.54949 1.31801 27 (AG)--O -0.53540 1.20325 28 (AU)--O -0.51735 1.06386 29 (BU)--O -0.49959 1.17711 30 (AG)--O -0.49147 1.37168 31 (AG)--O -0.48112 1.30162 32 (BG)--O -0.45083 1.18290 33 (BG)--O -0.39103 1.32257 34 (AU)--O -0.38884 1.28864 35 (BG)--V -0.30053 1.40992 36 (AU)--V -0.14705 1.70146 37 (AU)--V -0.10317 1.81836 38 (BG)--V -0.07374 1.83037 39 (AU)--V -0.00823 2.00889 40 (BG)--V 0.07640 2.21096 41 (AG)--V 0.14194 2.33333 42 (BU)--V 0.15096 2.14468 43 (BU)--V 0.18110 2.61489 44 (AG)--V 0.19811 2.20349 45 (AG)--V 0.22105 2.96426 46 (BU)--V 0.22637 2.78127 47 (BU)--V 0.24293 2.25298 48 (AG)--V 0.24659 3.13437 49 (BU)--V 0.26928 2.76308 50 (AG)--V 0.29046 2.77878 51 (AG)--V 0.32424 2.88761 52 (BU)--V 0.34722 2.85292 53 (AG)--V 0.38108 2.64389 54 (BU)--V 0.40112 3.20903 55 (BU)--V 0.42989 2.92534 56 (AG)--V 0.44071 2.93394 57 (AG)--V 0.48146 3.14403 58 (BU)--V 0.51138 3.41431 59 (AG)--V 0.57192 3.43058 60 (BU)--V 0.58520 3.47055 Total kinetic energy from orbitals= 3.748927361550D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02557 28.74505 10.25695 9.58832 2 C(13) -0.00085 -0.95335 -0.34018 -0.31800 3 C(13) -0.00179 -2.01669 -0.71961 -0.67270 4 C(13) 0.02557 28.74505 10.25695 9.58832 5 C(13) -0.00085 -0.95335 -0.34018 -0.31800 6 H(1) -0.00061 -2.70539 -0.96535 -0.90242 7 H(1) -0.00051 -2.26376 -0.80777 -0.75511 8 H(1) -0.00061 -2.70539 -0.96535 -0.90242 9 C(13) -0.01547 -17.38777 -6.20439 -5.79994 10 C(13) 0.03898 43.82536 15.63798 14.61857 11 H(1) -0.00507 -22.65201 -8.08280 -7.55590 12 H(1) 0.00064 2.84599 1.01552 0.94932 13 H(1) -0.00521 -23.30132 -8.31449 -7.77248 14 C(13) -0.01547 -17.38777 -6.20439 -5.79994 15 H(1) 0.00064 2.84599 1.01552 0.94932 16 C(13) 0.03898 43.82536 15.63798 14.61857 17 H(1) -0.00507 -22.65201 -8.08280 -7.55590 18 H(1) -0.00521 -23.30132 -8.31449 -7.77248 19 C(13) -0.00179 -2.01669 -0.71961 -0.67270 20 H(1) -0.00051 -2.26376 -0.80777 -0.75511 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.113327 -0.110184 0.223511 2 Atom -0.012158 -0.017719 0.029876 3 Atom -0.011097 -0.012806 0.023902 4 Atom -0.113327 -0.110184 0.223511 5 Atom -0.012158 -0.017719 0.029876 6 Atom 0.005610 -0.000560 -0.005050 7 Atom 0.007304 -0.003284 -0.004020 8 Atom 0.005610 -0.000560 -0.005050 9 Atom 0.014916 0.030188 -0.045104 10 Atom -0.168714 -0.164700 0.333414 11 Atom 0.029727 -0.020755 -0.008972 12 Atom 0.002102 0.002379 -0.004481 13 Atom -0.019478 0.027759 -0.008281 14 Atom 0.014916 0.030188 -0.045104 15 Atom 0.002102 0.002379 -0.004481 16 Atom -0.168714 -0.164700 0.333414 17 Atom 0.029727 -0.020755 -0.008972 18 Atom -0.019478 0.027759 -0.008281 19 Atom -0.011097 -0.012806 0.023902 20 Atom 0.007304 -0.003284 -0.004020 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002742 0.000000 0.000000 2 Atom -0.002503 0.000000 0.000000 3 Atom 0.005019 0.000000 0.000000 4 Atom 0.002742 0.000000 0.000000 5 Atom -0.002503 0.000000 0.000000 6 Atom 0.002278 0.000000 0.000000 7 Atom 0.000007 0.000000 0.000000 8 Atom 0.002278 0.000000 0.000000 9 Atom 0.012938 0.000000 0.000000 10 Atom -0.001128 0.000000 0.000000 11 Atom -0.005515 0.000000 0.000000 12 Atom 0.003022 0.000000 0.000000 13 Atom -0.016083 0.000000 0.000000 14 Atom 0.012938 0.000000 0.000000 15 Atom 0.003022 0.000000 0.000000 16 Atom -0.001128 0.000000 0.000000 17 Atom -0.005515 0.000000 0.000000 18 Atom -0.016083 0.000000 0.000000 19 Atom 0.005019 0.000000 0.000000 20 Atom 0.000007 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1149 -15.421 -5.502 -5.144 0.8652 -0.5014 0.0000 1 C(13) Bbb -0.1086 -14.572 -5.200 -4.861 0.5014 0.8652 0.0000 Bcc 0.2235 29.993 10.702 10.005 0.0000 0.0000 1.0000 Baa -0.0187 -2.507 -0.894 -0.836 0.3583 0.9336 0.0000 2 C(13) Bbb -0.0112 -1.503 -0.536 -0.501 0.9336 -0.3583 0.0000 Bcc 0.0299 4.009 1.431 1.337 0.0000 0.0000 1.0000 Baa -0.0170 -2.287 -0.816 -0.763 -0.6450 0.7641 0.0000 3 C(13) Bbb -0.0069 -0.921 -0.328 -0.307 0.7641 0.6450 0.0000 Bcc 0.0239 3.207 1.145 1.070 0.0000 0.0000 1.0000 Baa -0.1149 -15.421 -5.502 -5.144 0.8652 -0.5014 0.0000 4 C(13) Bbb -0.1086 -14.572 -5.200 -4.861 0.5014 0.8652 0.0000 Bcc 0.2235 29.993 10.702 10.005 0.0000 0.0000 1.0000 Baa -0.0187 -2.507 -0.894 -0.836 0.3583 0.9336 0.0000 5 C(13) Bbb -0.0112 -1.503 -0.536 -0.501 0.9336 -0.3583 0.0000 Bcc 0.0299 4.009 1.431 1.337 0.0000 0.0000 1.0000 Baa -0.0050 -2.694 -0.961 -0.899 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 -0.3127 0.9498 0.0000 Bcc 0.0064 3.394 1.211 1.132 0.9498 0.3127 0.0000 Baa -0.0040 -2.145 -0.765 -0.715 0.0000 0.0000 1.0000 7 H(1) Bbb -0.0033 -1.752 -0.625 -0.584 -0.0007 1.0000 0.0000 Bcc 0.0073 3.897 1.391 1.300 1.0000 0.0007 0.0000 Baa -0.0050 -2.694 -0.961 -0.899 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 -0.3127 0.9498 0.0000 Bcc 0.0064 3.394 1.211 1.132 0.9498 0.3127 0.0000 Baa -0.0451 -6.053 -2.160 -2.019 0.0000 0.0000 1.0000 9 C(13) Bbb 0.0075 1.010 0.360 0.337 0.8684 -0.4958 0.0000 Bcc 0.0376 5.042 1.799 1.682 0.4958 0.8684 0.0000 Baa -0.1690 -22.679 -8.093 -7.565 0.9674 0.2533 0.0000 10 C(13) Bbb -0.1644 -22.062 -7.872 -7.359 -0.2533 0.9674 0.0000 Bcc 0.3334 44.741 15.965 14.924 0.0000 0.0000 1.0000 Baa -0.0214 -11.392 -4.065 -3.800 0.1074 0.9942 0.0000 11 H(1) Bbb -0.0090 -4.787 -1.708 -1.597 0.0000 0.0000 1.0000 Bcc 0.0303 16.179 5.773 5.397 0.9942 -0.1074 0.0000 Baa -0.0045 -2.391 -0.853 -0.797 0.0000 0.0000 1.0000 12 H(1) Bbb -0.0008 -0.419 -0.149 -0.140 0.7231 -0.6907 0.0000 Bcc 0.0053 2.809 1.002 0.937 0.6907 0.7231 0.0000 Baa -0.0244 -13.037 -4.652 -4.349 0.9557 0.2945 0.0000 13 H(1) Bbb -0.0083 -4.419 -1.577 -1.474 0.0000 0.0000 1.0000 Bcc 0.0327 17.455 6.228 5.822 -0.2945 0.9557 0.0000 Baa -0.0451 -6.053 -2.160 -2.019 0.0000 0.0000 1.0000 14 C(13) Bbb 0.0075 1.010 0.360 0.337 0.8684 -0.4958 0.0000 Bcc 0.0376 5.042 1.799 1.682 0.4958 0.8684 0.0000 Baa -0.0045 -2.391 -0.853 -0.797 0.0000 0.0000 1.0000 15 H(1) Bbb -0.0008 -0.419 -0.149 -0.140 0.7231 -0.6907 0.0000 Bcc 0.0053 2.809 1.002 0.937 0.6907 0.7231 0.0000 Baa -0.1690 -22.679 -8.093 -7.565 0.9674 0.2533 0.0000 16 C(13) Bbb -0.1644 -22.062 -7.872 -7.359 -0.2533 0.9674 0.0000 Bcc 0.3334 44.741 15.965 14.924 0.0000 0.0000 1.0000 Baa -0.0214 -11.392 -4.065 -3.800 0.1074 0.9942 0.0000 17 H(1) Bbb -0.0090 -4.787 -1.708 -1.597 0.0000 0.0000 1.0000 Bcc 0.0303 16.179 5.773 5.397 0.9942 -0.1074 0.0000 Baa -0.0244 -13.037 -4.652 -4.349 0.9557 0.2945 0.0000 18 H(1) Bbb -0.0083 -4.419 -1.577 -1.474 0.0000 0.0000 1.0000 Bcc 0.0327 17.455 6.228 5.822 -0.2945 0.9557 0.0000 Baa -0.0170 -2.287 -0.816 -0.763 -0.6450 0.7641 0.0000 19 C(13) Bbb -0.0069 -0.921 -0.328 -0.307 0.7641 0.6450 0.0000 Bcc 0.0239 3.207 1.145 1.070 0.0000 0.0000 1.0000 Baa -0.0040 -2.145 -0.765 -0.715 0.0000 0.0000 1.0000 20 H(1) Bbb -0.0033 -1.752 -0.625 -0.584 -0.0007 1.0000 0.0000 Bcc 0.0073 3.897 1.391 1.300 1.0000 0.0007 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Aug 28 16:45:18 2006, MaxMem= 13107200 cpu: 0.4 (Enter /home/no228/Tools/g03/l9999.exe) Test job not archived. 1\1\GINC-SANDWI\SP\UB3LYP\STO-3G\C10H10(1+,2)\NO228\28-Aug-2006\0\\#P UB3LYP/STO-3G POP=FULL IOP(3/33=1,3/36=-1)\\Notitle\\1,2\C\C,1,1.42115 359\C,2,1.4021734,1,120.85704891\C,3,1.42244766,2,121.35373441,1,0.,0\ C,4,1.42115359,3,117.78921668,2,0.,0\H,2,1.09761941,1,119.76455629,5,1 80.,0\H,3,1.09866227,2,119.62884041,1,180.,0\H,5,1.09761941,4,119.7645 5629,3,180.,0\C,4,1.49760663,3,119.17161712,2,180.,0\C,9,1.34426798,4, 126.5934113,3,180.,0\H,10,1.09599008,9,122.64703396,4,0.,0\H,9,1.10040 656,4,114.43382075,3,0.,0\H,10,1.09622825,9,121.22829314,4,180.,0\C,1, 1.49760663,2,123.0391662,3,180.,0\H,14,1.10040656,1,114.43382075,2,180 .,0\C,14,1.34426798,1,126.5934113,2,0.,0\H,16,1.09599008,14,122.647033 96,1,0.,0\H,16,1.09622825,14,121.22829314,1,180.,0\C,5,1.4021734,4,120 .85704891,3,0.,0\H,19,1.09866227,5,119.62884041,4,180.,0\\Version=x86- Linux-G03RevB.04\State=2-BG\HF=-382.0813786\S2=0.777714\S2-1=0.\S2A=0. 750383\RMSD=1.776e-05\PG=C02H [SGH(C10H10)]\\@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Aug 28 16:45:19 2006. cclib-1.1/data/Gaussian/basicGaussian03/CO_TD_delta.gjf0000664000175000017500000000030712106006177022500 0ustar noelnoel00000000000000#p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc) co pbe0 0 1 C 0 0.000000 0.000000 -0.643075 O 0 0.000000 0.000000 0.482306 cclib-1.1/data/Gaussian/basicGaussian03/dvb_ir.gjf0000664000175000017500000000013012106006177021676 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p b3lyp/sto-3g guess=read freq geom=allcheck cclib-1.1/data/Gaussian/basicGaussian03/metadata.txt0000664000175000017500000000104512106006177022270 0ustar noelnoel00000000000000********** water_mp* ********** uname -a: Linux puffin 2.6.17.13 #3 SMP PREEMPT Thu Dec 21 11:03:18 CET 2006 i686 Intel(R) Pentium(R) 4 CPU 3.20GHz GenuineIntel GNU/Linux Note: Density can currently be formed only for MP2, MP3, and MP4(SDQ). ********** Gaussian 03, Revision B.04 Windows XP Intel Celeron Original Z-matrix created using GaussView (as far as I remember). Gaussian 03, Rev. B.04 Linux Intel P4 dvb_sp_basis uses the coordinates in dvb_raman to do a SP calc with basis set information. Removed the nosym for dvb_un_sp to create _b. cclib-1.1/data/Gaussian/basicGaussian03/water_mp4sdq.log0000664000175000017500000006142212106006177023071 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_mp4sdq.com Output=water_mp4sdq.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-c1IyV9/Gau-5445.inp -scrdir=/scratch/langner/g03-scratch-c1IyV9/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 5446. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 7-Aug-2007 ********************************************* ----------------------------------------------------- #P MP4(SDQ)/STO-3G Density Pop=(Full,NaturalOrbitals) ----------------------------------------------------- 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=4,15=1/13; 11/28=-12,32=3,42=3/11; 10/5=9,13=10/2; 6/7=3,22=-1,31=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 7 11:44:28 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Aug 7 11:44:28 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Tue Aug 7 11:44:28 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=4 ISComp=2. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l913.exe) CIDS: MDV= 6291456. Using DD3R+UMP44R for 1st iteration, S=T. Using DD3R+UMP44R for 2nd and later iterations. R2 and R3 integrals will be kept in memory, NReq= 400812. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. UMP4 with singles,doubles and quadruples ======================================== DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Largest amplitude= 5.85E-02 Performing MP4 gradient calculation. DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.29245531E-03 E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 E4(DQ)= -0.31002165E-02 UMP4(DQ)= -0.75015901148E+02 E4(SDQ)= -0.32127250E-02 UMP4(SDQ)= -0.75016013656E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.75012100008E+02 E(CISD,4)= -0.75015749241E+02 Largest amplitude= 7.45E-02 Discarding MO integrals. Leave Link 913 at Tue Aug 7 11:44:29 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l1111.exe) Selected functions: Compute SDQ-MP4 2PDM. IO1PDM= 0 IOW= 0 IO2PDM= 0. NGot= 6291456. Frozen-core window: NFC= 1 NFV= 0. Leave Link 1111 at Tue Aug 7 11:44:30 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/gaussian-2003-B.03/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP4 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0E-10 RMS, and 1.0E-09 maximum. Secondary convergence is 1.0E-12 RMS, and 1.0E-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Store integrals in memory, NReq= 400515. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. Inv2: IOpt= 1 Iter= 1 AM= 2.10E-17 Conv= 1.00E-12. Inverted reduced A of dimension 4 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Aug 7 11:44:30 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP4 density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Natural Orbital Coefficients 1 2 3 4 5 EIGENVALUES -- 2.00000 1.99841 1.99797 1.97688 1.97342 1 1 O 1S 1.00133 0.00000 0.22327 0.03595 0.00000 2 2S -0.00417 0.00000 -1.00052 0.01256 0.00000 3 2PX 0.00000 1.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.60184 5 2PZ -0.01351 0.00000 -0.29810 0.71340 0.00000 6 2 H 1S -0.00460 0.00000 0.02364 -0.33680 -0.44759 7 3 H 1S -0.00460 0.00000 0.02364 -0.33680 0.44759 6 7 EIGENVALUES -- 0.02693 0.02639 1 1 O 1S 0.00000 0.12671 2 2S 0.00000 -0.82458 3 2PX 0.00000 0.00000 4 2PY -0.97739 0.00000 5 2PZ 0.00000 0.74295 6 2 H 1S 0.80824 0.77196 7 3 H 1S -0.80824 0.77196 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10791 2 2S -0.45653 2.01834 3 2PX 0.00000 0.00000 1.99841 4 2PY 0.00000 0.00000 0.00000 0.74052 5 2PZ -0.10686 0.59756 0.00000 0.00000 1.19858 6 2 H 1S -0.02003 -0.07237 0.00000 0.51032 -0.47380 7 3 H 1S -0.02003 -0.07237 0.00000 -0.51032 -0.47380 6 7 6 2 H 1S 0.65407 7 3 H 1S -0.17182 0.65407 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10791 2 2S -0.10806 2.01834 3 2PX 0.00000 0.00000 1.99841 4 2PY 0.00000 0.00000 0.00000 0.74052 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.19858 6 2 H 1S -0.00100 -0.03282 0.00000 0.15562 0.10888 7 3 H 1S -0.00100 -0.03282 0.00000 0.15562 0.10888 6 7 6 2 H 1S 0.65407 7 3 H 1S -0.03922 0.65407 Gross orbital populations: 1 1 1 O 1S 1.99785 2 2S 1.84463 3 2PX 1.99841 4 2PY 1.05175 5 2PZ 1.41633 6 2 H 1S 0.84552 7 3 H 1S 0.84552 Condensed to atoms (all electrons): 1 2 3 1 O 7.847621 0.230669 0.230669 2 H 0.230669 0.654072 -0.039220 3 H 0.230669 -0.039220 0.654072 Mulliken atomic charges: 1 1 O -0.308959 2 H 0.154480 3 H 0.154480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.4270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5600 Tot= 1.5600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1350 YY= -4.4439 ZZ= -5.4728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7845 YY= 0.9067 ZZ= -0.1222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0300 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0368 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4740 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2862 YYYY= -7.1398 ZZZZ= -5.1054 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8948 XXZZ= -1.4317 YYZZ= -1.8456 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.962739424846E+02 KE= 7.455745139512E+01 Symmetry A1 KE= 6.658344177254E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.053429191310E+00 Symmetry B2 KE= 2.920580431265E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Total kinetic energy from orbitals= 7.451686028026E+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 7 11:44:30 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RMP4SDQ-FC\STO-3G\H2O1\LANGNER\07-Aug-2007\0\\#P MP 4(SDQ)/STO-3G DENSITY POP=(FULL,NATURALORBITALS)\\Water\\0,1\O\H,1,0.9 9\H,1,0.99,2,106.\\Version=x86-Linux-G03RevB.03\State=1-A1\HF=-74.9643 288\MP2=-75.0022821\MP3=-75.0128009\MP4D=-75.0161936\MP4DQ=-75.0159011 \MP4SDQ=-75.0160137\RMSD=2.621e-10\Dipole=0.4901773,0.,0.3693751\PG=C0 2V [C2(O1),SGV(H2)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Aug 7 11:44:30 2007. cclib-1.1/data/Gaussian/basicGaussian03/water_cis.log0000664000175000017500000007617712106006177022454 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_cis.com Output=water_cis.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-fQdTlw/Gau-1453.inp -scrdir=/scratch/langner/g03-scratch-fQdTlw/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 1454. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 7-Aug-2007 ********************************************* ----------------------------------------------------------------- #P CIS(50-50,NStates=5)/STO-3G Density Pop=(Full,NaturalOrbitals) ----------------------------------------------------------------- 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1/1,4; 9/15=1,41=5,42=3,48=2/14; 10/5=4,13=10/2; 6/7=3,22=-1,31=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 7 01:39:21 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Aug 7 01:39:21 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Tue Aug 7 01:39:21 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l308.exe) Leave Link 308 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=3 ISComp=1. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Tue Aug 7 01:39:22 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l914.exe) RHF ground state MDV= 6291456 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 16 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Davidson Disk Diagonalization: ConvIn= 1.00E-06 SkipCon=T Conv= 1.00E-06. Max sub-space: 200 roots to seek: 32 dimension of matrix: 16 *** WARNING: Number of orthogonal guesses is 16 Iteration 1 Dimension 16 NMult 16 New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 6 New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 3 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : 10.177283053662773 Root 2 : 12.226644820944202 Root 3 : 12.274319881375355 Root 4 : 12.904010087957952 Root 5 : 14.131511077636629 Root 6 : 14.246597778026182 Root 7 : 15.863541964804343 Root 8 : 17.048166098754237 Root 9 : 18.161279767354742 Root 10 : 19.183269352518934 Root 11 : 21.059581422446829 Root 12 : 28.094240611864453 Root 13 : 33.595347155315714 Root 14 : 36.776094749940945 Root 15 : 38.900422624201930 Root 16 : 39.912491613171468 Convergence achieved for final wavefunctions. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 -0.1058 0.0000 0.0000 0.0034 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4349 0.0735 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 -0.3367 0.0000 0.0505 10 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 -0.1384 0.0000 0.0000 0.0284 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.3246 0.1205 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.1527 0.0000 0.0233 10 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.5007 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6833 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.7359 0.0000 0.0000 10 0.0000 0.0000 0.0000 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0146 0.0000 0.0000 -0.0098 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.1412 0.0941 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 -0.0514 0.0000 0.0343 10 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Triplet-B1 10.1773 eV 121.82 nm f=0.0000 5 -> 6 0.70711 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -74.5903204994 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-B1 12.2266 eV 101.40 nm f=0.0034 5 -> 6 0.70711 Excited State 3: Triplet-A1 12.2743 eV 101.01 nm f=0.0000 3 -> 7 -0.16334 4 -> 6 0.68423 Excited State 4: Triplet-A2 12.9040 eV 96.08 nm f=0.0000 5 -> 7 0.70711 Excited State 5: Triplet-B2 14.1315 eV 87.74 nm f=0.0000 3 -> 6 -0.37900 4 -> 7 0.59603 Excited State 6: Singlet-A2 14.2466 eV 87.03 nm f=0.0000 5 -> 7 0.70711 Excited State 7: Singlet-A1 15.8635 eV 78.16 nm f=0.0735 3 -> 7 0.17520 4 -> 6 0.68369 Excited State 8: Triplet-B2 17.0482 eV 72.73 nm f=0.0000 3 -> 6 0.58973 4 -> 7 0.37995 Excited State 9: Singlet-B2 18.1613 eV 68.27 nm f=0.0505 3 -> 6 0.31164 4 -> 7 0.63472 Excited State 10: Triplet-A1 19.1833 eV 64.63 nm f=0.0000 2 -> 6 0.10940 3 -> 7 0.67682 4 -> 6 0.17305 The selected state is a triplet Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 0. Leave Link 914 at Tue Aug 7 01:39:23 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing CIS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0E-10 RMS, and 1.0E-09 maximum. Secondary convergence is 1.0E-12 RMS, and 1.0E-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Store integrals in memory, NReq= 400515. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. Inv2: IOpt= 1 Iter= 1 AM= 1.52E-16 Conv= 1.00E-12. Inverted reduced A of dimension 4 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Aug 7 01:39:23 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the CI density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Natural Orbital Coefficients 1 2 3 4 5 EIGENVALUES -- 2.01580 2.00363 2.00000 2.00000 1.00000 1 1 O 1S 0.00000 -0.15731 -0.46306 0.90091 0.00000 2 2S 0.00000 0.75440 -0.47003 -0.34319 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY -0.68707 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.71307 0.33113 0.23288 0.00000 6 2 H 1S -0.37330 -0.16030 -0.20170 -0.15634 0.00000 7 3 H 1S 0.37330 -0.16030 -0.20170 -0.15634 0.00000 6 7 EIGENVALUES -- 0.99637 -0.01580 1 1 O 1S 0.13804 0.00000 2 2S -0.87938 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 -0.91947 5 2PZ 0.69108 0.00000 6 2 H 1S 0.78684 0.84513 7 3 H 1S 0.78684 -0.84513 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.12069 2 2S -0.54178 2.58823 3 2PX 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.00000 0.93824 5 2PZ -0.01676 0.00119 0.00000 0.00000 1.82241 6 2 H 1S 0.06383 -0.63480 0.00000 0.52930 0.10638 7 3 H 1S 0.06383 -0.63480 0.00000 -0.52930 0.10638 6 7 6 2 H 1S 1.06822 7 3 H 1S 0.52899 1.06822 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.12069 2 2S -0.12824 2.58823 3 2PX 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.00000 0.93824 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.82241 6 2 H 1S 0.00319 -0.28790 0.00000 0.16140 -0.02445 7 3 H 1S 0.00319 -0.28790 0.00000 0.16140 -0.02445 6 7 6 2 H 1S 1.06822 7 3 H 1S 0.12075 1.06822 Gross orbital populations: 1 1 1 O 1S 1.99883 2 2S 1.88419 3 2PX 1.00000 4 2PY 1.26105 5 2PZ 1.77352 6 2 H 1S 1.04121 7 3 H 1S 1.04121 Condensed to atoms (all electrons): 1 2 3 1 O 8.213093 -0.147755 -0.147755 2 H -0.147755 1.068215 0.120749 3 H -0.147755 0.120749 1.068215 Mulliken atomic charges: 1 1 O 0.082418 2 H -0.041209 3 H -0.041209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 20.3949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0537 Tot= 0.0537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5983 YY= -6.5428 ZZ= -6.5575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6346 YY= -0.3099 ZZ= -0.3247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2383 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4379 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2019 YYYY= -11.1600 ZZZZ= -6.9695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3231 XXZZ= -1.6719 YYZZ= -3.0445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.954060526330E+02 KE= 7.500114913059E+01 Symmetry A1 KE= 6.925293878755E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 2.528731226009E+00 Symmetry B2 KE= 3.219479117035E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Total kinetic energy from orbitals= 7.451686028026E+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 7 01:39:23 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RCIS-FC\STO-3G\H2O1\LANGNER\07-Aug-2007\0\\#P CIS(5 0-50,NSTATES=5)/STO-3G DENSITY POP=(FULL,NATURALORBITALS)\\Water\\0,1\ O\H,1,0.99\H,1,0.99,2,106.\\Version=x86-Linux-G03RevB.03\State=1-A1\HF =-74.9643288\MP2=-75.0022821\RMSD=2.621e-10\Dipole=-0.0168632,0.,-0.01 27073\PG=C02V [C2(O1),SGV(H2)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Aug 7 01:39:23 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_sp_basis.log0000664000175000017500000012170212106006177023113 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g03 Input=dvb_raman.gjf Output=dvb_raman.log Initial command: /home/no228/Tools/g03/l1.exe /home/no228/Tools/cclib/cclib/data/Gaussian/basicGaussian03/tmp/Gau-1999.inp -scrdir=/home/no228/Tools/cclib/cclib/data/Gaussian/basicGaussian03/tmp/ Entering Link 1 = /home/no228/Tools/g03/l1.exe PID= 2000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 27-Jul-2006 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------ #p rb3lyp/sto-3g gfinput ------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 27 20:39:46 2006, MaxMem= 13107200 cpu: 0.1 (Enter /home/no228/Tools/g03/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Thu Jul 27 20:39:47 2006, MaxMem= 13107200 cpu: 0.1 (Enter /home/no228/Tools/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Thu Jul 27 20:39:47 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l301.exe) Standard basis: STO-3G (5D, 7F) AO basis set in the form of general basis input: 1 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 2 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 3 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 4 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 5 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 6 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 7 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 8 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 9 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 10 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 11 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 12 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 13 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 14 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 15 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 16 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 17 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 18 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 19 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 20 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288870 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 27 20:39:47 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Thu Jul 27 20:39:48 2006, MaxMem= 13107200 cpu: 0.9 (Enter /home/no228/Tools/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 27 20:39:48 2006, MaxMem= 13107200 cpu: 0.0 (Enter /home/no228/Tools/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -382.333246093853 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Thu Jul 27 20:39:49 2006, MaxMem= 13107200 cpu: 0.4 (Enter /home/no228/Tools/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.226228802792 DIIS: error= 2.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.226228802792 IErMin= 1 ErrMin= 2.16D-02 ErrMax= 2.16D-02 EMaxC= 1.00D-01 BMatC= 5.61D-02 BMatP= 5.61D-02 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.58D-03 MaxDP=1.13D-01 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: E= -382.271798746614 Delta-E= -0.045569943822 Rises=F Damp=T DIIS: error= 4.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.271798746614 IErMin= 2 ErrMin= 4.94D-03 ErrMax= 4.94D-03 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 5.61D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 Coeff-Com: -0.273D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.260D+00 0.126D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.52D-02 DE=-4.56D-02 OVMax= 3.03D-02 Cycle 3 Pass 1 IDiag 1: E= -382.306225512504 Delta-E= -0.034426765890 Rises=F Damp=F DIIS: error= 5.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.306225512504 IErMin= 2 ErrMin= 4.94D-03 ErrMax= 5.86D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 3.56D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 Coeff-Com: -0.170D+00 0.730D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.160D+00 0.687D+00 0.473D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=2.57D-02 DE=-3.44D-02 OVMax= 1.98D-02 Cycle 4 Pass 1 IDiag 1: E= -382.308027387917 Delta-E= -0.001801875412 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308027387917 IErMin= 4 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: -0.119D-01 0.461D-01 0.254D+00 0.712D+00 Coeff-En: 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.116D-01 0.452D-01 0.251D+00 0.716D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=7.38D-03 DE=-1.80D-03 OVMax= 6.35D-03 Cycle 5 Pass 1 IDiag 1: E= -382.308241012896 Delta-E= -0.000213624980 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308241012896 IErMin= 5 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.947D-03 0.167D-02 0.127D+00 0.402D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.943D-03 0.166D-02 0.127D+00 0.401D+00 0.472D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=9.04D-04 DE=-2.14D-04 OVMax= 8.34D-04 Cycle 6 Pass 1 IDiag 1: E= -382.308251112888 Delta-E= -0.000010099992 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308251112888 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 8.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.384D-03 0.238D-01 0.735D-01 0.109D+00 0.794D+00 Coeff: 0.140D-04-0.384D-03 0.238D-01 0.735D-01 0.109D+00 0.794D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=6.55D-05 DE=-1.01D-05 OVMax= 1.32D-04 SCF Done: E(RB+HF-LYP) = -382.308251113 A.U. after 6 cycles Convg = 0.5258D-05 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473252509D+02 PE=-1.776415411581D+03 EE= 5.723605063305D+02 Leave Link 502 at Thu Jul 27 20:39:54 2006, MaxMem= 13107200 cpu: 5.2 (Enter /home/no228/Tools/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02018 -10.02014 -10.00815 -10.00815 -10.00676 Alpha occ. eigenvalues -- -10.00675 -10.00602 -10.00588 -9.99235 -9.99235 Alpha occ. eigenvalues -- -0.80948 -0.75399 -0.71797 -0.69976 -0.66750 Alpha occ. eigenvalues -- -0.58868 -0.55891 -0.53167 -0.51016 -0.45745 Alpha occ. eigenvalues -- -0.43937 -0.41059 -0.39795 -0.39608 -0.37396 Alpha occ. eigenvalues -- -0.35115 -0.34730 -0.32449 -0.31126 -0.29278 Alpha occ. eigenvalues -- -0.28745 -0.26355 -0.21245 -0.19503 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09039 0.11060 0.18220 0.27254 Alpha virt. eigenvalues -- 0.33223 0.34072 0.37938 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43965 0.45276 0.47827 Alpha virt. eigenvalues -- 0.52625 0.54583 0.57602 0.59946 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71723 0.77957 0.79460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778684 0.488321 -0.027149 -0.009776 -0.026979 -0.024564 2 C 0.488321 4.810599 0.508964 -0.026979 -0.010505 0.387879 3 C -0.027149 0.508964 4.815058 0.488802 -0.030711 -0.025275 4 C -0.009776 -0.026979 0.488802 4.778684 0.488321 0.001331 5 C -0.026979 -0.010505 -0.030711 0.488321 4.810599 0.000032 6 H -0.024564 0.387879 -0.025275 0.001331 0.000032 0.587018 7 H 0.001335 -0.025206 0.387924 -0.025304 0.001342 -0.003826 8 H 0.001331 0.000032 0.001346 -0.024564 0.387879 0.000002 9 C 0.000016 0.000818 -0.028765 0.411857 -0.024072 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026069 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411857 -0.024072 0.000749 0.000016 0.000818 -0.003040 15 H -0.026069 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000608 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488802 -0.030711 -0.011066 -0.027149 0.508964 0.001346 20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387924 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025304 -0.024564 0.411857 -0.023794 -0.003533 -0.026069 5 C 0.001342 0.387879 -0.024072 -0.003969 -0.000563 0.001086 6 H -0.003826 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588900 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.587018 -0.003040 -0.000608 0.000563 0.000019 9 C -0.003903 -0.003040 4.798313 0.586090 -0.023816 0.386255 10 C 0.000029 -0.000608 0.586090 4.849862 0.385952 -0.027660 11 H 0.000001 0.000563 -0.023816 0.385952 0.586732 0.002044 12 H 0.001033 0.000019 0.386255 -0.027660 0.002044 0.595438 13 H -0.000002 -0.000017 -0.024045 0.388264 -0.023726 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025275 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003826 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411857 -0.026069 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024072 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000608 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388264 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023726 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583939 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798313 0.386255 0.586090 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595438 -0.027660 0.002044 -0.005090 16 C 0.000000 0.586090 -0.027660 4.849862 0.385952 0.388264 17 H 0.000000 -0.023816 0.002044 0.385952 0.586732 -0.023726 18 H 0.000000 -0.024045 -0.005090 0.388264 -0.023726 0.583939 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488802 -0.025304 2 C -0.030711 0.001342 3 C -0.011066 0.000039 4 C -0.027149 0.001335 5 C 0.508964 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025275 -0.003826 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815058 0.387924 20 H 0.387924 0.588900 Mulliken atomic charges: 1 1 C -0.004495 2 C -0.077072 3 C -0.076618 4 C -0.004495 5 C -0.077072 6 H 0.079189 7 H 0.077679 8 H 0.079189 9 C -0.076428 10 C -0.154855 11 H 0.076344 12 H 0.076902 13 H 0.079355 14 C -0.076428 15 H 0.076902 16 C -0.154855 17 H 0.076344 18 H 0.079355 19 C -0.076618 20 H 0.077679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004495 2 C 0.002117 3 C 0.001062 4 C -0.004495 5 C 0.002117 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000473 10 C 0.000844 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000473 15 H 0.000000 16 C 0.000844 17 H 0.000000 18 H 0.000000 19 C 0.001062 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1861.7290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2218 YY= -50.7209 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9675 YY= 2.4684 ZZ= -5.4360 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0987 YYYY= -1862.0333 ZZZZ= -47.6115 XXXY= 13.8173 XXXZ= 0.0000 YYYX= 8.0829 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7193 XXZZ= -72.2590 YYZZ= -367.5334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288870D+02 E-N=-1.776414334272D+03 KE= 3.758473252509D+02 Symmetry AG KE= 1.814054625885D+02 Symmetry BG KE= 7.823288386109D+00 Symmetry AU KE= 4.696947289901D+00 Symmetry BU KE= 1.819216269864D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 27 20:39:54 2006, MaxMem= 13107200 cpu: 0.2 (Enter /home/no228/Tools/g03/l9999.exe) 1\1\GINC-SANDWI\SP\RB3LYP\STO-3G\C10H10\NO228\27-Jul-2006\0\\#P RB3LYP /STO-3G GFINPUT\\Notitle\\0,1\C\C,1,1.42115359\C,2,1.4021734,1,120.857 04891\C,3,1.42244766,2,121.35373441,1,0.,0\C,4,1.42115359,3,117.789216 68,2,0.,0\H,2,1.09761941,1,119.76455629,5,180.,0\H,3,1.09866227,2,119. 62884041,1,180.,0\H,5,1.09761941,4,119.76455629,3,180.,0\C,4,1.4976066 3,3,119.17161712,2,180.,0\C,9,1.34426798,4,126.5934113,3,180.,0\H,10,1 .09599008,9,122.64703396,4,0.,0\H,9,1.10040656,4,114.43382075,3,0.,0\H ,10,1.09622825,9,121.22829314,4,180.,0\C,1,1.49760663,2,123.0391662,3, 180.,0\H,14,1.10040656,1,114.43382075,2,180.,0\C,14,1.34426798,1,126.5 934113,2,0.,0\H,16,1.09599008,14,122.64703396,1,0.,0\H,16,1.09622825,1 4,121.22829314,1,180.,0\C,5,1.4021734,4,120.85704891,3,0.,0\H,19,1.098 66227,5,119.62884041,4,180.,0\\Version=x86-Linux-G03RevB.04\State=1-AG \HF=-382.3082511\RMSD=5.258e-06\Dipole=0.,0.,0.\PG=C02H [SGH(C10H10)]\ \@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 27 20:39:55 2006. cclib-1.1/data/Gaussian/basicGaussian03/water_mp3.log0000664000175000017500000006011712106006177022360 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_mp3.com Output=water_mp3.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-ANMKoX/Gau-5433.inp -scrdir=/scratch/langner/g03-scratch-ANMKoX/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 5434. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 7-Aug-2007 ********************************************* ------------------------------------------------ #P MP3/STO-3G Density Pop=(Full,NaturalOrbitals) ------------------------------------------------ 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=2,15=1/13; 11/28=-10,32=3,42=3/11; 10/5=8,13=10/2; 6/7=3,22=-1,31=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 7 11:44:20 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Aug 7 11:44:20 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=4 ISComp=2. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Tue Aug 7 11:44:21 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l913.exe) CIDS: MDV= 6291456. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. R2 and R3 integrals will be kept in memory, NReq= 400812. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Moller-Plesset third order perturbation theory ============================================== DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.75012100008E+02 E(CID,4)= -0.75015636733E+02 Largest amplitude= 5.85E-02 Discarding MO integrals. Leave Link 913 at Tue Aug 7 11:44:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l1111.exe) Selected functions: Compute MP3 2PDM. IO1PDM= 0 IOW= 0 IO2PDM= 0. NGot= 6291456. Frozen-core window: NFC= 1 NFV= 0. Leave Link 1111 at Tue Aug 7 11:44:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP3 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0E-10 RMS, and 1.0E-09 maximum. Secondary convergence is 1.0E-12 RMS, and 1.0E-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Store integrals in memory, NReq= 400515. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. Inv2: IOpt= 1 Iter= 1 AM= 3.24E-16 Conv= 1.00E-12. Inverted reduced A of dimension 4 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Aug 7 11:44:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP3 density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Natural Orbital Coefficients 1 2 3 4 5 EIGENVALUES -- 2.00000 1.99855 1.99803 1.98054 1.97728 1 1 O 1S 1.00165 0.00000 0.22098 0.04043 0.00000 2 2S -0.00580 0.00000 -1.00012 -0.00281 0.00000 3 2PX 0.00000 1.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.60188 5 2PZ -0.01482 0.00000 -0.30898 0.70946 0.00000 6 2 H 1S -0.00421 0.00000 0.02817 -0.33584 -0.44756 7 3 H 1S -0.00421 0.00000 0.02817 -0.33584 0.44756 6 7 EIGENVALUES -- 0.02329 0.02231 1 1 O 1S 0.00000 0.12683 2 2S 0.00000 -0.82514 3 2PX 0.00000 0.00000 4 2PY -0.97736 0.00000 5 2PZ 0.00000 0.74224 6 2 H 1S 0.80826 0.77223 7 3 H 1S -0.80826 0.77223 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10779 2 2S -0.45577 2.01378 3 2PX 0.00000 0.00000 1.99855 4 2PY 0.00000 0.00000 0.00000 0.73854 5 2PZ -0.10721 0.59998 0.00000 0.00000 1.20036 6 2 H 1S -0.02070 -0.06859 0.00000 0.51423 -0.47637 7 3 H 1S -0.02070 -0.06859 0.00000 -0.51423 -0.47637 6 7 6 2 H 1S 0.64959 7 3 H 1S -0.17297 0.64959 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10779 2 2S -0.10788 2.01378 3 2PX 0.00000 0.00000 1.99855 4 2PY 0.00000 0.00000 0.00000 0.73854 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.20036 6 2 H 1S -0.00103 -0.03111 0.00000 0.15681 0.10947 7 3 H 1S -0.00103 -0.03111 0.00000 0.15681 0.10947 6 7 6 2 H 1S 0.64959 7 3 H 1S -0.03948 0.64959 Gross orbital populations: 1 1 1 O 1S 1.99784 2 2S 1.84368 3 2PX 1.99855 4 2PY 1.05216 5 2PZ 1.41929 6 2 H 1S 0.84424 7 3 H 1S 0.84424 Condensed to atoms (all electrons): 1 2 3 1 O 7.843248 0.234135 0.234135 2 H 0.234135 0.649588 -0.039483 3 H 0.234135 -0.039483 0.649588 Mulliken atomic charges: 1 1 O -0.311519 2 H 0.155759 3 H 0.155759 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.4112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5702 Tot= 1.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1338 YY= -4.4292 ZZ= -5.4675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7903 YY= 0.9143 ZZ= -0.1240 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0411 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0346 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4853 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2836 YYYY= -7.1067 ZZZZ= -5.0940 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8910 XXZZ= -1.4297 YYZZ= -1.8354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.962779801760E+02 KE= 7.454957041183E+01 Symmetry A1 KE= 6.657948369315E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.053783168284E+00 Symmetry B2 KE= 2.916303550393E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Total kinetic energy from orbitals= 7.451686028026E+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 7 11:44:22 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RMP3-FC\STO-3G\H2O1\LANGNER\07-Aug-2007\0\\#P MP3/S TO-3G DENSITY POP=(FULL,NATURALORBITALS)\\Water\\0,1\O\H,1,0.99\H,1,0. 99,2,106.\\Version=x86-Linux-G03RevB.03\State=1-A1\HF=-74.9643288\MP2= -75.0022821\MP3=-75.0128009\RMSD=2.621e-10\Dipole=0.4933602,0.,0.37177 36\PG=C02V [C2(O1),SGV(H2)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Aug 7 11:44:22 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_gopt.gjf0000664000175000017500000000653612106006177022255 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p b3lyp/sto-3g opt Title Card Required 0 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 H 2 B5 1 A4 5 D3 H 3 B6 2 A5 1 D4 H 5 B7 4 A6 3 D5 C 4 B8 3 A7 2 D6 C 9 B9 4 A8 3 D7 H 10 B10 9 A9 4 D8 H 9 B11 4 A10 3 D9 H 10 B12 9 A11 4 D10 C 1 B13 2 A12 3 D11 H 14 B14 1 A13 2 D12 C 14 B15 1 A14 2 D13 H 16 B16 14 A15 1 D14 H 16 B17 14 A16 1 D15 C 5 B18 4 A17 3 D16 H 19 B19 5 A18 4 D17 B1 1.39155762 B2 1.38920112 B3 1.36617670 B4 1.39155762 B5 1.09491754 B6 1.09598547 B7 1.09491754 B8 1.48585283 B9 1.34292581 B10 1.10354826 B11 1.09829801 B12 1.07000000 B13 1.48585283 B14 1.09829801 B15 1.34292581 B16 1.10354826 B17 1.07000000 B18 1.38920112 B19 1.09598547 A1 120.26061806 A2 119.60307576 A3 120.13630618 A4 119.89927090 A5 119.94428410 A6 119.89927090 A7 119.97332138 A8 123.60169362 A9 119.56877435 A10 115.51294680 A11 122.34164357 A12 119.89037245 A13 115.51294680 A14 123.60169362 A15 119.56877435 A16 122.34164357 A17 120.26061806 A18 119.94428410 D1 0.00000000 D2 0.00000000 D3 180.00000000 D4 180.00000000 D5 180.00000000 D6 180.00000000 D7 180.00000000 D8 0.00000000 D9 0.00000000 D10 180.00000000 D11 180.00000000 D12 180.00000000 D13 0.00000000 D14 0.00000000 D15 180.00000000 D16 0.00000000 D17 180.00000000 1 2 1.5 14 1.0 19 1.5 2 3 1.5 6 1.0 3 4 1.5 7 1.0 4 5 1.5 9 1.0 5 8 1.0 19 1.5 6 7 8 9 10 2.0 12 1.0 10 11 1.0 13 1.0 11 12 13 14 15 1.0 16 2.0 15 16 17 1.0 18 1.0 17 18 19 20 1.0 20 cclib-1.1/data/Gaussian/basicGaussian03/dvb_sp.gjf0000664000175000017500000000015612106006177021716 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p b3lyp/sto-3g guess=read geom=allcheck pop=full iop(3/33=1,3/36=-1) cclib-1.1/data/Gaussian/basicGaussian03/water_mp5.com0000664000175000017500000000011212106006177022344 0ustar noelnoel00000000000000#P MP5/STO-3G Pop=Full Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/water_mp2.log0000664000175000017500000005653612106006177022371 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_mp2.com Output=water_mp2.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-S7XXQ4/Gau-5427.inp -scrdir=/scratch/langner/g03-scratch-S7XXQ4/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 5428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 7-Aug-2007 ********************************************* ------------------------------------------------ #P MP2/STO-3G Density Pop=(Full,NaturalOrbitals) ------------------------------------------------ 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=1/1; 9/15=1,16=-3/6; 10/5=1,13=10/2; 6/7=3,22=-1,31=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 7 11:44:16 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Aug 7 11:44:16 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Tue Aug 7 11:44:16 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Aug 7 11:44:16 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Tue Aug 7 11:44:16 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 7 11:44:16 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Aug 7 11:44:17 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Tue Aug 7 11:44:17 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Tue Aug 7 11:44:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=F NAtomX= 3 MMem= 6767 MDisk= 4 MDiskD= 4 W3Min= 245 MinDsk= 50700 NBas6D= 7 NBas2D= 34 NTT= 28 LW2= 1572801 MDV= 6291207 MDiskM= 7021 NBas2p= 28 Fully in-core method, ICMem= 4721307. IMap= 1 2 3 4 5 JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Compute canonical integrals, IntTyp= 4. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 The integrals were generated 1 times. ANorm= 0.1007309534E+01 E2 = -0.3795333653E-01 EUMP2 = -0.75002282127824E+02 Leave Link 906 at Tue Aug 7 11:44:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0E-10 RMS, and 1.0E-09 maximum. Secondary convergence is 1.0E-12 RMS, and 1.0E-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Store integrals in memory, NReq= 400515. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. Inv2: IOpt= 1 Iter= 1 AM= 4.98E-17 Conv= 1.00E-12. Inverted reduced A of dimension 4 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Aug 7 11:44:17 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Natural Orbital Coefficients 1 2 3 4 5 EIGENVALUES -- 2.00000 1.99898 1.99837 1.98782 1.98567 1 1 O 1S 1.00316 0.00000 0.21266 0.04628 0.00000 2 2S -0.01315 0.00000 -0.99859 -0.02020 0.00000 3 2PX 0.00000 1.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.60248 5 2PZ -0.01879 0.00000 -0.32086 0.70643 0.00000 6 2 H 1S -0.00330 0.00000 0.03212 -0.33347 -0.44706 7 3 H 1S -0.00330 0.00000 0.03212 -0.33347 0.44706 6 7 EIGENVALUES -- 0.01506 0.01409 1 1 O 1S 0.00000 0.12714 2 2S 0.00000 -0.82667 3 2PX 0.00000 0.00000 4 2PY -0.97700 0.00000 5 2PZ 0.00000 0.73999 6 2 H 1S 0.80854 0.77310 7 3 H 1S -0.80854 0.77310 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10753 2 2S -0.45410 2.00352 3 2PX 0.00000 0.00000 1.99898 4 2PY 0.00000 0.00000 0.00000 0.73513 5 2PZ -0.10773 0.60381 0.00000 0.00000 1.20618 6 2 H 1S -0.02227 -0.05964 0.00000 0.52293 -0.48069 7 3 H 1S -0.02227 -0.05964 0.00000 -0.52293 -0.48069 6 7 6 2 H 1S 0.63827 7 3 H 1S -0.17515 0.63827 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10753 2 2S -0.10749 2.00352 3 2PX 0.00000 0.00000 1.99898 4 2PY 0.00000 0.00000 0.00000 0.73513 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.20618 6 2 H 1S -0.00111 -0.02705 0.00000 0.15946 0.11046 7 3 H 1S -0.00111 -0.02705 0.00000 0.15946 0.11046 6 7 6 2 H 1S 0.63827 7 3 H 1S -0.03998 0.63827 Gross orbital populations: 1 1 1 O 1S 1.99782 2 2S 1.84194 3 2PX 1.99898 4 2PY 1.05406 5 2PZ 1.42710 6 2 H 1S 0.84006 7 3 H 1S 0.84006 Condensed to atoms (all electrons): 1 2 3 1 O 7.836363 0.241763 0.241763 2 H 0.241763 0.638275 -0.039982 3 H 0.241763 -0.039982 0.638275 Mulliken atomic charges: 1 1 O -0.319889 2 H 0.159944 3 H 0.159944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.3662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5994 Tot= 1.5994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1302 YY= -4.3881 ZZ= -5.4516 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8069 YY= 0.9352 ZZ= -0.1283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0716 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0286 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2768 YYYY= -7.0183 ZZZZ= -5.0635 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8808 XXZZ= -1.4243 YYZZ= -1.8087 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963002725301E+02 KE= 7.453724694635E+01 Symmetry A1 KE= 6.657437237019E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.054873211779E+00 Symmetry B2 KE= 2.908001364377E+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.24375 28.65991 2 (A1)--O -1.25064 2.38005 3 (B2)--O -0.60317 1.44521 4 (A1)--O -0.44547 2.24453 5 (B1)--O -0.38821 2.52873 6 (A1)--V 0.57075 2.70019 7 (B2)--V 0.70859 2.74596 Total kinetic energy from orbitals= 7.451686028026E+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 7 11:44:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RMP2-FC\STO-3G\H2O1\LANGNER\07-Aug-2007\0\\#P MP2/S TO-3G DENSITY POP=(FULL,NATURALORBITALS)\\Water\\0,1\O\H,1,0.99\H,1,0. 99,2,106.\\Version=x86-Linux-G03RevB.03\State=1-A1\HF=-74.9643288\MP2= -75.0022821\RMSD=2.621e-10\Dipole=0.5025539,0.,0.3787015\PG=C02V [C2(O 1),SGV(H2)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Aug 7 11:44:17 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_un_sp_b.gjf0000664000175000017500000000236112106006177022721 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) Notitle 1 2 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian03/water_mp4sdq.com0000664000175000017500000000015112106006177023056 0ustar noelnoel00000000000000#P MP4(SDQ)/STO-3G Density Pop=(Full,NaturalOrbitals) Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/dvb_td.gjf0000664000175000017500000000015312106006177021700 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2) cclib-1.1/data/Gaussian/basicGaussian03/water_ccsd(t).com0000664000175000017500000000010512106006177023066 0ustar noelnoel00000000000000#P CCSD(T)/STO-3G Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/C_bigbasis.gjf0000664000175000017500000000014112106006177022460 0ustar noelnoel00000000000000#p HF/aug-cc-pVQZ pop=full iop(3/33=1,3/36=-1) gfinput Title card required 0 1 C 0.0 0.0 0.0 cclib-1.1/data/Gaussian/basicGaussian03/water_ccsd.log0000664000175000017500000005212512106006177022575 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_ccsd.com Output=water_ccsd.log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-figFcW/Gau-6969.inp -scrdir=/scratch/langner/g03-scratch-figFcW/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 6970. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 23-Feb-2007 ********************************************* -------------- #P CCSD/STO-3G -------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=7,9=120000,10=1/1,4; 9/5=7/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri Feb 23 17:31:57 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Feb 23 17:31:57 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Fri Feb 23 17:31:57 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Feb 23 17:31:57 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Fri Feb 23 17:31:57 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 23 17:31:57 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Feb 23 17:31:58 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Fri Feb 23 17:31:58 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Fri Feb 23 17:31:58 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=7 ISComp=2. Estimate disk for full transformation 1048703 words. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Fri Feb 23 17:31:58 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l913.exe) CIDS: MDV= 6291456. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100E-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.29245531E-03 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1942091E-01 conv= 1.00E-05. RLE energy= -0.0519332266 E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 E4(DQ)= -0.31002165E-02 UMP4(DQ)= -0.75015901148E+02 E4(SDQ)= -0.32127250E-02 UMP4(SDQ)= -0.75016013656E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.48169987E-01 E(CORR)= -75.012498779 NORM(A)= 0.10140474E+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 2.8142619E-02 conv= 1.00E-05. RLE energy= -0.0532277503 DE(Corr)= -0.52586878E-01 E(CORR)= -75.016915669 Delta=-4.42E-03 NORM(A)= 0.10151307E+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 5.0184150E-03 conv= 1.00E-05. RLE energy= -0.0533737877 DE(Corr)= -0.53279563E-01 E(CORR)= -75.017608354 Delta=-6.93E-04 NORM(A)= 0.10152912E+01 Iteration Nr. 4 ********************** Norm of the A-vectors is 1.1739485E-03 conv= 1.00E-05. RLE energy= -0.0533473421 DE(Corr)= -0.53357434E-01 E(CORR)= -75.017686225 Delta=-7.79E-05 NORM(A)= 0.10152929E+01 Iteration Nr. 5 ********************** Norm of the A-vectors is 1.2402220E-04 conv= 1.00E-05. RLE energy= -0.0533572413 DE(Corr)= -0.53352743E-01 E(CORR)= -75.017681534 Delta= 4.69E-06 NORM(A)= 0.10152990E+01 Iteration Nr. 6 ********************** Norm of the A-vectors is 3.1091608E-05 conv= 1.00E-05. RLE energy= -0.0533547502 DE(Corr)= -0.53355504E-01 E(CORR)= -75.017684296 Delta=-2.76E-06 NORM(A)= 0.10152976E+01 Iteration Nr. 7 ********************** Norm of the A-vectors is 5.0407251E-06 conv= 1.00E-05. RLE energy= -0.0533548665 DE(Corr)= -0.53354812E-01 E(CORR)= -75.017683604 Delta= 6.92E-07 NORM(A)= 0.10152977E+01 Iteration Nr. 8 ********************** Norm of the A-vectors is 1.0772317E-06 conv= 1.00E-05. RLE energy= -0.0533548331 DE(Corr)= -0.53354848E-01 E(CORR)= -75.017683640 Delta=-3.61E-08 NORM(A)= 0.10152977E+01 Largest amplitude= 8.18E-02 Leave Link 913 at Fri Feb 23 17:31:58 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Alpha virt. eigenvalues -- 0.57075 0.70859 Condensed to atoms (all electrons): 1 2 3 1 O 7.824444 0.257385 0.257385 2 H 0.257385 0.614637 -0.041629 3 H 0.257385 -0.041629 0.614637 Mulliken atomic charges: 1 1 O -0.339215 2 H 0.169607 3 H 0.169607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= -4.2950 ZZ= -5.4175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8434 YY= 0.9829 ZZ= -0.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963570297552E+02 KE= 7.451686028026E+01 Symmetry A1 KE= 6.656897033483E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.057462452019E+00 Symmetry B2 KE= 2.890427493411E+00 Leave Link 601 at Fri Feb 23 17:31:58 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RCCSD-FC\STO-3G\H2O1\LANGNER\23-Feb-2007\0\\#P CCSD /STO-3G\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Version=x86-Linux-G03R evB.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\MP3=-75.0128009\MP4D= -75.0161936\MP4DQ=-75.0159011\MP4SDQ=-75.0160137\CCSD=-75.0176836\RMSD =2.621e-10\PG=C02V [C2(O1),SGV(H2)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 23 17:31:58 2007. cclib-1.1/data/Gaussian/basicGaussian03/water_ccsd.com0000664000175000017500000000010212106006177022556 0ustar noelnoel00000000000000#P CCSD/STO-3G Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/water_ccd.com0000664000175000017500000000010112106006177022372 0ustar noelnoel00000000000000#P CCD/STO-3G Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/dvb_sp_basis.gjf0000664000175000017500000000233412106006177023077 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p rb3lyp/sto-3g gfinput Notitle 0 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian03/water_cis.com0000664000175000017500000000016512106006177022431 0ustar noelnoel00000000000000#P CIS(50-50,NStates=5)/STO-3G Density Pop=(Full,NaturalOrbitals) Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/water_ccsd(t).log0000664000175000017500000005262212106006177023104 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=/opt/gaussian-2003-B.03/g03/g03 Input=water_ccsd(t).com Output=water_ccsd(t).log Initial command: /opt/gaussian-2003-B.03/g03/l1.exe /scratch/langner/g03-scratch-4WUl14/Gau-7169.inp -scrdir=/scratch/langner/g03-scratch-4WUl14/ Entering Link 1 = /opt/gaussian-2003-B.03/g03/l1.exe PID= 7170. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 23-Feb-2007 ********************************************* ----------------- #P CCSD(T)/STO-3G ----------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=7,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri Feb 23 17:43:44 2007, MaxMem= 0 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l101.exe) ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.99 A1 106. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Feb 23 17:43:44 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990000 3 1 0 0.951649 0.000000 -0.272881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990000 0.000000 3 H 0.990000 1.581298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119159 2 1 0 0.000000 0.790649 -0.476637 3 1 0 0.000000 -0.790649 -0.476637 --------------------------------------------------------------------- Rotational constants (GHZ): 795.3366986 401.0831670 266.6255978 Leave Link 202 at Fri Feb 23 17:43:44 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8870062210 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76E+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Feb 23 17:43:44 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00E-06 NBFU= 4 0 1 2 Leave Link 302 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -75.0443641475335 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 128 cycles. Requested convergence on MAX density matrix=1.00E-06. Requested convergence on energy=1.00E-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 419409. IEnd= 18764 IEndB= 18764 NGot= 6291456 MDV= 6289375 LenX= 6289375 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -74.9083117470593 DIIS: error= 7.76E-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.9083117470593 IErMin= 1 ErrMin= 7.76E-02 ErrMax= 7.76E-02 EMaxC= 1.00E-01 BMatC= 4.01E-02 BMatP= 4.01E-02 IDIUse=3 WtCom= 2.24E-01 WtEn= 7.76E-01 Coeff-Com: 0.100E+01 Coeff-En: 0.100E+01 Coeff: 0.100E+01 Gap= 0.852 Goal= None Shift= 0.000 GapD= 0.852 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19E-02 MaxDP=1.48E-01 OVMax= 0.00E+00 Cycle 2 Pass 1 IDiag 1: E= -74.9637999015671 Delta-E= -0.055488154508 Rises=F Damp=F DIIS: error= 6.07E-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.9637999015671 IErMin= 2 ErrMin= 6.07E-03 ErrMax= 6.07E-03 EMaxC= 1.00E-01 BMatC= 4.81E-04 BMatP= 4.01E-02 IDIUse=3 WtCom= 9.39E-01 WtEn= 6.07E-02 Coeff-Com: 0.734E-01 0.927E+00 Coeff-En: 0.000E+00 0.100E+01 Coeff: 0.690E-01 0.931E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.25E-03 MaxDP=9.15E-03 DE=-5.55E-02 OVMax= 0.00E+00 Cycle 3 Pass 1 IDiag 1: E= -74.9643163002803 Delta-E= -0.000516398713 Rises=F Damp=F DIIS: error= 1.06E-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.9643163002803 IErMin= 3 ErrMin= 1.06E-03 ErrMax= 1.06E-03 EMaxC= 1.00E-01 BMatC= 7.36E-06 BMatP= 4.81E-04 IDIUse=3 WtCom= 9.89E-01 WtEn= 1.06E-02 Coeff-Com: -0.130E-01-0.147E+00 0.116E+01 Coeff-En: 0.000E+00 0.000E+00 0.100E+01 Coeff: -0.129E-01-0.146E+00 0.116E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=7.36E-04 MaxDP=3.11E-03 DE=-5.16E-04 OVMax= 0.00E+00 Cycle 4 Pass 1 IDiag 1: E= -74.9643283828003 Delta-E= -0.000012082520 Rises=F Damp=F DIIS: error= 1.54E-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.9643283828003 IErMin= 4 ErrMin= 1.54E-04 ErrMax= 1.54E-04 EMaxC= 1.00E-01 BMatC= 1.84E-07 BMatP= 7.36E-06 IDIUse=3 WtCom= 9.98E-01 WtEn= 1.54E-03 Coeff-Com: 0.149E-02 0.924E-02-0.216E+00 0.120E+01 Coeff-En: 0.000E+00 0.000E+00 0.000E+00 0.100E+01 Coeff: 0.149E-02 0.923E-02-0.215E+00 0.120E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=1.53E-04 MaxDP=6.35E-04 DE=-1.21E-05 OVMax= 0.00E+00 Cycle 5 Pass 1 IDiag 1: E= -74.9643287687559 Delta-E= -0.000000385956 Rises=F Damp=F DIIS: error= 2.87E-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.9643287687559 IErMin= 5 ErrMin= 2.87E-05 ErrMax= 2.87E-05 EMaxC= 1.00E-01 BMatC= 6.91E-09 BMatP= 1.84E-07 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Coeff: -0.883E-03-0.525E-02 0.148E+00-0.907E+00 0.177E+01 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=4.41E-05 MaxDP=1.37E-04 DE=-3.86E-07 OVMax= 0.00E+00 Cycle 6 Pass 1 IDiag 1: E= -74.9643287912944 Delta-E= -0.000000022539 Rises=F Damp=F DIIS: error= 3.06E-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.9643287912944 IErMin= 6 ErrMin= 3.06E-07 ErrMax= 3.06E-07 EMaxC= 1.00E-01 BMatC= 7.43E-13 BMatP= 6.91E-09 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Coeff: -0.287E-07-0.143E-04 0.507E-03-0.367E-02 0.158E-01 0.987E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=3.77E-07 MaxDP=1.35E-06 DE=-2.25E-08 OVMax= 0.00E+00 Cycle 7 Pass 1 IDiag 1: E= -74.9643287912963 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44E-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.9643287912963 IErMin= 7 ErrMin= 2.44E-10 ErrMax= 2.44E-10 EMaxC= 1.00E-01 BMatC= 4.00E-19 BMatP= 7.43E-13 IDIUse=1 WtCom= 1.00E+00 WtEn= 0.00E+00 Coeff-Com: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff-Com: 0.999E+00 Coeff: 0.740E-10 0.103E-07 0.537E-06-0.578E-05 0.206E-04 0.130E-02 Coeff: 0.999E+00 Gap= 0.959 Goal= None Shift= 0.000 RMSDP=2.62E-10 MaxDP=8.41E-10 DE=-1.90E-12 OVMax= 0.00E+00 SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles Convg = 0.2621E-09 -V/T = 2.0060 S**2 = 0.0000 KE= 7.451686028026E+01 PE=-1.963570297588E+02 EE= 3.798883446619E+01 Leave Link 502 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.69E-01 ExpMax= 1.31E+02 ExpMxC= 1.31E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.01E-05 Largest core mixing into a valence orbital is 4.30E-05 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Leave Link 801 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l804.exe) Closed-shell transformation, MDV= 6291456 ITran=7 ISComp=2. Estimate disk for full transformation 1048703 words. Compute canonical integrals, LenV= 6290262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4074384598E-03 E2= -0.1088543325E-02 alpha-beta T2 = 0.1385761981E-01 E2= -0.3577624988E-01 beta-beta T2 = 0.4074384598E-03 E2= -0.1088543325E-02 ANorm= 0.1007309534E+01 E2= -0.3795333653E-01 EUMP2= -0.75002282127824E+02 Leave Link 804 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian-2003-B.03/g03/l913.exe) CIDS: MDV= 6291456. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100E-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.29245531E-03 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1942091E-01 conv= 1.00E-05. RLE energy= -0.0519332266 E3= -0.10518804E-01 EUMP3= -0.75012800931E+02 E4(DQ)= -0.31002165E-02 UMP4(DQ)= -0.75015901148E+02 E4(SDQ)= -0.32127250E-02 UMP4(SDQ)= -0.75016013656E+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.48169987E-01 E(CORR)= -75.012498779 NORM(A)= 0.10140474E+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 2.8142619E-02 conv= 1.00E-05. RLE energy= -0.0532277503 DE(Corr)= -0.52586878E-01 E(CORR)= -75.016915669 Delta=-4.42E-03 NORM(A)= 0.10151307E+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 5.0184150E-03 conv= 1.00E-05. RLE energy= -0.0533737877 DE(Corr)= -0.53279563E-01 E(CORR)= -75.017608354 Delta=-6.93E-04 NORM(A)= 0.10152912E+01 Iteration Nr. 4 ********************** Norm of the A-vectors is 1.1739485E-03 conv= 1.00E-05. RLE energy= -0.0533473421 DE(Corr)= -0.53357434E-01 E(CORR)= -75.017686225 Delta=-7.79E-05 NORM(A)= 0.10152929E+01 Iteration Nr. 5 ********************** Norm of the A-vectors is 1.2402220E-04 conv= 1.00E-05. RLE energy= -0.0533572413 DE(Corr)= -0.53352743E-01 E(CORR)= -75.017681534 Delta= 4.69E-06 NORM(A)= 0.10152990E+01 Iteration Nr. 6 ********************** Norm of the A-vectors is 3.1091608E-05 conv= 1.00E-05. RLE energy= -0.0533547502 DE(Corr)= -0.53355504E-01 E(CORR)= -75.017684296 Delta=-2.76E-06 NORM(A)= 0.10152976E+01 Iteration Nr. 7 ********************** Norm of the A-vectors is 5.0407251E-06 conv= 1.00E-05. RLE energy= -0.0533548665 DE(Corr)= -0.53354812E-01 E(CORR)= -75.017683604 Delta= 6.92E-07 NORM(A)= 0.10152977E+01 Iteration Nr. 8 ********************** Norm of the A-vectors is 1.0772317E-06 conv= 1.00E-05. RLE energy= -0.0533548331 DE(Corr)= -0.53354848E-01 E(CORR)= -75.017683640 Delta=-3.61E-08 NORM(A)= 0.10152977E+01 Largest amplitude= 8.18E-02 Time for triples= 0.00 seconds. T4(CCSD)= -0.88864295E-04 T5(CCSD)= 0.12081413E-04 CCSD(T)= -0.75017760423E+02 Leave Link 913 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/gaussian-2003-B.03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 Alpha virt. eigenvalues -- 0.57075 0.70859 Condensed to atoms (all electrons): 1 2 3 1 O 7.824444 0.257385 0.257385 2 H 0.257385 0.614637 -0.041629 3 H 0.257385 -0.041629 0.614637 Mulliken atomic charges: 1 1 O -0.339215 2 H 0.169607 3 H 0.169607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= -4.2950 ZZ= -5.4175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8434 YY= 0.9829 ZZ= -0.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.887006221008E+00 E-N=-1.963570297552E+02 KE= 7.451686028026E+01 Symmetry A1 KE= 6.656897033483E+01 Symmetry A2 KE= 0.000000000000E+00 Symmetry B1 KE= 5.057462452019E+00 Symmetry B2 KE= 2.890427493411E+00 Leave Link 601 at Fri Feb 23 17:43:45 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/gaussian-2003-B.03/g03/l9999.exe) 1\1\GINC-PUFFIN\SP\RCCSD(T)-FC\STO-3G\H2O1\LANGNER\23-Feb-2007\0\\#P C CSD(T)/STO-3G\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Version=x86-Linu x-G03RevB.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\MP3=-75.0128009 \MP4D=-75.0161936\MP4DQ=-75.0159011\MP4SDQ=-75.0160137\CCSD=-75.017683 6\CCSD(T)=-75.0177604\RMSD=2.621e-10\PG=C02V [C2(O1),SGV(H2)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 23 17:43:46 2007. cclib-1.1/data/Gaussian/basicGaussian03/dvb_raman.gjf0000664000175000017500000000246012106006177022372 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p rb3lyp/sto-3g freq=raman Notitle 0 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180.cclib-1.1/data/Gaussian/basicGaussian03/water_mp3.com0000664000175000017500000000014412106006177022347 0ustar noelnoel00000000000000#P MP3/STO-3G Density Pop=(Full,NaturalOrbitals) Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian03/water_cisd.com0000664000175000017500000000012412106006177022570 0ustar noelnoel00000000000000#P CIS(D,50-50,NStates=5)/STO-3G Water 0 1 O H 1 R1 H 1 R1 2 A1 R1=0.99 A1=106.0 cclib-1.1/data/Gaussian/basicGaussian09/0000775000175000017500000000000012106006317017751 5ustar noelnoel00000000000000cclib-1.1/data/Gaussian/basicGaussian09/dvb_sp.log0000664000175000017500000131654412106006200021736 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_sp.gjf Output=dvb_sp.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21410.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21411. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------------- #p b3lyp/sto-3g guess=read geom=allcheck pop=full iop(3/33=1,3/36=-1) --------------------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/6=3,11=2,14=-4,16=1,25=1,30=1,33=1,36=-1,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Oct 31 14:35:21 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-0.0758147022,0.,0.0269380605 C,0,-0.0045596386,0.,1.4463041813 C,0,1.2336805044,0.,2.1042190084 C,0,2.4572415581,0.,1.3787842089 C,0,2.3859864946,0.,-0.0405819119 H,0,-0.9288538056,0.,2.0382912888 H,0,1.2652335181,0.,3.2024280979 H,0,3.3102806616,0.,-0.6325690194 C,0,3.752042586,0.,2.1313241969 C,0,4.9872240408,0.,1.6008686658 H,0,5.1663339071,0.,0.5196128923 H,0,3.6421497462,0.,3.2262297938 H,0,5.8793431668,0.,2.2379242817 C,0,-1.37061573,0.,-0.7256019275 H,0,-1.2607228902,0.,-1.8205075245 C,0,-2.6057971848,0.,-0.1951463965 H,0,-2.7849070512,0.,0.8861093771 H,0,-3.4979163108,0.,-0.8322020124 C,0,1.1477463516,0.,-0.698496739 H,0,1.1161933378,0.,-1.7967058285 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:35:21 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233681 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378784 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632569 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642150 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260723 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147746 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402174 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815234 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167105 1.098662 2.178660 3.431210 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818549 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265249 5.253275 4.239899 2.842069 2.836221 12 H 4.904970 4.057909 2.656997 2.194781 3.500001 13 H 6.352351 5.936916 4.647586 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818549 15 H 2.194781 3.500001 4.650325 4.904970 4.057909 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265249 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402174 20 H 2.178660 3.431210 3.902694 3.447049 2.167105 6 7 8 9 10 6 H 0.000000 7 H 2.483794 0.000000 8 H 5.010365 4.346196 0.000000 9 C 4.681821 2.707671 2.798975 0.000000 10 C 5.932227 4.051939 2.792917 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722846 2.377035 3.873043 1.100407 2.109745 13 H 6.811123 4.713839 3.852248 2.129970 1.096228 14 C 2.798975 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622307 4.722846 6.383165 7.123388 16 C 2.792917 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852248 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902694 2.163539 3.845809 4.475340 20 H 4.346196 5.001355 2.483794 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860370 2.445768 0.000000 14 C 6.654493 6.383165 7.832266 0.000000 15 H 6.839826 7.036172 8.212881 1.100407 0.000000 16 C 7.804928 7.123388 8.827086 1.344268 2.109745 17 H 7.959683 6.839826 8.769073 2.144256 3.106270 18 H 8.769073 8.212881 9.867050 2.129970 2.445768 19 C 4.199147 4.650325 5.568714 2.518508 2.656997 20 H 4.665723 5.622307 6.242262 2.707671 2.377035 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860370 0.000000 19 C 3.787143 4.239899 4.647586 0.000000 20 H 4.051939 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904435 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904435 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742013 0.000000 12 1 0 -1.681904 3.090004 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090004 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742013 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264904 0.6849397 0.5966127 Leave Link 202 at Sat Oct 31 14:35:21 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904435 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904435 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742013 0.000000 12 1 0 -1.681904 3.090004 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090004 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742013 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- FixB: optimizing general contractions. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. IA= 1 NL= 1 NS= 0. IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 1 NS= 0. IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 0. IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 0. IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 0. IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 0. IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 0. IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 1 NS= 0. IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 1 NS= 0. IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 0. IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 0. IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 0. IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 There are 25 symmetry adapted basis functions of AG symmetry. 1 1 16 16 1 2 2 17 17 2 3 3 -18 -18 3 4 4 -19 -19 4 5 6 21 21 6 6 7 22 22 7 7 8 -23 -23 8 8 9 -24 -24 9 9 11 55 55 11 10 12 56 56 12 11 13 -57 -57 13 12 14 -58 -58 14 13 26 28 28 26 14 27 60 60 27 15 29 42 42 29 16 30 43 43 30 17 31 -44 -44 31 18 32 -45 -45 32 19 34 48 48 34 20 35 49 49 35 21 36 -50 -50 36 22 37 -51 -51 37 23 39 53 53 39 24 40 47 47 40 25 41 54 54 41 There are 5 symmetry adapted basis functions of BG symmetry. 26 5 -20 -20 5 27 10 -25 -25 10 28 15 -59 -59 15 29 33 -46 -46 33 30 38 -52 -52 38 There are 5 symmetry adapted basis functions of AU symmetry. 31 5 20 20 5 32 10 25 25 10 33 15 59 59 15 34 33 46 46 33 35 38 52 52 38 There are 25 symmetry adapted basis functions of BU symmetry. 36 1 -16 -16 1 37 2 -17 -17 2 38 3 18 18 3 39 4 19 19 4 40 6 -21 -21 6 41 7 -22 -22 7 42 8 23 23 8 43 9 24 24 9 44 11 -55 -55 11 45 12 -56 -56 12 46 13 57 57 13 47 14 58 58 14 48 26 -28 -28 26 49 27 -60 -60 27 50 29 -42 -42 29 51 30 -43 -43 30 52 31 44 44 31 53 32 45 45 32 54 34 -48 -48 34 55 35 -49 -49 35 56 36 50 50 36 57 37 51 51 37 58 39 -53 -53 39 59 40 -47 -47 40 60 41 -54 -54 41 Order= 1 4 2 3 Reordered character table: 1 2 3 4 1 1 1 1 1 2 1 -1 1 -1 3 1 -1 -1 1 4 1 1 -1 -1 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993233835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:35:22 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 PRISM was handed 13045436 working-precision words and 442 shell-pairs IPart= 0 NShTot= 226 NBatch= 19 AvBLen= 11.9 *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00 7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00 8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00 9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283362D-02 0.000000D+00 12 0.159334D-02 0.563301D-01 -0.543522D-01 0.636284D-01 0.000000D+00 13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00 14 -0.283362D-02 -0.636284D-01 0.675905D-01 -0.557536D-01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 16 0.000000D+00 0.298192D-03 -0.152806D-03 0.799575D-03 0.000000D+00 17 0.298192D-03 0.216835D-01 -0.665587D-02 0.348276D-01 0.000000D+00 18 0.152806D-03 0.665587D-02 0.604781D-02 0.114792D-01 0.000000D+00 19 -0.799575D-03 -0.348276D-01 0.114792D-01 -0.518247D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.824159D-02 21 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00 22 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00 23 -0.117515D-02 -0.266571D-01 0.888091D-02 -0.413135D-01 0.000000D+00 24 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981047D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 26 0.503521D-02 0.922542D-01 -0.119236D+00 -0.119300D-01 0.000000D+00 27 0.802832D-04 0.592140D-02 -0.754661D-02 0.636918D-02 0.000000D+00 28 0.794271D-04 0.588177D-02 0.465100D-02 0.864138D-02 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.256748D-03 -0.113796D-03 0.557765D-03 0.000000D+00 31 0.000000D+00 0.113796D-03 0.314736D-04 0.250292D-03 0.000000D+00 32 0.000000D+00 -0.557765D-03 0.250292D-03 -0.114425D-02 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.825386D-04 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.701408D-05 0.000000D+00 0.186031D-04 0.000000D+00 36 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 0.000000D+00 37 0.000000D+00 -0.186031D-04 0.000000D+00 -0.472363D-04 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 39 0.000000D+00 0.231864D-04 0.109580D-04 0.520009D-04 0.000000D+00 40 0.000000D+00 0.819697D-04 -0.701738D-04 0.161828D-03 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 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0.281890D+00 0.254422D+00 0.000000D+00 57 -0.437662D-01 -0.281890D+00 -0.883158D-01 -0.264281D+00 0.000000D+00 58 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340312D-01 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 60 0.511469D-02 0.932964D-01 0.116381D+00 0.331554D-01 0.000000D+00 6 7 8 9 10 6 0.100000D+01 7 0.248362D+00 0.100000D+01 8 0.000000D+00 0.000000D+00 0.100000D+01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 11 0.000000D+00 0.373150D-01 -0.115028D-01 0.607932D-01 0.000000D+00 12 0.373150D-01 0.363558D+00 -0.719675D-01 0.380356D+00 0.000000D+00 13 0.115028D-01 0.719675D-01 0.193522D+00 0.986481D-01 0.000000D+00 14 -0.607932D-01 -0.380356D+00 0.986481D-01 -0.309177D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00 16 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00 17 0.155148D-02 0.554696D-01 0.266571D-01 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-0.707364D-02 46 47 48 49 50 46 0.147773D+01 47 0.000000D+00 0.760032D+00 48 0.000000D+00 -0.244243D-02 0.158911D+02 49 0.000000D+00 -0.146794D-01 -0.858900D-01 0.472250D+00 50 0.000000D+00 0.134603D-02 0.000000D+00 0.000000D+00 0.147773D+01 51 0.000000D+00 0.553167D-03 0.000000D+00 0.000000D+00 0.000000D+00 52 0.900932D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.255078D+00 54 0.000000D+00 -0.109601D-01 -0.107361D-01 0.104840D+00 0.806434D-01 55 0.000000D+00 -0.112978D-02 0.000000D+00 -0.117222D-04 -0.158552D-04 56 0.000000D+00 -0.116084D-01 -0.117222D-04 -0.173240D-02 -0.119171D-02 57 0.000000D+00 -0.124591D-02 0.158552D-04 0.119171D-02 0.339258D-03 58 0.000000D+00 0.920257D-02 0.341468D-04 0.256654D-02 0.179413D-02 59 -0.401247D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.101652D-02 51 52 53 54 55 51 0.147773D+01 52 0.000000D+00 0.147773D+01 53 0.352276D-01 0.000000D+00 0.760032D+00 54 -0.244392D+00 0.000000D+00 -0.773197D-02 0.760032D+00 55 -0.341468D-04 0.000000D+00 -0.676766D-05 -0.101874D-05 0.158911D+02 56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.179413D-02 0.000000D+00 0.661030D-03 0.107480D-03 0.000000D+00 58 0.337016D-02 0.000000D+00 0.810070D-03 0.384427D-03 0.000000D+00 59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.242052D+00 -0.829414D-01 0.000000D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 PRISM was handed 13050125 working-precision words and 418 shell-pairs IPart= 0 NShTot= 4280 NBatch= 214 AvBLen= 20.0 ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 -0.140200D-01 -0.162277D+00 0.198059D+02 4 0.471856D-01 0.541674D+00 -0.201549D-01 0.199906D+02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635085D+00 0.000000D+00 7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00 8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351267D+01 0.000000D+00 9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864171D-01 0.000000D+00 12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00 13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00 14 -0.885227D-01 -0.122832D+01 0.130933D+01 -0.108327D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.400879D+00 16 0.000000D+00 0.906584D-02 -0.469287D-02 0.245612D-01 0.000000D+00 17 0.906584D-02 0.408892D+00 -0.126001D+00 0.659039D+00 0.000000D+00 18 0.469287D-02 0.126001D+00 0.117466D+00 0.218469D+00 0.000000D+00 19 -0.245612D-01 -0.659039D+00 0.218469D+00 -0.982559D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00 21 0.000000D+00 0.469378D-01 0.358495D-01 0.105288D+00 0.000000D+00 22 0.479473D-01 0.105816D+01 0.512786D+00 0.149562D+01 0.000000D+00 23 -0.367261D-01 -0.511731D+00 0.156875D+00 -0.793536D+00 0.000000D+00 24 -0.107534D+00 -0.150337D+01 -0.800086D+00 -0.189795D+01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 26 0.158719D+00 0.162462D+01 -0.205469D+01 -0.123208D+00 0.000000D+00 27 0.245396D-02 0.110068D+00 -0.138670D+00 0.119276D+00 0.000000D+00 28 0.242611D-02 0.109131D+00 0.843140D-01 0.160840D+00 0.000000D+00 29 0.000000D+00 0.215134D-05 -0.179533D-05 0.881095D-05 0.000000D+00 30 0.233226D-05 0.490460D-02 -0.217654D-02 0.107006D-01 0.000000D+00 31 0.194760D-05 0.217389D-02 0.580868D-03 0.481103D-02 0.000000D+00 32 -0.954729D-05 -0.106180D-01 0.477910D-02 -0.219088D-01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.137554D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.132427D-03 -0.219563D-05 0.348641D-03 0.000000D+00 36 0.000000D+00 -0.222384D-05 0.407314D-04 -0.716611D-05 0.000000D+00 37 0.000000D+00 -0.353709D-03 0.456795D-05 -0.893923D-03 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358946D-04 39 0.000000D+00 0.429730D-03 0.194184D-03 0.958798D-03 0.000000D+00 40 0.197283D-05 0.153864D-02 -0.130800D-02 0.304156D-02 0.000000D+00 41 0.000000D+00 0.565582D-05 0.000000D+00 0.153446D-04 0.000000D+00 42 0.275497D-05 0.871284D+00 0.323715D+00 -0.141808D+01 0.000000D+00 43 0.933083D+00 0.574658D+01 0.136322D+01 -0.612847D+01 0.000000D+00 44 -0.347853D+00 -0.152593D+01 0.257206D+01 0.202384D+01 0.000000D+00 45 0.151877D+01 0.640715D+01 0.191743D+01 -0.543707D+01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 47 0.154127D+00 0.151331D+01 0.118850D+01 -0.148115D+01 0.000000D+00 48 0.000000D+00 0.309959D-01 -0.160574D-01 -0.740495D-01 0.000000D+00 49 0.354103D-01 0.793816D+00 -0.231531D+00 -0.117078D+01 0.000000D+00 50 0.183586D-01 0.286408D+00 0.216234D+00 -0.458515D+00 0.000000D+00 51 0.846187D-01 0.119742D+01 -0.385600D+00 -0.160640D+01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 53 0.226867D-01 0.393415D+00 -0.318172D+00 -0.471576D+00 0.000000D+00 54 0.174398D-02 0.794214D-01 -0.652832D-02 -0.132540D+00 0.000000D+00 55 0.117638D-04 0.109966D+01 0.135329D+01 0.122499D+01 0.000000D+00 56 0.112736D+01 0.677080D+01 0.528006D+01 0.504835D+01 0.000000D+00 57 -0.139025D+01 -0.568101D+01 -0.193968D+01 -0.531651D+01 0.000000D+00 58 -0.125271D+01 -0.481344D+01 -0.484556D+01 -0.814094D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 60 0.161141D+00 0.162216D+01 0.194096D+01 0.647072D+00 0.000000D+00 6 7 8 9 10 6 0.474100D+02 7 0.760903D+01 0.189070D+02 8 0.891186D-01 0.104080D+01 0.190332D+02 9 0.504368D-01 0.585976D+00 -0.136843D+00 0.191747D+02 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02 11 0.166037D-04 0.115330D+01 -0.352421D+00 0.188065D+01 0.000000D+00 12 0.115691D+01 0.681260D+01 -0.104291D+01 0.728290D+01 0.000000D+00 13 0.360069D+00 0.169456D+01 0.341422D+01 0.220329D+01 0.000000D+00 14 -0.188531D+01 -0.717749D+01 0.150680D+01 -0.602559D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 16 0.000000D+00 0.479473D-01 0.367261D-01 0.107534D+00 0.000000D+00 17 0.469378D-01 0.105816D+01 0.511731D+00 0.150337D+01 0.000000D+00 18 -0.358495D-01 -0.512786D+00 0.156875D+00 -0.800086D+00 0.000000D+00 19 -0.105288D+00 -0.149562D+01 -0.793536D+00 -0.189795D+01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 21 0.000000D+00 0.113382D-01 0.231892D-01 0.200588D-01 0.000000D+00 22 0.113382D-01 0.467926D+00 0.573818D+00 0.495823D+00 0.000000D+00 23 -0.231892D-01 -0.573818D+00 -0.575757D+00 -0.656672D+00 0.000000D+00 24 -0.200588D-01 -0.495823D+00 -0.656672D+00 -0.381240D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.162887D+00 26 0.188323D+01 0.801196D+01 -0.530559D+01 -0.461682D+01 0.000000D+00 27 0.161925D+00 0.160182D+01 -0.110854D+01 0.169940D+01 0.000000D+00 28 0.323424D-03 0.324190D-01 0.445527D-01 0.383046D-01 0.000000D+00 29 0.000000D+00 0.661693D-04 0.293777D-04 0.240470D-03 0.000000D+00 30 0.701270D-04 0.293692D-01 0.788361D-02 0.575878D-01 0.000000D+00 31 -0.308420D-04 -0.612567D-02 0.760753D-02 -0.120536D-01 0.000000D+00 32 -0.254730D-03 -0.584175D-01 -0.156929D-01 -0.108356D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.848533D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.464778D-03 0.318162D-03 0.111135D-02 0.000000D+00 36 0.000000D+00 -0.303917D-03 -0.735718D-04 -0.729854D-03 0.000000D+00 37 0.000000D+00 -0.113229D-02 -0.777405D-03 -0.257705D-02 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.125826D-03 39 0.000000D+00 0.457460D-03 0.479642D-03 0.925324D-03 0.000000D+00 40 0.163106D-03 0.200812D-01 -0.445608D-02 0.364260D-01 0.000000D+00 41 0.000000D+00 0.314404D-04 0.146124D-04 0.786477D-04 0.000000D+00 42 0.000000D+00 0.299389D-01 0.480636D-01 -0.561429D-01 0.000000D+00 43 0.313955D-01 0.787111D+00 0.817202D+00 -0.882185D+00 0.000000D+00 44 -0.503401D-01 -0.756982D+00 -0.550205D+00 0.929441D+00 0.000000D+00 45 0.589360D-01 0.950251D+00 0.106510D+01 -0.844439D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.286223D+00 47 0.192910D-02 0.931317D-01 0.124798D+00 -0.938734D-01 0.000000D+00 48 0.000000D+00 0.308477D-02 0.236532D-02 -0.880953D-02 0.000000D+00 49 0.345373D-02 0.202393D+00 0.101638D+00 -0.328564D+00 0.000000D+00 50 -0.263074D-02 -0.779998D-01 0.322416D-01 0.135519D+00 0.000000D+00 51 0.986632D-02 0.342078D+00 0.180506D+00 -0.513952D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.681774D-01 53 0.225128D-01 0.366024D+00 -0.313392D-01 -0.527070D+00 0.000000D+00 54 0.938714D-04 0.127701D-01 0.741407D-02 -0.229125D-01 0.000000D+00 55 0.000000D+00 0.520489D-01 0.119696D+00 0.232640D-01 0.000000D+00 56 0.522246D-01 0.113226D+01 0.165431D+01 0.307336D+00 0.000000D+00 57 -0.120114D+00 -0.165087D+01 -0.219017D+01 -0.495590D+00 0.000000D+00 58 -0.232655D-01 -0.333412D+00 -0.534550D+00 0.369519D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 60 0.256434D-02 0.116501D+00 0.193317D+00 0.615345D-02 0.000000D+00 11 12 13 14 15 11 0.473013D+02 12 0.758202D+01 0.187984D+02 13 0.105005D+00 0.122530D+01 0.188489D+02 14 -0.202338D-01 -0.233511D+00 0.701378D-01 0.191374D+02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.182728D+02 16 0.117638D-04 0.112736D+01 0.139025D+01 0.125271D+01 0.000000D+00 17 0.109966D+01 0.677080D+01 0.568101D+01 0.481344D+01 0.000000D+00 18 -0.135329D+01 -0.528006D+01 -0.193968D+01 -0.484556D+01 0.000000D+00 19 -0.122499D+01 -0.504835D+01 -0.531651D+01 -0.814094D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 21 0.000000D+00 0.522246D-01 0.120114D+00 0.232655D-01 0.000000D+00 22 0.520489D-01 0.113226D+01 0.165087D+01 0.333412D+00 0.000000D+00 23 -0.119696D+00 -0.165431D+01 -0.219017D+01 -0.534550D+00 0.000000D+00 24 -0.232640D-01 -0.307336D+00 -0.495590D+00 0.369519D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 26 0.162884D+00 0.161626D+01 -0.416475D+00 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0.861149D-01 0.123210D+01 0.504149D+00 0.162635D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.259877D-04 -0.336535D-01 -0.515362D+00 -0.443109D+00 -0.585819D+00 46 47 48 49 50 46 -0.153826D+02 47 0.000000D+00 -0.125702D+02 48 0.000000D+00 -0.169320D+00 -0.279947D+02 49 0.000000D+00 -0.159724D+01 -0.681964D+01 -0.149043D+02 50 0.000000D+00 -0.181039D+01 -0.395120D-01 -0.453391D+00 -0.139096D+02 51 0.000000D+00 -0.901897D+00 -0.101801D+00 -0.117960D+01 -0.205189D+00 52 -0.342767D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 -0.227888D+00 -0.169311D+01 -0.669903D+01 0.579974D+01 54 0.000000D+00 -0.701508D+00 -0.168575D+01 -0.633590D+01 -0.189283D+01 55 0.000000D+00 -0.412078D-01 0.000000D+00 -0.950634D-04 -0.143052D-03 56 0.000000D+00 -0.579485D+00 -0.861421D-04 -0.322262D-01 -0.260094D-01 57 0.000000D+00 -0.616085D-01 0.129677D-03 0.273340D-01 0.130176D-01 58 0.000000D+00 0.802824D+00 0.279285D-03 0.565502D-01 0.472628D-01 59 -0.320019D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 -0.829767D+00 -0.164095D-03 -0.200092D-01 -0.229324D-01 51 52 53 54 55 51 -0.141264D+02 52 0.000000D+00 -0.135294D+02 53 -0.123914D+01 0.000000D+00 -0.118264D+02 54 0.501595D+01 0.000000D+00 -0.188487D+01 -0.105976D+02 55 -0.308691D-03 0.000000D+00 -0.740180D-04 -0.903381D-05 -0.314102D+02 56 -0.579440D-01 0.000000D+00 -0.127885D-01 -0.341579D-02 -0.766791D+01 57 0.507755D-01 0.000000D+00 0.153522D-01 0.204003D-02 0.105005D+00 58 0.940178D-01 0.000000D+00 0.184192D-01 0.663300D-02 -0.202338D-01 59 0.000000D+00 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.285564D-01 0.000000D+00 -0.423604D-02 -0.388872D-02 -0.188217D+01 56 57 58 59 60 56 -0.183262D+02 57 0.122530D+01 -0.173711D+02 58 -0.233511D+00 -0.701378D-01 -0.176597D+02 59 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02 60 -0.780010D+01 -0.626186D+01 0.223570D+01 0.000000D+00 -0.133017D+02 SVDSVc IR=1 SVDSVc V= 4.98D+00 4.54D+00 4.07D+00 3.82D+00 3.77D+00 3.38D+00 2.98D+00 2.67D+00 2.39D+00 2.34D+00 SVDSVc V= 1.98D+00 1.96D+00 1.93D+00 1.88D+00 1.85D+00 8.08D-01 7.06D-01 6.85D-01 6.42D-01 6.29D-01 SVDSVc V= 5.96D-01 5.67D-01 4.47D-01 4.32D-01 3.86D-01 SVDSVc IR=2 SVDSVc V= 2.69D+00 2.36D+00 2.19D+00 1.52D+00 1.20D+00 SVDSVc IR=3 SVDSVc V= 3.03D+00 2.44D+00 1.68D+00 1.55D+00 1.35D+00 SVDSVc IR=4 SVDSVc V= 4.65D+00 4.39D+00 4.11D+00 3.63D+00 3.31D+00 3.04D+00 2.90D+00 2.85D+00 2.70D+00 2.50D+00 SVDSVc V= 2.00D+00 1.94D+00 1.88D+00 1.85D+00 1.85D+00 8.55D-01 8.10D-01 7.19D-01 6.42D-01 5.98D-01 SVDSVc V= 5.81D-01 5.25D-01 4.98D-01 3.90D-01 3.63D-01 TstOVc: Largest diagonal error= 2.78D-15 IB=4 I= 49. TstOVc: Largest same sym error= 2.02D-15 IB=4 I= 57 J= 56. TstOVc: Largest diff sym error= 4.72D-16 IB=4 JB=1 I= 37 J= 24. Orthogonalized basis functions: 1 2 3 4 5 1 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638252D-02 2 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269632D-01 3 -0.209278D-01 0.120516D-02 0.213806D+00 -0.690524D-01 -0.294844D-01 4 0.107047D+00 -0.143464D+00 -0.389471D-01 -0.700532D-01 -0.174217D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.545309D-01 -0.786280D-02 -0.551324D-01 -0.179467D-01 0.410775D-01 7 0.210546D+00 -0.208138D-01 -0.133880D+00 -0.425187D-01 0.105875D+00 8 0.878976D-01 -0.212544D-01 0.539540D-02 0.200546D+00 -0.166829D+00 9 0.730159D-01 -0.918880D-01 0.665933D-01 -0.130796D+00 -0.139741D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.544828D-01 -0.172588D-01 0.400915D-01 -0.633126D-01 0.381449D-02 12 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231526D-01 13 0.108980D+00 -0.454256D-01 -0.421833D-01 0.170091D+00 -0.179042D+00 14 -0.356933D-01 0.500563D-01 0.168253D+00 0.995222D-01 -0.706022D-02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638252D-02 17 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269632D-01 18 0.209278D-01 -0.120516D-02 -0.213806D+00 0.690524D-01 0.294844D-01 19 -0.107047D+00 0.143464D+00 0.389471D-01 0.700532D-01 0.174217D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.545309D-01 -0.786280D-02 -0.551324D-01 -0.179467D-01 0.410775D-01 22 0.210546D+00 -0.208138D-01 -0.133880D+00 -0.425187D-01 0.105875D+00 23 -0.878976D-01 0.212544D-01 -0.539540D-02 -0.200546D+00 0.166829D+00 24 -0.730159D-01 0.918880D-01 -0.665933D-01 0.130796D+00 0.139741D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715927D-01 0.200939D+00 27 0.730566D-01 0.508523D-02 0.125955D+00 -0.173433D+00 0.116398D+00 28 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715927D-01 0.200939D+00 29 0.152468D-01 0.717978D-01 0.390114D-01 0.232066D-01 0.120985D-01 30 0.662663D-01 0.234589D+00 0.104437D+00 0.577302D-01 0.227448D-01 31 0.123525D-01 0.519575D-01 -0.153656D+00 0.581692D-01 0.349421D-01 32 -0.386802D-01 0.538100D-01 -0.735749D-01 -0.139612D+00 -0.150000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360339D-01 -0.534470D-01 35 0.319426D-01 0.233210D+00 -0.924881D-01 -0.845569D-01 -0.125244D+00 36 -0.178700D-03 -0.449688D-01 -0.804335D-01 0.221794D-01 0.579423D-01 37 -0.214817D-01 -0.594251D-01 -0.951543D-03 -0.103903D+00 -0.115228D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386118D-01 -0.262895D-01 40 0.329950D-01 0.126642D+00 0.151111D+00 -0.203218D-01 -0.187017D-01 41 0.100472D-01 0.125340D+00 -0.465112D-01 -0.118583D+00 -0.159782D+00 42 0.152468D-01 0.717978D-01 0.390114D-01 0.232066D-01 0.120985D-01 43 0.662663D-01 0.234589D+00 0.104437D+00 0.577302D-01 0.227448D-01 44 -0.123525D-01 -0.519575D-01 0.153656D+00 -0.581692D-01 -0.349421D-01 45 0.386802D-01 -0.538100D-01 0.735749D-01 0.139612D+00 0.150000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.329950D-01 0.126642D+00 0.151111D+00 -0.203218D-01 -0.187017D-01 48 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360339D-01 -0.534470D-01 49 0.319426D-01 0.233210D+00 -0.924881D-01 -0.845569D-01 -0.125244D+00 50 0.178700D-03 0.449688D-01 0.804335D-01 -0.221794D-01 -0.579423D-01 51 0.214817D-01 0.594251D-01 0.951543D-03 0.103903D+00 0.115228D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386118D-01 -0.262895D-01 54 0.100472D-01 0.125340D+00 -0.465112D-01 -0.118583D+00 -0.159782D+00 55 0.544828D-01 -0.172588D-01 0.400915D-01 -0.633126D-01 0.381449D-02 56 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231526D-01 57 -0.108980D+00 0.454256D-01 0.421833D-01 -0.170091D+00 0.179042D+00 58 0.356933D-01 -0.500563D-01 -0.168253D+00 -0.995222D-01 0.706022D-02 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.730566D-01 0.508523D-02 0.125955D+00 -0.173433D+00 0.116398D+00 6 7 8 9 10 1 0.318133D-01 0.539232D-01 -0.706317D-01 -0.180358D-01 0.276736D-01 2 0.536501D-01 0.737772D-01 -0.745105D-01 -0.240354D-01 0.205275D-01 3 0.122484D+00 -0.190105D-01 0.825214D-01 0.375584D-01 0.322257D+00 4 -0.969023D-02 -0.221333D-01 0.681909D-02 0.286448D+00 -0.962250D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286871D-01 -0.405098D-01 7 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129799D-01 8 0.234395D-01 -0.116138D-01 -0.911610D-01 -0.446594D-02 -0.298641D+00 9 0.956050D-02 -0.185567D+00 0.122895D+00 -0.260271D+00 0.181496D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.397135D-01 -0.505217D-01 -0.259719D-01 -0.417103D-02 0.560021D-01 12 0.758248D-01 -0.645730D-01 -0.396722D-01 -0.152951D-02 0.235295D-01 13 -0.362307D-01 0.219319D-01 0.132250D+00 0.505361D-01 0.262656D+00 14 0.154798D+00 0.847731D-01 -0.143982D+00 0.286911D+00 0.365273D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.318133D-01 0.539232D-01 -0.706317D-01 -0.180358D-01 0.276736D-01 17 0.536501D-01 0.737772D-01 -0.745105D-01 -0.240354D-01 0.205275D-01 18 -0.122484D+00 0.190105D-01 -0.825214D-01 -0.375584D-01 -0.322257D+00 19 0.969023D-02 0.221333D-01 -0.681909D-02 -0.286448D+00 0.962250D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286871D-01 -0.405098D-01 22 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129799D-01 23 -0.234395D-01 0.116138D-01 0.911610D-01 0.446594D-02 0.298641D+00 24 -0.956050D-02 0.185567D+00 -0.122895D+00 0.260271D+00 -0.181496D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 -0.678035D-01 0.130781D+00 0.284190D-01 0.171512D+00 0.191717D+00 27 0.998870D-01 -0.356858D-01 -0.158136D+00 0.501542D-01 -0.229040D+00 28 -0.678035D-01 0.130781D+00 0.284190D-01 0.171512D+00 0.191717D+00 29 -0.602673D-01 -0.623713D-01 0.452578D-01 -0.977386D-01 0.272579D-01 30 -0.106342D+00 -0.753149D-01 0.565881D-01 -0.730637D-01 0.120344D-01 31 0.127382D+00 -0.219271D+00 -0.237486D+00 -0.811383D-01 0.131224D+00 32 -0.144202D+00 -0.133805D+00 -0.519345D-01 0.273707D+00 -0.445566D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.435608D-01 -0.274900D-01 -0.291845D-01 0.267823D-01 0.333367D-01 35 0.883651D-01 -0.271830D-01 -0.191825D-01 0.642892D-02 0.181830D-01 36 0.268440D+00 0.424369D-01 0.280828D+00 0.160530D-01 -0.121938D+00 37 0.333174D-01 0.348300D+00 -0.713528D-01 -0.149344D+00 0.679662D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.225673D+00 -0.399300D-02 0.223413D+00 0.693613D-01 -0.849292D-01 40 -0.166971D+00 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-0.195422D-02 -0.150306D-01 -0.419757D-01 -0.970130D-01 -0.433017D-01 57 0.318605D+00 0.284855D+00 -0.315518D+00 -0.897969D-01 -0.308707D-01 58 -0.107950D+00 0.398066D+00 0.352449D+00 -0.195323D-01 0.301840D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.374908D+00 -0.142015D+00 0.432211D+00 0.138859D+00 0.144291D+00 56 57 58 59 60 1 0.195375D-01 0.730491D-01 -0.125208D+00 0.925713D-02 0.155399D+00 2 -0.391424D-01 -0.361953D+00 0.615996D+00 -0.330652D-01 -0.845307D+00 3 -0.738364D-01 0.555391D+00 0.390804D+00 0.651534D-01 0.773536D-01 4 0.522393D+00 0.121777D+00 -0.114878D+00 0.242336D+00 -0.321085D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 -0.624497D-01 -0.721930D-01 -0.110962D+00 0.257083D-01 -0.156936D+00 7 0.240923D+00 0.354732D+00 0.570795D+00 -0.139649D+00 0.868539D+00 8 -0.465824D+00 0.341414D+00 -0.291230D+00 0.179452D-03 0.255137D+00 9 -0.283386D+00 -0.478938D+00 0.136426D+00 -0.157786D+00 0.230674D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.288324D-01 -0.146538D+00 -0.610022D-02 -0.454383D-01 0.154100D+00 12 -0.933563D-01 0.714209D+00 0.282555D-01 0.263605D+00 -0.850446D+00 13 0.467900D+00 -0.231824D+00 0.197232D+00 0.669726D-01 -0.319039D+00 14 -0.158361D-01 0.549513D-01 0.581170D+00 -0.819925D-01 0.128614D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.195375D-01 -0.730491D-01 0.125208D+00 -0.925713D-02 -0.155399D+00 17 0.391424D-01 0.361953D+00 -0.615996D+00 0.330652D-01 0.845307D+00 18 -0.738364D-01 0.555391D+00 0.390804D+00 0.651534D-01 0.773536D-01 19 0.522393D+00 0.121777D+00 -0.114878D+00 0.242336D+00 -0.321085D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.624497D-01 0.721930D-01 0.110962D+00 -0.257083D-01 0.156936D+00 22 -0.240923D+00 -0.354732D+00 -0.570795D+00 0.139649D+00 -0.868539D+00 23 -0.465824D+00 0.341414D+00 -0.291230D+00 0.179452D-03 0.255137D+00 24 -0.283386D+00 -0.478938D+00 0.136426D+00 -0.157786D+00 0.230674D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 -0.520965D+00 -0.185922D+00 -0.349556D+00 -0.123471D-01 -0.137292D+00 27 0.375901D+00 -0.468411D+00 -0.213353D-02 -0.632562D-01 0.125155D+00 28 0.520965D+00 0.185922D+00 0.349556D+00 0.123471D-01 0.137292D+00 29 0.686339D-01 -0.838844D-02 -0.761852D-01 0.167852D+00 0.484622D-01 30 -0.294459D+00 0.455765D-01 0.354430D+00 -0.930605D+00 -0.248256D+00 31 0.107625D-01 -0.128217D+00 -0.173143D+00 -0.300008D+00 -0.720346D-01 32 0.383653D+00 0.182444D+00 -0.340494D+00 -0.369303D+00 0.286192D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.532466D-01 0.398179D-01 -0.625457D-01 -0.168028D+00 -0.297937D-01 35 -0.245526D+00 -0.179106D+00 0.327593D+00 0.934179D+00 0.167352D+00 36 0.171280D+00 0.959493D-01 0.303873D-02 -0.309300D+00 -0.307449D-01 37 -0.155775D+00 -0.557771D-01 0.617106D-01 -0.345474D+00 -0.768164D-01 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 -0.691311D-01 0.497634D-02 -0.177316D+00 -0.196237D+00 -0.593643D-01 40 0.841976D-01 -0.975184D-01 -0.225556D+00 0.222617D+00 0.430867D-01 41 0.269346D+00 0.138547D+00 -0.170479D+00 -0.213403D+00 -0.259637D-01 42 -0.686339D-01 0.838844D-02 0.761852D-01 -0.167852D+00 -0.484622D-01 43 0.294459D+00 -0.455765D-01 -0.354430D+00 0.930605D+00 0.248256D+00 44 0.107625D-01 -0.128217D+00 -0.173143D+00 -0.300008D+00 -0.720346D-01 45 0.383653D+00 0.182444D+00 -0.340494D+00 -0.369303D+00 0.286192D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 -0.841976D-01 0.975184D-01 0.225556D+00 -0.222617D+00 -0.430867D-01 48 -0.532466D-01 -0.398179D-01 0.625457D-01 0.168028D+00 0.297937D-01 49 0.245526D+00 0.179106D+00 -0.327593D+00 -0.934179D+00 -0.167352D+00 50 0.171280D+00 0.959493D-01 0.303873D-02 -0.309300D+00 -0.307449D-01 51 -0.155775D+00 -0.557771D-01 0.617106D-01 -0.345474D+00 -0.768164D-01 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.691311D-01 -0.497634D-02 0.177316D+00 0.196237D+00 0.593643D-01 54 -0.269346D+00 -0.138547D+00 0.170479D+00 0.213403D+00 0.259637D-01 55 -0.288324D-01 0.146538D+00 0.610022D-02 0.454383D-01 -0.154100D+00 56 0.933563D-01 -0.714209D+00 -0.282555D-01 -0.263605D+00 0.850446D+00 57 0.467900D+00 -0.231824D+00 0.197232D+00 0.669726D-01 -0.319039D+00 58 -0.158361D-01 0.549513D-01 0.581170D+00 -0.819925D-01 0.128614D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.375901D+00 0.468411D+00 0.213353D-02 0.632562D-01 -0.125155D+00 NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. StAtR1: I= 1 I1= 1 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 2 I1= 2 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 3 I1= 3 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 4 I1= 4 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 5 I1= 5 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 6 I1= 6 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 7 I1= 7 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 8 I1= 8 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 9 I1= 9 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 10 I1= 10 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 11 I1= 11 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 12 I1= 12 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 13 I1= 13 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 14 I1= 14 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 15 I1= 15 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 16 I1= 16 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 17 I1= 17 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 18 I1= 18 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 19 I1= 19 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 20 I1= 20 IA= 1 C= 1.0 OKShel=T S 1 I= 1 IA= 6 I1= 1 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 2 IA= 6 I1= 2 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 3 IA= 6 I1= 3 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 4 IA= 6 I1= 4 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 5 IA= 6 I1= 5 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 6 IA= 1 I1= 6 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 7 IA= 1 I1= 7 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 8 IA= 1 I1= 8 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 9 IA= 6 I1= 9 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 10 IA= 6 I1= 10 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 11 IA= 1 I1= 11 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 12 IA= 1 I1= 12 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 13 IA= 1 I1= 13 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 14 IA= 6 I1= 14 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 15 IA= 1 I1= 15 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 16 IA= 6 I1= 16 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 17 IA= 1 I1= 17 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 18 IA= 1 I1= 18 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 19 IA= 6 I1= 19 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 20 IA= 1 I1= 20 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 20 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 1260 (NRdTot) IGWInf( 8) = 160388 (NGWTot) IGWInf( 9) = 160388 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 59 IGWInf(19) = 59 IGWInf(20) = 59 IGWInf(21) = 59 IGWInf(22) = 59 IGWInf(23) = 20 IGWInf(24) = 20 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 62 124 186 248 2 1 2 3 4 5 3 0 7900 15800 23700 31600 4 62 62 62 62 62 6 7 8 9 10 1 310 373 436 499 562 2 6 7 8 9 10 3 39500 47522 55544 63566 71466 4 63 63 63 63 63 11 12 13 14 15 1 625 689 753 817 880 2 11 12 13 14 15 3 79512 87680 95848 104016 111916 4 64 64 64 63 64 16 17 18 19 20 1 944 1007 1071 1135 1197 2 16 17 18 19 20 3 120084 128130 136298 144466 152366 4 63 64 64 62 63 Leave Link 302 at Sat Oct 31 14:35:22 2009, MaxMem= 13107200 cpu: 0.5 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 2 3 4 5 1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.215555D+00 0.340554D-01 0.134744D-02 0.232389D-03 0.131036D-02 3 0.000000D+00 -0.530818D-01 -0.214443D-02 -0.124949D-03 0.103983D-02 4 0.000000D+00 0.194700D-01 0.251041D-02 0.653810D-03 0.304755D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299196D-03 8 0.530818D-01 0.000000D+00 -0.110063D-01 0.103983D-02 0.635619D-03 9 -0.194700D-01 0.000000D+00 0.581696D-01 0.304755D-02 0.549625D-03 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02 13 0.214443D-02 0.110063D-01 0.000000D+00 0.418412D-01 0.348464D-02 14 -0.251041D-02 -0.581696D-01 0.000000D+00 0.377641D-01 0.675983D-03 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 17 0.232389D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01 18 0.124949D-03 -0.103983D-02 -0.418412D-01 0.000000D+00 0.530818D-01 19 -0.653810D-03 -0.304755D-02 -0.377641D-01 0.000000D+00 -0.194700D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 22 0.131036D-02 0.299196D-03 0.146098D-02 0.340554D-01 0.215555D+00 23 -0.103983D-02 -0.635619D-03 -0.348464D-02 -0.530818D-01 0.000000D+00 24 -0.304755D-02 -0.549625D-03 -0.675983D-03 0.194700D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.470057D-02 0.586548D-01 0.497075D-02 0.638353D-04 0.817047D-05 27 0.645492D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689321D-04 28 0.638353D-04 0.817047D-05 0.677341D-04 0.470057D-02 0.586548D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03 31 0.000000D+00 0.000000D+00 -0.756779D-03 0.105060D-01 0.144553D-02 32 0.000000D+00 -0.574194D-05 -0.253016D-02 -0.458845D-01 -0.168875D-02 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.183543D-05 0.965190D-03 0.884461D-04 36 0.000000D+00 0.000000D+00 -0.292034D-05 -0.519017D-03 0.701701D-04 37 0.000000D+00 0.000000D+00 -0.628945D-05 -0.239002D-02 -0.262166D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653095D-03 40 0.000000D+00 0.406745D-05 0.118252D-02 0.457749D-02 0.517080D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05 44 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0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03 44 -0.443157D-01 -0.823291D-02 -0.233762D-02 0.756779D-03 0.842361D-03 45 -0.518684D-01 -0.366527D-02 -0.910441D-02 0.253016D-02 0.983808D-03 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.571393D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02 48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00 50 0.000000D+00 -0.126295D+00 0.399272D-01 0.292034D-05 0.000000D+00 51 0.000000D+00 0.174420D-01 -0.121001D+00 0.628945D-05 0.108508D-05 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00 54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01 57 -0.292034D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.119803D+00 58 -0.628945D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.410515D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00 Leave Link 303 at Sat Oct 31 14:35:23 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:35:23 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755635. IEnd= 199234 IEndB= 199234 NGot= 13107200 MDV= 11252874 LenX= 11252874 LenY= 11248833 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266579706 DIIS: error= 5.85D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266579706 IErMin= 1 ErrMin= 5.85D-09 ErrMax= 5.85D-09 EMaxC= 1.00D-01 BMatC= 1.46D-15 BMatP= 1.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=2.94D-08 OVMax= 1.83D-08 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 1 cycles Convg = 0.1829D-08 -V/T = 2.0172 KE= 3.758473463392D+02 PE=-1.776414676718D+03 EE= 5.723597404161D+02 Leave Link 502 at Sat Oct 31 14:35:24 2009, MaxMem= 13107200 cpu: 0.8 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 1 1 C 1S 0.69929 0.69929 -0.02805 0.02825 0.02753 2 2S 0.03157 0.03136 0.00413 -0.00407 -0.00789 3 2PX -0.00005 0.00001 0.00078 -0.00077 0.00203 4 2PY 0.00091 0.00064 -0.00413 0.00410 -0.00284 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.01915 -0.01941 0.00771 -0.01028 0.61285 7 2S -0.00771 -0.00688 0.00044 -0.00042 0.03035 8 2PX -0.00420 -0.00410 0.00013 -0.00021 0.00017 9 2PY 0.00123 0.00166 0.00008 -0.00002 0.00288 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S 0.01858 -0.01906 -0.00872 -0.01159 -0.33719 12 2S 0.00773 -0.00691 -0.00053 -0.00056 -0.02076 13 2PX 0.00346 -0.00324 -0.00013 -0.00019 -0.00119 14 2PY 0.00272 -0.00308 0.00000 -0.00007 0.00411 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S -0.69929 0.69929 0.02805 0.02825 -0.02753 17 2S -0.03157 0.03136 -0.00413 -0.00407 0.00789 18 2PX -0.00005 -0.00001 0.00078 0.00077 0.00203 19 2PY 0.00091 -0.00064 -0.00413 -0.00410 -0.00284 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S 0.01915 -0.01941 -0.00771 -0.01028 -0.61285 22 2S 0.00771 -0.00688 -0.00044 -0.00042 -0.03035 23 2PX -0.00420 0.00410 0.00013 0.00021 0.00017 24 2PY 0.00123 -0.00166 0.00008 0.00002 0.00288 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00033 0.00022 0.00006 -0.00006 -0.00564 27 7 H 1S -0.00033 0.00022 0.00008 0.00008 0.00321 28 8 H 1S -0.00033 0.00022 -0.00006 -0.00006 0.00564 29 9 C 1S 0.02744 -0.02781 0.69983 0.69974 -0.00995 30 2S 0.00673 -0.00679 0.03078 0.03077 -0.00056 31 2PX 0.00101 -0.00101 0.00072 0.00071 -0.00005 32 2PY -0.00395 0.00399 0.00109 0.00110 -0.00004 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S -0.00018 0.00019 -0.00811 -0.00810 0.00093 35 2S -0.00047 0.00048 -0.00761 -0.00761 0.00024 36 2PX -0.00001 0.00001 0.00296 0.00296 0.00000 37 2PY 0.00028 -0.00029 0.00352 0.00351 -0.00012 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00015 -0.00014 0.00019 0.00019 -0.00016 40 12 H 1S -0.00033 0.00034 -0.00642 -0.00642 0.00014 41 13 H 1S 0.00003 -0.00003 0.00022 0.00022 0.00001 42 14 C 1S -0.02744 -0.02781 -0.69983 0.69974 0.00995 43 2S -0.00673 -0.00679 -0.03078 0.03077 0.00056 44 2PX 0.00101 0.00101 0.00072 -0.00071 -0.00005 45 2PY -0.00395 -0.00399 0.00109 -0.00110 -0.00004 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00033 0.00034 0.00642 -0.00642 -0.00014 48 16 C 1S 0.00018 0.00019 0.00811 -0.00810 -0.00093 49 2S 0.00047 0.00048 0.00761 -0.00761 -0.00024 50 2PX -0.00001 -0.00001 0.00296 -0.00296 0.00000 51 2PY 0.00028 0.00029 0.00352 -0.00351 -0.00012 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S -0.00015 -0.00014 -0.00019 0.00019 0.00016 54 18 H 1S -0.00003 -0.00003 -0.00022 0.00022 -0.00001 55 19 C 1S -0.01858 -0.01906 0.00872 -0.01159 0.33719 56 2S -0.00773 -0.00691 0.00053 -0.00056 0.02076 57 2PX 0.00346 0.00324 -0.00013 0.00019 -0.00119 58 2PY 0.00272 0.00308 0.00000 0.00007 0.00411 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00033 0.00022 -0.00008 0.00008 -0.00321 6 7 8 9 10 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 1 1 C 1S 0.00709 -0.00758 0.02837 -0.00018 0.00018 2 2S -0.00177 0.00229 -0.00732 -0.00016 0.00016 3 2PX 0.00519 0.00471 -0.00064 0.00002 -0.00002 4 2PY 0.00027 0.00184 -0.00316 0.00005 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.59768 0.33855 0.36467 -0.00079 0.00085 7 2S 0.02973 0.00914 0.01043 0.00001 -0.00004 8 2PX -0.00005 0.00100 0.00075 0.00001 0.00000 9 2PY 0.00284 -0.00344 -0.00338 -0.00010 0.00009 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.36438 0.61360 0.59785 0.00028 0.00058 12 2S -0.02165 0.02393 0.02284 0.00000 -0.00006 13 2PX -0.00112 0.00036 -0.00006 0.00000 -0.00002 14 2PY 0.00392 0.00164 0.00186 -0.00008 -0.00003 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.00709 0.00758 0.02837 0.00018 0.00018 17 2S -0.00177 -0.00229 -0.00732 0.00016 0.00016 18 2PX -0.00519 0.00471 0.00064 0.00002 0.00002 19 2PY -0.00027 0.00184 0.00316 0.00005 0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S 0.59768 -0.33855 0.36467 0.00079 0.00085 22 2S 0.02973 -0.00914 0.01043 -0.00001 -0.00004 23 2PX 0.00005 0.00100 -0.00075 0.00001 0.00000 24 2PY -0.00284 -0.00344 0.00338 -0.00010 -0.00009 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00552 -0.00290 -0.00332 -0.00010 0.00010 27 7 H 1S 0.00338 -0.00544 -0.00546 -0.00001 -0.00002 28 8 H 1S -0.00552 0.00290 -0.00332 0.00010 0.00010 29 9 C 1S 0.00247 0.00366 0.01422 0.00900 0.00900 30 2S 0.00010 0.00021 0.00062 -0.00689 -0.00689 31 2PX 0.00011 0.00000 0.00000 -0.00300 -0.00300 32 2PY 0.00006 0.00003 0.00017 -0.00345 -0.00345 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S -0.00044 0.00009 -0.00108 0.70048 0.70048 35 2S -0.00010 -0.00005 -0.00028 0.03086 0.03086 36 2PX -0.00002 0.00005 0.00004 -0.00087 -0.00087 37 2PY 0.00004 0.00002 0.00017 -0.00094 -0.00094 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00016 -0.00006 0.00007 -0.00636 -0.00636 40 12 H 1S -0.00005 -0.00006 -0.00022 0.00004 0.00004 41 13 H 1S -0.00001 0.00001 -0.00001 -0.00637 -0.00637 42 14 C 1S 0.00247 -0.00366 0.01422 -0.00900 0.00900 43 2S 0.00010 -0.00021 0.00062 0.00689 -0.00689 44 2PX -0.00011 0.00000 0.00000 -0.00300 0.00300 45 2PY -0.00006 0.00003 -0.00017 -0.00345 0.00345 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S -0.00005 0.00006 -0.00022 -0.00004 0.00004 48 16 C 1S -0.00044 -0.00009 -0.00108 -0.70048 0.70048 49 2S -0.00010 0.00005 -0.00028 -0.03086 0.03086 50 2PX 0.00002 0.00005 -0.00004 -0.00087 0.00087 51 2PY -0.00004 0.00002 -0.00017 -0.00094 0.00094 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00016 0.00006 0.00007 0.00636 -0.00636 54 18 H 1S -0.00001 -0.00001 -0.00001 0.00637 -0.00637 55 19 C 1S -0.36438 -0.61360 0.59785 -0.00028 0.00058 56 2S -0.02165 -0.02393 0.02284 0.00000 -0.00006 57 2PX 0.00112 0.00036 0.00006 0.00000 0.00002 58 2PY -0.00392 0.00164 -0.00186 -0.00008 0.00003 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00338 0.00544 -0.00546 0.00001 -0.00002 11 12 13 14 15 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 1 1 C 1S -0.10784 0.10361 -0.00465 0.01218 -0.09967 2 2S 0.27463 -0.27389 0.01514 -0.03298 0.27406 3 2PX -0.00660 -0.00515 0.01294 -0.12432 -0.01874 4 2PY 0.04076 0.03273 -0.09591 -0.02549 0.05625 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.09762 0.04290 0.04178 -0.12038 -0.07278 7 2S 0.24676 -0.11279 -0.10905 0.32473 0.20071 8 2PX 0.04510 -0.04581 -0.00091 -0.03614 0.05548 9 2PY 0.03262 0.04538 -0.04731 0.06492 -0.04569 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.09787 -0.03892 0.04623 -0.13216 0.04129 12 2S 0.24700 0.10185 -0.12121 0.35665 -0.11411 13 2PX 0.05351 0.02586 -0.01693 -0.00276 -0.03555 14 2PY -0.01323 0.05977 0.03673 -0.05668 -0.09218 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S -0.10784 -0.10361 -0.00465 -0.01218 0.09967 17 2S 0.27463 0.27389 0.01514 0.03298 -0.27406 18 2PX 0.00660 -0.00515 -0.01294 -0.12432 -0.01874 19 2PY -0.04076 0.03273 0.09591 -0.02549 0.05625 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S -0.09762 -0.04290 0.04178 0.12038 0.07278 22 2S 0.24676 0.11279 -0.10905 -0.32473 -0.20071 23 2PX -0.04510 -0.04581 0.00091 -0.03614 0.05548 24 2PY -0.03262 0.04538 0.04731 0.06492 -0.04569 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.04510 -0.03057 -0.01681 0.09020 0.05280 27 7 H 1S 0.04496 0.02683 -0.02325 0.09830 -0.03266 28 8 H 1S 0.04510 0.03057 -0.01681 -0.09020 -0.05280 29 9 C 1S -0.04969 -0.11384 -0.11930 -0.00054 -0.05164 30 2S 0.12776 0.29725 0.31496 0.00216 0.13687 31 2PX 0.01352 0.03424 0.04377 -0.02235 0.03613 32 2PY -0.02816 -0.00776 0.05841 -0.01865 0.12993 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S -0.02462 -0.08069 -0.11743 0.01404 -0.11036 35 2S 0.06258 0.20923 0.30968 -0.03670 0.29972 36 2PX -0.01190 -0.03609 -0.04781 -0.00186 -0.03409 37 2PY -0.02061 -0.05072 -0.05387 0.00614 -0.01717 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.01406 0.04847 0.07409 -0.01443 0.07750 40 12 H 1S 0.02566 0.06715 0.07661 0.01015 0.03743 41 13 H 1S 0.01058 0.04371 0.07488 -0.00864 0.09005 42 14 C 1S -0.04969 0.11384 -0.11930 0.00054 0.05164 43 2S 0.12776 -0.29725 0.31496 -0.00216 -0.13687 44 2PX -0.01352 0.03424 -0.04377 -0.02235 0.03613 45 2PY 0.02816 -0.00776 -0.05841 -0.01865 0.12993 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.02566 -0.06715 0.07661 -0.01015 -0.03743 48 16 C 1S -0.02462 0.08069 -0.11743 -0.01404 0.11036 49 2S 0.06258 -0.20923 0.30968 0.03670 -0.29972 50 2PX 0.01190 -0.03609 0.04781 -0.00186 -0.03409 51 2PY 0.02061 -0.05072 0.05387 0.00614 -0.01717 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.01406 -0.04847 0.07409 0.01443 -0.07750 54 18 H 1S 0.01058 -0.04371 0.07488 0.00864 -0.09005 55 19 C 1S -0.09787 0.03892 0.04623 0.13216 -0.04129 56 2S 0.24700 -0.10185 -0.12121 -0.35665 0.11411 57 2PX -0.05351 0.02586 0.01693 -0.00276 -0.03555 58 2PY 0.01323 0.05977 -0.03673 -0.05668 -0.09218 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.04496 -0.02683 -0.02325 -0.09830 0.03266 16 17 18 19 20 (AG)--O (AG)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 1 1 C 1S 0.07120 0.05405 -0.01327 -0.05454 -0.03232 2 2S -0.20694 -0.15996 0.03785 0.16208 0.10655 3 2PX -0.12156 0.18431 -0.05698 0.01646 0.05420 4 2PY 0.06961 0.06759 0.13408 0.14289 -0.13149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.08139 0.05793 -0.03037 0.05251 0.01946 7 2S 0.23222 -0.17205 0.09198 -0.16683 -0.05511 8 2PX -0.06636 -0.09056 0.03829 0.20120 -0.08216 9 2PY 0.02276 0.16795 -0.07709 0.04141 -0.13793 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S 0.00233 -0.11047 0.05070 0.00656 -0.01317 12 2S -0.00811 0.32616 -0.15453 -0.02417 0.05093 13 2PX -0.02620 -0.08284 -0.00527 0.18153 -0.14070 14 2PY -0.16033 0.03581 -0.00546 0.09315 0.13758 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.07120 0.05405 0.01327 -0.05454 -0.03232 17 2S -0.20694 -0.15996 -0.03785 0.16208 0.10655 18 2PX 0.12156 -0.18431 -0.05698 -0.01646 -0.05420 19 2PY -0.06961 -0.06759 0.13408 -0.14289 0.13149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S -0.08139 0.05793 0.03037 0.05251 0.01946 22 2S 0.23222 -0.17205 -0.09198 -0.16683 -0.05511 23 2PX 0.06636 0.09056 0.03829 -0.20120 0.08216 24 2PY -0.02276 -0.16795 -0.07709 -0.04141 0.13793 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.10548 -0.08355 0.05477 -0.16971 0.09072 27 7 H 1S -0.01860 0.16972 -0.05023 -0.09821 0.13598 28 8 H 1S 0.10548 -0.08355 -0.05477 -0.16971 0.09072 29 9 C 1S 0.05303 0.00723 -0.09884 0.05919 0.04006 30 2S -0.15951 -0.02346 0.30261 -0.18089 -0.12729 31 2PX 0.07803 -0.04937 -0.11503 0.06453 0.11945 32 2PY 0.13195 0.07562 -0.04435 0.00001 -0.18186 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 13 H 1S 0.58395 42 14 C 1S 0.00000 2.06714 43 2S 0.00000 -0.05110 0.83168 44 2PX 0.00000 0.00000 0.00000 0.62412 45 2PY 0.00000 0.00000 0.00000 0.00000 0.59092 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 -0.00677 0.13498 0.24756 0.01049 48 16 C 1S 0.00000 0.00000 -0.00318 -0.00390 -0.00485 49 2S 0.00000 -0.00318 0.03636 0.05603 0.06352 50 2PX 0.00000 -0.00355 0.04795 0.00043 0.06458 51 2PY 0.00000 -0.00519 0.07289 0.06797 0.02123 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00014 -0.00774 -0.01408 -0.00214 54 18 H 1S 0.00000 0.00017 -0.00975 -0.00065 -0.01380 55 19 C 1S 0.00000 0.00000 0.00003 0.00001 0.00006 56 2S 0.00000 0.00003 -0.00376 -0.00091 -0.00606 57 2PX 0.00000 0.00000 -0.00026 -0.00015 -0.00167 58 2PY 0.00000 0.00007 -0.00720 -0.00034 -0.00779 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00000 0.00002 -0.00187 -0.00019 -0.00186 46 47 48 49 50 46 2PZ 0.78660 47 15 H 1S 0.00000 0.59545 48 16 C 1S 0.00000 0.00018 2.06711 49 2S 0.00000 -0.01096 -0.05059 0.81914 50 2PX 0.00000 -0.01484 0.00000 0.00000 0.62076 51 2PY 0.00000 -0.00204 0.00000 0.00000 0.00000 52 2PZ 0.17899 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00204 -0.00692 0.13642 0.25064 54 18 H 1S 0.00000 -0.00509 -0.00698 0.13962 0.02751 55 19 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00194 0.00000 0.00007 0.00005 57 2PX 0.00000 0.00012 0.00000 0.00003 0.00001 58 2PY 0.00000 -0.00217 0.00000 0.00014 0.00008 59 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00000 0.00103 0.00000 0.00001 0.00000 51 52 53 54 55 51 2PY 0.61435 52 2PZ 0.00000 0.82963 53 17 H 1S 0.00582 0.00000 0.58675 54 18 H 1S 0.22812 0.00000 -0.02373 0.58395 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 2.06693 56 2S 0.00015 0.00000 0.00000 0.00000 -0.05107 57 2PX 0.00008 0.00000 0.00001 0.00000 0.00000 58 2PY 0.00018 0.00000 0.00000 -0.00001 0.00000 59 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 60 20 H 1S 0.00002 0.00000 0.00000 0.00000 -0.00694 56 57 58 59 60 56 2S 0.83248 57 2PX 0.00000 0.61634 58 2PY 0.00000 0.00000 0.60249 59 2PZ 0.00000 0.00000 0.00000 0.79897 60 20 H 1S 0.13970 0.22866 0.02650 0.00000 0.58889 Gross orbital populations: 1 1 1 C 1S 1.99066 2 2S 1.14605 3 2PX 0.94456 4 2PY 0.92993 5 2PZ 0.99332 6 2 C 1S 1.99077 7 2S 1.15782 8 2PX 0.96470 9 2PY 0.96283 10 2PZ 1.00104 11 3 C 1S 1.99080 12 2S 1.16017 13 2PX 0.97417 14 2PY 0.95009 15 2PZ 1.00137 16 4 C 1S 1.99066 17 2S 1.14605 18 2PX 0.94456 19 2PY 0.92993 20 2PZ 0.99332 21 5 C 1S 1.99077 22 2S 1.15782 23 2PX 0.96470 24 2PY 0.96283 25 2PZ 1.00104 26 6 H 1S 0.92078 27 7 H 1S 0.92231 28 8 H 1S 0.92078 29 9 C 1S 1.99088 30 2S 1.16281 31 2PX 0.98867 32 2PY 0.93596 33 2PZ 0.99806 34 10 C 1S 1.99097 35 2S 1.17797 36 2PX 0.99223 37 2PY 0.98744 38 2PZ 1.00621 39 11 H 1S 0.92367 40 12 H 1S 0.92311 41 13 H 1S 0.92065 42 14 C 1S 1.99088 43 2S 1.16281 44 2PX 0.98867 45 2PY 0.93596 46 2PZ 0.99806 47 15 H 1S 0.92311 48 16 C 1S 1.99097 49 2S 1.17797 50 2PX 0.99223 51 2PY 0.98744 52 2PZ 1.00621 53 17 H 1S 0.92367 54 18 H 1S 0.92065 55 19 C 1S 1.99080 56 2S 1.16017 57 2PX 0.97417 58 2PY 0.95009 59 2PZ 1.00137 60 20 H 1S 0.92231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025304 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411854 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411854 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025304 -0.024562 0.411854 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586097 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586097 4.849814 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411854 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586097 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586097 -0.027659 4.849814 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025304 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002064 3 C 0.001082 4 C -0.004513 5 C 0.002064 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 N-N= 4.458993233835D+02 E-N=-1.776414676464D+03 KE= 3.758473463392D+02 Symmetry AG KE= 1.814054754412D+02 Symmetry BG KE= 7.823291412586D+00 Symmetry AU KE= 4.696947536938D+00 Symmetry BU KE= 1.819216319485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.020210 15.582572 2 (AG)--O -10.020162 15.584079 3 (BU)--O -10.008116 15.591085 4 (AG)--O -10.008115 15.591135 5 (BU)--O -10.006789 15.571196 6 (AG)--O -10.006785 15.568880 7 (BU)--O -10.006052 15.606017 8 (AG)--O -10.005914 15.612877 9 (BU)--O -9.992330 15.591271 10 (AG)--O -9.992330 15.591273 11 (AG)--O -0.809506 1.390114 12 (BU)--O -0.753986 1.449040 13 (AG)--O -0.717966 1.461327 14 (BU)--O -0.699781 1.499710 15 (BU)--O -0.667505 1.556892 16 (AG)--O -0.588691 1.334333 17 (AG)--O -0.558922 1.348957 18 (BU)--O -0.531667 1.322511 19 (AG)--O -0.510168 1.167693 20 (AG)--O -0.457444 1.024712 21 (BU)--O -0.439365 1.071859 22 (BU)--O -0.410598 1.266451 23 (BU)--O -0.397956 1.148683 24 (AG)--O -0.396070 1.143544 25 (BU)--O -0.373966 1.158147 26 (BU)--O -0.351151 1.352463 27 (AG)--O -0.347295 1.154041 28 (AU)--O -0.324507 1.063810 29 (BU)--O -0.311254 1.192920 30 (AG)--O -0.292784 1.406860 31 (AG)--O -0.287458 1.322912 32 (BG)--O -0.263546 1.181513 33 (AU)--O -0.212447 1.284663 34 (BG)--O -0.195050 1.322554 35 (BG)--O -0.153084 1.407579 36 (AU)--V 0.037422 1.701126 37 (AU)--V 0.090364 1.818325 38 (BG)--V 0.110612 1.833566 39 (AU)--V 0.182204 2.013286 40 (BG)--V 0.272526 2.211502 41 (AG)--V 0.332230 2.264683 42 (BU)--V 0.340727 2.046021 43 (BU)--V 0.379364 2.596276 44 (AG)--V 0.381454 2.165498 45 (AG)--V 0.410969 2.780538 46 (BU)--V 0.411951 2.766456 47 (BU)--V 0.426762 2.318974 48 (AG)--V 0.439640 3.171595 49 (BU)--V 0.452762 2.757136 50 (AG)--V 0.478263 2.948913 51 (AG)--V 0.526242 2.915899 52 (BU)--V 0.545824 2.898738 53 (AG)--V 0.576012 2.717895 54 (BU)--V 0.599440 3.192972 55 (BU)--V 0.624983 3.001945 56 (AG)--V 0.639713 2.962803 57 (AG)--V 0.682795 3.185007 58 (BU)--V 0.717244 3.430600 59 (AG)--V 0.779558 3.437162 60 (BU)--V 0.794579 3.512152 Total kinetic energy from orbitals= 3.758473463392D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:35:24 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l9999.exe) Test job not archived. 1\1\GINC-R2I1N15\SP\RB3LYP\STO-3G\C10H10\NOBOYLE\31-Oct-2009\0\\#p b3l yp/sto-3g guess=read geom=allcheck pop=full iop(3/33=1,3/36=-1)\\Title Card Required\\0,1\C,0,-0.0758147022,0.,0.0269380605\C,0,-0.004559638 6,0.,1.4463041813\C,0,1.2336805044,0.,2.1042190084\C,0,2.4572415581,0. ,1.3787842089\C,0,2.3859864946,0.,-0.0405819119\H,0,-0.9288538056,0.,2 .0382912888\H,0,1.2652335181,0.,3.2024280979\H,0,3.3102806616,0.,-0.63 25690194\C,0,3.752042586,0.,2.1313241969\C,0,4.9872240408,0.,1.6008686 658\H,0,5.1663339071,0.,0.5196128923\H,0,3.6421497462,0.,3.2262297938\ H,0,5.8793431668,0.,2.2379242817\C,0,-1.37061573,0.,-0.7256019275\H,0, -1.2607228902,0.,-1.8205075245\C,0,-2.6057971848,0.,-0.1951463965\H,0, -2.7849070512,0.,0.8861093771\H,0,-3.4979163108,0.,-0.8322020124\C,0,1 .1477463516,0.,-0.698496739\H,0,1.1161933378,0.,-1.7967058285\\Version =EM64L-G09RevA.02\State=1-AG\HF=-382.3082666\RMSD=1.829e-09\PG=C02H [S GH(C10H10)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:35:24 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_gopt.log0000664000175000017500000062316512106006200022264 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_gopt.gjf Output=dvb_gopt.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21364.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21365. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. ------------------- #p b3lyp/sto-3g opt ------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Oct 31 14:33:27 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.39156 B2 1.3892 B3 1.36618 B4 1.39156 B5 1.09492 B6 1.09599 B7 1.09492 B8 1.48585 B9 1.34293 B10 1.10355 B11 1.0983 B12 1.07 B13 1.48585 B14 1.0983 B15 1.34293 B16 1.10355 B17 1.07 B18 1.3892 B19 1.09599 A1 120.26062 A2 119.60308 A3 120.13631 A4 119.89927 A5 119.94428 A6 119.89927 A7 119.97332 A8 123.60169 A9 119.56877 A10 115.51295 A11 122.34164 A12 119.89037 A13 115.51295 A14 123.60169 A15 119.56877 A16 122.34164 A17 120.26062 A18 119.94428 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:33:27 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! ! R2 R(1,14) 1.4859 estimate D2E/DX2 ! ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! ! R7 R(3,7) 1.096 estimate D2E/DX2 ! ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! ! R14 R(10,11) 1.1035 estimate D2E/DX2 ! ! R15 R(10,13) 1.07 estimate D2E/DX2 ! ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! ! R18 R(16,17) 1.1035 estimate D2E/DX2 ! ! R19 R(16,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! ! A22 A(1,14,15) 115.5129 estimate D2E/DX2 ! ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:33:28 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391558 3 6 0 1.199912 0.000000 2.091623 4 6 0 2.381427 0.000000 1.405722 5 6 0 2.381427 0.000000 0.014165 6 1 0 -0.949187 0.000000 1.937349 7 1 0 1.193861 0.000000 3.187592 8 1 0 3.330614 0.000000 -0.531626 9 6 0 3.669632 0.000000 2.146185 10 6 0 4.871380 0.000000 1.546808 11 1 0 4.930305 0.000000 0.444834 12 1 0 3.585803 0.000000 3.241279 13 1 0 5.787099 0.000000 2.100305 14 6 0 -1.288205 0.000000 -0.740463 15 1 0 -1.204377 0.000000 -1.835557 16 6 0 -2.489953 0.000000 -0.141086 17 1 0 -2.548878 0.000000 0.960888 18 1 0 -3.405672 0.000000 -0.694583 19 6 0 1.181515 0.000000 -0.685901 20 1 0 1.187566 0.000000 -1.781870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391558 0.000000 3 C 2.411364 1.389201 0.000000 4 C 2.765366 2.381469 1.366177 0.000000 5 C 2.381469 2.751073 2.389940 1.391558 0.000000 6 H 2.157377 1.094918 2.154629 3.372776 3.845988 7 H 3.403828 2.156628 1.095985 2.141349 3.388356 8 H 3.372776 3.845988 3.379546 2.157377 1.094918 9 C 4.251154 3.746420 2.470323 1.485853 2.490981 10 C 5.111062 4.873853 3.711671 2.493947 2.923844 11 H 4.950332 5.020378 4.077714 2.723984 2.585006 12 H 4.833620 4.034781 2.648431 2.195403 3.444531 13 H 6.156443 5.830337 4.587195 3.475780 3.993818 14 C 1.485853 2.490981 3.769806 4.251154 3.746420 15 H 2.195403 3.444531 4.604709 4.833620 4.034781 16 C 2.493947 2.923844 4.312782 5.111062 4.873853 17 H 2.723984 2.585006 3.915608 4.950332 5.020378 18 H 3.475780 3.993818 5.382782 6.156443 5.830337 19 C 1.366177 2.389940 2.777585 2.411364 1.389201 20 H 2.141349 3.388356 3.873513 3.403828 2.156628 6 7 8 9 10 6 H 0.000000 7 H 2.481081 0.000000 8 H 4.940905 4.289324 0.000000 9 C 4.623538 2.685884 2.699186 0.000000 10 C 5.833654 4.026949 2.587247 1.342926 0.000000 11 H 6.065973 4.635055 1.874163 2.117520 1.103548 12 H 4.718726 2.392545 3.781526 1.098298 2.126955 13 H 6.738257 4.720173 3.600191 2.117963 1.070000 14 C 2.699186 4.646533 4.623538 5.736976 6.570548 15 H 3.781526 5.566289 4.718726 6.293666 6.953791 16 C 2.587247 4.964935 5.833654 6.570548 7.552364 17 H 1.874163 4.355032 6.065973 6.330466 7.443355 18 H 3.600191 6.018885 6.738257 7.624296 8.575163 19 C 3.379546 3.873513 2.154629 3.769806 4.312782 20 H 4.289324 4.969466 2.481081 4.646533 4.964935 11 12 13 14 15 11 H 0.000000 12 H 3.102868 0.000000 13 H 1.864049 2.479420 0.000000 14 C 6.330466 6.293666 7.624296 0.000000 15 H 6.544807 6.979978 8.023200 1.098298 0.000000 16 C 7.443355 6.953791 8.575163 1.342926 2.126955 17 H 7.496966 6.544807 8.413488 2.117520 3.102868 18 H 8.413488 8.023200 9.608248 2.117963 2.479420 19 C 3.915608 4.604709 5.382782 2.470323 2.648431 20 H 4.355032 5.566289 6.018885 2.685884 2.392545 16 17 18 19 20 16 C 0.000000 17 H 1.103548 0.000000 18 H 1.070000 1.864049 0.000000 19 C 3.711671 4.077714 4.587195 0.000000 20 H 4.026949 4.635055 4.720173 1.095985 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205666 0.676891 0.000000 2 6 0 0.002200 1.375535 0.000000 3 6 0 -1.205666 0.689286 0.000000 4 6 0 -1.205666 -0.676891 0.000000 5 6 0 -0.002200 -1.375535 0.000000 6 1 0 0.006730 2.470443 0.000000 7 1 0 -2.150459 1.244759 0.000000 8 1 0 -0.006730 -2.470443 0.000000 9 6 0 -2.492798 -1.419218 0.000000 10 6 0 -2.577785 -2.759452 0.000000 11 1 0 -1.654345 -3.363669 0.000000 12 1 0 -3.397785 -0.796919 0.000000 13 1 0 -3.516212 -3.273509 0.000000 14 6 0 2.492798 1.419218 0.000000 15 1 0 3.397785 0.796919 0.000000 16 6 0 2.577785 2.759452 0.000000 17 1 0 1.654345 3.363669 0.000000 18 1 0 3.516212 3.273509 0.000000 19 6 0 1.205666 -0.689286 0.000000 20 1 0 2.150459 -1.244759 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6786942 0.7288286 0.6305967 Leave Link 202 at Sat Oct 31 14:33:28 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 455.3072811810 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:33:29 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1258 NPtTot= 160096 NUsed= 169175 NTot= 169207 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:33:30 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:33:30 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -382.223357909714 Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:33:31 2009, MaxMem= 13107200 cpu: 0.3 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 168982 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755329. IEnd= 198928 IEndB= 198928 NGot= 13107200 MDV= 11253180 LenX= 11253180 LenY= 11249139 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.232906277887 DIIS: error= 1.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.232906277887 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 4.37D-02 BMatP= 4.37D-02 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.33D-03 MaxDP=1.08D-01 OVMax= 3.84D-02 Cycle 2 Pass 0 IDiag 1: E= -382.266391339344 Delta-E= -0.033485061458 Rises=F Damp=T DIIS: error= 5.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.266391339344 IErMin= 2 ErrMin= 5.08D-03 ErrMax= 5.08D-03 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 4.37D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.08D-02 Coeff-Com: -0.239D+00 0.124D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.227D+00 0.123D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=3.77D-02 DE=-3.35D-02 OVMax= 5.26D-02 Cycle 3 Pass 0 IDiag 1: E= -382.290176530740 Delta-E= -0.023785191395 Rises=F Damp=F DIIS: error= 9.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.290176530740 IErMin= 2 ErrMin= 5.08D-03 ErrMax= 9.33D-03 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.33D-02 Coeff-Com: -0.179D+00 0.757D+00 0.422D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.686D+00 0.476D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=3.83D-02 DE=-2.38D-02 OVMax= 3.13D-02 Cycle 4 Pass 0 IDiag 1: E= -382.293986145397 Delta-E= -0.003809614658 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.293986145397 IErMin= 4 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: -0.519D-02 0.150D-01 0.239D+00 0.751D+00 Coeff-En: 0.000D+00 0.000D+00 0.951D-01 0.905D+00 Coeff: -0.504D-02 0.146D-01 0.235D+00 0.755D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=9.38D-03 DE=-3.81D-03 OVMax= 8.00D-03 Cycle 5 Pass 0 IDiag 1: E= -382.294385227553 Delta-E= -0.000399082156 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.294385227553 IErMin= 5 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.993D-03 0.685D-03 0.119D+00 0.398D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.991D-03 0.684D-03 0.119D+00 0.397D+00 0.485D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=5.35D-04 DE=-3.99D-04 OVMax= 4.16D-04 Cycle 6 Pass 0 IDiag 1: E= -382.294388756264 Delta-E= -0.000003528711 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.294388756264 IErMin= 6 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-04-0.499D-03 0.893D-02 0.292D-01 0.748D-01 0.887D+00 Coeff: 0.987D-04-0.499D-03 0.893D-02 0.292D-01 0.748D-01 0.887D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=4.83D-05 DE=-3.53D-06 OVMax= 8.42D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -382.294280327521 Delta-E= 0.000108428743 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.294280327521 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=4.83D-05 DE= 1.08D-04 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: E= -382.294280332504 Delta-E= -0.000000004983 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.294280332504 IErMin= 2 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D+00 0.594D+00 Coeff: 0.406D+00 0.594D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.07D-05 DE=-4.98D-09 OVMax= 7.94D-06 Cycle 9 Pass 1 IDiag 1: E= -382.294280335233 Delta-E= -0.000000002729 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.294280335233 IErMin= 3 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02 0.214D+00 0.777D+00 Coeff: 0.902D-02 0.214D+00 0.777D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=6.55D-06 DE=-2.73D-09 OVMax= 2.03D-06 Cycle 10 Pass 1 IDiag 1: E= -382.294280335431 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.294280335431 IErMin= 4 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.820D-01 0.401D+00 0.530D+00 Coeff: -0.130D-01 0.820D-01 0.401D+00 0.530D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.20D-06 DE=-1.98D-10 OVMax= 1.55D-06 Cycle 11 Pass 1 IDiag 1: E= -382.294280335462 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.294280335462 IErMin= 5 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.357D-01 0.181D+00 0.243D+00 0.547D+00 Coeff: -0.632D-02 0.357D-01 0.181D+00 0.243D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=4.40D-07 DE=-3.07D-11 OVMax= 4.13D-07 Cycle 12 Pass 1 IDiag 1: E= -382.294280335461 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.294280335462 IErMin= 6 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 3.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03-0.124D-02 0.471D-03 0.851D-04 0.359D+00 0.641D+00 Coeff: -0.147D-03-0.124D-02 0.471D-03 0.851D-04 0.359D+00 0.641D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=1.65D-07 DE= 7.96D-13 OVMax= 1.00D-07 SCF Done: E(RB3LYP) = -382.294280335 A.U. after 12 cycles Convg = 0.6764D-08 -V/T = 2.0160 KE= 3.762731404191D+02 PE=-1.795331833165D+03 EE= 5.814571312293D+02 Leave Link 502 at Sat Oct 31 14:33:36 2009, MaxMem= 13107200 cpu: 4.0 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558 Alpha occ. eigenvalues -- -10.00557 -10.00551 -10.00540 -9.98966 -9.98966 Alpha occ. eigenvalues -- -0.82795 -0.76365 -0.72060 -0.70924 -0.67032 Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363 Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822 Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33888 -0.31250 -0.29779 Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689 Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29009 Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782 Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818 Alpha virt. eigenvalues -- 0.55386 0.57757 0.59385 0.62062 0.64333 Alpha virt. eigenvalues -- 0.66846 0.68505 0.73980 0.82245 0.84195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764083 0.501507 -0.029525 -0.013123 -0.032033 -0.025389 2 C 0.501507 4.807313 0.511018 -0.032033 -0.013956 0.390718 3 C -0.029525 0.511018 4.799927 0.509406 -0.032149 -0.025601 4 C -0.013123 -0.032033 0.509406 4.764083 0.501507 0.001572 5 C -0.032033 -0.013956 -0.032149 0.501507 4.807313 0.000058 6 H -0.025389 0.390718 -0.025601 0.001572 0.000058 0.587035 7 H 0.001472 -0.025288 0.390625 -0.026214 0.001569 -0.003928 8 H 0.001572 0.000058 0.001515 -0.025389 0.390718 0.000002 9 C 0.000027 0.001087 -0.031482 0.412893 -0.027941 -0.000020 10 C 0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000 11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000 12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001 13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 0.000000 14 C 0.412893 -0.027941 0.000949 0.000027 0.001087 -0.004316 15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038 16 C -0.026564 -0.007605 0.000045 0.000000 -0.000010 -0.002531 17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237 18 H 0.001456 0.000067 0.000000 0.000000 0.000000 -0.000014 19 C 0.509406 -0.032149 -0.012061 -0.029525 0.511018 0.001515 20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038 7 8 9 10 11 12 1 C 0.001472 0.001572 0.000027 0.000000 -0.000001 -0.000001 2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017 3 C 0.390625 0.001515 -0.031482 0.000797 0.000027 -0.003986 4 C -0.026214 -0.025389 0.412893 -0.026564 -0.004839 -0.025932 5 C 0.001569 0.390718 -0.027941 -0.007605 -0.002522 0.001192 6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001 7 H 0.585153 -0.000038 -0.004703 0.000042 0.000001 0.001081 8 H -0.000038 0.587035 -0.004316 -0.002531 0.001237 0.000038 9 C -0.004703 -0.004316 4.800884 0.588798 -0.025300 0.386992 10 C 0.000042 -0.002531 0.588798 4.853157 0.385695 -0.026216 11 H 0.000001 0.001237 -0.025300 0.385695 0.591511 0.002047 12 H 0.001081 0.000038 0.386992 -0.026216 0.002047 0.593038 13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422 14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000035 -0.025601 0.000949 0.000045 -0.000015 -0.000020 20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000 13 14 15 16 17 18 1 C 0.000000 0.412893 -0.025932 -0.026564 -0.004839 0.001456 2 C 0.000000 -0.027941 0.001192 -0.007605 -0.002522 0.000067 3 C -0.000018 0.000949 -0.000020 0.000045 -0.000015 0.000000 4 C 0.001456 0.000027 -0.000001 0.000000 -0.000001 0.000000 5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000 6 H 0.000000 -0.004316 0.000038 -0.002531 0.001237 -0.000014 7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 0.000000 8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 0.000000 9 C -0.024199 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.393657 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.022895 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004422 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.573220 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.800884 0.386992 0.588798 -0.025300 -0.024199 15 H 0.000000 0.386992 0.593038 -0.026216 0.002047 -0.004422 16 C 0.000000 0.588798 -0.026216 4.853157 0.385695 0.393657 17 H 0.000000 -0.025300 0.002047 0.385695 0.591511 -0.022895 18 H 0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220 19 C 0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018 20 H 0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003 19 20 1 C 0.509406 -0.026214 2 C -0.032149 0.001569 3 C -0.012061 0.000035 4 C -0.029525 0.001472 5 C 0.511018 -0.025288 6 H 0.001515 -0.000038 7 H 0.000035 0.000003 8 H -0.025601 -0.003928 9 C 0.000949 -0.000018 10 C 0.000045 0.000001 11 H -0.000015 0.000006 12 H -0.000020 0.000000 13 H 0.000000 0.000000 14 C -0.031482 -0.004703 15 H -0.003986 0.001081 16 C 0.000797 0.000042 17 H 0.000027 0.000001 18 H -0.000018 -0.000003 19 C 4.799927 0.390625 20 H 0.390625 0.585153 Mulliken atomic charges: 1 1 C -0.008794 2 C -0.073042 3 C -0.079487 4 C -0.008794 5 C -0.073042 6 H 0.079662 7 H 0.080206 8 H 0.079662 9 C -0.073653 10 C -0.159265 11 H 0.075047 12 H 0.076174 13 H 0.083151 14 C -0.073653 15 H 0.076174 16 C -0.159265 17 H 0.075047 18 H 0.083151 19 C -0.079487 20 H 0.080206 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008794 2 C 0.006620 3 C 0.000719 4 C -0.008794 5 C 0.006620 9 C 0.002521 10 C -0.001067 14 C 0.002521 16 C -0.001067 19 C 0.000719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1768.3904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9325 YY= -50.9238 ZZ= -58.4697 XY= -0.6223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5095 YY= 2.5182 ZZ= -5.0277 XY= -0.6223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.9533 YYYY= -968.6983 ZZZZ= -47.4178 XXXY= -356.7110 XXXZ= 0.0000 YYYX= -359.8410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -348.4832 XXZZ= -226.1148 YYZZ= -191.1011 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -136.1590 N-N= 4.553072811810D+02 E-N=-1.795331834571D+03 KE= 3.762731404191D+02 Symmetry AG KE= 1.815960692302D+02 Symmetry BG KE= 7.824361732241D+00 Symmetry AU KE= 4.675855258440D+00 Symmetry BU KE= 1.821768541982D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:33:37 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:33:38 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:33:38 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:33:40 2009, MaxMem= 13107200 cpu: 1.3 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole = 1.06581410D-14-5.77315973D-15-4.31211774D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050449057 0.000000000 0.000600408 2 6 -0.007222215 0.000000000 0.023922205 3 6 -0.038711929 0.000000000 0.029607095 4 6 0.050449057 0.000000000 -0.000600408 5 6 0.007222215 0.000000000 -0.023922205 6 1 0.001087828 0.000000000 0.001362933 7 1 0.000684630 0.000000000 0.001354264 8 1 -0.001087828 0.000000000 -0.001362933 9 6 0.010371564 0.000000000 0.002883904 10 6 -0.019232575 0.000000000 -0.013679792 11 1 0.006328869 0.000000000 0.008419931 12 1 0.001207370 0.000000000 0.001283272 13 1 0.019477153 0.000000000 0.010367900 14 6 -0.010371564 0.000000000 -0.002883904 15 1 -0.001207370 0.000000000 -0.001283272 16 6 0.019232575 0.000000000 0.013679792 17 1 -0.006328869 0.000000000 -0.008419931 18 1 -0.019477153 0.000000000 -0.010367900 19 6 0.038711929 0.000000000 -0.029607095 20 1 -0.000684630 0.000000000 -0.001354264 ------------------------------------------------------------------- Cartesian Forces: Max 0.050449057 RMS 0.015082285 Leave Link 716 at Sat Oct 31 14:33:40 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060703769 RMS 0.012881755 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12882D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946 Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322 Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293 Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908 Eigenvalues --- 0.34130 0.34130 0.34250 0.34250 0.37230 Eigenvalues --- 0.37230 0.42732 0.44617 0.47049 0.47458 Eigenvalues --- 0.49619 0.51718 0.56554 0.565541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46425530D-02 EMin= 9.53087376D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13670827 RMS(Int)= 0.00320982 Iteration 2 RMS(Cart)= 0.00461444 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392 R2 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233 R3 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170 R4 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344 R5 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840 R6 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170 R7 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470 R8 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392 R9 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233 R10 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840 R11 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344 R12 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377 R13 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866 R14 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345 R15 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615 R16 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866 R17 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377 R18 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345 R19 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615 R20 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470 A1 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824 A2 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375 A3 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119 A4 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669 A5 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793 A6 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857 A7 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275 A8 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947 A9 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097 A10 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375 A11 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119 A12 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824 A13 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793 A14 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669 A15 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857 A16 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416 A17 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457 A18 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445 A19 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105 A20 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942 A21 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271 A22 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457 A23 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416 A24 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445 A25 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105 A26 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942 A27 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271 A28 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275 A29 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097 A30 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060704 0.000450 NO RMS Force 0.012882 0.000300 NO Maximum Displacement 0.555066 0.001800 NO RMS Displacement 0.138473 0.001200 NO Predicted change in Energy=-1.887846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:33:41 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089504 0.000000 0.038967 2 6 0 -0.001255 0.000000 1.461795 3 6 0 1.252822 0.000000 2.105061 4 6 0 2.470930 0.000000 1.366756 5 6 0 2.382682 0.000000 -0.056072 6 1 0 -0.911320 0.000000 2.069920 7 1 0 1.290938 0.000000 3.202286 8 1 0 3.292747 0.000000 -0.664197 9 6 0 3.781239 0.000000 2.126590 10 6 0 5.030349 0.000000 1.624874 11 1 0 5.224034 0.000000 0.550258 12 1 0 3.658602 0.000000 3.219712 13 1 0 5.911417 0.000000 2.281189 14 6 0 -1.399812 0.000000 -0.720868 15 1 0 -1.277175 0.000000 -1.813990 16 6 0 -2.648922 0.000000 -0.219152 17 1 0 -2.842607 0.000000 0.855465 18 1 0 -3.529990 0.000000 -0.875467 19 6 0 1.128605 0.000000 -0.699339 20 1 0 1.090488 0.000000 -1.796563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425562 0.000000 3 C 2.463856 1.409433 0.000000 4 C 2.884241 2.474012 1.424389 0.000000 5 C 2.474012 2.826142 2.438664 1.425562 0.000000 6 H 2.190925 1.094548 2.164428 3.454571 3.920497 7 H 3.451407 2.167735 1.097886 2.182098 3.436394 8 H 3.454571 3.920497 3.439490 2.190925 1.094548 9 C 4.397820 3.840471 2.528509 1.514681 2.592292 10 C 5.359850 5.034247 3.807925 2.572401 3.136195 11 H 5.338080 5.304200 4.264732 2.871628 2.905325 12 H 4.915836 4.060152 2.651457 2.200912 3.515500 13 H 6.406139 5.969179 4.661924 3.559935 4.232583 14 C 1.514681 2.592292 3.875867 4.397820 3.840471 15 H 2.200912 3.515500 4.664745 4.915836 4.060152 16 C 2.572401 3.136195 4.541539 5.359850 5.034247 17 H 2.871628 2.905325 4.281825 5.338080 5.304200 18 H 3.559935 4.232583 5.635498 6.406139 5.969179 19 C 1.424389 2.438664 2.807150 2.463856 1.409433 20 H 2.182098 3.436394 3.905000 3.451407 2.167735 6 7 8 9 10 6 H 0.000000 7 H 2.476327 0.000000 8 H 5.014936 4.353956 0.000000 9 C 4.692902 2.712696 2.833217 0.000000 10 C 5.958314 4.058500 2.873866 1.346103 0.000000 11 H 6.320755 4.743679 2.281396 2.136932 1.091931 12 H 4.712347 2.367728 3.901103 1.099980 2.103616 13 H 6.826008 4.711395 3.941159 2.135781 1.098649 14 C 2.833217 4.757234 4.692902 5.911964 6.844668 15 H 3.901103 5.635444 4.712347 6.412155 7.184055 16 C 2.873866 5.218116 5.958314 6.844668 7.897572 17 H 2.281396 4.753290 6.320755 6.744709 7.910463 18 H 3.941159 6.314224 6.826008 7.903570 8.918022 19 C 3.439490 3.905000 2.164428 3.875867 4.541539 20 H 4.353956 5.002867 2.476327 4.757234 5.218116 11 12 13 14 15 11 H 0.000000 12 H 3.094603 0.000000 13 H 1.862423 2.440492 0.000000 14 C 6.744709 6.412155 7.903570 0.000000 15 H 6.917758 7.049827 8.273231 1.099980 0.000000 16 C 7.910463 7.184055 8.918022 1.346103 2.103616 17 H 8.072412 6.917758 8.869364 2.136932 3.094603 18 H 8.869364 8.273231 9.955132 2.135781 2.440492 19 C 4.281825 4.664745 5.635498 2.528509 2.651457 20 H 4.753290 5.635444 6.314224 2.712696 2.367728 16 17 18 19 20 16 C 0.000000 17 H 1.091931 0.000000 18 H 1.098649 1.862423 0.000000 19 C 3.807925 4.264732 4.661924 0.000000 20 H 4.058500 4.743679 4.711395 1.097886 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255368 -1.419330 0.000000 2 6 0 -1.077638 -0.914038 0.000000 3 6 0 -1.321037 0.474219 0.000000 4 6 0 -0.255368 1.419330 0.000000 5 6 0 1.077638 0.914038 0.000000 6 1 0 -1.927809 -1.603417 0.000000 7 1 0 -2.357853 0.835283 0.000000 8 1 0 1.927809 1.603417 0.000000 9 6 0 -0.593477 2.895792 0.000000 10 6 0 0.255368 3.940520 0.000000 11 1 0 1.339175 3.807567 0.000000 12 1 0 -1.673940 3.102087 0.000000 13 1 0 -0.110863 4.976331 0.000000 14 6 0 0.593477 -2.895792 0.000000 15 1 0 1.673940 -3.102087 0.000000 16 6 0 -0.255368 -3.940520 0.000000 17 1 0 -1.339175 -3.807567 0.000000 18 1 0 0.110863 -4.976331 0.000000 19 6 0 1.321037 -0.474219 0.000000 20 1 0 2.357853 -0.835283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6401825 0.6709339 0.5861773 Leave Link 202 at Sat Oct 31 14:33:41 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.4002271514 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:33:41 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:33:41 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:33:41 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -382.237556381694 Leave Link 401 at Sat Oct 31 14:33:42 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755635. IEnd= 199234 IEndB= 199234 NGot= 13107200 MDV= 11252874 LenX= 11252874 LenY= 11248833 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -374.578662420569 DIIS: error= 1.42D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -374.578662420569 IErMin= 1 ErrMin= 1.42D-01 ErrMax= 1.42D-01 EMaxC= 1.00D-01 BMatC= 1.47D+00 BMatP= 1.47D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.08D-01 MaxDP=9.40D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -382.248157285565 Delta-E= -7.669494864996 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.248157285565 IErMin= 2 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.47D+00 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: 0.191D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.152D-01 0.985D+00 Gap= -0.329 Goal= None Shift= 0.000 RMSDP=8.24D-03 MaxDP=9.94D-02 DE=-7.67D+00 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -382.279338266810 Delta-E= -0.031180981245 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.279338266810 IErMin= 3 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 4.24D-02 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.743D-03 0.407D+00 0.593D+00 Coeff-En: 0.000D+00 0.256D+00 0.744D+00 Coeff: 0.642D-03 0.386D+00 0.613D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.18D-03 MaxDP=7.74D-02 DE=-3.12D-02 OVMax= 6.09D-02 Cycle 4 Pass 0 IDiag 1: E= -382.300595428989 Delta-E= -0.021257162179 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.300595428989 IErMin= 4 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 2.12D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.113D-02 0.202D+00 0.386D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: 0.100D-02 0.180D+00 0.358D+00 0.461D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=4.47D-02 DE=-2.13D-02 OVMax= 3.52D-02 Cycle 5 Pass 0 IDiag 1: E= -382.306850961309 Delta-E= -0.006255532320 Rises=F Damp=F DIIS: error= 2.81D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.306850961309 IErMin= 5 ErrMin= 2.81D-03 ErrMax= 2.81D-03 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 5.22D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: 0.533D-04 0.146D-01 0.438D-01 0.219D+00 0.723D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.316D-01 0.968D+00 Coeff: 0.518D-04 0.142D-01 0.425D-01 0.214D+00 0.730D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.96D-04 MaxDP=9.82D-03 DE=-6.26D-03 OVMax= 8.18D-03 Cycle 6 Pass 0 IDiag 1: E= -382.307236269596 Delta-E= -0.000385308287 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.307236269596 IErMin= 6 ErrMin= 5.17D-04 ErrMax= 5.17D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: -0.298D-04-0.736D-03 0.691D-02 0.101D+00 0.408D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.296D-04-0.732D-03 0.687D-02 0.100D+00 0.406D+00 0.488D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=1.28D-03 DE=-3.85D-04 OVMax= 9.79D-04 Cycle 7 Pass 0 IDiag 1: E= -382.307254700429 Delta-E= -0.000018430833 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.307254700429 IErMin= 7 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04-0.418D-03 0.197D-02 0.343D-01 0.139D+00 0.180D+00 Coeff-Com: 0.645D+00 Coeff: -0.102D-04-0.418D-03 0.197D-02 0.343D-01 0.139D+00 0.180D+00 Coeff: 0.645D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=8.35D-05 DE=-1.84D-05 OVMax= 1.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -382.307287269471 Delta-E= -0.000032569042 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.307287269471 IErMin= 1 ErrMin= 7.51D-06 ErrMax= 7.51D-06 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=8.35D-05 DE=-3.26D-05 OVMax= 2.79D-05 Cycle 9 Pass 1 IDiag 1: E= -382.307287271276 Delta-E= -0.000000001805 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.307287271276 IErMin= 2 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D+00 0.519D+00 Coeff: 0.481D+00 0.519D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.63D-05 DE=-1.80D-09 OVMax= 2.12D-05 Cycle 10 Pass 1 IDiag 1: E= -382.307287276467 Delta-E= -0.000000005191 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.307287276467 IErMin= 3 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 7.72D-11 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00 0.168D+00 0.726D+00 Coeff: 0.105D+00 0.168D+00 0.726D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=4.39D-06 DE=-5.19D-09 OVMax= 4.03D-06 Cycle 11 Pass 1 IDiag 1: E= -382.307287276541 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.307287276541 IErMin= 4 ErrMin= 5.61D-07 ErrMax= 5.61D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 7.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.170D-01 0.357D+00 0.636D+00 Coeff: -0.101D-01 0.170D-01 0.357D+00 0.636D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.49D-06 DE=-7.45D-11 OVMax= 1.14D-06 Cycle 12 Pass 1 IDiag 1: E= -382.307287276564 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.307287276564 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 6.24D-13 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-02 0.533D-02 0.156D+00 0.305D+00 0.540D+00 Coeff: -0.689D-02 0.533D-02 0.156D+00 0.305D+00 0.540D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=5.90D-07 DE=-2.32D-11 OVMax= 5.71D-07 Cycle 13 Pass 1 IDiag 1: E= -382.307287276565 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.307287276565 IErMin= 6 ErrMin= 6.62D-08 ErrMax= 6.62D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 6.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-02-0.336D-03 0.218D-01 0.588D-01 0.346D+00 0.575D+00 Coeff: -0.215D-02-0.336D-03 0.218D-01 0.588D-01 0.346D+00 0.575D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=2.19D-07 DE=-7.96D-13 OVMax= 1.32D-07 SCF Done: E(RB3LYP) = -382.307287277 A.U. after 13 cycles Convg = 0.9075D-08 -V/T = 2.0174 KE= 3.757700044265D+02 PE=-1.771383375885D+03 EE= 5.699058570305D+02 Leave Link 502 at Sat Oct 31 14:33:46 2009, MaxMem= 13107200 cpu: 4.1 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:33:46 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:33:46 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:33:47 2009, MaxMem= 13107200 cpu: 1.3 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole =-3.55271368D-15 4.88498131D-15-2.59086804D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006673856 0.000000000 -0.001053696 2 6 0.007244421 0.000000000 -0.003451411 3 6 -0.004189823 0.000000000 -0.004203810 4 6 0.006673856 0.000000000 0.001053696 5 6 -0.007244421 0.000000000 0.003451411 6 1 -0.002814552 0.000000000 0.000810262 7 1 0.000575323 0.000000000 0.000680156 8 1 0.002814552 0.000000000 -0.000810262 9 6 -0.005472000 0.000000000 -0.002538939 10 6 -0.004872880 0.000000000 0.001339469 11 1 0.001585819 0.000000000 -0.003557870 12 1 -0.000758761 0.000000000 0.000649266 13 1 -0.001915682 0.000000000 -0.001080662 14 6 0.005472000 0.000000000 0.002538939 15 1 0.000758761 0.000000000 -0.000649266 16 6 0.004872880 0.000000000 -0.001339469 17 1 -0.001585819 0.000000000 0.003557870 18 1 0.001915682 0.000000000 0.001080662 19 6 0.004189823 0.000000000 0.004203810 20 1 -0.000575323 0.000000000 -0.000680156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244421 RMS 0.002814127 Leave Link 716 at Sat Oct 31 14:33:48 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012497201 RMS 0.002866200 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28662D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-02 DEPred=-1.89D-02 R= 6.89D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9950D-01 Trust test= 6.89D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.00953 0.01869 0.01933 0.01935 Eigenvalues --- 0.01935 0.02216 0.02216 0.02216 0.02324 Eigenvalues --- 0.02384 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.21996 0.22000 0.22895 Eigenvalues --- 0.22955 0.24305 0.25000 0.25877 0.33293 Eigenvalues --- 0.33342 0.33857 0.33871 0.33908 0.34111 Eigenvalues --- 0.34130 0.34213 0.34250 0.35301 0.37230 Eigenvalues --- 0.38391 0.42926 0.44774 0.47095 0.48701 Eigenvalues --- 0.49652 0.54231 0.56554 0.579271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.54293343D-04 EMin= 9.53087376D-03 Quartic linear search produced a step of -0.17297. Iteration 1 RMS(Cart)= 0.03321206 RMS(Int)= 0.00014447 Iteration 2 RMS(Cart)= 0.00024151 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.74D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540 R2 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221 R3 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845 R4 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197 R5 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511 R6 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845 R7 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642 R8 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540 R9 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221 R10 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511 R11 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197 R12 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861 R13 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045 R14 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273 R15 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169 R16 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045 R17 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861 R18 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273 R19 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169 R20 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642 A1 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640 A2 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962 A3 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716 A4 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652 A5 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313 A6 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354 A7 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704 A8 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521 A9 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094 A10 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962 A11 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716 A12 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640 A13 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313 A14 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652 A15 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354 A16 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981 A17 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299 A18 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039 A19 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777 A20 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449 A21 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092 A22 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299 A23 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981 A24 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039 A25 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777 A26 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449 A27 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092 A28 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704 A29 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094 A30 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012497 0.000450 NO RMS Force 0.002866 0.000300 NO Maximum Displacement 0.114122 0.001800 NO RMS Displacement 0.033328 0.001200 NO Predicted change in Energy=-8.392523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:33:48 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075073 0.000000 0.029157 2 6 0 -0.005728 0.000000 1.448514 3 6 0 1.234546 0.000000 2.105135 4 6 0 2.456500 0.000000 1.376565 5 6 0 2.387154 0.000000 -0.042792 6 1 0 -0.929540 0.000000 2.042146 7 1 0 1.264765 0.000000 3.203511 8 1 0 3.310967 0.000000 -0.636424 9 6 0 3.752053 0.000000 2.130073 10 6 0 4.986752 0.000000 1.600764 11 1 0 5.163643 0.000000 0.518282 12 1 0 3.637110 0.000000 3.224982 13 1 0 5.877657 0.000000 2.239628 14 6 0 -1.370626 0.000000 -0.724350 15 1 0 -1.255684 0.000000 -1.819260 16 6 0 -2.605325 0.000000 -0.195042 17 1 0 -2.782216 0.000000 0.887440 18 1 0 -3.496230 0.000000 -0.833906 19 6 0 1.146881 0.000000 -0.699413 20 1 0 1.116662 0.000000 -1.797789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.454544 1.403364 0.000000 4 C 2.867817 2.463279 1.422669 0.000000 5 C 2.463279 2.819553 2.437642 1.421050 0.000000 6 H 2.186833 1.098102 2.165002 3.450835 3.917579 7 H 3.445532 2.166603 1.098792 2.181276 3.434857 8 H 3.450835 3.917579 3.439138 2.186833 1.098102 9 C 4.365861 3.819088 2.517630 1.498743 2.565986 10 C 5.300191 4.994800 3.785953 2.540165 3.075579 11 H 5.261501 5.252402 4.237441 2.839942 2.832612 12 H 4.898327 4.052913 2.650731 2.193282 3.498676 13 H 6.349896 5.936335 4.645059 3.528341 4.170497 14 C 1.498743 2.565986 3.846155 4.365861 3.819088 15 H 2.193282 3.498676 4.647808 4.898327 4.052913 16 C 2.540165 3.075579 4.476095 5.300191 4.994800 17 H 2.839942 2.832612 4.197280 5.261501 5.252402 18 H 3.528341 4.170497 5.569399 6.349896 5.936335 19 C 1.422669 2.437642 2.805918 2.454544 1.403364 20 H 2.181276 3.434857 3.904704 3.445532 2.166603 6 7 8 9 10 6 H 0.000000 7 H 2.482689 0.000000 8 H 5.015639 4.351096 0.000000 9 C 4.682418 2.709035 2.801439 0.000000 10 C 5.932734 4.052405 2.795222 1.343372 0.000000 11 H 6.280847 4.734100 2.183061 2.142535 1.096840 12 H 4.717351 2.372442 3.875154 1.100926 2.111780 13 H 6.810061 4.712520 3.854811 2.128426 1.096293 14 C 2.801439 4.730051 4.682418 5.864262 6.769225 15 H 3.875154 5.619688 4.717351 6.377668 7.117904 16 C 2.795222 5.150511 5.932734 6.769225 7.801574 17 H 2.183061 4.662858 6.280847 6.651376 7.801647 18 H 3.854811 6.242420 6.810061 7.830886 8.825452 19 C 3.439138 3.904704 2.165002 3.846155 4.476095 20 H 4.351096 5.003492 2.482689 4.730051 5.150511 11 12 13 14 15 11 H 0.000000 12 H 3.107495 0.000000 13 H 1.863558 2.447646 0.000000 14 C 6.651376 6.377668 7.830886 0.000000 15 H 6.831680 7.027361 8.207260 1.100926 0.000000 16 C 7.801647 7.117904 8.825452 1.343372 2.111780 17 H 7.954430 6.831680 8.764805 2.142535 3.107495 18 H 8.764805 8.207260 9.864906 2.128426 2.447646 19 C 4.197280 4.647808 5.569399 2.517630 2.650731 20 H 4.662858 5.619688 6.242420 2.709035 2.372442 16 17 18 19 20 16 C 0.000000 17 H 1.096840 0.000000 18 H 1.096293 1.863558 0.000000 19 C 3.785953 4.237441 4.645059 0.000000 20 H 4.052405 4.734100 4.712520 1.098792 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268076 -1.408626 0.000000 2 6 0 -1.066886 -0.921533 0.000000 3 6 0 -1.326212 0.457662 0.000000 4 6 0 -0.268076 1.408626 0.000000 5 6 0 1.066886 0.921533 0.000000 6 1 0 -1.907748 -1.627776 0.000000 7 1 0 -2.366230 0.812212 0.000000 8 1 0 1.907748 1.627776 0.000000 9 6 0 -0.603540 2.869343 0.000000 10 6 0 0.268076 3.891564 0.000000 11 1 0 1.354327 3.739524 0.000000 12 1 0 -1.683290 3.084232 0.000000 13 1 0 -0.077886 4.931838 0.000000 14 6 0 0.603540 -2.869343 0.000000 15 1 0 1.683290 -3.084232 0.000000 16 6 0 -0.268076 -3.891564 0.000000 17 1 0 -1.354327 -3.739524 0.000000 18 1 0 0.077886 -4.931838 0.000000 19 6 0 1.326212 -0.457662 0.000000 20 1 0 2.366230 -0.812212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197260 0.6852470 0.5967332 Leave Link 202 at Sat Oct 31 14:33:48 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8562438636 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:33:48 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:33:48 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:33:48 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -382.238133452006 Leave Link 401 at Sat Oct 31 14:33:49 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755635. IEnd= 199234 IEndB= 199234 NGot= 13107200 MDV= 11252874 LenX= 11252874 LenY= 11248833 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.307708924371 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.307708924371 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.69D-04 MaxDP=5.18D-03 OVMax= 4.86D-03 Cycle 2 Pass 0 IDiag 1: E= -382.308209678883 Delta-E= -0.000500754512 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308209678883 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: -0.219D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.218D-01 0.102D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.65D-03 DE=-5.01D-04 OVMax= 2.26D-03 Cycle 3 Pass 0 IDiag 1: E= -382.308189161441 Delta-E= 0.000020517442 Rises=F Damp=F DIIS: error= 7.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308209678883 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 7.80D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.50D-06 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.447D-01 0.676D+00 0.369D+00 Coeff-En: 0.000D+00 0.712D+00 0.288D+00 Coeff: -0.118D-01 0.703D+00 0.309D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.04D-05 MaxDP=2.24D-03 DE= 2.05D-05 OVMax= 1.75D-03 Cycle 4 Pass 0 IDiag 1: E= -382.308221287451 Delta-E= -0.000032126011 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308221287451 IErMin= 4 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.183D+00 0.173D-01 0.815D+00 Coeff: -0.145D-01 0.183D+00 0.173D-01 0.815D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.79D-04 DE=-3.21D-05 OVMax= 1.98D-04 Cycle 5 Pass 0 IDiag 1: E= -382.308221638530 Delta-E= -0.000000351079 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308221638530 IErMin= 5 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-03-0.536D-02-0.461D-01 0.430D+00 0.623D+00 Coeff: -0.909D-03-0.536D-02-0.461D-01 0.430D+00 0.623D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-3.51D-07 OVMax= 4.80D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -382.308239813919 Delta-E= -0.000018175389 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308239813919 IErMin= 1 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-1.82D-05 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 1: E= -382.308239815285 Delta-E= -0.000000001366 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308239815285 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.792D+00 Coeff: 0.208D+00 0.792D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=7.78D-06 DE=-1.37D-09 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: E= -382.308239815312 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308239815312 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.487D+00 0.502D+00 Coeff: 0.118D-01 0.487D+00 0.502D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.12D-06 DE=-2.66D-11 OVMax= 3.63D-06 Cycle 9 Pass 1 IDiag 1: E= -382.308239815459 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308239815459 IErMin= 4 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-02 0.213D+00 0.263D+00 0.531D+00 Coeff: -0.768D-02 0.213D+00 0.263D+00 0.531D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=1.42D-06 DE=-1.48D-10 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308239815465 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308239815465 IErMin= 5 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 5.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.590D-01 0.785D-01 0.289D+00 0.578D+00 Coeff: -0.429D-02 0.590D-01 0.785D-01 0.289D+00 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.26D-07 DE=-5.68D-12 OVMax= 2.81D-07 Cycle 11 Pass 1 IDiag 1: E= -382.308239815465 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308239815465 IErMin= 6 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 5.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.106D-01 0.141D-01 0.909D-01 0.255D+00 0.631D+00 Coeff: -0.142D-02 0.106D-01 0.141D-01 0.909D-01 0.255D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.67D-08 DE= 0.00D+00 OVMax= 2.64D-08 SCF Done: E(RB3LYP) = -382.308239815 A.U. after 11 cycles Convg = 0.3590D-08 -V/T = 2.0172 KE= 3.758429907039D+02 PE=-1.776332172855D+03 EE= 5.723246984725D+02 Leave Link 502 at Sat Oct 31 14:33:53 2009, MaxMem= 13107200 cpu: 3.8 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:33:53 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:33:53 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:33:54 2009, MaxMem= 13107200 cpu: 1.3 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole = 7.10542736D-15-1.99840144D-15-1.92507272D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212435 0.000000000 -0.000911541 2 6 0.001493438 0.000000000 0.000294048 3 6 -0.001304505 0.000000000 -0.000941842 4 6 0.001212435 0.000000000 0.000911541 5 6 -0.001493438 0.000000000 -0.000294048 6 1 0.000254211 0.000000000 -0.000411380 7 1 0.000476931 0.000000000 -0.000133710 8 1 -0.000254211 0.000000000 0.000411380 9 6 -0.001981413 0.000000000 0.000565712 10 6 0.000596051 0.000000000 -0.000703608 11 1 0.000318407 0.000000000 0.000800232 12 1 0.000555197 0.000000000 -0.000353842 13 1 0.000153405 0.000000000 -0.000359424 14 6 0.001981413 0.000000000 -0.000565712 15 1 -0.000555197 0.000000000 0.000353842 16 6 -0.000596051 0.000000000 0.000703608 17 1 -0.000318407 0.000000000 -0.000800232 18 1 -0.000153405 0.000000000 0.000359424 19 6 0.001304505 0.000000000 0.000941842 20 1 -0.000476931 0.000000000 0.000133710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981413 RMS 0.000685809 Leave Link 716 at Sat Oct 31 14:33:54 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001093212 RMS 0.000387989 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38799D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.53D-04 DEPred=-8.39D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 7.24D-02 DXNew= 8.4853D-01 2.1713D-01 Trust test= 1.13D+00 RLast= 7.24D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.00953 0.01873 0.01936 0.01940 Eigenvalues --- 0.01940 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02384 0.02405 0.02430 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.15581 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16258 0.21858 0.22000 0.22238 Eigenvalues --- 0.22956 0.24433 0.25000 0.25479 0.33127 Eigenvalues --- 0.33293 0.33808 0.33871 0.33908 0.34116 Eigenvalues --- 0.34130 0.34166 0.34250 0.36823 0.37230 Eigenvalues --- 0.38297 0.42918 0.44750 0.47041 0.48224 Eigenvalues --- 0.49645 0.50602 0.56554 0.587441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14873103D-05 EMin= 9.53087376D-03 Quartic linear search produced a step of 0.00124. Iteration 1 RMS(Cart)= 0.00225699 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495 R2 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043 R3 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743 R4 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004 R5 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402 R6 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743 R7 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611 R8 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495 R9 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043 R10 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402 R11 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004 R12 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040 R13 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928 R14 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076 R15 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140 R16 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928 R17 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040 R18 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076 R19 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140 R20 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611 A1 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757 A2 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603 A3 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959 A4 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933 A5 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026 A6 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360 A7 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783 A8 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804 A9 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732 A10 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603 A11 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959 A12 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757 A13 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026 A14 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933 A15 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360 A16 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921 A17 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656 A18 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741 A19 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016 A20 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577 A21 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726 A22 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656 A23 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921 A24 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741 A25 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016 A26 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577 A27 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726 A28 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783 A29 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732 A30 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.007711 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-2.575419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:33:54 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075669 0.000000 0.027130 2 6 0 -0.004435 0.000000 1.446158 3 6 0 1.233966 0.000000 2.104127 4 6 0 2.457096 0.000000 1.378592 5 6 0 2.385861 0.000000 -0.040436 6 1 0 -0.928670 0.000000 2.038065 7 1 0 1.265674 0.000000 3.202301 8 1 0 3.310097 0.000000 -0.632343 9 6 0 3.751959 0.000000 2.131404 10 6 0 4.987126 0.000000 1.600773 11 1 0 5.165601 0.000000 0.519608 12 1 0 3.641177 0.000000 3.226122 13 1 0 5.879208 0.000000 2.237722 14 6 0 -1.370532 0.000000 -0.725682 15 1 0 -1.259750 0.000000 -1.820399 16 6 0 -2.605699 0.000000 -0.195050 17 1 0 -2.784174 0.000000 0.886114 18 1 0 -3.497782 0.000000 -0.832000 19 6 0 1.147461 0.000000 -0.698405 20 1 0 1.115753 0.000000 -1.796579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420815 0.000000 3 C 2.455414 1.402340 0.000000 4 C 2.870775 2.462458 1.422129 0.000000 5 C 2.462458 2.814867 2.434341 1.420815 0.000000 6 H 2.184369 1.097527 2.163644 3.449394 3.912325 7 H 3.446870 2.167306 1.098632 2.178394 3.430767 8 H 3.449394 3.912325 3.434907 2.184369 1.097527 9 C 4.367918 3.818384 2.518141 1.497797 2.565758 10 C 5.301721 4.993954 3.786763 2.539766 3.075734 11 H 5.264356 5.252405 4.238922 2.841452 2.835596 12 H 4.903926 4.056939 2.655850 2.194405 3.499460 13 H 6.351951 5.936651 4.647164 3.528308 4.170549 14 C 1.497797 2.565758 3.845937 4.367918 3.818384 15 H 2.194405 3.499460 4.649788 4.903926 4.056939 16 C 2.539766 3.075734 4.475404 5.301721 4.993954 17 H 2.841452 2.835596 4.198691 5.264356 5.252405 18 H 3.528308 4.170549 5.568687 6.351951 5.936651 19 C 1.422129 2.434341 2.803866 2.455414 1.402340 20 H 2.178394 3.430767 3.902497 3.446870 2.167306 6 7 8 9 10 6 H 0.000000 7 H 2.484068 0.000000 8 H 5.009813 4.345591 0.000000 9 C 4.681560 2.707108 2.798847 0.000000 10 C 5.931936 4.051431 2.792710 1.344324 0.000000 11 H 6.280593 4.733526 2.184007 2.143892 1.095797 12 H 4.721756 2.375623 3.872643 1.100308 2.110293 13 H 6.810805 4.713291 3.851962 2.129904 1.096137 14 C 2.798847 4.730607 4.681560 5.865395 6.769949 15 H 3.872643 5.621858 4.721756 6.382318 7.122351 16 C 2.792710 5.150682 5.931936 6.769949 7.802305 17 H 2.184007 4.665404 6.280593 6.653705 7.804091 18 H 3.851962 6.242283 6.810805 7.832018 8.826779 19 C 3.434907 3.902497 2.163644 3.845937 4.475404 20 H 4.345591 5.001128 2.484068 4.730607 5.150682 11 12 13 14 15 11 H 0.000000 12 H 3.106297 0.000000 13 H 1.860417 2.446572 0.000000 14 C 6.653705 6.382318 7.832018 0.000000 15 H 6.838185 7.034662 8.211765 1.100308 0.000000 16 C 7.804091 7.122351 8.826779 1.344324 2.110293 17 H 7.958219 6.838185 8.768184 2.143892 3.106297 18 H 8.768184 8.211765 9.866668 2.129904 2.446572 19 C 4.198691 4.649788 5.568687 2.518141 2.655850 20 H 4.665404 5.621858 6.242283 2.707108 2.375623 16 17 18 19 20 16 C 0.000000 17 H 1.095797 0.000000 18 H 1.096137 1.860417 0.000000 19 C 3.786763 4.238922 4.647164 0.000000 20 H 4.051431 4.733526 4.713291 1.098632 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269394 -1.409881 0.000000 2 6 0 -1.064541 -0.920664 0.000000 3 6 0 -1.325279 0.457223 0.000000 4 6 0 -0.269394 1.409881 0.000000 5 6 0 1.064541 0.920664 0.000000 6 1 0 -1.904102 -1.627560 0.000000 7 1 0 -2.364552 0.813460 0.000000 8 1 0 1.904102 1.627560 0.000000 9 6 0 -0.603943 2.869838 0.000000 10 6 0 0.269394 3.891840 0.000000 11 1 0 1.354810 3.741364 0.000000 12 1 0 -1.682208 3.088979 0.000000 13 1 0 -0.074065 4.932778 0.000000 14 6 0 0.603943 -2.869838 0.000000 15 1 0 1.682208 -3.088979 0.000000 16 6 0 -0.269394 -3.891840 0.000000 17 1 0 -1.354810 -3.741364 0.000000 18 1 0 0.074065 -4.932778 0.000000 19 6 0 1.325279 -0.457223 0.000000 20 1 0 2.364552 -0.813460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274632 0.6850019 0.5966762 Leave Link 202 at Sat Oct 31 14:33:54 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.9276800444 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:33:54 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:33:55 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:33:55 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:33:55 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755635. IEnd= 199234 IEndB= 199234 NGot= 13107200 MDV= 11252874 LenX= 11252874 LenY= 11248833 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308261290679 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308261290679 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 2.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=5.41D-04 OVMax= 7.15D-04 Cycle 2 Pass 1 IDiag 1: E= -382.308265597263 Delta-E= -0.000004306584 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308265597263 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.103D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.19D-04 DE=-4.31D-06 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: E= -382.308265458045 Delta-E= 0.000000139218 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308265597263 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.659D+00 0.379D+00 Coeff: -0.374D-01 0.659D+00 0.379D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=2.39D-04 DE= 1.39D-07 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: E= -382.308265695952 Delta-E= -0.000000237907 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308265695952 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.218D+00 0.165D+00 0.631D+00 Coeff: -0.141D-01 0.218D+00 0.165D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.60D-05 DE=-2.38D-07 OVMax= 7.80D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308265698224 Delta-E= -0.000000002273 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308265698224 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 9.62D-11 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.804D-02 0.269D-01 0.196D+00 0.770D+00 Coeff: -0.120D-02 0.804D-02 0.269D-01 0.196D+00 0.770D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.79D-06 DE=-2.27D-09 OVMax= 2.90D-06 Cycle 6 Pass 1 IDiag 1: E= -382.308265698364 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308265698364 IErMin= 6 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 9.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.455D-02 0.616D-02 0.591D-01 0.335D+00 0.604D+00 Coeff: 0.179D-04-0.455D-02 0.616D-02 0.591D-01 0.335D+00 0.604D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=1.14D-06 DE=-1.39D-10 OVMax= 1.02D-06 Cycle 7 Pass 1 IDiag 1: E= -382.308265698374 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308265698374 IErMin= 7 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.274D-02 0.851D-03 0.112D-01 0.926D-01 0.277D+00 Coeff-Com: 0.621D+00 Coeff: 0.101D-03-0.274D-02 0.851D-03 0.112D-01 0.926D-01 0.277D+00 Coeff: 0.621D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.52D-07 DE=-9.89D-12 OVMax= 2.10D-07 Cycle 8 Pass 1 IDiag 1: E= -382.308265698373 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -382.308265698374 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 6.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04-0.330D-03-0.155D-03-0.207D-02-0.288D-02 0.289D-01 Coeff-Com: 0.160D+00 0.816D+00 Coeff: 0.236D-04-0.330D-03-0.155D-03-0.207D-02-0.288D-02 0.289D-01 Coeff: 0.160D+00 0.816D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=4.37D-08 DE= 9.09D-13 OVMax= 2.06D-08 SCF Done: E(RB3LYP) = -382.308265698 A.U. after 8 cycles Convg = 0.3630D-08 -V/T = 2.0172 KE= 3.758490162045D+02 PE=-1.776471729808D+03 EE= 5.723867678608D+02 Leave Link 502 at Sat Oct 31 14:33:59 2009, MaxMem= 13107200 cpu: 3.7 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:33:59 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:33:59 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 1.3 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole = 1.77635684D-15 9.76996262D-15-2.06506580D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337880 0.000000000 -0.000257566 2 6 0.000123435 0.000000000 0.000332547 3 6 -0.000350303 0.000000000 0.000013790 4 6 0.000337880 0.000000000 0.000257566 5 6 -0.000123435 0.000000000 -0.000332547 6 1 -0.000050879 0.000000000 0.000049347 7 1 -0.000024842 0.000000000 0.000022767 8 1 0.000050879 0.000000000 -0.000049347 9 6 -0.000094752 0.000000000 -0.000253414 10 6 -0.000211534 0.000000000 0.000216920 11 1 0.000079182 0.000000000 -0.000124616 12 1 0.000095722 0.000000000 0.000089007 13 1 0.000070075 0.000000000 0.000019932 14 6 0.000094752 0.000000000 0.000253414 15 1 -0.000095722 0.000000000 -0.000089007 16 6 0.000211534 0.000000000 -0.000216920 17 1 -0.000079182 0.000000000 0.000124616 18 1 -0.000070075 0.000000000 -0.000019932 19 6 0.000350303 0.000000000 -0.000013790 20 1 0.000024842 0.000000000 -0.000022767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350303 RMS 0.000146581 Leave Link 716 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000310258 RMS 0.000081801 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81801D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-2.58D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 8.4853D-01 4.6249D-02 Trust test= 1.00D+00 RLast= 1.54D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01937 Eigenvalues --- 0.01937 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.14174 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16217 0.16406 0.22000 0.22066 0.22431 Eigenvalues --- 0.22954 0.23613 0.25000 0.25600 0.33293 Eigenvalues --- 0.33381 0.33871 0.33873 0.33908 0.34108 Eigenvalues --- 0.34130 0.34153 0.34250 0.37230 0.37338 Eigenvalues --- 0.38732 0.42902 0.44761 0.46228 0.48786 Eigenvalues --- 0.49643 0.52269 0.56554 0.600361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.79936945D-07. DIIS coeffs: 1.01008 -0.01008 Iteration 1 RMS(Cart)= 0.00040485 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559 R2 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007 R3 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804 R4 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972 R5 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420 R6 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804 R7 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617 R8 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559 R9 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007 R10 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420 R11 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972 R12 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030 R13 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947 R14 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112 R15 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157 R16 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947 R17 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030 R18 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112 R19 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157 R20 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617 A1 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744 A2 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581 A3 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994 A4 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935 A5 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029 A6 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355 A7 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802 A8 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792 A9 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725 A10 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581 A11 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994 A12 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744 A13 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029 A14 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935 A15 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355 A16 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947 A17 1.99656 0.00007 0.00004 0.00065 0.00068 1.99725 A18 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647 A19 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059 A20 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583 A21 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676 A22 1.99656 0.00007 0.00004 0.00065 0.00068 1.99725 A23 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947 A24 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647 A25 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059 A26 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583 A27 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676 A28 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802 A29 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725 A30 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-8.566184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233681 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378784 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632569 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642150 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260723 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147746 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402174 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815234 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167105 1.098662 2.178660 3.431210 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818549 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265249 5.253275 4.239899 2.842069 2.836221 12 H 4.904970 4.057909 2.656997 2.194781 3.500001 13 H 6.352351 5.936916 4.647586 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818549 15 H 2.194781 3.500001 4.650325 4.904970 4.057909 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265249 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402174 20 H 2.178660 3.431210 3.902694 3.447049 2.167105 6 7 8 9 10 6 H 0.000000 7 H 2.483794 0.000000 8 H 5.010365 4.346196 0.000000 9 C 4.681821 2.707671 2.798975 0.000000 10 C 5.932227 4.051939 2.792917 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722846 2.377035 3.873043 1.100407 2.109745 13 H 6.811123 4.713839 3.852248 2.129970 1.096228 14 C 2.798975 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622307 4.722846 6.383165 7.123388 16 C 2.792917 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852248 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902694 2.163539 3.845809 4.475340 20 H 4.346196 5.001355 2.483794 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860370 2.445768 0.000000 14 C 6.654493 6.383165 7.832266 0.000000 15 H 6.839826 7.036172 8.212881 1.100407 0.000000 16 C 7.804928 7.123388 8.827086 1.344268 2.109745 17 H 7.959683 6.839826 8.769073 2.144256 3.106270 18 H 8.769073 8.212881 9.867050 2.129970 2.445768 19 C 4.199147 4.650325 5.568714 2.518508 2.656997 20 H 4.665723 5.622307 6.242262 2.707671 2.377035 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860370 0.000000 19 C 3.787143 4.239899 4.647586 0.000000 20 H 4.051939 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904435 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904435 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742013 0.000000 12 1 0 -1.681904 3.090004 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090004 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742013 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264904 0.6849397 0.5966127 Leave Link 202 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993233835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:34:01 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:34:02 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755635. IEnd= 199234 IEndB= 199234 NGot= 13107200 MDV= 11252874 LenX= 11252874 LenY= 11248833 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266398715 DIIS: error= 2.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266398715 IErMin= 1 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.08D-04 OVMax= 1.65D-04 Cycle 2 Pass 1 IDiag 1: E= -382.308266571244 Delta-E= -0.000000172529 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266571244 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01 0.949D+00 Coeff: 0.506D-01 0.949D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=7.26D-05 DE=-1.73D-07 OVMax= 3.67D-05 Cycle 3 Pass 1 IDiag 1: E= -382.308266565617 Delta-E= 0.000000005627 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308266571244 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 6.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.590D+00 0.442D+00 Coeff: -0.320D-01 0.590D+00 0.442D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=5.80D-05 DE= 5.63D-09 OVMax= 5.15D-05 Cycle 4 Pass 1 IDiag 1: E= -382.308266579193 Delta-E= -0.000000013576 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579193 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 6.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.284D+00 0.256D+00 0.481D+00 Coeff: -0.202D-01 0.284D+00 0.256D+00 0.481D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=9.11D-06 DE=-1.36D-08 OVMax= 7.13D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308266579692 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579692 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.499D-01 0.609D-01 0.172D+00 0.722D+00 Coeff: -0.467D-02 0.499D-01 0.609D-01 0.172D+00 0.722D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=1.39D-06 DE=-4.99D-10 OVMax= 1.31D-06 Cycle 6 Pass 1 IDiag 1: E= -382.308266579704 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308266579704 IErMin= 6 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.467D-02 0.312D-02 0.272D-01 0.315D+00 0.659D+00 Coeff: -0.187D-03-0.467D-02 0.312D-02 0.272D-01 0.315D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=3.48D-07 DE=-1.14D-11 OVMax= 4.40D-07 Cycle 7 Pass 1 IDiag 1: E= -382.308266579707 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308266579707 IErMin= 7 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 4.49D-14 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.397D-02-0.131D-02 0.379D-02 0.935D-01 0.254D+00 Coeff-Com: 0.654D+00 Coeff: 0.126D-03-0.397D-02-0.131D-02 0.379D-02 0.935D-01 0.254D+00 Coeff: 0.654D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=6.27D-08 DE=-3.98D-12 OVMax= 2.95D-08 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 7 cycles Convg = 0.5739D-08 -V/T = 2.0172 KE= 3.758473464442D+02 PE=-1.776414675367D+03 EE= 5.723597389593D+02 Leave Link 502 at Sat Oct 31 14:34:05 2009, MaxMem= 13107200 cpu: 3.3 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:34:05 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:34:05 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:34:06 2009, MaxMem= 13107200 cpu: 1.3 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole = 8.88178420D-16 1.33226763D-15-6.21129236D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020021 0.000000000 -0.000045662 2 6 -0.000034224 0.000000000 0.000010845 3 6 0.000018216 0.000000000 -0.000002574 4 6 0.000020021 0.000000000 0.000045662 5 6 0.000034224 0.000000000 -0.000010845 6 1 0.000001276 0.000000000 -0.000004797 7 1 -0.000007806 0.000000000 0.000003777 8 1 -0.000001276 0.000000000 0.000004797 9 6 -0.000036936 0.000000000 -0.000041403 10 6 0.000011576 0.000000000 -0.000002822 11 1 0.000008953 0.000000000 0.000013293 12 1 -0.000002821 0.000000000 0.000008538 13 1 -0.000004743 0.000000000 0.000007168 14 6 0.000036936 0.000000000 0.000041403 15 1 0.000002821 0.000000000 -0.000008538 16 6 -0.000011576 0.000000000 0.000002822 17 1 -0.000008953 0.000000000 -0.000013293 18 1 0.000004743 0.000000000 -0.000007168 19 6 -0.000018216 0.000000000 0.000002574 20 1 0.000007806 0.000000000 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045662 RMS 0.000016171 Leave Link 716 at Sat Oct 31 14:34:07 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035445 RMS 0.000010160 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10160D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.81D-07 DEPred=-8.57D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.60D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01936 Eigenvalues --- 0.01936 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.13776 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16098 0.16730 0.21820 0.22000 0.22117 Eigenvalues --- 0.22954 0.23313 0.25000 0.25742 0.33293 Eigenvalues --- 0.33293 0.33850 0.33871 0.33908 0.34075 Eigenvalues --- 0.34130 0.34138 0.34250 0.37230 0.37381 Eigenvalues --- 0.38429 0.42903 0.44761 0.47538 0.48611 Eigenvalues --- 0.49643 0.51873 0.56554 0.608331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.84810032D-08. DIIS coeffs: 1.04954 -0.04920 -0.00035 Iteration 1 RMS(Cart)= 0.00013301 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562 R2 2.83007 -0.00003 -0.00002 -0.00010 -0.00011 2.82995 R3 2.68804 0.00001 0.00003 -0.00001 0.00002 2.68806 R4 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976 R5 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419 R6 2.68804 0.00001 0.00003 -0.00001 0.00002 2.68806 R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R8 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562 R9 2.83007 -0.00003 -0.00002 -0.00010 -0.00011 2.82995 R10 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419 R11 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976 R12 2.54030 0.00002 0.00000 0.00003 0.00003 2.54033 R13 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949 R14 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110 R15 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157 R16 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949 R17 2.54030 0.00002 0.00000 0.00003 0.00003 2.54033 R18 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110 R19 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741 A2 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580 A3 2.07994 0.00000 0.00002 0.00001 0.00003 2.07997 A4 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932 A5 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A6 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357 A7 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806 A8 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787 A9 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 A10 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580 A11 2.07994 0.00000 0.00002 0.00001 0.00003 2.07997 A12 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741 A13 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A14 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932 A15 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357 A16 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964 A17 1.99725 -0.00002 0.00004 -0.00009 -0.00006 1.99719 A18 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07636 A19 2.14059 0.00002 0.00002 0.00009 0.00011 2.14071 A20 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576 A21 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671 A22 1.99725 -0.00002 0.00004 -0.00009 -0.00006 1.99719 A23 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964 A24 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07636 A25 2.14059 0.00002 0.00002 0.00009 0.00011 2.14071 A26 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576 A27 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671 A28 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806 A29 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 A30 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.905522D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 ! ! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 ! ! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.857 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.0175 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 ! ! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 ! ! A14 A(4,5,19) 120.857 -DE/DX = 0.0 ! ! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 ! ! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 ! ! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 ! ! A19 A(9,10,11) 122.647 -DE/DX = 0.0 ! ! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 ! ! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 ! ! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 ! ! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 ! ! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 ! ! A25 A(14,16,17) 122.647 -DE/DX = 0.0 ! ! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 ! ! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 ! ! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 ! ! A29 A(1,19,20) 119.0175 -DE/DX = 0.0 ! ! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 0.482 Angstoms. Leave Link 103 at Sat Oct 31 14:34:07 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233681 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378784 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632569 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642150 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260723 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147746 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402174 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815234 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167105 1.098662 2.178660 3.431210 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818549 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265249 5.253275 4.239899 2.842069 2.836221 12 H 4.904970 4.057909 2.656997 2.194781 3.500001 13 H 6.352351 5.936916 4.647586 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818549 15 H 2.194781 3.500001 4.650325 4.904970 4.057909 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265249 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402174 20 H 2.178660 3.431210 3.902694 3.447049 2.167105 6 7 8 9 10 6 H 0.000000 7 H 2.483794 0.000000 8 H 5.010365 4.346196 0.000000 9 C 4.681821 2.707671 2.798975 0.000000 10 C 5.932227 4.051939 2.792917 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722846 2.377035 3.873043 1.100407 2.109745 13 H 6.811123 4.713839 3.852248 2.129970 1.096228 14 C 2.798975 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622307 4.722846 6.383165 7.123388 16 C 2.792917 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852248 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902694 2.163539 3.845809 4.475340 20 H 4.346196 5.001355 2.483794 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860370 2.445768 0.000000 14 C 6.654493 6.383165 7.832266 0.000000 15 H 6.839826 7.036172 8.212881 1.100407 0.000000 16 C 7.804928 7.123388 8.827086 1.344268 2.109745 17 H 7.959683 6.839826 8.769073 2.144256 3.106270 18 H 8.769073 8.212881 9.867050 2.129970 2.445768 19 C 4.199147 4.650325 5.568714 2.518508 2.656997 20 H 4.665723 5.622307 6.242262 2.707671 2.377035 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860370 0.000000 19 C 3.787143 4.239899 4.647586 0.000000 20 H 4.051939 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904435 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904435 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742013 0.000000 12 1 0 -1.681904 3.090004 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090004 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742013 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264904 0.6849397 0.5966127 Leave Link 202 at Sat Oct 31 14:34:07 2009, MaxMem= 13107200 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025304 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411854 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411854 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025304 -0.024562 0.411854 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586097 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586097 4.849814 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411854 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586097 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586097 -0.027659 4.849814 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025304 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077156 3 C -0.076609 4 C -0.004513 5 C -0.077156 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9932 ZZZZ= -47.6115 XXXY= 13.8195 XXXZ= 0.0000 YYYX= 8.0840 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993233835D+02 E-N=-1.776414676823D+03 KE= 3.758473464442D+02 Symmetry AG KE= 1.814054754940D+02 Symmetry BG KE= 7.823291412732D+00 Symmetry AU KE= 4.696947537489D+00 Symmetry BU KE= 1.819216320000D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:34:07 2009, MaxMem= 13107200 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l9999.exe) B after Tr= 2.250122 0.000000 1.328215 Rot= 0.570496 -0.570496 -0.417773 0.417773 Ang= 110.43 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115357 B2=1.40217352 B3=1.42244764 B4=1.42115357 B5=1.09761944 B6=1.09866228 B7=1.09761944 B8=1.4976068 B9=1.34426794 B10=1.09599014 B11=1.10040661 B12=1.09622826 B13=1.4976068 B14=1.10040661 B15=1.34426794 B16=1.09599014 B17=1.09622826 B18=1.40217352 B19=1.09866228 A1=120.85702584 A2=121.35372838 A3=117.78924579 A4=119.76458557 A5=119.62880552 A6=119.76458557 A7=119.17159422 A8=126.59341908 A9=122.64700141 A10=114.43377313 A11=121.22827884 A12=123.03915999 A13=114.43377313 A14=126.59341908 A15=122.64700141 A16=121.22827884 A17=120.85702584 A18=119.62880552 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. 1\1\GINC-R2I1N15\FOpt\RB3LYP\STO-3G\C10H10\NOBOYLE\31-Oct-2009\0\\#p b 3lyp/sto-3g opt\\Title Card Required\\0,1\C,-0.0758147022,0.,0.0269380 605\C,-0.0045596386,0.,1.4463041813\C,1.2336805044,0.,2.1042190084\C,2 .4572415581,0.,1.3787842089\C,2.3859864946,0.,-0.0405819119\H,-0.92885 38056,0.,2.0382912888\H,1.2652335181,0.,3.2024280979\H,3.3102806616,0. ,-0.6325690194\C,3.752042586,0.,2.1313241969\C,4.9872240408,0.,1.60086 86658\H,5.1663339071,0.,0.5196128923\H,3.6421497462,0.,3.2262297938\H, 5.8793431668,0.,2.2379242817\C,-1.37061573,0.,-0.7256019275\H,-1.26072 28902,0.,-1.8205075245\C,-2.6057971848,0.,-0.1951463965\H,-2.784907051 2,0.,0.8861093771\H,-3.4979163108,0.,-0.8322020124\C,1.1477463516,0.,- 0.698496739\H,1.1161933378,0.,-1.7967058285\\Version=EM64L-G09RevA.02\ State=1-AG\HF=-382.3082666\RMSD=5.739e-09\RMSF=1.617e-05\Dipole=0.,0., 0.\Quadrupole=1.8447214,-4.0426223,2.1979009,0.,-0.0680764,0.\PG=C02H [SGH(C10H10)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 31.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:34:08 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_sp_basis_b.gjf0000664000175000017500000000234512106006200023373 0ustar noelnoel00000000000000%chk=PhCCCC_sp_basis_b.chk %mem=6GB %nproc=8 #p rb3lyp/sto-3g gfprint Notitle 0 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian09/dvb_un_sp.log0000664000175000017500000163604312106006200022437 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_un_sp.gjf Output=dvb_un_sp.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21955.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC_un.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. --------------------------------------------------- #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym --------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Oct 31 14:46:50 2009, MaxMem= 805306368 cpu: 0.5 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:46:50 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10(1+,2) Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sat Oct 31 14:46:50 2009, MaxMem= 805306368 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- FixB: optimizing general contractions. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. IA= 1 NL= 1 NS= 0. IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 1 NS= 0. IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 0. IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 0. IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 0. IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 0. IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 0. IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 1 NS= 0. IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 1 NS= 0. IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 0. IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 0. IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 0. IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 34 beta electrons nuclear repulsion energy 445.8993291313 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:46:50 2009, MaxMem= 805306368 cpu: 0.6 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs PRISM was handed 100628307 working-precision words and 442 shell-pairs IPart= 5 NShTot= 49 NBatch= 14 AvBLen= 3.5 IPart= 7 NShTot= 49 NBatch= 14 AvBLen= 3.5 IPart= 1 NShTot= 63 NBatch= 19 AvBLen= 3.3 IPart= 4 NShTot= 51 NBatch= 15 AvBLen= 3.4 IPart= 3 NShTot= 58 NBatch= 17 AvBLen= 3.4 IPart= 0 NShTot= 63 NBatch= 19 AvBLen= 3.3 IPart= 6 NShTot= 49 NBatch= 14 AvBLen= 3.5 IPart= 2 NShTot= 60 NBatch= 18 AvBLen= 3.3 *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 0.000000D+00 0.000000D+00 0.591382D-01 7 0.356474D-01 0.354146D+00 0.000000D+00 0.000000D+00 0.380199D+00 8 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00 10 -0.591382D-01 -0.380199D+00 0.000000D+00 0.000000D+00 -0.326920D+00 11 0.000000D+00 0.159334D-02 0.182678D-02 0.000000D+00 0.324825D-02 12 0.159334D-02 0.563300D-01 0.410201D-01 0.000000D+00 0.729390D-01 13 -0.182678D-02 -0.410201D-01 -0.951343D-02 0.000000D+00 -0.584754D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 0.000000D+00 15 -0.324825D-02 -0.729390D-01 -0.584754D-01 0.000000D+00 -0.806043D-01 16 0.000000D+00 0.298192D-03 0.698049D-03 0.000000D+00 0.418801D-03 17 0.298192D-03 0.216835D-01 0.304054D-01 0.000000D+00 0.182420D-01 18 -0.698049D-03 -0.304054D-01 -0.375395D-01 0.000000D+00 -0.274667D-01 19 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02 0.000000D+00 20 -0.418801D-03 -0.182420D-01 -0.274667D-01 0.000000D+00 -0.823732D-02 21 0.000000D+00 0.155148D-02 0.363817D-02 0.000000D+00 0.827468D-04 22 0.155148D-02 0.554696D-01 0.825281D-01 0.000000D+00 0.187703D-02 23 -0.363817D-02 -0.825281D-01 -0.112131D+00 0.000000D+00 -0.307292D-02 24 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 0.000000D+00 25 -0.827468D-04 -0.187703D-02 -0.307292D-02 0.000000D+00 0.229073D-01 26 0.503522D-02 0.922542D-01 -0.522605D-01 0.000000D+00 0.107835D+00 27 0.802831D-04 0.592140D-02 0.338088D-02 0.000000D+00 0.927832D-02 28 0.794271D-04 0.588177D-02 0.971447D-02 0.000000D+00 -0.139079D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.256747D-03 0.484464D-03 0.000000D+00 0.298907D-03 31 0.000000D+00 -0.484464D-03 -0.842994D-03 0.000000D+00 -0.571041D-03 32 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04 0.000000D+00 33 0.000000D+00 -0.298907D-03 -0.571041D-03 0.000000D+00 -0.269786D-03 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.701408D-05 0.174653D-04 0.000000D+00 0.640614D-05 36 0.000000D+00 -0.174653D-04 -0.413731D-04 0.000000D+00 -0.159851D-04 37 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 38 0.000000D+00 -0.640614D-05 -0.159851D-04 0.000000D+00 -0.365566D-05 39 0.000000D+00 0.231864D-04 0.525938D-04 0.000000D+00 0.761921D-05 40 0.000000D+00 0.819693D-04 0.127765D-03 0.000000D+00 0.121608D-03 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.295675D-01 -0.413425D-01 0.000000D+00 -0.268883D-01 43 0.295675D-01 0.317716D+00 -0.295145D+00 0.000000D+00 -0.191956D+00 44 0.413425D-01 0.295145D+00 -0.171918D+00 0.000000D+00 -0.227570D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00 0.000000D+00 46 0.268883D-01 0.191956D+00 -0.227570D+00 0.000000D+00 0.299781D-01 47 0.490723D-02 0.905674D-01 -0.586038D-01 0.000000D+00 -0.102323D+00 48 0.000000D+00 0.115899D-02 -0.277540D-02 0.000000D+00 -0.384653D-03 49 0.115899D-02 0.468872D-01 -0.704210D-01 0.000000D+00 -0.975991D-02 50 0.277540D-02 0.704210D-01 -0.966839D-01 0.000000D+00 -0.160447D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01 0.000000D+00 52 0.384653D-03 0.975991D-02 -0.160447D-01 0.000000D+00 0.168602D-01 53 0.733595D-03 0.245234D-01 -0.354729D-01 0.000000D+00 0.932078D-02 54 0.577498D-04 0.481999D-02 -0.779655D-02 0.000000D+00 -0.237876D-02 55 0.000000D+00 0.355361D-01 0.521568D-01 0.000000D+00 -0.274866D-01 56 0.355361D-01 0.353510D+00 0.335932D+00 0.000000D+00 -0.177036D+00 57 -0.521568D-01 -0.335932D+00 -0.211351D+00 0.000000D+00 0.219152D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 0.000000D+00 59 0.274866D-01 0.177036D+00 0.219152D+00 0.000000D+00 0.890042D-01 60 0.511469D-02 0.932965D-01 0.712044D-01 0.000000D+00 -0.978456D-01 6 7 8 9 10 6 0.100000D+01 7 0.248362D+00 0.100000D+01 8 0.000000D+00 0.000000D+00 0.100000D+01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 11 0.000000D+00 0.373151D-01 0.531139D-01 0.000000D+00 0.317340D-01 12 0.373151D-01 0.363558D+00 0.332310D+00 0.000000D+00 0.198545D+00 13 -0.531139D-01 -0.332310D+00 -0.185780D+00 0.000000D+00 -0.237774D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00 0.000000D+00 15 -0.317340D-01 -0.198545D+00 -0.237774D+00 0.000000D+00 0.701252D-01 16 0.000000D+00 0.155148D-02 0.363817D-02 0.000000D+00 0.827468D-04 17 0.155148D-02 0.554696D-01 0.825281D-01 0.000000D+00 0.187703D-02 18 -0.363817D-02 -0.825281D-01 -0.112131D+00 0.000000D+00 -0.307292D-02 19 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 0.000000D+00 20 -0.827468D-04 -0.187703D-02 -0.307292D-02 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56 0.000000D+00 0.235005D-03 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.000000D+00 -0.388734D-03 0.988155D-03 0.397926D-03 0.000000D+00 58 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.000000D+00 -0.461400D-03 -0.341644D-03 0.314748D-04 0.000000D+00 60 0.000000D+00 0.545227D-03 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.548445D-02 0.000000D+00 -0.255810D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs PRISM was handed 100633052 working-precision words and 418 shell-pairs IPart= 7 NShTot= 920 NBatch= 46 AvBLen= 20.0 IPart= 5 NShTot= 960 NBatch= 48 AvBLen= 20.0 IPart= 3 NShTot= 1080 NBatch= 54 AvBLen= 20.0 IPart= 1 NShTot= 1180 NBatch= 59 AvBLen= 20.0 IPart= 6 NShTot= 940 NBatch= 47 AvBLen= 20.0 IPart= 2 NShTot= 1100 NBatch= 55 AvBLen= 20.0 IPart= 4 NShTot= 960 NBatch= 48 AvBLen= 20.0 IPart= 0 NShTot= 1220 NBatch= 61 AvBLen= 20.0 ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 0.394717D-01 0.452662D+00 0.199557D+02 4 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 5 0.294113D-01 0.338883D+00 0.750926D-01 0.000000D+00 0.198409D+02 6 0.121037D-04 0.110712D+01 0.242418D-02 0.000000D+00 0.183764D+01 7 0.113144D+01 0.681854D+01 0.185825D+00 0.000000D+00 0.736013D+01 8 0.136781D-02 0.207770D+00 0.377245D+01 0.000000D+00 0.247953D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 0.000000D+00 10 -0.187805D+01 -0.748413D+01 -0.170590D+00 0.000000D+00 -0.653666D+01 11 0.000000D+00 0.480763D-01 0.557437D-01 0.000000D+00 0.989741D-01 12 0.492758D-01 0.107621D+01 0.782661D+00 0.000000D+00 0.140060D+01 13 -0.570579D-01 -0.793127D+00 -0.192470D+00 0.000000D+00 -0.113129D+01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00 0.000000D+00 15 -0.101506D+00 -0.140463D+01 -0.111930D+01 0.000000D+00 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51 52 53 54 55 51 -0.135294D+02 52 0.000000D+00 -0.138026D+02 53 0.000000D+00 -0.587172D+01 -0.118264D+02 54 0.000000D+00 0.350435D+01 -0.188487D+01 -0.105976D+02 55 0.000000D+00 0.280017D-04 -0.740178D-04 -0.903379D-05 -0.314102D+02 56 0.000000D+00 0.446501D-02 -0.127885D-01 -0.341579D-02 -0.766791D+01 57 0.000000D+00 -0.944986D-02 0.225793D-01 0.692981D-02 0.171634D-01 58 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.000000D+00 -0.907272D-02 -0.807043D-02 0.368876D-03 -0.105551D+00 60 0.000000D+00 0.116961D-01 -0.423604D-02 -0.388872D-02 -0.188217D+01 56 57 58 59 60 56 -0.183262D+02 57 0.202716D+00 -0.176708D+02 58 0.000000D+00 0.000000D+00 -0.167951D+02 59 -0.123077D+01 -0.397776D-01 0.000000D+00 -0.173600D+02 60 -0.780010D+01 -0.573706D-01 0.000000D+00 0.664876D+01 -0.133017D+02 SVDSVc IR=1 SVDSVc V= 2.49D+00 2.32D+00 2.27D+00 2.19D+00 2.05D+00 2.04D+00 1.91D+00 1.89D+00 1.81D+00 1.69D+00 SVDSVc V= 1.65D+00 1.52D+00 1.52D+00 1.49D+00 1.45D+00 1.42D+00 1.35D+00 1.34D+00 1.34D+00 1.25D+00 SVDSVc V= 1.22D+00 1.19D+00 1.18D+00 1.17D+00 1.09D+00 9.98D-01 9.88D-01 9.79D-01 9.68D-01 9.65D-01 SVDSVc V= 9.40D-01 9.38D-01 9.26D-01 9.26D-01 9.23D-01 8.41D-01 7.73D-01 7.59D-01 6.76D-01 5.98D-01 SVDSVc V= 4.28D-01 4.05D-01 4.04D-01 3.60D-01 3.53D-01 3.42D-01 3.21D-01 3.21D-01 3.14D-01 2.99D-01 SVDSVc V= 2.98D-01 2.91D-01 2.83D-01 2.62D-01 2.49D-01 2.24D-01 2.16D-01 1.95D-01 1.93D-01 1.81D-01 TstOVc: Largest diagonal error= 6.00D-15 IB=1 I= 20. TstOVc: Largest same sym error= 3.64D-15 IB=1 I= 14 J= 13. Orthogonalized basis functions: 1 2 3 4 5 1 0.542703D-01 -0.491847D-01 0.119152D-01 -0.190222D-01 0.698876D-01 2 0.211628D+00 -0.174435D+00 0.458504D-01 -0.599347D-01 0.192385D+00 3 0.932934D-01 0.742573D-01 -0.134274D+00 -0.730603D-01 0.274226D-04 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.565106D-01 0.183361D-01 -0.505344D-01 0.149683D+00 0.264273D-01 6 0.545309D-01 -0.285415D-01 -0.786279D-02 0.614620D-01 0.584324D-01 7 0.210546D+00 -0.980912D-01 -0.208137D-01 0.190573D+00 0.163709D+00 8 0.988184D-01 0.577121D-01 -0.935870D-01 0.133719D-01 -0.471102D-01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.573779D-01 0.541535D-01 -0.116881D-01 0.939684D-01 -0.544221D-01 11 0.544828D-01 0.146184D-01 -0.172588D-01 0.786487D-01 -0.156957D-01 12 0.210473D+00 0.511299D-01 -0.482088D-01 0.244806D+00 -0.433680D-01 13 0.401831D-02 0.812326D-01 0.313519D-01 -0.317889D-01 -0.139153D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 -0.114606D+00 0.149607D-01 0.598846D-01 0.417081D-01 -0.542636D-02 16 0.542703D-01 0.491847D-01 0.119152D-01 0.190222D-01 -0.698876D-01 17 0.211628D+00 0.174435D+00 0.458504D-01 0.599347D-01 -0.192385D+00 18 -0.932934D-01 0.742573D-01 0.134274D+00 -0.730603D-01 0.274226D-04 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.565106D-01 0.183361D-01 0.505344D-01 0.149683D+00 0.264273D-01 21 0.545309D-01 0.285415D-01 -0.786279D-02 -0.614620D-01 -0.584324D-01 22 0.210546D+00 0.980912D-01 -0.208137D-01 -0.190573D+00 -0.163709D+00 23 -0.988184D-01 0.577121D-01 0.935870D-01 0.133719D-01 -0.471102D-01 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.573779D-01 0.541535D-01 0.116881D-01 0.939684D-01 -0.544221D-01 26 0.741289D-01 -0.808681D-01 0.364409D-01 0.143950D+00 0.106700D+00 27 0.730566D-01 0.417428D-01 0.508522D-02 0.180633D+00 -0.277396D-01 28 0.741289D-01 0.808681D-01 0.364409D-01 -0.143950D+00 -0.106700D+00 29 0.152468D-01 0.672684D-01 0.717978D-01 0.145611D-01 0.161937D-01 30 0.662662D-01 0.232259D+00 0.234589D+00 0.453096D-01 0.429471D-01 31 -0.320608D-01 0.145700D-01 0.684109D-01 -0.732037D-01 0.185437D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 -0.249169D-01 -0.459638D-01 -0.302497D-01 0.622083D-01 0.567919D-01 34 0.781329D-02 0.553608D-01 0.710858D-01 -0.178388D-01 0.753084D-01 35 0.319426D-01 0.190581D+00 0.233210D+00 -0.492645D-01 0.204009D+00 36 -0.202294D-01 -0.744462D-01 -0.712759D-01 -0.326957D-02 0.320252D-01 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 -0.722967D-02 0.682216D-02 0.217549D-01 0.343346D-01 0.670426D-01 39 0.248745D-01 0.112904D+00 0.130450D+00 -0.580617D-01 0.922860D-01 40 0.329950D-01 0.122053D+00 0.126642D+00 0.744985D-01 0.424666D-01 41 0.100472D-01 0.921489D-01 0.125340D+00 -0.211131D-01 0.169715D+00 42 0.152468D-01 -0.672684D-01 0.717978D-01 -0.145611D-01 -0.161937D-01 43 0.662662D-01 -0.232259D+00 0.234589D+00 -0.453096D-01 -0.429471D-01 44 0.320608D-01 0.145700D-01 -0.684109D-01 -0.732037D-01 0.185437D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.249169D-01 -0.459638D-01 0.302497D-01 0.622083D-01 0.567919D-01 47 0.329950D-01 -0.122053D+00 0.126642D+00 -0.744985D-01 -0.424666D-01 48 0.781329D-02 -0.553608D-01 0.710858D-01 0.178388D-01 -0.753084D-01 49 0.319426D-01 -0.190581D+00 0.233210D+00 0.492645D-01 -0.204009D+00 50 0.202294D-01 -0.744462D-01 0.712759D-01 -0.326957D-02 0.320252D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.722967D-02 0.682216D-02 -0.217549D-01 0.343346D-01 0.670426D-01 53 0.248745D-01 -0.112904D+00 0.130450D+00 0.580617D-01 -0.922860D-01 54 0.100472D-01 -0.921489D-01 0.125340D+00 0.211131D-01 -0.169715D+00 55 0.544828D-01 -0.146184D-01 -0.172588D-01 -0.786487D-01 0.156957D-01 56 0.210473D+00 -0.511299D-01 -0.482088D-01 -0.244806D+00 0.433680D-01 57 -0.401831D-02 0.812326D-01 -0.313519D-01 -0.317889D-01 -0.139153D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.114606D+00 0.149607D-01 -0.598846D-01 0.417081D-01 -0.542636D-02 60 0.730566D-01 -0.417428D-01 0.508522D-02 -0.180633D+00 0.277396D-01 6 7 8 9 10 1 -0.221035D-01 -0.727068D-01 0.638217D-02 0.193541D-01 -0.318133D-01 2 -0.608970D-01 -0.161465D+00 0.269624D-01 0.389750D-01 -0.536502D-01 3 -0.370610D-01 0.895483D-01 -0.173714D+00 0.294435D-01 -0.330810D-01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.214141D+00 -0.407053D-01 -0.323124D-01 0.837567D-01 0.118330D+00 6 0.551324D-01 0.179465D-01 0.410776D-01 -0.129964D-01 0.589276D-01 7 0.133880D+00 0.425182D-01 0.105875D+00 -0.318790D-01 0.104178D+00 8 -0.643783D-01 0.537373D-01 -0.188643D+00 -0.927611D-01 -0.170472D-01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.178666D-01 0.233321D+00 0.108505D+00 -0.130978D+00 0.187137D-01 11 -0.400916D-01 0.633126D-01 0.381483D-02 -0.559127D-01 -0.397135D-01 12 -0.103009D+00 0.144853D+00 0.231533D-01 -0.124687D+00 -0.758247D-01 13 -0.143436D+00 -0.152007D+00 -0.682840D-01 0.840956D-01 -0.132854D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 -0.975428D-01 0.125415D+00 0.165661D+00 0.288490D-02 -0.873211D-01 16 -0.221035D-01 -0.727068D-01 0.638217D-02 -0.193541D-01 -0.318133D-01 17 -0.608970D-01 -0.161465D+00 0.269624D-01 -0.389750D-01 -0.536502D-01 18 0.370610D-01 -0.895483D-01 0.173714D+00 0.294435D-01 0.330810D-01 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.214141D+00 0.407053D-01 0.323124D-01 0.837567D-01 -0.118330D+00 21 0.551324D-01 0.179465D-01 0.410776D-01 0.129964D-01 0.589276D-01 22 0.133880D+00 0.425182D-01 0.105875D+00 0.318790D-01 0.104178D+00 23 0.643783D-01 -0.537373D-01 0.188643D+00 -0.927611D-01 0.170472D-01 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.178666D-01 -0.233321D+00 -0.108505D+00 -0.130978D+00 -0.187137D-01 26 0.121101D+00 0.715917D-01 0.200939D+00 0.409409D-02 0.678034D-01 27 -0.125955D+00 0.173433D+00 0.116399D+00 -0.733561D-01 -0.998869D-01 28 0.121101D+00 0.715917D-01 0.200939D+00 -0.409409D-02 0.678034D-01 29 -0.390114D-01 -0.232067D-01 0.120984D-01 0.684646D-01 0.602673D-01 30 -0.104437D+00 -0.577304D-01 0.227445D-01 0.144779D+00 0.106342D+00 31 0.121988D+00 0.111042D+00 -0.128792D+00 -0.284282D-01 0.915172D-01 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 -0.118922D+00 0.102688D+00 -0.844583D-01 0.201654D+00 0.169248D+00 34 0.372786D-01 0.360341D-01 -0.534468D-01 -0.458996D-01 -0.435608D-01 35 0.924880D-01 0.845575D-01 -0.125243D+00 -0.975932D-01 -0.883650D-01 36 0.285914D-01 0.899107D-01 -0.882271D-01 -0.784398D-01 -0.123720D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 -0.751864D-01 0.566032D-01 -0.940779D-01 0.189713D+00 0.240549D+00 39 0.114334D+00 0.386120D-01 -0.262894D-01 -0.192572D+00 -0.225673D+00 40 -0.151111D+00 0.203219D-01 -0.187016D-01 0.220461D+00 0.166971D+00 41 0.465111D-01 0.118584D+00 -0.159782D+00 -0.327715D-01 -0.298884D-01 42 -0.390114D-01 -0.232067D-01 0.120984D-01 -0.684646D-01 0.602673D-01 43 -0.104437D+00 -0.577304D-01 0.227445D-01 -0.144779D+00 0.106342D+00 44 -0.121988D+00 -0.111042D+00 0.128792D+00 -0.284282D-01 -0.915172D-01 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.118922D+00 -0.102688D+00 0.844583D-01 0.201654D+00 -0.169248D+00 47 -0.151111D+00 0.203219D-01 -0.187016D-01 -0.220461D+00 0.166971D+00 48 0.372786D-01 0.360341D-01 -0.534468D-01 0.458996D-01 -0.435608D-01 49 0.924880D-01 0.845575D-01 -0.125243D+00 0.975932D-01 -0.883650D-01 50 -0.285914D-01 -0.899107D-01 0.882271D-01 -0.784398D-01 0.123720D+00 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.751864D-01 -0.566032D-01 0.940779D-01 0.189713D+00 -0.240549D+00 53 0.114334D+00 0.386120D-01 -0.262894D-01 0.192572D+00 -0.225673D+00 54 0.465111D-01 0.118584D+00 -0.159782D+00 0.327715D-01 -0.298884D-01 55 -0.400916D-01 0.633126D-01 0.381483D-02 0.559127D-01 -0.397135D-01 56 -0.103009D+00 0.144853D+00 0.231533D-01 0.124687D+00 -0.758247D-01 57 0.143436D+00 0.152007D+00 0.682840D-01 0.840956D-01 0.132854D+00 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.975428D-01 -0.125415D+00 -0.165661D+00 0.288490D-02 0.873211D-01 60 -0.125955D+00 0.173433D+00 0.116399D+00 0.733561D-01 -0.998869D-01 11 12 13 14 15 1 -0.216520D-01 0.329493D-01 0.000000D+00 0.539232D-01 -0.132351D+00 2 -0.385609D-01 0.525588D-01 0.000000D+00 0.737772D-01 -0.171041D+00 3 -0.211398D+00 0.392710D-01 0.000000D+00 -0.273260D-01 -0.604729D-01 4 0.000000D+00 0.000000D+00 0.333592D+00 0.000000D+00 0.000000D+00 5 0.125976D-01 0.288058D+00 0.000000D+00 0.102260D-01 0.649268D-02 6 -0.598845D-01 0.551189D-01 0.000000D+00 0.382022D-01 0.560740D-01 7 -0.107328D+00 0.820456D-01 0.000000D+00 0.620277D-01 0.734644D-01 8 -0.306356D-01 -0.460117D-01 0.000000D+00 -0.178217D+00 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-0.330083D-01 -0.196237D+00 0.207820D+00 -0.593642D-01 40 -0.347922D-01 -0.982554D-01 0.222617D+00 -0.213834D+00 0.430866D-01 41 0.143876D+00 -0.110571D-01 -0.213403D+00 0.201336D+00 -0.259636D-01 42 -0.908621D-02 -0.471691D-01 -0.167852D+00 -0.170364D+00 -0.484621D-01 43 0.747613D-01 0.236027D+00 0.930605D+00 0.938038D+00 0.248255D+00 44 -0.364902D+00 0.112921D+00 -0.450026D+00 -0.407385D+00 0.206317D-02 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 -0.814458D-01 -0.295566D-01 0.154486D+00 0.181938D+00 0.774841D-01 47 -0.347922D-01 -0.982554D-01 -0.222617D+00 -0.213834D+00 -0.430866D-01 48 0.685322D-01 0.626777D-02 0.168028D+00 0.163410D+00 0.297936D-01 49 -0.362845D+00 -0.147268D-01 -0.934179D+00 -0.912598D+00 -0.167351D+00 50 -0.107124D+00 -0.542146D-01 -0.430855D+00 -0.421942D+00 -0.827052D-01 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.138852D+00 0.103530D-01 0.171415D+00 0.151217D+00 0.241199D-02 53 0.335597D-01 -0.330083D-01 0.196237D+00 0.207820D+00 0.593642D-01 54 0.143876D+00 -0.110571D-01 0.213403D+00 0.201336D+00 0.259636D-01 55 0.364845D-01 -0.204681D+00 0.454383D-01 0.101993D-01 -0.154100D+00 56 -0.186577D+00 0.104321D+01 -0.263605D+00 -0.630314D-01 0.850446D+00 57 0.430898D+00 0.102318D+00 -0.539151D-01 -0.107843D+00 0.108837D-01 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 -0.155547D-01 0.154814D+00 -0.911111D-01 -0.384110D-01 0.343816D+00 60 0.628953D-01 -0.322019D+00 0.632562D-01 0.204570D-01 -0.125155D+00 NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. StAtR1: I= 1 I1= 1 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 2 I1= 2 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 3 I1= 3 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 4 I1= 4 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 5 I1= 5 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 6 I1= 6 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 7 I1= 7 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 8 I1= 8 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 9 I1= 9 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 10 I1= 10 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 11 I1= 11 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 12 I1= 12 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 13 I1= 13 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 14 I1= 14 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 15 I1= 15 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 16 I1= 16 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 17 I1= 17 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 18 I1= 18 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 19 I1= 19 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 20 I1= 20 IA= 1 C= 1.0 OKShel=T S 1 I= 1 IA= 6 I1= 1 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 2 IA= 6 I1= 2 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 3 IA= 6 I1= 3 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 4 IA= 6 I1= 4 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 5 IA= 6 I1= 5 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 6 IA= 1 I1= 6 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 7 IA= 1 I1= 7 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 8 IA= 1 I1= 8 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 9 IA= 6 I1= 9 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 10 IA= 6 I1= 10 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 11 IA= 1 I1= 11 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 12 IA= 1 I1= 12 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 13 IA= 1 I1= 13 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 14 IA= 6 I1= 14 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 15 IA= 1 I1= 15 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 16 IA= 6 I1= 16 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 17 IA= 1 I1= 17 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 18 IA= 1 I1= 18 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 19 IA= 6 I1= 19 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 20 IA= 1 I1= 20 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 20 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 1260 (NRdTot) IGWInf( 8) = 160388 (NGWTot) IGWInf( 9) = 160388 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 59 IGWInf(19) = 59 IGWInf(20) = 59 IGWInf(21) = 59 IGWInf(22) = 59 IGWInf(23) = 20 IGWInf(24) = 20 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 62 124 186 248 2 1 2 3 4 5 3 0 7900 15800 23700 31600 4 62 62 62 62 62 6 7 8 9 10 1 310 373 436 499 562 2 6 7 8 9 10 3 39500 47522 55544 63566 71466 4 63 63 63 63 63 11 12 13 14 15 1 625 689 753 817 880 2 11 12 13 14 15 3 79512 87680 95848 104016 111916 4 64 64 64 63 64 16 17 18 19 20 1 944 1007 1071 1135 1197 2 16 17 18 19 20 3 120084 128130 136298 144466 152366 4 63 64 64 62 63 Leave Link 302 at Sat Oct 31 14:46:51 2009, MaxMem= 805306368 cpu: 2.2 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 2 3 4 5 1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02 3 0.000000D+00 0.000000D+00 0.161841D-02 0.570793D-03 0.321923D-02 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.565398D-01 0.287775D-02 0.342452D-03 0.732185D-04 6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03 8 0.000000D+00 0.000000D+00 0.508217D-01 0.321923D-02 0.734892D-03 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.565398D-01 0.000000D+00 0.303644D-01 0.732185D-04 -0.407476D-03 11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02 13 -0.161841D-02 -0.508217D-01 0.000000D+00 0.498628D-01 0.183461D-02 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 -0.287775D-02 -0.303644D-01 0.000000D+00 -0.262777D-01 -0.303873D-02 16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01 18 -0.570793D-03 -0.321923D-02 -0.498628D-01 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.342452D-03 -0.732185D-04 0.262777D-01 0.000000D+00 -0.565398D-01 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00 23 -0.321923D-02 -0.734892D-03 -0.183461D-02 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.732185D-04 0.407476D-03 0.303873D-02 0.565398D-01 0.000000D+00 26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05 27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04 28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03 31 0.000000D+00 -0.563123D-05 -0.263601D-02 -0.394603D-01 -0.108768D-02 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 -0.132166D-05 -0.160792D-03 -0.256642D-01 -0.193866D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04 36 0.000000D+00 0.000000D+00 -0.691042D-05 -0.242257D-02 -0.221968D-03 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 -0.335754D-03 -0.156158D-03 39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03 40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05 44 0.394603D-01 0.108768D-02 0.315575D-05 0.000000D+00 0.563123D-05 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.256642D-01 0.193866D-02 0.379443D-05 0.000000D+00 0.132166D-05 47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00 50 0.242257D-02 0.221968D-03 0.000000D+00 0.000000D+00 0.000000D+00 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.335754D-03 0.156158D-03 0.000000D+00 0.000000D+00 0.000000D+00 53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00 54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01 57 -0.498628D-01 -0.183461D-02 -0.171634D-04 0.161841D-02 0.508217D-01 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.262777D-01 0.303873D-02 0.879668D-03 0.287775D-02 0.303644D-01 60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02 6 7 8 9 10 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00 3 -0.348124D-02 0.152340D-04 0.434411D-04 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.718325D-02 0.418076D-04 -0.621932D-05 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00 8 -0.110222D+00 0.458463D-02 0.290106D-05 0.563123D-05 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.630343D-01 0.706094D-02 -0.162265D-05 0.132166D-05 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05 13 -0.848156D-02 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0.418796D-05 28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03 29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01 31 0.000000D+00 -0.121371D-02 -0.971176D-04 0.000000D+00 0.639566D-01 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.452057D-03 -0.892967D-03 0.000000D+00 -0.237438D-01 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00 36 0.000000D+00 -0.133843D-05 -0.515213D-03 -0.639566D-01 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 -0.763072D-03 0.237438D-01 0.000000D+00 39 0.000000D+00 0.000000D+00 0.470273D-02 0.522728D-02 0.588881D-01 40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02 41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01 42 0.000000D+00 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0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03 44 -0.639566D-01 -0.627617D-02 -0.935254D-02 0.263601D-02 0.121371D-02 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.237438D-01 0.646719D-02 -0.940541D-03 0.160792D-03 -0.452057D-03 47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02 48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00 50 0.000000D+00 -0.271158D-01 -0.998507D-01 0.691042D-05 0.133843D-05 51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.124577D+00 -0.791528D-01 0.000000D+00 0.000000D+00 53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00 54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01 57 -0.691042D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.271451D-02 58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.126612D+00 60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00 Leave Link 303 at Sat Oct 31 14:46:51 2009, MaxMem= 805306368 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -381.961271099093 Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Leave Link 401 at Sat Oct 31 14:46:51 2009, MaxMem= 805306368 cpu: 2.5 (Enter /ichec/packages/gaussian/09a02/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 169288 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4430887. IEnd= 199114 IEndB= 199114 NGot= 805306368 MDV= 801776797 LenX= 801776797 LenY= 801772756 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.050054243132 DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.050054243132 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 9.49D-02 BMatP= 9.49D-02 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 GapD= 0.083 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.61D-03 MaxDP=9.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -382.060525469877 Delta-E= -0.010471226745 Rises=F Damp=T DIIS: error= 7.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.060525469877 IErMin= 2 ErrMin= 7.82D-03 ErrMax= 7.82D-03 EMaxC= 1.00D-01 BMatC= 3.03D-02 BMatP= 9.49D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.82D-02 Coeff-Com: -0.960D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.885D+00 0.188D+01 Gap= 0.201 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.47D-03 MaxDP=3.19D-02 DE=-1.05D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -382.078395543319 Delta-E= -0.017870073443 Rises=F Damp=F DIIS: error= 8.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.078395543319 IErMin= 2 ErrMin= 7.82D-03 ErrMax= 8.17D-03 EMaxC= 1.00D-01 BMatC= 6.93D-03 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.17D-02 Coeff-Com: -0.550D+00 0.961D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.883D+00 0.622D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=3.11D-02 DE=-1.79D-02 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: E= -382.080786714868 Delta-E= -0.002391171549 Rises=F Damp=F DIIS: error= 3.81D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.080786714868 IErMin= 4 ErrMin= 3.81D-03 ErrMax= 3.81D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.93D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.81D-02 Coeff-Com: -0.999D-01 0.165D+00 0.300D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.620D-01 0.938D+00 Coeff: -0.961D-01 0.159D+00 0.291D+00 0.647D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.97D-04 MaxDP=1.69D-02 DE=-2.39D-03 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: E= -382.081224140617 Delta-E= -0.000437425749 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.081224140617 IErMin= 5 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.297D-01-0.562D-01 0.599D-01 0.343D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.293D-01-0.554D-01 0.590D-01 0.338D+00 0.629D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=5.94D-03 DE=-4.37D-04 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: E= -382.081327971086 Delta-E= -0.000103830469 Rises=F Damp=F DIIS: error= 6.28D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.081327971086 IErMin= 6 ErrMin= 6.28D-04 ErrMax= 6.28D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: 0.161D-01-0.258D-01-0.110D+00-0.264D+00-0.209D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.159D-01-0.257D-01-0.109D+00-0.263D+00-0.208D+00 0.159D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=8.01D-03 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 7 Pass 0 IDiag 1: E= -382.081384418113 Delta-E= -0.000056447027 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.081384418113 IErMin= 7 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.233D-02-0.178D-02-0.857D-01-0.252D+00-0.306D+00 0.106D+01 Coeff-Com: 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.232D-02-0.178D-02-0.855D-01-0.252D+00-0.306D+00 0.105D+01 Coeff: 0.590D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.75D-03 DE=-5.64D-05 OVMax= 0.00D+00 Cycle 8 Pass 0 IDiag 1: E= -382.081393843831 Delta-E= -0.000009425718 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.081393843831 IErMin= 8 ErrMin= 5.39D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.274D-02-0.270D-02-0.108D-01-0.349D-01 0.355D-01 Coeff-Com: 0.719D-01 0.940D+00 Coeff: -0.152D-02 0.274D-02-0.270D-02-0.108D-01-0.349D-01 0.355D-01 Coeff: 0.719D-01 0.940D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.35D-04 DE=-9.43D-06 OVMax= 0.00D+00 Cycle 9 Pass 0 IDiag 1: E= -382.081394069588 Delta-E= -0.000000225757 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -382.081394069588 IErMin= 9 ErrMin= 4.21D-05 ErrMax= 4.21D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.179D-02 0.179D-01 0.516D-01 0.479D-01-0.216D+00 Coeff-Com: -0.101D+00 0.572D+00 0.628D+00 Coeff: -0.129D-02 0.179D-02 0.179D-01 0.516D-01 0.479D-01-0.216D+00 Coeff: -0.101D+00 0.572D+00 0.628D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.57D-04 DE=-2.26D-07 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -382.081395186795 Delta-E= -0.000001117206 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.081395186795 IErMin= 1 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.57D-04 DE=-1.12D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -382.081395195274 Delta-E= -0.000000008480 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.081395195274 IErMin= 1 ErrMin= 9.11D-06 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D+00 0.560D+00 Coeff: 0.440D+00 0.560D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=3.41D-05 DE=-8.48D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -382.081395200795 Delta-E= -0.000000005521 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.081395200795 IErMin= 3 ErrMin= 4.33D-06 ErrMax= 4.33D-06 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-01 0.269D+00 0.815D+00 Coeff: -0.835D-01 0.269D+00 0.815D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.83D-05 DE=-5.52D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -382.081395202958 Delta-E= -0.000000002163 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.081395202958 IErMin= 4 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 7.78D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.726D-01 0.439D+00 0.600D+00 Coeff: -0.112D+00 0.726D-01 0.439D+00 0.600D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=1.13D-05 DE=-2.16D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -382.081395203581 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.081395203581 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 7.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.128D+00-0.274D+00 0.148D+00 0.125D+01 Coeff: 0.161D-02-0.128D+00-0.274D+00 0.148D+00 0.125D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.53D-07 MaxDP=1.97D-05 DE=-6.23D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -382.081395204035 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.081395204035 IErMin= 6 ErrMin= 6.16D-07 ErrMax= 6.16D-07 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01-0.609D-01-0.142D+00-0.672D-01 0.435D+00 0.819D+00 Coeff: 0.163D-01-0.609D-01-0.142D+00-0.672D-01 0.435D+00 0.819D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=6.69D-06 DE=-4.55D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -382.081395204100 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.081395204100 IErMin= 7 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-02 0.203D-01 0.693D-01-0.900D-01-0.320D+00 0.323D+00 Coeff-Com: 0.992D+00 Coeff: 0.481D-02 0.203D-01 0.693D-01-0.900D-01-0.320D+00 0.323D+00 Coeff: 0.992D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.28D-06 DE=-6.45D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -382.081395204121 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.081395204121 IErMin= 8 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.167D-01 0.595D-01-0.653D-02-0.194D+00-0.103D+00 Coeff-Com: 0.226D+00 0.100D+01 Coeff: -0.262D-02 0.167D-01 0.595D-01-0.653D-02-0.194D+00-0.103D+00 Coeff: 0.226D+00 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=1.84D-06 DE=-2.07D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -382.081395204123 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -382.081395204123 IErMin= 9 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 9.25D-14 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-03 0.235D-02 0.107D-01 0.368D-02-0.313D-01-0.371D-01 Coeff-Com: -0.858D-02 0.237D+00 0.825D+00 Coeff: -0.978D-03 0.235D-02 0.107D-01 0.368D-02-0.313D-01-0.371D-01 Coeff: -0.858D-02 0.237D+00 0.825D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.99D-07 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -382.081395204124 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -382.081395204124 IErMin=10 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 9.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04-0.872D-03-0.196D-02 0.239D-02 0.958D-02-0.178D-03 Coeff-Com: -0.297D-01-0.974D-02 0.296D+00 0.734D+00 Coeff: -0.125D-04-0.872D-03-0.196D-02 0.239D-02 0.958D-02-0.178D-03 Coeff: -0.297D-01-0.974D-02 0.296D+00 0.734D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=1.14D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(UB3LYP) = -382.081395204 A.U. after 19 cycles Convg = 0.4177D-08 -V/T = 2.0192 = 0.0000 = 0.0000 = 0.5000 = 0.7778 S= 0.5138 = 0.000000000000E+00 KE= 3.748927210856D+02 PE=-1.761452613971D+03 EE= 5.585791685500D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7778, after 0.7504 Leave Link 502 at Sat Oct 31 14:46:58 2009, MaxMem= 805306368 cpu: 47.6 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.25357 -10.25352 -10.21929 -10.21926 -10.21792 Alpha occ. eigenvalues -- -10.21783 -10.21773 -10.21772 -10.21539 -10.21539 Alpha occ. eigenvalues -- -1.02076 -0.96193 -0.92166 -0.89904 -0.87687 Alpha occ. eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70379 -0.65031 Alpha occ. eigenvalues -- -0.63512 -0.60374 -0.59603 -0.58792 -0.56838 Alpha occ. eigenvalues -- -0.55243 -0.53736 -0.53364 -0.50120 -0.49297 Alpha occ. eigenvalues -- -0.48269 -0.47367 -0.41797 -0.39420 -0.36976 Alpha virt. eigenvalues -- -0.17750 -0.11127 -0.09444 -0.02960 0.06021 Alpha virt. eigenvalues -- 0.13951 0.14907 0.17925 0.19661 0.21544 Alpha virt. eigenvalues -- 0.22103 0.23990 0.24156 0.26213 0.28528 Alpha virt. eigenvalues -- 0.32050 0.34376 0.37961 0.39897 0.42557 Alpha virt. eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203 Beta occ. eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21895 -10.21858 Beta occ. eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092 Beta occ. eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467 Beta occ. eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70067 -0.64811 Beta occ. eigenvalues -- -0.63305 -0.60100 -0.59324 -0.58502 -0.56766 Beta occ. eigenvalues -- -0.54949 -0.53541 -0.51737 -0.49958 -0.49147 Beta occ. eigenvalues -- -0.48111 -0.45085 -0.39102 -0.38882 Beta virt. eigenvalues -- -0.30053 -0.14705 -0.10316 -0.07372 -0.00823 Beta virt. eigenvalues -- 0.07639 0.14194 0.15096 0.18111 0.19812 Beta virt. eigenvalues -- 0.22106 0.22638 0.24293 0.24658 0.26928 Beta virt. eigenvalues -- 0.29046 0.32423 0.34723 0.38109 0.40111 Beta virt. eigenvalues -- 0.42990 0.44071 0.48146 0.51139 0.57192 Beta virt. eigenvalues -- 0.58519 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.25357 -10.25352 -10.21929 -10.21926 -10.21792 1 1 C 1S 0.70027 0.70029 0.00994 0.00594 -0.00534 2 2S 0.03128 0.03108 -0.00766 -0.00397 0.00440 3 2PX 0.00094 0.00071 -0.00111 0.00106 0.00399 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00043 0.00029 -0.00384 -0.00481 -0.00279 6 2 C 1S -0.00729 -0.00764 0.68021 0.67341 0.16690 7 2S -0.00711 -0.00649 0.03178 0.03145 0.00083 8 2PX -0.00022 0.00008 0.00199 0.00185 -0.00349 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00443 0.00441 0.00001 0.00029 -0.00222 11 3 C 1S 0.00702 -0.00744 -0.16601 -0.19183 0.67969 12 2S 0.00712 -0.00653 -0.01394 -0.01468 0.02851 13 2PX 0.00382 -0.00396 0.00364 0.00364 0.00084 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00228 0.00203 0.00260 0.00252 -0.00062 16 4 C 1S -0.70027 0.70029 -0.00994 0.00594 0.00534 17 2S -0.03128 0.03108 0.00766 -0.00397 -0.00440 18 2PX 0.00094 -0.00071 -0.00111 -0.00106 0.00399 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00043 -0.00029 -0.00384 0.00481 -0.00279 21 5 C 1S 0.00729 -0.00764 -0.68021 0.67341 -0.16690 22 2S 0.00711 -0.00649 -0.03178 0.03145 -0.00083 23 2PX -0.00022 -0.00008 0.00199 -0.00185 -0.00349 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00443 -0.00441 0.00001 -0.00029 -0.00222 26 6 H 1S 0.00022 0.00011 -0.00614 -0.00614 -0.00132 27 7 H 1S -0.00022 0.00011 0.00166 0.00178 -0.00601 28 8 H 1S -0.00022 0.00011 0.00614 -0.00614 0.00132 29 9 C 1S 0.00889 -0.00899 0.00209 -0.00463 -0.03299 30 2S 0.00588 -0.00594 -0.00015 -0.00013 -0.00133 31 2PX -0.00338 0.00341 0.00002 0.00009 -0.00009 32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PZ -0.00229 0.00231 0.00008 -0.00009 0.00001 34 10 C 1S -0.00004 0.00004 0.00294 -0.00213 0.00210 35 2S -0.00027 0.00027 0.00020 -0.00013 0.00040 36 2PX 0.00015 -0.00015 -0.00004 0.00001 -0.00018 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ 0.00015 -0.00015 -0.00007 0.00006 0.00007 39 11 H 1S 0.00014 -0.00013 -0.00019 0.00018 -0.00005 40 12 H 1S -0.00015 0.00016 0.00002 -0.00001 0.00025 41 13 H 1S 0.00002 -0.00002 0.00000 0.00000 -0.00002 42 14 C 1S -0.00889 -0.00899 -0.00209 -0.00463 0.03299 43 2S -0.00588 -0.00594 0.00015 -0.00013 0.00133 44 2PX -0.00338 -0.00341 0.00002 -0.00009 -0.00009 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ -0.00229 -0.00231 0.00008 0.00009 0.00001 47 15 H 1S 0.00015 0.00016 -0.00002 -0.00001 -0.00025 48 16 C 1S 0.00004 0.00004 -0.00294 -0.00213 -0.00210 49 2S 0.00027 0.00027 -0.00020 -0.00013 -0.00040 50 2PX 0.00015 0.00015 -0.00004 -0.00001 -0.00018 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00015 0.00015 -0.00007 -0.00006 0.00007 53 17 H 1S -0.00014 -0.00013 0.00019 0.00018 0.00005 54 18 H 1S -0.00002 -0.00002 0.00000 0.00000 0.00002 55 19 C 1S -0.00702 -0.00744 0.16601 -0.19183 -0.67969 56 2S -0.00712 -0.00653 0.01394 -0.01468 -0.02851 57 2PX 0.00382 0.00396 0.00364 -0.00364 0.00084 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00228 -0.00203 0.00260 -0.00252 -0.00062 60 20 H 1S 0.00022 0.00011 -0.00166 0.00178 0.00601 6 7 8 9 10 O O O O O Eigenvalues -- -10.21783 -10.21773 -10.21772 -10.21539 -10.21539 1 1 C 1S 0.00699 -0.01020 0.01277 0.00086 0.00091 2 2S -0.00532 0.00531 -0.00702 -0.00025 -0.00027 3 2PX -0.00463 -0.00335 0.00222 0.00020 0.00019 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00010 -0.00222 0.00218 0.00015 0.00015 6 2 C 1S 0.18243 0.00621 0.06227 0.00286 0.00382 7 2S 0.00208 -0.00021 0.00097 0.00010 0.00007 8 2PX -0.00330 -0.00011 -0.00119 0.00010 0.00006 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00209 -0.00010 -0.00063 0.00005 0.00003 11 3 C 1S 0.64251 0.03246 0.20254 -0.00144 0.00415 12 2S 0.02659 0.00148 0.00836 -0.00008 0.00007 13 2PX 0.00089 0.00005 0.00034 0.00009 -0.00001 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00019 -0.00001 0.00009 0.00003 0.00002 16 4 C 1S 0.00699 0.01020 0.01277 -0.00086 0.00091 17 2S -0.00532 -0.00531 -0.00702 0.00025 -0.00027 18 2PX 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-0.18389 -0.06623 0.04451 -0.47051 47 15 H 1S -0.34086 -0.13154 0.07619 0.21356 -0.39982 48 16 C 1S 0.02786 0.00452 -0.04201 -0.00114 0.02130 49 2S -0.17578 -0.01724 0.29036 0.00438 -0.15009 50 2PX -0.06230 0.43757 0.26945 0.18556 0.01717 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.31923 0.13945 0.03554 -0.14419 0.60718 53 17 H 1S -0.18044 -0.01003 -0.15854 0.17896 -0.38909 54 18 H 1S 0.22673 0.37735 0.06908 0.03421 0.36967 55 19 C 1S -0.00210 0.09562 -0.01296 -0.04872 -0.00115 56 2S 0.00993 -0.64253 0.07721 0.33066 0.01776 57 2PX 0.26741 0.11777 0.04511 0.74137 0.10902 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.37352 0.10866 -0.55998 0.04950 -0.22302 60 20 H 1S -0.30807 0.35668 -0.49864 -0.12251 -0.14126 56 57 58 59 60 V V V V V Eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203 1 1 C 1S -0.01488 -0.01846 0.02041 0.00549 0.04036 2 2S 0.09188 0.11861 -0.14481 -0.03614 -0.30538 3 2PX -0.21494 -0.39911 -0.29322 -0.29737 -0.53642 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.21231 -0.03752 0.35846 0.62496 -0.39258 6 2 C 1S 0.03441 -0.01342 0.02053 0.00381 -0.05272 7 2S -0.23707 0.09867 -0.15292 -0.02637 0.38748 8 2PX -0.27277 0.40912 0.18854 0.22979 0.54705 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.25964 0.11726 0.10805 0.56178 -0.32235 11 3 C 1S -0.02567 0.01888 0.04507 -0.00443 0.04675 12 2S 0.18220 -0.13504 -0.32637 0.03124 -0.34138 13 2PX -0.30806 0.37165 -0.19046 0.59441 0.01864 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.37112 0.02384 0.14040 -0.02078 0.61607 16 4 C 1S -0.01488 -0.01846 -0.02041 0.00549 -0.04036 17 2S 0.09188 0.11861 0.14481 -0.03614 0.30538 18 2PX 0.21494 0.39911 -0.29322 0.29737 -0.53642 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.21231 0.03752 0.35846 -0.62496 -0.39258 21 5 C 1S 0.03441 -0.01342 -0.02053 0.00381 0.05272 22 2S -0.23707 0.09867 0.15292 -0.02637 -0.38748 23 2PX 0.27277 -0.40912 0.18854 -0.22979 0.54705 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.25964 -0.11726 0.10805 -0.56178 -0.32235 26 6 H 1S 0.02540 0.20970 0.11553 -0.04881 0.29608 27 7 H 1S 0.21550 0.05436 0.01349 0.01136 -0.29064 28 8 H 1S 0.02540 0.20970 -0.11553 -0.04881 -0.29608 29 9 C 1S 0.03441 -0.04088 -0.05856 0.02500 -0.01091 30 2S -0.24600 0.32019 0.44659 -0.20165 0.06394 31 2PX -0.10611 0.64614 0.65080 -0.45253 -0.34334 32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PZ 0.56569 0.18779 -0.41360 0.28656 -0.15517 34 10 C 1S -0.02938 0.04445 0.06762 -0.03921 -0.01043 35 2S 0.21997 -0.33671 -0.51613 0.31021 0.08913 36 2PX -0.46295 0.36452 0.65476 -0.39090 -0.09318 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ -0.33149 -0.50690 -0.15271 0.11682 0.22086 39 11 H 1S -0.26861 -0.30772 -0.00939 0.03871 0.15298 40 12 H 1S -0.34237 -0.18336 0.19905 -0.17220 0.05446 41 13 H 1S 0.35453 0.14851 -0.11668 0.05631 -0.07166 42 14 C 1S 0.03441 -0.04088 0.05856 0.02500 0.01091 43 2S -0.24600 0.32019 -0.44659 -0.20165 -0.06394 44 2PX 0.10611 -0.64614 0.65080 0.45253 -0.34334 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ -0.56569 -0.18779 -0.41360 -0.28656 -0.15517 47 15 H 1S -0.34237 -0.18336 -0.19905 -0.17220 -0.05446 48 16 C 1S -0.02938 0.04445 -0.06762 -0.03921 0.01043 49 2S 0.21997 -0.33671 0.51613 0.31021 -0.08913 50 2PX 0.46295 -0.36452 0.65476 0.39090 -0.09318 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.33149 0.50690 -0.15271 -0.11682 0.22086 53 17 H 1S -0.26861 -0.30772 0.00939 0.03871 -0.15298 54 18 H 1S 0.35453 0.14851 0.11668 0.05631 0.07166 55 19 C 1S -0.02567 0.01888 -0.04507 -0.00443 -0.04675 56 2S 0.18220 -0.13504 0.32637 0.03124 0.34138 57 2PX 0.30806 -0.37165 -0.19046 -0.59441 0.01864 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.37112 -0.02384 0.14040 0.02078 0.61607 60 20 H 1S 0.21550 0.05436 -0.01349 0.01136 0.29064 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21895 -10.21858 1 1 C 1S 0.70031 0.70033 0.01078 0.00605 0.01080 2 2S 0.03097 0.03079 -0.00762 -0.00377 -0.00509 3 2PX 0.00092 0.00070 -0.00117 0.00103 0.00358 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00043 0.00028 -0.00383 -0.00485 0.00203 6 2 C 1S -0.00802 -0.00832 0.67866 0.67100 0.00893 7 2S -0.00708 -0.00645 0.03172 0.03137 0.00051 8 2PX -0.00023 0.00009 0.00202 0.00189 -0.00007 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00437 0.00436 0.00003 0.00032 -0.00002 11 3 C 1S 0.00772 -0.00810 -0.17208 -0.19927 0.00488 12 2S 0.00710 -0.00649 -0.01416 -0.01496 0.00003 13 2PX 0.00377 -0.00392 0.00363 0.00362 0.00004 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00225 0.00201 0.00260 0.00252 -0.00001 16 4 C 1S -0.70031 0.70033 -0.01078 0.00605 -0.01080 17 2S -0.03097 0.03079 0.00762 -0.00377 0.00509 18 2PX 0.00092 -0.00070 -0.00117 -0.00103 0.00358 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00043 -0.00028 -0.00383 0.00485 0.00203 21 5 C 1S 0.00802 -0.00832 -0.67866 0.67100 -0.00893 22 2S 0.00708 -0.00645 -0.03172 0.03137 -0.00051 23 2PX -0.00023 -0.00009 0.00202 -0.00189 -0.00007 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00437 -0.00436 0.00003 -0.00032 -0.00002 26 6 H 1S 0.00022 0.00012 -0.00611 -0.00610 -0.00022 27 7 H 1S -0.00023 0.00012 0.00171 0.00184 -0.00003 28 8 H 1S -0.00022 0.00012 0.00611 -0.00610 0.00022 29 9 C 1S 0.00970 -0.00983 0.00762 -0.01891 -0.70010 30 2S 0.00586 -0.00592 0.00012 -0.00078 -0.03101 31 2PX -0.00333 0.00337 0.00004 0.00006 -0.00131 32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PZ -0.00226 0.00228 0.00007 -0.00008 0.00053 34 10 C 1S -0.00009 0.00009 0.00115 -0.00057 0.01833 35 2S -0.00029 0.00029 0.00006 0.00009 0.00811 36 2PX 0.00015 -0.00015 -0.00001 -0.00008 -0.00438 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ 0.00014 -0.00014 -0.00009 0.00009 0.00156 39 11 H 1S 0.00014 -0.00013 -0.00017 0.00017 -0.00029 40 12 H 1S -0.00016 0.00017 -0.00003 0.00012 0.00636 41 13 H 1S 0.00003 -0.00002 0.00001 -0.00001 -0.00030 42 14 C 1S -0.00970 -0.00983 -0.00762 -0.01891 0.70011 43 2S -0.00586 -0.00592 -0.00012 -0.00078 0.03101 44 2PX -0.00333 -0.00337 0.00004 -0.00006 -0.00131 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ -0.00226 -0.00228 0.00007 0.00008 0.00053 47 15 H 1S 0.00016 0.00017 0.00003 0.00012 -0.00636 48 16 C 1S 0.00009 0.00009 -0.00115 -0.00057 -0.01833 49 2S 0.00029 0.00029 -0.00006 0.00009 -0.00811 50 2PX 0.00015 0.00015 -0.00001 0.00008 -0.00438 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00014 0.00014 -0.00009 -0.00009 0.00156 53 17 H 1S -0.00014 -0.00013 0.00017 0.00017 0.00029 54 18 H 1S -0.00003 -0.00002 -0.00001 -0.00001 0.00030 55 19 C 1S -0.00772 -0.00810 0.17208 -0.19927 -0.00488 56 2S -0.00710 -0.00649 0.01416 -0.01496 -0.00003 57 2PX 0.00377 0.00392 0.00363 -0.00362 0.00004 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00225 -0.00201 0.00260 -0.00252 -0.00001 60 20 H 1S 0.00023 0.00012 -0.00171 0.00184 0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092 1 1 C 1S 0.01068 -0.00633 0.01177 0.00023 -0.00021 2 2S -0.00491 0.00460 -0.00736 0.00007 -0.00008 3 2PX 0.00367 0.00377 -0.00360 -0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00193 -0.00294 0.00076 0.00003 -0.00003 6 2 C 1S 0.01161 0.17301 0.20070 0.00150 -0.00129 7 2S 0.00084 0.00111 0.00265 -0.00001 -0.00001 8 2PX 0.00002 -0.00347 -0.00348 0.00008 -0.00010 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00012 -0.00222 -0.00217 0.00003 -0.00005 11 3 C 1S -0.02684 0.67894 0.67099 0.00123 0.00048 12 2S -0.00128 0.02839 0.02764 -0.00004 0.00001 13 2PX 0.00009 0.00086 0.00098 -0.00003 -0.00008 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.00020 -0.00059 -0.00012 0.00001 -0.00003 16 4 C 1S 0.01068 0.00633 0.01177 0.00023 0.00021 17 2S -0.00491 -0.00460 -0.00736 0.00007 0.00008 18 2PX -0.00367 0.00377 0.00360 0.00001 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00193 -0.00294 -0.00076 -0.00003 -0.00003 21 5 C 1S 0.01161 -0.17301 0.20070 0.00150 0.00129 22 2S 0.00084 -0.00111 0.00265 -0.00001 0.00001 23 2PX -0.00002 -0.00347 0.00348 -0.00008 -0.00010 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00012 -0.00222 0.00217 -0.00003 -0.00005 26 6 H 1S -0.00027 -0.00136 -0.00179 0.00009 -0.00009 27 7 H 1S 0.00022 -0.00600 -0.00606 -0.00002 -0.00001 28 8 H 1S -0.00027 0.00136 -0.00179 0.00009 0.00009 29 9 C 1S 0.69957 0.00685 0.02225 0.01920 0.01920 30 2S 0.03097 0.00044 0.00110 -0.00642 -0.00642 31 2PX 0.00132 0.00000 0.00009 -0.00424 -0.00424 32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PZ -0.00052 -0.00002 0.00002 0.00161 0.00161 34 10 C 1S -0.01828 -0.00033 -0.00216 0.70037 0.70038 35 2S -0.00810 -0.00013 -0.00040 0.03034 0.03034 36 2PX 0.00437 0.00007 0.00022 -0.00128 -0.00128 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ -0.00156 -0.00002 -0.00001 0.00049 0.00049 39 11 H 1S 0.00029 -0.00002 0.00004 -0.00623 -0.00623 40 12 H 1S -0.00635 -0.00011 -0.00029 -0.00005 -0.00005 41 13 H 1S 0.00030 0.00001 0.00000 -0.00623 -0.00623 42 14 C 1S 0.69957 -0.00685 0.02225 0.01920 -0.01920 43 2S 0.03096 -0.00044 0.00110 -0.00642 0.00642 44 2PX -0.00132 0.00000 -0.00009 0.00424 -0.00424 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ 0.00052 -0.00002 -0.00002 -0.00161 0.00161 47 15 H 1S -0.00635 0.00011 -0.00029 -0.00005 0.00005 48 16 C 1S -0.01828 0.00033 -0.00216 0.70038 -0.70037 49 2S -0.00810 0.00013 -0.00040 0.03034 -0.03034 50 2PX -0.00437 0.00007 -0.00022 0.00128 -0.00128 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00156 -0.00002 0.00001 -0.00049 0.00049 53 17 H 1S 0.00029 0.00002 0.00004 -0.00623 0.00623 54 18 H 1S 0.00030 -0.00001 0.00000 -0.00623 0.00623 55 19 C 1S -0.02684 -0.67894 0.67099 0.00123 -0.00048 56 2S -0.00128 -0.02839 0.02764 -0.00004 -0.00001 57 2PX -0.00009 0.00086 -0.00098 0.00003 -0.00008 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00020 -0.00059 0.00012 -0.00001 -0.00003 60 20 H 1S 0.00022 0.00600 -0.00606 -0.00002 0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467 1 1 C 1S -0.10973 -0.11082 -0.00923 0.01164 -0.09486 2 2S 0.27985 0.29452 0.02806 -0.03181 0.26265 3 2PX 0.04115 -0.02632 -0.09392 -0.07156 0.05955 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.02447 -0.01236 -0.04899 0.11528 0.04428 6 2 C 1S -0.09742 -0.04651 0.04019 -0.12214 -0.06957 7 2S 0.24569 0.12226 -0.10497 0.33076 0.19227 8 2PX 0.05023 -0.02627 -0.04852 0.05514 -0.01945 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.03794 -0.06573 -0.01485 0.04750 -0.07189 11 3 C 1S -0.09709 0.04070 0.04493 -0.13272 0.04136 12 2S 0.24443 -0.10650 -0.11788 0.35927 -0.11436 13 2PX 0.00929 -0.07076 0.02919 -0.05054 -0.09681 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.06215 0.00721 0.03248 -0.02878 0.00593 16 4 C 1S -0.10973 0.11082 -0.00923 -0.01164 0.09486 17 2S 0.27985 -0.29452 0.02806 0.03181 -0.26265 18 2PX -0.04115 -0.02632 0.09392 -0.07156 0.05955 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.02447 -0.01236 0.04899 0.11528 0.04428 21 5 C 1S -0.09742 0.04651 0.04019 0.12214 0.06957 22 2S 0.24569 -0.12226 -0.10497 -0.33076 -0.19227 23 2PX -0.05023 -0.02627 0.04852 0.05514 -0.01945 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.03794 -0.06573 0.01485 0.04750 -0.07189 26 6 H 1S 0.03983 0.02917 -0.01406 0.08166 0.04483 27 7 H 1S 0.03879 -0.02439 -0.01978 0.08666 -0.02845 28 8 H 1S 0.03983 -0.02917 -0.01406 -0.08166 -0.04483 29 9 C 1S -0.04694 0.11130 -0.12410 -0.00067 -0.06464 30 2S 0.12139 -0.29212 0.32986 0.00246 0.17341 31 2PX -0.02263 0.00084 0.06834 -0.02400 0.13609 32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PZ -0.02454 0.04237 -0.03082 0.01446 0.00353 34 10 C 1S -0.02156 0.07273 -0.11318 0.01213 -0.11113 35 2S 0.05424 -0.18695 0.29661 -0.03145 0.29976 36 2PX -0.02312 0.06383 -0.07986 0.00626 -0.04810 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ 0.00359 -0.01501 0.02635 0.00364 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17 H -0.003567 -0.000451 -0.000013 0.000000 0.000000 0.000554 18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018 19 C 0.466129 -0.033075 -0.010554 -0.026367 0.519266 0.001319 20 H -0.024527 0.001312 0.000033 0.001306 -0.023508 -0.000032 7 8 9 10 11 12 1 C 0.001306 0.001307 0.000004 0.000000 0.000000 -0.000001 2 C -0.023508 0.000026 0.000791 -0.000008 0.000000 0.000022 3 C 0.388990 0.001319 -0.027716 0.000733 0.000010 -0.003783 4 C -0.024527 -0.024070 0.428109 -0.022311 -0.003567 -0.025411 5 C 0.001312 0.388891 -0.023314 -0.003489 -0.000451 0.001045 6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002 7 H 0.535943 -0.000032 -0.003740 0.000030 0.000001 0.000944 8 H -0.000032 0.539746 -0.003005 -0.000490 0.000554 0.000020 9 C -0.003740 -0.003005 4.773289 0.553970 -0.023569 0.387655 10 C 0.000030 -0.000490 0.553970 4.804800 0.383785 -0.026935 11 H 0.000001 0.000554 -0.023569 0.383785 0.538470 0.001965 12 H 0.000944 0.000020 0.387655 -0.026935 0.001965 0.544865 13 H -0.000002 -0.000018 -0.023016 0.386696 -0.021153 -0.004989 14 C -0.000013 -0.000014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000033 -0.023651 0.000734 0.000008 -0.000013 -0.000017 20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.428109 -0.025411 -0.022311 -0.003567 0.001313 2 C 0.000000 -0.023314 0.001045 -0.003489 -0.000451 0.000014 3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000 4 C 0.001313 0.000004 -0.000001 0.000000 0.000000 0.000000 5 C 0.000014 0.000791 0.000022 -0.000008 0.000000 0.000000 6 H 0.000000 -0.003005 0.000020 -0.000490 0.000554 -0.000018 7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 0.000000 8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 0.000000 9 C -0.023016 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.386696 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.021153 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004989 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.519467 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.773289 0.387655 0.553970 -0.023569 -0.023016 15 H 0.000000 0.387655 0.544865 -0.026935 0.001965 -0.004989 16 C 0.000000 0.553970 -0.026935 4.804800 0.383785 0.386696 17 H 0.000000 -0.023569 0.001965 0.383785 0.538470 -0.021153 18 H 0.000000 -0.023016 -0.004989 0.386696 -0.021153 0.519467 19 C 0.000000 -0.027716 -0.003783 0.000733 0.000010 -0.000015 20 H 0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002 19 20 1 C 0.466129 -0.024527 2 C -0.033075 0.001312 3 C -0.010554 0.000033 4 C -0.026367 0.001306 5 C 0.519266 -0.023508 6 H 0.001319 -0.000032 7 H 0.000033 0.000002 8 H -0.023651 -0.003786 9 C 0.000734 -0.000013 10 C 0.000008 0.000000 11 H -0.000013 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.027716 -0.003740 15 H -0.003783 0.000944 16 C 0.000733 0.000030 17 H 0.000010 0.000001 18 H -0.000015 -0.000002 19 C 4.786476 0.388990 20 H 0.388990 0.535943 Mulliken atomic charges: 1 1 C 0.055741 2 C -0.040811 3 C -0.038509 4 C 0.055741 5 C -0.040811 6 H 0.123203 7 H 0.127045 8 H 0.123203 9 C -0.040165 10 C -0.076790 11 H 0.123965 12 H 0.124620 13 H 0.141703 14 C -0.040165 15 H 0.124620 16 C -0.076790 17 H 0.123965 18 H 0.141703 19 C -0.038509 20 H 0.127045 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055741 2 C 0.082392 3 C 0.088536 4 C 0.055741 5 C 0.082392 9 C 0.084455 10 C 0.188877 14 C 0.084455 16 C 0.188877 19 C 0.088536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.207373 0.017565 -0.001770 -0.001181 -0.001767 -0.000158 2 C 0.017565 0.022685 -0.011975 -0.001767 -0.000516 0.000092 3 C -0.001770 -0.011975 0.017007 0.017218 0.000368 -0.000014 4 C -0.001181 -0.001767 0.017218 0.207373 0.017565 0.000002 5 C -0.001767 -0.000516 0.000368 0.017565 0.022685 -0.000001 6 H -0.000158 0.000092 -0.000014 0.000002 -0.000001 -0.001493 7 H 0.000003 -0.000013 0.000113 -0.000164 0.000004 0.000029 8 H 0.000002 -0.000001 0.000003 -0.000158 0.000092 0.000000 9 C 0.000006 0.000035 -0.000742 -0.020717 -0.000727 0.000000 10 C 0.000000 0.000001 -0.000042 -0.003262 -0.000386 0.000000 11 H 0.000000 0.000000 0.000000 0.000015 0.000046 0.000000 12 H 0.000000 0.000000 0.000031 -0.000144 0.000001 0.000000 13 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 14 C -0.020717 -0.000727 0.000033 0.000006 0.000035 0.000021 15 H -0.000144 0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.003262 -0.000386 0.000004 0.000000 0.000001 -0.000007 17 H 0.000015 0.000046 -0.000001 0.000000 0.000000 0.000018 18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.017218 0.000368 -0.000501 -0.001770 -0.011975 0.000003 20 H -0.000164 0.000004 -0.000001 0.000003 -0.000013 0.000000 7 8 9 10 11 12 1 C 0.000003 0.000002 0.000006 0.000000 0.000000 0.000000 2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 0.000000 3 C 0.000113 0.000003 -0.000742 -0.000042 0.000000 0.000031 4 C -0.000164 -0.000158 -0.020717 -0.003262 0.000015 -0.000144 5 C 0.000004 0.000092 -0.000727 -0.000386 0.000046 0.000001 6 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.001291 0.000000 0.000031 0.000000 0.000000 -0.000001 8 H 0.000000 -0.001493 0.000021 -0.000007 0.000018 0.000000 9 C 0.000031 0.000021 -0.058589 0.024055 -0.000125 0.000745 10 C 0.000000 -0.000007 0.024055 0.311117 -0.001597 -0.000333 11 H 0.000000 0.000018 -0.000125 -0.001597 -0.012741 0.000001 12 H -0.000001 0.000000 0.000745 -0.000333 0.000001 0.001724 13 H 0.000000 0.000000 -0.000153 -0.001653 -0.000025 0.000052 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000001 -0.000014 0.000033 0.000004 -0.000001 0.000000 20 H 0.000000 0.000029 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.020717 -0.000144 -0.003262 0.000015 0.000004 2 C 0.000000 -0.000727 0.000001 -0.000386 0.000046 0.000000 3 C 0.000000 0.000033 0.000000 0.000004 -0.000001 0.000000 4 C 0.000004 0.000006 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000035 0.000000 0.000001 0.000000 0.000000 6 H 0.000000 0.000021 0.000000 -0.000007 0.000018 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000153 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001653 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000052 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.013028 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.058589 0.000745 0.024055 -0.000125 -0.000153 15 H 0.000000 0.000745 0.001724 -0.000333 0.000001 0.000052 16 C 0.000000 0.024055 -0.000333 0.311117 -0.001597 -0.001653 17 H 0.000000 -0.000125 0.000001 -0.001597 -0.012741 -0.000025 18 H 0.000000 -0.000153 0.000052 -0.001653 -0.000025 -0.013028 19 C 0.000000 -0.000742 0.000031 -0.000042 0.000000 0.000000 20 H 0.000000 0.000031 -0.000001 0.000000 0.000000 0.000000 19 20 1 C 0.017218 -0.000164 2 C 0.000368 0.000004 3 C -0.000501 -0.000001 4 C -0.001770 0.000003 5 C -0.011975 -0.000013 6 H 0.000003 0.000000 7 H -0.000001 0.000000 8 H -0.000014 0.000029 9 C 0.000033 0.000000 10 C 0.000004 0.000000 11 H -0.000001 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C -0.000742 0.000031 15 H 0.000031 -0.000001 16 C -0.000042 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.017007 0.000113 20 H 0.000113 -0.001291 Mulliken atomic spin densities: 1 1 C 0.213022 2 C 0.025412 3 C 0.019733 4 C 0.213022 5 C 0.025412 6 H -0.001508 7 H -0.001291 8 H -0.001508 9 C -0.056127 10 C 0.327897 11 H -0.014409 12 H 0.002075 13 H -0.014804 14 C -0.056127 15 H 0.002075 16 C 0.327897 17 H -0.014409 18 H -0.014804 19 C 0.019733 20 H -0.001291 Sum of Mulliken atomic spin densities = 1.00000 N-N= 4.458993291313D+02 E-N=-2.633689015086D+03 KE= 5.616022053041D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.253566 15.585117 2 O -10.253517 15.586644 3 O -10.219294 15.578500 4 O -10.219256 15.577992 5 O -10.217924 15.598264 6 O -10.217828 15.601199 7 O -10.217734 15.588077 8 O -10.217724 15.590268 9 O -10.215386 15.593704 10 O -10.215386 15.593721 11 O -1.020765 1.393976 12 O -0.961927 1.471766 13 O -0.921664 1.480542 14 O -0.899044 1.524978 15 O -0.876872 1.590697 16 O -0.787250 1.374455 17 O -0.759616 1.386274 18 O -0.722747 1.364569 19 O -0.703794 1.182006 20 O -0.650312 1.055122 21 O -0.635120 1.097418 22 O -0.603744 1.300228 23 O -0.596032 1.140367 24 O -0.587920 1.130018 25 O -0.568381 1.157499 26 O -0.552429 1.312609 27 O -0.537363 1.205315 28 O -0.533636 1.065515 29 O -0.501196 1.182418 30 O -0.492966 1.372848 31 O -0.482687 1.302805 32 O -0.473665 1.184104 33 O -0.417975 1.285200 34 O -0.394198 1.322577 35 O -0.369758 1.406444 36 V -0.177496 1.702899 37 V -0.111271 1.818284 38 V -0.094444 1.834096 39 V -0.029595 2.009313 40 V 0.060206 2.209493 41 V 0.139511 2.355748 42 V 0.149073 2.170573 43 V 0.179250 2.607362 44 V 0.196609 2.218666 45 V 0.215435 2.941446 46 V 0.221027 2.755480 47 V 0.239899 3.095259 48 V 0.241559 2.262775 49 V 0.262127 2.765024 50 V 0.285275 2.796851 51 V 0.320505 2.880048 52 V 0.343758 2.847372 53 V 0.379612 2.642513 54 V 0.398968 3.209447 55 V 0.425568 2.913181 56 V 0.438147 2.927630 57 V 0.477676 3.136309 58 V 0.505987 3.401065 59 V 0.568200 3.425078 60 V 0.582030 3.463596 Orbital energies and kinetic energies (beta): 1 2 1 O -10.250590 15.588146 2 O -10.250545 15.589625 3 O -10.218989 15.578689 4 O -10.218954 15.578000 5 O -10.218580 15.589819 6 O -10.218580 15.589788 7 O -10.217697 15.598990 8 O -10.217591 15.604303 9 O -10.210919 15.595938 10 O -10.210919 15.595937 11 O -1.014712 1.390743 12 O -0.954492 1.464578 13 O -0.913794 1.473511 14 O -0.897400 1.525964 15 O -0.864672 1.580175 16 O -0.781937 1.354064 17 O -0.755563 1.389328 18 O -0.718836 1.348960 19 O -0.700667 1.167087 20 O -0.648113 1.058009 21 O -0.633052 1.098240 22 O -0.601004 1.297839 23 O -0.593245 1.137027 24 O -0.585022 1.131515 25 O -0.567658 1.153547 26 O -0.549490 1.317993 27 O -0.535407 1.203274 28 O -0.517365 1.063861 29 O -0.499578 1.177125 30 O -0.491468 1.371653 31 O -0.481112 1.301630 32 O -0.450851 1.182907 33 O -0.391017 1.322568 34 O -0.388817 1.288654 35 V -0.300529 1.409922 36 V -0.147048 1.701467 37 V -0.103161 1.818362 38 V -0.073720 1.830362 39 V -0.008235 2.008867 40 V 0.076387 2.210954 41 V 0.141941 2.333361 42 V 0.150963 2.144772 43 V 0.181105 2.614872 44 V 0.198118 2.203625 45 V 0.221058 2.964153 46 V 0.226381 2.781205 47 V 0.242933 2.252938 48 V 0.246582 3.134415 49 V 0.269280 2.763173 50 V 0.290462 2.778701 51 V 0.324235 2.887520 52 V 0.347230 2.852863 53 V 0.381088 2.643937 54 V 0.401112 3.209010 55 V 0.429896 2.925396 56 V 0.440712 2.933942 57 V 0.481463 3.144023 58 V 0.511389 3.414307 59 V 0.571921 3.430586 60 V 0.585194 3.470524 Total kinetic energy from orbitals= 3.748927210856D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02543 28.58282 10.19906 9.53420 2 C(13) -0.00086 -0.96532 -0.34445 -0.32200 3 C(13) -0.00167 -1.87693 -0.66973 -0.62607 4 C(13) 0.02543 28.58282 10.19906 9.53420 5 C(13) -0.00086 -0.96532 -0.34445 -0.32200 6 H(1) -0.00060 -2.67071 -0.95298 -0.89085 7 H(1) -0.00052 -2.31381 -0.82562 -0.77180 8 H(1) -0.00060 -2.67071 -0.95298 -0.89085 9 C(13) -0.01557 -17.50635 -6.24670 -5.83949 10 C(13) 0.03910 43.96105 15.68640 14.66383 11 H(1) -0.00509 -22.73225 -8.11143 -7.58266 12 H(1) 0.00068 3.02043 1.07776 1.00751 13 H(1) -0.00523 -23.37375 -8.34033 -7.79664 14 C(13) -0.01557 -17.50635 -6.24670 -5.83949 15 H(1) 0.00068 3.02043 1.07776 1.00751 16 C(13) 0.03910 43.96105 15.68640 14.66383 17 H(1) -0.00509 -22.73225 -8.11143 -7.58266 18 H(1) -0.00523 -23.37375 -8.34033 -7.79664 19 C(13) -0.00167 -1.87693 -0.66973 -0.62607 20 H(1) -0.00052 -2.31381 -0.82562 -0.77180 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.108607 0.223173 -0.114566 2 Atom -0.018619 0.029727 -0.011108 3 Atom -0.009496 0.024180 -0.014685 4 Atom -0.108607 0.223173 -0.114566 5 Atom -0.018619 0.029727 -0.011108 6 Atom 0.001644 -0.005045 0.003401 7 Atom -0.002049 -0.004027 0.006077 8 Atom 0.001644 -0.005045 0.003401 9 Atom 0.036899 -0.045312 0.008413 10 Atom -0.166134 0.333840 -0.167706 11 Atom -0.018374 -0.008984 0.027358 12 Atom 0.004335 -0.004463 0.000128 13 Atom 0.011771 -0.008295 -0.003476 14 Atom 0.036899 -0.045312 0.008413 15 Atom 0.004335 -0.004463 0.000128 16 Atom -0.166134 0.333840 -0.167706 17 Atom -0.018374 -0.008984 0.027358 18 Atom 0.011771 -0.008295 -0.003476 19 Atom -0.009496 0.024180 -0.014685 20 Atom -0.002049 -0.004027 0.006077 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.001067 0.000000 2 Atom 0.000000 0.000118 0.000000 3 Atom 0.000000 -0.004396 0.000000 4 Atom 0.000000 -0.001067 0.000000 5 Atom 0.000000 0.000118 0.000000 6 Atom 0.000000 -0.003712 0.000000 7 Atom 0.000000 -0.003424 0.000000 8 Atom 0.000000 -0.003712 0.000000 9 Atom 0.000000 -0.004922 0.000000 10 Atom 0.000000 0.002162 0.000000 11 Atom 0.000000 -0.012128 0.000000 12 Atom 0.000000 -0.002217 0.000000 13 Atom 0.000000 0.027582 0.000000 14 Atom 0.000000 -0.004922 0.000000 15 Atom 0.000000 -0.002217 0.000000 16 Atom 0.000000 0.002162 0.000000 17 Atom 0.000000 -0.012128 0.000000 18 Atom 0.000000 0.027582 0.000000 19 Atom 0.000000 -0.004396 0.000000 20 Atom 0.000000 -0.003424 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1148 -15.399 -5.495 -5.136 0.1711 0.0000 0.9853 1 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.9853 0.0000 -0.1711 Bcc 0.2232 29.948 10.686 9.989 0.0000 1.0000 0.0000 Baa -0.0186 -2.499 -0.892 -0.833 0.9999 0.0000 -0.0157 2 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.0157 0.0000 0.9999 Bcc 0.0297 3.989 1.423 1.331 0.0000 1.0000 0.0000 Baa -0.0172 -2.307 -0.823 -0.770 0.4959 0.0000 0.8684 3 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.8684 0.0000 -0.4959 Bcc 0.0242 3.245 1.158 1.082 0.0000 1.0000 0.0000 Baa -0.1148 -15.399 -5.495 -5.136 0.1711 0.0000 0.9853 4 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.9853 0.0000 -0.1711 Bcc 0.2232 29.948 10.686 9.989 0.0000 1.0000 0.0000 Baa -0.0186 -2.499 -0.892 -0.833 0.9999 0.0000 -0.0157 5 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.0157 0.0000 0.9999 Bcc 0.0297 3.989 1.423 1.331 0.0000 1.0000 0.0000 Baa -0.0050 -2.692 -0.961 -0.898 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.7843 0.0000 0.6204 Bcc 0.0063 3.381 1.206 1.128 -0.6204 0.0000 0.7843 Baa -0.0040 -2.149 -0.767 -0.717 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.9393 0.0000 0.3430 Bcc 0.0073 3.909 1.395 1.304 -0.3430 0.0000 0.9393 Baa -0.0050 -2.692 -0.961 -0.898 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.7843 0.0000 0.6204 Bcc 0.0063 3.381 1.206 1.128 -0.6204 0.0000 0.7843 Baa -0.0453 -6.080 -2.170 -2.028 0.0000 1.0000 0.0000 9 C(13) Bbb 0.0076 1.018 0.363 0.340 0.1656 0.0000 0.9862 Bcc 0.0377 5.062 1.806 1.689 0.9862 0.0000 -0.1656 Baa -0.1692 -22.708 -8.103 -7.574 -0.5737 0.0000 0.8191 10 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 0.8191 0.0000 0.5737 Bcc 0.3338 44.798 15.985 14.943 0.0000 1.0000 0.0000 Baa -0.0214 -11.413 -4.072 -3.807 0.9704 0.0000 0.2414 11 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 1.0000 0.0000 Bcc 0.0304 16.207 5.783 5.406 -0.2414 0.0000 0.9704 Baa -0.0045 -2.381 -0.850 -0.794 0.0000 1.0000 0.0000 12 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.3948 0.0000 0.9188 Bcc 0.0053 2.821 1.007 0.941 0.9188 0.0000 -0.3948 Baa -0.0245 -13.055 -4.658 -4.355 -0.6056 0.0000 0.7957 13 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 1.0000 0.0000 Bcc 0.0328 17.481 6.238 5.831 0.7957 0.0000 0.6056 Baa -0.0453 -6.080 -2.170 -2.028 0.0000 1.0000 0.0000 14 C(13) Bbb 0.0076 1.018 0.363 0.340 0.1656 0.0000 0.9862 Bcc 0.0377 5.062 1.806 1.689 0.9862 0.0000 -0.1656 Baa -0.0045 -2.381 -0.850 -0.794 0.0000 1.0000 0.0000 15 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.3948 0.0000 0.9188 Bcc 0.0053 2.821 1.007 0.941 0.9188 0.0000 -0.3948 Baa -0.1692 -22.708 -8.103 -7.574 -0.5737 0.0000 0.8191 16 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 0.8191 0.0000 0.5737 Bcc 0.3338 44.798 15.985 14.943 0.0000 1.0000 0.0000 Baa -0.0214 -11.413 -4.072 -3.807 0.9704 0.0000 0.2414 17 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 1.0000 0.0000 Bcc 0.0304 16.207 5.783 5.406 -0.2414 0.0000 0.9704 Baa -0.0245 -13.055 -4.658 -4.355 -0.6056 0.0000 0.7957 18 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 1.0000 0.0000 Bcc 0.0328 17.481 6.238 5.831 0.7957 0.0000 0.6056 Baa -0.0172 -2.307 -0.823 -0.770 0.4959 0.0000 0.8684 19 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.8684 0.0000 -0.4959 Bcc 0.0242 3.245 1.158 1.082 0.0000 1.0000 0.0000 Baa -0.0040 -2.149 -0.767 -0.717 0.0000 1.0000 0.0000 20 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.9393 0.0000 0.3430 Bcc 0.0073 3.909 1.395 1.304 -0.3430 0.0000 0.9393 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:47:23 2009, MaxMem= 805306368 cpu: 176.4 (Enter /ichec/packages/gaussian/09a02/l9999.exe) Test job not archived. 1\1\GINC-R2I1N15\SP\UB3LYP\STO-3G\C10H10(1+,2)\NOBOYLE\31-Oct-2009\0\\ #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym\\Notitle\\1,2\C\C, 1,1.42115359\C,2,1.4021734,1,120.85704891\C,3,1.42244766,2,121.3537344 1,1,0.,0\C,4,1.42115359,3,117.78921668,2,0.,0\H,2,1.09761941,1,119.764 55629,5,180.,0\H,3,1.09866227,2,119.62884041,1,180.,0\H,5,1.09761941,4 ,119.76455629,3,180.,0\C,4,1.49760663,3,119.17161712,2,180.,0\C,9,1.34 426798,4,126.5934113,3,180.,0\H,10,1.09599008,9,122.64703396,4,0.,0\H, 9,1.10040656,4,114.43382075,3,0.,0\H,10,1.09622825,9,121.22829314,4,18 0.,0\C,1,1.49760663,2,123.0391662,3,180.,0\H,14,1.10040656,1,114.43382 075,2,180.,0\C,14,1.34426798,1,126.5934113,2,0.,0\H,16,1.09599008,14,1 22.64703396,1,0.,0\H,16,1.09622825,14,121.22829314,1,180.,0\C,5,1.4021 734,4,120.85704891,3,0.,0\H,19,1.09866227,5,119.62884041,4,180.,0\\Ver sion=EM64L-G09RevA.02\HF=-382.0813952\S2=0.777803\S2-1=0.\S2A=0.750385 \RMSD=4.177e-09\PG=C02H [SGH(C10H10)]\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 3 minutes 53.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:47:24 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_td.log0000664000175000017500000013374012106006200021715 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_td.gjf Output=dvb_td.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21702.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21703. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. ------------------------------------------------------------------ #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2) ------------------------------------------------------------------ 1/29=7,38=1/1; 2/12=2,40=1/2; 3/6=3,11=2,14=-4,16=1,25=1,30=1,74=-5,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=1,108=5/1; 9/40=2,41=5,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sat Oct 31 14:41:05 2009, MaxMem= 805306368 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-0.0758147022,0.,0.0269380605 C,0,-0.0045596386,0.,1.4463041813 C,0,1.2336805044,0.,2.1042190084 C,0,2.4572415581,0.,1.3787842089 C,0,2.3859864946,0.,-0.0405819119 H,0,-0.9288538056,0.,2.0382912888 H,0,1.2652335181,0.,3.2024280979 H,0,3.3102806616,0.,-0.6325690194 C,0,3.752042586,0.,2.1313241969 C,0,4.9872240408,0.,1.6008686658 H,0,5.1663339071,0.,0.5196128923 H,0,3.6421497462,0.,3.2262297938 H,0,5.8793431668,0.,2.2379242817 C,0,-1.37061573,0.,-0.7256019275 H,0,-1.2607228902,0.,-1.8205075245 C,0,-2.6057971848,0.,-0.1951463965 H,0,-2.7849070512,0.,0.8861093771 H,0,-3.4979163108,0.,-0.8322020124 C,0,1.1477463516,0.,-0.698496739 H,0,1.1161933378,0.,-1.7967058285 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:41:05 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233681 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378784 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632569 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642150 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260723 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147746 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402174 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815234 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167105 1.098662 2.178660 3.431210 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818549 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265249 5.253275 4.239899 2.842069 2.836221 12 H 4.904970 4.057909 2.656997 2.194781 3.500001 13 H 6.352351 5.936916 4.647586 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818549 15 H 2.194781 3.500001 4.650325 4.904970 4.057909 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265249 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402174 20 H 2.178660 3.431210 3.902694 3.447049 2.167105 6 7 8 9 10 6 H 0.000000 7 H 2.483794 0.000000 8 H 5.010365 4.346196 0.000000 9 C 4.681821 2.707671 2.798975 0.000000 10 C 5.932227 4.051939 2.792917 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722846 2.377035 3.873043 1.100407 2.109745 13 H 6.811123 4.713839 3.852248 2.129970 1.096228 14 C 2.798975 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622307 4.722846 6.383165 7.123388 16 C 2.792917 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852248 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902694 2.163539 3.845809 4.475340 20 H 4.346196 5.001355 2.483794 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860370 2.445768 0.000000 14 C 6.654493 6.383165 7.832266 0.000000 15 H 6.839826 7.036172 8.212881 1.100407 0.000000 16 C 7.804928 7.123388 8.827086 1.344268 2.109745 17 H 7.959683 6.839826 8.769073 2.144256 3.106270 18 H 8.769073 8.212881 9.867050 2.129970 2.445768 19 C 4.199147 4.650325 5.568714 2.518508 2.656997 20 H 4.665723 5.622307 6.242262 2.707671 2.377035 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860370 0.000000 19 C 3.787143 4.239899 4.647586 0.000000 20 H 4.051939 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904435 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904435 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742013 0.000000 12 1 0 -1.681904 3.090004 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090004 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742013 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264904 0.6849397 0.5966127 Leave Link 202 at Sat Oct 31 14:41:06 2009, MaxMem= 805306368 cpu: 0.2 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993233835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:41:06 2009, MaxMem= 805306368 cpu: 0.6 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:41:06 2009, MaxMem= 805306368 cpu: 1.8 (Enter /ichec/packages/gaussian/09a02/l308.exe) Leave Link 308 at Sat Oct 31 14:41:07 2009, MaxMem= 805306368 cpu: 1.0 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:41:07 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:41:07 2009, MaxMem= 805306368 cpu: 1.2 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755755. IEnd= 199354 IEndB= 199354 NGot= 805306368 MDV= 803451922 LenX= 803451922 LenY= 803447881 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266579706 DIIS: error= 1.09D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266579706 IErMin= 1 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 4.21D-15 BMatP= 4.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=5.51D-08 OVMax= 1.05D-08 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 1 cycles Convg = 0.3084D-08 -V/T = 2.0172 KE= 3.758473463598D+02 PE=-1.776414676591D+03 EE= 5.723597402685D+02 Leave Link 502 at Sat Oct 31 14:41:08 2009, MaxMem= 805306368 cpu: 3.2 (Enter /ichec/packages/gaussian/09a02/l801.exe) ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.41D-04 Largest core mixing into a valence orbital is 2.85D-04 Range of M.O.s used for correlation: 11 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 10 NFV= 0 NROrb= 50 NOA= 25 NOB= 25 NVA= 25 NVB= 25 Leave Link 801 at Sat Oct 31 14:41:08 2009, MaxMem= 805306368 cpu: 2.2 (Enter /ichec/packages/gaussian/09a02/l914.exe) RHF ground state MDV= 805306368 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Keep R1, R2, and R3 ints in memory in canonical form, NReq=17741076. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 20 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 20 dimension of matrix: 1250 Iteration 1 Dimension 20 NMult 20 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 8 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 8 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 No map to state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.352635165958054 Root 2 : 5.877869915966690 Root 3 : 6.247765616889845 Root 4 : 7.151192349584425 Root 5 : 7.422145970335415 Iteration 2 Dimension 30 NMult 30 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.176513643413621 Root 2 not converged, maximum delta is 0.151133635943495 Root 3 not converged, maximum delta is 0.050370547423195 Root 4 not converged, maximum delta is 0.101425873966488 Root 5 not converged, maximum delta is 0.047071516519851 Excitation Energies [eV] at current iteration: Root 1 : 5.336976050356972 Change is -0.015659115601083 Root 2 : 5.386557837129464 Change is -0.491312078837225 Root 3 : 6.218148078491459 Change is -0.029617538398386 Root 4 : 6.778745514086148 Change is -0.372446835498277 Root 5 : 7.417102981425090 Change is -0.005042988910325 Iteration 3 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.055590075112926 Root 2 not converged, maximum delta is 0.048694552828524 Root 3 not converged, maximum delta is 0.008986091411652 Root 4 not converged, maximum delta is 0.005970068359811 Root 5 not converged, maximum delta is 0.099488908836993 Excitation Energies [eV] at current iteration: Root 1 : 5.335183914503497 Change is -0.001792135853475 Root 2 : 5.375273209436922 Change is -0.011284627692542 Root 3 : 6.215322173523669 Change is -0.002825904967790 Root 4 : 6.773117226168473 Change is -0.005628287917675 Root 5 : 7.413859005144302 Change is -0.003243976280788 Iteration 4 Dimension 50 NMult 50 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.003721389136893 Root 2 not converged, maximum delta is 0.003136935805008 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.048559583082002 Excitation Energies [eV] at current iteration: Root 1 : 5.335067271508586 Change is -0.000116642994911 Root 2 : 5.374675949310839 Change is -0.000597260126083 Root 3 : 6.215241242882778 Change is -0.000080930640891 Root 4 : 6.773028710788626 Change is -0.000088515379847 Root 5 : 7.412405997160039 Change is -0.001453007984264 Iteration 5 Dimension 56 NMult 56 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.004042302678395 Excitation Energies [eV] at current iteration: Root 1 : 5.335065111183573 Change is -0.000002160325013 Root 2 : 5.374665188963844 Change is -0.000010760346995 Root 3 : 6.215240694719380 Change is -0.000000548163397 Root 4 : 6.773028193420025 Change is -0.000000517368601 Root 5 : 7.412304825558250 Change is -0.000101171601789 Iteration 6 Dimension 58 NMult 58 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.335065111183575 Change is 0.000000000000002 Root 2 : 5.374665188963830 Change is -0.000000000000014 Root 3 : 6.215240526463698 Change is -0.000000168255683 Root 4 : 6.773028193420009 Change is -0.000000000000016 Root 5 : 7.412297041520542 Change is -0.000007784037708 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.1090 1.1336 0.0000 1.2970 0.1695 2 0.0383 -2.2704 0.0000 5.1560 0.6789 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.9489 -0.4246 0.0000 1.0806 0.1793 5 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0175 -0.1468 0.0000 0.0219 0.0743 2 -0.0046 0.2950 0.0000 0.0871 0.2939 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.1491 0.0595 0.0000 0.0258 0.0690 5 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1266 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.5196 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0019 -0.1664 0.0000 0.1683 0.1122 2 -0.0002 -0.6698 0.0000 0.6700 0.4467 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.1415 -0.0253 0.0000 0.1668 0.1112 5 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-BU 5.3351 eV 232.39 nm f=0.1695 =0.000 32 -> 37 -0.04472 32 -> 39 -0.01252 33 -> 38 0.01870 34 -> 36 0.48186 34 -> 37 0.03725 34 -> 39 0.02695 35 -> 36 -0.30975 35 -> 37 0.41032 35 <- 36 0.03717 35 <- 37 0.01304 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -382.112206536 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-BU 5.3747 eV 230.68 nm f=0.6789 =0.000 21 -> 44 -0.01025 23 -> 45 -0.01116 26 -> 50 -0.01327 26 -> 57 -0.01013 28 -> 40 0.01890 29 -> 51 -0.01507 30 -> 42 0.01267 30 -> 52 0.01248 31 -> 42 0.01382 31 -> 43 -0.01071 31 -> 52 0.01207 31 -> 55 -0.01178 32 -> 37 -0.02353 32 -> 39 0.02887 33 -> 38 -0.04017 34 -> 36 0.25932 34 -> 37 -0.05987 35 -> 36 0.63256 35 -> 37 0.17344 28 <- 40 0.01189 32 <- 39 0.01389 33 <- 38 -0.02082 34 <- 37 -0.01063 35 <- 36 -0.07883 Excited State 3: Singlet-AG 6.2152 eV 199.48 nm f=0.0000 =0.000 32 -> 38 0.02747 32 -> 40 0.01176 33 -> 36 0.56417 33 -> 39 0.04628 35 -> 38 -0.42280 35 <- 38 -0.01376 Excited State 4: Singlet-BU 6.7730 eV 183.06 nm f=0.1793 =0.000 17 -> 46 -0.01180 19 -> 42 0.01413 22 -> 53 -0.01025 23 -> 48 -0.01457 23 -> 51 -0.01045 25 -> 51 -0.01920 26 -> 48 0.01825 26 -> 50 -0.01119 26 -> 51 0.01238 29 -> 53 0.01089 30 -> 42 0.01859 30 -> 43 -0.01211 30 -> 49 -0.01310 30 -> 52 0.01568 30 -> 54 0.01373 31 -> 46 -0.01085 31 -> 47 -0.01283 31 -> 54 0.01345 31 -> 55 0.01377 31 -> 60 0.01329 32 -> 37 0.14582 33 -> 38 -0.02315 34 -> 36 -0.42641 34 -> 37 -0.01761 34 -> 39 0.11818 35 -> 36 0.02944 35 -> 37 0.53275 25 <- 51 -0.01043 32 <- 37 0.02932 34 <- 36 0.05519 34 <- 39 0.02884 35 <- 37 -0.05283 Excited State 5: Singlet-AG 7.4123 eV 167.27 nm f=0.0000 =0.000 32 -> 38 0.04325 33 -> 36 -0.15294 33 -> 37 0.56110 33 -> 39 -0.03001 34 -> 38 0.34324 34 -> 40 0.01759 35 -> 38 -0.20224 33 <- 36 0.02335 35 <- 38 0.02268 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 100. Leave Link 914 at Sat Oct 31 14:41:23 2009, MaxMem= 805306368 cpu: 109.1 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810688 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810688 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025304 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411854 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411854 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025304 -0.024562 0.411854 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586097 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586097 4.849814 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411854 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586097 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586097 -0.027659 4.849814 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025304 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002064 3 C 0.001081 4 C -0.004513 5 C 0.002064 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001081 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9932 ZZZZ= -47.6115 XXXY= 13.8195 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993233835D+02 E-N=-1.776414676612D+03 KE= 3.758473463598D+02 Symmetry AG KE= 1.814054754515D+02 Symmetry BG KE= 7.823291413032D+00 Symmetry AU KE= 4.696947537092D+00 Symmetry BU KE= 1.819216319582D+02 Leave Link 601 at Sat Oct 31 14:41:24 2009, MaxMem= 805306368 cpu: 5.1 (Enter /ichec/packages/gaussian/09a02/l9999.exe) Test job not archived. 1\1\GINC-R2I1N15\SP\RTD-B3LYP-FC\STO-3G\C10H10\NOBOYLE\31-Oct-2009\0\\ #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2)\\Ti tle Card Required\\0,1\C,0,-0.0758147022,0.,0.0269380605\C,0,-0.004559 6386,0.,1.4463041813\C,0,1.2336805044,0.,2.1042190084\C,0,2.4572415581 ,0.,1.3787842089\C,0,2.3859864946,0.,-0.0405819119\H,0,-0.9288538056,0 .,2.0382912888\H,0,1.2652335181,0.,3.2024280979\H,0,3.3102806616,0.,-0 .6325690194\C,0,3.752042586,0.,2.1313241969\C,0,4.9872240408,0.,1.6008 686658\H,0,5.1663339071,0.,0.5196128923\H,0,3.6421497462,0.,3.22622979 38\H,0,5.8793431668,0.,2.2379242817\C,0,-1.37061573,0.,-0.7256019275\H ,0,-1.2607228902,0.,-1.8205075245\C,0,-2.6057971848,0.,-0.1951463965\H ,0,-2.7849070512,0.,0.8861093771\H,0,-3.4979163108,0.,-0.8322020124\C, 0,1.1477463516,0.,-0.698496739\H,0,1.1161933378,0.,-1.7967058285\\Vers ion=EM64L-G09RevA.02\State=1-AG\HF=-382.3082666\RMSD=3.084e-09\PG=C02H [SGH(C10H10)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 2 minutes 8.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:41:24 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_sp_basis_b.log0000664000175000017500000013754412106006200023420 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_sp_basis_b.gjf Output=dvb_sp_basis_b.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21839.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC_sp_basis_b.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. ------------------------ #p rb3lyp/sto-3g gfprint ------------------------ 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,24=100,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Oct 31 14:44:18 2009, MaxMem= 805306368 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:44:18 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sat Oct 31 14:44:18 2009, MaxMem= 805306368 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 0.509245180608 -2.664678875191 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.509245180608 -2.664678875191 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C2 Shell 3 S 3 bf 6 - 6 -2.012089478958 -1.739870261481 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C2 Shell 4 SP 3 bf 7 - 10 -2.012089478958 -1.739870261481 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C3 Shell 5 S 3 bf 11 - 11 -2.504706839554 0.863658864821 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C3 Shell 6 SP 3 bf 12 - 15 -2.504706839554 0.863658864821 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C4 Shell 7 S 3 bf 16 - 16 -0.509245180608 2.664678875191 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C4 Shell 8 SP 3 bf 17 - 20 -0.509245180608 2.664678875191 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C5 Shell 9 S 3 bf 21 - 21 2.012089478958 1.739870261481 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C5 Shell 10 SP 3 bf 22 - 25 2.012089478958 1.739870261481 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H6 Shell 11 S 3 bf 26 - 26 -3.598858655671 -3.075710657754 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H7 Shell 12 S 3 bf 27 - 27 -4.468771506431 1.536663461289 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H8 Shell 13 S 3 bf 28 - 28 3.598858655671 3.075710657754 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C9 Shell 14 S 3 bf 29 - 29 -1.140887785103 5.423356704603 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C9 Shell 15 SP 3 bf 30 - 33 -1.140887785103 5.423356704603 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C10 Shell 16 S 3 bf 34 - 34 0.509245180608 7.354723269506 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C10 Shell 17 SP 3 bf 35 - 38 0.509245180608 7.354723269506 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H11 Shell 18 S 3 bf 39 - 39 2.560893198095 7.071380712147 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H12 Shell 19 S 3 bf 40 - 40 -3.178338196507 5.839264102185 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H13 Shell 20 S 3 bf 41 - 41 -0.139893763858 9.321961371495 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C14 Shell 21 S 3 bf 42 - 42 1.140887785103 -5.423356704603 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C14 Shell 22 SP 3 bf 43 - 46 1.140887785103 -5.423356704603 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H15 Shell 23 S 3 bf 47 - 47 3.178338196507 -5.839264102185 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C16 Shell 24 S 3 bf 48 - 48 -0.509245180608 -7.354723269506 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C16 Shell 25 SP 3 bf 49 - 52 -0.509245180608 -7.354723269506 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H17 Shell 26 S 3 bf 53 - 53 -2.560893198095 -7.071380712147 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H18 Shell 27 S 3 bf 54 - 54 0.139893763858 -9.321961371495 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C19 Shell 28 S 3 bf 55 - 55 2.504706839554 -0.863658864821 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C19 Shell 29 SP 3 bf 56 - 59 2.504706839554 -0.863658864821 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H20 Shell 30 S 3 bf 60 - 60 4.468771506431 -1.536663461289 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993291313 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:44:18 2009, MaxMem= 805306368 cpu: 0.6 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:44:19 2009, MaxMem= 805306368 cpu: 1.9 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:44:19 2009, MaxMem= 805306368 cpu: 0.7 (Enter /ichec/packages/gaussian/09a02/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -382.238123599558 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:44:19 2009, MaxMem= 805306368 cpu: 1.9 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755755. IEnd= 199354 IEndB= 199354 NGot= 805306368 MDV= 803451922 LenX= 803451922 LenY= 803447881 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.248643670059 DIIS: error= 1.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.248643670059 IErMin= 1 ErrMin= 1.89D-02 ErrMax= 1.89D-02 EMaxC= 1.00D-01 BMatC= 4.26D-02 BMatP= 4.26D-02 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.25D-03 MaxDP=9.90D-02 OVMax= 4.39D-02 Cycle 2 Pass 0 IDiag 1: E= -382.280642607417 Delta-E= -0.031998937358 Rises=F Damp=T DIIS: error= 4.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.280642607417 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 4.26D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.191D+00 0.119D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=4.15D-02 DE=-3.20D-02 OVMax= 5.63D-02 Cycle 3 Pass 0 IDiag 1: E= -382.303034301176 Delta-E= -0.022391693759 Rises=F Damp=F DIIS: error= 9.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.303034301176 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 9.47D-03 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.32D-02 WtEn= 9.07D-01 Coeff-Com: -0.168D+00 0.742D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D-01 0.691D-01 0.947D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.49D-03 MaxDP=8.60D-02 DE=-2.24D-02 OVMax= 6.85D-02 Cycle 4 Pass 0 IDiag 1: E= -382.292815010502 Delta-E= 0.010219290674 Rises=F Damp=F DIIS: error= 1.68D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -382.303034301176 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 3.24D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.703D+00 0.297D+00 Coeff: 0.000D+00 0.000D+00 0.703D+00 0.297D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=4.33D-02 DE= 1.02D-02 OVMax= 3.32D-02 Cycle 5 Pass 0 IDiag 1: E= -382.307585822513 Delta-E= -0.014770812011 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.307585822513 IErMin= 5 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: 0.898D-02-0.192D-01 0.324D+00 0.668D-01 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.000D+00 0.866D+00 Coeff: 0.867D-02-0.185D-01 0.318D+00 0.645D-01 0.627D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=1.13D-02 DE=-1.48D-02 OVMax= 8.67D-03 Cycle 6 Pass 0 IDiag 1: E= -382.308246771022 Delta-E= -0.000660948509 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308246771022 IErMin= 6 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.201D-02-0.476D-02 0.818D-01 0.128D-01 0.196D+00 0.713D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D-02-0.475D-02 0.817D-01 0.128D-01 0.195D+00 0.713D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.73D-04 DE=-6.61D-04 OVMax= 1.93D-04 Cycle 7 Pass 0 IDiag 1: E= -382.308247351122 Delta-E= -0.000000580100 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308247351122 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.143D-03-0.118D-02-0.187D-02 0.135D-01 0.291D+00 Coeff-Com: 0.699D+00 Coeff: -0.135D-03 0.143D-03-0.118D-02-0.187D-02 0.135D-01 0.291D+00 Coeff: 0.699D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.45D-05 DE=-5.80D-07 OVMax= 1.63D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -382.308266578098 Delta-E= -0.000019226975 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266578098 IErMin= 1 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.45D-05 DE=-1.92D-05 OVMax= 1.36D-06 Cycle 9 Pass 1 IDiag 1: E= -382.308266579204 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266579204 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=1.03D-05 DE=-1.11D-09 OVMax= 5.64D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308266579547 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308266579547 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.347D+00 0.657D+00 Coeff: -0.385D-02 0.347D+00 0.657D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.01D-06 DE=-3.43D-10 OVMax= 3.12D-06 Cycle 11 Pass 1 IDiag 1: E= -382.308266579675 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579675 IErMin= 4 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.187D+00 0.378D+00 0.446D+00 Coeff: -0.114D-01 0.187D+00 0.378D+00 0.446D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.46D-06 DE=-1.28D-10 OVMax= 1.33D-06 Cycle 12 Pass 1 IDiag 1: E= -382.308266579682 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.57D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579682 IErMin= 5 ErrMin= 9.57D-08 ErrMax= 9.57D-08 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 6.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.460D-01 0.933D-01 0.228D+00 0.637D+00 Coeff: -0.445D-02 0.460D-01 0.933D-01 0.228D+00 0.637D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.90D-07 DE=-7.28D-12 OVMax= 1.41D-07 Cycle 13 Pass 1 IDiag 1: E= -382.308266579681 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308266579682 IErMin= 6 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 3.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03 0.454D-02 0.684D-02 0.672D-01 0.288D+00 0.635D+00 Coeff: -0.986D-03 0.454D-02 0.684D-02 0.672D-01 0.288D+00 0.635D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=4.30D-08 DE= 9.09D-13 OVMax= 1.08D-08 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 13 cycles Convg = 0.3543D-08 -V/T = 2.0172 KE= 3.758473468332D+02 PE=-1.776414687050D+03 EE= 5.723597445059D+02 Leave Link 502 at Sat Oct 31 14:44:20 2009, MaxMem= 805306368 cpu: 6.9 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993291313D+02 E-N=-1.776414687584D+03 KE= 3.758473468332D+02 Symmetry AG KE= 1.814054756615D+02 Symmetry BG KE= 7.823291432145D+00 Symmetry AU KE= 4.696947504294D+00 Symmetry BU KE= 1.819216322353D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:44:21 2009, MaxMem= 805306368 cpu: 1.4 (Enter /ichec/packages/gaussian/09a02/l9999.exe) 1\1\GINC-R2I1N15\SP\RB3LYP\STO-3G\C10H10\NOBOYLE\31-Oct-2009\0\\#p rb3 lyp/sto-3g gfprint\\Notitle\\0,1\C\C,1,1.42115359\C,2,1.4021734,1,120. 85704891\C,3,1.42244766,2,121.35373441,1,0.,0\C,4,1.42115359,3,117.789 21668,2,0.,0\H,2,1.09761941,1,119.76455629,5,180.,0\H,3,1.09866227,2,1 19.62884041,1,180.,0\H,5,1.09761941,4,119.76455629,3,180.,0\C,4,1.4976 0663,3,119.17161712,2,180.,0\C,9,1.34426798,4,126.5934113,3,180.,0\H,1 0,1.09599008,9,122.64703396,4,0.,0\H,9,1.10040656,4,114.43382075,3,0., 0\H,10,1.09622825,9,121.22829314,4,180.,0\C,1,1.49760663,2,123.0391662 ,3,180.,0\H,14,1.10040656,1,114.43382075,2,180.,0\C,14,1.34426798,1,12 6.5934113,2,0.,0\H,16,1.09599008,14,122.64703396,1,0.,0\H,16,1.0962282 5,14,121.22829314,1,180.,0\C,5,1.4021734,4,120.85704891,3,0.,0\H,19,1. 09866227,5,119.62884041,4,180.,0\\Version=EM64L-G09RevA.02\State=1-AG\ HF=-382.3082666\RMSD=3.543e-09\Dipole=0.,0.,0.\Quadrupole=1.8524329,-4 .0426237,2.1901908,0.,-0.0854156,0.\PG=C02H [SGH(C10H10)]\\@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 15.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:44:21 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_un_sp.gjf0000664000175000017500000000251312106006200022410 0ustar noelnoel00000000000000%chk=PhCCCC_un.chk %mem=6GB %nproc=8 #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym Notitle 1 2 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian09/dvb_un_sp_b.log0000664000175000017500000170012712106006200022733 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_un_sp_b.gjf Output=dvb_un_sp_b.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-5390.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 5391. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC_un_sp_b.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. --------------------------------------------- #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) --------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Oct 31 14:48:26 2009, MaxMem= 805306368 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:48:26 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10(1+,2) Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sat Oct 31 14:48:26 2009, MaxMem= 805306368 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- FixB: optimizing general contractions. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. IA= 1 NL= 1 NS= 0. IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 1 NS= 0. IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 0. IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 0. IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 0. IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 0. IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 0. IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 1 NS= 0. IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 1 NS= 0. IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 0. IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 0. IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 0. IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 There are 25 symmetry adapted basis functions of AG symmetry. 1 1 16 16 1 2 2 17 17 2 3 3 -18 -18 3 4 4 -19 -19 4 5 6 21 21 6 6 7 22 22 7 7 8 -23 -23 8 8 9 -24 -24 9 9 11 55 55 11 10 12 56 56 12 11 13 -57 -57 13 12 14 -58 -58 14 13 26 28 28 26 14 27 60 60 27 15 29 42 42 29 16 30 43 43 30 17 31 -44 -44 31 18 32 -45 -45 32 19 34 48 48 34 20 35 49 49 35 21 36 -50 -50 36 22 37 -51 -51 37 23 39 53 53 39 24 40 47 47 40 25 41 54 54 41 There are 5 symmetry adapted basis functions of BG symmetry. 26 5 -20 -20 5 27 10 -25 -25 10 28 15 -59 -59 15 29 33 -46 -46 33 30 38 -52 -52 38 There are 5 symmetry adapted basis functions of AU symmetry. 31 5 20 20 5 32 10 25 25 10 33 15 59 59 15 34 33 46 46 33 35 38 52 52 38 There are 25 symmetry adapted basis functions of BU symmetry. 36 1 -16 -16 1 37 2 -17 -17 2 38 3 18 18 3 39 4 19 19 4 40 6 -21 -21 6 41 7 -22 -22 7 42 8 23 23 8 43 9 24 24 9 44 11 -55 -55 11 45 12 -56 -56 12 46 13 57 57 13 47 14 58 58 14 48 26 -28 -28 26 49 27 -60 -60 27 50 29 -42 -42 29 51 30 -43 -43 30 52 31 44 44 31 53 32 45 45 32 54 34 -48 -48 34 55 35 -49 -49 35 56 36 50 50 36 57 37 51 51 37 58 39 -53 -53 39 59 40 -47 -47 40 60 41 -54 -54 41 Order= 1 4 2 3 Reordered character table: 1 2 3 4 1 1 1 1 1 2 1 -1 1 -1 3 1 -1 -1 1 4 1 1 -1 -1 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 34 beta electrons nuclear repulsion energy 445.8993291313 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:48:27 2009, MaxMem= 805306368 cpu: 0.6 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs PRISM was handed 100628109 working-precision words and 442 shell-pairs IPart= 6 NShTot= 23 NBatch= 12 AvBLen= 1.9 IPart= 4 NShTot= 26 NBatch= 13 AvBLen= 2.0 IPart= 0 NShTot= 38 NBatch= 19 AvBLen= 2.0 IPart= 3 NShTot= 28 NBatch= 14 AvBLen= 2.0 IPart= 5 NShTot= 25 NBatch= 13 AvBLen= 1.9 IPart= 1 NShTot= 35 NBatch= 18 AvBLen= 1.9 IPart= 2 NShTot= 30 NBatch= 15 AvBLen= 2.0 IPart= 7 NShTot= 21 NBatch= 10 AvBLen= 2.1 *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00 7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00 8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00 9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283361D-02 0.000000D+00 12 0.159334D-02 0.563300D-01 -0.543522D-01 0.636284D-01 0.000000D+00 13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00 14 -0.283361D-02 -0.636284D-01 0.675905D-01 -0.557536D-01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 16 0.000000D+00 0.298192D-03 -0.152806D-03 0.799573D-03 0.000000D+00 17 0.298192D-03 0.216835D-01 -0.665587D-02 0.348275D-01 0.000000D+00 18 0.152806D-03 0.665587D-02 0.604780D-02 0.114792D-01 0.000000D+00 19 -0.799573D-03 -0.348275D-01 0.114792D-01 -0.518246D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02 21 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00 22 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00 23 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00 24 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 26 0.503522D-02 0.922542D-01 -0.119236D+00 -0.119301D-01 0.000000D+00 27 0.802831D-04 0.592140D-02 -0.754660D-02 0.636917D-02 0.000000D+00 28 0.794271D-04 0.588177D-02 0.465100D-02 0.864138D-02 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.256747D-03 -0.113796D-03 0.557764D-03 0.000000D+00 31 0.000000D+00 0.113796D-03 0.314736D-04 0.250292D-03 0.000000D+00 32 0.000000D+00 -0.557764D-03 0.250292D-03 -0.114425D-02 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.701408D-05 0.000000D+00 0.186031D-04 0.000000D+00 36 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 0.000000D+00 37 0.000000D+00 -0.186031D-04 0.000000D+00 -0.472363D-04 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 39 0.000000D+00 0.231864D-04 0.109580D-04 0.520008D-04 0.000000D+00 40 0.000000D+00 0.819693D-04 -0.701735D-04 0.161827D-03 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.295675D-01 0.110071D-01 -0.480731D-01 0.000000D+00 43 0.295675D-01 0.317716D+00 0.785799D-01 -0.343195D+00 0.000000D+00 44 -0.110071D-01 -0.785799D-01 0.153182D+00 0.108326D+00 0.000000D+00 45 0.480731D-01 0.343195D+00 0.108326D+00 -0.295123D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00 47 0.490723D-02 0.905674D-01 0.758840D-01 -0.902554D-01 0.000000D+00 48 0.000000D+00 0.115899D-02 -0.594607D-03 -0.273811D-02 0.000000D+00 49 0.115899D-02 0.468872D-01 -0.150872D-01 -0.694748D-01 0.000000D+00 50 0.594607D-03 0.150872D-01 0.137702D-01 -0.244691D-01 0.000000D+00 51 0.273811D-02 0.694748D-01 -0.244691D-01 -0.935939D-01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01 53 0.733595D-03 0.245234D-01 -0.209661D-01 -0.300936D-01 0.000000D+00 54 0.577498D-04 0.481999D-02 -0.451550D-03 -0.813884D-02 0.000000D+00 55 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00 56 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00 57 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00 58 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 60 0.511469D-02 0.932965D-01 0.116381D+00 0.331554D-01 0.000000D+00 6 7 8 9 10 6 0.100000D+01 7 0.248362D+00 0.100000D+01 8 0.000000D+00 0.000000D+00 0.100000D+01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 11 0.000000D+00 0.373151D-01 -0.115028D-01 0.607932D-01 0.000000D+00 12 0.373151D-01 0.363558D+00 -0.719676D-01 0.380356D+00 0.000000D+00 13 0.115028D-01 0.719676D-01 0.193522D+00 0.986482D-01 0.000000D+00 14 -0.607932D-01 -0.380356D+00 0.986482D-01 -0.309177D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00 16 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00 17 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00 18 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00 19 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 21 0.000000D+00 0.379395D-03 0.768273D-03 0.664332D-03 0.000000D+00 22 0.379395D-03 0.248323D-01 0.303413D-01 0.262364D-01 0.000000D+00 23 -0.768273D-03 -0.303413D-01 -0.303857D-01 -0.345246D-01 0.000000D+00 24 -0.664332D-03 -0.262364D-01 -0.345246D-01 -0.203131D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.954059D-02 26 0.611774D-01 0.486379D+00 -0.355456D+00 -0.299245D+00 0.000000D+00 27 0.526789D-02 0.952947D-01 -0.739469D-01 0.986247D-01 0.000000D+00 28 0.109519D-04 0.173132D-02 0.237371D-02 0.203723D-02 0.000000D+00 29 0.000000D+00 0.247945D-05 0.108466D-05 0.891836D-05 0.000000D+00 30 0.247945D-05 0.157362D-02 0.377339D-03 0.310257D-02 0.000000D+00 31 -0.108466D-05 -0.377339D-03 0.431168D-03 -0.765021D-03 0.000000D+00 32 -0.891836D-05 -0.310257D-02 -0.765021D-03 -0.576598D-02 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.247495D-04 0.165607D-04 0.597353D-04 0.000000D+00 36 0.000000D+00 -0.165607D-04 -0.330678D-05 -0.401293D-04 0.000000D+00 37 0.000000D+00 -0.597353D-04 -0.401293D-04 -0.136930D-03 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.781844D-05 39 0.000000D+00 0.242135D-04 0.255117D-04 0.491560D-04 0.000000D+00 40 0.559277D-05 0.115063D-02 -0.324242D-03 0.210716D-02 0.000000D+00 41 0.000000D+00 0.174863D-05 0.000000D+00 0.442394D-05 0.000000D+00 42 0.000000D+00 0.104784D-02 0.166396D-02 -0.194394D-02 0.000000D+00 43 0.104784D-02 0.442500D-01 0.439031D-01 -0.512901D-01 0.000000D+00 44 -0.166396D-02 -0.439031D-01 -0.296908D-01 0.556056D-01 0.000000D+00 45 0.194394D-02 0.512901D-01 0.556056D-01 -0.470554D-01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.179063D-01 47 0.648275D-04 0.518029D-02 0.684169D-02 -0.540356D-02 0.000000D+00 48 0.000000D+00 0.118780D-03 0.897748D-04 -0.335412D-03 0.000000D+00 49 0.118780D-03 0.129682D-01 0.572733D-02 -0.213982D-01 0.000000D+00 50 -0.897748D-04 -0.572733D-02 0.206385D-02 0.100423D-01 0.000000D+00 51 0.335412D-03 0.213982D-01 0.100423D-01 -0.327678D-01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02 53 0.747903D-03 0.248392D-01 -0.379959D-02 -0.369122D-01 0.000000D+00 54 0.326131D-05 0.830279D-03 0.428411D-03 -0.150942D-02 0.000000D+00 55 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00 56 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00 57 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00 58 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01 60 0.855323D-04 0.616121D-02 0.102420D-01 0.321137D-03 0.000000D+00 11 12 13 14 15 11 0.100000D+01 12 0.248362D+00 0.100000D+01 13 0.000000D+00 0.000000D+00 0.100000D+01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 16 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00 17 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00 18 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00 19 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 21 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00 22 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00 23 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00 24 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01 26 0.531595D-02 0.959187D-01 -0.331767D-01 -0.119449D+00 0.000000D+00 27 0.610287D-01 0.485781D+00 -0.439215D+00 0.150501D+00 0.000000D+00 28 0.840987D-04 0.609625D-02 0.953924D-02 0.345721D-02 0.000000D+00 29 0.000000D+00 0.125704D-02 0.863692D-03 0.288761D-02 0.000000D+00 30 0.125704D-02 0.491294D-01 0.212383D-01 0.710067D-01 0.000000D+00 31 -0.863692D-03 -0.212383D-01 0.100286D-01 -0.336456D-01 0.000000D+00 32 -0.288761D-02 -0.710067D-01 -0.336456D-01 -0.923963D-01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.200922D-01 34 0.000000D+00 0.296951D-05 0.449440D-05 0.967947D-05 0.000000D+00 35 0.296951D-05 0.173392D-02 0.144120D-02 0.310388D-02 0.000000D+00 36 -0.449440D-05 -0.144120D-02 -0.653971D-03 -0.265596D-02 0.000000D+00 37 -0.967947D-05 -0.310388D-02 -0.265596D-02 -0.514082D-02 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.579254D-03 39 0.232638D-05 0.677222D-03 0.819016D-03 0.100368D-02 0.000000D+00 40 0.132621D-02 0.364447D-01 -0.704847D-02 0.520617D-01 0.000000D+00 41 0.000000D+00 0.191859D-03 0.106210D-03 0.379885D-03 0.000000D+00 42 0.000000D+00 0.211760D-05 0.387622D-05 -0.668473D-05 0.000000D+00 43 0.211760D-05 0.144572D-02 0.144828D-02 -0.249764D-02 0.000000D+00 44 -0.387622D-05 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0.223802D-02 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.982192D-02 60 0.114654D-04 0.178039D-02 0.303628D-02 -0.104511D-02 0.000000D+00 16 17 18 19 20 16 0.100000D+01 17 0.248362D+00 0.100000D+01 18 0.000000D+00 0.000000D+00 0.100000D+01 19 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 21 0.000000D+00 0.356474D-01 0.555212D-01 -0.203648D-01 0.000000D+00 22 0.356474D-01 0.354146D+00 0.356945D+00 -0.130925D+00 0.000000D+00 23 -0.555212D-01 -0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00 24 0.203648D-01 0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 26 0.794271D-04 0.588177D-02 -0.465100D-02 -0.864138D-02 0.000000D+00 27 0.511469D-02 0.932965D-01 -0.116381D+00 -0.331554D-01 0.000000D+00 28 0.503522D-02 0.922542D-01 0.119236D+00 0.119301D-01 0.000000D+00 29 0.000000D+00 0.295675D-01 -0.110071D-01 0.480731D-01 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-0.676765D-05 -0.101874D-05 0.158911D+02 56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.179413D-02 0.000000D+00 0.661029D-03 0.107480D-03 0.000000D+00 58 0.337016D-02 0.000000D+00 0.810069D-03 0.384426D-03 0.000000D+00 59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.242052D+00 -0.829415D-01 0.000000D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs PRISM was handed 100632849 working-precision words and 418 shell-pairs IPart= 6 NShTot= 400 NBatch= 20 AvBLen= 20.0 IPart= 7 NShTot= 380 NBatch= 19 AvBLen= 20.0 IPart= 5 NShTot= 420 NBatch= 21 AvBLen= 20.0 IPart= 3 NShTot= 560 NBatch= 28 AvBLen= 20.0 IPart= 2 NShTot= 580 NBatch= 29 AvBLen= 20.0 IPart= 1 NShTot= 700 NBatch= 35 AvBLen= 20.0 IPart= 0 NShTot= 760 NBatch= 38 AvBLen= 20.0 IPart= 4 NShTot= 480 NBatch= 24 AvBLen= 20.0 ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 -0.140200D-01 -0.162277D+00 0.198059D+02 4 0.471856D-01 0.541674D+00 -0.201550D-01 0.199906D+02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635086D+00 0.000000D+00 7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00 8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00 9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864170D-01 0.000000D+00 12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00 13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00 14 -0.885226D-01 -0.122831D+01 0.130933D+01 -0.108327D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00 16 0.000000D+00 0.906582D-02 -0.469286D-02 0.245612D-01 0.000000D+00 17 0.906582D-02 0.408892D+00 -0.126001D+00 0.659039D+00 0.000000D+00 18 0.469286D-02 0.126001D+00 0.117466D+00 0.218469D+00 0.000000D+00 19 -0.245612D-01 -0.659039D+00 0.218469D+00 -0.982558D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00 21 0.000000D+00 0.469378D-01 0.358494D-01 0.105288D+00 0.000000D+00 22 0.479473D-01 0.105816D+01 0.512786D+00 0.149562D+01 0.000000D+00 23 -0.367261D-01 -0.511730D+00 0.156875D+00 -0.793536D+00 0.000000D+00 24 -0.107534D+00 -0.150337D+01 -0.800086D+00 -0.189795D+01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 26 0.158720D+00 0.162462D+01 -0.205470D+01 -0.123208D+00 0.000000D+00 27 0.245396D-02 0.110068D+00 -0.138670D+00 0.119276D+00 0.000000D+00 28 0.242611D-02 0.109131D+00 0.843140D-01 0.160840D+00 0.000000D+00 29 0.000000D+00 0.215133D-05 -0.179533D-05 0.881093D-05 0.000000D+00 30 0.233225D-05 0.490459D-02 -0.217654D-02 0.107006D-01 0.000000D+00 31 0.194760D-05 0.217389D-02 0.580867D-03 0.481102D-02 0.000000D+00 32 -0.954726D-05 -0.106180D-01 0.477909D-02 -0.219088D-01 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.137554D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.132427D-03 -0.219563D-05 0.348641D-03 0.000000D+00 36 0.000000D+00 -0.222384D-05 0.407313D-04 -0.716611D-05 0.000000D+00 37 0.000000D+00 -0.353709D-03 0.456794D-05 -0.893923D-03 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358946D-04 39 0.000000D+00 0.429729D-03 0.194183D-03 0.958797D-03 0.000000D+00 40 0.197281D-05 0.153863D-02 -0.130800D-02 0.304155D-02 0.000000D+00 41 0.000000D+00 0.565582D-05 0.000000D+00 0.153446D-04 0.000000D+00 42 0.275498D-05 0.871284D+00 0.323715D+00 -0.141808D+01 0.000000D+00 43 0.933083D+00 0.574658D+01 0.136322D+01 -0.612848D+01 0.000000D+00 44 -0.347853D+00 -0.152593D+01 0.257206D+01 0.202384D+01 0.000000D+00 45 0.151877D+01 0.640715D+01 0.191743D+01 -0.543708D+01 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 47 0.154126D+00 0.151331D+01 0.118850D+01 -0.148115D+01 0.000000D+00 48 0.000000D+00 0.309959D-01 -0.160574D-01 -0.740495D-01 0.000000D+00 49 0.354103D-01 0.793816D+00 -0.231531D+00 -0.117078D+01 0.000000D+00 50 0.183587D-01 0.286408D+00 0.216234D+00 -0.458516D+00 0.000000D+00 51 0.846188D-01 0.119742D+01 -0.385600D+00 -0.160640D+01 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 53 0.226866D-01 0.393415D+00 -0.318172D+00 -0.471576D+00 0.000000D+00 54 0.174398D-02 0.794214D-01 -0.652835D-02 -0.132540D+00 0.000000D+00 55 0.117638D-04 0.109966D+01 0.135329D+01 0.122499D+01 0.000000D+00 56 0.112736D+01 0.677080D+01 0.528006D+01 0.504835D+01 0.000000D+00 57 -0.139025D+01 -0.568100D+01 -0.193968D+01 -0.531651D+01 0.000000D+00 58 -0.125271D+01 -0.481344D+01 -0.484556D+01 -0.814097D+00 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 60 0.161141D+00 0.162216D+01 0.194096D+01 0.647072D+00 0.000000D+00 6 7 8 9 10 6 0.474100D+02 7 0.760903D+01 0.189070D+02 8 0.891185D-01 0.104080D+01 0.190332D+02 9 0.504368D-01 0.585976D+00 -0.136843D+00 0.191747D+02 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02 11 0.166037D-04 0.115330D+01 -0.352422D+00 0.188065D+01 0.000000D+00 12 0.115691D+01 0.681260D+01 -0.104291D+01 0.728290D+01 0.000000D+00 13 0.360069D+00 0.169456D+01 0.341422D+01 0.220330D+01 0.000000D+00 14 -0.188531D+01 -0.717749D+01 0.150680D+01 -0.602559D+01 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 16 0.000000D+00 0.479473D-01 0.367261D-01 0.107534D+00 0.000000D+00 17 0.469378D-01 0.105816D+01 0.511730D+00 0.150337D+01 0.000000D+00 18 -0.358494D-01 -0.512786D+00 0.156875D+00 -0.800086D+00 0.000000D+00 19 -0.105288D+00 -0.149562D+01 -0.793536D+00 -0.189795D+01 0.000000D+00 20 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52 53 54 55 51 -0.141264D+02 52 0.000000D+00 -0.135294D+02 53 -0.123913D+01 0.000000D+00 -0.118264D+02 54 0.501596D+01 0.000000D+00 -0.188487D+01 -0.105976D+02 55 -0.308691D-03 0.000000D+00 -0.740178D-04 -0.903379D-05 -0.314102D+02 56 -0.579440D-01 0.000000D+00 -0.127885D-01 -0.341579D-02 -0.766791D+01 57 0.507755D-01 0.000000D+00 0.153522D-01 0.204003D-02 0.105005D+00 58 0.940178D-01 0.000000D+00 0.184192D-01 0.663300D-02 -0.202337D-01 59 0.000000D+00 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.285564D-01 0.000000D+00 -0.423604D-02 -0.388872D-02 -0.188217D+01 56 57 58 59 60 56 -0.183262D+02 57 0.122530D+01 -0.173711D+02 58 -0.233511D+00 -0.701377D-01 -0.176597D+02 59 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02 60 -0.780010D+01 -0.626186D+01 0.223570D+01 0.000000D+00 -0.133017D+02 SVDSVc IR=1 SVDSVc V= 4.98D+00 4.54D+00 4.07D+00 3.82D+00 3.77D+00 3.38D+00 2.98D+00 2.67D+00 2.39D+00 2.34D+00 SVDSVc V= 1.98D+00 1.96D+00 1.93D+00 1.88D+00 1.85D+00 8.08D-01 7.06D-01 6.85D-01 6.42D-01 6.29D-01 SVDSVc V= 5.96D-01 5.67D-01 4.47D-01 4.32D-01 3.86D-01 SVDSVc IR=2 SVDSVc V= 2.69D+00 2.36D+00 2.19D+00 1.52D+00 1.20D+00 SVDSVc IR=3 SVDSVc V= 3.03D+00 2.44D+00 1.68D+00 1.55D+00 1.35D+00 SVDSVc IR=4 SVDSVc V= 4.65D+00 4.39D+00 4.11D+00 3.63D+00 3.31D+00 3.04D+00 2.90D+00 2.85D+00 2.70D+00 2.50D+00 SVDSVc V= 2.00D+00 1.94D+00 1.88D+00 1.85D+00 1.85D+00 8.55D-01 8.10D-01 7.19D-01 6.42D-01 5.98D-01 SVDSVc V= 5.81D-01 5.25D-01 4.98D-01 3.90D-01 3.63D-01 TstOVc: Largest diagonal error= 4.22D-15 IB=4 I= 60. TstOVc: Largest same sym error= 1.88D-15 IB=4 I= 57 J= 56. TstOVc: Largest diff sym error= 3.67D-16 IB=4 JB=1 I= 60 J= 24. Orthogonalized basis functions: 1 2 3 4 5 1 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638217D-02 2 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269624D-01 3 -0.209278D-01 0.120511D-02 0.213806D+00 -0.690525D-01 -0.294840D-01 4 0.107047D+00 -0.143464D+00 -0.389470D-01 -0.700541D-01 -0.174217D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.545309D-01 -0.786279D-02 -0.551324D-01 -0.179465D-01 0.410776D-01 7 0.210546D+00 -0.208137D-01 -0.133880D+00 -0.425182D-01 0.105875D+00 8 0.878976D-01 -0.212544D-01 0.539543D-02 0.200546D+00 -0.166830D+00 9 0.730159D-01 -0.918880D-01 0.665933D-01 -0.130797D+00 -0.139740D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.544828D-01 -0.172588D-01 0.400916D-01 -0.633126D-01 0.381483D-02 12 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231533D-01 13 0.108981D+00 -0.454256D-01 -0.421833D-01 0.170090D+00 -0.179043D+00 14 -0.356932D-01 0.500562D-01 0.168253D+00 0.995222D-01 -0.706072D-02 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638217D-02 17 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269624D-01 18 0.209278D-01 -0.120511D-02 -0.213806D+00 0.690525D-01 0.294840D-01 19 -0.107047D+00 0.143464D+00 0.389470D-01 0.700541D-01 0.174217D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.545309D-01 -0.786279D-02 -0.551324D-01 -0.179465D-01 0.410776D-01 22 0.210546D+00 -0.208137D-01 -0.133880D+00 -0.425182D-01 0.105875D+00 23 -0.878976D-01 0.212544D-01 -0.539543D-02 -0.200546D+00 0.166830D+00 24 -0.730159D-01 0.918880D-01 -0.665933D-01 0.130797D+00 0.139740D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715917D-01 0.200939D+00 27 0.730566D-01 0.508522D-02 0.125955D+00 -0.173433D+00 0.116399D+00 28 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715917D-01 0.200939D+00 29 0.152468D-01 0.717978D-01 0.390114D-01 0.232067D-01 0.120984D-01 30 0.662662D-01 0.234589D+00 0.104437D+00 0.577304D-01 0.227445D-01 31 0.123525D-01 0.519575D-01 -0.153656D+00 0.581693D-01 0.349418D-01 32 -0.386802D-01 0.538100D-01 -0.735748D-01 -0.139612D+00 -0.149999D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360341D-01 -0.534468D-01 35 0.319426D-01 0.233210D+00 -0.924880D-01 -0.845575D-01 -0.125243D+00 36 -0.178696D-03 -0.449688D-01 -0.804336D-01 0.221796D-01 0.579420D-01 37 -0.214817D-01 -0.594250D-01 -0.951563D-03 -0.103903D+00 -0.115228D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386120D-01 -0.262894D-01 40 0.329950D-01 0.126642D+00 0.151111D+00 -0.203219D-01 -0.187016D-01 41 0.100472D-01 0.125340D+00 -0.465111D-01 -0.118584D+00 -0.159782D+00 42 0.152468D-01 0.717978D-01 0.390114D-01 0.232067D-01 0.120984D-01 43 0.662662D-01 0.234589D+00 0.104437D+00 0.577304D-01 0.227445D-01 44 -0.123525D-01 -0.519575D-01 0.153656D+00 -0.581693D-01 -0.349418D-01 45 0.386802D-01 -0.538100D-01 0.735748D-01 0.139612D+00 0.149999D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.329950D-01 0.126642D+00 0.151111D+00 -0.203219D-01 -0.187016D-01 48 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360341D-01 -0.534468D-01 49 0.319426D-01 0.233210D+00 -0.924880D-01 -0.845575D-01 -0.125243D+00 50 0.178696D-03 0.449688D-01 0.804336D-01 -0.221796D-01 -0.579420D-01 51 0.214817D-01 0.594250D-01 0.951563D-03 0.103903D+00 0.115228D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386120D-01 -0.262894D-01 54 0.100472D-01 0.125340D+00 -0.465111D-01 -0.118584D+00 -0.159782D+00 55 0.544828D-01 -0.172588D-01 0.400916D-01 -0.633126D-01 0.381483D-02 56 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231533D-01 57 -0.108981D+00 0.454256D-01 0.421833D-01 -0.170090D+00 0.179043D+00 58 0.356932D-01 -0.500562D-01 -0.168253D+00 -0.995222D-01 0.706072D-02 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.730566D-01 0.508522D-02 0.125955D+00 -0.173433D+00 0.116399D+00 6 7 8 9 10 1 0.318133D-01 0.539232D-01 -0.706316D-01 -0.180361D-01 0.276735D-01 2 0.536502D-01 0.737772D-01 -0.745104D-01 -0.240356D-01 0.205274D-01 3 0.122484D+00 -0.190106D-01 0.825214D-01 0.375568D-01 0.322258D+00 4 -0.969028D-02 -0.221333D-01 0.681882D-02 0.286448D+00 -0.962101D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286869D-01 -0.405100D-01 7 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129800D-01 8 0.234395D-01 -0.116138D-01 -0.911609D-01 -0.446448D-02 -0.298641D+00 9 0.956031D-02 -0.185567D+00 0.122895D+00 -0.260271D+00 0.181483D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.397135D-01 -0.505218D-01 -0.259719D-01 -0.417133D-02 0.560021D-01 12 0.758247D-01 -0.645730D-01 -0.396722D-01 -0.152967D-02 0.235294D-01 13 -0.362307D-01 0.219319D-01 0.132250D+00 0.505349D-01 0.262656D+00 14 0.154798D+00 0.847730D-01 -0.143982D+00 0.286911D+00 0.365288D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.318133D-01 0.539232D-01 -0.706316D-01 -0.180361D-01 0.276735D-01 17 0.536502D-01 0.737772D-01 -0.745104D-01 -0.240356D-01 0.205274D-01 18 -0.122484D+00 0.190106D-01 -0.825214D-01 -0.375568D-01 -0.322258D+00 19 0.969028D-02 0.221333D-01 -0.681882D-02 -0.286448D+00 0.962101D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286869D-01 -0.405100D-01 22 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129800D-01 23 -0.234395D-01 0.116138D-01 0.911609D-01 0.446448D-02 0.298641D+00 24 -0.956031D-02 0.185567D+00 -0.122895D+00 0.260271D+00 -0.181483D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 -0.678034D-01 0.130781D+00 0.284189D-01 0.171511D+00 0.191718D+00 27 0.998869D-01 -0.356858D-01 -0.158136D+00 0.501553D-01 -0.229040D+00 28 -0.678034D-01 0.130781D+00 0.284189D-01 0.171511D+00 0.191718D+00 29 -0.602673D-01 -0.623712D-01 0.452579D-01 -0.977387D-01 0.272573D-01 30 -0.106342D+00 -0.753148D-01 0.565882D-01 -0.730638D-01 0.120340D-01 31 0.127382D+00 -0.219271D+00 -0.237486D+00 -0.811390D-01 0.131223D+00 32 -0.144202D+00 -0.133805D+00 -0.519347D-01 0.273707D+00 -0.445552D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.435608D-01 -0.274901D-01 -0.291845D-01 0.267822D-01 0.333369D-01 35 0.883650D-01 -0.271832D-01 -0.191826D-01 0.642884D-02 0.181831D-01 36 0.268440D+00 0.424368D-01 0.280828D+00 0.160538D-01 -0.121938D+00 37 0.333176D-01 0.348300D+00 -0.713529D-01 -0.149344D+00 0.678970D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.225673D+00 -0.399312D-02 0.223413D+00 0.693619D-01 -0.849289D-01 40 -0.166971D+00 0.829419D-01 0.217229D+00 0.744069D-01 -0.145848D+00 41 0.298884D-01 0.215051D+00 -0.140182D+00 -0.137311D+00 0.508176D-01 42 -0.602673D-01 -0.623712D-01 0.452579D-01 -0.977387D-01 0.272573D-01 43 -0.106342D+00 -0.753148D-01 0.565882D-01 -0.730638D-01 0.120340D-01 44 -0.127382D+00 0.219271D+00 0.237486D+00 0.811390D-01 -0.131223D+00 45 0.144202D+00 0.133805D+00 0.519347D-01 -0.273707D+00 0.445552D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 -0.166971D+00 0.829419D-01 0.217229D+00 0.744069D-01 -0.145848D+00 48 0.435608D-01 -0.274901D-01 -0.291845D-01 0.267822D-01 0.333369D-01 49 0.883650D-01 -0.271832D-01 -0.191826D-01 0.642884D-02 0.181831D-01 50 -0.268440D+00 -0.424368D-01 -0.280828D+00 -0.160538D-01 0.121938D+00 51 -0.333176D-01 -0.348300D+00 0.713529D-01 0.149344D+00 -0.678970D-03 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.225673D+00 -0.399312D-02 0.223413D+00 0.693619D-01 -0.849289D-01 54 0.298884D-01 0.215051D+00 -0.140182D+00 -0.137311D+00 0.508176D-01 55 0.397135D-01 -0.505218D-01 -0.259719D-01 -0.417133D-02 0.560021D-01 56 0.758247D-01 -0.645730D-01 -0.396722D-01 -0.152967D-02 0.235294D-01 57 0.362307D-01 -0.219319D-01 -0.132250D+00 -0.505349D-01 -0.262656D+00 58 -0.154798D+00 -0.847730D-01 0.143982D+00 -0.286911D+00 -0.365288D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.998869D-01 -0.356858D-01 -0.158136D+00 0.501553D-01 -0.229040D+00 11 12 13 14 15 1 0.395542D+00 -0.312290D+00 -0.174631D+00 -0.197999D+00 0.384660D+00 2 0.330740D-01 -0.166405D-01 -0.187582D-03 0.194481D-01 -0.654440D-01 3 0.523433D-01 0.113554D+00 -0.641410D-01 -0.523362D-01 -0.269220D-01 4 -0.339815D-01 0.302677D-02 -0.113899D+00 0.685275D-01 0.514406D-01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.398864D-01 0.540298D+00 -0.786895D-02 -0.356654D+00 0.235049D+00 7 0.176433D-02 0.270447D-01 -0.202830D-02 0.363120D-01 -0.424380D-01 8 -0.721307D-01 0.295732D-01 0.456345D-01 0.275199D-01 -0.227761D-01 9 0.103109D+00 0.314480D-02 -0.563753D-01 -0.180135D-01 -0.517353D-01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 -0.313183D+00 -0.201919D+00 0.464025D+00 -0.200229D+00 0.283721D+00 12 -0.256721D-01 -0.946595D-02 0.540721D-03 0.250228D-01 -0.477565D-01 13 -0.377713D-01 0.245547D-01 0.185736D-01 0.619343D-02 -0.569632D-01 14 -0.771888D-01 0.124967D+00 -0.258432D-01 -0.186990D-01 0.205551D-01 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.395542D+00 -0.312290D+00 -0.174631D+00 -0.197999D+00 0.384660D+00 17 0.330740D-01 -0.166405D-01 -0.187582D-03 0.194481D-01 -0.654440D-01 18 -0.523433D-01 -0.113554D+00 0.641410D-01 0.523362D-01 0.269220D-01 19 0.339815D-01 -0.302677D-02 0.113899D+00 -0.685275D-01 -0.514406D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.398864D-01 0.540298D+00 -0.786895D-02 -0.356654D+00 0.235049D+00 22 0.176433D-02 0.270447D-01 -0.202830D-02 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0.000000D+00 0.000000D+00 39 -0.691316D-01 0.497612D-02 -0.177316D+00 -0.196237D+00 -0.593642D-01 40 0.841966D-01 -0.975189D-01 -0.225556D+00 0.222617D+00 0.430866D-01 41 0.269345D+00 0.138547D+00 -0.170480D+00 -0.213403D+00 -0.259636D-01 42 -0.686337D-01 0.838848D-02 0.761852D-01 -0.167852D+00 -0.484621D-01 43 0.294458D+00 -0.455767D-01 -0.354430D+00 0.930605D+00 0.248255D+00 44 0.107619D-01 -0.128218D+00 -0.173143D+00 -0.300008D+00 -0.720345D-01 45 0.383654D+00 0.182445D+00 -0.340494D+00 -0.369303D+00 0.286194D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 -0.841966D-01 0.975189D-01 0.225556D+00 -0.222617D+00 -0.430866D-01 48 -0.532464D-01 -0.398179D-01 0.625458D-01 0.168028D+00 0.297936D-01 49 0.245526D+00 0.179106D+00 -0.327593D+00 -0.934179D+00 -0.167351D+00 50 0.171280D+00 0.959495D-01 0.303861D-02 -0.309300D+00 -0.307448D-01 51 -0.155775D+00 -0.557772D-01 0.617108D-01 -0.345474D+00 -0.768162D-01 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.691316D-01 -0.497612D-02 0.177316D+00 0.196237D+00 0.593642D-01 54 -0.269345D+00 -0.138547D+00 0.170480D+00 0.213403D+00 0.259636D-01 55 -0.288325D-01 0.146538D+00 0.610026D-02 0.454383D-01 -0.154100D+00 56 0.933568D-01 -0.714209D+00 -0.282557D-01 -0.263605D+00 0.850446D+00 57 0.467901D+00 -0.231823D+00 0.197232D+00 0.669724D-01 -0.319039D+00 58 -0.158361D-01 0.549512D-01 0.581171D+00 -0.819925D-01 0.128614D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.375902D+00 0.468411D+00 0.213415D-02 0.632562D-01 -0.125155D+00 NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. StAtR1: I= 1 I1= 1 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 2 I1= 2 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 3 I1= 3 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 4 I1= 4 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 5 I1= 5 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 6 I1= 6 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 7 I1= 7 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 8 I1= 8 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 9 I1= 9 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 10 I1= 10 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 11 I1= 11 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 12 I1= 12 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 13 I1= 13 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 14 I1= 14 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 15 I1= 15 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 16 I1= 16 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 17 I1= 17 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 18 I1= 18 IA= 1 C= 1.0 OKShel=T S 1 StAtR1: I= 19 I1= 19 IA= 6 C= 6.0 OKShel=TTT SSP 222 StAtR1: I= 20 I1= 20 IA= 1 C= 1.0 OKShel=T S 1 I= 1 IA= 6 I1= 1 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 2 IA= 6 I1= 2 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 3 IA= 6 I1= 3 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 4 IA= 6 I1= 4 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 5 IA= 6 I1= 5 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 6 IA= 1 I1= 6 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 7 IA= 1 I1= 7 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 8 IA= 1 I1= 8 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 9 IA= 6 I1= 9 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 10 IA= 6 I1= 10 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 11 IA= 1 I1= 11 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 12 IA= 1 I1= 12 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 13 IA= 1 I1= 13 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 14 IA= 6 I1= 14 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 15 IA= 1 I1= 15 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 16 IA= 6 I1= 16 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 17 IA= 1 I1= 17 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 18 IA= 1 I1= 18 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 I= 19 IA= 6 I1= 19 NAtG=20 NE= 6 C= 6.000 Err=-5.97D-12 I= 20 IA= 1 I1= 20 NAtG=16 NE= 1 C= 1.000 Err=-2.32D-12 Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. Pruned ( 75, 302) grid will be used in CalDFT. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. IGWInf( 1) = 32 (NGWInf) IGWInf( 2) = 20 (NAtomA) IGWInf( 3) = 4 (IRadAn) IGWInf( 4) = -1 (IRanWt) IGWInf( 5) = 0 (IRanGd) IGWInf( 6) = 2 (IRType) IGWInf( 7) = 1260 (NRdTot) IGWInf( 8) = 160388 (NGWTot) IGWInf( 9) = 160388 (LGWBtD) IGWInf(10) = 4 (NAtBtD) IGWInf(11) = 5 (NIRBtD) IGWInf(12) = 2 (NRRBtD) IGWInf(13) = 1 (NClRep) IGWInf(14) = 0 (ICntr3) IGWInf(15) = 0 (IPFlag) IGWInf(16) = 1 (IGet) IGWInf(17) = 1 IGWInf(18) = 59 IGWInf(19) = 59 IGWInf(20) = 59 IGWInf(21) = 59 IGWInf(22) = 59 IGWInf(23) = 20 IGWInf(24) = 20 IGWInf(25) = 0 IGWInf(26) = 0 IGWInf(27) = 0 IGWInf(28) = 0 IGWInf(29) = 0 IGWInf(30) = 0 IGWInf(31) = 0 IGWInf(32) = 0 IAtBtD: 1 2 3 4 5 1 0 62 124 186 248 2 1 2 3 4 5 3 0 7900 15800 23700 31600 4 62 62 62 62 62 6 7 8 9 10 1 310 373 436 499 562 2 6 7 8 9 10 3 39500 47522 55544 63566 71466 4 63 63 63 63 63 11 12 13 14 15 1 625 689 753 817 880 2 11 12 13 14 15 3 79512 87680 95848 104016 111916 4 64 64 64 63 64 16 17 18 19 20 1 944 1007 1071 1135 1197 2 16 17 18 19 20 3 120084 128130 136298 144466 152366 4 63 64 64 62 63 Leave Link 302 at Sat Oct 31 14:48:27 2009, MaxMem= 805306368 cpu: 2.1 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv will not compute anything. Fermi contact integrals: 1 2 3 4 5 1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02 3 0.000000D+00 -0.530818D-01 -0.214442D-02 -0.124949D-03 0.103983D-02 4 0.000000D+00 0.194700D-01 0.251041D-02 0.653809D-03 0.304755D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03 8 0.530818D-01 0.000000D+00 -0.110064D-01 0.103983D-02 0.635621D-03 9 -0.194700D-01 0.000000D+00 0.581696D-01 0.304755D-02 0.549626D-03 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02 13 0.214442D-02 0.110064D-01 0.000000D+00 0.418412D-01 0.348464D-02 14 -0.251041D-02 -0.581696D-01 0.000000D+00 0.377641D-01 0.675984D-03 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01 18 0.124949D-03 -0.103983D-02 -0.418412D-01 0.000000D+00 0.530818D-01 19 -0.653809D-03 -0.304755D-02 -0.377641D-01 0.000000D+00 -0.194700D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00 23 -0.103983D-02 -0.635621D-03 -0.348464D-02 -0.530818D-01 0.000000D+00 24 -0.304755D-02 -0.549626D-03 -0.675984D-03 0.194700D-01 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05 27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04 28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03 31 0.000000D+00 0.000000D+00 -0.756778D-03 0.105060D-01 0.144553D-02 32 0.000000D+00 -0.574194D-05 -0.253016D-02 -0.458845D-01 -0.168876D-02 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04 36 0.000000D+00 0.000000D+00 -0.292034D-05 -0.519017D-03 0.701701D-04 37 0.000000D+00 0.000000D+00 -0.628945D-05 -0.239002D-02 -0.262166D-03 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03 40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04 41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05 44 -0.105060D-01 -0.144553D-02 -0.247565D-05 0.000000D+00 0.000000D+00 45 0.458845D-01 0.168876D-02 0.426938D-05 0.000000D+00 0.574194D-05 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00 50 0.519017D-03 -0.701701D-04 0.000000D+00 0.000000D+00 0.000000D+00 51 0.239002D-02 0.262166D-03 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00 54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01 57 -0.418412D-01 -0.348464D-02 -0.831776D-03 -0.214442D-02 -0.110064D-01 58 -0.377641D-01 -0.675984D-03 0.286808D-03 0.251041D-02 0.581696D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02 6 7 8 9 10 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00 3 -0.794270D-02 -0.340046D-04 0.207983D-04 0.000000D+00 0.000000D+00 4 -0.794699D-03 0.286991D-04 0.386424D-04 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00 8 -0.971351D-01 -0.505032D-02 0.252241D-05 0.000000D+00 0.000000D+00 9 -0.817743D-01 0.673572D-02 0.216485D-05 0.574194D-05 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05 13 -0.227721D-02 -0.119803D+00 0.444223D-04 0.756778D-03 0.292034D-05 14 -0.819884D-02 0.410516D-01 0.160995D-04 0.253016D-02 0.628945D-05 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.127516D-04 0.373366D-02 0.365540D-02 0.281283D-01 0.965191D-03 18 -0.207983D-04 -0.782002D-02 0.794270D-02 -0.105060D-01 0.519017D-03 19 -0.386424D-04 -0.222782D-02 0.794699D-03 0.458845D-01 0.239002D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.141086D-04 0.733850D-01 0.868373D-03 0.884461D-04 23 -0.252241D-05 -0.482697D-04 0.971351D-01 -0.144553D-02 -0.701701D-04 24 -0.216485D-05 -0.151349D-05 0.817743D-01 0.168876D-02 0.262166D-03 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.628247D+00 0.202317D-02 0.000000D+00 0.000000D+00 0.000000D+00 27 0.202317D-02 0.628247D+00 0.000000D+00 0.100372D-02 0.418796D-05 28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03 29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01 31 0.000000D+00 -0.842362D-03 0.804907D-03 0.000000D+00 0.443157D-01 32 0.000000D+00 -0.983809D-03 -0.398679D-03 0.000000D+00 0.518684D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00 36 0.000000D+00 0.000000D+00 0.538982D-03 -0.443157D-01 0.000000D+00 37 0.000000D+00 -0.108508D-05 -0.746473D-03 -0.518684D-01 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.470273D-02 0.522728D-02 0.588881D-01 40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02 41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.321682D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 44 -0.804907D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 45 0.398679D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.984638D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.330450D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 50 -0.538982D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 51 0.746473D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.470273D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 54 0.108480D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 56 0.137867D-04 0.000000D+00 0.393366D-02 0.128636D-05 0.000000D+00 57 -0.444223D-04 -0.333745D-05 0.227721D-02 -0.247565D-05 0.000000D+00 58 -0.160995D-04 0.114878D-05 0.819884D-02 0.426938D-05 0.000000D+00 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 0.000000D+00 0.202317D-02 0.000000D+00 0.000000D+00 11 12 13 14 15 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 0.281283D-01 0.353022D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.105060D-01 0.498311D-02 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.458845D-01 -0.592685D-02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.868373D-03 0.966281D-05 8 0.000000D+00 0.000000D+00 0.000000D+00 0.144553D-02 0.264768D-04 9 0.000000D+00 0.136022D-05 0.000000D+00 -0.168876D-02 -0.209114D-04 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 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0.628247D+00 0.226539D-02 0.000000D+00 0.000000D+00 41 0.104761D-01 0.226539D-02 0.628247D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 43 0.000000D+00 0.000000D+00 0.000000D+00 0.215555D+00 0.729161D-01 44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.123539D+00 45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.252183D-01 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.000000D+00 0.000000D+00 0.000000D+00 0.582581D-01 0.628247D+00 48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.000000D+00 0.000000D+00 0.000000D+00 0.410850D-01 0.472243D-02 50 0.000000D+00 0.000000D+00 0.000000D+00 0.443157D-01 0.922320D-02 51 0.000000D+00 0.000000D+00 0.000000D+00 0.518684D-01 0.379039D-02 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 0.000000D+00 0.000000D+00 0.522728D-02 0.248155D-03 54 0.000000D+00 0.000000D+00 0.000000D+00 0.542436D-02 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-0.766440D-03 0.000000D+00 0.675984D-03 0.151349D-05 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.314525D-03 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.831776D-03 0.333745D-05 14 0.000000D+00 0.000000D+00 0.000000D+00 -0.286808D-03 -0.114878D-05 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.134744D-02 0.129396D-04 18 0.000000D+00 0.000000D+00 0.000000D+00 0.214442D-02 0.340046D-04 19 0.000000D+00 0.000000D+00 0.000000D+00 -0.251041D-02 -0.286991D-04 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.356843D-01 0.388566D-02 23 0.000000D+00 0.000000D+00 0.000000D+00 0.110064D-01 0.505032D-02 24 0.000000D+00 0.000000D+00 0.000000D+00 -0.581696D-01 -0.673572D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.756512D-03 0.470273D-02 0.108480D-04 0.677342D-04 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.856840D-05 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.497076D-02 0.202317D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.128636D-05 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.247565D-05 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 -0.426938D-05 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03 44 -0.443157D-01 -0.823290D-02 -0.233762D-02 0.756778D-03 0.842362D-03 45 -0.518684D-01 -0.366527D-02 -0.910440D-02 0.253016D-02 0.983809D-03 46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02 48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00 50 0.000000D+00 -0.126295D+00 0.399271D-01 0.292034D-05 0.000000D+00 51 0.000000D+00 0.174420D-01 -0.121001D+00 0.628945D-05 0.108508D-05 52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00 54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00 55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01 57 -0.292034D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.119803D+00 58 -0.628945D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.410516D-01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00 Leave Link 303 at Sat Oct 31 14:48:27 2009, MaxMem= 805306368 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -381.961253244776 Initial guess orbital symmetries: Alpha Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Beta Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 2-BG. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Leave Link 401 at Sat Oct 31 14:48:28 2009, MaxMem= 805306368 cpu: 1.9 (Enter /ichec/packages/gaussian/09a02/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4431127. IEnd= 199354 IEndB= 199354 NGot= 805306368 MDV= 801776557 LenX= 801776557 LenY= 801772516 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.050034312428 DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.050034312428 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 9.49D-02 BMatP= 9.49D-02 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.61D-03 MaxDP=9.16D-02 OVMax= 1.89D-01 Cycle 2 Pass 0 IDiag 1: E= -382.060505713683 Delta-E= -0.010471401256 Rises=F Damp=T DIIS: error= 7.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.060505713683 IErMin= 2 ErrMin= 7.82D-03 ErrMax= 7.82D-03 EMaxC= 1.00D-01 BMatC= 3.03D-02 BMatP= 9.49D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.82D-02 Coeff-Com: -0.959D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.884D+00 0.188D+01 Gap= 0.201 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.47D-03 MaxDP=3.19D-02 DE=-1.05D-02 OVMax= 1.49D-01 Cycle 3 Pass 0 IDiag 1: E= -382.078375879032 Delta-E= -0.017870165348 Rises=F Damp=F DIIS: error= 8.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.078375879032 IErMin= 2 ErrMin= 7.82D-03 ErrMax= 8.17D-03 EMaxC= 1.00D-01 BMatC= 6.93D-03 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.17D-02 Coeff-Com: -0.550D+00 0.961D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.883D+00 0.622D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=3.11D-02 DE=-1.79D-02 OVMax= 4.30D-02 Cycle 4 Pass 0 IDiag 1: E= -382.080767211817 Delta-E= -0.002391332785 Rises=F Damp=F DIIS: error= 3.81D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.080767211817 IErMin= 4 ErrMin= 3.81D-03 ErrMax= 3.81D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.93D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.81D-02 Coeff-Com: -0.999D-01 0.165D+00 0.300D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.620D-01 0.938D+00 Coeff: -0.961D-01 0.159D+00 0.291D+00 0.647D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.97D-04 MaxDP=1.69D-02 DE=-2.39D-03 OVMax= 1.57D-02 Cycle 5 Pass 0 IDiag 1: E= -382.081204591771 Delta-E= -0.000437379955 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.081204591771 IErMin= 5 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.297D-01-0.562D-01 0.599D-01 0.343D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.293D-01-0.554D-01 0.590D-01 0.338D+00 0.629D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=5.94D-03 DE=-4.37D-04 OVMax= 6.88D-03 Cycle 6 Pass 0 IDiag 1: E= -382.081308410780 Delta-E= -0.000103819009 Rises=F Damp=F DIIS: error= 6.28D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.081308410780 IErMin= 6 ErrMin= 6.28D-04 ErrMax= 6.28D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: 0.160D-01-0.258D-01-0.110D+00-0.264D+00-0.209D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.159D-01-0.257D-01-0.109D+00-0.263D+00-0.208D+00 0.159D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=8.01D-03 DE=-1.04D-04 OVMax= 8.93D-03 Cycle 7 Pass 0 IDiag 1: E= -382.081364849871 Delta-E= -0.000056439091 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.081364849871 IErMin= 7 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.232D-02-0.178D-02-0.857D-01-0.252D+00-0.306D+00 0.106D+01 Coeff-Com: 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.232D-02-0.177D-02-0.855D-01-0.252D+00-0.306D+00 0.105D+01 Coeff: 0.590D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.75D-03 DE=-5.64D-05 OVMax= 2.56D-03 Cycle 8 Pass 0 IDiag 1: E= -382.081374273657 Delta-E= -0.000009423786 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.081374273657 IErMin= 8 ErrMin= 5.39D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.274D-02-0.270D-02-0.108D-01-0.349D-01 0.355D-01 Coeff-Com: 0.719D-01 0.940D+00 Coeff: -0.152D-02 0.274D-02-0.270D-02-0.108D-01-0.349D-01 0.355D-01 Coeff: 0.719D-01 0.940D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.35D-04 DE=-9.42D-06 OVMax= 4.22D-04 Cycle 9 Pass 0 IDiag 1: E= -382.081374499349 Delta-E= -0.000000225692 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -382.081374499349 IErMin= 9 ErrMin= 4.21D-05 ErrMax= 4.21D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.179D-02 0.179D-01 0.516D-01 0.479D-01-0.216D+00 Coeff-Com: -0.101D+00 0.572D+00 0.628D+00 Coeff: -0.129D-02 0.179D-02 0.179D-01 0.516D-01 0.479D-01-0.216D+00 Coeff: -0.101D+00 0.572D+00 0.628D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.56D-04 DE=-2.26D-07 OVMax= 2.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -382.081392352950 Delta-E= -0.000017853601 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.081392352950 IErMin= 1 ErrMin= 6.42D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.56D-04 DE=-1.79D-05 OVMax= 1.03D-04 Cycle 11 Pass 1 IDiag 1: E= -382.081392358715 Delta-E= -0.000000005765 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.081392358715 IErMin= 1 ErrMin= 6.42D-06 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.01D-05 DE=-5.77D-09 OVMax= 8.53D-05 Cycle 12 Pass 1 IDiag 1: E= -382.081392363879 Delta-E= -0.000000005164 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.081392363879 IErMin= 3 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D+00 0.191D+00 0.939D+00 Coeff: -0.130D+00 0.191D+00 0.939D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.77D-05 DE=-5.16D-09 OVMax= 6.04D-05 Cycle 13 Pass 1 IDiag 1: E= -382.081392365559 Delta-E= -0.000000001680 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.081392365559 IErMin= 4 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.130D-01 0.568D+00 0.592D+00 Coeff: -0.173D+00 0.130D-01 0.568D+00 0.592D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=1.03D-05 DE=-1.68D-09 OVMax= 2.49D-05 Cycle 14 Pass 1 IDiag 1: E= -382.081392366101 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.081392366101 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 7.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02-0.968D-01-0.170D+00 0.122D+00 0.115D+01 Coeff: -0.250D-02-0.968D-01-0.170D+00 0.122D+00 0.115D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=1.34D-05 DE=-5.42D-10 OVMax= 3.49D-05 Cycle 15 Pass 1 IDiag 1: E= -382.081392366365 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.081392366365 IErMin= 6 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-01-0.429D-01-0.111D+00-0.676D-01 0.376D+00 0.823D+00 Coeff: 0.220D-01-0.429D-01-0.111D+00-0.676D-01 0.376D+00 0.823D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.62D-06 DE=-2.64D-10 OVMax= 1.34D-05 Cycle 16 Pass 1 IDiag 1: E= -382.081392366412 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.081392366412 IErMin= 7 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-02 0.208D-01 0.569D-01-0.102D+00-0.424D+00 0.366D+00 Coeff-Com: 0.107D+01 Coeff: 0.898D-02 0.208D-01 0.569D-01-0.102D+00-0.424D+00 0.366D+00 Coeff: 0.107D+01 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=4.38D-06 DE=-4.70D-11 OVMax= 1.19D-05 Cycle 17 Pass 1 IDiag 1: E= -382.081392366433 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.081392366433 IErMin= 8 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-03 0.109D-01 0.432D-01-0.227D-01-0.190D+00 0.769D-02 Coeff-Com: 0.346D+00 0.806D+00 Coeff: -0.744D-03 0.109D-01 0.432D-01-0.227D-01-0.190D+00 0.769D-02 Coeff: 0.346D+00 0.806D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.12D-06 DE=-2.02D-11 OVMax= 2.48D-06 Cycle 18 Pass 1 IDiag 1: E= -382.081392366434 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -382.081392366434 IErMin= 8 ErrMin= 8.12D-08 ErrMax= 8.23D-08 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.317D-02 0.170D-01-0.746D-03-0.611D-01-0.491D-01 Coeff-Com: 0.437D-01 0.467D+00 0.582D+00 Coeff: -0.154D-02 0.317D-02 0.170D-01-0.746D-03-0.611D-01-0.491D-01 Coeff: 0.437D-01 0.467D+00 0.582D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.33D-07 DE=-1.48D-12 OVMax= 1.02D-06 Cycle 19 Pass 1 IDiag 1: E= -382.081392366433 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -382.081392366434 IErMin=10 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 5.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03-0.143D-02-0.276D-02 0.477D-02 0.198D-01-0.836D-02 Coeff-Com: -0.568D-01-0.138D-01 0.135D+00 0.924D+00 Coeff: -0.314D-03-0.143D-02-0.276D-02 0.477D-02 0.198D-01-0.836D-02 Coeff: -0.568D-01-0.138D-01 0.135D+00 0.924D+00 Gap= 0.192 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=1.29D-07 DE= 9.09D-13 OVMax= 2.03D-07 SCF Done: E(UB3LYP) = -382.081392366 A.U. after 19 cycles Convg = 0.5859D-08 -V/T = 2.0192 = 0.0000 = 0.0000 = 0.5000 = 0.7778 S= 0.5138 = 0.000000000000E+00 KE= 3.748927219814D+02 PE=-1.761452613655D+03 EE= 5.585791701755D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7778, after 0.7504 Leave Link 502 at Sat Oct 31 14:48:30 2009, MaxMem= 805306368 cpu: 15.5 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Beta Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 2-BG. Alpha occ. eigenvalues -- -10.25356 -10.25351 -10.21930 -10.21926 -10.21792 Alpha occ. eigenvalues -- -10.21783 -10.21774 -10.21772 -10.21539 -10.21539 Alpha occ. eigenvalues -- -1.02076 -0.96193 -0.92166 -0.89905 -0.87687 Alpha occ. eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70379 -0.65031 Alpha occ. eigenvalues -- -0.63512 -0.60374 -0.59603 -0.58792 -0.56838 Alpha occ. eigenvalues -- -0.55243 -0.53736 -0.53363 -0.50120 -0.49297 Alpha occ. eigenvalues -- -0.48269 -0.47367 -0.41798 -0.39420 -0.36976 Alpha virt. eigenvalues -- -0.17750 -0.11127 -0.09444 -0.02960 0.06021 Alpha virt. eigenvalues -- 0.13951 0.14907 0.17925 0.19661 0.21543 Alpha virt. eigenvalues -- 0.22103 0.23990 0.24156 0.26213 0.28528 Alpha virt. eigenvalues -- 0.32050 0.34376 0.37961 0.39897 0.42557 Alpha virt. eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203 Beta occ. eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21896 -10.21858 Beta occ. eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092 Beta occ. eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467 Beta occ. eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70067 -0.64811 Beta occ. eigenvalues -- -0.63305 -0.60100 -0.59324 -0.58502 -0.56766 Beta occ. eigenvalues -- -0.54949 -0.53541 -0.51736 -0.49958 -0.49147 Beta occ. eigenvalues -- -0.48111 -0.45085 -0.39102 -0.38882 Beta virt. eigenvalues -- -0.30053 -0.14705 -0.10316 -0.07372 -0.00823 Beta virt. eigenvalues -- 0.07639 0.14194 0.15096 0.18111 0.19812 Beta virt. eigenvalues -- 0.22106 0.22638 0.24293 0.24658 0.26928 Beta virt. eigenvalues -- 0.29046 0.32423 0.34723 0.38109 0.40111 Beta virt. eigenvalues -- 0.42990 0.44071 0.48146 0.51139 0.57192 Beta virt. eigenvalues -- 0.58519 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -10.25356 -10.25351 -10.21930 -10.21926 -10.21792 1 1 C 1S 0.70027 0.70029 0.00994 0.00595 -0.00534 2 2S 0.03128 0.03108 -0.00766 -0.00398 0.00440 3 2PX -0.00008 -0.00002 0.00323 0.00488 0.00399 4 2PY 0.00103 0.00077 -0.00237 -0.00066 0.00278 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.00729 -0.00764 0.68028 0.67350 0.16662 7 2S -0.00711 -0.00649 0.03178 0.03145 0.00082 8 2PX -0.00423 -0.00412 0.00068 0.00037 0.00088 9 2PY 0.00131 0.00160 0.00187 0.00183 -0.00404 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S 0.00702 -0.00744 -0.16573 -0.19153 0.67974 12 2S 0.00712 -0.00653 -0.01393 -0.01466 0.02851 13 2PX 0.00346 -0.00328 -0.00119 -0.00112 0.00087 14 2PY 0.00280 -0.00302 0.00432 0.00428 0.00057 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S -0.70027 0.70029 -0.00994 0.00595 0.00534 17 2S -0.03128 0.03108 0.00766 -0.00398 -0.00440 18 2PX -0.00008 0.00002 0.00323 -0.00488 0.00399 19 2PY 0.00103 -0.00077 -0.00237 0.00066 0.00278 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S 0.00729 -0.00764 -0.68028 0.67350 -0.16662 22 2S 0.00711 -0.00649 -0.03178 0.03145 -0.00082 23 2PX -0.00423 0.00412 0.00068 -0.00037 0.00088 24 2PY 0.00131 -0.00160 0.00187 -0.00183 -0.00404 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00022 0.00011 -0.00614 -0.00614 -0.00132 27 7 H 1S -0.00022 0.00011 0.00166 0.00177 -0.00601 28 8 H 1S -0.00022 0.00011 0.00614 -0.00614 0.00132 29 9 C 1S 0.00889 -0.00899 0.00209 -0.00464 -0.03337 30 2S 0.00588 -0.00594 -0.00015 -0.00013 -0.00135 31 2PX 0.00098 -0.00099 -0.00007 0.00012 -0.00004 32 2PY -0.00396 0.00400 0.00005 0.00005 -0.00008 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 C 1S -0.00004 0.00004 0.00294 -0.00213 0.00213 35 2S -0.00027 0.00027 0.00020 -0.00013 0.00040 36 2PX -0.00009 0.00009 0.00005 -0.00005 -0.00013 37 2PY 0.00019 -0.00019 -0.00007 0.00003 -0.00015 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00014 -0.00013 -0.00019 0.00018 -0.00005 40 12 H 1S -0.00015 0.00016 0.00002 -0.00001 0.00026 41 13 H 1S 0.00002 -0.00002 0.00000 0.00000 -0.00002 42 14 C 1S -0.00889 -0.00899 -0.00209 -0.00464 0.03337 43 2S -0.00588 -0.00594 0.00015 -0.00013 0.00135 44 2PX 0.00098 0.00099 -0.00007 -0.00012 -0.00004 45 2PY -0.00396 -0.00400 0.00005 -0.00005 -0.00008 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00015 0.00016 -0.00002 -0.00001 -0.00026 48 16 C 1S 0.00004 0.00004 -0.00294 -0.00213 -0.00213 49 2S 0.00027 0.00027 -0.00020 -0.00013 -0.00040 50 2PX -0.00009 -0.00009 0.00005 0.00005 -0.00013 51 2PY 0.00019 0.00019 -0.00007 -0.00003 -0.00015 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S -0.00014 -0.00013 0.00019 0.00018 0.00005 54 18 H 1S -0.00002 -0.00002 0.00000 0.00000 0.00002 55 19 C 1S -0.00702 -0.00744 0.16573 -0.19153 -0.67974 56 2S -0.00712 -0.00653 0.01393 -0.01466 -0.02851 57 2PX 0.00346 0.00328 -0.00119 0.00112 0.00087 58 2PY 0.00280 0.00302 0.00432 -0.00428 0.00057 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 20 H 1S 0.00022 0.00011 -0.00166 0.00177 0.00601 6 7 8 9 10 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -10.21783 -10.21774 -10.21772 -10.21539 -10.21539 1 1 C 1S 0.00692 -0.01020 0.01281 -0.00086 0.00091 2 2S -0.00528 0.00531 -0.00705 0.00025 -0.00027 3 2PX -0.00168 0.00093 -0.00129 0.00007 -0.00008 4 2PY -0.00432 -0.00391 0.00281 -0.00024 0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.18178 0.00628 0.06323 -0.00286 0.00382 7 2S 0.00206 -0.00021 0.00098 -0.00010 0.00007 8 2PX 0.00083 0.00006 0.00019 0.00001 -0.00001 9 2PY -0.00381 -0.00014 -0.00135 -0.00011 0.00006 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S 0.64142 0.03283 0.20624 0.00144 0.00415 12 2S 0.02655 0.00150 0.00852 0.00008 0.00007 13 2PX 0.00048 0.00002 0.00003 0.00000 -0.00002 14 2PY 0.00077 0.00004 0.00035 -0.00009 -0.00001 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.00692 0.01020 0.01281 0.00086 0.00091 17 2S -0.00528 -0.00531 -0.00705 -0.00025 -0.00027 18 2PX 0.00168 0.00093 0.00129 0.00007 0.00008 19 2PY 0.00432 -0.00391 -0.00281 -0.00024 -0.00023 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S 0.18178 -0.00628 0.06323 0.00286 0.00382 22 2S 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0.48868 0.48914 -0.00046 25 2PZ 0.93565 0.48312 0.45253 0.03059 26 6 H 1S 0.87680 0.43765 0.43915 -0.00151 27 7 H 1S 0.87295 0.43583 0.43712 -0.00129 28 8 H 1S 0.87680 0.43765 0.43915 -0.00151 29 9 C 1S 1.99095 0.99545 0.99549 -0.00004 30 2S 1.16807 0.57958 0.58849 -0.00891 31 2PX 1.02173 0.50796 0.51377 -0.00580 32 2PY 0.92111 0.45532 0.46579 -0.01047 33 2PZ 0.93831 0.45370 0.48461 -0.03090 34 10 C 1S 1.99122 0.99564 0.99558 0.00006 35 2S 1.21052 0.61625 0.59427 0.02198 36 2PX 1.02939 0.51975 0.50964 0.01012 37 2PY 1.02835 0.51912 0.50923 0.00989 38 2PZ 0.81731 0.55158 0.26573 0.28585 39 11 H 1S 0.87604 0.43081 0.44522 -0.01441 40 12 H 1S 0.87538 0.43873 0.43665 0.00207 41 13 H 1S 0.85830 0.42175 0.43655 -0.01480 42 14 C 1S 1.99095 0.99545 0.99549 -0.00004 43 2S 1.16807 0.57958 0.58849 -0.00891 44 2PX 1.02173 0.50796 0.51377 -0.00580 45 2PY 0.92111 0.45532 0.46579 -0.01047 46 2PZ 0.93831 0.45370 0.48461 -0.03090 47 15 H 1S 0.87538 0.43873 0.43665 0.00207 48 16 C 1S 1.99122 0.99564 0.99558 0.00006 49 2S 1.21052 0.61625 0.59427 0.02198 50 2PX 1.02939 0.51975 0.50964 0.01012 51 2PY 1.02835 0.51912 0.50923 0.00989 52 2PZ 0.81731 0.55158 0.26573 0.28585 53 17 H 1S 0.87604 0.43081 0.44522 -0.01441 54 18 H 1S 0.85830 0.42175 0.43655 -0.01480 55 19 C 1S 1.99087 0.99543 0.99544 -0.00001 56 2S 1.16793 0.58346 0.58447 -0.00100 57 2PX 1.00020 0.49885 0.50135 -0.00251 58 2PY 0.94630 0.47189 0.47442 -0.00253 59 2PZ 0.93320 0.47949 0.45371 0.02578 60 20 H 1S 0.87295 0.43583 0.43712 -0.00129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.742644 0.464557 -0.026367 -0.008664 -0.026187 -0.024070 2 C 0.464557 4.784900 0.519267 -0.026187 -0.009988 0.388891 3 C -0.026367 0.519267 4.786477 0.466130 -0.033075 -0.023651 4 C -0.008664 -0.026187 0.466130 4.742644 0.464557 0.001307 5 C -0.026187 -0.009988 -0.033075 0.464557 4.784900 0.000026 6 H -0.024070 0.388891 -0.023651 0.001307 0.000026 0.539747 7 H 0.001306 -0.023508 0.388990 -0.024527 0.001312 -0.003786 8 H 0.001307 0.000026 0.001319 -0.024070 0.388891 0.000002 9 C 0.000004 0.000791 -0.027715 0.428108 -0.023314 -0.000014 10 C 0.000000 -0.000008 0.000733 -0.022311 -0.003489 0.000000 11 H 0.000000 0.000000 0.000010 -0.003567 -0.000451 0.000000 12 H -0.000001 0.000022 -0.003783 -0.025411 0.001045 -0.000002 13 H 0.000000 0.000000 -0.000015 0.001313 0.000014 0.000000 14 C 0.428108 -0.023314 0.000734 0.000004 0.000791 -0.003005 15 H -0.025411 0.001045 -0.000017 -0.000001 0.000022 0.000020 16 C -0.022311 -0.003489 0.000008 0.000000 -0.000008 -0.000490 17 H -0.003567 -0.000451 -0.000013 0.000000 0.000000 0.000554 18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018 19 C 0.466130 -0.033075 -0.010554 -0.026367 0.519267 0.001319 20 H -0.024527 0.001312 0.000033 0.001306 -0.023508 -0.000032 7 8 9 10 11 12 1 C 0.001306 0.001307 0.000004 0.000000 0.000000 -0.000001 2 C -0.023508 0.000026 0.000791 -0.000008 0.000000 0.000022 3 C 0.388990 0.001319 -0.027715 0.000733 0.000010 -0.003783 4 C -0.024527 -0.024070 0.428108 -0.022311 -0.003567 -0.025411 5 C 0.001312 0.388891 -0.023314 -0.003489 -0.000451 0.001045 6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002 7 H 0.535943 -0.000032 -0.003740 0.000030 0.000001 0.000944 8 H -0.000032 0.539747 -0.003005 -0.000490 0.000554 0.000020 9 C -0.003740 -0.003005 4.773285 0.553969 -0.023569 0.387655 10 C 0.000030 -0.000490 0.553969 4.804802 0.383785 -0.026935 11 H 0.000001 0.000554 -0.023569 0.383785 0.538470 0.001965 12 H 0.000944 0.000020 0.387655 -0.026935 0.001965 0.544865 13 H -0.000002 -0.000018 -0.023016 0.386697 -0.021153 -0.004989 14 C -0.000013 -0.000014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000033 -0.023651 0.000734 0.000008 -0.000013 -0.000017 20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.428108 -0.025411 -0.022311 -0.003567 0.001313 2 C 0.000000 -0.023314 0.001045 -0.003489 -0.000451 0.000014 3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000 4 C 0.001313 0.000004 -0.000001 0.000000 0.000000 0.000000 5 C 0.000014 0.000791 0.000022 -0.000008 0.000000 0.000000 6 H 0.000000 -0.003005 0.000020 -0.000490 0.000554 -0.000018 7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 0.000000 8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 0.000000 9 C -0.023016 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.386697 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.021153 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004989 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.519467 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.773285 0.387655 0.553969 -0.023569 -0.023016 15 H 0.000000 0.387655 0.544865 -0.026935 0.001965 -0.004989 16 C 0.000000 0.553969 -0.026935 4.804802 0.383785 0.386697 17 H 0.000000 -0.023569 0.001965 0.383785 0.538470 -0.021153 18 H 0.000000 -0.023016 -0.004989 0.386697 -0.021153 0.519467 19 C 0.000000 -0.027715 -0.003783 0.000733 0.000010 -0.000015 20 H 0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002 19 20 1 C 0.466130 -0.024527 2 C -0.033075 0.001312 3 C -0.010554 0.000033 4 C -0.026367 0.001306 5 C 0.519267 -0.023508 6 H 0.001319 -0.000032 7 H 0.000033 0.000002 8 H -0.023651 -0.003786 9 C 0.000734 -0.000013 10 C 0.000008 0.000000 11 H -0.000013 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.027715 -0.003740 15 H -0.003783 0.000944 16 C 0.000733 0.000030 17 H 0.000010 0.000001 18 H -0.000015 -0.000002 19 C 4.786477 0.388990 20 H 0.388990 0.535943 Mulliken atomic charges: 1 1 C 0.055734 2 C -0.040805 3 C -0.038512 4 C 0.055734 5 C -0.040805 6 H 0.123202 7 H 0.127046 8 H 0.123202 9 C -0.040160 10 C -0.076791 11 H 0.123965 12 H 0.124620 13 H 0.141703 14 C -0.040160 15 H 0.124620 16 C -0.076791 17 H 0.123965 18 H 0.141703 19 C -0.038512 20 H 0.127046 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055734 2 C 0.082396 3 C 0.088534 4 C 0.055734 5 C 0.082396 9 C 0.084459 10 C 0.188876 14 C 0.084459 16 C 0.188876 19 C 0.088534 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.207373 0.017566 -0.001770 -0.001181 -0.001767 -0.000158 2 C 0.017566 0.022687 -0.011975 -0.001767 -0.000516 0.000092 3 C -0.001770 -0.011975 0.017004 0.017218 0.000368 -0.000014 4 C -0.001181 -0.001767 0.017218 0.207373 0.017566 0.000002 5 C -0.001767 -0.000516 0.000368 0.017566 0.022687 -0.000001 6 H -0.000158 0.000092 -0.000014 0.000002 -0.000001 -0.001493 7 H 0.000003 -0.000013 0.000113 -0.000164 0.000004 0.000029 8 H 0.000002 -0.000001 0.000003 -0.000158 0.000092 0.000000 9 C 0.000006 0.000035 -0.000742 -0.020717 -0.000727 0.000000 10 C 0.000000 0.000001 -0.000042 -0.003262 -0.000386 0.000000 11 H 0.000000 0.000000 0.000000 0.000015 0.000046 0.000000 12 H 0.000000 0.000000 0.000031 -0.000144 0.000001 0.000000 13 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 14 C -0.020717 -0.000727 0.000033 0.000006 0.000035 0.000021 15 H -0.000144 0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.003262 -0.000386 0.000004 0.000000 0.000001 -0.000007 17 H 0.000015 0.000046 -0.000001 0.000000 0.000000 0.000018 18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.017218 0.000368 -0.000501 -0.001770 -0.011975 0.000003 20 H -0.000164 0.000004 -0.000001 0.000003 -0.000013 0.000000 7 8 9 10 11 12 1 C 0.000003 0.000002 0.000006 0.000000 0.000000 0.000000 2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 0.000000 3 C 0.000113 0.000003 -0.000742 -0.000042 0.000000 0.000031 4 C -0.000164 -0.000158 -0.020717 -0.003262 0.000015 -0.000144 5 C 0.000004 0.000092 -0.000727 -0.000386 0.000046 0.000001 6 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.001291 0.000000 0.000031 0.000000 0.000000 -0.000001 8 H 0.000000 -0.001493 0.000021 -0.000007 0.000018 0.000000 9 C 0.000031 0.000021 -0.058587 0.024055 -0.000125 0.000745 10 C 0.000000 -0.000007 0.024055 0.311115 -0.001597 -0.000333 11 H 0.000000 0.000018 -0.000125 -0.001597 -0.012741 0.000001 12 H -0.000001 0.000000 0.000745 -0.000333 0.000001 0.001723 13 H 0.000000 0.000000 -0.000153 -0.001653 -0.000025 0.000052 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000001 -0.000014 0.000033 0.000004 -0.000001 0.000000 20 H 0.000000 0.000029 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.020717 -0.000144 -0.003262 0.000015 0.000004 2 C 0.000000 -0.000727 0.000001 -0.000386 0.000046 0.000000 3 C 0.000000 0.000033 0.000000 0.000004 -0.000001 0.000000 4 C 0.000004 0.000006 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000035 0.000000 0.000001 0.000000 0.000000 6 H 0.000000 0.000021 0.000000 -0.000007 0.000018 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000153 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001653 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000052 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.013027 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.058587 0.000745 0.024055 -0.000125 -0.000153 15 H 0.000000 0.000745 0.001723 -0.000333 0.000001 0.000052 16 C 0.000000 0.024055 -0.000333 0.311115 -0.001597 -0.001653 17 H 0.000000 -0.000125 0.000001 -0.001597 -0.012741 -0.000025 18 H 0.000000 -0.000153 0.000052 -0.001653 -0.000025 -0.013027 19 C 0.000000 -0.000742 0.000031 -0.000042 0.000000 0.000000 20 H 0.000000 0.000031 -0.000001 0.000000 0.000000 0.000000 19 20 1 C 0.017218 -0.000164 2 C 0.000368 0.000004 3 C -0.000501 -0.000001 4 C -0.001770 0.000003 5 C -0.011975 -0.000013 6 H 0.000003 0.000000 7 H -0.000001 0.000000 8 H -0.000014 0.000029 9 C 0.000033 0.000000 10 C 0.000004 0.000000 11 H -0.000001 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C -0.000742 0.000031 15 H 0.000031 -0.000001 16 C -0.000042 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.017004 0.000113 20 H 0.000113 -0.001291 Mulliken atomic spin densities: 1 1 C 0.213023 2 C 0.025415 3 C 0.019730 4 C 0.213023 5 C 0.025415 6 H -0.001508 7 H -0.001291 8 H -0.001508 9 C -0.056126 10 C 0.327895 11 H -0.014409 12 H 0.002075 13 H -0.014803 14 C -0.056126 15 H 0.002075 16 C 0.327895 17 H -0.014409 18 H -0.014803 19 C 0.019730 20 H -0.001291 Sum of Mulliken atomic spin densities = 1.00000 N-N= 4.458993291313D+02 E-N=-2.633689008661D+03 KE= 5.616022065323D+02 Symmetry AG KE= 2.724301205509D+02 Symmetry BG KE= 8.924075664582D+00 Symmetry AU KE= 7.055743992539D+00 Symmetry BU KE= 2.731922663243D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.253564 15.585117 2 (AG)--O -10.253515 15.586644 3 (BU)--O -10.219296 15.578516 4 (AG)--O -10.219257 15.578011 5 (BU)--O -10.217923 15.598247 6 (AG)--O -10.217828 15.601119 7 (BU)--O -10.217735 15.588081 8 (AG)--O -10.217725 15.590333 9 (BU)--O -10.215385 15.593702 10 (AG)--O -10.215385 15.593719 11 (AG)--O -1.020761 1.393979 12 (BU)--O -0.961928 1.471766 13 (AG)--O -0.921663 1.480542 14 (BU)--O -0.899046 1.524981 15 (BU)--O -0.876872 1.590698 16 (AG)--O -0.787249 1.374459 17 (AG)--O -0.759616 1.386269 18 (BU)--O -0.722747 1.364565 19 (AG)--O -0.703793 1.182017 20 (AG)--O -0.650312 1.055107 21 (BU)--O -0.635121 1.097419 22 (BU)--O -0.603743 1.300230 23 (BU)--O -0.596032 1.140371 24 (AG)--O -0.587919 1.130021 25 (BU)--O -0.568382 1.157498 26 (BU)--O -0.552429 1.312605 27 (AG)--O -0.537363 1.205312 28 (AU)--O -0.533635 1.065514 29 (BU)--O -0.501197 1.182418 30 (AG)--O -0.492966 1.372847 31 (AG)--O -0.482686 1.302807 32 (BG)--O -0.473667 1.184104 33 (AU)--O -0.417975 1.285200 34 (BG)--O -0.394199 1.322577 35 (BG)--O -0.369759 1.406444 36 (AU)--V -0.177496 1.702899 37 (AU)--V -0.111271 1.818284 38 (BG)--V -0.094444 1.834096 39 (AU)--V -0.029595 2.009313 40 (BG)--V 0.060206 2.209493 41 (AG)--V 0.139512 2.355746 42 (BU)--V 0.149073 2.170566 43 (BU)--V 0.179250 2.607372 44 (AG)--V 0.196609 2.218663 45 (AG)--V 0.215435 2.941447 46 (BU)--V 0.221027 2.755476 47 (AG)--V 0.239899 3.095259 48 (BU)--V 0.241558 2.262772 49 (BU)--V 0.262127 2.765029 50 (AG)--V 0.285276 2.796855 51 (AG)--V 0.320505 2.880048 52 (BU)--V 0.343759 2.847371 53 (AG)--V 0.379613 2.642512 54 (BU)--V 0.398968 3.209445 55 (BU)--V 0.425567 2.913180 56 (AG)--V 0.438147 2.927627 57 (AG)--V 0.477676 3.136310 58 (BU)--V 0.505987 3.401064 59 (AG)--V 0.568200 3.425077 60 (BU)--V 0.582031 3.463598 Orbital energies and kinetic energies (beta): 1 2 1 (BU)--O -10.250588 15.588146 2 (AG)--O -10.250543 15.589624 3 (BU)--O -10.218990 15.578705 4 (AG)--O -10.218956 15.578019 5 (BU)--O -10.218581 15.589819 6 (AG)--O -10.218581 15.589789 7 (BU)--O -10.217697 15.598973 8 (AG)--O -10.217591 15.604284 9 (AG)--O -10.210919 15.595938 10 (BU)--O -10.210919 15.595937 11 (AG)--O -1.014708 1.390745 12 (BU)--O -0.954493 1.464577 13 (AG)--O -0.913794 1.473510 14 (BU)--O -0.897401 1.525966 15 (BU)--O -0.864672 1.580175 16 (AG)--O -0.781936 1.354067 17 (AG)--O -0.755563 1.389324 18 (BU)--O -0.718835 1.348956 19 (AG)--O -0.700666 1.167099 20 (AG)--O -0.648112 1.057994 21 (BU)--O -0.633053 1.098241 22 (BU)--O -0.601003 1.297841 23 (BU)--O -0.593245 1.137030 24 (AG)--O -0.585021 1.131519 25 (BU)--O -0.567659 1.153546 26 (BU)--O -0.549489 1.317988 27 (AG)--O -0.535407 1.203271 28 (AU)--O -0.517363 1.063860 29 (BU)--O -0.499579 1.177125 30 (AG)--O -0.491468 1.371653 31 (AG)--O -0.481111 1.301632 32 (BG)--O -0.450852 1.182907 33 (BG)--O -0.391018 1.322568 34 (AU)--O -0.388817 1.288654 35 (BG)--V -0.300529 1.409922 36 (AU)--V -0.147048 1.701467 37 (AU)--V -0.103161 1.818362 38 (BG)--V -0.073720 1.830362 39 (AU)--V -0.008235 2.008867 40 (BG)--V 0.076387 2.210954 41 (AG)--V 0.141943 2.333359 42 (BU)--V 0.150963 2.144766 43 (BU)--V 0.181105 2.614881 44 (AG)--V 0.198119 2.203623 45 (AG)--V 0.221057 2.964154 46 (BU)--V 0.226381 2.781202 47 (BU)--V 0.242933 2.252936 48 (AG)--V 0.246583 3.134415 49 (BU)--V 0.269280 2.763177 50 (AG)--V 0.290462 2.778705 51 (AG)--V 0.324235 2.887521 52 (BU)--V 0.347230 2.852862 53 (AG)--V 0.381089 2.643937 54 (BU)--V 0.401112 3.209009 55 (BU)--V 0.429896 2.925395 56 (AG)--V 0.440712 2.933940 57 (AG)--V 0.481463 3.144024 58 (BU)--V 0.511388 3.414306 59 (AG)--V 0.571921 3.430586 60 (BU)--V 0.585194 3.470525 Total kinetic energy from orbitals= 3.748927219814D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02543 28.58298 10.19912 9.53426 2 C(13) -0.00086 -0.96504 -0.34435 -0.32190 3 C(13) -0.00167 -1.87745 -0.66992 -0.62625 4 C(13) 0.02543 28.58298 10.19912 9.53426 5 C(13) -0.00086 -0.96504 -0.34435 -0.32190 6 H(1) -0.00060 -2.67097 -0.95307 -0.89094 7 H(1) -0.00052 -2.31363 -0.82556 -0.77174 8 H(1) -0.00060 -2.67097 -0.95307 -0.89094 9 C(13) -0.01557 -17.50604 -6.24659 -5.83939 10 C(13) 0.03910 43.96080 15.68631 14.66375 11 H(1) -0.00509 -22.73220 -8.11141 -7.58265 12 H(1) 0.00068 3.02030 1.07772 1.00746 13 H(1) -0.00523 -23.37347 -8.34024 -7.79655 14 C(13) -0.01557 -17.50604 -6.24659 -5.83939 15 H(1) 0.00068 3.02030 1.07772 1.00746 16 C(13) 0.03910 43.96080 15.68631 14.66375 17 H(1) -0.00509 -22.73220 -8.11141 -7.58265 18 H(1) -0.00523 -23.37347 -8.34024 -7.79655 19 C(13) -0.00167 -1.87745 -0.66992 -0.62625 20 H(1) -0.00052 -2.31363 -0.82556 -0.77174 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.113170 -0.110004 0.223173 2 Atom -0.012077 -0.017654 0.029730 3 Atom -0.011225 -0.012952 0.024177 4 Atom -0.113170 -0.110004 0.223173 5 Atom -0.012077 -0.017654 0.029730 6 Atom 0.005593 -0.000548 -0.005045 7 Atom 0.007327 -0.003300 -0.004027 8 Atom 0.005593 -0.000548 -0.005045 9 Atom 0.014973 0.030337 -0.045310 10 Atom -0.168917 -0.164921 0.333838 11 Atom 0.029776 -0.020792 -0.008984 12 Atom 0.002060 0.002403 -0.004463 13 Atom -0.019502 0.027797 -0.008295 14 Atom 0.014973 0.030337 -0.045310 15 Atom 0.002060 0.002403 -0.004463 16 Atom -0.168917 -0.164921 0.333838 17 Atom 0.029776 -0.020792 -0.008984 18 Atom -0.019502 0.027797 -0.008295 19 Atom -0.011225 -0.012952 0.024177 20 Atom 0.007327 -0.003300 -0.004027 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002740 0.000000 0.000000 2 Atom -0.002518 0.000000 0.000000 3 Atom 0.005031 0.000000 0.000000 4 Atom 0.002740 0.000000 0.000000 5 Atom -0.002518 0.000000 0.000000 6 Atom 0.002264 0.000000 0.000000 7 Atom -0.000015 0.000000 0.000000 8 Atom 0.002264 0.000000 0.000000 9 Atom 0.012964 0.000000 0.000000 10 Atom -0.001141 0.000000 0.000000 11 Atom -0.005533 0.000000 0.000000 12 Atom 0.003052 0.000000 0.000000 13 Atom -0.016111 0.000000 0.000000 14 Atom 0.012964 0.000000 0.000000 15 Atom 0.003052 0.000000 0.000000 16 Atom -0.001141 0.000000 0.000000 17 Atom -0.005533 0.000000 0.000000 18 Atom -0.016111 0.000000 0.000000 19 Atom 0.005031 0.000000 0.000000 20 Atom -0.000015 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1148 -15.399 -5.495 -5.136 0.8661 -0.4999 0.0000 1 C(13) Bbb -0.1084 -14.549 -5.192 -4.853 0.4999 0.8661 0.0000 Bcc 0.2232 29.948 10.686 9.989 0.0000 0.0000 1.0000 Baa -0.0186 -2.499 -0.892 -0.834 0.3590 0.9333 0.0000 2 C(13) Bbb -0.0111 -1.491 -0.532 -0.497 0.9333 -0.3590 0.0000 Bcc 0.0297 3.989 1.424 1.331 0.0000 0.0000 1.0000 Baa -0.0172 -2.307 -0.823 -0.770 -0.6445 0.7646 0.0000 3 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.7646 0.6445 0.0000 Bcc 0.0242 3.244 1.158 1.082 0.0000 0.0000 1.0000 Baa -0.1148 -15.399 -5.495 -5.136 0.8661 -0.4999 0.0000 4 C(13) Bbb -0.1084 -14.549 -5.192 -4.853 0.4999 0.8661 0.0000 Bcc 0.2232 29.948 10.686 9.989 0.0000 0.0000 1.0000 Baa -0.0186 -2.499 -0.892 -0.834 0.3590 0.9333 0.0000 5 C(13) Bbb -0.0111 -1.491 -0.532 -0.497 0.9333 -0.3590 0.0000 Bcc 0.0297 3.989 1.424 1.331 0.0000 0.0000 1.0000 Baa -0.0050 -2.692 -0.961 -0.898 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3124 0.9500 0.0000 Bcc 0.0063 3.381 1.206 1.128 0.9500 0.3124 0.0000 Baa -0.0040 -2.149 -0.767 -0.717 0.0000 0.0000 1.0000 7 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0014 1.0000 0.0000 Bcc 0.0073 3.909 1.395 1.304 1.0000 -0.0014 0.0000 Baa -0.0050 -2.692 -0.961 -0.898 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3124 0.9500 0.0000 Bcc 0.0063 3.381 1.206 1.128 0.9500 0.3124 0.0000 Baa -0.0453 -6.080 -2.170 -2.028 0.0000 0.0000 1.0000 9 C(13) Bbb 0.0076 1.018 0.363 0.340 0.8688 -0.4951 0.0000 Bcc 0.0377 5.062 1.806 1.689 0.4951 0.8688 0.0000 Baa -0.1692 -22.708 -8.103 -7.574 0.9665 0.2565 0.0000 10 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 -0.2565 0.9665 0.0000 Bcc 0.3338 44.798 15.985 14.943 0.0000 0.0000 1.0000 Baa -0.0214 -11.413 -4.072 -3.807 0.1075 0.9942 0.0000 11 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 0.0000 1.0000 Bcc 0.0304 16.206 5.783 5.406 0.9942 -0.1075 0.0000 Baa -0.0045 -2.381 -0.850 -0.794 0.0000 0.0000 1.0000 12 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.7266 -0.6870 0.0000 Bcc 0.0053 2.821 1.007 0.941 0.6870 0.7266 0.0000 Baa -0.0245 -13.055 -4.658 -4.355 0.9556 0.2946 0.0000 13 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 0.0000 1.0000 Bcc 0.0328 17.481 6.238 5.831 -0.2946 0.9556 0.0000 Baa -0.0453 -6.080 -2.170 -2.028 0.0000 0.0000 1.0000 14 C(13) Bbb 0.0076 1.018 0.363 0.340 0.8688 -0.4951 0.0000 Bcc 0.0377 5.062 1.806 1.689 0.4951 0.8688 0.0000 Baa -0.0045 -2.381 -0.850 -0.794 0.0000 0.0000 1.0000 15 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.7266 -0.6870 0.0000 Bcc 0.0053 2.821 1.007 0.941 0.6870 0.7266 0.0000 Baa -0.1692 -22.708 -8.103 -7.574 0.9665 0.2565 0.0000 16 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 -0.2565 0.9665 0.0000 Bcc 0.3338 44.798 15.985 14.943 0.0000 0.0000 1.0000 Baa -0.0214 -11.413 -4.072 -3.807 0.1075 0.9942 0.0000 17 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 0.0000 1.0000 Bcc 0.0304 16.206 5.783 5.406 0.9942 -0.1075 0.0000 Baa -0.0245 -13.055 -4.658 -4.355 0.9556 0.2946 0.0000 18 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 0.0000 1.0000 Bcc 0.0328 17.481 6.238 5.831 -0.2946 0.9556 0.0000 Baa -0.0172 -2.307 -0.823 -0.770 -0.6445 0.7646 0.0000 19 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.7646 0.6445 0.0000 Bcc 0.0242 3.244 1.158 1.082 0.0000 0.0000 1.0000 Baa -0.0040 -2.149 -0.767 -0.717 0.0000 0.0000 1.0000 20 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0014 1.0000 0.0000 Bcc 0.0073 3.909 1.395 1.304 1.0000 -0.0014 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:48:30 2009, MaxMem= 805306368 cpu: 2.0 (Enter /ichec/packages/gaussian/09a02/l9999.exe) Test job not archived. 1\1\GINC-R2I1N14\SP\UB3LYP\STO-3G\C10H10(1+,2)\NOBOYLE\31-Oct-2009\0\\ #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1)\\Notitle\\1,2\C\C,1,1.42 115359\C,2,1.4021734,1,120.85704891\C,3,1.42244766,2,121.35373441,1,0. ,0\C,4,1.42115359,3,117.78921668,2,0.,0\H,2,1.09761941,1,119.76455629, 5,180.,0\H,3,1.09866227,2,119.62884041,1,180.,0\H,5,1.09761941,4,119.7 6455629,3,180.,0\C,4,1.49760663,3,119.17161712,2,180.,0\C,9,1.34426798 ,4,126.5934113,3,180.,0\H,10,1.09599008,9,122.64703396,4,0.,0\H,9,1.10 040656,4,114.43382075,3,0.,0\H,10,1.09622825,9,121.22829314,4,180.,0\C ,1,1.49760663,2,123.0391662,3,180.,0\H,14,1.10040656,1,114.43382075,2, 180.,0\C,14,1.34426798,1,126.5934113,2,0.,0\H,16,1.09599008,14,122.647 03396,1,0.,0\H,16,1.09622825,14,121.22829314,1,180.,0\C,5,1.4021734,4, 120.85704891,3,0.,0\H,19,1.09866227,5,119.62884041,4,180.,0\\Version=E M64L-G09RevA.02\State=2-BG\HF=-382.0813924\S2=0.777802\S2-1=0.\S2A=0.7 50385\RMSD=5.859e-09\PG=C02H [SGH(C10H10)]\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 24.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:48:31 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_ir.log0000664000175000017500000037416012106006200021723 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_ir.gjf Output=dvb_ir.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21456.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21457. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC.chk %mem=900MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- #p b3lyp/sto-3g guess=read freq geom=allcheck --------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,40=1/2; 3/6=3,11=2,14=-4,16=1,25=1,30=1,71=2,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sat Oct 31 14:37:08 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-0.0758147022,0.,0.0269380605 C,0,-0.0045596386,0.,1.4463041813 C,0,1.2336805044,0.,2.1042190084 C,0,2.4572415581,0.,1.3787842089 C,0,2.3859864946,0.,-0.0405819119 H,0,-0.9288538056,0.,2.0382912888 H,0,1.2652335181,0.,3.2024280979 H,0,3.3102806616,0.,-0.6325690194 C,0,3.752042586,0.,2.1313241969 C,0,4.9872240408,0.,1.6008686658 H,0,5.1663339071,0.,0.5196128923 H,0,3.6421497462,0.,3.2262297938 H,0,5.8793431668,0.,2.2379242817 C,0,-1.37061573,0.,-0.7256019275 H,0,-1.2607228902,0.,-1.8205075245 C,0,-2.6057971848,0.,-0.1951463965 H,0,-2.7849070512,0.,0.8861093771 H,0,-3.4979163108,0.,-0.8322020124 C,0,1.1477463516,0.,-0.698496739 H,0,1.1161933378,0.,-1.7967058285 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:37:08 2009, MaxMem= 117964800 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.4976 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4224 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4022 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4212 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4976 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.4022 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3443 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.1004 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.096 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1004 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.3443 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.096 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 123.0392 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 117.7892 calculate D2E/DX2 analytically ! ! A3 A(14,1,19) 119.1716 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.857 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7646 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.3784 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3537 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6288 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.0175 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7892 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.1716 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 123.0392 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 119.7646 calculate D2E/DX2 analytically ! ! A14 A(4,5,19) 120.857 calculate D2E/DX2 analytically ! ! A15 A(8,5,19) 119.3784 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 126.5934 calculate D2E/DX2 analytically ! ! A17 A(4,9,12) 114.4338 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 118.9728 calculate D2E/DX2 analytically ! ! A19 A(9,10,11) 122.647 calculate D2E/DX2 analytically ! ! A20 A(9,10,13) 121.2283 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 116.1247 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 114.4338 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 126.5934 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 118.9728 calculate D2E/DX2 analytically ! ! A25 A(14,16,17) 122.647 calculate D2E/DX2 analytically ! ! A26 A(14,16,18) 121.2283 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 116.1247 calculate D2E/DX2 analytically ! ! A28 A(1,19,5) 121.3537 calculate D2E/DX2 analytically ! ! A29 A(1,19,20) 119.0175 calculate D2E/DX2 analytically ! ! A30 A(5,19,20) 119.6288 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D7 D(19,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(19,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,19,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,20) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,1,19,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,1,19,20) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,19) 0.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,19) 180.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,19,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,19,20) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,5,19,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,20) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,14,16,17) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,14,16,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(15,14,16,17) 180.0 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:37:08 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233681 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378784 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632569 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642150 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260723 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147746 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402174 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815234 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167105 1.098662 2.178660 3.431210 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818549 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265249 5.253275 4.239899 2.842069 2.836221 12 H 4.904970 4.057909 2.656997 2.194781 3.500001 13 H 6.352351 5.936916 4.647586 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818549 15 H 2.194781 3.500001 4.650325 4.904970 4.057909 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265249 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402174 20 H 2.178660 3.431210 3.902694 3.447049 2.167105 6 7 8 9 10 6 H 0.000000 7 H 2.483794 0.000000 8 H 5.010365 4.346196 0.000000 9 C 4.681821 2.707671 2.798975 0.000000 10 C 5.932227 4.051939 2.792917 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722846 2.377035 3.873043 1.100407 2.109745 13 H 6.811123 4.713839 3.852248 2.129970 1.096228 14 C 2.798975 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622307 4.722846 6.383165 7.123388 16 C 2.792917 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852248 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902694 2.163539 3.845809 4.475340 20 H 4.346196 5.001355 2.483794 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860370 2.445768 0.000000 14 C 6.654493 6.383165 7.832266 0.000000 15 H 6.839826 7.036172 8.212881 1.100407 0.000000 16 C 7.804928 7.123388 8.827086 1.344268 2.109745 17 H 7.959683 6.839826 8.769073 2.144256 3.106270 18 H 8.769073 8.212881 9.867050 2.129970 2.445768 19 C 4.199147 4.650325 5.568714 2.518508 2.656997 20 H 4.665723 5.622307 6.242262 2.707671 2.377035 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860370 0.000000 19 C 3.787143 4.239899 4.647586 0.000000 20 H 4.051939 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904435 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904435 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742013 0.000000 12 1 0 -1.681904 3.090004 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090004 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742013 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264904 0.6849397 0.5966127 Leave Link 202 at Sat Oct 31 14:37:09 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993233835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:37:09 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:37:09 2009, MaxMem= 117964800 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:37:10 2009, MaxMem= 117964800 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:37:10 2009, MaxMem= 117964800 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755635. IEnd= 199234 IEndB= 199234 NGot= 117964800 MDV= 116110474 LenX= 116110474 LenY= 116106433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266579705 DIIS: error= 7.96D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266579705 IErMin= 1 ErrMin= 7.96D-09 ErrMax= 7.96D-09 EMaxC= 1.00D-01 BMatC= 2.30D-15 BMatP= 2.30D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=4.01D-08 OVMax= 4.60D-09 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 1 cycles Convg = 0.2270D-08 -V/T = 2.0172 KE= 3.758473463976D+02 PE=-1.776414676523D+03 EE= 5.723597401621D+02 Leave Link 502 at Sat Oct 31 14:37:11 2009, MaxMem= 117964800 cpu: 0.7 (Enter /ichec/packages/gaussian/09a02/l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Sat Oct 31 14:37:11 2009, MaxMem= 117964800 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Sat Oct 31 14:37:13 2009, MaxMem= 117964800 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Oct 31 14:37:13 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 117964536. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Oct 31 14:37:25 2009, MaxMem= 117964800 cpu: 11.0 (Enter /ichec/packages/gaussian/09a02/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 117964596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2481054. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4. 33 vectors produced by pass 0 Test12= 2.65D-15 3.03D-09 XBig12= 2.28D+02 1.34D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.65D-15 3.03D-09 XBig12= 3.19D+01 1.87D+00. 33 vectors produced by pass 2 Test12= 2.65D-15 3.03D-09 XBig12= 1.72D-01 1.27D-01. 33 vectors produced by pass 3 Test12= 2.65D-15 3.03D-09 XBig12= 2.18D-04 2.63D-03. 33 vectors produced by pass 4 Test12= 2.65D-15 3.03D-09 XBig12= 3.35D-07 9.30D-05. 13 vectors produced by pass 5 Test12= 2.65D-15 3.03D-09 XBig12= 1.75D-10 2.22D-06. 3 vectors produced by pass 6 Test12= 2.65D-15 3.03D-09 XBig12= 8.80D-14 4.43D-08. Inverted reduced A of dimension 181 with in-core refinement. FullF1: Do perturbations 1 to 33. Isotropic polarizability for W= 0.000000 74.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Oct 31 14:37:45 2009, MaxMem= 117964800 cpu: 18.8 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025304 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411854 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411854 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025304 -0.024562 0.411854 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586097 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586097 4.849814 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411854 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586097 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586097 -0.027659 4.849814 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025304 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077156 3 C -0.076609 4 C -0.004513 5 C -0.077156 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.021502 2 C -0.079686 3 C -0.083003 4 C 0.021502 5 C -0.079686 6 H 0.058835 7 H 0.057849 8 H 0.058835 9 C 0.038356 10 C -0.167047 11 H 0.050754 12 H 0.023536 13 H 0.078905 14 C 0.038356 15 H 0.023536 16 C -0.167047 17 H 0.050754 18 H 0.078905 19 C -0.083003 20 H 0.057849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021502 2 C -0.020852 3 C -0.025154 4 C 0.021502 5 C -0.020852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.061892 10 C -0.037389 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.061892 15 H 0.000000 16 C -0.037389 17 H 0.000000 18 H 0.000000 19 C -0.025154 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9932 ZZZZ= -47.6115 XXXY= 13.8195 XXXZ= 0.0000 YYYX= 8.0840 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993233835D+02 E-N=-1.776414676629D+03 KE= 3.758473463976D+02 Symmetry AG KE= 1.814054754711D+02 Symmetry BG KE= 7.823291411393D+00 Symmetry AU KE= 4.696947536877D+00 Symmetry BU KE= 1.819216319782D+02 Exact polarizability: 68.238 6.778 143.010 0.000 0.000 11.343 Approx polarizability: 124.068 22.165 223.847 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:37:46 2009, MaxMem= 117964800 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:37:46 2009, MaxMem= 117964800 cpu: 0.2 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:37:46 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:37:58 2009, MaxMem= 117964800 cpu: 11.2 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole =-7.10542736D-15-5.56221735D-14-9.09146177D-32 Polarizability= 6.82381654D+01 6.77760315D+00 1.43009835D+02 1.37756878D-10 6.59897503D-10 1.13434639D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.0596 -4.5935 0.0006 0.0006 0.0006 3.9497 Low frequencies --- 52.7882 83.9570 148.1575 Diagonal vibrational polarizability: 0.2938680 1.4988069 3.7213272 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 52.7882 83.9373 148.1575 Red. masses -- 3.2050 2.4755 2.0858 Frc consts -- 0.0053 0.0103 0.0270 IR Inten -- 0.0323 0.0000 0.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.03 2 6 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.03 5 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.09 6 1 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 -0.08 7 1 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.06 8 1 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.08 9 6 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.18 10 6 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.45 0.00 0.00 -0.36 12 1 0.00 0.00 0.21 0.00 0.00 0.40 0.00 0.00 0.52 13 1 0.00 0.00 -0.31 0.00 0.00 -0.10 0.00 0.00 0.21 14 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.18 15 1 0.00 0.00 0.21 0.00 0.00 -0.40 0.00 0.00 0.52 16 6 0.00 0.00 -0.27 0.00 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.00 -0.49 0.00 0.00 0.45 0.00 0.00 -0.36 18 1 0.00 0.00 -0.31 0.00 0.00 0.10 0.00 0.00 0.21 19 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.08 20 1 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.06 4 5 6 BU AG BG Frequencies -- 178.6728 262.8398 297.7975 Red. masses -- 3.3792 3.2173 2.3515 Frc consts -- 0.0636 0.1310 0.1229 IR Inten -- 0.2686 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 -0.12 -0.05 0.00 0.00 0.00 0.18 2 6 -0.11 0.01 0.00 -0.08 0.07 0.00 0.00 0.00 0.10 3 6 -0.11 0.02 0.00 0.06 0.10 0.00 0.00 0.00 -0.12 4 6 -0.10 0.02 0.00 0.12 0.05 0.00 0.00 0.00 -0.18 5 6 -0.11 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 -0.10 6 1 -0.11 0.00 0.00 -0.15 0.14 0.00 0.00 0.00 0.13 7 1 -0.12 0.02 0.00 0.09 0.19 0.00 0.00 0.00 -0.18 8 1 -0.11 0.00 0.00 0.15 -0.14 0.00 0.00 0.00 -0.13 9 6 0.05 0.05 0.00 0.05 0.04 0.00 0.00 0.00 0.05 10 6 0.23 -0.10 0.00 -0.12 0.20 0.00 0.00 0.00 0.03 11 1 0.21 -0.29 0.00 -0.09 0.41 0.00 0.00 0.00 -0.32 12 1 0.09 0.22 0.00 0.03 -0.09 0.00 0.00 0.00 0.40 13 1 0.43 -0.03 0.00 -0.33 0.13 0.00 0.00 0.00 0.36 14 6 0.05 0.05 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.05 15 1 0.09 0.22 0.00 -0.03 0.09 0.00 0.00 0.00 -0.40 16 6 0.23 -0.10 0.00 0.12 -0.20 0.00 0.00 0.00 -0.03 17 1 0.21 -0.29 0.00 0.09 -0.41 0.00 0.00 0.00 0.32 18 1 0.43 -0.03 0.00 0.33 -0.13 0.00 0.00 0.00 -0.36 19 6 -0.11 0.02 0.00 -0.06 -0.10 0.00 0.00 0.00 0.12 20 1 -0.12 0.02 0.00 -0.09 -0.19 0.00 0.00 0.00 0.18 7 8 9 AG AU AU Frequencies -- 407.3942 424.4505 467.4914 Red. masses -- 4.7928 3.0389 2.2572 Frc consts -- 0.4687 0.3226 0.2907 IR Inten -- 0.0000 0.1044 5.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 2 6 0.16 -0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 3 6 0.00 -0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 4 6 -0.14 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 5 6 -0.16 0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 6 1 0.16 -0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 7 1 -0.08 -0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 8 1 -0.16 0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 9 6 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 10 6 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 1 0.08 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 12 1 0.02 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 13 1 0.14 0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 14 6 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 15 1 -0.02 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 16 6 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 1 -0.08 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 18 1 -0.14 -0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 19 6 0.00 0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 20 1 0.08 0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 10 11 12 BU AG BG Frequencies -- 485.8776 577.9705 656.1727 Red. masses -- 3.2335 2.8257 2.0770 Frc consts -- 0.4498 0.5561 0.5269 IR Inten -- 1.8992 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 -0.12 0.00 0.00 0.00 0.04 2 6 -0.07 -0.10 0.00 -0.02 0.02 0.00 0.00 0.00 -0.11 3 6 -0.07 -0.09 0.00 0.13 0.07 0.00 0.00 0.00 0.12 4 6 -0.04 -0.06 0.00 0.06 0.12 0.00 0.00 0.00 -0.04 5 6 -0.07 -0.10 0.00 0.02 -0.02 0.00 0.00 0.00 0.11 6 1 -0.08 -0.10 0.00 -0.16 0.18 0.00 0.00 0.00 -0.19 7 1 -0.08 -0.10 0.00 0.14 0.09 0.00 0.00 0.00 0.16 8 1 -0.08 -0.10 0.00 0.16 -0.18 0.00 0.00 0.00 0.19 9 6 0.17 0.03 0.00 -0.17 0.09 0.00 0.00 0.00 -0.14 10 6 0.03 0.19 0.00 -0.02 -0.06 0.00 0.00 0.00 0.02 11 1 0.07 0.50 0.00 -0.07 -0.43 0.00 0.00 0.00 -0.30 12 1 0.18 0.06 0.00 -0.18 0.04 0.00 0.00 0.00 0.19 13 1 -0.26 0.09 0.00 0.32 0.05 0.00 0.00 0.00 0.51 14 6 0.17 0.03 0.00 0.17 -0.09 0.00 0.00 0.00 0.14 15 1 0.18 0.06 0.00 0.18 -0.04 0.00 0.00 0.00 -0.19 16 6 0.03 0.19 0.00 0.02 0.06 0.00 0.00 0.00 -0.02 17 1 0.07 0.50 0.00 0.07 0.43 0.00 0.00 0.00 0.30 18 1 -0.26 0.09 0.00 -0.32 -0.05 0.00 0.00 0.00 -0.51 19 6 -0.07 -0.09 0.00 -0.13 -0.07 0.00 0.00 0.00 -0.12 20 1 -0.08 -0.10 0.00 -0.14 -0.09 0.00 0.00 0.00 -0.16 13 14 15 AG AU BU Frequencies -- 673.2589 706.4110 734.7939 Red. masses -- 6.9116 1.4914 3.1874 Frc consts -- 1.8458 0.4385 1.0140 IR Inten -- 0.0000 0.4263 4.3206 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 2 6 0.16 0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 3 6 -0.24 0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 4 6 -0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 5 6 -0.16 -0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 6 1 0.22 0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 7 1 -0.28 0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 8 1 -0.22 -0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 9 6 -0.05 0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 10 6 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 11 1 -0.05 -0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 12 1 -0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 13 1 0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 15 1 0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 16 6 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 17 1 0.05 0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 18 1 -0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 19 6 0.24 -0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 20 1 0.28 -0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 16 17 18 BG AG BG Frequencies -- 810.1866 862.6787 895.7477 Red. masses -- 3.3380 4.4468 1.2562 Frc consts -- 1.2910 1.9498 0.5939 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.02 -0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.11 0.25 0.08 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.11 0.25 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.26 -0.02 0.08 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.11 -0.25 -0.08 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 -0.28 0.15 0.21 0.00 0.00 0.00 -0.50 7 1 0.00 0.00 0.29 0.19 -0.20 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 0.28 -0.15 -0.21 0.00 0.00 0.00 0.50 9 6 0.00 0.00 0.12 0.08 -0.11 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.21 0.04 0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.16 0.09 -0.11 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.41 -0.31 -0.18 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 -0.12 -0.08 0.11 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.16 -0.09 0.11 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.21 -0.04 -0.21 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.41 0.31 0.18 0.00 0.00 0.00 0.02 19 6 0.00 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 -0.07 20 1 0.00 0.00 -0.29 -0.19 0.20 0.00 0.00 0.00 0.49 19 20 21 AU BG AU Frequencies -- 897.5569 980.2308 980.3381 Red. masses -- 1.6929 1.3647 1.3674 Frc consts -- 0.8035 0.7726 0.7743 IR Inten -- 26.4057 0.0000 36.1943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 -0.50 12 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 13 1 0.00 0.00 0.19 0.00 0.00 0.49 0.00 0.00 -0.49 14 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 17 1 0.00 0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 -0.50 18 1 0.00 0.00 0.19 0.00 0.00 -0.49 0.00 0.00 -0.49 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 22 23 24 BG AU BU Frequencies -- 1020.0258 1038.5285 1073.5742 Red. masses -- 1.2577 1.3322 2.9253 Frc consts -- 0.7710 0.8465 1.9865 IR Inten -- 0.0000 0.0147 0.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.09 0.21 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.05 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 0.48 -0.41 0.19 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.50 0.31 0.27 0.00 8 1 0.00 0.00 0.48 0.00 0.00 0.48 -0.41 0.19 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 0.11 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 17 1 0.00 0.00 0.03 0.00 0.00 0.02 0.03 0.11 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.09 0.21 0.00 0.00 20 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.31 0.27 0.00 25 26 27 BU AU BG Frequencies -- 1100.4004 1105.4118 1105.5657 Red. masses -- 1.4467 1.0901 1.0915 Frc consts -- 1.0321 0.7848 0.7860 IR Inten -- 8.9115 13.3291 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 8 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 12 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 -0.58 13 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 0.24 14 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 0.58 16 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 0.33 18 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 -0.24 19 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.03 28 29 30 AG BU AG Frequencies -- 1109.0730 1205.8919 1263.8740 Red. masses -- 1.5057 1.3536 1.2451 Frc consts -- 1.0912 1.1597 1.1718 IR Inten -- 0.0000 1.5218 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.08 0.00 2 6 -0.05 -0.02 0.00 0.02 0.08 0.00 0.04 -0.01 0.00 3 6 -0.03 0.03 0.00 0.03 -0.05 0.00 0.04 0.03 0.00 4 6 -0.02 0.06 0.00 -0.03 -0.05 0.00 0.00 -0.08 0.00 5 6 0.05 0.02 0.00 0.02 0.08 0.00 -0.04 0.01 0.00 6 1 -0.10 0.03 0.00 -0.29 0.46 0.00 0.30 -0.32 0.00 7 1 -0.02 0.07 0.00 -0.07 -0.39 0.00 0.20 0.48 0.00 8 1 0.10 -0.03 0.00 -0.29 0.46 0.00 -0.30 0.32 0.00 9 6 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 10 6 0.04 -0.09 0.00 0.00 0.02 0.00 0.01 0.00 0.00 11 1 0.10 0.35 0.00 -0.01 -0.05 0.00 0.02 0.06 0.00 12 1 0.01 0.34 0.00 0.00 -0.03 0.00 -0.01 0.13 0.00 13 1 -0.40 -0.23 0.00 0.12 0.07 0.00 0.01 0.00 0.00 14 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 15 1 -0.01 -0.34 0.00 0.00 -0.03 0.00 0.01 -0.13 0.00 16 6 -0.04 0.09 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 17 1 -0.10 -0.35 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 18 1 0.40 0.23 0.00 0.12 0.07 0.00 -0.01 0.00 0.00 19 6 0.03 -0.03 0.00 0.03 -0.05 0.00 -0.04 -0.03 0.00 20 1 0.02 -0.07 0.00 -0.07 -0.39 0.00 -0.20 -0.48 0.00 31 32 33 BU AG BU Frequencies -- 1285.0560 1296.0505 1351.5508 Red. masses -- 2.3417 2.8069 5.1832 Frc consts -- 2.2784 2.7779 5.5784 IR Inten -- 0.1041 0.0000 9.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.20 0.00 0.00 0.21 0.00 0.28 -0.08 0.00 2 6 -0.09 0.03 0.00 -0.01 0.12 0.00 -0.11 0.15 0.00 3 6 0.00 -0.07 0.00 0.06 -0.09 0.00 -0.12 -0.19 0.00 4 6 0.06 0.20 0.00 0.00 -0.21 0.00 0.28 -0.08 0.00 5 6 -0.09 0.03 0.00 0.01 -0.12 0.00 -0.11 0.15 0.00 6 1 0.10 -0.19 0.00 -0.22 0.40 0.00 -0.10 0.13 0.00 7 1 -0.15 -0.50 0.00 0.05 -0.20 0.00 0.08 0.38 0.00 8 1 0.10 -0.19 0.00 0.22 -0.40 0.00 -0.10 0.13 0.00 9 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.11 0.07 0.00 10 6 0.00 -0.03 0.00 0.03 0.03 0.00 0.06 -0.02 0.00 11 1 -0.01 -0.06 0.00 0.05 0.15 0.00 0.11 0.28 0.00 12 1 -0.01 -0.33 0.00 -0.02 0.38 0.00 -0.12 0.10 0.00 13 1 -0.09 -0.07 0.00 0.01 0.03 0.00 -0.10 -0.07 0.00 14 6 0.04 -0.02 0.00 0.08 -0.05 0.00 -0.11 0.07 0.00 15 1 -0.01 -0.33 0.00 0.02 -0.38 0.00 -0.12 0.10 0.00 16 6 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.06 -0.02 0.00 17 1 -0.01 -0.06 0.00 -0.05 -0.15 0.00 0.11 0.28 0.00 18 1 -0.09 -0.07 0.00 -0.01 -0.03 0.00 -0.10 -0.07 0.00 19 6 0.00 -0.07 0.00 -0.06 0.09 0.00 -0.12 -0.19 0.00 20 1 -0.15 -0.50 0.00 -0.05 0.20 0.00 0.08 0.38 0.00 34 35 36 AG BU AG Frequencies -- 1399.3806 1419.3439 1425.9358 Red. masses -- 1.4252 1.3402 1.2527 Frc consts -- 1.6444 1.5907 1.5008 IR Inten -- 0.0000 8.2410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.03 0.01 0.00 0.06 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.09 0.01 0.00 0.03 0.01 0.00 -0.06 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 6 1 -0.27 0.28 0.00 0.03 -0.03 0.00 -0.19 0.22 0.00 7 1 0.13 0.37 0.00 0.02 0.01 0.00 0.09 0.28 0.00 8 1 0.27 -0.28 0.00 0.03 -0.03 0.00 0.19 -0.22 0.00 9 6 0.07 -0.03 0.00 0.07 -0.01 0.00 -0.05 0.00 0.00 10 6 -0.06 0.01 0.00 -0.08 -0.01 0.00 0.06 0.02 0.00 11 1 -0.10 -0.24 0.00 -0.13 -0.31 0.00 0.10 0.22 0.00 12 1 0.14 0.30 0.00 0.20 0.57 0.00 -0.15 -0.48 0.00 13 1 0.01 0.03 0.00 -0.04 -0.01 0.00 0.04 0.02 0.00 14 6 -0.07 0.03 0.00 0.07 -0.01 0.00 0.05 0.00 0.00 15 1 -0.14 -0.30 0.00 0.20 0.57 0.00 0.15 0.48 0.00 16 6 0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.06 -0.02 0.00 17 1 0.10 0.24 0.00 -0.13 -0.31 0.00 -0.10 -0.22 0.00 18 1 -0.01 -0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 19 6 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 20 1 -0.13 -0.37 0.00 0.02 0.01 0.00 -0.09 -0.28 0.00 37 38 39 BU AG BU Frequencies -- 1515.4284 1564.9373 1574.6574 Red. masses -- 2.5348 1.3007 1.2986 Frc consts -- 3.4298 1.8768 1.8971 IR Inten -- 18.8669 0.0000 0.5217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 -0.02 0.03 0.00 0.04 0.02 0.00 2 6 -0.02 0.16 0.00 0.02 0.00 0.00 -0.02 -0.03 0.00 3 6 0.07 -0.12 0.00 -0.01 -0.03 0.00 0.00 0.04 0.00 4 6 -0.13 -0.01 0.00 0.02 -0.03 0.00 0.04 0.02 0.00 5 6 -0.02 0.16 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 6 1 0.40 -0.30 0.00 0.00 0.03 0.00 -0.02 -0.04 0.00 7 1 0.22 0.23 0.00 0.01 0.05 0.00 -0.07 -0.14 0.00 8 1 0.40 -0.30 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 6 0.00 -0.07 0.00 0.03 0.10 0.00 -0.03 -0.08 0.00 10 6 0.01 0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 11 1 0.03 0.14 0.00 -0.05 -0.41 0.00 0.04 0.41 0.00 12 1 0.00 -0.05 0.00 -0.03 -0.20 0.00 0.03 0.24 0.00 13 1 0.22 0.11 0.00 -0.48 -0.18 0.00 0.45 0.16 0.00 14 6 0.00 -0.07 0.00 -0.03 -0.10 0.00 -0.03 -0.08 0.00 15 1 0.00 -0.05 0.00 0.03 0.20 0.00 0.03 0.24 0.00 16 6 0.01 0.03 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 17 1 0.03 0.14 0.00 0.05 0.41 0.00 0.04 0.41 0.00 18 1 0.22 0.11 0.00 0.48 0.18 0.00 0.45 0.16 0.00 19 6 0.07 -0.12 0.00 0.01 0.03 0.00 0.00 0.04 0.00 20 1 0.22 0.23 0.00 -0.01 -0.05 0.00 -0.07 -0.14 0.00 40 41 42 BU AG AG Frequencies -- 1641.3861 1691.5897 1739.8210 Red. masses -- 2.4906 5.1069 5.6028 Frc consts -- 3.9535 8.6099 9.9923 IR Inten -- 15.0523 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.00 0.30 0.04 0.00 -0.02 0.19 0.00 2 6 0.12 -0.06 0.00 -0.20 0.05 0.00 0.12 -0.26 0.00 3 6 -0.08 -0.12 0.00 0.16 0.13 0.00 0.03 0.29 0.00 4 6 -0.05 0.16 0.00 -0.30 -0.04 0.00 0.02 -0.19 0.00 5 6 0.12 -0.06 0.00 0.20 -0.05 0.00 -0.12 0.26 0.00 6 1 -0.23 0.37 0.00 0.08 -0.32 0.00 -0.30 0.21 0.00 7 1 0.11 0.45 0.00 0.04 -0.30 0.00 -0.20 -0.32 0.00 8 1 -0.23 0.37 0.00 -0.08 0.32 0.00 0.30 -0.21 0.00 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 10 6 -0.02 -0.02 0.00 0.04 0.06 0.00 -0.02 -0.03 0.00 11 1 -0.01 0.09 0.00 0.00 -0.23 0.00 -0.01 0.07 0.00 12 1 0.03 -0.03 0.00 -0.03 -0.17 0.00 -0.01 -0.06 0.00 13 1 0.13 0.03 0.00 -0.18 -0.01 0.00 0.04 -0.01 0.00 14 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.06 0.00 15 1 0.03 -0.03 0.00 0.03 0.17 0.00 0.01 0.06 0.00 16 6 -0.02 -0.02 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 17 1 -0.01 0.09 0.00 0.00 0.23 0.00 0.01 -0.07 0.00 18 1 0.13 0.03 0.00 0.18 0.01 0.00 -0.04 0.01 0.00 19 6 -0.08 -0.12 0.00 -0.16 -0.13 0.00 -0.03 -0.29 0.00 20 1 0.11 0.45 0.00 -0.04 0.30 0.00 0.20 0.32 0.00 43 44 45 AG BU BU Frequencies -- 1814.1807 1815.0418 3397.7981 Red. masses -- 3.9927 3.9551 1.0629 Frc consts -- 7.7425 7.6768 7.2301 IR Inten -- 0.0000 1.4854 98.3706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.05 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 8 1 0.02 -0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 9 6 -0.14 -0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 10 6 0.15 0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 11 1 0.11 -0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 12 1 -0.07 0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 13 1 -0.34 0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 14 6 0.14 0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 15 1 0.07 -0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 16 6 -0.15 -0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 17 1 -0.11 0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 18 1 0.34 -0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 19 6 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.04 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 46 47 48 AG BU AG Frequencies -- 3398.5149 3439.0187 3439.0647 Red. masses -- 1.0629 1.0978 1.0978 Frc consts -- 7.2328 7.6495 7.6498 IR Inten -- 0.0000 4.3484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 8 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 0.00 10 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.47 0.07 0.00 -0.15 0.02 0.00 0.15 -0.02 0.00 12 1 -0.17 0.03 0.00 0.67 -0.14 0.00 -0.67 0.14 0.00 13 1 0.16 -0.46 0.00 0.03 -0.09 0.00 -0.03 0.09 0.00 14 6 -0.01 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 15 1 0.17 -0.03 0.00 0.67 -0.14 0.00 0.67 -0.14 0.00 16 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 0.47 -0.07 0.00 -0.15 0.02 0.00 -0.15 0.02 0.00 18 1 -0.16 0.46 0.00 0.03 -0.09 0.00 0.03 -0.09 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 49 50 51 BU AG BU Frequencies -- 3448.4052 3451.9231 3468.3998 Red. masses -- 1.0917 1.0916 1.0985 Frc consts -- 7.6487 7.6636 7.7862 IR Inten -- 0.7998 0.0000 5.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 3 6 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.00 6 1 0.26 0.22 0.00 -0.26 -0.22 0.00 0.47 0.40 0.00 7 1 -0.58 0.20 0.00 0.58 -0.20 0.00 0.32 -0.11 0.00 8 1 0.26 0.22 0.00 0.26 0.22 0.00 0.47 0.40 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.05 -0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 20 1 -0.58 0.20 0.00 -0.58 0.20 0.00 0.32 -0.11 0.00 52 53 54 AG BU AG Frequencies -- 3471.3471 3549.6914 3549.7032 Red. masses -- 1.0995 1.1182 1.1182 Frc consts -- 7.8060 8.3016 8.3016 IR Inten -- 0.0000 0.0050 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.40 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 -0.40 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.05 -0.05 0.00 11 1 0.00 0.00 0.00 -0.49 0.07 0.00 -0.49 0.07 0.00 12 1 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 13 1 0.00 -0.01 0.00 -0.16 0.47 0.00 -0.16 0.47 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 16 6 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 0.05 0.00 17 1 0.00 0.00 0.00 -0.49 0.07 0.00 0.49 -0.07 0.00 18 1 0.00 0.01 0.00 -0.16 0.47 0.00 0.16 -0.47 0.00 19 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 130.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.088612634.890833024.97944 X -0.02413 0.99971 0.00000 Y 0.99971 0.02413 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22204 0.03287 0.02863 Rotational constants (GHZ): 4.62649 0.68494 0.59661 Zero-point vibrational energy 465080.1 (Joules/Mol) 111.15682 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.95 120.77 213.17 257.07 378.17 (Kelvin) 428.46 586.15 610.69 672.62 699.07 831.57 944.08 968.67 1016.37 1057.20 1165.68 1241.20 1288.78 1291.38 1410.33 1410.49 1467.59 1494.21 1544.63 1583.23 1590.44 1590.66 1595.71 1735.01 1818.43 1848.91 1864.73 1944.58 2013.39 2042.12 2051.60 2180.36 2251.59 2265.58 2361.59 2433.82 2503.21 2610.20 2611.44 4888.67 4889.70 4947.97 4948.04 4961.48 4966.54 4990.25 4994.49 5107.21 5107.22 Zero-point correction= 0.177140 (Hartree/Particle) Thermal correction to Energy= 0.186032 Thermal correction to Enthalpy= 0.186976 Thermal correction to Gibbs Free Energy= 0.143335 Sum of electronic and zero-point Energies= -382.131127 Sum of electronic and thermal Energies= -382.122235 Sum of electronic and thermal Enthalpies= -382.121290 Sum of electronic and thermal Free Energies= -382.164931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.737 33.566 91.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 28.143 Vibrational 114.959 27.605 23.205 Vibration 1 0.596 1.976 4.710 Vibration 2 0.601 1.960 3.797 Vibration 3 0.618 1.905 2.696 Vibration 4 0.629 1.869 2.342 Vibration 5 0.670 1.741 1.643 Vibration 6 0.691 1.678 1.429 Vibration 7 0.772 1.454 0.936 Vibration 8 0.786 1.417 0.877 Vibration 9 0.825 1.322 0.745 Vibration 10 0.842 1.281 0.694 Vibration 11 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.117612D-65 -65.929549 -151.808397 Total V=0 0.353887D+16 15.548865 35.802585 Vib (Bot) 0.639069D-79 -79.194452 -182.351965 Vib (Bot) 1 0.391500D+01 0.592731 1.364814 Vib (Bot) 2 0.245201D+01 0.389522 0.896908 Vib (Bot) 3 0.136933D+01 0.136507 0.314320 Vib (Bot) 4 0.112464D+01 0.051013 0.117462 Vib (Bot) 5 0.737937D+00 -0.131981 -0.303896 Vib (Bot) 6 0.639401D+00 -0.194227 -0.447224 Vib (Bot) 7 0.435123D+00 -0.361388 -0.832127 Vib (Bot) 8 0.412275D+00 -0.384813 -0.886064 Vib (Bot) 9 0.361569D+00 -0.441809 -1.017303 Vib (Bot) 10 0.342476D+00 -0.465370 -1.071554 Vib (Bot) 11 0.264186D+00 -0.578090 -1.331102 Vib (V=0) 0.192293D+03 2.283962 5.259018 Vib (V=0) 1 0.444679D+01 0.648047 1.492184 Vib (V=0) 2 0.300247D+01 0.477479 1.099435 Vib (V=0) 3 0.195776D+01 0.291759 0.671800 Vib (V=0) 4 0.173078D+01 0.238241 0.548571 Vib (V=0) 5 0.139138D+01 0.143445 0.330293 Vib (V=0) 6 0.131169D+01 0.117830 0.271313 Vib (V=0) 7 0.116282D+01 0.065513 0.150849 Vib (V=0) 8 0.114805D+01 0.059961 0.138066 Vib (V=0) 9 0.111703D+01 0.048067 0.110678 Vib (V=0) 10 0.110604D+01 0.043773 0.100790 Vib (V=0) 11 0.106550D+01 0.027555 0.063448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583126D+08 7.765762 17.881328 Rotational 0.315603D+06 5.499141 12.662239 Title Card Required IR Spectrum 333333333 11 1 1 1 111 111 111111111111 544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X XXX X X XX XXX XX X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020022 0.000000000 -0.000045670 2 6 -0.000034217 0.000000000 0.000010847 3 6 0.000018217 0.000000000 -0.000002577 4 6 0.000020022 0.000000000 0.000045670 5 6 0.000034217 0.000000000 -0.000010847 6 1 0.000001272 0.000000000 -0.000004795 7 1 -0.000007806 0.000000000 0.000003777 8 1 -0.000001272 0.000000000 0.000004795 9 6 -0.000036938 0.000000000 -0.000041406 10 6 0.000011578 0.000000000 -0.000002821 11 1 0.000008953 0.000000000 0.000013294 12 1 -0.000002822 0.000000000 0.000008538 13 1 -0.000004744 0.000000000 0.000007167 14 6 0.000036938 0.000000000 0.000041406 15 1 0.000002822 0.000000000 -0.000008538 16 6 -0.000011578 0.000000000 0.000002821 17 1 -0.000008953 0.000000000 -0.000013294 18 1 0.000004744 0.000000000 -0.000007167 19 6 -0.000018217 0.000000000 0.000002577 20 1 0.000007806 0.000000000 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045670 RMS 0.000016172 Leave Link 716 at Sat Oct 31 14:38:01 2009, MaxMem= 117964800 cpu: 0.0 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035445 RMS 0.000010160 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00236 0.00246 0.01720 0.01858 0.02020 Eigenvalues --- 0.02350 0.02453 0.02547 0.02574 0.02614 Eigenvalues --- 0.02825 0.02854 0.02888 0.03554 0.03566 Eigenvalues --- 0.04385 0.04388 0.12268 0.12296 0.12762 Eigenvalues --- 0.12790 0.12991 0.13280 0.13572 0.14551 Eigenvalues --- 0.15470 0.15479 0.18751 0.19663 0.20856 Eigenvalues --- 0.21404 0.21706 0.22474 0.23747 0.30407 Eigenvalues --- 0.36018 0.37600 0.41575 0.41598 0.41939 Eigenvalues --- 0.41941 0.41952 0.41999 0.42282 0.42398 Eigenvalues --- 0.43150 0.43216 0.46360 0.46553 0.50462 Eigenvalues --- 0.50596 0.55784 0.70247 0.702891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 23.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014588 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 0.00001 0.00000 0.00003 0.00003 2.68562 R2 2.83007 -0.00003 0.00000 -0.00012 -0.00012 2.82995 R3 2.68804 0.00001 0.00000 0.00001 0.00001 2.68805 R4 2.64972 0.00002 0.00000 0.00004 0.00004 2.64976 R5 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R6 2.68804 0.00001 0.00000 0.00001 0.00001 2.68805 R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R8 2.68559 0.00001 0.00000 0.00003 0.00003 2.68562 R9 2.83007 -0.00003 0.00000 -0.00012 -0.00012 2.82995 R10 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R11 2.64972 0.00002 0.00000 0.00004 0.00004 2.64976 R12 2.54030 0.00002 0.00000 0.00002 0.00002 2.54032 R13 2.07947 0.00001 0.00000 0.00002 0.00002 2.07949 R14 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R15 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R16 2.07947 0.00001 0.00000 0.00002 0.00002 2.07949 R17 2.54030 0.00002 0.00000 0.00002 0.00002 2.54032 R18 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R19 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.14744 0.00000 0.00000 -0.00004 -0.00004 2.14740 A2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A3 2.07994 0.00000 0.00000 0.00004 0.00004 2.07997 A4 2.10935 -0.00001 0.00000 -0.00003 -0.00003 2.10932 A5 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A6 2.08355 0.00000 0.00000 0.00003 0.00003 2.08357 A7 2.11802 0.00001 0.00000 0.00003 0.00003 2.11805 A8 2.08792 -0.00001 0.00000 -0.00005 -0.00005 2.08787 A9 2.07725 0.00000 0.00000 0.00002 0.00002 2.07727 A10 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A11 2.07994 0.00000 0.00000 0.00004 0.00004 2.07997 A12 2.14744 0.00000 0.00000 -0.00004 -0.00004 2.14740 A13 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A14 2.10935 -0.00001 0.00000 -0.00003 -0.00003 2.10932 A15 2.08355 0.00000 0.00000 0.00003 0.00003 2.08357 A16 2.20947 0.00004 0.00000 0.00019 0.00019 2.20966 A17 1.99725 -0.00002 0.00000 -0.00006 -0.00006 1.99719 A18 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 A19 2.14059 0.00002 0.00000 0.00013 0.00013 2.14072 A20 2.11583 -0.00001 0.00000 -0.00010 -0.00010 2.11573 A21 2.02676 0.00000 0.00000 -0.00003 -0.00003 2.02673 A22 1.99725 -0.00002 0.00000 -0.00006 -0.00006 1.99719 A23 2.20947 0.00004 0.00000 0.00019 0.00019 2.20966 A24 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 A25 2.14059 0.00002 0.00000 0.00013 0.00013 2.14072 A26 2.11583 -0.00001 0.00000 -0.00010 -0.00010 2.11573 A27 2.02676 0.00000 0.00000 -0.00003 -0.00003 2.02673 A28 2.11802 0.00001 0.00000 0.00003 0.00003 2.11805 A29 2.07725 0.00000 0.00000 0.00002 0.00002 2.07727 A30 2.08792 -0.00001 0.00000 -0.00005 -0.00005 2.08787 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.077890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 ! ! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 ! ! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.857 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.0175 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 ! ! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 ! ! A14 A(4,5,19) 120.857 -DE/DX = 0.0 ! ! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 ! ! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 ! ! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 ! ! A19 A(9,10,11) 122.647 -DE/DX = 0.0 ! ! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 ! ! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 ! ! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 ! ! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 ! ! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 ! ! A25 A(14,16,17) 122.647 -DE/DX = 0.0 ! ! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 ! ! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 ! ! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 ! ! A29 A(1,19,20) 119.0175 -DE/DX = 0.0 ! ! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! ! 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.00004242,0.00175092,0.,0.00017063,0.00063901,0.,-0.00135468,0.0000616 6,0.,-0.00000084,-0.00001532,0.,-0.00003167,-0.00040879,0.,-0.00019615 ,-0.00003172,0.,0.00003535,0.00151481,0.,0.00201149,-0.00006929,0.,-0. 00047182,0.00008075,0.,-0.00032811,0.00010351,0.,0.00002125,-0.0000446 0,0.,-0.00002697,-0.06628508,0.,-0.00941600,0.06599268,0.,0.00245181,0 .,0.,0.00738426,0.,0.,-0.00090382,0.,0.,0.00880431,0.,0.,0.00336361,0. ,0.,0.00015352,0.,0.,-0.00106620,0.,0.,-0.00512173,0.,0.,0.00015939,0. ,0.,0.00002588,0.,0.,0.00001358,0.,0.,-0.00022651,0.,0.,0.00000422,0., 0.,-0.00387382,0.,0.,-0.00005813,0.,0.,0.00012268,0.,0.,-0.00008676,0. ,0.,0.00032681,0.,0.,-0.03994355,0.,0.,0.02847046,-0.00699699,0.,-0.00 919976,0.00276358,0.,0.00020013,0.00017713,0.,0.00131893,-0.00208117,0 .,0.00101733,0.00672262,0.,-0.00723322,-0.00029730,0.,-0.00052113,-0.0 0004242,0.,-0.00026812,0.00039639,0.,0.00131256,0.00026837,0.,-0.00034 390,0.00000827,0.,-0.00001137,-0.00002849,0.,-0.00001787,-0.00013322,0 .,-0.00002994,-0.00000144,0.,0.00002296,-0.00213107,0.,0.00156042,0.00 051995,0.,0.00012395,-0.00013151,0.,0.00002814,-0.00003035,0.,-0.00005 792,0.00006365,0.,0.00005812,-0.00933101,0.,-0.40643483,0.01028504,0., 0.41847551\\0.00002002,0.,0.00004567,0.00003422,0.,-0.00001085,-0.0000 1822,0.,0.00000258,-0.00002002,0.,-0.00004567,-0.00003422,0.,0.0000108 5,-0.00000127,0.,0.00000479,0.00000781,0.,-0.00000378,0.00000127,0.,-0 .00000479,0.00003694,0.,0.00004141,-0.00001158,0.,0.00000282,-0.000008 95,0.,-0.00001329,0.00000282,0.,-0.00000854,0.00000474,0.,-0.00000717, -0.00003694,0.,-0.00004141,-0.00000282,0.,0.00000854,0.00001158,0.,-0. 00000282,0.00000895,0.,0.00001329,-0.00000474,0.,0.00000717,0.00001822 ,0.,-0.00000258,-0.00000781,0.,0.00000378\\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 43.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:38:04 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_ir.gjf0000664000175000017500000000013012106006200021667 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=900MB %nproc=1 #p b3lyp/sto-3g guess=read freq geom=allcheck cclib-1.1/data/Gaussian/basicGaussian09/dvb_raman.log0000664000175000017500000043317212106006200022406 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_raman.gjf Output=dvb_raman.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-21502.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 21503. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC_raman.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. --------------------------- #p rb3lyp/sto-3g freq=raman --------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sat Oct 31 14:39:50 2009, MaxMem= 805306368 cpu: 0.3 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:39:50 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4212 calculate D2E/DX2 analytically ! ! B2 1.4022 calculate D2E/DX2 analytically ! ! B3 1.4224 calculate D2E/DX2 analytically ! ! B4 1.4212 calculate D2E/DX2 analytically ! ! B5 1.0976 calculate D2E/DX2 analytically ! ! B6 1.0987 calculate D2E/DX2 analytically ! ! B7 1.0976 calculate D2E/DX2 analytically ! ! B8 1.4976 calculate D2E/DX2 analytically ! ! B9 1.3443 calculate D2E/DX2 analytically ! ! B10 1.096 calculate D2E/DX2 analytically ! ! B11 1.1004 calculate D2E/DX2 analytically ! ! B12 1.0962 calculate D2E/DX2 analytically ! ! B13 1.4976 calculate D2E/DX2 analytically ! ! B14 1.1004 calculate D2E/DX2 analytically ! ! B15 1.3443 calculate D2E/DX2 analytically ! ! B16 1.096 calculate D2E/DX2 analytically ! ! B17 1.0962 calculate D2E/DX2 analytically ! ! B18 1.4022 calculate D2E/DX2 analytically ! ! B19 1.0987 calculate D2E/DX2 analytically ! ! A1 120.857 calculate D2E/DX2 analytically ! ! A2 121.3537 calculate D2E/DX2 analytically ! ! A3 117.7892 calculate D2E/DX2 analytically ! ! A4 119.7646 calculate D2E/DX2 analytically ! ! A5 119.6288 calculate D2E/DX2 analytically ! ! A6 119.7646 calculate D2E/DX2 analytically ! ! A7 119.1716 calculate D2E/DX2 analytically ! ! A8 126.5934 calculate D2E/DX2 analytically ! ! A9 122.647 calculate D2E/DX2 analytically ! ! A10 114.4338 calculate D2E/DX2 analytically ! ! A11 121.2283 calculate D2E/DX2 analytically ! ! A12 123.0392 calculate D2E/DX2 analytically ! ! A13 114.4338 calculate D2E/DX2 analytically ! ! A14 126.5934 calculate D2E/DX2 analytically ! ! A15 122.647 calculate D2E/DX2 analytically ! ! A16 121.2283 calculate D2E/DX2 analytically ! ! A17 120.857 calculate D2E/DX2 analytically ! ! A18 119.6288 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 180.0 calculate D2E/DX2 analytically ! ! D4 180.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 180.0 calculate D2E/DX2 analytically ! ! D8 0.0 calculate D2E/DX2 analytically ! ! D9 0.0 calculate D2E/DX2 analytically ! ! D10 180.0 calculate D2E/DX2 analytically ! ! D11 180.0 calculate D2E/DX2 analytically ! ! D12 180.0 calculate D2E/DX2 analytically ! ! D13 0.0 calculate D2E/DX2 analytically ! ! D14 0.0 calculate D2E/DX2 analytically ! ! D15 180.0 calculate D2E/DX2 analytically ! ! D16 0.0 calculate D2E/DX2 analytically ! ! D17 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:39:50 2009, MaxMem= 805306368 cpu: 0.2 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sat Oct 31 14:39:50 2009, MaxMem= 805306368 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993291313 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:39:50 2009, MaxMem= 805306368 cpu: 0.6 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:39:51 2009, MaxMem= 805306368 cpu: 1.9 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:39:51 2009, MaxMem= 805306368 cpu: 0.7 (Enter /ichec/packages/gaussian/09a02/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -382.238123599557 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:39:51 2009, MaxMem= 805306368 cpu: 1.9 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755755. IEnd= 199354 IEndB= 199354 NGot= 805306368 MDV= 803451922 LenX= 803451922 LenY= 803447881 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.248643670059 DIIS: error= 1.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.248643670059 IErMin= 1 ErrMin= 1.89D-02 ErrMax= 1.89D-02 EMaxC= 1.00D-01 BMatC= 4.26D-02 BMatP= 4.26D-02 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.25D-03 MaxDP=9.90D-02 OVMax= 4.39D-02 Cycle 2 Pass 0 IDiag 1: E= -382.280642607417 Delta-E= -0.031998937357 Rises=F Damp=T DIIS: error= 4.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.280642607417 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 4.26D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.191D+00 0.119D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=4.15D-02 DE=-3.20D-02 OVMax= 5.63D-02 Cycle 3 Pass 0 IDiag 1: E= -382.303034301176 Delta-E= -0.022391693759 Rises=F Damp=F DIIS: error= 9.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.303034301176 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 9.47D-03 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.32D-02 WtEn= 9.07D-01 Coeff-Com: -0.168D+00 0.742D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D-01 0.691D-01 0.947D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.49D-03 MaxDP=8.60D-02 DE=-2.24D-02 OVMax= 6.85D-02 Cycle 4 Pass 0 IDiag 1: E= -382.292815010501 Delta-E= 0.010219290675 Rises=F Damp=F DIIS: error= 1.68D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -382.303034301176 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 3.24D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.703D+00 0.297D+00 Coeff: 0.000D+00 0.000D+00 0.703D+00 0.297D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=4.33D-02 DE= 1.02D-02 OVMax= 3.32D-02 Cycle 5 Pass 0 IDiag 1: E= -382.307585822511 Delta-E= -0.014770812010 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.307585822511 IErMin= 5 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: 0.898D-02-0.192D-01 0.324D+00 0.668D-01 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.000D+00 0.866D+00 Coeff: 0.867D-02-0.185D-01 0.318D+00 0.645D-01 0.627D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=1.13D-02 DE=-1.48D-02 OVMax= 8.67D-03 Cycle 6 Pass 0 IDiag 1: E= -382.308246771022 Delta-E= -0.000660948511 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308246771022 IErMin= 6 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.201D-02-0.476D-02 0.818D-01 0.128D-01 0.196D+00 0.713D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D-02-0.475D-02 0.817D-01 0.128D-01 0.195D+00 0.713D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.73D-04 DE=-6.61D-04 OVMax= 1.93D-04 Cycle 7 Pass 0 IDiag 1: E= -382.308247351121 Delta-E= -0.000000580098 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308247351121 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.143D-03-0.118D-02-0.187D-02 0.135D-01 0.291D+00 Coeff-Com: 0.699D+00 Coeff: -0.135D-03 0.143D-03-0.118D-02-0.187D-02 0.135D-01 0.291D+00 Coeff: 0.699D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.45D-05 DE=-5.80D-07 OVMax= 1.63D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -382.308266578096 Delta-E= -0.000019226976 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266578096 IErMin= 1 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.45D-05 DE=-1.92D-05 OVMax= 1.36D-06 Cycle 9 Pass 1 IDiag 1: E= -382.308266579202 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266579202 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=1.03D-05 DE=-1.11D-09 OVMax= 5.64D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308266579547 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308266579547 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.347D+00 0.657D+00 Coeff: -0.385D-02 0.347D+00 0.657D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.01D-06 DE=-3.45D-10 OVMax= 3.12D-06 Cycle 11 Pass 1 IDiag 1: E= -382.308266579674 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579674 IErMin= 4 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.187D+00 0.378D+00 0.446D+00 Coeff: -0.114D-01 0.187D+00 0.378D+00 0.446D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.46D-06 DE=-1.27D-10 OVMax= 1.33D-06 Cycle 12 Pass 1 IDiag 1: E= -382.308266579682 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 9.57D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579682 IErMin= 5 ErrMin= 9.57D-08 ErrMax= 9.57D-08 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 6.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.460D-01 0.933D-01 0.228D+00 0.637D+00 Coeff: -0.445D-02 0.460D-01 0.933D-01 0.228D+00 0.637D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.90D-07 DE=-7.73D-12 OVMax= 1.41D-07 Cycle 13 Pass 1 IDiag 1: E= -382.308266579681 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308266579682 IErMin= 6 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 3.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03 0.454D-02 0.684D-02 0.672D-01 0.288D+00 0.635D+00 Coeff: -0.986D-03 0.454D-02 0.684D-02 0.672D-01 0.288D+00 0.635D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=4.30D-08 DE= 6.82D-13 OVMax= 1.08D-08 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 13 cycles Convg = 0.3543D-08 -V/T = 2.0172 KE= 3.758473468332D+02 PE=-1.776414687050D+03 EE= 5.723597445059D+02 Leave Link 502 at Sat Oct 31 14:39:53 2009, MaxMem= 805306368 cpu: 7.0 (Enter /ichec/packages/gaussian/09a02/l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Sat Oct 31 14:39:53 2009, MaxMem= 805306368 cpu: 0.3 (Enter /ichec/packages/gaussian/09a02/l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 805306204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2480631. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 2.92D-14 3.33D-08 XBig12= 2.28D+02 1.34D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.92D-14 3.33D-08 XBig12= 4.09D+01 2.36D+00. 3 vectors produced by pass 2 Test12= 2.92D-14 3.33D-08 XBig12= 2.40D+00 7.16D-01. 3 vectors produced by pass 3 Test12= 2.92D-14 3.33D-08 XBig12= 4.37D-01 2.53D-01. 3 vectors produced by pass 4 Test12= 2.92D-14 3.33D-08 XBig12= 1.49D-02 5.28D-02. 3 vectors produced by pass 5 Test12= 2.92D-14 3.33D-08 XBig12= 7.75D-03 2.99D-02. 3 vectors produced by pass 6 Test12= 2.92D-14 3.33D-08 XBig12= 4.09D-05 2.58D-03. 2 vectors produced by pass 7 Test12= 2.92D-14 3.33D-08 XBig12= 1.56D-07 8.62D-05. 2 vectors produced by pass 8 Test12= 2.92D-14 3.33D-08 XBig12= 9.54D-10 7.20D-06. 2 vectors produced by pass 9 Test12= 2.92D-14 3.33D-08 XBig12= 1.07D-12 2.54D-07. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Oct 31 14:39:54 2009, MaxMem= 805306368 cpu: 10.6 (Enter /ichec/packages/gaussian/09a02/l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Sat Oct 31 14:39:55 2009, MaxMem= 805306368 cpu: 1.2 (Enter /ichec/packages/gaussian/09a02/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Oct 31 14:39:55 2009, MaxMem= 805306368 cpu: 0.8 (Enter /ichec/packages/gaussian/09a02/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 805306104. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Oct 31 14:39:58 2009, MaxMem= 805306368 cpu: 21.2 (Enter /ichec/packages/gaussian/09a02/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 805306164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2481054. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 30 vectors produced by pass 0 Test12= 2.65D-15 3.03D-09 XBig12= 1.10D-01 2.09D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.65D-15 3.03D-09 XBig12= 1.98D-02 5.35D-02. 30 vectors produced by pass 2 Test12= 2.65D-15 3.03D-09 XBig12= 3.30D-04 5.25D-03. 30 vectors produced by pass 3 Test12= 2.65D-15 3.03D-09 XBig12= 1.46D-06 2.03D-04. 30 vectors produced by pass 4 Test12= 2.65D-15 3.03D-09 XBig12= 2.48D-09 1.04D-05. 16 vectors produced by pass 5 Test12= 2.65D-15 3.03D-09 XBig12= 1.41D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 2.65D-15 3.03D-09 XBig12= 5.00D-16 3.47D-09. Inverted reduced A of dimension 168 with in-core refinement. FullF1: Do perturbations 1 to 33. Isotropic polarizability for W= 0.000000 74.20 Bohr**3. FullF1: Do perturbations 1 to 6. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Oct 31 14:40:01 2009, MaxMem= 805306368 cpu: 25.9 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.021502 2 C -0.079686 3 C -0.083002 4 C 0.021502 5 C -0.079686 6 H 0.058835 7 H 0.057849 8 H 0.058835 9 C 0.038356 10 C -0.167047 11 H 0.050754 12 H 0.023536 13 H 0.078905 14 C 0.038356 15 H 0.023536 16 C -0.167047 17 H 0.050754 18 H 0.078905 19 C -0.083002 20 H 0.057849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021502 2 C -0.020852 3 C -0.025154 4 C 0.021502 5 C -0.020852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.061891 10 C -0.037388 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.061891 15 H 0.000000 16 C -0.037388 17 H 0.000000 18 H 0.000000 19 C -0.025154 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993291313D+02 E-N=-1.776414687584D+03 KE= 3.758473468332D+02 Symmetry AG KE= 1.814054756615D+02 Symmetry BG KE= 7.823291432145D+00 Symmetry AU KE= 4.696947504294D+00 Symmetry BU KE= 1.819216322353D+02 Exact polarizability: 68.238 6.778 143.010 0.000 0.000 11.343 Approx polarizability: 124.068 22.165 223.847 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:40:02 2009, MaxMem= 805306368 cpu: 7.2 (Enter /ichec/packages/gaussian/09a02/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Oct 31 14:40:03 2009, MaxMem= 805306368 cpu: 1.5 (Enter /ichec/packages/gaussian/09a02/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 31 14:40:03 2009, MaxMem= 805306368 cpu: 0.4 (Enter /ichec/packages/gaussian/09a02/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sat Oct 31 14:40:05 2009, MaxMem= 805306368 cpu: 14.4 (Enter /ichec/packages/gaussian/09a02/l716.exe) Dipole =-3.10862447D-15-1.43884904D-13 3.78836684D-33 Polarizability= 6.82381530D+01 6.77760228D+00 1.43009891D+02 4.04412823D-12 6.38501385D-11 1.13434632D+01 HyperPolar =-1.02373200D-08-1.84224500D-09-7.87445566D-09 -3.34663912D-08-3.02578202D-10-1.67588102D-10 -2.87409232D-09-9.78089339D-11 4.46482966D-10 -2.35915043D-11 Full mass-weighted force constant matrix: Low frequencies --- -6.0605 -4.5985 -0.0008 -0.0003 -0.0002 3.9424 Low frequencies --- 52.7880 83.9564 148.1569 Diagonal vibrational polarizability: 0.2938681 1.4988074 3.7213228 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 52.7880 83.9367 148.1569 Red. masses -- 3.2050 2.4755 2.0858 Frc consts -- 0.0053 0.0103 0.0270 IR Inten -- 0.0323 0.0000 0.3826 Raman Activ -- 0.0000 2.6866 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.03 2 6 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.03 5 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.09 6 1 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 -0.08 7 1 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.06 8 1 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.08 9 6 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.18 10 6 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.45 0.00 0.00 -0.36 12 1 0.00 0.00 0.21 0.00 0.00 0.40 0.00 0.00 0.52 13 1 0.00 0.00 -0.31 0.00 0.00 -0.10 0.00 0.00 0.21 14 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.18 15 1 0.00 0.00 0.21 0.00 0.00 -0.40 0.00 0.00 0.52 16 6 0.00 0.00 -0.27 0.00 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.00 -0.49 0.00 0.00 0.45 0.00 0.00 -0.36 18 1 0.00 0.00 -0.31 0.00 0.00 0.10 0.00 0.00 0.21 19 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.08 20 1 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.06 4 5 6 BU AG BG Frequencies -- 178.6727 262.8397 297.7971 Red. masses -- 3.3792 3.2173 2.3515 Frc consts -- 0.0636 0.1310 0.1229 IR Inten -- 0.2686 0.0000 0.0000 Raman Activ -- 0.0000 7.6260 1.8570 Depolar (P) -- 0.0000 0.3932 0.7500 Depolar (U) -- 0.0000 0.5645 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 -0.12 -0.05 0.00 0.00 0.00 0.18 2 6 -0.11 0.01 0.00 -0.08 0.07 0.00 0.00 0.00 0.10 3 6 -0.11 0.02 0.00 0.06 0.10 0.00 0.00 0.00 -0.12 4 6 -0.10 0.02 0.00 0.12 0.05 0.00 0.00 0.00 -0.18 5 6 -0.11 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 -0.10 6 1 -0.11 0.00 0.00 -0.15 0.14 0.00 0.00 0.00 0.13 7 1 -0.12 0.02 0.00 0.09 0.19 0.00 0.00 0.00 -0.18 8 1 -0.11 0.00 0.00 0.15 -0.14 0.00 0.00 0.00 -0.13 9 6 0.05 0.05 0.00 0.05 0.04 0.00 0.00 0.00 0.05 10 6 0.23 -0.10 0.00 -0.12 0.20 0.00 0.00 0.00 0.03 11 1 0.21 -0.29 0.00 -0.09 0.41 0.00 0.00 0.00 -0.32 12 1 0.09 0.22 0.00 0.03 -0.09 0.00 0.00 0.00 0.40 13 1 0.43 -0.03 0.00 -0.33 0.13 0.00 0.00 0.00 0.36 14 6 0.05 0.05 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.05 15 1 0.09 0.22 0.00 -0.03 0.09 0.00 0.00 0.00 -0.40 16 6 0.23 -0.10 0.00 0.12 -0.20 0.00 0.00 0.00 -0.03 17 1 0.21 -0.29 0.00 0.09 -0.41 0.00 0.00 0.00 0.32 18 1 0.43 -0.03 0.00 0.33 -0.13 0.00 0.00 0.00 -0.36 19 6 -0.11 0.02 0.00 -0.06 -0.10 0.00 0.00 0.00 0.12 20 1 -0.12 0.02 0.00 -0.09 -0.19 0.00 0.00 0.00 0.18 7 8 9 AG AU AU Frequencies -- 407.3942 424.4503 467.4912 Red. masses -- 4.7928 3.0389 2.2572 Frc consts -- 0.4687 0.3226 0.2907 IR Inten -- 0.0000 0.1044 5.7875 Raman Activ -- 1.4649 0.0000 0.0000 Depolar (P) -- 0.2030 0.0000 0.0000 Depolar (U) -- 0.3375 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 2 6 0.16 -0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 3 6 0.00 -0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 4 6 -0.14 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 5 6 -0.16 0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 6 1 0.16 -0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 7 1 -0.08 -0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 8 1 -0.16 0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 9 6 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 10 6 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 1 0.08 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 12 1 0.02 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 13 1 0.14 0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 14 6 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 15 1 -0.02 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 16 6 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 1 -0.08 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 18 1 -0.14 -0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 19 6 0.00 0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 20 1 0.08 0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 10 11 12 BU AG BG Frequencies -- 485.8775 577.9704 656.1724 Red. masses -- 3.2335 2.8257 2.0771 Frc consts -- 0.4498 0.5561 0.5269 IR Inten -- 1.8992 0.0000 0.0000 Raman Activ -- 0.0000 9.6553 12.5990 Depolar (P) -- 0.0000 0.3318 0.7500 Depolar (U) -- 0.0000 0.4983 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 -0.12 0.00 0.00 0.00 0.04 2 6 -0.07 -0.10 0.00 -0.02 0.02 0.00 0.00 0.00 -0.11 3 6 -0.07 -0.09 0.00 0.13 0.07 0.00 0.00 0.00 0.12 4 6 -0.04 -0.06 0.00 0.06 0.12 0.00 0.00 0.00 -0.04 5 6 -0.07 -0.10 0.00 0.02 -0.02 0.00 0.00 0.00 0.11 6 1 -0.08 -0.10 0.00 -0.16 0.18 0.00 0.00 0.00 -0.19 7 1 -0.08 -0.10 0.00 0.14 0.09 0.00 0.00 0.00 0.16 8 1 -0.08 -0.10 0.00 0.16 -0.18 0.00 0.00 0.00 0.19 9 6 0.17 0.03 0.00 -0.17 0.09 0.00 0.00 0.00 -0.14 10 6 0.03 0.19 0.00 -0.02 -0.06 0.00 0.00 0.00 0.02 11 1 0.07 0.50 0.00 -0.07 -0.43 0.00 0.00 0.00 -0.30 12 1 0.18 0.06 0.00 -0.18 0.04 0.00 0.00 0.00 0.19 13 1 -0.26 0.09 0.00 0.32 0.05 0.00 0.00 0.00 0.51 14 6 0.17 0.03 0.00 0.17 -0.09 0.00 0.00 0.00 0.14 15 1 0.18 0.06 0.00 0.18 -0.04 0.00 0.00 0.00 -0.19 16 6 0.03 0.19 0.00 0.02 0.06 0.00 0.00 0.00 -0.02 17 1 0.07 0.50 0.00 0.07 0.43 0.00 0.00 0.00 0.30 18 1 -0.26 0.09 0.00 -0.32 -0.05 0.00 0.00 0.00 -0.51 19 6 -0.07 -0.09 0.00 -0.13 -0.07 0.00 0.00 0.00 -0.12 20 1 -0.08 -0.10 0.00 -0.14 -0.09 0.00 0.00 0.00 -0.16 13 14 15 AG AU BU Frequencies -- 673.2589 706.4107 734.7939 Red. masses -- 6.9116 1.4914 3.1874 Frc consts -- 1.8458 0.4385 1.0140 IR Inten -- 0.0000 0.4263 4.3206 Raman Activ -- 7.8174 0.0000 0.0000 Depolar (P) -- 0.7051 0.0000 0.0000 Depolar (U) -- 0.8270 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 2 6 0.16 0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 3 6 -0.24 0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 4 6 -0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 5 6 -0.16 -0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 6 1 0.22 0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 7 1 -0.28 0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 8 1 -0.22 -0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 9 6 -0.05 0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 10 6 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 11 1 -0.05 -0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 12 1 -0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 13 1 0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 15 1 0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 16 6 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 17 1 0.05 0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 18 1 -0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 19 6 0.24 -0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 20 1 0.28 -0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 16 17 18 BG AG BG Frequencies -- 810.1865 862.6788 895.7477 Red. masses -- 3.3381 4.4468 1.2562 Frc consts -- 1.2910 1.9498 0.5939 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 12.0304 8.6728 5.1904 Depolar (P) -- 0.7500 0.1695 0.7500 Depolar (U) -- 0.8571 0.2898 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.02 -0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.11 0.25 0.08 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.11 0.25 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.26 -0.02 0.08 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.11 -0.25 -0.08 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 -0.28 0.15 0.21 0.00 0.00 0.00 -0.50 7 1 0.00 0.00 0.29 0.19 -0.20 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 0.28 -0.15 -0.21 0.00 0.00 0.00 0.50 9 6 0.00 0.00 0.12 0.08 -0.11 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.21 0.04 0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.16 0.09 -0.11 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.41 -0.31 -0.18 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 -0.12 -0.08 0.11 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.16 -0.09 0.11 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.21 -0.04 -0.21 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.41 0.31 0.18 0.00 0.00 0.00 0.02 19 6 0.00 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 -0.07 20 1 0.00 0.00 -0.29 -0.19 0.20 0.00 0.00 0.00 0.49 19 20 21 AU BG AU Frequencies -- 897.5570 980.2309 980.3383 Red. masses -- 1.6929 1.3647 1.3674 Frc consts -- 0.8035 0.7726 0.7743 IR Inten -- 26.4057 0.0000 36.1943 Raman Activ -- 0.0000 2.6481 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 -0.50 12 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 13 1 0.00 0.00 0.19 0.00 0.00 0.49 0.00 0.00 -0.49 14 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 17 1 0.00 0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 -0.50 18 1 0.00 0.00 0.19 0.00 0.00 -0.49 0.00 0.00 -0.49 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 22 23 24 BG AU BU Frequencies -- 1020.0259 1038.5286 1073.5743 Red. masses -- 1.2577 1.3322 2.9253 Frc consts -- 0.7710 0.8465 1.9865 IR Inten -- 0.0000 0.0147 0.5989 Raman Activ -- 5.4023 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.09 0.21 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.05 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 0.48 -0.41 0.19 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.50 0.31 0.27 0.00 8 1 0.00 0.00 0.48 0.00 0.00 0.48 -0.41 0.19 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 0.11 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 17 1 0.00 0.00 0.03 0.00 0.00 0.02 0.03 0.11 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.09 0.21 0.00 0.00 20 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.31 0.27 0.00 25 26 27 BU AU BG Frequencies -- 1100.4001 1105.4115 1105.5654 Red. masses -- 1.4467 1.0901 1.0915 Frc consts -- 1.0321 0.7848 0.7860 IR Inten -- 8.9115 13.3291 0.0000 Raman Activ -- 0.0000 0.0000 1.8567 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 8 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 12 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 -0.58 13 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 0.24 14 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 0.58 16 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 0.33 18 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 -0.24 19 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.03 28 29 30 AG BU AG Frequencies -- 1109.0728 1205.8919 1263.8741 Red. masses -- 1.5057 1.3536 1.2451 Frc consts -- 1.0912 1.1597 1.1718 IR Inten -- 0.0000 1.5218 0.0000 Raman Activ -- 15.4468 0.0000 183.2102 Depolar (P) -- 0.2345 0.0000 0.2319 Depolar (U) -- 0.3799 0.0000 0.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.08 0.00 2 6 -0.05 -0.02 0.00 0.02 0.08 0.00 0.04 -0.01 0.00 3 6 -0.03 0.03 0.00 0.03 -0.05 0.00 0.04 0.03 0.00 4 6 -0.02 0.06 0.00 -0.03 -0.05 0.00 0.00 -0.08 0.00 5 6 0.05 0.02 0.00 0.02 0.08 0.00 -0.04 0.01 0.00 6 1 -0.10 0.03 0.00 -0.29 0.46 0.00 0.30 -0.32 0.00 7 1 -0.02 0.07 0.00 -0.07 -0.39 0.00 0.20 0.48 0.00 8 1 0.10 -0.03 0.00 -0.29 0.46 0.00 -0.30 0.32 0.00 9 6 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 10 6 0.04 -0.09 0.00 0.00 0.02 0.00 0.01 0.00 0.00 11 1 0.10 0.35 0.00 -0.01 -0.05 0.00 0.02 0.06 0.00 12 1 0.01 0.34 0.00 0.00 -0.03 0.00 -0.01 0.13 0.00 13 1 -0.40 -0.23 0.00 0.12 0.07 0.00 0.01 0.00 0.00 14 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 15 1 -0.01 -0.34 0.00 0.00 -0.03 0.00 0.01 -0.13 0.00 16 6 -0.04 0.09 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 17 1 -0.10 -0.35 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 18 1 0.40 0.23 0.00 0.12 0.07 0.00 -0.01 0.00 0.00 19 6 0.03 -0.03 0.00 0.03 -0.05 0.00 -0.04 -0.03 0.00 20 1 0.02 -0.07 0.00 -0.07 -0.39 0.00 -0.20 -0.48 0.00 31 32 33 BU AG BU Frequencies -- 1285.0561 1296.0506 1351.5509 Red. masses -- 2.3417 2.8069 5.1832 Frc consts -- 2.2784 2.7779 5.5784 IR Inten -- 0.1041 0.0000 9.4400 Raman Activ -- 0.0000 117.6844 0.0000 Depolar (P) -- 0.0000 0.3371 0.0000 Depolar (U) -- 0.0000 0.5042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.20 0.00 0.00 0.21 0.00 0.28 -0.08 0.00 2 6 -0.09 0.03 0.00 -0.01 0.12 0.00 -0.11 0.15 0.00 3 6 0.00 -0.07 0.00 0.06 -0.09 0.00 -0.12 -0.19 0.00 4 6 0.06 0.20 0.00 0.00 -0.21 0.00 0.28 -0.08 0.00 5 6 -0.09 0.03 0.00 0.01 -0.12 0.00 -0.11 0.15 0.00 6 1 0.10 -0.19 0.00 -0.22 0.40 0.00 -0.10 0.13 0.00 7 1 -0.15 -0.50 0.00 0.05 -0.20 0.00 0.08 0.38 0.00 8 1 0.10 -0.19 0.00 0.22 -0.40 0.00 -0.10 0.13 0.00 9 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.11 0.07 0.00 10 6 0.00 -0.03 0.00 0.03 0.03 0.00 0.06 -0.02 0.00 11 1 -0.01 -0.06 0.00 0.05 0.15 0.00 0.11 0.28 0.00 12 1 -0.01 -0.33 0.00 -0.02 0.38 0.00 -0.12 0.10 0.00 13 1 -0.09 -0.07 0.00 0.01 0.03 0.00 -0.10 -0.07 0.00 14 6 0.04 -0.02 0.00 0.08 -0.05 0.00 -0.11 0.07 0.00 15 1 -0.01 -0.33 0.00 0.02 -0.38 0.00 -0.12 0.10 0.00 16 6 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.06 -0.02 0.00 17 1 -0.01 -0.06 0.00 -0.05 -0.15 0.00 0.11 0.28 0.00 18 1 -0.09 -0.07 0.00 -0.01 -0.03 0.00 -0.10 -0.07 0.00 19 6 0.00 -0.07 0.00 -0.06 0.09 0.00 -0.12 -0.19 0.00 20 1 -0.15 -0.50 0.00 -0.05 0.20 0.00 0.08 0.38 0.00 34 35 36 AG BU AG Frequencies -- 1399.3807 1419.3438 1425.9357 Red. masses -- 1.4252 1.3402 1.2527 Frc consts -- 1.6444 1.5907 1.5008 IR Inten -- 0.0000 8.2410 0.0000 Raman Activ -- 18.2435 0.0000 60.8920 Depolar (P) -- 0.7225 0.0000 0.2901 Depolar (U) -- 0.8389 0.0000 0.4497 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.03 0.01 0.00 0.06 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.09 0.01 0.00 0.03 0.01 0.00 -0.06 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 6 1 -0.27 0.28 0.00 0.03 -0.03 0.00 -0.19 0.22 0.00 7 1 0.13 0.37 0.00 0.02 0.01 0.00 0.09 0.28 0.00 8 1 0.27 -0.28 0.00 0.03 -0.03 0.00 0.19 -0.22 0.00 9 6 0.07 -0.03 0.00 0.07 -0.01 0.00 -0.05 0.00 0.00 10 6 -0.06 0.01 0.00 -0.08 -0.01 0.00 0.06 0.02 0.00 11 1 -0.10 -0.24 0.00 -0.13 -0.31 0.00 0.10 0.22 0.00 12 1 0.14 0.30 0.00 0.20 0.57 0.00 -0.15 -0.48 0.00 13 1 0.01 0.03 0.00 -0.04 -0.01 0.00 0.04 0.02 0.00 14 6 -0.07 0.03 0.00 0.07 -0.01 0.00 0.05 0.00 0.00 15 1 -0.14 -0.30 0.00 0.20 0.57 0.00 0.15 0.48 0.00 16 6 0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.06 -0.02 0.00 17 1 0.10 0.24 0.00 -0.13 -0.31 0.00 -0.10 -0.22 0.00 18 1 -0.01 -0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 19 6 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 20 1 -0.13 -0.37 0.00 0.02 0.01 0.00 -0.09 -0.28 0.00 37 38 39 BU AG BU Frequencies -- 1515.4286 1564.9376 1574.6576 Red. masses -- 2.5348 1.3007 1.2986 Frc consts -- 3.4298 1.8769 1.8971 IR Inten -- 18.8669 0.0000 0.5217 Raman Activ -- 0.0000 345.0905 0.0000 Depolar (P) -- 0.0000 0.3382 0.0000 Depolar (U) -- 0.0000 0.5055 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 -0.02 0.03 0.00 0.04 0.02 0.00 2 6 -0.02 0.16 0.00 0.02 0.00 0.00 -0.02 -0.03 0.00 3 6 0.07 -0.12 0.00 -0.01 -0.03 0.00 0.00 0.04 0.00 4 6 -0.13 -0.01 0.00 0.02 -0.03 0.00 0.04 0.02 0.00 5 6 -0.02 0.16 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 6 1 0.40 -0.30 0.00 0.00 0.03 0.00 -0.02 -0.04 0.00 7 1 0.22 0.23 0.00 0.01 0.05 0.00 -0.07 -0.14 0.00 8 1 0.40 -0.30 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 6 0.00 -0.07 0.00 0.03 0.10 0.00 -0.03 -0.08 0.00 10 6 0.01 0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 11 1 0.03 0.14 0.00 -0.05 -0.41 0.00 0.04 0.41 0.00 12 1 0.00 -0.05 0.00 -0.03 -0.20 0.00 0.03 0.24 0.00 13 1 0.22 0.11 0.00 -0.48 -0.18 0.00 0.45 0.16 0.00 14 6 0.00 -0.07 0.00 -0.03 -0.10 0.00 -0.03 -0.08 0.00 15 1 0.00 -0.05 0.00 0.03 0.20 0.00 0.03 0.24 0.00 16 6 0.01 0.03 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 17 1 0.03 0.14 0.00 0.05 0.41 0.00 0.04 0.41 0.00 18 1 0.22 0.11 0.00 0.48 0.18 0.00 0.45 0.16 0.00 19 6 0.07 -0.12 0.00 0.01 0.03 0.00 0.00 0.04 0.00 20 1 0.22 0.23 0.00 -0.01 -0.05 0.00 -0.07 -0.14 0.00 40 41 42 BU AG AG Frequencies -- 1641.3862 1691.5895 1739.8213 Red. masses -- 2.4906 5.1069 5.6028 Frc consts -- 3.9535 8.6099 9.9923 IR Inten -- 15.0523 0.0000 0.0000 Raman Activ -- 0.0000 18.8511 1063.2992 Depolar (P) -- 0.0000 0.4224 0.3953 Depolar (U) -- 0.0000 0.5939 0.5666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.00 0.30 0.04 0.00 -0.02 0.19 0.00 2 6 0.12 -0.06 0.00 -0.20 0.05 0.00 0.12 -0.26 0.00 3 6 -0.08 -0.12 0.00 0.16 0.13 0.00 0.03 0.29 0.00 4 6 -0.05 0.16 0.00 -0.30 -0.04 0.00 0.02 -0.19 0.00 5 6 0.12 -0.06 0.00 0.20 -0.05 0.00 -0.12 0.26 0.00 6 1 -0.23 0.37 0.00 0.08 -0.32 0.00 -0.30 0.21 0.00 7 1 0.11 0.45 0.00 0.04 -0.30 0.00 -0.20 -0.32 0.00 8 1 -0.23 0.37 0.00 -0.08 0.32 0.00 0.30 -0.21 0.00 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 10 6 -0.02 -0.02 0.00 0.04 0.06 0.00 -0.02 -0.03 0.00 11 1 -0.01 0.09 0.00 0.00 -0.23 0.00 -0.01 0.07 0.00 12 1 0.03 -0.03 0.00 -0.03 -0.17 0.00 -0.01 -0.06 0.00 13 1 0.13 0.03 0.00 -0.18 -0.01 0.00 0.04 -0.01 0.00 14 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.06 0.00 15 1 0.03 -0.03 0.00 0.03 0.17 0.00 0.01 0.06 0.00 16 6 -0.02 -0.02 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 17 1 -0.01 0.09 0.00 0.00 0.23 0.00 0.01 -0.07 0.00 18 1 0.13 0.03 0.00 0.18 0.01 0.00 -0.04 0.01 0.00 19 6 -0.08 -0.12 0.00 -0.16 -0.13 0.00 -0.03 -0.29 0.00 20 1 0.11 0.45 0.00 -0.04 0.30 0.00 0.20 0.32 0.00 43 44 45 AG BU BU Frequencies -- 1814.1806 1815.0417 3397.7985 Red. masses -- 3.9927 3.9551 1.0629 Frc consts -- 7.7425 7.6768 7.2301 IR Inten -- 0.0000 1.4854 98.3707 Raman Activ -- 503.1949 0.0000 0.0000 Depolar (P) -- 0.2839 0.0000 0.0000 Depolar (U) -- 0.4423 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.05 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 8 1 0.02 -0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 9 6 -0.14 -0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 10 6 0.15 0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 11 1 0.11 -0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 12 1 -0.07 0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 13 1 -0.34 0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 14 6 0.14 0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 15 1 0.07 -0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 16 6 -0.15 -0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 17 1 -0.11 0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 18 1 0.34 -0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 19 6 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.04 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 46 47 48 AG BU AG Frequencies -- 3398.5154 3439.0191 3439.0651 Red. masses -- 1.0629 1.0978 1.0978 Frc consts -- 7.2328 7.6495 7.6498 IR Inten -- 0.0000 4.3484 0.0000 Raman Activ -- 69.2055 0.0000 108.5386 Depolar (P) -- 0.1861 0.0000 0.2602 Depolar (U) -- 0.3138 0.0000 0.4130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 8 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 0.00 10 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.47 0.07 0.00 -0.15 0.02 0.00 0.15 -0.02 0.00 12 1 -0.17 0.03 0.00 0.67 -0.14 0.00 -0.67 0.14 0.00 13 1 0.16 -0.46 0.00 0.03 -0.09 0.00 -0.03 0.09 0.00 14 6 -0.01 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 15 1 0.17 -0.03 0.00 0.67 -0.14 0.00 0.67 -0.14 0.00 16 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 0.47 -0.07 0.00 -0.15 0.02 0.00 -0.15 0.02 0.00 18 1 -0.16 0.46 0.00 0.03 -0.09 0.00 0.03 -0.09 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 49 50 51 BU AG BU Frequencies -- 3448.4052 3451.9232 3468.4001 Red. masses -- 1.0917 1.0916 1.0985 Frc consts -- 7.6487 7.6636 7.7862 IR Inten -- 0.7998 0.0000 5.8529 Raman Activ -- 0.0000 58.2987 0.0000 Depolar (P) -- 0.0000 0.6082 0.0000 Depolar (U) -- 0.0000 0.7564 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 3 6 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.00 6 1 0.26 0.22 0.00 -0.26 -0.22 0.00 0.47 0.40 0.00 7 1 -0.58 0.20 0.00 0.58 -0.20 0.00 0.32 -0.11 0.00 8 1 0.26 0.22 0.00 0.26 0.22 0.00 0.47 0.40 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.05 -0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 20 1 -0.58 0.20 0.00 -0.58 0.20 0.00 0.32 -0.11 0.00 52 53 54 AG BU AG Frequencies -- 3471.3473 3549.6916 3549.7034 Red. masses -- 1.0995 1.1182 1.1182 Frc consts -- 7.8060 8.3016 8.3016 IR Inten -- 0.0000 0.0050 0.0000 Raman Activ -- 103.0729 0.0000 137.4725 Depolar (P) -- 0.2062 0.0000 0.5934 Depolar (U) -- 0.3419 0.0000 0.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.40 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 -0.40 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.05 -0.05 0.00 11 1 0.00 0.00 0.00 -0.49 0.07 0.00 -0.49 0.07 0.00 12 1 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 13 1 0.00 -0.01 0.00 -0.16 0.47 0.00 -0.16 0.47 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 16 6 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 0.05 0.00 17 1 0.00 0.00 0.00 -0.49 0.07 0.00 0.49 -0.07 0.00 18 1 0.00 0.01 0.00 -0.16 0.47 0.00 0.16 -0.47 0.00 19 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 130.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.088552634.890923024.97947 X -0.02413 0.99971 0.00000 Y 0.99971 0.02413 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22204 0.03287 0.02863 Rotational constants (GHZ): 4.62649 0.68494 0.59661 Zero-point vibrational energy 465080.1 (Joules/Mol) 111.15682 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.95 120.77 213.16 257.07 378.17 (Kelvin) 428.46 586.15 610.69 672.61 699.07 831.57 944.08 968.67 1016.37 1057.20 1165.68 1241.20 1288.78 1291.38 1410.33 1410.49 1467.59 1494.21 1544.63 1583.23 1590.44 1590.66 1595.71 1735.01 1818.43 1848.91 1864.73 1944.58 2013.39 2042.12 2051.60 2180.36 2251.59 2265.58 2361.59 2433.82 2503.21 2610.20 2611.44 4888.67 4889.70 4947.98 4948.04 4961.48 4966.54 4990.25 4994.49 5107.21 5107.23 Zero-point correction= 0.177140 (Hartree/Particle) Thermal correction to Energy= 0.186032 Thermal correction to Enthalpy= 0.186976 Thermal correction to Gibbs Free Energy= 0.143335 Sum of electronic and zero-point Energies= -382.131127 Sum of electronic and thermal Energies= -382.122235 Sum of electronic and thermal Enthalpies= -382.121290 Sum of electronic and thermal Free Energies= -382.164931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.737 33.566 91.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 28.143 Vibrational 114.959 27.605 23.205 Vibration 1 0.596 1.976 4.710 Vibration 2 0.601 1.960 3.797 Vibration 3 0.618 1.905 2.696 Vibration 4 0.629 1.869 2.342 Vibration 5 0.670 1.741 1.643 Vibration 6 0.691 1.678 1.429 Vibration 7 0.772 1.454 0.936 Vibration 8 0.786 1.417 0.877 Vibration 9 0.825 1.322 0.745 Vibration 10 0.842 1.281 0.694 Vibration 11 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.117613D-65 -65.929544 -151.808385 Total V=0 0.353892D+16 15.548871 35.802598 Vib (Bot) 0.639077D-79 -79.194447 -182.351953 Vib (Bot) 1 0.391501D+01 0.592733 1.364818 Vib (Bot) 2 0.245203D+01 0.389525 0.896915 Vib (Bot) 3 0.136933D+01 0.136509 0.314324 Vib (Bot) 4 0.112464D+01 0.051013 0.117463 Vib (Bot) 5 0.737937D+00 -0.131980 -0.303896 Vib (Bot) 6 0.639401D+00 -0.194226 -0.447223 Vib (Bot) 7 0.435123D+00 -0.361388 -0.832127 Vib (Bot) 8 0.412276D+00 -0.384812 -0.886063 Vib (Bot) 9 0.361569D+00 -0.441809 -1.017303 Vib (Bot) 10 0.342476D+00 -0.465370 -1.071553 Vib (Bot) 11 0.264186D+00 -0.578090 -1.331101 Vib (V=0) 0.192295D+03 2.283968 5.259031 Vib (V=0) 1 0.444681D+01 0.648049 1.492187 Vib (V=0) 2 0.300249D+01 0.477481 1.099441 Vib (V=0) 3 0.195776D+01 0.291760 0.671803 Vib (V=0) 4 0.173078D+01 0.238241 0.548571 Vib (V=0) 5 0.139138D+01 0.143445 0.330293 Vib (V=0) 6 0.131169D+01 0.117830 0.271313 Vib (V=0) 7 0.116282D+01 0.065513 0.150849 Vib (V=0) 8 0.114805D+01 0.059961 0.138066 Vib (V=0) 9 0.111703D+01 0.048067 0.110678 Vib (V=0) 10 0.110604D+01 0.043773 0.100790 Vib (V=0) 11 0.106550D+01 0.027555 0.063448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583126D+08 7.765762 17.881328 Rotational 0.315603D+06 5.499141 12.662239 Notitle IR Spectrum 333333333 11 1 1 1 111 111 111111111111 544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X XXX X X XX XXX XX X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Notitle Raman Spectrum 3333333333 11 1 1 1 111 111 111111111111 5544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 5576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 0018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X X XX X X X X X XX X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017492 0.000000000 -0.000046485 2 6 -0.000034928 0.000000000 0.000009100 3 6 0.000018506 0.000000000 -0.000001563 4 6 0.000017492 0.000000000 0.000046485 5 6 0.000034928 0.000000000 -0.000009100 6 1 0.000001513 0.000000000 -0.000004674 7 1 -0.000008082 0.000000000 0.000003395 8 1 -0.000001513 0.000000000 0.000004674 9 6 -0.000034602 0.000000000 -0.000043235 10 6 0.000011765 0.000000000 -0.000002229 11 1 0.000008207 0.000000000 0.000013657 12 1 -0.000003352 0.000000000 0.000008412 13 1 -0.000005130 0.000000000 0.000006982 14 6 0.000034602 0.000000000 0.000043235 15 1 0.000003352 0.000000000 -0.000008412 16 6 -0.000011765 0.000000000 0.000002229 17 1 -0.000008207 0.000000000 -0.000013657 18 1 0.000005130 0.000000000 -0.000006982 19 6 -0.000018506 0.000000000 0.000001563 20 1 0.000008082 0.000000000 -0.000003395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046485 RMS 0.000016162 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000030( 1) 3 C 2 0.000037( 2) 1 0.000289( 20) 4 C 3 0.000004( 3) 2 0.000252( 21) 1 0.000000( 38) 0 5 C 4 0.000006( 4) 3 0.000075( 22) 2 0.000000( 39) 0 6 H 2 -0.000004( 5) 1 -0.000007( 23) 5 0.000000( 40) 0 7 H 3 0.000004( 6) 2 -0.000017( 24) 1 0.000000( 41) 0 8 H 5 -0.000004( 7) 4 -0.000007( 25) 3 0.000000( 42) 0 9 C 4 -0.000028( 8) 3 -0.000099( 26) 2 0.000000( 43) 0 10 C 9 0.000008( 9) 4 0.000098( 27) 3 0.000000( 44) 0 11 H 10 -0.000012( 10) 9 0.000023( 28) 4 0.000000( 45) 0 12 H 9 0.000009( 11) 4 -0.000004( 29) 3 0.000000( 46) 0 13 H 10 0.000000( 12) 9 -0.000018( 30) 4 0.000000( 47) 0 14 C 1 -0.000028( 13) 2 0.000099( 31) 3 0.000000( 48) 0 15 H 14 0.000009( 14) 1 -0.000004( 32) 2 0.000000( 49) 0 16 C 14 0.000008( 15) 1 0.000098( 33) 2 0.000000( 50) 0 17 H 16 -0.000012( 16) 14 0.000023( 34) 1 0.000000( 51) 0 18 H 16 0.000000( 17) 14 -0.000018( 35) 1 0.000000( 52) 0 19 C 5 0.000010( 18) 4 0.000007( 36) 3 0.000000( 53) 0 20 H 19 0.000004( 19) 5 -0.000017( 37) 4 0.000000( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000289335 RMS 0.000060615 Leave Link 716 at Sat Oct 31 14:40:13 2009, MaxMem= 805306368 cpu: 42.1 (Enter /ichec/packages/gaussian/09a02/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00454 0.00469 0.03060 0.03271 0.03468 Eigenvalues --- 0.03814 0.06548 0.07348 0.08312 0.08396 Eigenvalues --- 0.09503 0.10540 0.13870 0.13893 0.15635 Eigenvalues --- 0.17297 0.18305 0.19046 0.20001 0.22432 Eigenvalues --- 0.22747 0.23282 0.23509 0.27877 0.28811 Eigenvalues --- 0.30354 0.31974 0.34391 0.36443 0.37073 Eigenvalues --- 0.37778 0.41147 0.41340 0.41733 0.41902 Eigenvalues --- 0.42026 0.42407 0.42654 0.42760 0.42890 Eigenvalues --- 0.42986 0.44358 0.47941 0.50714 0.52600 Eigenvalues --- 0.54529 0.57253 0.60169 0.70966 0.71031 Eigenvalues --- 0.73547 1.72239 3.05579 26.84059 Angle between quadratic step and forces= 56.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.68559 0.00003 0.00000 0.00004 0.00004 2.68563 B2 2.64972 0.00004 0.00000 -0.00005 -0.00005 2.64967 B3 2.68804 0.00000 0.00000 -0.00005 -0.00005 2.68798 B4 2.68559 0.00001 0.00000 0.00004 0.00004 2.68564 B5 2.07420 0.00000 0.00000 0.00001 0.00001 2.07421 B6 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 B7 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 B8 2.83007 -0.00003 0.00000 -0.00014 -0.00014 2.82993 B9 2.54030 0.00001 0.00000 0.00001 0.00001 2.54031 B10 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07110 B11 2.07947 0.00001 0.00000 0.00003 0.00003 2.07949 B12 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 B13 2.83007 -0.00003 0.00000 -0.00019 -0.00019 2.82988 B14 2.07947 0.00001 0.00000 0.00003 0.00003 2.07949 B15 2.54030 0.00001 0.00000 0.00002 0.00002 2.54031 B16 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07110 B17 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 B18 2.64972 0.00001 0.00000 0.00010 0.00010 2.64982 B19 2.07617 0.00000 0.00000 0.00002 0.00002 2.07619 A1 2.10935 0.00029 0.00000 0.00025 0.00025 2.10960 A2 2.11802 0.00025 0.00000 0.00000 0.00000 2.11803 A3 2.05581 0.00008 0.00000 -0.00008 -0.00008 2.05573 A4 2.09029 -0.00001 0.00000 -0.00017 -0.00017 2.09012 A5 2.08792 -0.00002 0.00000 -0.00009 -0.00009 2.08783 A6 2.09029 -0.00001 0.00000 -0.00003 -0.00003 2.09026 A7 2.07994 -0.00010 0.00000 -0.00013 -0.00013 2.07981 A8 2.20947 0.00010 0.00000 0.00031 0.00031 2.20978 A9 2.14059 0.00002 0.00000 0.00014 0.00014 2.14074 A10 1.99725 0.00000 0.00000 -0.00016 -0.00016 1.99709 A11 2.11583 -0.00002 0.00000 -0.00015 -0.00015 2.11568 A12 2.14744 0.00010 0.00000 0.00035 0.00035 2.14779 A13 1.99725 0.00000 0.00000 -0.00015 -0.00015 1.99709 A14 2.20947 0.00010 0.00000 0.00029 0.00029 2.20976 A15 2.14059 0.00002 0.00000 0.00013 0.00013 2.14073 A16 2.11583 -0.00002 0.00000 -0.00015 -0.00015 2.11568 A17 2.10935 0.00001 0.00000 0.00001 0.00001 2.10936 A18 2.08792 -0.00002 0.00000 -0.00016 -0.00016 2.08776 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.009207D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4212 -DE/DX = 0.0 ! ! B2 1.4022 -DE/DX = 0.0 ! ! B3 1.4224 -DE/DX = 0.0 ! ! B4 1.4212 -DE/DX = 0.0 ! ! B5 1.0976 -DE/DX = 0.0 ! ! B6 1.0987 -DE/DX = 0.0 ! ! B7 1.0976 -DE/DX = 0.0 ! ! B8 1.4976 -DE/DX = 0.0 ! ! B9 1.3443 -DE/DX = 0.0 ! ! B10 1.096 -DE/DX = 0.0 ! ! B11 1.1004 -DE/DX = 0.0 ! ! B12 1.0962 -DE/DX = 0.0 ! ! B13 1.4976 -DE/DX = 0.0 ! ! B14 1.1004 -DE/DX = 0.0 ! ! B15 1.3443 -DE/DX = 0.0 ! ! B16 1.096 -DE/DX = 0.0 ! ! B17 1.0962 -DE/DX = 0.0 ! ! B18 1.4022 -DE/DX = 0.0 ! ! B19 1.0987 -DE/DX = 0.0 ! ! A1 120.857 -DE/DX = 0.0003 ! ! A2 121.3537 -DE/DX = 0.0003 ! ! A3 117.7892 -DE/DX = 0.0001 ! ! A4 119.7646 -DE/DX = 0.0 ! ! A5 119.6288 -DE/DX = 0.0 ! ! A6 119.7646 -DE/DX = 0.0 ! ! A7 119.1716 -DE/DX = -0.0001 ! ! A8 126.5934 -DE/DX = 0.0001 ! ! A9 122.647 -DE/DX = 0.0 ! ! A10 114.4338 -DE/DX = 0.0 ! ! A11 121.2283 -DE/DX = 0.0 ! ! A12 123.0392 -DE/DX = 0.0001 ! ! A13 114.4338 -DE/DX = 0.0 ! ! A14 126.5934 -DE/DX = 0.0001 ! ! A15 122.647 -DE/DX = 0.0 ! ! A16 121.2283 -DE/DX = 0.0 ! ! A17 120.857 -DE/DX = 0.0 ! ! A18 119.6288 -DE/DX = 0.0 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 180.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 180.0 -DE/DX = 0.0 ! ! D8 0.0 -DE/DX = 0.0 ! ! D9 0.0 -DE/DX = 0.0 ! ! D10 180.0 -DE/DX = 0.0 ! ! D11 180.0 -DE/DX = 0.0 ! ! D12 180.0 -DE/DX = 0.0 ! ! D13 0.0 -DE/DX = 0.0 ! ! D14 0.0 -DE/DX = 0.0 ! ! D15 180.0 -DE/DX = 0.0 ! ! D16 0.0 -DE/DX = 0.0 ! ! D17 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 31 14:40:14 2009, MaxMem= 805306368 cpu: 9.1 (Enter /ichec/packages/gaussian/09a02/l9999.exe) 1\1\GINC-R2I1N15\Freq\RB3LYP\STO-3G\C10H10\NOBOYLE\31-Oct-2009\1\\#p r b3lyp/sto-3g freq=raman\\Notitle\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2 ,1,D1,0\C,4,B4,3,A3,2,D2,0\H,2,B5,1,A4,5,D3,0\H,3,B6,2,A5,1,D4,0\H,5,B 7,4,A6,3,D5,0\C,4,B8,3,A7,2,D6,0\C,9,B9,4,A8,3,D7,0\H,10,B10,9,A9,4,D8 ,0\H,9,B11,4,A10,3,D9,0\H,10,B12,9,A11,4,D10,0\C,1,B13,2,A12,3,D11,0\H ,14,B14,1,A13,2,D12,0\C,14,B15,1,A14,2,D13,0\H,16,B16,14,A15,1,D14,0\H ,16,B17,14,A16,1,D15,0\C,5,B18,4,A17,3,D16,0\H,19,B19,5,A18,4,D17,0\\B 1=1.42115359\B2=1.4021734\B3=1.42244766\B4=1.42115359\B5=1.09761941\B6 =1.09866227\B7=1.09761941\B8=1.49760663\B9=1.34426798\B10=1.09599008\B 11=1.10040656\B12=1.09622825\B13=1.49760663\B14=1.10040656\B15=1.34426 798\B16=1.09599008\B17=1.09622825\B18=1.4021734\B19=1.09866227\A1=120. 85704891\A2=121.35373441\A3=117.78921668\A4=119.76455629\A5=119.628840 41\A6=119.76455629\A7=119.17161712\A8=126.5934113\A9=122.64703396\A10= 114.43382075\A11=121.22829314\A12=123.0391662\A13=114.43382075\A14=126 .5934113\A15=122.64703396\A16=121.22829314\A17=120.85704891\A18=119.62 884041\D1=0.\D2=0.\D3=180.\D4=180.\D5=180.\D6=180.\D7=180.\D8=0.\D9=0. \D10=180.\D11=180.\D12=180.\D13=0.\D14=0.\D15=180.\D16=0.\D17=180.\\Ve rsion=EM64L-G09RevA.02\State=1-AG\HF=-382.3082666\RMSD=3.543e-09\RMSF= 1.616e-05\ZeroPoint=0.1771397\Thermal=0.1860319\Dipole=0.,0.,0.\Dipole Deriv=0.1662169,0.,0.1239344,0.,0.0274543,0.,0.0520628,0.,-0.1291639,- 0.0336222,0.,-0.0958003,0.,-0.0831186,0.,-0.1071278,0.,-0.1223185,-0.2 102311,0.,-0.0118488,0.,-0.0908928,0.,-0.0188501,0.,0.0521166,0.166216 9,0.,0.1239344,0.,0.0274543,0.,0.0520628,0.,-0.1291639,-0.0336222,0.,- 0.0958003,0.,-0.0831186,0.,-0.1071278,0.,-0.1223185,0.031666,0.,-0.000 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8866,-0.00003139,0.,-0.00002088,-0.00000769,0.,-0.00000227,0.00001570, 0.,0.00018002,-0.00006026,0.,-0.00009467,0.00001723,0.,-0.00005246,-0. 00002059,0.,-0.00001574,0.00001871,0.,0.00003896,-0.00240048,0.,-0.002 65776,0.00055626,0.,0.00049454,0.06706359,0.,-0.39810931,-0.07353853,0 .,0.40920906,-0.00186636,0.,0.00335061,0.00031113,0.,0.00055721,0.0001 2365,0.,-0.00026375,0.00007926,0.,0.00016740,-0.00036985,0.,0.00038119 ,0.00005901,0.,-0.00007400,-0.00003328,0.,-0.00000426,-0.00007302,0.,- 0.00008029,-0.00000393,0.,-0.00007772,0.00001497,0.,0.00003222,-0.0000 0174,0.,0.00001871,0.00000272,0.,0.00000115,-0.00000979,0.,-0.00001625 ,-0.01792699,0.,-0.02345732,0.00177783,0.,-0.00019816,-0.27403410,0.,- 0.16790077,0.00912442,0.,0.01159428,0.28324862,0.,0.01293476,0.,0.,-0. 00043644,0.,0.,-0.00033541,0.,0.,0.00015182,0.,0.,-0.00090242,0.,0.,0. 00013788,0.,0.,0.00000422,0.,0.,0.00000846,0.,0.,-0.00000442,0.,0.,-0. 00001471,0.,0.,-0.00002017,0.,0.,0.00000283,0.,0.,0.00002722,0.,0.,0.0 0564353,0.,0.,-0.00929735,0.,0.,-0.03540580,0.,0.,0.00227215,0.,0.,0.0 2487738,0.00184633,0.,-0.00154167,0.00019318,0.,-0.00038707,-0.0000422 4,0.,0.00009907,-0.00005511,0.,0.00010009,0.00001053,0.,-0.00009262,0. 00014071,0.,0.00039113,0.00003252,0.,0.00002452,0.00007241,0.,0.000048 52,-0.00002722,0.,-0.00011317,0.00004021,0.,0.00006597,-0.00001507,0., 0.00003896,0.00001895,0.,0.00001378,-0.00001625,0.,-0.00002752,0.01767 064,0.,0.01198359,-0.00013822,0.,0.00182602,-0.17114575,0.,-0.20780623 ,-0.02588244,0.,-0.00851171,0.17687276,0.,0.20304863,-0.28186496,0.,0. 04634816,0.04068387,0.,0.09286929,-0.08607948,0.,-0.00350231,0.0387991 0,0.,-0.10187932,-0.32269896,0.,-0.05238495,0.00045149,0.,-0.00245657, -0.00076731,0.,0.00007240,-0.01653229,0.,-0.02130069,0.00881328,0.,0.0 0514248,-0.00308459,0.,0.00200152,0.00029823,0.,-0.00007157,0.00073277 ,0.,0.00052147,0.00012365,0.,-0.00004224,-0.05069773,0.,0.00933007,0.0 0164466,0.,0.00253303,0.00747632,0.,-0.00455999,0.00007046,0.,-0.00008 655,-0.00037638,0.,0.00045627,0.72920927,0.,-0.06665363,0.,0.,0.006516 49,0.,0.,-0.00714725,0.,0.,0.00696344,0.,0.,-0.06248074,0.,0.,0.007732 89,0.,0.,-0.00090382,0.,0.,0.00370924,0.,0.,0.00691539,0.,0.,-0.000456 78,0.,0.,0.00014693,0.,0.,-0.00000130,0.,0.,-0.00033541,0.,0.,0.003943 71,0.,0.,-0.00087236,0.,0.,0.00143985,0.,0.,0.00003370,0.,0.,0.0000296 6,0.,0.,0.14136355,0.13134731,0.,-0.19222263,0.03383870,0.,-0.02549407 ,-0.00350231,0.,0.00092011,-0.03014569,0.,-0.03368853,-0.15508112,0.,- 0.20944742,-0.00093404,0.,-0.00567965,-0.00010996,0.,0.00132231,0.0184 5364,0.,0.01180930,0.00430521,0.,-0.00505543,0.00047331,0.,0.00073694, -0.00028095,0.,0.00025817,-0.00135277,0.,-0.00062948,-0.00026375,0.,0. 00009907,-0.01602009,0.,0.01274623,-0.00220384,0.,0.00161557,-0.004501 06,0.,-0.00356408,0.00001437,0.,-0.00016439,-0.00096144,0.,0.00078000, 0.01926013,0.,0.85217648,0.00324674,0.,0.03062702,-0.00558747,0.,0.000 90563,-0.00076731,0.,-0.00010996,-0.00490127,0.,-0.00092176,0.00424883 ,0.,-0.03215639,0.00027247,0.,0.00154912,0.00019345,0.,-0.00001925,0.0 0172143,0.,0.00019116,0.00069094,0.,-0.00130273,0.00006111,0.,0.000002 80,-0.00001232,0.,-0.00003139,-0.00039135,0.,-0.00021429,-0.00003328,0 .,0.00003252,0.00152092,0.,0.00200951,-0.00007122,0.,-0.00048162,0.000 10364,0.,-0.00032432,0.00010356,0.,0.00002936,-0.00004618,0.,-0.000032 21,-0.06620141,0.,0.00766433,0.06584872,0.,0.00245183,0.,0.,0.00738426 ,0.,0.,-0.00090382,0.,0.,0.00880431,0.,0.,0.00336360,0.,0.,0.00015352, 0.,0.,-0.00106620,0.,0.,-0.00512174,0.,0.,0.00015939,0.,0.,0.00002588, 0.,0.,0.00001358,0.,0.,-0.00022651,0.,0.,0.00000422,0.,0.,-0.00387382, 0.,0.,-0.00005813,0.,0.,0.00012268,0.,0.,-0.00008676,0.,0.,0.00032681, 0.,0.,-0.03994356,0.,0.,0.02847046,-0.00637214,0.,-0.00801350,0.002473 04,0.,0.00038433,0.00007240,0.,0.00132231,-0.00237829,0.,0.00086658,0. 00729904,0.,-0.00851003,-0.00025746,0.,-0.00045829,-0.00001925,0.,-0.0 0027122,0.00041692,0.,0.00134205,0.00032032,0.,-0.00039582,0.00001190, 0.,-0.00001082,-0.00002821,0.,-0.00002088,-0.00015137,0.,-0.00004738,- 0.00000426,0.,0.00002452,-0.00213306,0.,0.00155432,0.00051016,0.,0.000 12588,-0.00012772,0.,0.00000526,-0.00002225,0.,-0.00005797,0.00005842, 0.,0.00005970,0.00774935,0.,-0.40651849,-0.00741752,0.,0.41861946\\0.0 0001749,0.,0.00004648,0.00003493,0.,-0.00000910,-0.00001851,0.,0.00000 156,-0.00001749,0.,-0.00004648,-0.00003493,0.,0.00000910,-0.00000151,0 .,0.00000467,0.00000808,0.,-0.00000339,0.00000151,0.,-0.00000467,0.000 03460,0.,0.00004324,-0.00001176,0.,0.00000223,-0.00000821,0.,-0.000013 66,0.00000335,0.,-0.00000841,0.00000513,0.,-0.00000698,-0.00003460,0., -0.00004324,-0.00000335,0.,0.00000841,0.00001176,0.,-0.00000223,0.0000 0821,0.,0.00001366,-0.00000513,0.,0.00000698,0.00001851,0.,-0.00000156 ,-0.00000808,0.,0.00000339\\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 2 minutes 38.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:40:16 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_sp_basis.log0000664000175000017500000013263112106006200023107 0ustar noelnoel00000000000000 Entering Gaussian System, Link 0=g09 Input=dvb_sp_basis.gjf Output=dvb_sp_basis.log Initial command: /ichec/packages/gaussian/09a02/l1.exe /ichec/scratch/gaussian/Gau-5274.inp -scrdir=/ichec/scratch/gaussian/ Entering Link 1 = /ichec/packages/gaussian/09a02/l1.exe PID= 5275. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2009 ****************************************** %chk=PhCCCC_sp_basis.chk %mem=6GB %nproc=8 Will use up to 8 processors via shared memory. ------------------------ #p rb3lyp/sto-3g gfinput ------------------------ 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,24=10,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Oct 31 14:42:35 2009, MaxMem= 805306368 cpu: 0.5 (Enter /ichec/packages/gaussian/09a02/l101.exe) ------- Notitle ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.42115 B2 1.40217 B3 1.42245 B4 1.42115 B5 1.09762 B6 1.09866 B7 1.09762 B8 1.49761 B9 1.34427 B10 1.09599 B11 1.10041 B12 1.09623 B13 1.49761 B14 1.10041 B15 1.34427 B16 1.09599 B17 1.09623 B18 1.40217 B19 1.09866 A1 120.85705 A2 121.35373 A3 117.78922 A4 119.76456 A5 119.62884 A6 119.76456 A7 119.17162 A8 126.59341 A9 122.64703 A10 114.43382 A11 121.22829 A12 123.03917 A13 114.43382 A14 126.59341 A15 122.64703 A16 121.22829 A17 120.85705 A18 119.62884 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Sat Oct 31 14:42:35 2009, MaxMem= 805306368 cpu: 0.9 (Enter /ichec/packages/gaussian/09a02/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421154 3 6 0 1.203695 0.000000 2.140325 4 6 0 2.462090 0.000000 1.477152 5 6 0 2.462090 0.000000 0.055998 6 1 0 -0.952813 0.000000 1.966053 7 1 0 1.180146 0.000000 3.238735 8 1 0 3.414904 0.000000 -0.488901 9 6 0 3.717531 0.000000 2.293665 10 6 0 4.977755 0.000000 1.825807 11 1 0 5.210853 0.000000 0.754892 12 1 0 3.552880 0.000000 3.381684 13 1 0 5.836811 0.000000 2.506791 14 6 0 -1.255441 0.000000 -0.816513 15 1 0 -1.090790 0.000000 -1.904532 16 6 0 -2.515665 0.000000 -0.348656 17 1 0 -2.748763 0.000000 0.722260 18 1 0 -3.374721 0.000000 -1.029640 19 6 0 1.258395 0.000000 -0.663174 20 1 0 1.281944 0.000000 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Sat Oct 31 14:42:35 2009, MaxMem= 805306368 cpu: 0.1 (Enter /ichec/packages/gaussian/09a02/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 2 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 3 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 4 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 5 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 6 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 7 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 8 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 9 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 10 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 11 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 12 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 13 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 14 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 15 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 16 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 17 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 18 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** 19 0 S 3 1.00 0.000000000000 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 SP 3 1.00 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 **** 20 0 S 3 1.00 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 **** There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993291313 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Oct 31 14:42:35 2009, MaxMem= 805306368 cpu: 0.6 (Enter /ichec/packages/gaussian/09a02/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1260 NPtTot= 160388 NUsed= 169481 NTot= 169513 NSgBfM= 59 59 59 59 59 NAtAll= 20 20. Leave Link 302 at Sat Oct 31 14:42:36 2009, MaxMem= 805306368 cpu: 1.9 (Enter /ichec/packages/gaussian/09a02/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 31 14:42:36 2009, MaxMem= 805306368 cpu: 0.7 (Enter /ichec/packages/gaussian/09a02/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -382.238123599558 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Sat Oct 31 14:42:37 2009, MaxMem= 805306368 cpu: 1.8 (Enter /ichec/packages/gaussian/09a02/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 169288 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2755755. IEnd= 199354 IEndB= 199354 NGot= 805306368 MDV= 803451922 LenX= 803451922 LenY= 803447881 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.248643670059 DIIS: error= 1.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.248643670059 IErMin= 1 ErrMin= 1.89D-02 ErrMax= 1.89D-02 EMaxC= 1.00D-01 BMatC= 4.26D-02 BMatP= 4.26D-02 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.25D-03 MaxDP=9.90D-02 OVMax= 4.39D-02 Cycle 2 Pass 0 IDiag 1: E= -382.280642607417 Delta-E= -0.031998937358 Rises=F Damp=T DIIS: error= 4.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.280642607417 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 4.26D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.191D+00 0.119D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=4.15D-02 DE=-3.20D-02 OVMax= 5.63D-02 Cycle 3 Pass 0 IDiag 1: E= -382.303034301176 Delta-E= -0.022391693759 Rises=F Damp=F DIIS: error= 9.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.303034301176 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 9.47D-03 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.32D-02 WtEn= 9.07D-01 Coeff-Com: -0.168D+00 0.742D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D-01 0.691D-01 0.947D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.49D-03 MaxDP=8.60D-02 DE=-2.24D-02 OVMax= 6.85D-02 Cycle 4 Pass 0 IDiag 1: E= -382.292815010502 Delta-E= 0.010219290674 Rises=F Damp=F DIIS: error= 1.68D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -382.303034301176 IErMin= 2 ErrMin= 4.99D-03 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 3.24D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.703D+00 0.297D+00 Coeff: 0.000D+00 0.000D+00 0.703D+00 0.297D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=4.33D-02 DE= 1.02D-02 OVMax= 3.32D-02 Cycle 5 Pass 0 IDiag 1: E= -382.307585822513 Delta-E= -0.014770812011 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.307585822513 IErMin= 5 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: 0.898D-02-0.192D-01 0.324D+00 0.668D-01 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.000D+00 0.866D+00 Coeff: 0.867D-02-0.185D-01 0.318D+00 0.645D-01 0.627D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=1.13D-02 DE=-1.48D-02 OVMax= 8.67D-03 Cycle 6 Pass 0 IDiag 1: E= -382.308246771023 Delta-E= -0.000660948510 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308246771023 IErMin= 6 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.201D-02-0.476D-02 0.818D-01 0.128D-01 0.196D+00 0.713D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D-02-0.475D-02 0.817D-01 0.128D-01 0.195D+00 0.713D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.73D-04 DE=-6.61D-04 OVMax= 1.93D-04 Cycle 7 Pass 0 IDiag 1: E= -382.308247351122 Delta-E= -0.000000580099 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308247351122 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.143D-03-0.118D-02-0.187D-02 0.135D-01 0.291D+00 Coeff-Com: 0.699D+00 Coeff: -0.135D-03 0.143D-03-0.118D-02-0.187D-02 0.135D-01 0.291D+00 Coeff: 0.699D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.45D-05 DE=-5.80D-07 OVMax= 1.63D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -382.308266578097 Delta-E= -0.000019226975 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266578097 IErMin= 1 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.45D-05 DE=-1.92D-05 OVMax= 1.36D-06 Cycle 9 Pass 1 IDiag 1: E= -382.308266579204 Delta-E= -0.000000001107 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266579204 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=1.03D-05 DE=-1.11D-09 OVMax= 5.64D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308266579547 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308266579547 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.347D+00 0.657D+00 Coeff: -0.385D-02 0.347D+00 0.657D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.01D-06 DE=-3.43D-10 OVMax= 3.12D-06 Cycle 11 Pass 1 IDiag 1: E= -382.308266579674 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579674 IErMin= 4 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.187D+00 0.378D+00 0.446D+00 Coeff: -0.114D-01 0.187D+00 0.378D+00 0.446D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.46D-06 DE=-1.27D-10 OVMax= 1.33D-06 Cycle 12 Pass 1 IDiag 1: E= -382.308266579682 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 9.57D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579682 IErMin= 5 ErrMin= 9.57D-08 ErrMax= 9.57D-08 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 6.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.460D-01 0.933D-01 0.228D+00 0.637D+00 Coeff: -0.445D-02 0.460D-01 0.933D-01 0.228D+00 0.637D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.90D-07 DE=-8.19D-12 OVMax= 1.41D-07 Cycle 13 Pass 1 IDiag 1: E= -382.308266579682 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308266579682 IErMin= 6 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 3.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03 0.454D-02 0.684D-02 0.672D-01 0.288D+00 0.635D+00 Coeff: -0.986D-03 0.454D-02 0.684D-02 0.672D-01 0.288D+00 0.635D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=4.30D-08 DE= 4.55D-13 OVMax= 1.08D-08 SCF Done: E(RB3LYP) = -382.308266580 A.U. after 13 cycles Convg = 0.3543D-08 -V/T = 2.0172 KE= 3.758473468332D+02 PE=-1.776414687050D+03 EE= 5.723597445059D+02 Leave Link 502 at Sat Oct 31 14:42:38 2009, MaxMem= 805306368 cpu: 8.3 (Enter /ichec/packages/gaussian/09a02/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 9 C 0.000508 10 C 0.000860 14 C 0.000508 16 C 0.000860 19 C 0.001082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6254 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993291313D+02 E-N=-1.776414687584D+03 KE= 3.758473468332D+02 Symmetry AG KE= 1.814054756615D+02 Symmetry BG KE= 7.823291432145D+00 Symmetry AU KE= 4.696947504294D+00 Symmetry BU KE= 1.819216322353D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 14:42:39 2009, MaxMem= 805306368 cpu: 4.3 (Enter /ichec/packages/gaussian/09a02/l9999.exe) 1\1\GINC-R2I1N14\SP\RB3LYP\STO-3G\C10H10\NOBOYLE\31-Oct-2009\0\\#p rb3 lyp/sto-3g gfinput\\Notitle\\0,1\C\C,1,1.42115359\C,2,1.4021734,1,120. 85704891\C,3,1.42244766,2,121.35373441,1,0.,0\C,4,1.42115359,3,117.789 21668,2,0.,0\H,2,1.09761941,1,119.76455629,5,180.,0\H,3,1.09866227,2,1 19.62884041,1,180.,0\H,5,1.09761941,4,119.76455629,3,180.,0\C,4,1.4976 0663,3,119.17161712,2,180.,0\C,9,1.34426798,4,126.5934113,3,180.,0\H,1 0,1.09599008,9,122.64703396,4,0.,0\H,9,1.10040656,4,114.43382075,3,0., 0\H,10,1.09622825,9,121.22829314,4,180.,0\C,1,1.49760663,2,123.0391662 ,3,180.,0\H,14,1.10040656,1,114.43382075,2,180.,0\C,14,1.34426798,1,12 6.5934113,2,0.,0\H,16,1.09599008,14,122.64703396,1,0.,0\H,16,1.0962282 5,14,121.22829314,1,180.,0\C,5,1.4021734,4,120.85704891,3,0.,0\H,19,1. 09866227,5,119.62884041,4,180.,0\\Version=EM64L-G09RevA.02\State=1-AG\ HF=-382.3082666\RMSD=3.543e-09\Dipole=0.,0.,0.\Quadrupole=1.8524329,-4 .0426237,2.1901908,0.,-0.0854156,0.\PG=C02H [SGH(C10H10)]\\@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 20.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 14:42:39 2009. cclib-1.1/data/Gaussian/basicGaussian09/dvb_gopt.gjf0000664000175000017500000000653612106006200022246 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p b3lyp/sto-3g opt Title Card Required 0 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 H 2 B5 1 A4 5 D3 H 3 B6 2 A5 1 D4 H 5 B7 4 A6 3 D5 C 4 B8 3 A7 2 D6 C 9 B9 4 A8 3 D7 H 10 B10 9 A9 4 D8 H 9 B11 4 A10 3 D9 H 10 B12 9 A11 4 D10 C 1 B13 2 A12 3 D11 H 14 B14 1 A13 2 D12 C 14 B15 1 A14 2 D13 H 16 B16 14 A15 1 D14 H 16 B17 14 A16 1 D15 C 5 B18 4 A17 3 D16 H 19 B19 5 A18 4 D17 B1 1.39155762 B2 1.38920112 B3 1.36617670 B4 1.39155762 B5 1.09491754 B6 1.09598547 B7 1.09491754 B8 1.48585283 B9 1.34292581 B10 1.10354826 B11 1.09829801 B12 1.07000000 B13 1.48585283 B14 1.09829801 B15 1.34292581 B16 1.10354826 B17 1.07000000 B18 1.38920112 B19 1.09598547 A1 120.26061806 A2 119.60307576 A3 120.13630618 A4 119.89927090 A5 119.94428410 A6 119.89927090 A7 119.97332138 A8 123.60169362 A9 119.56877435 A10 115.51294680 A11 122.34164357 A12 119.89037245 A13 115.51294680 A14 123.60169362 A15 119.56877435 A16 122.34164357 A17 120.26061806 A18 119.94428410 D1 0.00000000 D2 0.00000000 D3 180.00000000 D4 180.00000000 D5 180.00000000 D6 180.00000000 D7 180.00000000 D8 0.00000000 D9 0.00000000 D10 180.00000000 D11 180.00000000 D12 180.00000000 D13 0.00000000 D14 0.00000000 D15 180.00000000 D16 0.00000000 D17 180.00000000 1 2 1.5 14 1.0 19 1.5 2 3 1.5 6 1.0 3 4 1.5 7 1.0 4 5 1.5 9 1.0 5 8 1.0 19 1.5 6 7 8 9 10 2.0 12 1.0 10 11 1.0 13 1.0 11 12 13 14 15 1.0 16 2.0 15 16 17 1.0 18 1.0 17 18 19 20 1.0 20 cclib-1.1/data/Gaussian/basicGaussian09/dvb_sp.gjf0000664000175000017500000000015612106006200021707 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=100MB %nproc=1 #p b3lyp/sto-3g guess=read geom=allcheck pop=full iop(3/33=1,3/36=-1) cclib-1.1/data/Gaussian/basicGaussian09/dvb_un_sp_b.gjf0000664000175000017500000000236712106006200022720 0ustar noelnoel00000000000000%chk=PhCCCC_un_sp_b.chk %mem=6GB %nproc=8 #p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) Notitle 1 2 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian09/dvb_td.gjf0000664000175000017500000000015112106006200021667 0ustar noelnoel00000000000000%chk=PhCCCC.chk %mem=6GB %nproc=8 #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2) cclib-1.1/data/Gaussian/basicGaussian09/dvb_sp_basis.gjf0000664000175000017500000000234312106006200023070 0ustar noelnoel00000000000000%chk=PhCCCC_sp_basis.chk %mem=6GB %nproc=8 #p rb3lyp/sto-3g gfinput Notitle 0 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/Gaussian/basicGaussian09/dvb_raman.gjf0000664000175000017500000000246612106006200022371 0ustar noelnoel00000000000000%chk=PhCCCC_raman.chk %mem=6GB %nproc=8 #p rb3lyp/sto-3g freq=raman Notitle 0 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. cclib-1.1/data/ORCA/0000775000175000017500000000000012106006317013776 5ustar noelnoel00000000000000cclib-1.1/data/ORCA/basicORCA2.9/0000775000175000017500000000000012106006317015755 5ustar noelnoel00000000000000cclib-1.1/data/ORCA/basicORCA2.9/dvb_gopt.inp0000664000175000017500000000250412106006165020273 0ustar noelnoel00000000000000# Geometry optimization restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym Opt %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.9/dvb_sp.inp0000664000175000017500000000246712106006165017754 0ustar noelnoel00000000000000# Single point restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.9/dvb_gopt.out0000664000175000017500000272423412106006165020331 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ###################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ###################################################### Program Version 2.9.0 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Robert Izsak : Overlap fitted RIJCOSX Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods Simone Kossmann : Meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CI Christoph Riplinger : Improved optimizer, TS searches, QM/MM Barbara Sandhoefer : DKH, picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package), F12 methods Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: Gradients are needed ===> : forcing at least TightSCF WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = dvb_gopt.inp | 1> # Geometry optimization restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym Opt | 3> %output | 4> PrintLevel Normal | 5> Print[ P_MOs ] 1 | 6> Print[ P_Overlap ] 1 | 7> end | 8> * xyz 0 1 | 9> C 0.27867948 -1.36683162 0.00000000 | 10> C 1.32303041 -0.44173575 0.00000000 | 11> C 1.04434506 0.92484978 0.00000000 | 12> C -0.27867948 1.36683162 0.00000000 | 13> C -1.32303041 0.44173575 0.00000000 | 14> C -1.04434506 -0.92484978 0.00000000 | 15> H 2.36595443 -0.79037726 0.00000000 | 16> H 1.86746094 1.65407997 0.00000000 | 17> H -2.36595443 0.79037726 0.00000000 | 18> H -1.86746094 -1.65407997 0.00000000 | 19> C -0.58659169 2.87589931 0.00000000 | 20> C 0.36350188 3.80076420 0.00000000 | 21> H -1.65647768 3.12394312 0.00000000 | 22> H 0.14429560 4.87693235 0.00000000 | 23> H 1.43338788 3.55272039 0.00000000 | 24> C 0.58659169 -2.87589931 0.00000000 | 25> C -0.36350188 -3.80076420 0.00000000 | 26> H 1.65647768 -3.12394312 0.00000000 | 27> H -0.14429560 -4.87693235 0.00000000 | 28> H -1.43338788 -3.55272039 0.00000000 | 29> * | 30> | 31> | 32> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... dvb_gopt.sym.tmp Writing symmetry information ... done ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Redundant Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 1.576e-02 The first mode is .... 36 The number of degrees of freedom .... 54 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3952 0.613065 2. B(C 2,C 1) 1.3947 0.614074 3. B(C 3,C 2) 1.3949 0.613654 4. B(C 4,C 3) 1.3952 0.613065 5. B(C 5,C 0) 1.3949 0.613654 6. B(C 5,C 4) 1.3947 0.614074 7. B(H 6,C 1) 1.0997 0.347551 8. B(H 7,C 2) 1.0997 0.347519 9. B(H 8,C 4) 1.0997 0.347551 10. B(H 9,C 5) 1.0997 0.347519 11. B(C 10,C 3) 1.5402 0.359887 12. B(C 11,C 10) 1.3259 0.790644 13. B(H 12,C 10) 1.0983 0.349333 14. B(H 13,C 11) 1.0983 0.349329 15. B(H 14,C 11) 1.0983 0.349333 16. B(C 15,C 0) 1.5402 0.359887 17. B(C 16,C 15) 1.3259 0.790644 18. B(H 17,C 15) 1.0983 0.349333 19. B(H 18,C 16) 1.0983 0.349329 20. B(H 19,C 16) 1.0983 0.349333 21. A(C 5,C 0,C 15) 120.0053 0.393386 22. A(C 1,C 0,C 15) 120.0024 0.393320 23. A(C 1,C 0,C 5) 119.9923 0.432388 24. A(C 2,C 1,H 6) 120.0106 0.350230 25. A(C 0,C 1,C 2) 120.0086 0.432441 26. A(C 0,C 1,H 6) 119.9808 0.350133 27. A(C 3,C 2,H 7) 119.9881 0.350184 28. A(C 1,C 2,H 7) 120.0128 0.350225 29. A(C 1,C 2,C 3) 119.9991 0.432516 30. A(C 2,C 3,C 4) 119.9923 0.432388 31. A(C 4,C 3,C 10) 120.0024 0.393320 32. A(C 2,C 3,C 10) 120.0053 0.393386 33. A(C 5,C 4,H 8) 120.0106 0.350230 34. A(C 3,C 4,H 8) 119.9808 0.350133 35. A(C 3,C 4,C 5) 120.0086 0.432441 36. A(C 4,C 5,H 9) 120.0128 0.350225 37. A(C 0,C 5,H 9) 119.9881 0.350184 38. A(C 0,C 5,C 4) 119.9991 0.432516 39. A(C 11,C 10,H 12) 122.7180 0.365929 40. A(C 3,C 10,H 12) 114.5853 0.320741 41. A(C 3,C 10,C 11) 122.6967 0.411355 42. A(H 13,C 11,H 14) 114.5661 0.288084 43. A(C 10,C 11,H 14) 122.7180 0.365929 44. A(C 10,C 11,H 13) 122.7159 0.365929 45. A(C 16,C 15,H 17) 122.7180 0.365929 46. A(C 0,C 15,H 17) 114.5853 0.320741 47. A(C 0,C 15,C 16) 122.6967 0.411355 48. A(H 18,C 16,H 19) 114.5661 0.288084 49. A(C 15,C 16,H 19) 122.7180 0.365929 50. A(C 15,C 16,H 18) 122.7159 0.365929 51. D(H 6,C 1,C 0,C 5) 180.0000 0.025973 52. D(C 2,C 1,C 0,C 15) 180.0000 0.025973 53. D(H 6,C 1,C 0,C 15) 0.0000 0.025973 54. D(C 2,C 1,C 0,C 5) 0.0000 0.025973 55. D(H 7,C 2,C 1,H 6) 0.0000 0.026063 56. D(C 3,C 2,C 1,H 6) 180.0000 0.026063 57. D(C 3,C 2,C 1,C 0) 0.0000 0.026063 58. D(H 7,C 2,C 1,C 0) 180.0000 0.026063 59. D(C 10,C 3,C 2,H 7) 0.0000 0.026026 60. D(C 10,C 3,C 2,C 1) 180.0000 0.026026 61. D(C 4,C 3,C 2,H 7) 180.0000 0.026026 62. D(C 4,C 3,C 2,C 1) 0.0000 0.026026 63. D(H 8,C 4,C 3,C 2) 180.0000 0.025973 64. D(C 5,C 4,C 3,C 10) 180.0000 0.025973 65. D(C 5,C 4,C 3,C 2) 0.0000 0.025973 66. D(H 8,C 4,C 3,C 10) 0.0000 0.025973 67. D(H 9,C 5,C 4,H 8) 0.0000 0.026063 68. D(C 0,C 5,C 4,H 8) 180.0000 0.026063 69. D(C 0,C 5,C 4,C 3) 0.0000 0.026063 70. D(H 9,C 5,C 0,C 15) 0.0000 0.026026 71. D(H 9,C 5,C 0,C 1) 180.0000 0.026026 72. D(H 9,C 5,C 4,C 3) 180.0000 0.026063 73. D(C 4,C 5,C 0,C 15) 180.0000 0.026026 74. D(C 4,C 5,C 0,C 1) 0.0000 0.026026 75. D(H 12,C 10,C 3,C 4) 0.0000 0.009047 76. D(H 12,C 10,C 3,C 2) 180.0000 0.009047 77. D(C 11,C 10,C 3,C 4) 180.0000 0.009047 78. D(C 11,C 10,C 3,C 2) 0.0000 0.009047 79. D(H 14,C 11,C 10,C 3) 0.0000 0.045059 80. D(H 13,C 11,C 10,H 12) 0.0000 0.045059 81. D(H 13,C 11,C 10,C 3) 180.0000 0.045059 82. D(H 14,C 11,C 10,H 12) 180.0000 0.045059 83. D(H 17,C 15,C 0,C 5) 180.0000 0.009047 84. D(H 17,C 15,C 0,C 1) 0.0000 0.009047 85. D(C 16,C 15,C 0,C 5) 0.0000 0.009047 86. D(C 16,C 15,C 0,C 1) 180.0000 0.009047 87. D(H 19,C 16,C 15,H 17) 180.0000 0.045059 88. D(H 19,C 16,C 15,C 0) 0.0000 0.045059 89. D(H 18,C 16,C 15,H 17) 0.0000 0.045059 90. D(H 18,C 16,C 15,C 0) 180.0000 0.045059 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 90 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_gopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.144 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.153 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 0.079065 0.235175 0.000000 9 -0.054479 -0.337404 0.000000 0.235175 -0.192253 0.000000 10 0.000000 0.001843 0.000000 -0.003674 0.002121 0.000001 11 0.001843 0.061276 0.000000 -0.078067 0.045070 0.037989 12 0.000000 0.000000 0.025662 0.000000 0.000000 0.000000 13 0.003674 0.078067 0.000000 -0.084157 0.063401 0.062981 14 -0.002121 -0.045070 0.000000 0.063401 -0.010941 0.000002 15 0.000000 0.000422 0.000000 -0.001121 -0.000000 0.000000 16 0.000422 0.026385 0.000000 -0.042381 -0.000000 0.001845 17 0.000000 0.000000 0.010188 0.000000 0.000000 0.000000 18 0.001121 0.042381 0.000000 -0.063228 -0.000000 0.003678 19 0.000000 0.000000 0.000000 -0.000000 0.010188 0.002124 20 0.000000 0.001845 0.000000 -0.003678 -0.002124 0.000000 21 0.001845 0.061320 0.000000 -0.078113 -0.045107 0.000423 22 0.000000 0.000000 0.025682 0.000000 0.000000 0.000000 23 0.003678 0.078113 0.000000 -0.084186 -0.063445 0.000561 24 0.002124 0.045107 0.000000 -0.063445 -0.010955 0.000972 25 0.000001 0.037972 0.000000 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0.000003 0.000207 0.000000 0.000002 32 0.000000 -0.000123 -0.000026 0.000015 0.000003 0.000546 33 0.000000 -0.051540 -0.022401 0.002796 0.004166 0.129838 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 44 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 -0.040095 0.062443 0.061086 0.005781 0.005781 48 0.000000 -0.223814 0.348558 0.486010 0.101894 0.101891 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 27.33 (68.31%) Average number of basis functions per batch ... 44.65 (74.42%) Average number of large shells per batch ... 20.85 (76.29%) Average number of large basis fcns per batch ... 34.99 (78.36%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.776 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.7 sec) promolecular density results # of electrons = 69.993220687 EX = -54.296898558 EC = -2.299010595 EX+EC = -56.595909153 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779369 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079987003 -0.021220763376 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217187 -0.011423018362 0.05111277 0.00390576 0.0218495 0.0000 3 -382.0403768845 -0.020955165816 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168350 -0.0013066126 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010551 0.000584 0.001782 0.004923 0.000211 6 -382.04167321 0.0000113454 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170572 0.000075 0.000168 0.000432 0.000025 8 -382.04169019 0.0000000752 0.000098 0.000099 0.000254 0.000014 9 -382.04169037 -0.0000001848 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 86996 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.06 (68.44%) Average number of large shells per batch ... 18.54 (74.16%) Average number of large basis fcns per batch ... 31.26 (76.14%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 3.3 sec Final integration ... done ( 2.2 sec) Change in XC energy ... -0.000961436 Integrated number of electrons ... 69.999494275 Previous integrated no of electrons ... 69.995549526 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265181 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878788 Eh -22641.19857 eV One Electron Energy: -1408.66296962 Eh -38331.66815 eV Two Electron Energy: 576.61418174 Eh 15690.46957 eV Virial components: Potential Energy : -758.06959457 Eh -20628.12238 eV Kinetic Energy : 376.02694276 Eh 10232.21331 eV Virial Ratio : 2.01599808 DFT components: N(Alpha) : 34.999747137516 electrons N(Beta) : 34.999747137516 electrons N(Total) : 69.999494275033 electrons E(X) : -43.840634511097 Eh E(C) : -2.721485837729 Eh E(XC) : -46.562120348826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6163e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8189e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3161e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9273e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1307e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013929 -272.4929 1-Bu 1 2.0000 -10.013864 -272.4911 1-Ag 2 2.0000 -10.003509 -272.2093 2-Bu 3 2.0000 -10.003508 -272.2093 2-Ag 4 2.0000 -10.002743 -272.1885 3-Bu 5 2.0000 -10.002709 -272.1875 3-Ag 6 2.0000 -10.001653 -272.1588 4-Bu 7 2.0000 -10.001545 -272.1559 4-Ag 8 2.0000 -9.988108 -271.7902 5-Bu 9 2.0000 -9.988108 -271.7902 5-Ag 10 2.0000 -0.814351 -22.1596 6-Ag 11 2.0000 -0.751399 -20.4466 6-Bu 12 2.0000 -0.717011 -19.5109 7-Ag 13 2.0000 -0.700457 -19.0604 7-Bu 14 2.0000 -0.666543 -18.1375 8-Bu 15 2.0000 -0.581441 -15.8218 8-Ag 16 2.0000 -0.556947 -15.1553 9-Ag 17 2.0000 -0.528214 -14.3734 9-Bu 18 2.0000 -0.508444 -13.8355 10-Ag 19 2.0000 -0.458267 -12.4701 11-Ag 20 2.0000 -0.434947 -11.8355 10-Bu 21 2.0000 -0.406756 -11.0684 11-Bu 22 2.0000 -0.395916 -10.7734 12-Bu 23 2.0000 -0.393538 -10.7087 12-Ag 24 2.0000 -0.371849 -10.1185 13-Bu 25 2.0000 -0.354149 -9.6369 14-Bu 26 2.0000 -0.345325 -9.3968 13-Ag 27 2.0000 -0.326474 -8.8838 1-Au 28 2.0000 -0.301609 -8.2072 15-Bu 29 2.0000 -0.291777 -7.9397 14-Ag 30 2.0000 -0.277235 -7.5440 15-Ag 31 2.0000 -0.259435 -7.0596 1-Bg 32 2.0000 -0.212259 -5.7759 2-Au 33 2.0000 -0.193833 -5.2745 2-Bg 34 2.0000 -0.156338 -4.2542 3-Bg 35 0.0000 0.053305 1.4505 3-Au 36 0.0000 0.094484 2.5710 4-Au 37 0.0000 0.120226 3.2715 4-Bg 38 0.0000 0.185211 5.0398 5-Au 39 0.0000 0.284067 7.7299 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333167 9.0659 16-Bu 42 0.0000 0.369077 10.0431 17-Bu 43 0.0000 0.373836 10.1726 17-Ag 44 0.0000 0.416574 11.3356 18-Bu 45 0.0000 0.419668 11.4197 18-Ag 46 0.0000 0.425195 11.5701 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472525 12.8581 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542506 14.7624 21-Ag 51 0.0000 0.574234 15.6257 21-Bu 52 0.0000 0.590423 16.0662 22-Ag 53 0.0000 0.613831 16.7032 22-Bu 54 0.0000 0.630203 17.1487 23-Bu 55 0.0000 0.649435 17.6720 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746746 20.3200 24-Bu 58 0.0000 0.809951 22.0399 25-Ag 59 0.0000 0.819742 22.3063 25-Bu ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -10.01393 -10.01386 -10.00351 -10.00351 -10.00274 -10.00271 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.698960 0.698903 -0.034034 -0.034461 -0.026658 -0.015032 0C 2s -0.031903 0.031678 0.003349 0.003295 0.007729 0.003420 0C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0C 1px 0.001413 -0.001057 0.004146 0.004100 -0.002822 -0.001249 0C 1py -0.000003 0.000005 -0.000174 -0.000217 0.002501 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1px -0.267281 0.203137 0.081712 -0.136765 0.067892 -0.053193 15C 1py 0.096064 0.250718 -0.283312 0.274129 0.175781 0.155776 16C 1s 0.056729 0.043531 0.081215 -0.097950 -0.003117 0.062368 16C 2s -0.329571 -0.255263 -0.515954 0.619666 0.026000 -0.377337 16C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16C 1px -0.041440 0.330123 -0.173786 0.148879 0.301995 -0.049297 16C 1py 0.053917 0.274217 0.238215 -0.213541 0.036103 -0.029907 17H 1s -0.297877 -0.521463 0.380876 -0.341957 -0.369666 -0.398873 18H 1s 0.245960 -0.202357 0.415116 -0.440186 -0.296826 0.239452 19H 1s 0.141281 0.503500 0.338510 -0.394962 0.168838 0.165180 48 49 50 51 52 53 0.47252 0.49962 0.54251 0.57423 0.59042 0.61383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.057923 0.015699 0.097803 0.002269 0.002588 -0.074442 0C 2s -0.353193 -0.097462 -0.660388 0.000196 -0.016223 0.522035 0C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0C 1px 0.104843 -0.082301 0.579541 -0.022057 0.023760 0.061681 0C 1py -0.160129 -0.353134 0.017888 -0.541663 -0.212108 0.306544 1C 1s -0.053112 -0.109883 -0.030032 -0.101195 -0.023260 -0.021219 1C 2s 0.326395 0.704787 0.200500 0.689884 0.166016 0.143693 1C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 1C 1px 0.150093 -0.173732 0.122119 0.013409 -0.382650 -0.705852 1C 1py -0.170347 0.018783 -0.467400 -0.000330 -0.536513 0.384054 2C 1s 0.061874 0.114175 -0.053754 -0.014097 0.017738 0.084543 2C 2s -0.381183 -0.734594 0.354777 0.111868 -0.130530 -0.591220 2C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 2C 1px 0.162389 -0.187335 -0.063111 -0.528682 -0.400142 -0.412073 2C 1py -0.196983 -0.067811 -0.409633 -0.191974 0.517534 -0.289418 3C 1s -0.057923 0.015699 0.097803 -0.002269 0.002588 0.074442 3C 2s 0.353193 -0.097462 -0.660388 -0.000196 -0.016223 -0.522035 3C 1pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3C 1px 0.104843 0.082301 -0.579541 -0.022057 -0.023760 0.061681 3C 1py -0.160129 0.353134 -0.017888 -0.541663 0.212108 0.306544 4C 1s 0.053112 -0.109883 -0.030032 0.101195 -0.023260 0.021219 4C 2s -0.326395 0.704787 0.200500 -0.689884 0.166016 -0.143693 4C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4C 1px 0.150093 0.173732 -0.122119 0.013409 0.382650 -0.705852 4C 1py -0.170347 -0.018783 0.467400 -0.000330 0.536513 0.384054 5C 1s -0.061874 0.114175 -0.053754 0.014097 0.017738 -0.084543 5C 2s 0.381183 -0.734594 0.354777 -0.111868 -0.130530 0.591220 5C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 5C 1px 0.162389 0.187335 0.063111 -0.528682 0.400142 -0.412073 5C 1py -0.196983 0.067811 0.409633 -0.191974 -0.517534 -0.289418 6H 1s -0.085253 -0.266977 0.177820 -0.282132 0.451805 -0.048385 7H 1s 0.502562 0.370969 0.085175 -0.087782 -0.465657 0.276773 8H 1s 0.085253 -0.266977 0.177820 0.282132 0.451805 0.048385 9H 1s -0.502562 0.370969 0.085175 0.087782 -0.465657 -0.276773 10C 1s 0.064283 -0.015770 0.056703 0.008642 -0.040048 -0.047349 10C 2s -0.393028 0.120097 -0.373439 -0.071738 0.282080 0.324623 10C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10C 1px 0.159008 0.106882 0.111047 -0.099178 -0.165096 0.077581 10C 1py 0.020530 -0.014861 0.124991 -0.319028 0.115579 0.025960 11C 1s -0.114624 -0.065996 -0.021618 -0.012751 0.041347 -0.002329 11C 2s 0.724183 0.426064 0.139585 0.100028 -0.283686 0.018455 11C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11C 1px -0.062662 -0.302935 -0.218826 0.474374 -0.170250 -0.173295 11C 1py 0.111188 0.196803 -0.258321 0.014325 0.143397 0.156120 12H 1s 0.274834 0.009369 0.267890 -0.255125 -0.097278 -0.099277 13H 1s -0.391759 -0.446621 -0.247462 0.340008 -0.020662 -0.132423 14H 1s -0.487651 -0.303721 0.183535 -0.208448 0.128161 -0.113137 15C 1s -0.064283 -0.015770 0.056703 -0.008642 -0.040048 0.047349 15C 2s 0.393028 0.120097 -0.373439 0.071738 0.282080 -0.324623 15C 1pz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15C 1px 0.159008 -0.106882 -0.111047 -0.099178 0.165096 0.077581 15C 1py 0.020530 0.014861 -0.124991 -0.319028 -0.115579 0.025960 16C 1s 0.114624 -0.065996 -0.021618 0.012751 0.041347 0.002329 16C 2s -0.724183 0.426064 0.139585 -0.100028 -0.283686 -0.018455 16C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16C 1px -0.062662 0.302935 0.218826 0.474374 0.170250 -0.173295 16C 1py 0.111188 -0.196803 0.258321 0.014325 -0.143397 0.156120 17H 1s -0.274834 0.009369 0.267890 0.255125 -0.097278 0.099277 18H 1s 0.391759 -0.446621 -0.247462 -0.340008 -0.020662 0.132423 19H 1s 0.487651 -0.303721 0.183535 0.208448 0.128161 0.113137 54 55 56 57 58 59 0.63020 0.64943 0.69650 0.74675 0.80995 0.81974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.073832 -0.009250 -0.002987 -0.004681 0.000152 0.061789 0C 2s -0.499294 0.039461 0.012728 0.032700 -0.002669 -0.473432 0C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0C 1px -0.018833 0.469638 0.165847 -0.030741 0.020563 0.656435 0C 1py 0.327339 0.038943 -0.242360 0.476741 0.737506 0.011723 1C 1s 0.010542 -0.019059 0.019117 0.040924 0.012256 -0.061542 1C 2s -0.088840 0.134631 -0.138745 -0.306805 -0.093719 0.457163 1C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 1C 1px -0.074208 -0.233947 0.458973 -0.106666 -0.472224 -0.325284 1C 1py -0.150838 -0.169743 -0.141114 0.148894 0.362724 -0.565739 2C 1s 0.058665 0.023168 -0.019063 0.025672 -0.012992 0.061150 2C 2s -0.400959 -0.155453 0.138001 -0.194972 0.097932 -0.455377 2C 1pz 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 2C 1px 0.246364 -0.120880 0.487776 0.208252 -0.473102 -0.325628 2C 1py 0.237090 -0.276774 -0.018336 0.098115 -0.384880 0.584201 3C 1s -0.073832 -0.009250 -0.002987 0.004681 0.000152 -0.061789 3C 2s 0.499294 0.039461 0.012728 -0.032700 -0.002669 0.473432 3C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3C 1px -0.018833 -0.469638 -0.165847 -0.030741 -0.020563 0.656435 3C 1py 0.327339 -0.038943 0.242360 0.476741 -0.737506 0.011723 4C 1s -0.010542 -0.019059 0.019117 -0.040924 0.012256 0.061542 4C 2s 0.088840 0.134631 -0.138745 0.306805 -0.093719 -0.457163 4C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4C 1px -0.074208 0.233947 -0.458973 -0.106666 0.472224 -0.325284 4C 1py -0.150838 0.169743 0.141114 0.148894 -0.362724 -0.565739 5C 1s -0.058665 0.023168 -0.019063 -0.025672 -0.012992 -0.061150 5C 2s 0.400959 -0.155453 0.138001 0.194972 0.097932 0.455377 5C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 5C 1px 0.246364 0.120880 -0.487776 0.208252 0.473102 -0.325628 5C 1py 0.237090 0.276774 0.018336 0.098115 0.384880 0.584201 6H 1s 0.120383 0.151924 -0.017477 0.050532 -0.018528 0.259930 7H 1s 0.150245 0.236774 0.163288 0.058679 0.038600 -0.284545 8H 1s -0.120383 0.151924 -0.017477 -0.050532 -0.018528 -0.259930 9H 1s -0.150245 0.236774 0.163288 -0.058679 0.038600 0.284545 10C 1s -0.041304 0.020169 -0.061696 0.065168 -0.031789 -0.012886 10C 2s 0.315546 -0.124603 0.479737 -0.507597 0.257223 0.078246 10C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10C 1px -0.545377 -0.452407 -0.441054 0.275266 -0.157557 0.253759 10C 1py -0.096790 -0.379199 0.471770 -0.732035 0.492572 -0.015714 11C 1s 0.022154 -0.019897 0.059177 -0.071695 0.040185 -0.001432 11C 2s -0.163039 0.143581 -0.454341 0.559812 -0.325445 0.020198 11C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 11C 1px 0.261946 0.509813 -0.265673 0.443611 -0.253360 -0.061484 11C 1py 0.556963 0.252686 0.607877 -0.536565 0.321022 -0.149571 12H 1s -0.337321 -0.342612 -0.001183 -0.192573 0.162775 0.040281 13H 1s 0.263899 0.324165 -0.023770 0.110072 -0.059101 -0.045268 14H 1s -0.412633 -0.420004 -0.161147 0.009492 -0.028573 0.131456 15C 1s 0.041304 0.020169 -0.061696 -0.065168 -0.031789 0.012886 15C 2s -0.315546 -0.124603 0.479737 0.507597 0.257223 -0.078246 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 15C 1px -0.545377 0.452407 0.441054 0.275266 0.157557 0.253759 15C 1py -0.096790 0.379199 -0.471770 -0.732035 -0.492572 -0.015714 16C 1s -0.022154 -0.019897 0.059177 0.071695 0.040185 0.001432 16C 2s 0.163039 0.143581 -0.454341 -0.559812 -0.325445 -0.020198 16C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16C 1px 0.261946 -0.509813 0.265673 0.443611 0.253360 -0.061484 16C 1py 0.556963 -0.252686 -0.607877 -0.536565 -0.321022 -0.149571 17H 1s 0.337321 -0.342612 -0.001183 0.192573 0.162775 -0.040281 18H 1s -0.263899 0.324165 -0.023770 -0.110072 -0.059101 0.045268 19H 1s 0.412633 -0.420004 -0.161147 -0.009492 -0.028573 -0.131456 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004093 1 C : -0.078868 2 C : -0.077027 3 C : -0.004093 4 C : -0.078868 5 C : -0.077027 6 H : 0.078371 7 H : 0.079538 8 H : 0.078371 9 H : 0.079538 10 C : -0.075220 11 C : -0.155828 12 H : 0.078596 13 H : 0.078019 14 H : 0.076511 15 C : -0.075220 16 C : -0.155828 17 H : 0.078596 18 H : 0.078019 19 H : 0.076511 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 1 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 2 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 3 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 4 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 5 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 6 H s : 0.921629 s : 0.921629 7 H s : 0.920462 s : 0.920462 8 H s : 0.921629 s : 0.921629 9 H s : 0.920462 s : 0.920462 10 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 11 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 12 H s : 0.921404 s : 0.921404 13 H s : 0.921981 s : 0.921981 14 H s : 0.923489 s : 0.923489 15 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 16 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 17 H s : 0.921404 s : 0.921404 18 H s : 0.921981 s : 0.921981 19 H s : 0.923489 s : 0.923489 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003230 1 C : -0.045754 2 C : -0.045196 3 C : 0.003230 4 C : -0.045754 5 C : -0.045196 6 H : 0.042776 7 H : 0.045001 8 H : 0.042776 9 H : 0.045001 10 C : -0.037565 11 C : -0.093714 12 H : 0.042726 13 H : 0.044208 14 H : 0.044287 15 C : -0.037565 16 C : -0.093714 17 H : 0.042726 18 H : 0.044208 19 H : 0.044287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 1 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 2 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 3 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 4 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 5 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 6 H s : 0.957224 s : 0.957224 7 H s : 0.954999 s : 0.954999 8 H s : 0.957224 s : 0.957224 9 H s : 0.954999 s : 0.954999 10 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 11 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 12 H s : 0.957274 s : 0.957274 13 H s : 0.955792 s : 0.955792 14 H s : 0.955713 s : 0.955713 15 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 16 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 17 H s : 0.957274 s : 0.957274 18 H s : 0.955792 s : 0.955792 19 H s : 0.955713 s : 0.955713 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 3 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 5 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 10 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 11 C 6.1558 6.0000 -0.1558 3.9670 3.9670 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 15 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 16 C 6.1558 6.0000 -0.1558 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 26 sec Total time .... 26.485 sec Sum of individual times .... 28.929 sec (109.2%) Fock matrix formation .... 22.842 sec ( 86.2%) Coulomb formation .... 16.079 sec ( 70.4% of F) XC integration .... 6.722 sec ( 29.4% of F) Basis function eval. .... 2.221 sec ( 33.0% of XC) Density eval. .... 0.603 sec ( 9.0% of XC) XC-Functional eval. .... 0.773 sec ( 11.5% of XC) XC-Potential eval. .... 0.460 sec ( 6.8% of XC) Diagonalization .... 0.019 sec ( 0.1%) Density matrix formation .... 0.005 sec ( 0.0%) Population analysis .... 0.016 sec ( 0.1%) Initial guess .... 1.882 sec ( 7.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.019 sec ( 0.1%) SOSCF solution .... 0.021 sec ( 0.1%) Grid generation .... 4.124 sec ( 15.6%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651810 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.051439452 0.001690925 0.000000000 2 C : 0.002229559 -0.020168971 0.000000000 3 C : -0.005475916 -0.019362964 0.000000000 4 C : 0.051439451 -0.001690924 -0.000000000 5 C : -0.002229560 0.020168972 0.000000000 6 C : 0.005475916 0.019362966 0.000000000 7 H : 0.000019954 0.001218203 -0.000000000 8 H : -0.003026466 0.002010080 0.000000000 9 H : -0.000019954 -0.001218203 -0.000000000 10 H : 0.003026466 -0.002010081 -0.000000000 11 C : -0.037432583 0.012413036 0.000000000 12 C : 0.020235873 -0.017530602 0.000000000 13 H : 0.003051993 -0.000168536 -0.000000000 14 H : -0.000907214 0.002254916 0.000000000 15 H : 0.000756394 0.002710506 -0.000000000 16 C : 0.037432578 -0.012413036 0.000000000 17 C : -0.020235876 0.017530603 0.000000000 18 H : -0.003051994 0.000168538 -0.000000000 19 H : 0.000907211 -0.002254915 0.000000000 20 H : -0.000756395 -0.002710506 0.000000000 Norm of the cartesian gradient ... 0.107475514 RMS gradient ... 0.013875029 MAX gradient ... 0.051439452 ------- TIMINGS ------- Total SCF gradient time ... 14.036 sec One electron gradient .... 0.166 sec ( 1.2%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.631 sec ( 68.6%) XC gradient .... 3.378 sec ( 24.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.042651810 Eh Current gradient norm .... 0.107475514 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988728713 Lowest eigenvalues of augmented Hessian: -0.011355037 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.151424926 The final length of the internal step .... 0.151424926 Converting the step to cartesian space: Initial RMS(Int)= 0.0159615887 Transforming coordinates: Iter 0: RMS(Cart)= 0.0700436354 RMS(Int)= 2.0944567144 Iter 1: RMS(Cart)= 0.0013769854 RMS(Int)= 0.0008326581 Iter 2: RMS(Cart)= 0.0000719639 RMS(Int)= 0.0000178968 Iter 3: RMS(Cart)= 0.0000026100 RMS(Int)= 0.0000018071 Iter 4: RMS(Cart)= 0.0000001378 RMS(Int)= 0.0000000472 Iter 5: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000044 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- RMS gradient 0.00817885 0.00010000 NO MAX gradient 0.02568901 0.00030000 NO RMS step 0.01596159 0.00200000 NO MAX step 0.04324586 0.00400000 NO .................................................... Max(Bonds) 0.0218 Max(Angles) 2.48 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3952 -0.024321 0.0206 1.4158 2. B(C 2,C 1) 1.3947 -0.013194 0.0112 1.4059 3. B(C 3,C 2) 1.3949 -0.025689 0.0218 1.4166 4. B(C 4,C 3) 1.3952 -0.024321 0.0206 1.4158 5. B(C 5,C 0) 1.3949 -0.025689 0.0218 1.4166 6. B(C 5,C 4) 1.3947 -0.013194 0.0112 1.4059 7. B(H 6,C 1) 1.0997 0.001065 -0.0016 1.0981 8. B(H 7,C 2) 1.0997 0.003254 -0.0048 1.0949 9. B(H 8,C 4) 1.0997 0.001065 -0.0016 1.0981 10. B(H 9,C 5) 1.0997 0.003254 -0.0048 1.0949 11. B(C 10,C 3) 1.5402 0.014299 -0.0204 1.5198 12. B(C 11,C 10) 1.3259 -0.021434 0.0141 1.3401 13. B(H 12,C 10) 1.0983 -0.001113 0.0016 1.0999 14. B(H 13,C 11) 1.0983 0.000909 -0.0013 1.0969 15. B(H 14,C 11) 1.0983 0.002775 -0.0041 1.0942 16. B(C 15,C 0) 1.5402 0.014299 -0.0204 1.5198 17. B(C 16,C 15) 1.3259 -0.021434 0.0141 1.3401 18. B(H 17,C 15) 1.0983 -0.001113 0.0016 1.0999 19. B(H 18,C 16) 1.0983 0.000909 -0.0013 1.0969 20. B(H 19,C 16) 1.0983 0.002775 -0.0041 1.0942 21. A(C 5,C 0,C 15) 120.01 -0.015304 2.14 122.14 22. A(C 1,C 0,C 15) 120.00 0.006861 -1.00 119.00 23. A(C 1,C 0,C 5) 119.99 0.008443 -1.14 118.86 24. A(C 2,C 1,H 6) 120.01 0.001973 -0.25 119.76 25. A(C 0,C 1,C 2) 120.01 -0.005182 0.70 120.71 26. A(C 0,C 1,H 6) 119.98 0.003209 -0.45 119.53 27. A(C 3,C 2,H 7) 119.99 -0.000050 0.05 120.04 28. A(C 1,C 2,H 7) 120.01 0.003312 -0.48 119.53 29. A(C 1,C 2,C 3) 120.00 -0.003261 0.44 120.43 30. A(C 2,C 3,C 4) 119.99 0.008443 -1.14 118.86 31. A(C 4,C 3,C 10) 120.00 0.006861 -1.00 119.00 32. A(C 2,C 3,C 10) 120.01 -0.015304 2.14 122.14 33. A(C 5,C 4,H 8) 120.01 0.001973 -0.25 119.76 34. A(C 3,C 4,H 8) 119.98 0.003209 -0.45 119.53 35. A(C 3,C 4,C 5) 120.01 -0.005182 0.70 120.71 36. A(C 4,C 5,H 9) 120.01 0.003312 -0.48 119.53 37. A(C 0,C 5,H 9) 119.99 -0.000050 0.05 120.04 38. A(C 0,C 5,C 4) 120.00 -0.003261 0.44 120.43 39. A(C 11,C 10,H 12) 122.72 0.011658 -1.64 121.08 40. A(C 3,C 10,H 12) 114.59 0.005747 -0.84 113.74 41. A(C 3,C 10,C 11) 122.70 -0.017405 2.48 125.17 42. A(H 13,C 11,H 14) 114.57 -0.001861 0.33 114.89 43. A(C 10,C 11,H 14) 122.72 -0.000947 0.12 122.84 44. A(C 10,C 11,H 13) 122.72 0.002808 -0.45 122.27 45. A(C 16,C 15,H 17) 122.72 0.011658 -1.64 121.08 46. A(C 0,C 15,H 17) 114.59 0.005747 -0.84 113.74 47. A(C 0,C 15,C 16) 122.70 -0.017405 2.48 125.17 48. A(H 18,C 16,H 19) 114.57 -0.001861 0.33 114.89 49. A(C 15,C 16,H 19) 122.72 -0.000947 0.12 122.84 50. A(C 15,C 16,H 18) 122.72 0.002808 -0.45 122.27 51. D(H 6,C 1,C 0,C 5) 180.00 0.000000 -0.00 180.00 52. D(C 2,C 1,C 0,C 15) 180.00 0.000000 -0.00 180.00 53. D(H 6,C 1,C 0,C 15) 0.00 0.000000 -0.00 -0.00 54. D(C 2,C 1,C 0,C 5) 0.00 0.000000 -0.00 -0.00 55. D(H 7,C 2,C 1,H 6) 0.00 -0.000000 0.00 0.00 56. D(C 3,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 57. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 58. D(H 7,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 59. D(C 10,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 60. D(C 10,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 61. D(C 4,C 3,C 2,H 7) 180.00 -0.000000 0.00 180.00 62. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 0.000000 -0.00 180.00 65. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 66. D(H 8,C 4,C 3,C 10) 0.00 0.000000 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) 0.00 0.000000 -0.00 -0.00 68. D(C 0,C 5,C 4,H 8) 180.00 -0.000000 0.00 180.00 69. D(C 0,C 5,C 4,C 3) 0.00 -0.000000 0.00 0.00 70. D(H 9,C 5,C 0,C 15) 0.00 -0.000000 0.00 0.00 71. D(H 9,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 72. D(H 9,C 5,C 4,C 3) 180.00 0.000000 -0.00 180.00 73. D(C 4,C 5,C 0,C 15) 180.00 -0.000000 0.00 180.00 74. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 0.00 0.00 75. D(H 12,C 10,C 3,C 4) 0.00 0.000000 -0.00 -0.00 76. D(H 12,C 10,C 3,C 2) 180.00 0.000000 -0.00 180.00 77. D(C 11,C 10,C 3,C 4) 180.00 0.000000 -0.00 180.00 78. D(C 11,C 10,C 3,C 2) 0.00 0.000000 -0.00 -0.00 79. D(H 14,C 11,C 10,C 3) 0.00 0.000000 -0.00 -0.00 80. D(H 13,C 11,C 10,H 12) 0.00 0.000000 -0.00 -0.00 81. D(H 13,C 11,C 10,C 3) 180.00 0.000000 0.00 180.00 82. D(H 14,C 11,C 10,H 12) 180.00 0.000000 -0.00 180.00 83. D(H 17,C 15,C 0,C 5) 180.00 -0.000000 0.00 180.00 84. D(H 17,C 15,C 0,C 1) 0.00 -0.000000 0.00 0.00 85. D(C 16,C 15,C 0,C 5) 0.00 -0.000000 0.00 0.00 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000000 0.00 180.00 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000000 0.00 180.00 88. D(H 19,C 16,C 15,C 0) 0.00 0.000000 -0.00 -0.00 89. D(H 18,C 16,C 15,H 17) 0.00 0.000000 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) 180.00 0.000000 -0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.422836 -0.034028 0.000000 C 0.730972 1.201178 0.000000 C -0.674451 1.236863 -0.000000 C -1.422836 0.034028 -0.000000 C -0.730972 -1.201178 0.000000 C 0.674451 -1.236863 0.000000 H 1.300024 2.140311 0.000000 H -1.189716 2.202920 -0.000000 H -1.300024 -2.140311 0.000000 H 1.189716 -2.202920 0.000000 C -2.942599 0.027321 -0.000000 C -3.719391 1.119270 -0.000000 H -3.381043 -0.981410 -0.000000 H -4.814656 1.058796 -0.000000 H -3.314225 2.135683 0.000000 C 2.942599 -0.027321 0.000000 C 3.719391 -1.119270 -0.000000 H 3.381043 0.981410 0.000000 H 4.814656 -1.058796 -0.000000 H 3.314225 -2.135683 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.688771 -0.064303 0.000000 1 C 6.0000 0 12.011 1.381336 2.269897 0.000000 2 C 6.0000 0 12.011 -1.274528 2.337332 -0.000000 3 C 6.0000 0 12.011 -2.688771 0.064303 -0.000000 4 C 6.0000 0 12.011 -1.381336 -2.269897 0.000000 5 C 6.0000 0 12.011 1.274528 -2.337332 0.000000 6 H 1.0000 0 1.008 2.456689 4.044601 0.000000 7 H 1.0000 0 1.008 -2.248238 4.162916 -0.000000 8 H 1.0000 0 1.008 -2.456689 -4.044601 0.000000 9 H 1.0000 0 1.008 2.248237 -4.162916 0.000000 10 C 6.0000 0 12.011 -5.560707 0.051630 -0.000000 11 C 6.0000 0 12.011 -7.028630 2.115113 -0.000000 12 H 1.0000 0 1.008 -6.389246 -1.854596 -0.000000 13 H 1.0000 0 1.008 -9.098381 2.000834 -0.000000 14 H 1.0000 0 1.008 -6.262978 4.035855 0.000000 15 C 6.0000 0 12.011 5.560707 -0.051630 0.000000 16 C 6.0000 0 12.011 7.028631 -2.115113 -0.000000 17 H 1.0000 0 1.008 6.389246 1.854596 0.000000 18 H 1.0000 0 1.008 9.098381 -2.000834 -0.000000 19 H 1.0000 0 1.008 6.262978 -4.035855 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.415771 0.000 0.000 C 2 1 0 1.405876 120.709 0.000 C 3 2 1 1.416649 120.435 0.000 C 4 3 2 1.415771 118.857 0.000 C 5 4 3 1.405876 120.709 0.000 H 2 1 3 1.098085 119.533 180.000 H 3 2 1 1.094881 119.529 180.000 H 5 4 3 1.098085 119.533 180.000 H 6 5 4 1.094881 119.529 180.000 C 4 3 2 1.519778 122.142 180.000 C 11 4 3 1.340058 125.174 0.000 H 11 4 3 1.099896 113.745 180.000 H 12 11 4 1.096933 122.267 180.000 H 12 11 4 1.094191 122.839 0.000 C 1 2 3 1.519778 119.001 180.000 C 16 1 2 1.340058 125.174 180.000 H 16 1 2 1.099896 113.745 0.000 H 17 16 1 1.096933 122.267 180.000 H 17 16 1 1.094191 122.839 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.675420 0.000 0.000 C 2 1 0 2.656720 120.709 0.000 C 3 2 1 2.677078 120.435 0.000 C 4 3 2 2.675420 118.857 0.000 C 5 4 3 2.656720 120.709 0.000 H 2 1 3 2.075080 119.533 180.000 H 3 2 1 2.069026 119.529 180.000 H 5 4 3 2.075080 119.533 180.000 H 6 5 4 2.069026 119.529 180.000 C 4 3 2 2.871964 122.142 180.000 C 11 4 3 2.532343 125.174 0.000 H 11 4 3 2.078502 113.745 180.000 H 12 11 4 2.072903 122.267 180.000 H 12 11 4 2.067722 122.839 0.000 C 1 2 3 2.871964 119.001 180.000 C 16 1 2 2.532343 125.174 180.000 H 16 1 2 2.078502 113.745 0.000 H 17 16 1 2.072903 122.267 180.000 H 17 16 1 2.067722 122.839 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.803e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.011 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22532 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22532 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.12 (67.80%) Average number of basis functions per batch ... 44.34 (73.90%) Average number of large shells per batch ... 20.63 (76.07%) Average number of large basis fcns per batch ... 34.53 (77.88%) Maximum spatial batch extension ... 18.92, 20.98, 44.34 au Average spatial batch extension ... 3.26, 3.94, 5.33 au Time for grid setup = 0.730 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0457351366 0.000000000000 0.00821995 0.00057548 0.0172473 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04655899 -0.0008238513 0.000243 0.000243 0.019811 0.001387 *** Restarting incremental Fock matrix formation *** 2 -382.04863216 -0.0020731743 0.000453 0.005764 0.006324 0.000322 3 -382.04862233 0.0000098329 0.001064 0.006497 0.008078 0.000290 4 -382.04863462 -0.0000122918 0.000552 0.004168 0.004978 0.000313 5 -382.04861254 0.0000220809 0.001324 0.007475 0.008482 0.000379 6 -382.04860771 0.0000048255 0.001874 0.007203 0.011123 0.000634 7 -382.04849600 0.0001117138 0.002682 0.012150 0.011946 0.000700 8 -382.04856230 -0.0000662951 0.001547 0.011228 0.019045 0.000790 9 -382.04847420 0.0000880949 0.002909 0.008349 0.008910 0.000532 10 -382.04862502 -0.0001508159 0.001200 0.006232 0.012744 0.000574 11 -382.04852210 0.0001029161 0.002792 0.006498 0.010706 0.000453 12 -382.04863825 -0.0001161493 0.000734 0.006541 0.005325 0.000319 13 -382.04860739 0.0000308581 0.002188 0.005180 0.003872 0.000235 14 -382.04864325 -0.0000358608 0.000112 0.001388 0.001077 0.000067 15 -382.04864219 0.0000010659 0.000272 0.001259 0.001091 0.000055 16 -382.04864336 -0.0000011710 0.000091 0.001086 0.000911 0.000053 17 -382.04864268 0.0000006747 0.000210 0.000793 0.000606 0.000038 18 -382.04864350 -0.0000008136 0.000022 0.000154 0.000255 0.000011 19 -382.04864348 0.0000000192 0.000037 0.000097 0.000167 0.000007 20 -382.04864351 -0.0000000300 0.000003 0.000016 0.000026 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 21 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87116 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87116 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4356 Average number of shells per batch ... 24.92 (62.30%) Average number of basis functions per batch ... 40.95 (68.25%) Average number of large shells per batch ... 18.36 (73.69%) Average number of large basis fcns per batch ... 30.97 (75.63%) Maximum spatial batch extension ... 19.10, 20.21, 23.14 au Average spatial batch extension ... 2.29, 2.44, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000987131 Integrated number of electrons ... 69.999999563 Previous integrated no of electrons ... 69.996500891 Total Energy : -382.04963064 Eh -10396.09898 eV Last Energy change ... 1.1153e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4269e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 47 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.049630637 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.019081278 0.001871349 -0.000000000 2 C : 0.006628864 -0.002317332 0.000000000 3 C : -0.006909157 0.000447949 -0.000000000 4 C : 0.019081278 -0.001871351 -0.000000000 5 C : -0.006628863 0.002317331 0.000000000 6 C : 0.006909156 -0.000447951 -0.000000000 7 H : -0.000488862 -0.000187300 0.000000000 8 H : 0.000897353 -0.001702662 -0.000000000 9 H : 0.000488863 0.000187302 -0.000000000 10 H : -0.000897354 0.001702664 0.000000000 11 C : -0.017054014 0.001077621 0.000000000 12 C : 0.006529767 -0.001819575 0.000000000 13 H : 0.002617247 -0.000846105 0.000000000 14 H : -0.000187727 0.002186815 0.000000000 15 H : -0.001942003 -0.000784632 0.000000000 16 C : 0.017054016 -0.001077620 0.000000001 17 C : -0.006529766 0.001819574 -0.000000000 18 H : -0.002617248 0.000846105 -0.000000000 19 H : 0.000187727 -0.002186814 -0.000000000 20 H : 0.001942004 0.000784632 -0.000000000 Norm of the cartesian gradient ... 0.040584336 RMS gradient ... 0.005239415 MAX gradient ... 0.019081278 ------- TIMINGS ------- Total SCF gradient time ... 13.745 sec One electron gradient .... 0.160 sec ( 1.2%) Prescreening matrices .... 0.035 sec ( 0.3%) Two electron gradient .... 9.391 sec ( 68.3%) XC gradient .... 3.332 sec ( 24.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.049630637 Eh Current gradient norm .... 0.040584336 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996640313 Lowest eigenvalues of augmented Hessian: -0.001801041 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.082179004 The final length of the internal step .... 0.082179004 Converting the step to cartesian space: Initial RMS(Int)= 0.0086624276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0219840277 RMS(Int)= 2.4781368898 Iter 1: RMS(Cart)= 0.0002500149 RMS(Int)= 0.0001562274 Iter 2: RMS(Cart)= 0.0000052589 RMS(Int)= 0.0000019845 Iter 3: RMS(Cart)= 0.0000001261 RMS(Int)= 0.0000000918 Iter 4: RMS(Cart)= 0.0000000028 RMS(Int)= 0.0000000016 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00697883 0.00000500 NO RMS gradient 0.00233397 0.00010000 NO MAX gradient 0.01003550 0.00030000 NO RMS step 0.00866243 0.00200000 NO MAX step 0.03919697 0.00400000 NO .................................................... Max(Bonds) 0.0207 Max(Angles) 1.15 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4158 -0.004775 0.0070 1.4228 2. B(C 2,C 1) 1.4059 0.001542 -0.0009 1.4050 3. B(C 3,C 2) 1.4166 -0.003082 0.0052 1.4218 4. B(C 4,C 3) 1.4158 -0.004775 0.0070 1.4228 5. B(C 5,C 0) 1.4166 -0.003082 0.0052 1.4218 6. B(C 5,C 4) 1.4059 0.001542 -0.0009 1.4050 7. B(H 6,C 1) 1.0981 -0.000414 0.0007 1.0988 8. B(H 7,C 2) 1.0949 -0.001925 0.0035 1.0984 9. B(H 8,C 4) 1.0981 -0.000414 0.0007 1.0988 10. B(H 9,C 5) 1.0949 -0.001925 0.0035 1.0984 11. B(C 10,C 3) 1.5198 0.010036 -0.0207 1.4990 12. B(C 11,C 10) 1.3401 -0.002887 0.0036 1.3437 13. B(H 12,C 10) 1.0999 -0.000269 0.0007 1.1005 14. B(H 13,C 11) 1.0969 0.000066 -0.0002 1.0967 15. B(H 14,C 11) 1.0942 -0.001446 0.0026 1.0967 16. B(C 15,C 0) 1.5198 0.010036 -0.0207 1.4990 17. B(C 16,C 15) 1.3401 -0.002887 0.0036 1.3437 18. B(H 17,C 15) 1.0999 -0.000269 0.0007 1.1005 19. B(H 18,C 16) 1.0969 0.000066 -0.0002 1.0967 20. B(H 19,C 16) 1.0942 -0.001446 0.0026 1.0967 21. A(C 5,C 0,C 15) 122.14 -0.003645 0.84 122.98 22. A(C 1,C 0,C 15) 119.00 0.000197 -0.13 118.87 23. A(C 1,C 0,C 5) 118.86 0.003447 -0.71 118.15 24. A(C 2,C 1,H 6) 119.76 0.000780 -0.15 119.61 25. A(C 0,C 1,C 2) 120.71 -0.002223 0.46 121.16 26. A(C 0,C 1,H 6) 119.53 0.001443 -0.31 119.23 27. A(C 3,C 2,H 7) 120.04 0.000604 -0.10 119.93 28. A(C 1,C 2,H 7) 119.53 0.000620 -0.15 119.38 29. A(C 1,C 2,C 3) 120.43 -0.001224 0.25 120.69 30. A(C 2,C 3,C 4) 118.86 0.003447 -0.71 118.15 31. A(C 4,C 3,C 10) 119.00 0.000197 -0.13 118.87 32. A(C 2,C 3,C 10) 122.14 -0.003645 0.84 122.98 33. A(C 5,C 4,H 8) 119.76 0.000780 -0.15 119.61 34. A(C 3,C 4,H 8) 119.53 0.001443 -0.31 119.23 35. A(C 3,C 4,C 5) 120.71 -0.002223 0.46 121.16 36. A(C 4,C 5,H 9) 119.53 0.000620 -0.15 119.38 37. A(C 0,C 5,H 9) 120.04 0.000604 -0.10 119.93 38. A(C 0,C 5,C 4) 120.43 -0.001224 0.25 120.69 39. A(C 11,C 10,H 12) 121.08 0.005198 -1.15 119.93 40. A(C 3,C 10,H 12) 113.74 -0.000490 0.09 113.83 41. A(C 3,C 10,C 11) 125.17 -0.004708 1.07 126.24 42. A(H 13,C 11,H 14) 114.89 -0.002561 0.63 115.53 43. A(C 10,C 11,H 14) 122.84 0.000568 -0.15 122.69 44. A(C 10,C 11,H 13) 122.27 0.001993 -0.48 121.78 45. A(C 16,C 15,H 17) 121.08 0.005198 -1.15 119.93 46. A(C 0,C 15,H 17) 113.74 -0.000490 0.09 113.83 47. A(C 0,C 15,C 16) 125.17 -0.004708 1.07 126.24 48. A(H 18,C 16,H 19) 114.89 -0.002561 0.63 115.53 49. A(C 15,C 16,H 19) 122.84 0.000568 -0.15 122.69 50. A(C 15,C 16,H 18) 122.27 0.001993 -0.48 121.78 51. D(H 6,C 1,C 0,C 5) 180.00 0.000000 -0.00 180.00 52. D(C 2,C 1,C 0,C 15) 180.00 -0.000000 0.00 180.00 53. D(H 6,C 1,C 0,C 15) -0.00 -0.000000 0.00 0.00 54. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 0.00 55. D(H 7,C 2,C 1,H 6) 0.00 -0.000000 0.00 0.00 56. D(C 3,C 2,C 1,H 6) -180.00 0.000000 -0.00 -180.00 57. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 58. D(H 7,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 59. D(C 10,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 60. D(C 10,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 61. D(C 4,C 3,C 2,H 7) -180.00 -0.000000 0.00 -180.00 62. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 0.000000 -0.00 180.00 65. D(C 5,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 66. D(H 8,C 4,C 3,C 10) -0.00 0.000000 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000000 0.00 -0.00 68. D(C 0,C 5,C 4,H 8) -180.00 0.000000 -0.00 -180.00 69. D(C 0,C 5,C 4,C 3) 0.00 0.000000 -0.00 -0.00 70. D(H 9,C 5,C 0,C 15) 0.00 0.000000 -0.00 -0.00 71. D(H 9,C 5,C 0,C 1) -180.00 0.000000 -0.00 -180.00 72. D(H 9,C 5,C 4,C 3) 180.00 0.000000 -0.00 180.00 73. D(C 4,C 5,C 0,C 15) -180.00 0.000000 -0.00 -180.00 74. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 0.00 0.00 75. D(H 12,C 10,C 3,C 4) -0.00 -0.000000 0.00 0.00 76. D(H 12,C 10,C 3,C 2) 180.00 0.000000 0.00 180.00 77. D(C 11,C 10,C 3,C 4) 180.00 -0.000000 0.00 180.00 78. D(C 11,C 10,C 3,C 2) -0.00 -0.000000 0.00 0.00 79. D(H 14,C 11,C 10,C 3) -0.00 0.000000 -0.00 -0.00 80. D(H 13,C 11,C 10,H 12) -0.00 -0.000000 0.00 -0.00 81. D(H 13,C 11,C 10,C 3) -180.00 0.000000 -0.00 -180.00 82. D(H 14,C 11,C 10,H 12) 180.00 0.000000 -0.00 180.00 83. D(H 17,C 15,C 0,C 5) -180.00 0.000000 -0.00 -180.00 84. D(H 17,C 15,C 0,C 1) 0.00 0.000000 -0.00 -0.00 85. D(C 16,C 15,C 0,C 5) 0.00 0.000000 -0.00 -0.00 86. D(C 16,C 15,C 0,C 1) -180.00 0.000000 -0.00 -180.00 87. D(H 19,C 16,C 15,H 17) -180.00 0.000000 -0.00 -180.00 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000000 0.00 0.00 89. D(H 18,C 16,C 15,H 17) -0.00 0.000000 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) 180.00 -0.000000 0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.432666 -0.046956 -0.000000 C 0.738967 1.195229 -0.000000 C -0.665198 1.243843 0.000000 C -1.432666 0.046956 0.000000 C -0.738967 -1.195229 -0.000000 C 0.665198 -1.243843 -0.000000 H 1.314582 2.131183 -0.000000 H -1.170639 2.218987 0.000000 H -1.314582 -2.131183 -0.000000 H 1.170639 -2.218987 -0.000000 C -2.931681 0.038891 0.000000 C -3.731880 1.118343 0.000000 H -3.370928 -0.970200 0.000000 H -4.824794 1.027236 0.000000 H -3.343117 2.143878 0.000000 C 2.931681 -0.038891 -0.000000 C 3.731880 -1.118343 0.000000 H 3.370928 0.970200 -0.000000 H 4.824794 -1.027236 0.000000 H 3.343116 -2.143878 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.707347 -0.088734 -0.000000 1 C 6.0000 0 12.011 1.396445 2.258656 -0.000000 2 C 6.0000 0 12.011 -1.257042 2.350523 0.000000 3 C 6.0000 0 12.011 -2.707347 0.088734 0.000000 4 C 6.0000 0 12.011 -1.396445 -2.258656 -0.000000 5 C 6.0000 0 12.011 1.257042 -2.350523 -0.000000 6 H 1.0000 0 1.008 2.484200 4.027353 -0.000000 7 H 1.0000 0 1.008 -2.212187 4.193278 0.000000 8 H 1.0000 0 1.008 -2.484200 -4.027353 -0.000000 9 H 1.0000 0 1.008 2.212187 -4.193278 -0.000000 10 C 6.0000 0 12.011 -5.540073 0.073493 0.000000 11 C 6.0000 0 12.011 -7.052230 2.113362 0.000000 12 H 1.0000 0 1.008 -6.370130 -1.833413 0.000000 13 H 1.0000 0 1.008 -9.117538 1.941195 0.000000 14 H 1.0000 0 1.008 -6.317575 4.051343 0.000000 15 C 6.0000 0 12.011 5.540073 -0.073493 -0.000000 16 C 6.0000 0 12.011 7.052230 -2.113362 0.000000 17 H 1.0000 0 1.008 6.370130 1.833413 -0.000000 18 H 1.0000 0 1.008 9.117538 -1.941195 0.000000 19 H 1.0000 0 1.008 6.317575 -4.051343 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422759 0.000 0.000 C 2 1 0 1.405006 121.164 0.000 C 3 2 1 1.421811 120.686 0.000 C 4 3 2 1.422759 118.150 0.000 C 5 4 3 1.405006 121.164 0.000 H 2 1 3 1.098791 119.227 180.000 H 3 2 1 1.098352 119.382 180.000 H 5 4 3 1.098791 119.227 180.000 H 6 5 4 1.098352 119.382 180.000 C 4 3 2 1.499036 122.977 180.000 C 11 4 3 1.343702 126.241 0.000 H 11 4 3 1.100547 113.831 180.000 H 12 11 4 1.096705 121.784 180.000 H 12 11 4 1.096749 122.690 0.000 C 1 2 3 1.499036 118.873 180.000 C 16 1 2 1.343702 126.241 180.000 H 16 1 2 1.100547 113.831 0.000 H 17 16 1 1.096705 121.784 180.000 H 17 16 1 1.096749 122.690 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688624 0.000 0.000 C 2 1 0 2.655077 121.164 0.000 C 3 2 1 2.686834 120.686 0.000 C 4 3 2 2.688624 118.150 0.000 C 5 4 3 2.655077 121.164 0.000 H 2 1 3 2.076415 119.227 180.000 H 3 2 1 2.075584 119.382 180.000 H 5 4 3 2.076415 119.227 180.000 H 6 5 4 2.075584 119.382 180.000 C 4 3 2 2.832767 122.977 180.000 C 11 4 3 2.539229 126.241 0.000 H 11 4 3 2.079732 113.831 180.000 H 12 11 4 2.072472 121.784 180.000 H 12 11 4 2.072556 122.690 0.000 C 1 2 3 2.832768 118.873 180.000 C 16 1 2 2.539229 126.241 180.000 H 16 1 2 2.079732 113.831 0.000 H 17 16 1 2.072472 121.784 180.000 H 17 16 1 2.072556 122.690 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.820e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22544 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22544 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.08 (67.70%) Average number of basis functions per batch ... 44.26 (73.77%) Average number of large shells per batch ... 20.59 (76.02%) Average number of large basis fcns per batch ... 34.42 (77.75%) Maximum spatial batch extension ... 18.96, 20.49, 25.60 au Average spatial batch extension ... 3.23, 3.92, 5.22 au Time for grid setup = 0.743 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0491684267 0.000000000000 0.00356580 0.00025175 0.0072442 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04932033 -0.0001519048 0.000373 0.000373 0.008544 0.000603 *** Restarting incremental Fock matrix formation *** 2 -382.04970457 -0.0003842338 0.000337 0.004539 0.004862 0.000248 3 -382.04968972 0.0000148497 0.001238 0.004660 0.006407 0.000235 4 -382.04969512 -0.0000054069 0.001255 0.016262 0.012123 0.000613 5 -382.04957141 0.0001237152 0.003971 0.013222 0.011953 0.000512 6 -382.04970333 -0.0001319190 0.000560 0.004111 0.006747 0.000357 7 -382.04966298 0.0000403487 0.001300 0.004676 0.006115 0.000318 8 -382.04970124 -0.0000382636 0.000497 0.005838 0.008019 0.000417 9 -382.04963712 0.0000641230 0.002261 0.004953 0.006746 0.000350 10 -382.04970380 -0.0000666781 0.000574 0.005155 0.008901 0.000299 11 -382.04968088 0.0000229206 0.001717 0.004018 0.006374 0.000219 12 -382.04970750 -0.0000266239 0.000095 0.000867 0.000826 0.000046 13 -382.04970676 0.0000007356 0.000285 0.000670 0.000596 0.000034 14 -382.04970762 -0.0000008517 0.000012 0.000096 0.000083 0.000006 15 -382.04970761 0.0000000069 0.000025 0.000098 0.000077 0.000004 16 -382.04970762 -0.0000000084 0.000007 0.000107 0.000108 0.000005 17 -382.04970761 0.0000000061 0.000021 0.000088 0.000080 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87150 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87150 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Average number of shells per batch ... 24.86 (62.15%) Average number of basis functions per batch ... 40.84 (68.07%) Average number of large shells per batch ... 18.31 (73.66%) Average number of large basis fcns per batch ... 30.92 (75.71%) Maximum spatial batch extension ... 19.11, 20.21, 23.08 au Average spatial batch extension ... 2.27, 2.43, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000966577 Integrated number of electrons ... 70.000111622 Previous integrated no of electrons ... 69.996874345 Total Energy : -382.05067420 Eh -10396.12737 eV Last Energy change ... -7.0192e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3520e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 40 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050674195 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001314615 0.000193493 -0.000000000 2 C : 0.003562516 0.000940340 -0.000000001 3 C : -0.002741522 0.000782298 0.000000002 4 C : 0.001314611 -0.000193488 0.000000001 5 C : -0.003562515 -0.000940340 -0.000000001 6 C : 0.002741521 -0.000782297 0.000000000 7 H : -0.000204384 0.000159001 0.000000000 8 H : -0.000074139 0.000579512 0.000000000 9 H : 0.000204382 -0.000159004 -0.000000000 10 H : 0.000074141 -0.000579512 -0.000000000 11 C : -0.002275216 0.000023443 -0.000000000 12 C : 0.001698008 -0.001187168 0.000000000 13 H : 0.001733074 -0.000839560 -0.000000000 14 H : -0.000160057 0.001165109 -0.000000000 15 H : -0.000574968 0.000729500 0.000000000 16 C : 0.002275222 -0.000023440 -0.000000006 17 C : -0.001698010 0.001187164 0.000000005 18 H : -0.001733070 0.000839558 -0.000000000 19 H : 0.000160059 -0.001165115 -0.000000000 20 H : 0.000574962 -0.000729497 0.000000001 Norm of the cartesian gradient ... 0.008865860 RMS gradient ... 0.001144578 MAX gradient ... 0.003562516 ------- TIMINGS ------- Total SCF gradient time ... 13.725 sec One electron gradient .... 0.157 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.3%) Two electron gradient .... 9.388 sec ( 68.4%) XC gradient .... 3.323 sec ( 24.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050674195 Eh Current gradient norm .... 0.008865860 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999670840 Lowest eigenvalues of augmented Hessian: -0.000166968 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.025664081 The final length of the internal step .... 0.025664081 Converting the step to cartesian space: Initial RMS(Int)= 0.0027052316 Transforming coordinates: Iter 0: RMS(Cart)= 0.0073802787 RMS(Int)= 2.4781231489 Iter 1: RMS(Cart)= 0.0000253299 RMS(Int)= 0.0000157386 Iter 2: RMS(Cart)= 0.0000001577 RMS(Int)= 0.0000000848 Iter 3: RMS(Cart)= 0.0000000015 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00104356 0.00000500 NO RMS gradient 0.00075429 0.00010000 NO MAX gradient 0.00261503 0.00030000 NO RMS step 0.00270523 0.00200000 NO MAX step 0.01045755 0.00400000 NO .................................................... Max(Bonds) 0.0021 Max(Angles) 0.60 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4228 0.000392 0.0006 1.4233 2. B(C 2,C 1) 1.4050 0.002216 -0.0021 1.4029 3. B(C 3,C 2) 1.4218 0.000835 -0.0000 1.4218 4. B(C 4,C 3) 1.4228 0.000392 0.0006 1.4233 5. B(C 5,C 0) 1.4218 0.000835 -0.0000 1.4218 6. B(C 5,C 4) 1.4050 0.002216 -0.0021 1.4029 7. B(H 6,C 1) 1.0988 0.000028 -0.0000 1.0988 8. B(H 7,C 2) 1.0984 0.000549 -0.0007 1.0976 9. B(H 8,C 4) 1.0988 0.000028 -0.0000 1.0988 10. B(H 9,C 5) 1.0984 0.000549 -0.0007 1.0976 11. B(C 10,C 3) 1.4990 -0.000423 -0.0015 1.4976 12. B(C 11,C 10) 1.3437 0.000000 0.0006 1.3443 13. B(H 12,C 10) 1.1005 0.000076 -0.0000 1.1005 14. B(H 13,C 11) 1.0967 0.000062 -0.0001 1.0966 15. B(H 14,C 11) 1.0967 0.000481 -0.0007 1.0961 16. B(C 15,C 0) 1.4990 -0.000423 -0.0015 1.4976 17. B(C 16,C 15) 1.3437 0.000000 0.0006 1.3443 18. B(H 17,C 15) 1.1005 0.000076 -0.0000 1.1005 19. B(H 18,C 16) 1.0967 0.000062 -0.0001 1.0966 20. B(H 19,C 16) 1.0967 0.000481 -0.0007 1.0961 21. A(C 5,C 0,C 15) 122.98 -0.000561 0.19 123.17 22. A(C 1,C 0,C 15) 118.87 -0.000988 0.13 119.00 23. A(C 1,C 0,C 5) 118.15 0.001549 -0.33 117.82 24. A(C 2,C 1,H 6) 119.61 0.000170 -0.04 119.57 25. A(C 0,C 1,C 2) 121.16 -0.000870 0.19 121.35 26. A(C 0,C 1,H 6) 119.23 0.000700 -0.15 119.07 27. A(C 3,C 2,H 7) 119.93 0.000550 -0.10 119.83 28. A(C 1,C 2,H 7) 119.38 0.000129 -0.03 119.35 29. A(C 1,C 2,C 3) 120.69 -0.000679 0.14 120.82 30. A(C 2,C 3,C 4) 118.15 0.001549 -0.33 117.82 31. A(C 4,C 3,C 10) 118.87 -0.000988 0.13 119.00 32. A(C 2,C 3,C 10) 122.98 -0.000561 0.19 123.17 33. A(C 5,C 4,H 8) 119.61 0.000170 -0.04 119.57 34. A(C 3,C 4,H 8) 119.23 0.000700 -0.15 119.07 35. A(C 3,C 4,C 5) 121.16 -0.000870 0.19 121.35 36. A(C 4,C 5,H 9) 119.38 0.000129 -0.03 119.35 37. A(C 0,C 5,H 9) 119.93 0.000550 -0.10 119.83 38. A(C 0,C 5,C 4) 120.69 -0.000679 0.14 120.82 39. A(C 11,C 10,H 12) 119.93 0.002615 -0.60 119.33 40. A(C 3,C 10,H 12) 113.83 -0.001383 0.27 114.10 41. A(C 3,C 10,C 11) 126.24 -0.001232 0.33 126.57 42. A(H 13,C 11,H 14) 115.53 -0.001363 0.35 115.87 43. A(C 10,C 11,H 14) 122.69 0.000286 -0.08 122.61 44. A(C 10,C 11,H 13) 121.78 0.001078 -0.26 121.52 45. A(C 16,C 15,H 17) 119.93 0.002615 -0.60 119.33 46. A(C 0,C 15,H 17) 113.83 -0.001383 0.27 114.10 47. A(C 0,C 15,C 16) 126.24 -0.001232 0.33 126.57 48. A(H 18,C 16,H 19) 115.53 -0.001363 0.35 115.87 49. A(C 15,C 16,H 19) 122.69 0.000285 -0.08 122.61 50. A(C 15,C 16,H 18) 121.78 0.001078 -0.26 121.52 51. D(H 6,C 1,C 0,C 5) 180.00 -0.000000 0.00 180.00 52. D(C 2,C 1,C 0,C 15) -180.00 0.000000 -0.00 -180.00 53. D(H 6,C 1,C 0,C 15) 0.00 0.000000 -0.00 -0.00 54. D(C 2,C 1,C 0,C 5) 0.00 0.000000 -0.00 -0.00 55. D(H 7,C 2,C 1,H 6) 0.00 0.000000 -0.00 -0.00 56. D(C 3,C 2,C 1,H 6) 180.00 0.000000 -0.00 180.00 57. D(C 3,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 58. D(H 7,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 59. D(C 10,C 3,C 2,H 7) 0.00 0.000000 -0.00 -0.00 60. D(C 10,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 61. D(C 4,C 3,C 2,H 7) -180.00 0.000000 -0.00 -180.00 62. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 0.000000 -0.00 180.00 65. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 66. D(H 8,C 4,C 3,C 10) -0.00 0.000000 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000000 0.00 0.00 68. D(C 0,C 5,C 4,H 8) 180.00 -0.000000 0.00 180.00 69. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 0.00 70. D(H 9,C 5,C 0,C 15) -0.00 -0.000000 0.00 0.00 71. D(H 9,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 72. D(H 9,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 73. D(C 4,C 5,C 0,C 15) 180.00 -0.000000 0.00 180.00 74. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 -0.00 75. D(H 12,C 10,C 3,C 4) 0.00 -0.000000 0.00 0.00 76. D(H 12,C 10,C 3,C 2) -180.00 -0.000000 0.00 -180.00 77. D(C 11,C 10,C 3,C 4) -180.00 -0.000000 0.00 -180.00 78. D(C 11,C 10,C 3,C 2) 0.00 -0.000000 0.00 0.00 79. D(H 14,C 11,C 10,C 3) -0.00 -0.000000 0.00 0.00 80. D(H 13,C 11,C 10,H 12) -0.00 -0.000000 0.00 0.00 81. D(H 13,C 11,C 10,C 3) 180.00 0.000000 -0.00 180.00 82. D(H 14,C 11,C 10,H 12) 180.00 -0.000000 0.00 180.00 83. D(H 17,C 15,C 0,C 5) 180.00 -0.000000 0.00 180.00 84. D(H 17,C 15,C 0,C 1) -0.00 -0.000000 0.00 0.00 85. D(C 16,C 15,C 0,C 5) -0.00 -0.000000 0.00 0.00 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000000 0.00 180.00 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000000 0.00 180.00 88. D(H 19,C 16,C 15,C 0) 0.00 0.000000 -0.00 -0.00 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000000 0.00 0.00 90. D(H 18,C 16,C 15,C 0) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435136 -0.049737 0.000000 C 0.739481 1.192004 0.000000 C -0.662508 1.243282 0.000000 C -1.435136 0.049737 0.000000 C -0.739481 -1.192004 0.000000 C 0.662508 -1.243283 0.000000 H 1.316317 2.127194 0.000000 H -1.165126 2.219082 -0.000000 H -1.316317 -2.127194 0.000000 H 1.165126 -2.219082 0.000000 C -2.932685 0.043061 -0.000000 C -3.738368 1.119116 -0.000000 H -3.377632 -0.963477 0.000000 H -4.830234 1.017788 -0.000000 H -3.353267 2.145323 -0.000000 C 2.932685 -0.043061 0.000000 C 3.738368 -1.119116 -0.000000 H 3.377632 0.963477 0.000000 H 4.830234 -1.017787 -0.000000 H 3.353267 -2.145323 -0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712014 -0.093990 0.000000 1 C 6.0000 0 12.011 1.397416 2.252561 0.000000 2 C 6.0000 0 12.011 -1.251958 2.349463 0.000000 3 C 6.0000 0 12.011 -2.712015 0.093990 0.000000 4 C 6.0000 0 12.011 -1.397416 -2.252561 0.000000 5 C 6.0000 0 12.011 1.251958 -2.349464 0.000000 6 H 1.0000 0 1.008 2.487479 4.019813 0.000000 7 H 1.0000 0 1.008 -2.201769 4.193457 -0.000000 8 H 1.0000 0 1.008 -2.487480 -4.019814 0.000000 9 H 1.0000 0 1.008 2.201768 -4.193457 0.000000 10 C 6.0000 0 12.011 -5.541972 0.081374 -0.000000 11 C 6.0000 0 12.011 -7.064492 2.114822 -0.000000 12 H 1.0000 0 1.008 -6.382800 -1.820708 0.000000 13 H 1.0000 0 1.008 -9.127819 1.923340 -0.000000 14 H 1.0000 0 1.008 -6.336756 4.054072 -0.000000 15 C 6.0000 0 12.011 5.541972 -0.081374 0.000000 16 C 6.0000 0 12.011 7.064492 -2.114822 -0.000000 17 H 1.0000 0 1.008 6.382800 1.820708 0.000001 18 H 1.0000 0 1.008 9.127819 -1.923340 -0.000001 19 H 1.0000 0 1.008 6.336757 -4.054072 -0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.423326 0.000 0.000 C 2 1 0 1.402926 121.353 0.000 C 3 2 1 1.421797 120.822 0.000 C 4 3 2 1.423326 117.825 0.000 C 5 4 3 1.402926 121.353 0.000 H 2 1 3 1.098781 119.074 180.000 H 3 2 1 1.097638 119.347 180.000 H 5 4 3 1.098781 119.074 180.000 H 6 5 4 1.097638 119.347 180.000 C 4 3 2 1.497564 123.172 180.000 C 11 4 3 1.344253 126.568 0.000 H 11 4 3 1.100499 114.104 180.000 H 12 11 4 1.096557 121.522 180.000 H 12 11 4 1.096086 122.607 0.000 C 1 2 3 1.497564 119.003 180.000 C 16 1 2 1.344253 126.568 180.000 H 16 1 2 1.100499 114.104 0.000 H 17 16 1 1.096557 121.522 180.000 H 17 16 1 1.096086 122.607 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.689697 0.000 0.000 C 2 1 0 2.651146 121.353 0.000 C 3 2 1 2.686806 120.822 0.000 C 4 3 2 2.689697 117.825 0.000 C 5 4 3 2.651146 121.353 0.000 H 2 1 3 2.076396 119.074 180.000 H 3 2 1 2.074235 119.347 180.000 H 5 4 3 2.076396 119.074 180.000 H 6 5 4 2.074235 119.347 180.000 C 4 3 2 2.829986 123.172 180.000 C 11 4 3 2.540271 126.568 0.000 H 11 4 3 2.079642 114.104 180.000 H 12 11 4 2.072193 121.522 180.000 H 12 11 4 2.071302 122.607 0.000 C 1 2 3 2.829986 119.003 180.000 C 16 1 2 2.540271 126.568 180.000 H 16 1 2 2.079642 114.104 0.000 H 17 16 1 2.072193 121.522 180.000 H 17 16 1 2.071302 122.607 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.818e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.003 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.05 (67.62%) Average number of basis functions per batch ... 44.21 (73.68%) Average number of large shells per batch ... 20.56 (76.00%) Average number of large basis fcns per batch ... 34.34 (77.68%) Maximum spatial batch extension ... 18.98, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.94, 5.25 au Time for grid setup = 0.743 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04978399 -382.0497839938 0.000936 0.000936 0.003482 0.000194 *** Restarting incremental Fock matrix formation *** 1 -382.04981366 -0.0000296639 0.000089 0.001781 0.002154 0.000098 2 -382.04980970 0.0000039539 0.000688 0.001569 0.002613 0.000095 3 -382.04981312 -0.0000034112 0.000274 0.002936 0.003450 0.000187 4 -382.04979733 0.0000157823 0.000992 0.002589 0.003407 0.000168 5 -382.04981309 -0.0000157584 0.000192 0.003138 0.004168 0.000198 6 -382.04980318 0.0000099104 0.000640 0.002833 0.003967 0.000159 7 -382.04981374 -0.0000105583 0.000136 0.001028 0.001052 0.000071 8 -382.04981208 0.0000016603 0.000399 0.000712 0.000868 0.000053 9 -382.04981388 -0.0000018018 0.000075 0.000802 0.001541 0.000050 10 -382.04981316 0.0000007216 0.000162 0.000592 0.001138 0.000038 11 -382.04981397 -0.0000008080 0.000019 0.000178 0.000182 0.000010 12 -382.04981394 0.0000000286 0.000050 0.000121 0.000138 0.000008 13 -382.04981397 -0.0000000332 0.000010 0.000147 0.000143 0.000007 14 -382.04981396 0.0000000137 0.000026 0.000109 0.000111 0.000006 15 -382.04981397 -0.0000000146 0.000005 0.000044 0.000046 0.000003 16 -382.04981397 0.0000000029 0.000014 0.000032 0.000034 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87144 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.12%) Average number of basis functions per batch ... 40.84 (68.06%) Average number of large shells per batch ... 18.32 (73.74%) Average number of large basis fcns per batch ... 30.94 (75.77%) Maximum spatial batch extension ... 17.33, 20.21, 23.16 au Average spatial batch extension ... 2.28, 2.45, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000970658 Integrated number of electrons ... 70.000133200 Previous integrated no of electrons ... 69.996864935 Total Energy : -382.05078463 Eh -10396.13038 eV Last Energy change ... -3.1889e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1866e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 40 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050784631 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000551956 -0.000275100 0.000000012 2 C : 0.000716791 0.000638574 0.000000014 3 C : -0.000491319 0.000547663 -0.000000021 4 C : -0.000551955 0.000275082 -0.000000013 5 C : -0.000716795 -0.000638577 0.000000021 6 C : 0.000491323 -0.000547667 0.000000000 7 H : -0.000104298 0.000028498 -0.000000004 8 H : 0.000170146 -0.000043653 -0.000000008 9 H : 0.000104299 -0.000028497 0.000000002 10 H : -0.000170147 0.000043654 0.000000003 11 C : -0.000324899 0.000048064 0.000000056 12 C : 0.000351505 -0.000402289 -0.000000059 13 H : 0.000811403 -0.000310455 0.000000008 14 H : -0.000089738 0.000596969 -0.000000003 15 H : -0.000327383 0.000025994 -0.000000010 16 C : 0.000324874 -0.000048082 0.000000166 17 C : -0.000351484 0.000402304 -0.000000154 18 H : -0.000811418 0.000310464 0.000000026 19 H : 0.000089736 -0.000596944 -0.000000001 20 H : 0.000327409 -0.000026001 -0.000000034 Norm of the cartesian gradient ... 0.002648048 RMS gradient ... 0.000341862 MAX gradient ... 0.000811418 ------- TIMINGS ------- Total SCF gradient time ... 13.753 sec One electron gradient .... 0.157 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.3%) Two electron gradient .... 9.377 sec ( 68.2%) XC gradient .... 3.359 sec ( 24.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050784631 Eh Current gradient norm .... 0.002648048 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999917703 Lowest eigenvalues of augmented Hessian: -0.000033931 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.012830218 The final length of the internal step .... 0.012830218 Converting the step to cartesian space: Initial RMS(Int)= 0.0013524237 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027066317 RMS(Int)= 2.7307555564 Iter 1: RMS(Cart)= 0.0000053738 RMS(Int)= 0.0000043413 Iter 2: RMS(Cart)= 0.0000000259 RMS(Int)= 0.0000000144 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00011044 0.00000500 NO RMS gradient 0.00030897 0.00010000 NO MAX gradient 0.00092572 0.00030000 NO RMS step 0.00135242 0.00200000 YES MAX step 0.00504972 0.00400000 NO .................................................... Max(Bonds) 0.0008 Max(Angles) 0.29 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4233 0.000578 -0.0004 1.4230 2. B(C 2,C 1) 1.4029 0.000532 -0.0008 1.4022 3. B(C 3,C 2) 1.4218 0.000503 -0.0003 1.4215 4. B(C 4,C 3) 1.4233 0.000578 -0.0004 1.4230 5. B(C 5,C 0) 1.4218 0.000503 -0.0003 1.4215 6. B(C 5,C 4) 1.4029 0.000532 -0.0008 1.4022 7. B(H 6,C 1) 1.0988 -0.000031 0.0001 1.0988 8. B(H 7,C 2) 1.0976 -0.000117 0.0002 1.0978 9. B(H 8,C 4) 1.0988 -0.000031 0.0001 1.0988 10. B(H 9,C 5) 1.0976 -0.000117 0.0002 1.0978 11. B(C 10,C 3) 1.4976 -0.000423 0.0002 1.4978 12. B(C 11,C 10) 1.3443 0.000221 0.0000 1.3443 13. B(H 12,C 10) 1.1005 -0.000046 0.0001 1.1006 14. B(H 13,C 11) 1.0966 0.000033 -0.0001 1.0965 15. B(H 14,C 11) 1.0961 -0.000088 0.0001 1.0962 16. B(C 15,C 0) 1.4976 -0.000423 0.0002 1.4978 17. B(C 16,C 15) 1.3443 0.000221 0.0000 1.3443 18. B(H 17,C 15) 1.1005 -0.000046 0.0001 1.1006 19. B(H 18,C 16) 1.0966 0.000033 -0.0001 1.0965 20. B(H 19,C 16) 1.0961 -0.000088 0.0001 1.0962 21. A(C 5,C 0,C 15) 123.17 0.000411 -0.03 123.14 22. A(C 1,C 0,C 15) 119.00 -0.000651 0.13 119.14 23. A(C 1,C 0,C 5) 117.82 0.000240 -0.10 117.73 24. A(C 2,C 1,H 6) 119.57 -0.000062 0.01 119.58 25. A(C 0,C 1,C 2) 121.35 -0.000088 0.05 121.40 26. A(C 0,C 1,H 6) 119.07 0.000150 -0.06 119.02 27. A(C 3,C 2,H 7) 119.83 0.000214 -0.06 119.77 28. A(C 1,C 2,H 7) 119.35 -0.000062 0.01 119.35 29. A(C 1,C 2,C 3) 120.82 -0.000152 0.05 120.87 30. A(C 2,C 3,C 4) 117.82 0.000240 -0.10 117.73 31. A(C 4,C 3,C 10) 119.00 -0.000651 0.13 119.14 32. A(C 2,C 3,C 10) 123.17 0.000411 -0.03 123.14 33. A(C 5,C 4,H 8) 119.57 -0.000062 0.01 119.58 34. A(C 3,C 4,H 8) 119.07 0.000150 -0.06 119.02 35. A(C 3,C 4,C 5) 121.35 -0.000088 0.05 121.40 36. A(C 4,C 5,H 9) 119.35 -0.000062 0.01 119.35 37. A(C 0,C 5,H 9) 119.83 0.000214 -0.06 119.77 38. A(C 0,C 5,C 4) 120.82 -0.000152 0.05 120.87 39. A(C 11,C 10,H 12) 119.33 0.000875 -0.29 119.04 40. A(C 3,C 10,H 12) 114.10 -0.000926 0.24 114.34 41. A(C 3,C 10,C 11) 126.57 0.000050 0.05 126.62 42. A(H 13,C 11,H 14) 115.87 -0.000636 0.21 116.08 43. A(C 10,C 11,H 14) 122.61 0.000016 -0.02 122.58 44. A(C 10,C 11,H 13) 121.52 0.000620 -0.18 121.34 45. A(C 16,C 15,H 17) 119.33 0.000875 -0.29 119.04 46. A(C 0,C 15,H 17) 114.10 -0.000926 0.24 114.34 47. A(C 0,C 15,C 16) 126.57 0.000050 0.05 126.62 48. A(H 18,C 16,H 19) 115.87 -0.000636 0.21 116.08 49. A(C 15,C 16,H 19) 122.61 0.000016 -0.02 122.58 50. A(C 15,C 16,H 18) 121.52 0.000620 -0.18 121.34 51. D(H 6,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 52. D(C 2,C 1,C 0,C 15) 180.00 -0.000000 0.00 180.00 53. D(H 6,C 1,C 0,C 15) -0.00 -0.000000 0.00 0.00 54. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 0.00 55. D(H 7,C 2,C 1,H 6) -0.00 -0.000000 0.00 0.00 56. D(C 3,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 57. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 58. D(H 7,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 59. D(C 10,C 3,C 2,H 7) -0.00 0.000000 -0.00 -0.00 60. D(C 10,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 61. D(C 4,C 3,C 2,H 7) 180.00 -0.000000 0.00 180.00 62. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 -0.000000 0.00 180.00 65. D(C 5,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 66. D(H 8,C 4,C 3,C 10) -0.00 -0.000000 0.00 0.00 67. D(H 9,C 5,C 4,H 8) 0.00 -0.000000 0.00 0.00 68. D(C 0,C 5,C 4,H 8) -180.00 0.000000 -0.00 -180.00 69. D(C 0,C 5,C 4,C 3) 0.00 0.000000 -0.00 -0.00 70. D(H 9,C 5,C 0,C 15) 0.00 0.000000 -0.00 -0.00 71. D(H 9,C 5,C 0,C 1) -180.00 0.000000 0.00 -180.00 72. D(H 9,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 73. D(C 4,C 5,C 0,C 15) -180.00 0.000000 -0.00 -180.00 74. D(C 4,C 5,C 0,C 1) -0.00 -0.000000 0.00 0.00 75. D(H 12,C 10,C 3,C 4) 0.00 0.000000 -0.00 -0.00 76. D(H 12,C 10,C 3,C 2) -180.00 0.000000 -0.00 -180.00 77. D(C 11,C 10,C 3,C 4) -180.00 0.000000 -0.00 -180.00 78. D(C 11,C 10,C 3,C 2) 0.00 0.000000 -0.00 -0.00 79. D(H 14,C 11,C 10,C 3) 0.00 -0.000000 0.00 0.00 80. D(H 13,C 11,C 10,H 12) 0.00 0.000000 -0.00 -0.00 81. D(H 13,C 11,C 10,C 3) 180.00 -0.000000 0.00 180.00 82. D(H 14,C 11,C 10,H 12) -180.00 0.000000 -0.00 -180.00 83. D(H 17,C 15,C 0,C 5) -180.00 0.000000 -0.00 -180.00 84. D(H 17,C 15,C 0,C 1) 0.00 0.000000 -0.00 -0.00 85. D(C 16,C 15,C 0,C 5) 0.00 0.000000 -0.00 -0.00 86. D(C 16,C 15,C 0,C 1) -180.00 0.000000 -0.00 -180.00 87. D(H 19,C 16,C 15,H 17) -180.00 0.000000 -0.00 -180.00 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000000 0.00 0.00 89. D(H 18,C 16,C 15,H 17) 0.00 0.000000 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) 180.00 -0.000000 0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435643 -0.049034 -0.000009 C 0.738490 1.191457 -0.000007 C -0.662758 1.242002 -0.000005 C -1.435643 0.049035 -0.000006 C -0.738489 -1.191456 -0.000009 C 0.662759 -1.242002 -0.000010 H 1.315009 2.126913 -0.000006 H -1.166067 2.217652 -0.000001 H -1.315009 -2.126912 -0.000010 H 1.166067 -2.217651 -0.000011 C -2.933422 0.043792 -0.000002 C -3.739052 1.119909 0.000012 H -3.383552 -0.960565 -0.000010 H -4.830498 1.015187 0.000014 H -3.353409 2.146041 0.000021 C 2.933422 -0.043792 -0.000006 C 3.739051 -1.119910 0.000015 H 3.383553 0.960564 -0.000020 H 4.830498 -1.015189 0.000017 H 3.353406 -2.146041 0.000032 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712972 -0.092662 -0.000017 1 C 6.0000 0 12.011 1.395543 2.251527 -0.000014 2 C 6.0000 0 12.011 -1.252432 2.347044 -0.000009 3 C 6.0000 0 12.011 -2.712971 0.092663 -0.000011 4 C 6.0000 0 12.011 -1.395542 -2.251526 -0.000018 5 C 6.0000 0 12.011 1.252433 -2.347043 -0.000018 6 H 1.0000 0 1.008 2.485007 4.019283 -0.000011 7 H 1.0000 0 1.008 -2.203547 4.190755 -0.000002 8 H 1.0000 0 1.008 -2.485006 -4.019282 -0.000019 9 H 1.0000 0 1.008 2.203547 -4.190754 -0.000020 10 C 6.0000 0 12.011 -5.543363 0.082754 -0.000003 11 C 6.0000 0 12.011 -7.065784 2.116322 0.000022 12 H 1.0000 0 1.008 -6.393987 -1.815204 -0.000018 13 H 1.0000 0 1.008 -9.128319 1.918425 0.000027 14 H 1.0000 0 1.008 -6.337024 4.055429 0.000040 15 C 6.0000 0 12.011 5.543364 -0.082754 -0.000012 16 C 6.0000 0 12.011 7.065782 -2.116323 0.000028 17 H 1.0000 0 1.008 6.393989 1.815203 -0.000038 18 H 1.0000 0 1.008 9.128318 -1.918430 0.000032 19 H 1.0000 0 1.008 6.337020 -4.055430 0.000061 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422969 0.000 0.000 C 2 1 0 1.402159 121.402 0.000 C 3 2 1 1.421450 120.872 0.000 C 4 3 2 1.422969 117.726 0.000 C 5 4 3 1.402159 121.402 0.000 H 2 1 3 1.098842 119.019 180.000 H 3 2 1 1.097821 119.354 180.000 H 5 4 3 1.098842 119.019 180.000 H 6 5 4 1.097821 119.354 180.000 C 4 3 2 1.497788 123.138 180.000 C 11 4 3 1.344273 126.620 0.000 H 11 4 3 1.100613 114.341 180.000 H 12 11 4 1.096459 121.340 180.000 H 12 11 4 1.096205 122.582 0.000 C 1 2 3 1.497788 119.135 180.000 C 16 1 2 1.344273 126.620 179.999 H 16 1 2 1.100613 114.341 0.000 H 17 16 1 1.096459 121.340 180.000 H 17 16 1 1.096205 122.582 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.689022 0.000 0.000 C 2 1 0 2.649697 121.402 0.000 C 3 2 1 2.686152 120.872 0.000 C 4 3 2 2.689022 117.726 0.000 C 5 4 3 2.649697 121.402 0.000 H 2 1 3 2.076510 119.019 180.000 H 3 2 1 2.074582 119.354 180.000 H 5 4 3 2.076510 119.019 180.000 H 6 5 4 2.074582 119.354 180.000 C 4 3 2 2.830409 123.138 180.000 C 11 4 3 2.540307 126.620 0.000 H 11 4 3 2.079857 114.341 180.000 H 12 11 4 2.072007 121.340 180.000 H 12 11 4 2.071528 122.582 0.000 C 1 2 3 2.830409 119.135 180.000 C 16 1 2 2.540307 126.620 179.999 H 16 1 2 2.079857 114.341 0.000 H 17 16 1 2.072007 121.340 180.000 H 17 16 1 2.071528 122.582 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.17 (73.62%) Average number of large shells per batch ... 20.61 (76.24%) Average number of large basis fcns per batch ... 34.43 (77.95%) Maximum spatial batch extension ... 18.97, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.94, 5.23 au Time for grid setup = 0.745 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983098 -382.0498309844 0.000267 0.000267 0.001155 0.000066 *** Restarting incremental Fock matrix formation *** 1 -382.04983432 -0.0000033341 0.000023 0.000232 0.000316 0.000017 2 -382.04983422 0.0000000965 0.000108 0.000371 0.000635 0.000024 3 -382.04983420 0.0000000262 0.000085 0.000256 0.000555 0.000031 4 -382.04983397 0.0000002252 0.000134 0.000519 0.000830 0.000035 5 -382.04983411 -0.0000001365 0.000109 0.000736 0.000845 0.000047 6 -382.04983372 0.0000003911 0.000160 0.000457 0.000761 0.000039 7 -382.04983410 -0.0000003810 0.000135 0.000624 0.000590 0.000043 8 -382.04983381 0.0000002871 0.000155 0.000392 0.000465 0.000029 9 -382.04983430 -0.0000004941 0.000043 0.000263 0.000348 0.000022 10 -382.04983422 0.0000000819 0.000066 0.000160 0.000212 0.000015 11 -382.04983434 -0.0000001202 0.000020 0.000209 0.000196 0.000011 12 -382.04983432 0.0000000260 0.000037 0.000170 0.000177 0.000009 13 -382.04983435 -0.0000000294 0.000012 0.000159 0.000108 0.000008 14 -382.04983433 0.0000000163 0.000035 0.000113 0.000076 0.000006 15 -382.04983435 -0.0000000191 0.000003 0.000051 0.000083 0.000003 16 -382.04983435 0.0000000017 0.000009 0.000041 0.000065 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87142 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87142 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.12%) Average number of basis functions per batch ... 40.83 (68.05%) Average number of large shells per batch ... 18.32 (73.72%) Average number of large basis fcns per batch ... 30.94 (75.77%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.28, 2.45, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000969018 Integrated number of electrons ... 70.000131713 Previous integrated no of electrons ... 69.996859112 Total Energy : -382.05080337 Eh -10396.13089 eV Last Energy change ... -1.7876e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7570e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050803367 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000391492 -0.000239009 -0.000000672 2 C : -0.000311932 0.000086464 -0.000000734 3 C : 0.000337797 -0.000089560 0.000001107 4 C : -0.000391494 0.000239108 0.000000033 5 C : 0.000311972 -0.000086443 -0.000001048 6 C : -0.000337830 0.000089591 -0.000000080 7 H : -0.000010835 0.000005463 0.000000201 8 H : 0.000017291 0.000035142 0.000000370 9 H : 0.000010836 -0.000005464 -0.000000069 10 H : -0.000017280 -0.000035151 -0.000000097 11 C : -0.000039715 0.000202225 -0.000005165 12 C : -0.000119691 -0.000361754 0.000005406 13 H : 0.000179387 -0.000102010 -0.000000873 14 H : -0.000006623 0.000194919 0.000000265 15 H : -0.000011883 0.000041370 0.000001033 16 C : 0.000039864 -0.000202111 -0.000008670 17 C : 0.000119572 0.000361668 0.000008497 18 H : -0.000179288 0.000101950 -0.000001538 19 H : 0.000006638 -0.000195076 0.000000150 20 H : 0.000011725 -0.000041324 0.000001886 Norm of the cartesian gradient ... 0.001190979 RMS gradient ... 0.000153755 MAX gradient ... 0.000391494 ------- TIMINGS ------- Total SCF gradient time ... 13.860 sec One electron gradient .... 0.157 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.3%) Two electron gradient .... 9.357 sec ( 67.5%) XC gradient .... 3.490 sec ( 25.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050803367 Eh Current gradient norm .... 0.001190979 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999988319 Lowest eigenvalues of augmented Hessian: -0.000004138 0.009046656 0.009046765 0.020347441 0.021258372 Length of the computed step .... 0.004833537 The final length of the internal step .... 0.004833537 Converting the step to cartesian space: Initial RMS(Int)= 0.0005094995 Transforming coordinates: Iter 0: RMS(Cart)= 0.0016460897 RMS(Int)= 2.8868158488 Iter 1: RMS(Cart)= 0.0000013411 RMS(Int)= 0.0000008625 Iter 2: RMS(Cart)= 0.0000000019 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00001874 0.00000500 NO RMS gradient 0.00011260 0.00010000 NO MAX gradient 0.00037727 0.00030000 NO RMS step 0.00050950 0.00200000 YES MAX step 0.00156364 0.00400000 YES .................................................... Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 0.06 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4230 0.000201 -0.0002 1.4227 2. B(C 2,C 1) 1.4022 -0.000143 0.0000 1.4022 3. B(C 3,C 2) 1.4215 0.000036 -0.0001 1.4214 4. B(C 4,C 3) 1.4230 0.000201 -0.0002 1.4227 5. B(C 5,C 0) 1.4215 0.000036 -0.0001 1.4214 6. B(C 5,C 4) 1.4022 -0.000144 0.0000 1.4022 7. B(H 6,C 1) 1.0988 -0.000001 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000023 -0.0001 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000023 -0.0001 1.0978 11. B(C 10,C 3) 1.4978 -0.000004 0.0001 1.4979 12. B(C 11,C 10) 1.3443 -0.000013 0.0000 1.3443 13. B(H 12,C 10) 1.1006 0.000018 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000013 0.0000 1.0965 15. B(H 14,C 11) 1.0962 0.000037 -0.0001 1.0961 16. B(C 15,C 0) 1.4978 -0.000004 0.0001 1.4979 17. B(C 16,C 15) 1.3443 -0.000013 0.0000 1.3443 18. B(H 17,C 15) 1.1006 0.000018 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000013 0.0000 1.0965 20. B(H 19,C 16) 1.0962 0.000037 -0.0001 1.0961 21. A(C 5,C 0,C 15) 123.14 0.000376 -0.06 123.07 22. A(C 1,C 0,C 15) 119.14 -0.000176 0.05 119.18 23. A(C 1,C 0,C 5) 117.73 -0.000200 0.02 117.74 24. A(C 2,C 1,H 6) 119.58 -0.000085 0.01 119.59 25. A(C 0,C 1,C 2) 121.40 0.000149 -0.02 121.38 26. A(C 0,C 1,H 6) 119.02 -0.000064 0.00 119.02 27. A(C 3,C 2,H 7) 119.77 0.000009 -0.01 119.76 28. A(C 1,C 2,H 7) 119.35 -0.000060 0.01 119.36 29. A(C 1,C 2,C 3) 120.87 0.000050 -0.00 120.87 30. A(C 2,C 3,C 4) 117.73 -0.000200 0.02 117.74 31. A(C 4,C 3,C 10) 119.14 -0.000177 0.05 119.18 32. A(C 2,C 3,C 10) 123.14 0.000377 -0.06 123.07 33. A(C 5,C 4,H 8) 119.58 -0.000086 0.01 119.59 34. A(C 3,C 4,H 8) 119.02 -0.000064 0.00 119.02 35. A(C 3,C 4,C 5) 121.40 0.000150 -0.02 121.38 36. A(C 4,C 5,H 9) 119.35 -0.000060 0.01 119.36 37. A(C 0,C 5,H 9) 119.77 0.000009 -0.01 119.76 38. A(C 0,C 5,C 4) 120.87 0.000050 -0.00 120.87 39. A(C 11,C 10,H 12) 119.04 0.000110 -0.06 118.98 40. A(C 3,C 10,H 12) 114.34 -0.000314 0.09 114.43 41. A(C 3,C 10,C 11) 126.62 0.000205 -0.03 126.59 42. A(H 13,C 11,H 14) 116.08 -0.000154 0.06 116.14 43. A(C 10,C 11,H 14) 122.58 -0.000102 0.01 122.60 44. A(C 10,C 11,H 13) 121.34 0.000256 -0.07 121.27 45. A(C 16,C 15,H 17) 119.04 0.000110 -0.06 118.98 46. A(C 0,C 15,H 17) 114.34 -0.000314 0.09 114.43 47. A(C 0,C 15,C 16) 126.62 0.000204 -0.03 126.59 48. A(H 18,C 16,H 19) 116.08 -0.000154 0.06 116.14 49. A(C 15,C 16,H 19) 122.58 -0.000102 0.01 122.60 50. A(C 15,C 16,H 18) 121.34 0.000256 -0.07 121.27 51. D(H 6,C 1,C 0,C 5) 180.00 -0.000001 0.00 180.00 52. D(C 2,C 1,C 0,C 15) -180.00 0.000005 -0.01 -180.01 53. D(H 6,C 1,C 0,C 15) 0.00 0.000001 -0.01 -0.00 54. D(C 2,C 1,C 0,C 5) 0.00 0.000003 -0.01 -0.01 55. D(H 7,C 2,C 1,H 6) 0.00 0.000001 -0.00 -0.00 56. D(C 3,C 2,C 1,H 6) -180.00 0.000001 -0.00 -180.00 57. D(C 3,C 2,C 1,C 0) -0.00 -0.000003 0.01 0.01 58. D(H 7,C 2,C 1,C 0) 180.00 -0.000003 0.01 180.01 59. D(C 10,C 3,C 2,H 7) -0.00 -0.000001 0.00 0.00 60. D(C 10,C 3,C 2,C 1) 180.00 -0.000002 0.00 180.00 61. D(C 4,C 3,C 2,H 7) -180.00 0.000000 -0.00 -180.00 62. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 63. D(H 8,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 64. D(C 5,C 4,C 3,C 10) -180.00 0.000004 -0.01 -180.01 65. D(C 5,C 4,C 3,C 2) 0.00 0.000002 -0.01 -0.01 66. D(H 8,C 4,C 3,C 10) 0.00 0.000001 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) 0.00 0.000000 -0.00 -0.00 68. D(C 0,C 5,C 4,H 8) 180.00 0.000000 -0.00 180.00 69. D(C 0,C 5,C 4,C 3) -0.00 -0.000003 0.01 0.01 70. D(H 9,C 5,C 0,C 15) -0.00 -0.000002 0.01 0.01 71. D(H 9,C 5,C 0,C 1) -180.00 -0.000000 -0.00 -180.00 72. D(H 9,C 5,C 4,C 3) 180.00 -0.000002 0.01 180.01 73. D(C 4,C 5,C 0,C 15) 180.00 -0.000002 0.01 180.01 74. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 -0.00 75. D(H 12,C 10,C 3,C 4) -0.00 -0.000004 0.03 0.03 76. D(H 12,C 10,C 3,C 2) 180.00 -0.000002 0.03 180.03 77. D(C 11,C 10,C 3,C 4) 180.00 -0.000007 0.04 180.04 78. D(C 11,C 10,C 3,C 2) -0.00 -0.000005 0.04 0.03 79. D(H 14,C 11,C 10,C 3) 0.00 0.000001 -0.00 -0.00 80. D(H 13,C 11,C 10,H 12) -0.00 -0.000001 0.00 0.00 81. D(H 13,C 11,C 10,C 3) -180.00 0.000002 -0.00 -180.00 82. D(H 14,C 11,C 10,H 12) 180.00 -0.000003 0.01 180.01 83. D(H 17,C 15,C 0,C 5) 180.00 -0.000003 0.04 180.04 84. D(H 17,C 15,C 0,C 1) -0.00 -0.000006 0.05 0.05 85. D(C 16,C 15,C 0,C 5) -0.00 -0.000008 0.05 0.05 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000010 0.06 180.06 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000004 0.01 180.01 88. D(H 19,C 16,C 15,C 0) 0.00 0.000001 -0.00 -0.00 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000002 0.01 0.01 90. D(H 18,C 16,C 15,C 0) -180.00 0.000003 -0.01 -180.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435419 -0.048074 0.000488 C 0.737906 1.191940 0.000469 C -0.663418 1.241522 0.000350 C -1.435421 0.048070 0.000392 C -0.737908 -1.191944 0.000537 C 0.663416 -1.241527 0.000513 H 1.314024 2.127645 0.000402 H -1.167548 2.216668 0.000219 H -1.314026 -2.127649 0.000547 H 1.167547 -2.216673 0.000518 C -2.933264 0.043467 0.000166 C -3.737930 1.120333 -0.000751 H -3.385383 -0.959967 0.000710 H -4.829352 1.015232 -0.000908 H -3.351630 2.146116 -0.001411 C 2.933262 -0.043467 0.000307 C 3.737935 -1.120328 -0.000853 H 3.385376 0.959969 0.001048 H 4.829356 -1.015219 -0.000981 H 3.351641 -2.146113 -0.001762 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712548 -0.090847 0.000921 1 C 6.0000 0 12.011 1.394439 2.252439 0.000886 2 C 6.0000 0 12.011 -1.253678 2.346137 0.000662 3 C 6.0000 0 12.011 -2.712552 0.090839 0.000741 4 C 6.0000 0 12.011 -1.394444 -2.252448 0.001015 5 C 6.0000 0 12.011 1.253675 -2.346145 0.000969 6 H 1.0000 0 1.008 2.483145 4.020666 0.000759 7 H 1.0000 0 1.008 -2.206347 4.188896 0.000413 8 H 1.0000 0 1.008 -2.483150 -4.020674 0.001033 9 H 1.0000 0 1.008 2.206343 -4.188904 0.000979 10 C 6.0000 0 12.011 -5.543065 0.082141 0.000314 11 C 6.0000 0 12.011 -7.063665 2.117122 -0.001419 12 H 1.0000 0 1.008 -6.397446 -1.814074 0.001341 13 H 1.0000 0 1.008 -9.126153 1.918510 -0.001716 14 H 1.0000 0 1.008 -6.333663 4.055571 -0.002666 15 C 6.0000 0 12.011 5.543061 -0.082140 0.000580 16 C 6.0000 0 12.011 7.063673 -2.117112 -0.001612 17 H 1.0000 0 1.008 6.397433 1.814078 0.001980 18 H 1.0000 0 1.008 9.126160 -1.918487 -0.001853 19 H 1.0000 0 1.008 6.333684 -4.055566 -0.003329 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422729 0.000 0.000 C 2 1 0 1.402200 121.384 0.000 C 3 2 1 1.421378 120.871 0.000 C 4 3 2 1.422730 117.745 0.000 C 5 4 3 1.402201 121.384 0.000 H 2 1 3 1.098843 119.021 180.009 H 3 2 1 1.097751 119.364 180.007 H 5 4 3 1.098843 119.021 180.002 H 6 5 4 1.097751 119.364 180.007 C 4 3 2 1.497850 123.074 180.005 C 11 4 3 1.344295 126.592 0.035 H 11 4 3 1.100587 114.431 180.027 H 12 11 4 1.096471 121.268 179.996 H 12 11 4 1.096111 122.596 0.000 C 1 2 3 1.497850 119.182 179.986 C 16 1 2 1.344295 126.592 180.061 H 16 1 2 1.100587 114.431 0.050 H 17 16 1 1.096471 121.268 179.994 H 17 16 1 1.096111 122.596 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688569 0.000 0.000 C 2 1 0 2.649775 121.384 0.000 C 3 2 1 2.686015 120.871 0.000 C 4 3 2 2.688569 117.745 0.000 C 5 4 3 2.649776 121.384 0.000 H 2 1 3 2.076513 119.021 180.009 H 3 2 1 2.074449 119.364 180.007 H 5 4 3 2.076513 119.021 180.002 H 6 5 4 2.074449 119.364 180.007 C 4 3 2 2.830526 123.074 180.005 C 11 4 3 2.540349 126.592 0.035 H 11 4 3 2.079807 114.431 180.027 H 12 11 4 2.072029 121.268 179.996 H 12 11 4 2.071350 122.596 0.000 C 1 2 3 2.830527 119.182 179.986 C 16 1 2 2.540349 126.592 180.061 H 16 1 2 2.079807 114.431 0.050 H 17 16 1 2.072029 121.268 179.994 H 17 16 1 2.071350 122.596 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22545 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22545 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.18 (73.64%) Average number of large shells per batch ... 20.57 (76.07%) Average number of large basis fcns per batch ... 34.37 (77.79%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.93, 5.26 au Time for grid setup = 0.728 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983607 -382.0498360672 0.000206 0.000206 0.000675 0.000049 *** Restarting incremental Fock matrix formation *** 1 -382.04983561 0.0000004540 0.000014 0.000123 0.000248 0.000011 2 -382.04983557 0.0000000414 0.000055 0.000158 0.000252 0.000012 3 -382.04983560 -0.0000000269 0.000040 0.000329 0.000503 0.000023 4 -382.04983534 0.0000002607 0.000122 0.000319 0.000444 0.000023 5 -382.04983558 -0.0000002383 0.000046 0.000547 0.000564 0.000033 6 -382.04983524 0.0000003317 0.000136 0.000385 0.000426 0.000025 7 -382.04983560 -0.0000003572 0.000037 0.000244 0.000343 0.000021 8 -382.04983543 0.0000001718 0.000101 0.000179 0.000279 0.000016 9 -382.04983562 -0.0000001906 0.000012 0.000140 0.000212 0.000007 10 -382.04983561 0.0000000131 0.000027 0.000112 0.000169 0.000006 11 -382.04983562 -0.0000000147 0.000004 0.000036 0.000063 0.000003 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87146 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87146 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.82 (62.06%) Average number of basis functions per batch ... 40.79 (67.98%) Average number of large shells per batch ... 18.30 (73.70%) Average number of large basis fcns per batch ... 30.89 (75.73%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.27, 2.45, 2.79 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000966479 Integrated number of electrons ... 70.000128047 Previous integrated no of electrons ... 69.996870966 Total Energy : -382.05080210 Eh -10396.13085 eV Last Energy change ... 2.0161e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2141e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 29 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050802099 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000154845 -0.000083539 0.000031387 2 C : -0.000219473 -0.000056791 0.000046728 3 C : 0.000184692 -0.000088016 -0.000047737 4 C : -0.000154842 0.000083010 0.000010391 5 C : 0.000219258 0.000056688 0.000056855 6 C : -0.000184505 0.000087843 -0.000008445 7 H : 0.000005172 0.000000028 -0.000008632 8 H : 0.000004842 -0.000014284 -0.000015604 9 H : -0.000005177 -0.000000025 0.000000056 10 H : -0.000004900 0.000014328 -0.000000832 11 C : -0.000007079 0.000109809 0.000355617 12 C : -0.000063148 -0.000145550 -0.000365580 13 H : 0.000022665 -0.000013363 0.000060001 14 H : -0.000005794 0.000051585 -0.000015564 15 H : 0.000033404 -0.000025481 -0.000072109 16 C : 0.000006326 -0.000110469 0.000465493 17 C : 0.000063743 0.000146035 -0.000462744 18 H : -0.000023187 0.000013650 0.000081562 19 H : 0.000005709 -0.000050740 -0.000011527 20 H : -0.000032550 0.000025288 -0.000099528 Norm of the cartesian gradient ... 0.001029352 RMS gradient ... 0.000132889 MAX gradient ... 0.000465493 ------- TIMINGS ------- Total SCF gradient time ... 14.172 sec One electron gradient .... 0.159 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.375 sec ( 66.2%) XC gradient .... 3.775 sec ( 26.6%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050802099 Eh Current gradient norm .... 0.001029352 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996856049 Lowest eigenvalues of augmented Hessian: -0.000065095 0.008861409 0.009688964 0.019042989 0.021255334 Length of the computed step .... 0.079483840 The final length of the internal step .... 0.079483840 Converting the step to cartesian space: Initial RMS(Int)= 0.0083783324 Transforming coordinates: Iter 0: RMS(Cart)= 0.0275974317 RMS(Int)= 2.9598480809 Iter 1: RMS(Cart)= 0.0003672723 RMS(Int)= 0.0002328943 Iter 2: RMS(Cart)= 0.0000083569 RMS(Int)= 0.0000048382 Iter 3: RMS(Cart)= 0.0000002750 RMS(Int)= 0.0000002196 Iter 4: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000055 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00000127 0.00000500 YES RMS gradient 0.00013923 0.00010000 NO MAX gradient 0.00056718 0.00030000 NO RMS step 0.00837833 0.00200000 NO MAX step 0.02433054 0.00400000 NO .................................................... Max(Bonds) 0.0037 Max(Angles) 1.39 Max(Dihed) 1.03 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000009 -0.0037 1.4190 2. B(C 2,C 1) 1.4022 -0.000116 0.0007 1.4029 3. B(C 3,C 2) 1.4214 -0.000057 -0.0011 1.4203 4. B(C 4,C 3) 1.4227 0.000010 -0.0037 1.4190 5. B(C 5,C 0) 1.4214 -0.000056 -0.0011 1.4203 6. B(C 5,C 4) 1.4022 -0.000114 0.0007 1.4029 7. B(H 6,C 1) 1.0988 0.000003 0.0000 1.0989 8. B(H 7,C 2) 1.0978 -0.000015 -0.0011 1.0967 9. B(H 8,C 4) 1.0988 0.000003 0.0000 1.0989 10. B(H 9,C 5) 1.0978 -0.000015 -0.0011 1.0967 11. B(C 10,C 3) 1.4979 0.000018 0.0010 1.4988 12. B(C 11,C 10) 1.3443 -0.000069 0.0004 1.3447 13. B(H 12,C 10) 1.1006 0.000001 -0.0004 1.1002 14. B(H 13,C 11) 1.0965 -0.000000 0.0002 1.0967 15. B(H 14,C 11) 1.0961 -0.000009 -0.0015 1.0946 16. B(C 15,C 0) 1.4979 0.000018 0.0010 1.4988 17. B(C 16,C 15) 1.3443 -0.000069 0.0004 1.3447 18. B(H 17,C 15) 1.1006 0.000001 -0.0004 1.1002 19. B(H 18,C 16) 1.0965 -0.000000 0.0002 1.0967 20. B(H 19,C 16) 1.0961 -0.000009 -0.0015 1.0946 21. A(C 5,C 0,C 15) 123.07 0.000133 -1.02 122.05 22. A(C 1,C 0,C 15) 119.18 0.000004 0.72 119.90 23. A(C 1,C 0,C 5) 117.74 -0.000137 0.31 118.05 24. A(C 2,C 1,H 6) 119.59 -0.000038 0.23 119.83 25. A(C 0,C 1,C 2) 121.38 0.000088 -0.28 121.10 26. A(C 0,C 1,H 6) 119.02 -0.000050 0.05 119.07 27. A(C 3,C 2,H 7) 119.76 -0.000025 -0.15 119.62 28. A(C 1,C 2,H 7) 119.36 -0.000024 0.17 119.53 29. A(C 1,C 2,C 3) 120.87 0.000050 -0.02 120.85 30. A(C 2,C 3,C 4) 117.74 -0.000137 0.31 118.05 31. A(C 4,C 3,C 10) 119.18 0.000010 0.72 119.90 32. A(C 2,C 3,C 10) 123.07 0.000127 -1.03 122.05 33. A(C 5,C 4,H 8) 119.59 -0.000037 0.23 119.83 34. A(C 3,C 4,H 8) 119.02 -0.000050 0.05 119.07 35. A(C 3,C 4,C 5) 121.38 0.000087 -0.28 121.10 36. A(C 4,C 5,H 9) 119.36 -0.000024 0.17 119.53 37. A(C 0,C 5,H 9) 119.76 -0.000025 -0.15 119.62 38. A(C 0,C 5,C 4) 120.87 0.000049 -0.02 120.85 39. A(C 11,C 10,H 12) 118.98 0.000005 -0.96 118.02 40. A(C 3,C 10,H 12) 114.43 -0.000046 1.39 115.83 41. A(C 3,C 10,C 11) 126.59 0.000041 -0.44 126.16 42. A(H 13,C 11,H 14) 116.14 -0.000010 0.90 117.04 43. A(C 10,C 11,H 14) 122.60 -0.000094 0.22 122.82 44. A(C 10,C 11,H 13) 121.27 0.000104 -1.12 120.14 45. A(C 16,C 15,H 17) 118.98 0.000003 -0.96 118.02 46. A(C 0,C 15,H 17) 114.43 -0.000050 1.39 115.82 47. A(C 0,C 15,C 16) 126.59 0.000047 -0.43 126.16 48. A(H 18,C 16,H 19) 116.14 -0.000010 0.90 117.04 49. A(C 15,C 16,H 19) 122.60 -0.000093 0.22 122.82 50. A(C 15,C 16,H 18) 121.27 0.000103 -1.13 120.14 51. D(H 6,C 1,C 0,C 5) -180.00 0.000040 -0.05 -180.04 52. D(C 2,C 1,C 0,C 15) 179.99 -0.000280 0.26 180.25 53. D(H 6,C 1,C 0,C 15) -0.00 -0.000087 0.10 0.09 54. D(C 2,C 1,C 0,C 5) -0.01 -0.000153 0.12 0.11 55. D(H 7,C 2,C 1,H 6) -0.00 -0.000033 0.03 0.03 56. D(C 3,C 2,C 1,H 6) 180.00 -0.000037 0.03 180.03 57. D(C 3,C 2,C 1,C 0) 0.01 0.000157 -0.13 -0.13 58. D(H 7,C 2,C 1,C 0) -179.99 0.000161 -0.14 -180.13 59. D(C 10,C 3,C 2,H 7) 0.00 0.000102 -0.11 -0.11 60. D(C 10,C 3,C 2,C 1) -180.00 0.000107 -0.12 -180.11 61. D(C 4,C 3,C 2,H 7) 180.00 -0.000009 0.02 180.02 62. D(C 4,C 3,C 2,C 1) -0.00 -0.000004 0.02 0.02 63. D(H 8,C 4,C 3,C 2) -180.00 0.000026 -0.04 -180.04 64. D(C 5,C 4,C 3,C 10) 179.99 -0.000256 0.25 180.24 65. D(C 5,C 4,C 3,C 2) -0.01 -0.000149 0.12 0.11 66. D(H 8,C 4,C 3,C 10) -0.00 -0.000081 0.09 0.09 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000024 0.03 0.02 68. D(C 0,C 5,C 4,H 8) 180.00 -0.000023 0.03 180.03 69. D(C 0,C 5,C 4,C 3) 0.01 0.000153 -0.13 -0.13 70. D(H 9,C 5,C 0,C 15) 0.01 0.000133 -0.12 -0.11 71. D(H 9,C 5,C 0,C 1) 180.00 0.000000 0.02 180.02 72. D(H 9,C 5,C 4,C 3) -179.99 0.000152 -0.13 -180.13 73. D(C 4,C 5,C 0,C 15) -179.99 0.000132 -0.12 -180.12 74. D(C 4,C 5,C 0,C 1) -0.00 -0.000001 0.02 0.02 75. D(H 12,C 10,C 3,C 4) 0.03 0.000253 -0.79 -0.76 76. D(H 12,C 10,C 3,C 2) -179.97 0.000140 -0.66 -180.64 77. D(C 11,C 10,C 3,C 4) -179.96 0.000456 -0.97 -180.93 78. D(C 11,C 10,C 3,C 2) 0.03 0.000343 -0.83 -0.80 79. D(H 14,C 11,C 10,C 3) -0.00 -0.000040 0.06 0.06 80. D(H 13,C 11,C 10,H 12) 0.00 0.000092 -0.09 -0.08 81. D(H 13,C 11,C 10,C 3) 180.00 -0.000119 0.10 180.10 82. D(H 14,C 11,C 10,H 12) -179.99 0.000171 -0.13 -180.13 83. D(H 17,C 15,C 0,C 5) -179.96 0.000182 -0.71 -180.67 84. D(H 17,C 15,C 0,C 1) 0.05 0.000316 -0.85 -0.80 85. D(C 16,C 15,C 0,C 5) 0.05 0.000433 -0.90 -0.84 86. D(C 16,C 15,C 0,C 1) -179.94 0.000567 -1.03 -180.97 87. D(H 19,C 16,C 15,H 17) -179.99 0.000215 -0.14 -180.13 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000046 0.06 0.06 89. D(H 18,C 16,C 15,H 17) 0.01 0.000120 -0.10 -0.09 90. D(H 18,C 16,C 15,C 0) 179.99 -0.000141 0.11 180.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.431709 -0.032994 -0.008482 C 0.728749 1.199631 -0.009496 C -0.673768 1.234053 -0.008060 C -1.431741 0.032925 -0.008279 C -0.728785 -1.199705 -0.009665 C 0.673739 -1.234127 -0.008435 H 1.298565 2.139209 -0.008833 H -1.190790 2.201179 -0.006694 H -1.298602 -2.139283 -0.009182 H 1.190762 -2.201253 -0.007382 C -2.930541 0.038333 -0.004262 C -3.719893 1.126765 0.015069 H -3.413401 -0.950139 -0.015695 H -4.810920 1.015830 0.017733 H -3.323399 2.146968 0.029353 C 2.930509 -0.038332 -0.004579 C 3.719961 -1.126682 0.015310 H 3.413295 0.950172 -0.016482 H 4.810977 -1.015631 0.017879 H 3.323575 -2.146918 0.030183 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.705539 -0.062350 -0.016029 1 C 6.0000 0 12.011 1.377137 2.266974 -0.017945 2 C 6.0000 0 12.011 -1.273238 2.332022 -0.015231 3 C 6.0000 0 12.011 -2.705599 0.062220 -0.015644 4 C 6.0000 0 12.011 -1.377204 -2.267114 -0.018264 5 C 6.0000 0 12.011 1.273182 -2.332162 -0.015940 6 H 1.0000 0 1.008 2.453931 4.042520 -0.016691 7 H 1.0000 0 1.008 -2.250267 4.159626 -0.012650 8 H 1.0000 0 1.008 -2.454002 -4.042658 -0.017352 9 H 1.0000 0 1.008 2.250214 -4.159766 -0.013949 10 C 6.0000 0 12.011 -5.537919 0.072439 -0.008055 11 C 6.0000 0 12.011 -7.029580 2.129276 0.028477 12 H 1.0000 0 1.008 -6.450394 -1.795503 -0.029660 13 H 1.0000 0 1.008 -9.091322 1.919640 0.033510 14 H 1.0000 0 1.008 -6.280315 4.057181 0.055469 15 C 6.0000 0 12.011 5.537860 -0.072437 -0.008653 16 C 6.0000 0 12.011 7.029708 -2.129120 0.028932 17 H 1.0000 0 1.008 6.450193 1.795564 -0.031147 18 H 1.0000 0 1.008 9.091429 -1.919265 0.033786 19 H 1.0000 0 1.008 6.280647 -4.057087 0.057038 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.418985 0.000 0.000 C 2 1 0 1.402941 121.102 0.000 C 3 2 1 1.420292 120.848 359.872 C 4 3 2 1.418988 118.050 0.000 C 5 4 3 1.402947 121.102 0.112 H 2 1 3 1.098862 119.069 179.844 H 3 2 1 1.096653 119.535 179.868 H 5 4 3 1.098862 119.069 179.960 H 6 5 4 1.096653 119.535 179.870 C 4 3 2 1.498814 122.047 179.887 C 11 4 3 1.344669 126.155 359.198 H 11 4 3 1.100165 115.825 179.371 H 12 11 4 1.096655 120.143 180.094 H 12 11 4 1.094635 122.817 0.053 C 1 2 3 1.498815 119.900 180.242 C 16 1 2 1.344669 126.158 179.021 H 16 1 2 1.100165 115.823 359.201 H 17 16 1 1.096655 120.143 180.098 H 17 16 1 1.094635 122.818 0.055 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.681492 0.000 0.000 C 2 1 0 2.651174 121.102 0.000 C 3 2 1 2.683964 120.848 359.872 C 4 3 2 2.681498 118.050 0.000 C 5 4 3 2.651186 121.102 0.112 H 2 1 3 2.076548 119.069 179.844 H 3 2 1 2.072374 119.535 179.868 H 5 4 3 2.076548 119.069 179.960 H 6 5 4 2.072373 119.535 179.870 C 4 3 2 2.832348 122.047 179.887 C 11 4 3 2.541056 126.155 359.198 H 11 4 3 2.079010 115.825 179.371 H 12 11 4 2.072378 120.143 180.094 H 12 11 4 2.068561 122.817 0.053 C 1 2 3 2.832349 119.900 180.242 C 16 1 2 2.541056 126.158 179.021 H 16 1 2 2.079011 115.823 359.201 H 17 16 1 2.072378 120.143 180.098 H 17 16 1 2.068560 122.818 0.055 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.808e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22540 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22540 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.09 (67.71%) Average number of basis functions per batch ... 44.30 (73.83%) Average number of large shells per batch ... 20.64 (76.19%) Average number of large basis fcns per batch ... 34.52 (77.92%) Maximum spatial batch extension ... 18.87, 21.82, 38.86 au Average spatial batch extension ... 3.26, 3.96, 5.26 au Time for grid setup = 0.731 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04889469 -382.0488946889 0.003228 0.003228 0.011966 0.000843 *** Restarting incremental Fock matrix formation *** 1 -382.04859911 0.0002955755 0.000234 0.001780 0.003921 0.000170 2 -382.04858895 0.0000101615 0.000915 0.002419 0.003734 0.000190 3 -382.04859633 -0.0000073761 0.000550 0.005156 0.007950 0.000335 4 -382.04853939 0.0000569376 0.001937 0.004411 0.007526 0.000350 5 -382.04858928 -0.0000498886 0.000741 0.009227 0.008921 0.000536 6 -382.04850642 0.0000828585 0.001980 0.006699 0.006221 0.000407 7 -382.04859639 -0.0000899703 0.000571 0.004531 0.005373 0.000341 8 -382.04855324 0.0000431460 0.001583 0.003379 0.004431 0.000261 9 -382.04860114 -0.0000478943 0.000163 0.002157 0.003221 0.000108 10 -382.04859825 0.0000028901 0.000405 0.001723 0.002543 0.000086 11 -382.04860145 -0.0000031960 0.000060 0.000546 0.000944 0.000042 12 -382.04860100 0.0000004490 0.000162 0.000520 0.000607 0.000032 13 -382.04860150 -0.0000005069 0.000038 0.000383 0.000539 0.000027 14 -382.04860134 0.0000001605 0.000072 0.000334 0.000434 0.000021 15 -382.04860153 -0.0000001837 0.000020 0.000165 0.000200 0.000013 16 -382.04860148 0.0000000419 0.000053 0.000116 0.000140 0.000009 17 -382.04860154 -0.0000000524 0.000003 0.000017 0.000034 0.000001 18 -382.04860154 0.0000000006 0.000004 0.000011 0.000020 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87131 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87131 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.90 (62.25%) Average number of basis functions per batch ... 40.91 (68.18%) Average number of large shells per batch ... 18.34 (73.67%) Average number of large basis fcns per batch ... 30.94 (75.64%) Maximum spatial batch extension ... 17.34, 17.73, 23.17 au Average spatial batch extension ... 2.29, 2.45, 2.82 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000942344 Integrated number of electrons ... 70.000056976 Previous integrated no of electrons ... 69.996984188 Total Energy : -382.04954388 Eh -10396.09662 eV Last Energy change ... -1.1347e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1628e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 44 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.049543881 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003549816 0.002303892 -0.000419450 2 C : 0.001348448 -0.002197867 -0.000964536 3 C : -0.002276809 -0.000024457 0.000567712 4 C : 0.003549706 -0.002312113 -0.000380687 5 C : -0.001351933 0.002196312 -0.000990335 6 C : 0.002279649 0.000021735 0.000475658 7 H : 0.000254282 -0.000098796 0.000094305 8 H : -0.000183052 -0.000763895 0.000178096 9 H : -0.000254440 0.000098738 0.000073915 10 H : 0.000181858 0.000764683 0.000144576 11 C : 0.000507388 -0.001396505 -0.007684834 12 C : 0.000866101 0.003263206 0.007768544 13 H : -0.002308583 0.001447169 -0.001249790 14 H : 0.000023671 -0.002210817 0.000246043 15 H : 0.000724772 -0.001102302 0.001545728 16 C : -0.000518660 0.001384600 -0.007938487 17 C : -0.000856635 -0.003255065 0.007993764 18 H : 0.002300657 -0.001443183 -0.001301078 19 H : -0.000025441 0.002224174 0.000233247 20 H : -0.000711151 0.001100562 0.001610212 Norm of the cartesian gradient ... 0.019330337 RMS gradient ... 0.002495536 MAX gradient ... 0.007993764 ------- TIMINGS ------- Total SCF gradient time ... 14.466 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.393 sec ( 64.9%) XC gradient .... 4.045 sec ( 28.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.049543881 Eh Current gradient norm .... 0.019330337 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997107621 Lowest eigenvalues of augmented Hessian: -0.001598071 0.009043382 0.018102115 0.021250941 0.022124468 Length of the computed step .... 0.076223049 The final length of the internal step .... 0.076223049 Converting the step to cartesian space: Initial RMS(Int)= 0.0080346148 Transforming coordinates: Iter 0: RMS(Cart)= 0.0266061420 RMS(Int)= 2.2927204923 Iter 1: RMS(Cart)= 0.0003395210 RMS(Int)= 0.9366121025 Iter 2: RMS(Cart)= 0.0000073732 RMS(Int)= 0.0000041761 Iter 3: RMS(Cart)= 0.0000002338 RMS(Int)= 0.0000001876 Iter 4: RMS(Cart)= 0.0000000070 RMS(Int)= 0.0000000045 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00125822 0.00000500 NO RMS gradient 0.00277210 0.00010000 NO MAX gradient 0.00980955 0.00030000 NO RMS step 0.00803461 0.00200000 NO MAX step 0.02351456 0.00400000 NO .................................................... Max(Bonds) 0.0036 Max(Angles) 1.35 Max(Dihed) 1.09 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4190 -0.002974 0.0036 1.4226 2. B(C 2,C 1) 1.4029 0.000328 -0.0006 1.4023 3. B(C 3,C 2) 1.4203 -0.001464 0.0011 1.4214 4. B(C 4,C 3) 1.4190 -0.002957 0.0036 1.4226 5. B(C 5,C 0) 1.4203 -0.001445 0.0011 1.4214 6. B(C 5,C 4) 1.4029 0.000362 -0.0006 1.4023 7. B(H 6,C 1) 1.0989 0.000047 -0.0000 1.0988 8. B(H 7,C 2) 1.0967 -0.000587 0.0011 1.0977 9. B(H 8,C 4) 1.0989 0.000048 -0.0000 1.0988 10. B(H 9,C 5) 1.0967 -0.000589 0.0011 1.0977 11. B(C 10,C 3) 1.4988 0.000187 -0.0009 1.4979 12. B(C 11,C 10) 1.3447 -0.000848 -0.0003 1.3444 13. B(H 12,C 10) 1.1002 -0.000275 0.0004 1.1006 14. B(H 13,C 11) 1.0967 0.000200 -0.0002 1.0965 15. B(H 14,C 11) 1.0946 -0.000743 0.0015 1.0961 16. B(C 15,C 0) 1.4988 0.000189 -0.0009 1.4979 17. B(C 16,C 15) 1.3447 -0.000844 -0.0003 1.3444 18. B(H 17,C 15) 1.1002 -0.000274 0.0004 1.1006 19. B(H 18,C 16) 1.0967 0.000200 -0.0002 1.0965 20. B(H 19,C 16) 1.0946 -0.000745 0.0015 1.0961 21. A(C 5,C 0,C 15) 122.05 -0.003650 0.98 123.03 22. A(C 1,C 0,C 15) 119.90 0.002663 -0.70 119.20 23. A(C 1,C 0,C 5) 118.05 0.000983 -0.28 117.77 24. A(C 2,C 1,H 6) 119.83 0.000746 -0.22 119.61 25. A(C 0,C 1,C 2) 121.10 -0.000943 0.26 121.36 26. A(C 0,C 1,H 6) 119.07 0.000189 -0.04 119.03 27. A(C 3,C 2,H 7) 119.62 -0.000523 0.15 119.76 28. A(C 1,C 2,H 7) 119.53 0.000557 -0.16 119.37 29. A(C 1,C 2,C 3) 120.85 -0.000034 0.01 120.86 30. A(C 2,C 3,C 4) 118.05 0.000984 -0.28 117.77 31. A(C 4,C 3,C 10) 119.90 0.002754 -0.70 119.20 32. A(C 2,C 3,C 10) 122.05 -0.003742 0.98 123.03 33. A(C 5,C 4,H 8) 119.83 0.000752 -0.22 119.61 34. A(C 3,C 4,H 8) 119.07 0.000195 -0.04 119.03 35. A(C 3,C 4,C 5) 121.10 -0.000955 0.26 121.36 36. A(C 4,C 5,H 9) 119.53 0.000562 -0.16 119.37 37. A(C 0,C 5,H 9) 119.62 -0.000516 0.15 119.76 38. A(C 0,C 5,C 4) 120.85 -0.000045 0.02 120.86 39. A(C 11,C 10,H 12) 118.02 -0.001525 0.93 118.95 40. A(C 3,C 10,H 12) 115.83 0.004106 -1.35 114.48 41. A(C 3,C 10,C 11) 126.16 -0.002593 0.42 126.58 42. A(H 13,C 11,H 14) 117.04 0.002249 -0.88 116.16 43. A(C 10,C 11,H 14) 122.82 0.000053 -0.20 122.62 44. A(C 10,C 11,H 13) 120.14 -0.002303 1.07 121.22 45. A(C 16,C 15,H 17) 118.02 -0.001557 0.93 118.95 46. A(C 0,C 15,H 17) 115.82 0.004056 -1.35 114.48 47. A(C 0,C 15,C 16) 126.16 -0.002510 0.42 126.58 48. A(H 18,C 16,H 19) 117.04 0.002248 -0.88 116.16 49. A(C 15,C 16,H 19) 122.82 0.000082 -0.20 122.62 50. A(C 15,C 16,H 18) 120.14 -0.002331 1.07 121.22 51. D(H 6,C 1,C 0,C 5) 179.96 -0.000618 0.03 179.99 52. D(C 2,C 1,C 0,C 15) -179.76 0.005021 -0.24 -179.99 53. D(H 6,C 1,C 0,C 15) 0.09 0.001544 -0.08 0.01 54. D(C 2,C 1,C 0,C 5) 0.11 0.002859 -0.13 -0.01 55. D(H 7,C 2,C 1,H 6) 0.02 0.000563 -0.02 0.00 56. D(C 3,C 2,C 1,H 6) -179.97 0.000547 -0.02 -179.99 57. D(C 3,C 2,C 1,C 0) -0.13 -0.002957 0.14 0.01 58. D(H 7,C 2,C 1,C 0) 179.87 -0.002941 0.14 180.00 59. D(C 10,C 3,C 2,H 7) -0.11 -0.002098 0.13 0.02 60. D(C 10,C 3,C 2,C 1) 179.89 -0.002081 0.13 180.01 61. D(C 4,C 3,C 2,H 7) -179.98 0.000060 -0.01 -179.99 62. D(C 4,C 3,C 2,C 1) 0.01 0.000077 -0.02 -0.00 63. D(H 8,C 4,C 3,C 2) 179.96 -0.000584 0.05 180.01 64. D(C 5,C 4,C 3,C 10) -179.76 0.004970 -0.27 -180.03 65. D(C 5,C 4,C 3,C 2) 0.11 0.002851 -0.13 -0.01 66. D(H 8,C 4,C 3,C 10) 0.09 0.001534 -0.09 -0.01 67. D(H 9,C 5,C 4,H 8) 0.02 0.000544 -0.03 -0.01 68. D(C 0,C 5,C 4,H 8) -179.97 0.000513 -0.03 -180.01 69. D(C 0,C 5,C 4,C 3) -0.13 -0.002949 0.14 0.02 70. D(H 9,C 5,C 0,C 15) -0.11 -0.002165 0.10 -0.02 71. D(H 9,C 5,C 0,C 1) -179.98 0.000038 -0.02 -180.00 72. D(H 9,C 5,C 4,C 3) 179.87 -0.002918 0.15 180.02 73. D(C 4,C 5,C 0,C 15) 179.88 -0.002134 0.10 179.98 74. D(C 4,C 5,C 0,C 1) 0.01 0.000069 -0.02 -0.00 75. D(H 12,C 10,C 3,C 4) -0.76 -0.005153 0.86 0.10 76. D(H 12,C 10,C 3,C 2) 179.37 -0.002954 0.71 180.09 77. D(C 11,C 10,C 3,C 4) 179.07 -0.009553 1.09 180.15 78. D(C 11,C 10,C 3,C 2) -0.80 -0.007353 0.94 0.14 79. D(H 14,C 11,C 10,C 3) 0.05 0.000873 -0.07 -0.02 80. D(H 13,C 11,C 10,H 12) -0.08 -0.001989 0.11 0.03 81. D(H 13,C 11,C 10,C 3) -179.91 0.002489 -0.12 -180.03 82. D(H 14,C 11,C 10,H 12) 179.88 -0.003605 0.16 180.04 83. D(H 17,C 15,C 0,C 5) 179.33 -0.003052 0.53 179.87 84. D(H 17,C 15,C 0,C 1) -0.80 -0.005296 0.65 -0.15 85. D(C 16,C 15,C 0,C 5) -0.85 -0.007565 0.71 -0.13 86. D(C 16,C 15,C 0,C 1) 179.02 -0.009810 0.83 179.85 87. D(H 19,C 16,C 15,H 17) 179.87 -0.003708 0.12 179.99 88. D(H 19,C 16,C 15,C 0) 0.05 0.000885 -0.06 -0.00 89. D(H 18,C 16,C 15,H 17) -0.09 -0.002056 0.08 -0.00 90. D(H 18,C 16,C 15,C 0) -179.90 0.002537 -0.10 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435175 -0.047471 -0.000572 C 0.737641 1.192415 0.000785 C -0.663823 1.241407 0.001336 C -1.435164 0.047495 0.000858 C -0.737629 -1.192389 -0.000210 C 0.663833 -1.241380 -0.001083 H 1.313554 2.128241 0.001381 H -1.168507 2.216264 0.002301 H -1.313541 -2.128215 -0.000762 H 1.168516 -2.216238 -0.002153 C -2.933043 0.043277 0.001080 C -3.737180 1.120620 -0.000899 H -3.386234 -0.959662 0.002121 H -4.828564 1.015115 -0.001019 H -3.350779 2.146345 -0.002651 C 2.933054 -0.043279 -0.000994 C 3.737156 -1.120648 0.000627 H 3.386271 0.959647 -0.002801 H 4.828544 -1.015185 0.000113 H 3.350717 -2.146358 0.002541 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712087 -0.089706 -0.001081 1 C 6.0000 0 12.011 1.393940 2.253338 0.001483 2 C 6.0000 0 12.011 -1.254444 2.345919 0.002524 3 C 6.0000 0 12.011 -2.712066 0.089752 0.001622 4 C 6.0000 0 12.011 -1.393916 -2.253289 -0.000397 5 C 6.0000 0 12.011 1.254463 -2.345869 -0.002046 6 H 1.0000 0 1.008 2.482257 4.021792 0.002610 7 H 1.0000 0 1.008 -2.208158 4.188133 0.004349 8 H 1.0000 0 1.008 -2.482232 -4.021744 -0.001439 9 H 1.0000 0 1.008 2.208176 -4.188084 -0.004069 10 C 6.0000 0 12.011 -5.542648 0.081782 0.002040 11 C 6.0000 0 12.011 -7.062246 2.117665 -0.001699 12 H 1.0000 0 1.008 -6.399054 -1.813498 0.004009 13 H 1.0000 0 1.008 -9.124663 1.918289 -0.001925 14 H 1.0000 0 1.008 -6.332055 4.056004 -0.005010 15 C 6.0000 0 12.011 5.542669 -0.081785 -0.001878 16 C 6.0000 0 12.011 7.062202 -2.117718 0.001185 17 H 1.0000 0 1.008 6.399125 1.813469 -0.005293 18 H 1.0000 0 1.008 9.124626 -1.918421 0.000214 19 H 1.0000 0 1.008 6.331938 -4.056030 0.004802 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422628 0.000 0.000 C 2 1 0 1.402320 121.363 0.000 C 3 2 1 1.421405 120.863 0.000 C 4 3 2 1.422627 117.774 0.000 C 5 4 3 1.402318 121.363 0.000 H 2 1 3 1.098838 119.030 180.002 H 3 2 1 1.097749 119.373 180.005 H 5 4 3 1.098838 119.030 180.010 H 6 5 4 1.097750 119.373 180.015 C 4 3 2 1.497886 123.026 180.015 C 11 4 3 1.344361 126.577 0.140 H 11 4 3 1.100577 114.478 180.084 H 12 11 4 1.096472 121.216 179.971 H 12 11 4 1.096093 122.620 0.000 C 1 2 3 1.497885 119.201 180.005 C 16 1 2 1.344361 126.576 179.848 H 16 1 2 1.100577 114.478 359.850 H 17 16 1 1.096472 121.217 179.998 H 17 16 1 1.096093 122.620 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688378 0.000 0.000 C 2 1 0 2.650002 121.363 0.000 C 3 2 1 2.686066 120.863 0.000 C 4 3 2 2.688376 117.774 0.000 C 5 4 3 2.649997 121.363 0.000 H 2 1 3 2.076503 119.030 180.002 H 3 2 1 2.074446 119.373 180.005 H 5 4 3 2.076503 119.030 180.010 H 6 5 4 2.074446 119.373 180.015 C 4 3 2 2.830593 123.026 180.015 C 11 4 3 2.540475 126.577 0.140 H 11 4 3 2.079789 114.478 180.084 H 12 11 4 2.072031 121.216 179.971 H 12 11 4 2.071316 122.620 0.000 C 1 2 3 2.830593 119.201 180.005 C 16 1 2 2.540475 126.576 179.848 H 16 1 2 2.079788 114.478 359.850 H 17 16 1 2.072031 121.217 179.998 H 17 16 1 2.071316 122.620 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.003 sec) Total time needed ... 0.011 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22544 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22544 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.21 (73.68%) Average number of large shells per batch ... 20.59 (76.15%) Average number of large basis fcns per batch ... 34.41 (77.85%) Maximum spatial batch extension ... 18.96, 20.50, 25.60 au Average spatial batch extension ... 3.22, 3.91, 5.18 au Time for grid setup = 0.801 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0493792332 0.000000000000 0.00362620 0.00024281 0.0057508 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04950564 -0.0001264074 0.000733 0.000733 0.008461 0.000576 *** Restarting incremental Fock matrix formation *** 2 -382.04982772 -0.0003220775 0.000154 0.000859 0.001057 0.000067 3 -382.04982762 0.0000000962 0.000259 0.001741 0.002397 0.000113 4 -382.04982397 0.0000036471 0.000558 0.002087 0.002975 0.000116 5 -382.04982540 -0.0000014274 0.000439 0.004086 0.004873 0.000248 6 -382.04980432 0.0000210789 0.001261 0.004163 0.003951 0.000233 7 -382.04982599 -0.0000216658 0.000324 0.004712 0.005795 0.000275 8 -382.04980226 0.0000237309 0.001293 0.003417 0.004122 0.000209 9 -382.04982796 -0.0000256997 0.000235 0.002137 0.002392 0.000124 10 -382.04982349 0.0000044636 0.000528 0.002062 0.002644 0.000101 11 -382.04982845 -0.0000049576 0.000101 0.001011 0.001651 0.000071 12 -382.04982711 0.0000013434 0.000342 0.000858 0.000998 0.000052 13 -382.04982866 -0.0000015486 0.000027 0.000486 0.000471 0.000025 14 -382.04982848 0.0000001761 0.000096 0.000418 0.000425 0.000020 15 -382.04982867 -0.0000001902 0.000020 0.000180 0.000151 0.000009 16 -382.04982865 0.0000000246 0.000054 0.000123 0.000108 0.000007 17 -382.04982868 -0.0000000288 0.000006 0.000038 0.000061 0.000003 18 -382.04982867 0.0000000017 0.000011 0.000026 0.000043 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87147 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87147 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.08%) Average number of basis functions per batch ... 40.81 (68.02%) Average number of large shells per batch ... 18.31 (73.72%) Average number of large basis fcns per batch ... 30.91 (75.73%) Maximum spatial batch extension ... 19.11, 20.21, 23.14 au Average spatial batch extension ... 2.27, 2.43, 2.81 au Final grid set up in 3.6 sec Final integration ... done ( 1.7 sec) Change in XC energy ... -0.000963719 Integrated number of electrons ... 70.000125939 Previous integrated no of electrons ... 69.996884914 Total Energy : -382.05079239 Eh -10396.13059 eV Last Energy change ... -2.0714e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2837e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 42 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050792394 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000004018 0.000027573 -0.000186411 2 C : -0.000045433 -0.000056480 0.000180629 3 C : 0.000018960 -0.000024963 0.000229119 4 C : 0.000003950 -0.000024305 0.000133645 5 C : 0.000046798 0.000056925 0.000039242 6 C : -0.000020106 0.000025968 -0.000356151 7 H : 0.000005714 -0.000001293 0.000066201 8 H : -0.000006886 -0.000007490 0.000104882 9 H : -0.000005692 0.000001253 -0.000063961 10 H : 0.000007196 0.000007256 -0.000115507 11 C : 0.000032926 -0.000009667 0.000936398 12 C : -0.000044057 0.000024369 -0.000782700 13 H : -0.000047320 0.000023309 0.000109827 14 H : 0.000004964 -0.000038414 -0.000008717 15 H : 0.000041323 -0.000023734 -0.000192350 16 C : -0.000028542 0.000013227 -0.000698932 17 C : 0.000040581 -0.000026942 0.000657106 18 H : 0.000050140 -0.000025387 -0.000200219 19 H : -0.000004475 0.000033628 -0.000063688 20 H : -0.000046001 0.000025140 0.000211588 Norm of the cartesian gradient ... 0.001697594 RMS gradient ... 0.000219158 MAX gradient ... 0.000936398 ------- TIMINGS ------- Total SCF gradient time ... 14.319 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.374 sec ( 65.5%) XC gradient .... 3.919 sec ( 27.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050792394 Eh Current gradient norm .... 0.001697594 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.984969710 Lowest eigenvalues of augmented Hessian: -0.000312627 0.009317250 0.018055957 0.021249504 0.022096180 Length of the computed step .... 0.175362911 The final length of the internal step .... 0.175362911 Converting the step to cartesian space: Initial RMS(Int)= 0.0184848739 Transforming coordinates: Iter 0: RMS(Cart)= 0.0442705549 RMS(Int)= 2.8019598494 Iter 1: RMS(Cart)= 0.0009565526 RMS(Int)= 0.0005245708 Iter 2: RMS(Cart)= 0.0000351118 RMS(Int)= 0.0000152895 Iter 3: RMS(Cart)= 0.0000016208 RMS(Int)= 0.0000008637 Iter 4: RMS(Cart)= 0.0000000596 RMS(Int)= 0.0000000281 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00124851 0.00000500 NO RMS gradient 0.00020253 0.00010000 NO MAX gradient 0.00090133 0.00030000 NO RMS step 0.01848487 0.00200000 NO MAX step 0.06964780 0.00400000 NO .................................................... Max(Bonds) 0.0015 Max(Angles) 0.56 Max(Dihed) 3.99 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4226 -0.000044 0.0015 1.4241 2. B(C 2,C 1) 1.4023 -0.000017 -0.0003 1.4021 3. B(C 3,C 2) 1.4214 -0.000025 0.0004 1.4218 4. B(C 4,C 3) 1.4226 -0.000050 0.0015 1.4241 5. B(C 5,C 0) 1.4214 -0.000032 0.0004 1.4219 6. B(C 5,C 4) 1.4023 -0.000030 -0.0002 1.4021 7. B(H 6,C 1) 1.0988 0.000002 -0.0000 1.0988 8. B(H 7,C 2) 1.0977 -0.000003 0.0004 1.0982 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0977 -0.000003 0.0004 1.0982 11. B(C 10,C 3) 1.4979 0.000010 -0.0004 1.4975 12. B(C 11,C 10) 1.3444 -0.000025 -0.0001 1.3442 13. B(H 12,C 10) 1.1006 -0.000003 0.0002 1.1007 14. B(H 13,C 11) 1.0965 -0.000002 -0.0001 1.0964 15. B(H 14,C 11) 1.0961 -0.000005 0.0006 1.0967 16. B(C 15,C 0) 1.4979 0.000009 -0.0004 1.4975 17. B(C 16,C 15) 1.3444 -0.000026 -0.0001 1.3442 18. B(H 17,C 15) 1.1006 -0.000004 0.0002 1.1007 19. B(H 18,C 16) 1.0965 -0.000002 -0.0001 1.0964 20. B(H 19,C 16) 1.0961 -0.000004 0.0006 1.0967 21. A(C 5,C 0,C 15) 123.03 -0.000054 0.40 123.43 22. A(C 1,C 0,C 15) 119.20 0.000081 -0.29 118.91 23. A(C 1,C 0,C 5) 117.77 -0.000027 -0.11 117.66 24. A(C 2,C 1,H 6) 119.61 0.000003 -0.09 119.52 25. A(C 0,C 1,C 2) 121.36 0.000009 0.11 121.47 26. A(C 0,C 1,H 6) 119.03 -0.000012 -0.01 119.02 27. A(C 3,C 2,H 7) 119.76 -0.000015 0.06 119.83 28. A(C 1,C 2,H 7) 119.37 0.000001 -0.07 119.31 29. A(C 1,C 2,C 3) 120.86 0.000014 0.00 120.87 30. A(C 2,C 3,C 4) 117.77 -0.000027 -0.11 117.66 31. A(C 4,C 3,C 10) 119.20 0.000049 -0.29 118.91 32. A(C 2,C 3,C 10) 123.03 -0.000022 0.40 123.43 33. A(C 5,C 4,H 8) 119.61 0.000001 -0.09 119.52 34. A(C 3,C 4,H 8) 119.03 -0.000014 -0.01 119.02 35. A(C 3,C 4,C 5) 121.36 0.000013 0.11 121.47 36. A(C 4,C 5,H 9) 119.37 -0.000001 -0.07 119.31 37. A(C 0,C 5,H 9) 119.76 -0.000017 0.06 119.83 38. A(C 0,C 5,C 4) 120.86 0.000018 0.00 120.87 39. A(C 11,C 10,H 12) 118.95 -0.000040 0.38 119.33 40. A(C 3,C 10,H 12) 114.48 0.000073 -0.56 113.92 41. A(C 3,C 10,C 11) 126.58 -0.000034 0.17 126.75 42. A(H 13,C 11,H 14) 116.16 0.000057 -0.36 115.80 43. A(C 10,C 11,H 14) 122.62 -0.000041 -0.08 122.54 44. A(C 10,C 11,H 13) 121.22 -0.000016 0.44 121.66 45. A(C 16,C 15,H 17) 118.95 -0.000027 0.38 119.33 46. A(C 0,C 15,H 17) 114.48 0.000092 -0.56 113.92 47. A(C 0,C 15,C 16) 126.58 -0.000065 0.18 126.75 48. A(H 18,C 16,H 19) 116.16 0.000057 -0.36 115.80 49. A(C 15,C 16,H 19) 122.62 -0.000051 -0.08 122.54 50. A(C 15,C 16,H 18) 121.22 -0.000006 0.44 121.66 51. D(H 6,C 1,C 0,C 5) 179.99 -0.000106 0.25 180.24 52. D(C 2,C 1,C 0,C 15) -179.99 0.000083 -0.28 -180.28 53. D(H 6,C 1,C 0,C 15) 0.01 0.000014 -0.10 -0.09 54. D(C 2,C 1,C 0,C 5) -0.01 -0.000038 0.07 0.06 55. D(H 7,C 2,C 1,H 6) 0.00 0.000061 -0.15 -0.15 56. D(C 3,C 2,C 1,H 6) -179.99 0.000090 -0.23 -180.21 57. D(C 3,C 2,C 1,C 0) 0.01 0.000021 -0.05 -0.03 58. D(H 7,C 2,C 1,C 0) -179.99 -0.000008 0.03 -179.96 59. D(C 10,C 3,C 2,H 7) 0.02 0.000269 -0.61 -0.59 60. D(C 10,C 3,C 2,C 1) -179.98 0.000240 -0.54 -180.52 61. D(C 4,C 3,C 2,H 7) -179.99 0.000072 -0.13 -180.12 62. D(C 4,C 3,C 2,C 1) -0.00 0.000043 -0.05 -0.05 63. D(H 8,C 4,C 3,C 2) -179.99 0.000112 -0.27 -180.26 64. D(C 5,C 4,C 3,C 10) 179.97 -0.000282 0.61 180.58 65. D(C 5,C 4,C 3,C 2) -0.01 -0.000092 0.12 0.11 66. D(H 8,C 4,C 3,C 10) -0.01 -0.000077 0.22 0.21 67. D(H 9,C 5,C 4,H 8) -0.01 -0.000075 0.17 0.16 68. D(C 0,C 5,C 4,H 8) 179.99 -0.000128 0.30 180.29 69. D(C 0,C 5,C 4,C 3) 0.02 0.000077 -0.10 -0.08 70. D(H 9,C 5,C 0,C 15) -0.02 -0.000189 0.48 0.46 71. D(H 9,C 5,C 0,C 1) 180.00 -0.000064 0.12 180.12 72. D(H 9,C 5,C 4,C 3) -179.98 0.000130 -0.22 -180.21 73. D(C 4,C 5,C 0,C 15) 179.98 -0.000136 0.35 180.33 74. D(C 4,C 5,C 0,C 1) -0.00 -0.000011 -0.00 -0.01 75. D(H 12,C 10,C 3,C 4) 0.10 0.000461 -3.18 -3.08 76. D(H 12,C 10,C 3,C 2) -179.92 0.000261 -2.70 -182.61 77. D(C 11,C 10,C 3,C 4) -179.84 0.000901 -3.99 -183.83 78. D(C 11,C 10,C 3,C 2) 0.14 0.000701 -3.50 -3.36 79. D(H 14,C 11,C 10,C 3) -0.02 -0.000095 0.28 0.26 80. D(H 13,C 11,C 10,H 12) 0.03 0.000220 -0.43 -0.40 81. D(H 13,C 11,C 10,C 3) 179.97 -0.000238 0.45 180.42 82. D(H 14,C 11,C 10,H 12) -179.96 0.000362 -0.59 -180.56 83. D(H 17,C 15,C 0,C 5) 179.87 -0.000340 3.04 182.90 84. D(H 17,C 15,C 0,C 1) -0.15 -0.000467 3.39 3.24 85. D(C 16,C 15,C 0,C 5) -0.13 -0.000624 3.63 3.50 86. D(C 16,C 15,C 0,C 1) 179.85 -0.000751 3.99 183.84 87. D(H 19,C 16,C 15,H 17) 179.99 -0.000298 0.52 180.51 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000003 -0.12 -0.13 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000202 0.39 0.38 90. D(H 18,C 16,C 15,C 0) 180.00 0.000093 -0.25 179.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.436344 -0.053668 0.015883 C 0.741540 1.189059 -0.015391 C -0.659340 1.244163 -0.032518 C -1.436442 0.053531 -0.019772 C -0.741619 -1.189236 0.009645 C 0.659254 -1.244319 0.027938 H 1.320247 2.123044 -0.029238 H -1.158579 2.222006 -0.057133 H -1.320334 -2.123206 0.024202 H 1.158477 -2.222133 0.053961 C -2.933925 0.045775 -0.025270 C -3.743893 1.117590 0.020782 H -3.374900 -0.962206 -0.059278 H -4.835436 1.014473 0.019021 H -3.361561 2.144526 0.064792 C 2.933796 -0.045741 0.026857 C 3.744115 -1.117388 -0.016878 H 3.374483 0.962183 0.065906 H 4.835618 -1.014176 -0.008492 H 3.362153 -2.144276 -0.065017 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.714297 -0.101418 0.030015 1 C 6.0000 0 12.011 1.401307 2.246996 -0.029086 2 C 6.0000 0 12.011 -1.245971 2.351127 -0.061450 3 C 6.0000 0 12.011 -2.714482 0.101159 -0.037364 4 C 6.0000 0 12.011 -1.401457 -2.247331 0.018226 5 C 6.0000 0 12.011 1.245810 -2.351421 0.052795 6 H 1.0000 0 1.008 2.494905 4.011972 -0.055251 7 H 1.0000 0 1.008 -2.189397 4.198982 -0.107965 8 H 1.0000 0 1.008 -2.495069 -4.012277 0.045734 9 H 1.0000 0 1.008 2.189203 -4.199223 0.101972 10 C 6.0000 0 12.011 -5.544315 0.086502 -0.047754 11 C 6.0000 0 12.011 -7.074932 2.111939 0.039273 12 H 1.0000 0 1.008 -6.377636 -1.818306 -0.112019 13 H 1.0000 0 1.008 -9.137649 1.917075 0.035945 14 H 1.0000 0 1.008 -6.352430 4.052566 0.122439 15 C 6.0000 0 12.011 5.544072 -0.086438 0.050753 16 C 6.0000 0 12.011 7.075352 -2.111558 -0.031895 17 H 1.0000 0 1.008 6.376849 1.818263 0.124544 18 H 1.0000 0 1.008 9.137994 -1.916516 -0.016047 19 H 1.0000 0 1.008 6.353548 -4.052094 -0.122864 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.424115 0.000 0.000 C 2 1 0 1.402067 121.469 0.000 C 3 2 1 1.421849 120.868 359.970 C 4 3 2 1.424119 117.663 359.945 C 5 4 3 1.402075 121.469 0.112 H 2 1 3 1.098828 119.016 180.178 H 3 2 1 1.098190 119.307 180.033 H 5 4 3 1.098827 119.016 179.748 H 6 5 4 1.098190 119.307 179.793 C 4 3 2 1.497513 123.424 179.469 C 11 4 3 1.344231 126.747 356.638 H 11 4 3 1.100745 113.920 177.402 H 12 11 4 1.096404 121.657 180.410 H 12 11 4 1.096682 122.544 0.253 C 1 2 3 1.497514 118.908 179.734 C 16 1 2 1.344231 126.750 183.847 H 16 1 2 1.100746 113.919 3.243 H 17 16 1 1.096404 121.656 179.748 H 17 16 1 1.096682 122.545 359.878 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.691187 0.000 0.000 C 2 1 0 2.649523 121.469 0.000 C 3 2 1 2.686905 120.868 359.970 C 4 3 2 2.691195 117.663 359.945 C 5 4 3 2.649537 121.469 0.112 H 2 1 3 2.076483 119.016 180.178 H 3 2 1 2.075279 119.307 180.033 H 5 4 3 2.076483 119.016 179.748 H 6 5 4 2.075279 119.307 179.793 C 4 3 2 2.829890 123.424 179.469 C 11 4 3 2.540228 126.747 356.638 H 11 4 3 2.080107 113.920 177.402 H 12 11 4 2.071904 121.657 180.410 H 12 11 4 2.072429 122.544 0.253 C 1 2 3 2.829891 118.908 179.734 C 16 1 2 2.540228 126.750 183.847 H 16 1 2 2.080108 113.919 3.243 H 17 16 1 2.071904 121.656 179.748 H 17 16 1 2.072428 122.545 359.878 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.818e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22552 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22552 Total number of batches ... 364 Average number of points per batch ... 61 Average number of grid points per atom ... 1128 Average number of shells per batch ... 27.15 (67.86%) Average number of basis functions per batch ... 44.37 (73.95%) Average number of large shells per batch ... 20.59 (75.86%) Average number of large basis fcns per batch ... 34.44 (77.61%) Maximum spatial batch extension ... 18.71, 21.81, 22.80 au Average spatial batch extension ... 3.25, 3.93, 5.25 au Time for grid setup = 0.731 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0471730173 0.000000000000 0.00862635 0.00048213 0.0153417 0.7000 1 -382.0457049377 0.001468079659 0.00603816 0.00033775 0.0186690 0.7000 ***Turning on DIIS*** 2 -382.0446945763 0.001010361401 0.01408886 0.00078876 0.0209982 0.0000 3 -382.0423925848 0.002301991438 0.00019446 0.00001395 0.0264849 0.0000 4 -382.0423922338 0.000000351021 0.00007281 0.00000403 0.0264856 0.0000 5 -382.0423921232 0.000000110613 0.00008472 0.00000399 0.0264855 0.0000 6 -382.0423920277 0.000000095451 0.00009596 0.00000445 0.0264853 0.0000 7 -382.0423919068 0.000000120960 0.00039353 0.00003277 0.0264850 0.0000 8 -382.0423926763 -0.000000769559 0.00005950 0.00000292 0.0264842 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87146 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87146 Total number of batches ... 1374 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.80 (62.00%) Average number of basis functions per batch ... 40.77 (67.94%) Average number of large shells per batch ... 18.28 (73.71%) Average number of large basis fcns per batch ... 30.84 (75.64%) Maximum spatial batch extension ... 17.84, 19.85, 23.12 au Average spatial batch extension ... 2.29, 2.46, 2.79 au Final grid set up in 3.4 sec Final integration ... done ( 2.4 sec) Change in XC energy ... -0.000972186 Integrated number of electrons ... 70.000123359 Previous integrated no of electrons ... 69.996754262 Total Energy : -382.04336486 Eh -10395.92848 eV Last Energy change ... 1.9622e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.9007e-08 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.043364862 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001150207 -0.000779799 0.003811342 2 C : -0.000489383 0.000721201 -0.002380635 3 C : 0.000864375 -0.000056947 -0.007283769 4 C : -0.001144777 0.000780733 -0.004119328 5 C : 0.000503713 -0.000749521 0.001238098 6 C : -0.000864182 0.000042565 0.007376056 7 H : -0.000067433 0.000012025 -0.001559709 8 H : 0.000117638 0.000234309 -0.002667335 9 H : 0.000067477 -0.000009040 0.001660022 10 H : -0.000125501 -0.000224256 0.002831569 11 C : -0.000323625 0.000647352 -0.020622980 12 C : -0.000403835 -0.001310919 0.018358276 13 H : 0.000856714 -0.000329038 -0.003699065 14 H : -0.000038096 0.000872272 -0.000317303 15 H : -0.000187376 0.000131975 0.004860335 16 C : 0.000264455 -0.000592981 0.020026408 17 C : 0.000447683 0.001275507 -0.017520819 18 H : -0.000897228 0.000295861 0.004273927 19 H : 0.000030641 -0.000863085 0.001073316 20 H : 0.000238615 -0.000098248 -0.005338451 Norm of the cartesian gradient ... 0.041680396 RMS gradient ... 0.005380916 MAX gradient ... 0.020622980 ------- TIMINGS ------- Total SCF gradient time ... 14.590 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.378 sec ( 64.3%) XC gradient .... 4.182 sec ( 28.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.043364862 Eh Current gradient norm .... 0.041680396 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.987405515 Lowest eigenvalues of augmented Hessian: -0.007282030 0.017991369 0.019867481 0.022075091 0.024080139 Length of the computed step .... 0.160227811 The final length of the internal step .... 0.160227811 Converting the step to cartesian space: Initial RMS(Int)= 0.0168894943 Transforming coordinates: Iter 0: RMS(Cart)= 0.0409452887 RMS(Int)= 2.6463454239 Iter 1: RMS(Cart)= 0.0008198351 RMS(Int)= 0.0004422852 Iter 2: RMS(Cart)= 0.0000274762 RMS(Int)= 0.0000119359 Iter 3: RMS(Cart)= 0.0000011961 RMS(Int)= 0.0000006267 Iter 4: RMS(Cart)= 0.0000000407 RMS(Int)= 0.0000000195 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00742753 0.00000500 NO RMS gradient 0.00498972 0.00010000 NO MAX gradient 0.02110722 0.00030000 NO RMS step 0.01688949 0.00200000 NO MAX step 0.06614210 0.00400000 NO .................................................... Max(Bonds) 0.0014 Max(Angles) 0.50 Max(Dihed) 3.79 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4241 0.001141 -0.0014 1.4227 2. B(C 2,C 1) 1.4021 -0.000113 0.0003 1.4023 3. B(C 3,C 2) 1.4218 0.000509 -0.0004 1.4214 4. B(C 4,C 3) 1.4241 0.001171 -0.0014 1.4227 5. B(C 5,C 0) 1.4219 0.000561 -0.0004 1.4214 6. B(C 5,C 4) 1.4021 -0.000038 0.0003 1.4023 7. B(H 6,C 1) 1.0988 -0.000004 0.0000 1.0988 8. B(H 7,C 2) 1.0982 0.000214 -0.0004 1.0978 9. B(H 8,C 4) 1.0988 0.000000 0.0000 1.0988 10. B(H 9,C 5) 1.0982 0.000212 -0.0004 1.0978 11. B(C 10,C 3) 1.4975 0.000098 0.0003 1.4978 12. B(C 11,C 10) 1.3442 0.000926 0.0001 1.3443 13. B(H 12,C 10) 1.1007 0.000078 -0.0002 1.1006 14. B(H 13,C 11) 1.0964 -0.000047 0.0001 1.0965 15. B(H 14,C 11) 1.0967 0.000259 -0.0006 1.0961 16. B(C 15,C 0) 1.4975 0.000101 0.0003 1.4978 17. B(C 16,C 15) 1.3442 0.000893 0.0001 1.3443 18. B(H 17,C 15) 1.1007 0.000068 -0.0002 1.1006 19. B(H 18,C 16) 1.0964 -0.000044 0.0001 1.0965 20. B(H 19,C 16) 1.0967 0.000245 -0.0006 1.0961 21. A(C 5,C 0,C 15) 123.43 0.001476 -0.37 123.05 22. A(C 1,C 0,C 15) 118.91 -0.001120 0.27 119.17 23. A(C 1,C 0,C 5) 117.66 -0.000374 0.11 117.77 24. A(C 2,C 1,H 6) 119.52 -0.000324 0.09 119.60 25. A(C 0,C 1,C 2) 121.47 0.000385 -0.10 121.37 26. A(C 0,C 1,H 6) 119.02 -0.000069 0.02 119.03 27. A(C 3,C 2,H 7) 119.83 0.000178 -0.05 119.77 28. A(C 1,C 2,H 7) 119.31 -0.000183 0.06 119.37 29. A(C 1,C 2,C 3) 120.87 0.000005 -0.01 120.86 30. A(C 2,C 3,C 4) 117.66 -0.000356 0.11 117.77 31. A(C 4,C 3,C 10) 118.91 -0.001063 0.27 119.18 32. A(C 2,C 3,C 10) 123.42 0.001388 -0.37 123.05 33. A(C 5,C 4,H 8) 119.51 -0.000318 0.09 119.60 34. A(C 3,C 4,H 8) 119.02 -0.000051 0.02 119.03 35. A(C 3,C 4,C 5) 121.47 0.000347 -0.10 121.37 36. A(C 4,C 5,H 9) 119.31 -0.000177 0.06 119.37 37. A(C 0,C 5,H 9) 119.83 0.000182 -0.05 119.77 38. A(C 0,C 5,C 4) 120.87 -0.000008 -0.01 120.86 39. A(C 11,C 10,H 12) 119.33 0.000954 -0.35 118.98 40. A(C 3,C 10,H 12) 113.92 -0.000832 0.50 114.42 41. A(C 3,C 10,C 11) 126.75 -0.000227 -0.15 126.60 42. A(H 13,C 11,H 14) 115.80 -0.000802 0.33 116.13 43. A(C 10,C 11,H 14) 122.54 -0.000208 0.08 122.62 44. A(C 10,C 11,H 13) 121.66 0.001003 -0.40 121.25 45. A(C 16,C 15,H 17) 119.33 0.000907 -0.35 118.98 46. A(C 0,C 15,H 17) 113.92 -0.000971 0.50 114.42 47. A(C 0,C 15,C 16) 126.75 -0.000009 -0.15 126.60 48. A(H 18,C 16,H 19) 115.80 -0.000783 0.33 116.13 49. A(C 15,C 16,H 19) 122.54 -0.000140 0.08 122.62 50. A(C 15,C 16,H 18) 121.66 0.000918 -0.40 121.25 51. D(H 6,C 1,C 0,C 5) -179.76 0.002675 -0.31 -180.07 52. D(C 2,C 1,C 0,C 15) 179.73 -0.003591 0.44 180.18 53. D(H 6,C 1,C 0,C 15) -0.09 -0.000767 0.14 0.05 54. D(C 2,C 1,C 0,C 5) 0.06 -0.000149 0.00 0.06 55. D(H 7,C 2,C 1,H 6) -0.15 -0.001690 0.20 0.05 56. D(C 3,C 2,C 1,H 6) 179.79 -0.002291 0.27 180.06 57. D(C 3,C 2,C 1,C 0) -0.03 0.000547 -0.04 -0.07 58. D(H 7,C 2,C 1,C 0) -179.97 0.001148 -0.11 -180.08 59. D(C 10,C 3,C 2,H 7) -0.59 -0.006179 0.72 0.12 60. D(C 10,C 3,C 2,C 1) 179.47 -0.005574 0.64 180.11 61. D(C 4,C 3,C 2,H 7) 179.88 -0.001645 0.15 180.04 62. D(C 4,C 3,C 2,C 1) -0.06 -0.001041 0.08 0.02 63. D(H 8,C 4,C 3,C 2) 179.75 -0.002762 0.32 180.07 64. D(C 5,C 4,C 3,C 10) -179.43 0.005501 -0.62 -180.06 65. D(C 5,C 4,C 3,C 2) 0.11 0.001191 -0.08 0.03 66. D(H 8,C 4,C 3,C 10) 0.20 0.001548 -0.22 -0.02 67. D(H 9,C 5,C 4,H 8) 0.16 0.001718 -0.19 -0.04 68. D(C 0,C 5,C 4,H 8) -179.72 0.003135 -0.36 -180.08 69. D(C 0,C 5,C 4,C 3) -0.08 -0.000836 0.05 -0.03 70. D(H 9,C 5,C 0,C 15) 0.46 0.005334 -0.63 -0.17 71. D(H 9,C 5,C 0,C 1) -179.88 0.001714 -0.17 -180.05 72. D(H 9,C 5,C 4,C 3) 179.79 -0.002253 0.21 180.01 73. D(C 4,C 5,C 0,C 15) -179.66 0.003910 -0.46 -180.13 74. D(C 4,C 5,C 0,C 1) -0.00 0.000290 -0.01 -0.01 75. D(H 12,C 10,C 3,C 4) -3.08 -0.011731 2.86 -0.22 76. D(H 12,C 10,C 3,C 2) 177.40 -0.007148 2.30 179.70 77. D(C 11,C 10,C 3,C 4) 176.16 -0.021107 3.79 179.95 78. D(C 11,C 10,C 3,C 2) -3.36 -0.016524 3.22 -0.14 79. D(H 14,C 11,C 10,C 3) 0.25 0.001549 -0.26 -0.01 80. D(H 13,C 11,C 10,H 12) -0.39 -0.005204 0.51 0.12 81. D(H 13,C 11,C 10,C 3) -179.59 0.004640 -0.47 -180.06 82. D(H 14,C 11,C 10,H 12) 179.45 -0.008295 0.72 180.17 83. D(H 17,C 15,C 0,C 5) -177.10 0.008130 -2.45 -179.55 84. D(H 17,C 15,C 0,C 1) 3.24 0.011790 -2.91 0.33 85. D(C 16,C 15,C 0,C 5) 3.50 0.016419 -3.29 0.21 86. D(C 16,C 15,C 0,C 1) -176.15 0.020079 -3.75 -179.91 87. D(H 19,C 16,C 15,H 17) -179.49 0.008143 -0.71 -180.20 88. D(H 19,C 16,C 15,C 0) -0.12 -0.000559 0.18 0.06 89. D(H 18,C 16,C 15,H 17) 0.38 0.005299 -0.51 -0.13 90. D(H 18,C 16,C 15,C 0) 179.75 -0.003402 0.38 180.13 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435190 -0.048014 -0.001903 C 0.737955 1.192139 -0.003132 C -0.663494 1.241622 -0.001057 C -1.435221 0.047939 0.000896 C -0.737988 -1.192219 0.001181 C 0.663467 -1.241702 0.000168 H 1.314098 2.127819 -0.003618 H -1.167771 2.216713 -0.000759 H -1.314133 -2.127898 0.001539 H 1.167746 -2.216792 0.000343 C -2.933063 0.043534 0.000744 C -3.737666 1.120473 0.001439 H -3.385148 -0.959910 -0.002928 H -4.829073 1.015166 0.000329 H -3.351737 2.146411 0.002279 C 2.933031 -0.043518 -0.000250 C 3.737735 -1.120384 -0.000627 H 3.385032 0.959954 0.005753 H 4.829126 -1.014972 0.002798 H 3.351914 -2.146361 -0.003196 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712116 -0.090733 -0.003595 1 C 6.0000 0 12.011 1.394533 2.252817 -0.005918 2 C 6.0000 0 12.011 -1.253822 2.346325 -0.001998 3 C 6.0000 0 12.011 -2.712175 0.090591 0.001693 4 C 6.0000 0 12.011 -1.394595 -2.252968 0.002232 5 C 6.0000 0 12.011 1.253771 -2.346476 0.000317 6 H 1.0000 0 1.008 2.483286 4.020995 -0.006836 7 H 1.0000 0 1.008 -2.206767 4.188981 -0.001434 8 H 1.0000 0 1.008 -2.483352 -4.021144 0.002909 9 H 1.0000 0 1.008 2.206720 -4.189130 0.000649 10 C 6.0000 0 12.011 -5.542687 0.082267 0.001405 11 C 6.0000 0 12.011 -7.063165 2.117387 0.002719 12 H 1.0000 0 1.008 -6.397003 -1.813966 -0.005534 13 H 1.0000 0 1.008 -9.125625 1.918386 0.000621 14 H 1.0000 0 1.008 -6.333865 4.056129 0.004306 15 C 6.0000 0 12.011 5.542626 -0.082238 -0.000472 16 C 6.0000 0 12.011 7.063295 -2.117219 -0.001185 17 H 1.0000 0 1.008 6.396783 1.814049 0.010872 18 H 1.0000 0 1.008 9.125726 -1.918020 0.005288 19 H 1.0000 0 1.008 6.334200 -4.056035 -0.006040 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422715 0.000 0.000 C 2 1 0 1.402324 121.367 0.000 C 3 2 1 1.421424 120.861 359.931 C 4 3 2 1.422718 117.772 0.023 C 5 4 3 1.402329 121.367 0.027 H 2 1 3 1.098835 119.032 179.872 H 3 2 1 1.097770 119.368 179.920 H 5 4 3 1.098834 119.032 180.068 H 6 5 4 1.097770 119.368 180.005 C 4 3 2 1.497849 123.052 180.110 C 11 4 3 1.344315 126.596 359.861 H 11 4 3 1.100587 114.422 179.695 H 12 11 4 1.096476 121.253 179.943 H 12 11 4 1.096126 122.621 0.000 C 1 2 3 1.497849 119.173 180.174 C 16 1 2 1.344317 126.597 180.088 H 16 1 2 1.100589 114.420 0.336 H 17 16 1 1.096475 121.252 180.128 H 17 16 1 1.096127 122.622 0.058 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688541 0.000 0.000 C 2 1 0 2.650008 121.367 0.000 C 3 2 1 2.686102 120.861 359.931 C 4 3 2 2.688547 117.772 0.023 C 5 4 3 2.650017 121.367 0.027 H 2 1 3 2.076497 119.032 179.872 H 3 2 1 2.074485 119.368 179.920 H 5 4 3 2.076496 119.032 180.068 H 6 5 4 2.074484 119.368 180.005 C 4 3 2 2.830524 123.052 180.110 C 11 4 3 2.540388 126.596 359.861 H 11 4 3 2.079809 114.422 179.695 H 12 11 4 2.072039 121.253 179.943 H 12 11 4 2.071377 122.621 0.000 C 1 2 3 2.830524 119.173 180.174 C 16 1 2 2.540391 126.597 180.088 H 16 1 2 2.079812 114.420 0.336 H 17 16 1 2.072038 121.252 180.128 H 17 16 1 2.071379 122.622 0.058 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22547 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22547 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.20 (73.67%) Average number of large shells per batch ... 20.57 (76.08%) Average number of large basis fcns per batch ... 34.36 (77.74%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.23 au Time for grid setup = 0.730 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0483379485 0.000000000000 0.00812087 0.00045294 0.0111688 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04875117 -0.0004132177 0.000686 0.000686 0.018949 0.001058 *** Restarting incremental Fock matrix formation *** 2 -382.04981459 -0.0010634270 0.000059 0.000573 0.000601 0.000035 3 -382.04981440 0.0000001945 0.000157 0.000746 0.000871 0.000044 4 -382.04981423 0.0000001649 0.000189 0.001338 0.001528 0.000065 5 -382.04981297 0.0000012673 0.000362 0.001124 0.001335 0.000076 6 -382.04981348 -0.0000005110 0.000267 0.002174 0.001932 0.000128 7 -382.04981056 0.0000029132 0.000418 0.001687 0.002204 0.000104 8 -382.04981377 -0.0000032072 0.000207 0.001371 0.001441 0.000099 9 -382.04981204 0.0000017311 0.000328 0.001699 0.001728 0.000081 10 -382.04981437 -0.0000023252 0.000120 0.001053 0.002322 0.000080 11 -382.04981303 0.0000013319 0.000240 0.000754 0.001476 0.000057 12 -382.04981470 -0.0000016702 0.000058 0.000389 0.000501 0.000025 13 -382.04981457 0.0000001299 0.000082 0.000365 0.000406 0.000020 14 -382.04981473 -0.0000001517 0.000034 0.000394 0.000386 0.000022 15 -382.04981461 0.0000001152 0.000090 0.000262 0.000270 0.000016 16 -382.04981475 -0.0000001387 0.000015 0.000099 0.000098 0.000006 17 -382.04981474 0.0000000121 0.000028 0.000055 0.000071 0.000004 18 -382.04981475 -0.0000000145 0.000005 0.000027 0.000043 0.000002 19 -382.04981475 0.0000000009 0.000007 0.000016 0.000027 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87144 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.10%) Average number of basis functions per batch ... 40.81 (68.02%) Average number of large shells per batch ... 18.29 (73.62%) Average number of large basis fcns per batch ... 30.87 (75.63%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000964683 Integrated number of electrons ... 70.000128332 Previous integrated no of electrons ... 69.996882199 Total Energy : -382.05077943 Eh -10396.13024 eV Last Energy change ... -1.2873e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5023e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 46 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050779435 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000072882 -0.000021881 -0.000630666 2 C : -0.000040115 0.000005980 -0.001103531 3 C : 0.000044460 -0.000018879 0.000093110 4 C : -0.000073788 0.000008486 0.000594590 5 C : 0.000037466 -0.000007852 0.000387271 6 C : -0.000040955 0.000016879 0.000317384 7 H : -0.000004590 0.000002235 -0.000041244 8 H : 0.000005576 0.000009140 0.000034876 9 H : 0.000004664 -0.000001896 0.000036639 10 H : -0.000006486 -0.000008364 0.000014543 11 C : -0.000022044 0.000082525 0.000053944 12 C : -0.000013826 -0.000102828 0.000371710 13 H : 0.000047016 -0.000023459 -0.000424743 14 H : -0.000003167 0.000050451 -0.000132778 15 H : 0.000006821 0.000001678 0.000091761 16 C : 0.000008891 -0.000084823 -0.000174710 17 C : 0.000026823 0.000109978 -0.000289815 18 H : -0.000056291 0.000026705 0.000692089 19 H : 0.000000417 -0.000038489 0.000398658 20 H : 0.000006218 -0.000005528 -0.000289133 Norm of the cartesian gradient ... 0.001866658 RMS gradient ... 0.000240985 MAX gradient ... 0.001103531 ------- TIMINGS ------- Total SCF gradient time ... 14.325 sec One electron gradient .... 0.159 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.361 sec ( 65.3%) XC gradient .... 3.944 sec ( 27.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050779435 Eh Current gradient norm .... 0.001866658 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996054803 Lowest eigenvalues of augmented Hessian: -0.000169979 0.018014479 0.019724034 0.022081676 0.023981746 Length of the computed step .... 0.089091722 The final length of the internal step .... 0.089091722 Converting the step to cartesian space: Initial RMS(Int)= 0.0093910920 Transforming coordinates: Iter 0: RMS(Cart)= 0.0181972579 RMS(Int)= 2.5593207575 Iter 1: RMS(Cart)= 0.0002937403 RMS(Int)= 0.0001870472 Iter 2: RMS(Cart)= 0.0000071864 RMS(Int)= 0.0000041364 Iter 3: RMS(Cart)= 0.0000002427 RMS(Int)= 0.0000001851 Iter 4: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000047 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00741457 0.00000500 NO RMS gradient 0.00021818 0.00010000 NO MAX gradient 0.00096912 0.00030000 NO RMS step 0.00939109 0.00200000 NO MAX step 0.04531511 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 2.60 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000015 -0.0001 1.4227 2. B(C 2,C 1) 1.4023 -0.000035 0.0000 1.4024 3. B(C 3,C 2) 1.4214 -0.000003 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000033 -0.0001 1.4226 5. B(C 5,C 0) 1.4214 0.000016 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000001 0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000006 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000004 -0.0000 1.0978 11. B(C 10,C 3) 1.4978 -0.000017 0.0001 1.4979 12. B(C 11,C 10) 1.3443 -0.000030 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000002 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000003 0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000007 -0.0000 1.0961 16. B(C 15,C 0) 1.4978 -0.000016 0.0000 1.4979 17. B(C 16,C 15) 1.3443 -0.000028 0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000003 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000003 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000006 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.05 0.000107 -0.03 123.02 22. A(C 1,C 0,C 15) 119.17 -0.000077 0.02 119.20 23. A(C 1,C 0,C 5) 117.77 -0.000031 0.01 117.78 24. A(C 2,C 1,H 6) 119.60 -0.000019 0.01 119.61 25. A(C 0,C 1,C 2) 121.37 0.000030 -0.01 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000011 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000004 -0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000018 0.01 119.37 29. A(C 1,C 2,C 3) 120.86 0.000014 -0.00 120.86 30. A(C 2,C 3,C 4) 117.77 -0.000032 0.01 117.78 31. A(C 4,C 3,C 10) 119.18 0.000016 0.01 119.18 32. A(C 2,C 3,C 10) 123.05 0.000016 -0.02 123.03 33. A(C 5,C 4,H 8) 119.60 -0.000013 0.01 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000006 0.00 119.03 35. A(C 3,C 4,C 5) 121.37 0.000019 -0.01 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000012 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000011 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000001 -0.00 120.86 39. A(C 11,C 10,H 12) 118.98 0.000051 -0.03 118.96 40. A(C 3,C 10,H 12) 114.42 -0.000057 0.03 114.46 41. A(C 3,C 10,C 11) 126.60 0.000005 -0.01 126.59 42. A(H 13,C 11,H 14) 116.13 -0.000033 0.02 116.15 43. A(C 10,C 11,H 14) 122.62 -0.000046 0.01 122.63 44. A(C 10,C 11,H 13) 121.25 0.000078 -0.03 121.22 45. A(C 16,C 15,H 17) 118.98 0.000016 -0.02 118.96 46. A(C 0,C 15,H 17) 114.42 -0.000113 0.04 114.46 47. A(C 0,C 15,C 16) 126.60 0.000095 -0.02 126.58 48. A(H 18,C 16,H 19) 116.13 -0.000033 0.02 116.15 49. A(C 15,C 16,H 19) 122.62 -0.000019 0.01 122.63 50. A(C 15,C 16,H 18) 121.25 0.000051 -0.03 121.22 51. D(H 6,C 1,C 0,C 5) 179.93 -0.000034 0.31 180.25 52. D(C 2,C 1,C 0,C 15) -179.83 0.000641 -1.81 -181.63 53. D(H 6,C 1,C 0,C 15) 0.05 0.000341 -1.00 -0.95 54. D(C 2,C 1,C 0,C 5) 0.06 0.000265 -0.50 -0.44 55. D(H 7,C 2,C 1,H 6) 0.05 0.000155 -0.47 -0.42 56. D(C 3,C 2,C 1,H 6) -179.94 0.000111 -0.43 -180.37 57. D(C 3,C 2,C 1,C 0) -0.07 -0.000190 0.38 0.31 58. D(H 7,C 2,C 1,C 0) 179.92 -0.000147 0.34 180.26 59. D(C 10,C 3,C 2,H 7) 0.12 0.000116 -0.68 -0.55 60. D(C 10,C 3,C 2,C 1) -179.89 0.000160 -0.71 -180.60 61. D(C 4,C 3,C 2,H 7) -179.97 -0.000040 0.01 -179.95 62. D(C 4,C 3,C 2,C 1) 0.02 0.000004 -0.02 0.00 63. D(H 8,C 4,C 3,C 2) -179.93 0.000022 -0.21 -180.15 64. D(C 5,C 4,C 3,C 10) 179.94 -0.000049 0.47 180.42 65. D(C 5,C 4,C 3,C 2) 0.03 0.000101 -0.22 -0.19 66. D(H 8,C 4,C 3,C 10) -0.02 -0.000128 0.48 0.46 67. D(H 9,C 5,C 4,H 8) -0.04 -0.000134 0.42 0.38 68. D(C 0,C 5,C 4,H 8) 179.93 0.000059 0.09 180.02 69. D(C 0,C 5,C 4,C 3) -0.03 -0.000021 0.10 0.06 70. D(H 9,C 5,C 0,C 15) -0.17 -0.000358 1.25 1.08 71. D(H 9,C 5,C 0,C 1) 179.95 0.000033 -0.06 179.89 72. D(H 9,C 5,C 4,C 3) -180.00 -0.000213 0.42 -179.58 73. D(C 4,C 5,C 0,C 15) 179.87 -0.000551 1.57 181.44 74. D(C 4,C 5,C 0,C 1) -0.01 -0.000160 0.26 0.25 75. D(H 12,C 10,C 3,C 4) -0.22 -0.000386 0.41 0.19 76. D(H 12,C 10,C 3,C 2) 179.69 -0.000545 1.10 180.80 77. D(C 11,C 10,C 3,C 4) 179.95 -0.000250 -0.29 179.65 78. D(C 11,C 10,C 3,C 2) -0.14 -0.000409 0.40 0.26 79. D(H 14,C 11,C 10,C 3) -0.00 -0.000140 0.37 0.37 80. D(H 13,C 11,C 10,H 12) 0.12 -0.000072 -0.21 -0.09 81. D(H 13,C 11,C 10,C 3) 179.94 -0.000214 0.56 180.50 82. D(H 14,C 11,C 10,H 12) -179.83 0.000002 -0.39 -180.22 83. D(H 17,C 15,C 0,C 5) -179.54 0.000969 -2.60 -182.14 84. D(H 17,C 15,C 0,C 1) 0.34 0.000573 -1.29 -0.95 85. D(C 16,C 15,C 0,C 5) 0.21 0.000539 -1.32 -1.12 86. D(C 16,C 15,C 0,C 1) -179.91 0.000143 -0.02 -179.93 87. D(H 19,C 16,C 15,H 17) 179.80 0.000017 0.49 180.29 88. D(H 19,C 16,C 15,C 0) 0.06 0.000465 -0.88 -0.82 89. D(H 18,C 16,C 15,H 17) -0.13 0.000154 0.23 0.10 90. D(H 18,C 16,C 15,C 0) -179.87 0.000602 -1.15 -181.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435188 -0.047504 0.020014 C 0.737800 1.192498 0.020828 C -0.663616 1.241635 0.005045 C -1.434938 0.047747 -0.005577 C -0.737608 -1.192249 0.000408 C 0.663818 -1.241375 0.012301 H 1.313798 2.128266 0.022804 H -1.168208 2.216537 0.001766 H -1.313578 -2.128020 -0.005217 H 1.168447 -2.216261 0.009509 C -2.932827 0.043348 -0.009165 C -3.737276 1.120461 -0.008020 H -3.385520 -0.959803 -0.003418 H -4.828633 1.014718 -0.002842 H -3.351396 2.146388 -0.009975 C 2.932957 -0.043299 0.000806 C 3.737018 -1.120690 -0.004349 H 3.385531 0.959504 -0.028148 H 4.828007 -1.015574 -0.035350 H 3.351035 -2.146326 0.018581 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712113 -0.089770 0.037821 1 C 6.0000 0 12.011 1.394239 2.253495 0.039359 2 C 6.0000 0 12.011 -1.254052 2.346351 0.009533 3 C 6.0000 0 12.011 -2.711639 0.090229 -0.010539 4 C 6.0000 0 12.011 -1.393877 -2.253025 0.000770 5 C 6.0000 0 12.011 1.254435 -2.345859 0.023245 6 H 1.0000 0 1.008 2.482719 4.021840 0.043093 7 H 1.0000 0 1.008 -2.207593 4.188649 0.003338 8 H 1.0000 0 1.008 -2.482302 -4.021375 -0.009860 9 H 1.0000 0 1.008 2.208045 -4.188127 0.017969 10 C 6.0000 0 12.011 -5.542240 0.081917 -0.017320 11 C 6.0000 0 12.011 -7.062429 2.117364 -0.015155 12 H 1.0000 0 1.008 -6.397705 -1.813766 -0.006460 13 H 1.0000 0 1.008 -9.124794 1.917539 -0.005371 14 H 1.0000 0 1.008 -6.333222 4.056086 -0.018850 15 C 6.0000 0 12.011 5.542486 -0.081824 0.001524 16 C 6.0000 0 12.011 7.061940 -2.117798 -0.008218 17 H 1.0000 0 1.008 6.397727 1.813199 -0.053193 18 H 1.0000 0 1.008 9.123611 -1.919156 -0.066802 19 H 1.0000 0 1.008 6.332538 -4.055968 0.035113 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422659 0.000 0.000 C 2 1 0 1.402365 121.359 0.000 C 3 2 1 1.421415 120.859 0.318 C 4 3 2 1.422637 117.780 0.000 C 5 4 3 1.402337 121.360 359.811 H 2 1 3 1.098835 119.032 180.676 H 3 2 1 1.097751 119.373 180.265 H 5 4 3 1.098836 119.034 179.858 H 6 5 4 1.097753 119.372 180.427 C 4 3 2 1.497900 123.033 179.390 C 11 4 3 1.344363 126.586 0.259 H 11 4 3 1.100581 114.455 180.813 H 12 11 4 1.096480 121.220 180.494 H 12 11 4 1.096100 122.633 0.360 C 1 2 3 1.497898 119.191 178.402 C 16 1 2 1.344362 126.573 180.101 H 16 1 2 1.100579 114.461 359.051 H 17 16 1 1.096480 121.224 178.990 H 17 16 1 1.096101 122.629 359.188 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688435 0.000 0.000 C 2 1 0 2.650086 121.359 0.000 C 3 2 1 2.686085 120.859 0.318 C 4 3 2 2.688394 117.780 0.000 C 5 4 3 2.650034 121.360 359.811 H 2 1 3 2.076498 119.032 180.676 H 3 2 1 2.074449 119.373 180.265 H 5 4 3 2.076498 119.034 179.858 H 6 5 4 2.074452 119.372 180.427 C 4 3 2 2.830620 123.033 179.390 C 11 4 3 2.540477 126.586 0.259 H 11 4 3 2.079796 114.455 180.813 H 12 11 4 2.072046 121.220 180.494 H 12 11 4 2.071328 122.633 0.360 C 1 2 3 2.830617 119.191 178.402 C 16 1 2 2.540477 126.573 180.101 H 16 1 2 2.079794 114.461 359.051 H 17 16 1 2.072047 121.224 178.990 H 17 16 1 2.071330 122.629 359.188 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.003 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22550 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22550 Total number of batches ... 363 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.19 (73.65%) Average number of large shells per batch ... 20.51 (75.89%) Average number of large basis fcns per batch ... 34.32 (77.66%) Maximum spatial batch extension ... 19.12, 20.50, 25.62 au Average spatial batch extension ... 3.23, 3.95, 5.34 au Time for grid setup = 0.730 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04945101 -382.0494510115 0.002014 0.002014 0.010770 0.000611 *** Restarting incremental Fock matrix formation *** 1 -382.04876722 0.0006837872 0.000007 0.000066 0.000091 0.000005 2 -382.04876722 0.0000000079 0.000024 0.000075 0.000098 0.000005 3 -382.04876722 -0.0000000040 0.000021 0.000254 0.000247 0.000012 4 -382.04876717 0.0000000463 0.000078 0.000197 0.000239 0.000012 5 -382.04876721 -0.0000000349 0.000027 0.000324 0.000391 0.000021 6 -382.04876710 0.0000001045 0.000059 0.000299 0.000421 0.000017 7 -382.04876722 -0.0000001157 0.000017 0.000125 0.000141 0.000011 8 -382.04876718 0.0000000419 0.000052 0.000096 0.000118 0.000008 9 -382.04876722 -0.0000000467 0.000010 0.000147 0.000227 0.000008 10 -382.04876721 0.0000000178 0.000027 0.000112 0.000177 0.000006 11 -382.04876723 -0.0000000197 0.000003 0.000026 0.000027 0.000002 12 -382.04876723 0.0000000008 0.000006 0.000022 0.000022 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87128 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87128 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4356 Average number of shells per batch ... 24.86 (62.14%) Average number of basis functions per batch ... 40.84 (68.06%) Average number of large shells per batch ... 18.33 (73.75%) Average number of large basis fcns per batch ... 30.91 (75.69%) Maximum spatial batch extension ... 16.99, 17.92, 23.20 au Average spatial batch extension ... 2.26, 2.43, 2.79 au Final grid set up in 3.4 sec Final integration ... done ( 1.8 sec) Change in XC energy ... -0.000958879 Integrated number of electrons ... 70.000128362 Previous integrated no of electrons ... 69.996893329 Total Energy : -382.04972611 Eh -10396.10157 eV Last Energy change ... -9.5918e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3573e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 30 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.049726106 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000054246 0.000020108 0.006487414 2 C : -0.000041223 -0.000010417 0.005684682 3 C : 0.000007801 -0.000003916 -0.001883141 4 C : 0.000027622 -0.000005703 -0.004851026 5 C : 0.000009823 0.000020028 -0.001547644 6 C : -0.000014106 0.000003542 0.001921151 7 H : -0.000002850 0.000003645 0.000145678 8 H : 0.000003357 -0.000001583 -0.000362883 9 H : 0.000007184 -0.000000958 -0.000633580 10 H : 0.000004009 0.000002768 -0.000345053 11 C : 0.000050340 -0.000002229 -0.001998095 12 C : -0.000026405 0.000015582 0.000281935 13 H : -0.000000613 -0.000009356 0.000703894 14 H : -0.000000196 -0.000032195 0.000596399 15 H : -0.000019445 0.000003843 -0.000215398 16 C : -0.000003292 0.000158169 0.001837058 17 C : 0.000075698 -0.000094337 -0.001553328 18 H : -0.000035921 -0.000090324 -0.003332447 19 H : -0.000108423 -0.000037429 -0.003554619 20 H : 0.000012927 0.000060223 0.002619150 Norm of the cartesian gradient ... 0.012234200 RMS gradient ... 0.001579428 MAX gradient ... 0.006487414 ------- TIMINGS ------- Total SCF gradient time ... 14.510 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.375 sec ( 64.6%) XC gradient .... 4.108 sec ( 28.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.049726106 Eh Current gradient norm .... 0.012234200 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997324253 Lowest eigenvalues of augmented Hessian: -0.001108849 0.017413916 0.021818846 0.023334213 0.023844932 Length of the computed step .... 0.073301094 The final length of the internal step .... 0.073301094 Converting the step to cartesian space: Initial RMS(Int)= 0.0077266138 Transforming coordinates: Iter 0: RMS(Cart)= 0.0197990077 RMS(Int)= 1.7487528566 Iter 1: RMS(Cart)= 0.0002860420 RMS(Int)= 0.0001761474 Iter 2: RMS(Cart)= 0.0000065971 RMS(Int)= 0.0000032138 Iter 3: RMS(Cart)= 0.0000002088 RMS(Int)= 0.0000001574 Iter 4: RMS(Cart)= 0.0000000058 RMS(Int)= 0.0000000033 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00105333 0.00000500 NO RMS gradient 0.00169210 0.00010000 NO MAX gradient 0.00662844 0.00030000 NO RMS step 0.00772661 0.00200000 NO MAX step 0.03623249 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 2.08 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000013 -0.0000 1.4227 2. B(C 2,C 1) 1.4024 0.000078 -0.0000 1.4024 3. B(C 3,C 2) 1.4214 0.000050 -0.0000 1.4214 4. B(C 4,C 3) 1.4226 -0.000029 0.0000 1.4226 5. B(C 5,C 0) 1.4214 -0.000045 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000049 0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000003 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000002 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000000 0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000000 0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000005 0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000023 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000012 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000006 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000001 0.0000 1.0961 16. B(C 15,C 0) 1.4979 -0.000005 0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000062 -0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000008 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000009 0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000005 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.02 -0.000378 0.01 123.03 22. A(C 1,C 0,C 15) 119.19 0.000213 -0.00 119.19 23. A(C 1,C 0,C 5) 117.78 0.000087 0.00 117.78 24. A(C 2,C 1,H 6) 119.60 0.000013 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000105 0.00 121.36 26. A(C 0,C 1,H 6) 119.03 0.000063 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 -0.000003 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000002 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 0.000005 -0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000009 0.00 117.78 31. A(C 4,C 3,C 10) 119.18 -0.000122 0.00 119.19 32. A(C 2,C 3,C 10) 123.03 0.000102 -0.00 123.03 33. A(C 5,C 4,H 8) 119.61 -0.000005 0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000003 0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000007 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000010 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000012 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000018 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000062 0.00 118.96 40. A(C 3,C 10,H 12) 114.46 -0.000071 0.00 114.46 41. A(C 3,C 10,C 11) 126.59 0.000123 -0.00 126.58 42. A(H 13,C 11,H 14) 116.15 0.000007 0.00 116.15 43. A(C 10,C 11,H 14) 122.63 0.000046 0.00 122.63 44. A(C 10,C 11,H 13) 121.22 -0.000055 -0.00 121.22 45. A(C 16,C 15,H 17) 118.96 0.000043 0.00 118.96 46. A(C 0,C 15,H 17) 114.46 0.000051 0.00 114.46 47. A(C 0,C 15,C 16) 126.57 -0.000162 0.00 126.58 48. A(H 18,C 16,H 19) 116.15 0.000048 -0.00 116.15 49. A(C 15,C 16,H 19) 122.63 -0.000068 0.00 122.63 50. A(C 15,C 16,H 18) 121.22 0.000017 -0.00 121.22 51. D(H 6,C 1,C 0,C 5) -179.77 0.000440 -0.18 -179.94 52. D(C 2,C 1,C 0,C 15) 178.40 -0.006606 1.66 180.06 53. D(H 6,C 1,C 0,C 15) -0.92 -0.003765 1.04 0.11 54. D(C 2,C 1,C 0,C 5) -0.44 -0.002401 0.45 0.00 55. D(H 7,C 2,C 1,H 6) -0.41 -0.001370 0.33 -0.09 56. D(C 3,C 2,C 1,H 6) 179.64 -0.002002 0.52 180.16 57. D(C 3,C 2,C 1,C 0) 0.32 0.000854 -0.11 0.21 58. D(H 7,C 2,C 1,C 0) -179.74 0.001487 -0.30 -180.04 59. D(C 10,C 3,C 2,H 7) -0.56 -0.000904 0.22 -0.33 60. D(C 10,C 3,C 2,C 1) 179.39 -0.000268 0.03 179.42 61. D(C 4,C 3,C 2,H 7) -179.94 0.000235 -0.05 -179.99 62. D(C 4,C 3,C 2,C 1) 0.00 0.000870 -0.24 -0.24 63. D(H 8,C 4,C 3,C 2) 179.86 -0.000153 0.00 179.86 64. D(C 5,C 4,C 3,C 10) -179.60 0.000086 -0.01 -179.61 65. D(C 5,C 4,C 3,C 2) -0.19 -0.001007 0.24 0.05 66. D(H 8,C 4,C 3,C 10) 0.45 0.000939 -0.25 0.20 67. D(H 9,C 5,C 4,H 8) 0.38 0.001407 -0.35 0.03 68. D(C 0,C 5,C 4,H 8) -179.99 -0.001441 0.34 -179.65 69. D(C 0,C 5,C 4,C 3) 0.06 -0.000583 0.10 0.16 70. D(H 9,C 5,C 0,C 15) 1.09 0.003769 -1.01 0.08 71. D(H 9,C 5,C 0,C 1) 179.88 -0.000601 0.24 180.13 72. D(H 9,C 5,C 4,C 3) -179.57 0.002265 -0.58 -180.16 73. D(C 4,C 5,C 0,C 15) -178.54 0.006628 -1.70 -180.24 74. D(C 4,C 5,C 0,C 1) 0.25 0.002258 -0.45 -0.19 75. D(H 12,C 10,C 3,C 4) 0.19 0.000082 0.14 0.33 76. D(H 12,C 10,C 3,C 2) -179.19 0.001235 -0.14 -179.33 77. D(C 11,C 10,C 3,C 4) 179.64 -0.001101 0.36 180.00 78. D(C 11,C 10,C 3,C 2) 0.26 0.000052 0.09 0.34 79. D(H 14,C 11,C 10,C 3) 0.36 0.000776 -0.13 0.23 80. D(H 13,C 11,C 10,H 12) -0.08 0.000058 0.03 -0.05 81. D(H 13,C 11,C 10,C 3) -179.51 0.001288 -0.19 -179.70 82. D(H 14,C 11,C 10,H 12) 179.78 -0.000454 0.09 179.87 83. D(H 17,C 15,C 0,C 5) 177.83 -0.006090 2.08 179.91 84. D(H 17,C 15,C 0,C 1) -0.95 -0.001660 0.81 -0.14 85. D(C 16,C 15,C 0,C 5) -1.12 -0.001714 1.17 0.05 86. D(C 16,C 15,C 0,C 1) -179.90 0.002716 -0.10 -180.00 87. D(H 19,C 16,C 15,H 17) -179.72 0.000018 -0.14 -179.86 88. D(H 19,C 16,C 15,C 0) -0.81 -0.004534 0.79 -0.02 89. D(H 18,C 16,C 15,H 17) 0.08 -0.001019 -0.02 0.07 90. D(H 18,C 16,C 15,C 0) 178.99 -0.005571 0.92 179.91 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435149 -0.047549 -0.002294 C 0.737785 1.192463 -0.002370 C -0.663706 1.241596 -0.006751 C -1.435079 0.047693 -0.006811 C -0.737723 -1.192311 -0.007519 C 0.663761 -1.241427 -0.006994 H 1.313789 2.128225 0.000240 H -1.168319 2.216494 -0.006057 H -1.313717 -2.128081 -0.005325 H 1.168366 -2.216328 -0.004937 C -2.932952 0.043347 0.001351 C -3.737329 1.120516 0.003111 H -3.385661 -0.959754 0.012134 H -4.828649 1.014856 0.014188 H -3.351420 2.146401 -0.005100 C 2.933030 -0.043345 0.003850 C 3.737163 -1.120693 0.004734 H 3.385992 0.959701 0.005382 H 4.828564 -1.015311 0.008037 H 3.350956 -2.146495 0.001129 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712039 -0.089854 -0.004335 1 C 6.0000 0 12.011 1.394211 2.253429 -0.004479 2 C 6.0000 0 12.011 -1.254223 2.346277 -0.012758 3 C 6.0000 0 12.011 -2.711906 0.090127 -0.012870 4 C 6.0000 0 12.011 -1.394094 -2.253141 -0.014209 5 C 6.0000 0 12.011 1.254326 -2.345957 -0.013217 6 H 1.0000 0 1.008 2.482701 4.021763 0.000453 7 H 1.0000 0 1.008 -2.207803 4.188567 -0.011445 8 H 1.0000 0 1.008 -2.482566 -4.021490 -0.010062 9 H 1.0000 0 1.008 2.207893 -4.188252 -0.009330 10 C 6.0000 0 12.011 -5.542475 0.081913 0.002554 11 C 6.0000 0 12.011 -7.062529 2.117468 0.005880 12 H 1.0000 0 1.008 -6.397972 -1.813673 0.022931 13 H 1.0000 0 1.008 -9.124825 1.917801 0.026812 14 H 1.0000 0 1.008 -6.333265 4.056111 -0.009637 15 C 6.0000 0 12.011 5.542624 -0.081910 0.007276 16 C 6.0000 0 12.011 7.062214 -2.117803 0.008947 17 H 1.0000 0 1.008 6.398598 1.813573 0.010170 18 H 1.0000 0 1.008 9.124664 -1.918660 0.015187 19 H 1.0000 0 1.008 6.332389 -4.056288 0.002133 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422655 0.000 0.000 C 2 1 0 1.402359 121.360 0.000 C 3 2 1 1.421415 120.858 0.210 C 4 3 2 1.422644 117.781 359.762 C 5 4 3 1.402344 121.360 0.055 H 2 1 3 1.098835 119.033 180.050 H 3 2 1 1.097752 119.374 179.963 H 5 4 3 1.098836 119.034 179.866 H 6 5 4 1.097753 119.373 179.842 C 4 3 2 1.497901 123.032 179.419 C 11 4 3 1.344366 126.584 0.344 H 11 4 3 1.100579 114.458 180.681 H 12 11 4 1.096479 121.220 180.298 H 12 11 4 1.096100 122.633 0.225 C 1 2 3 1.497899 119.192 180.060 C 16 1 2 1.344362 126.577 180.000 H 16 1 2 1.100581 114.464 359.853 H 17 16 1 1.096482 121.222 179.914 H 17 16 1 1.096102 122.631 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688428 0.000 0.000 C 2 1 0 2.650075 121.360 0.000 C 3 2 1 2.686085 120.858 0.210 C 4 3 2 2.688407 117.781 359.762 C 5 4 3 2.650046 121.360 0.055 H 2 1 3 2.076497 119.033 180.050 H 3 2 1 2.074451 119.374 179.963 H 5 4 3 2.076499 119.034 179.866 H 6 5 4 2.074453 119.373 179.842 C 4 3 2 2.830623 123.032 179.419 C 11 4 3 2.540483 126.584 0.344 H 11 4 3 2.079792 114.458 180.681 H 12 11 4 2.072044 121.220 180.298 H 12 11 4 2.071329 122.633 0.225 C 1 2 3 2.830620 119.192 180.060 C 16 1 2 2.540476 126.577 180.000 H 16 1 2 2.079796 114.464 359.853 H 17 16 1 2.072051 121.222 179.914 H 17 16 1 2.071332 122.631 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.004 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22549 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22549 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.20 (73.67%) Average number of large shells per batch ... 20.57 (76.10%) Average number of large basis fcns per batch ... 34.38 (77.78%) Maximum spatial batch extension ... 18.97, 20.50, 25.60 au Average spatial batch extension ... 3.24, 3.93, 5.24 au Time for grid setup = 0.728 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04962361 -382.0496236108 0.002657 0.002657 0.010843 0.000573 *** Restarting incremental Fock matrix formation *** 1 -382.04969684 -0.0000732246 0.000007 0.000076 0.000145 0.000006 2 -382.04969682 0.0000000165 0.000038 0.000088 0.000171 0.000006 3 -382.04969683 -0.0000000143 0.000019 0.000219 0.000212 0.000012 4 -382.04969676 0.0000000698 0.000066 0.000162 0.000198 0.000010 5 -382.04969684 -0.0000000728 0.000007 0.000120 0.000121 0.000007 6 -382.04969682 0.0000000176 0.000036 0.000103 0.000123 0.000006 7 -382.04969684 -0.0000000184 0.000005 0.000061 0.000076 0.000004 8 -382.04969683 0.0000000051 0.000015 0.000059 0.000085 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87137 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87137 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.08%) Average number of basis functions per batch ... 40.82 (68.03%) Average number of large shells per batch ... 18.31 (73.72%) Average number of large basis fcns per batch ... 30.90 (75.70%) Maximum spatial batch extension ... 17.34, 20.21, 23.14 au Average spatial batch extension ... 2.29, 2.44, 2.81 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000962777 Integrated number of electrons ... 70.000127047 Previous integrated no of electrons ... 69.996888713 Total Energy : -382.05065961 Eh -10396.12698 eV Last Energy change ... -5.5423e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.0072e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 23 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050659615 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000012321 0.000018431 0.000264379 2 C : 0.000000755 -0.000020925 0.001344338 3 C : -0.000012320 0.000001774 -0.001687231 4 C : 0.000015376 -0.000008712 -0.001542343 5 C : -0.000001867 0.000022658 -0.000562377 6 C : 0.000006680 0.000013734 -0.001652324 7 H : 0.000000940 -0.000000126 0.000287707 8 H : -0.000001488 -0.000004370 0.000104742 9 H : -0.000000285 -0.000001096 0.000264655 10 H : 0.000003621 0.000002098 0.000263457 11 C : 0.000023352 -0.000021792 -0.000394156 12 C : -0.000036261 0.000019011 0.000495687 13 H : 0.000004272 0.000010184 0.001234522 14 H : 0.000016583 -0.000027985 0.001271443 15 H : -0.000010169 -0.000009813 -0.000940430 16 C : 0.000004608 0.000034978 0.000725197 17 C : -0.000004464 -0.000026925 0.000412751 18 H : 0.000027288 -0.000010510 0.000154692 19 H : 0.000002737 -0.000004102 0.000374492 20 H : -0.000026975 0.000013375 -0.000419182 Norm of the cartesian gradient ... 0.003981789 RMS gradient ... 0.000514047 MAX gradient ... 0.001687231 ------- TIMINGS ------- Total SCF gradient time ... 14.418 sec One electron gradient .... 0.159 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.378 sec ( 65.0%) XC gradient .... 4.023 sec ( 27.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050659615 Eh Current gradient norm .... 0.003981789 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.968346299 Lowest eigenvalues of augmented Hessian: -0.001348828 0.017559388 0.021593393 0.023159641 0.023463555 Length of the computed step .... 0.257769959 The final length of the internal step .... 0.257769959 Converting the step to cartesian space: Initial RMS(Int)= 0.0271713395 Transforming coordinates: Iter 0: RMS(Cart)= 0.0617944619 RMS(Int)= 2.7154618603 Iter 1: RMS(Cart)= 0.0030064449 RMS(Int)= 0.0018980248 Iter 2: RMS(Cart)= 0.0002270763 RMS(Int)= 0.0001213621 Iter 3: RMS(Cart)= 0.0000241119 RMS(Int)= 0.0000179340 Iter 4: RMS(Cart)= 0.0000021182 RMS(Int)= 0.0000013523 Iter 5: RMS(Cart)= 0.0000002383 RMS(Int)= 0.0000001774 Iter 6: RMS(Cart)= 0.0000000213 RMS(Int)= 0.0000000146 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00093351 0.00000500 NO RMS gradient 0.00071052 0.00010000 NO MAX gradient 0.00292034 0.00030000 NO RMS step 0.02717134 0.00200000 NO MAX step 0.12353464 0.00400000 NO .................................................... Max(Bonds) 0.0002 Max(Angles) 0.08 Max(Dihed) 7.08 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000001 0.0001 1.4228 2. B(C 2,C 1) 1.4024 0.000046 -0.0001 1.4023 3. B(C 3,C 2) 1.4214 0.000012 0.0000 1.4214 4. B(C 4,C 3) 1.4226 -0.000048 0.0002 1.4229 5. B(C 5,C 0) 1.4214 -0.000028 0.0001 1.4215 6. B(C 5,C 4) 1.4023 -0.000041 0.0000 1.4024 7. B(H 6,C 1) 1.0988 0.000001 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000003 0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000000 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000009 -0.0001 1.4978 12. B(C 11,C 10) 1.3444 0.000009 -0.0001 1.3443 13. B(H 12,C 10) 1.1006 -0.000001 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000002 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000003 0.0001 1.0962 16. B(C 15,C 0) 1.4979 0.000006 -0.0001 1.4978 17. B(C 16,C 15) 1.3444 0.000002 -0.0001 1.3443 18. B(H 17,C 15) 1.1006 0.000000 0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000002 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000001 0.0001 1.0962 21. A(C 5,C 0,C 15) 123.03 -0.000128 0.08 123.11 22. A(C 1,C 0,C 15) 119.19 0.000127 -0.05 119.14 23. A(C 1,C 0,C 5) 117.78 0.000001 -0.01 117.77 24. A(C 2,C 1,H 6) 119.61 0.000009 -0.01 119.60 25. A(C 0,C 1,C 2) 121.36 -0.000011 0.02 121.38 26. A(C 0,C 1,H 6) 119.03 0.000002 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000012 0.01 119.77 28. A(C 1,C 2,H 7) 119.37 0.000010 -0.01 119.36 29. A(C 1,C 2,C 3) 120.86 -0.000028 0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000011 -0.02 117.76 31. A(C 4,C 3,C 10) 119.19 -0.000084 -0.01 119.17 32. A(C 2,C 3,C 10) 123.03 0.000065 0.03 123.07 33. A(C 5,C 4,H 8) 119.61 -0.000007 -0.01 119.60 34. A(C 3,C 4,H 8) 119.03 -0.000005 -0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000010 0.01 121.37 36. A(C 4,C 5,H 9) 119.37 -0.000006 -0.01 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000010 0.01 119.77 38. A(C 0,C 5,C 4) 120.86 0.000010 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000052 0.05 119.01 40. A(C 3,C 10,H 12) 114.46 -0.000047 -0.06 114.40 41. A(C 3,C 10,C 11) 126.58 0.000091 0.01 126.59 42. A(H 13,C 11,H 14) 116.15 0.000022 -0.04 116.10 43. A(C 10,C 11,H 14) 122.63 0.000021 -0.02 122.61 44. A(C 10,C 11,H 13) 121.22 -0.000044 0.06 121.28 45. A(C 16,C 15,H 17) 118.96 0.000038 0.04 119.00 46. A(C 0,C 15,H 17) 114.46 0.000103 -0.08 114.38 47. A(C 0,C 15,C 16) 126.58 -0.000141 0.05 126.63 48. A(H 18,C 16,H 19) 116.15 0.000017 -0.04 116.10 49. A(C 15,C 16,H 19) 122.63 -0.000049 -0.00 122.63 50. A(C 15,C 16,H 18) 121.22 0.000032 0.05 121.27 51. D(H 6,C 1,C 0,C 5) -179.94 0.000024 -0.31 -180.25 52. D(C 2,C 1,C 0,C 15) -179.94 0.000990 1.46 -178.48 53. D(H 6,C 1,C 0,C 15) 0.11 0.000527 0.91 1.02 54. D(C 2,C 1,C 0,C 5) 0.01 0.000487 0.24 0.25 55. D(H 7,C 2,C 1,H 6) -0.09 -0.000349 1.43 1.34 56. D(C 3,C 2,C 1,H 6) -179.84 0.001304 -1.35 -181.19 57. D(C 3,C 2,C 1,C 0) 0.21 0.000839 -1.90 -1.69 58. D(H 7,C 2,C 1,C 0) 179.96 -0.000815 0.88 180.84 59. D(C 10,C 3,C 2,H 7) -0.33 -0.001261 3.48 3.15 60. D(C 10,C 3,C 2,C 1) 179.42 -0.002920 6.26 185.68 61. D(C 4,C 3,C 2,H 7) -179.99 0.000223 -0.73 -180.72 62. D(C 4,C 3,C 2,C 1) -0.24 -0.001437 2.04 1.81 63. D(H 8,C 4,C 3,C 2) 179.87 -0.000185 0.85 180.71 64. D(C 5,C 4,C 3,C 10) -179.62 0.002162 -4.72 -184.33 65. D(C 5,C 4,C 3,C 2) 0.05 0.000739 -0.54 -0.49 66. D(H 8,C 4,C 3,C 10) 0.19 0.001239 -3.33 -3.13 67. D(H 9,C 5,C 4,H 8) 0.03 0.000128 -1.00 -0.97 68. D(C 0,C 5,C 4,H 8) -179.65 0.001508 -2.49 -182.14 69. D(C 0,C 5,C 4,C 3) 0.16 0.000579 -1.11 -0.94 70. D(H 9,C 5,C 0,C 15) 0.07 -0.000326 -1.54 -1.46 71. D(H 9,C 5,C 0,C 1) -179.87 0.000198 -0.22 -180.09 72. D(H 9,C 5,C 4,C 3) 179.84 -0.000800 0.38 180.22 73. D(C 4,C 5,C 0,C 15) 179.75 -0.001711 -0.05 179.70 74. D(C 4,C 5,C 0,C 1) -0.19 -0.001187 1.26 1.07 75. D(H 12,C 10,C 3,C 4) 0.33 0.000695 -2.85 -2.52 76. D(H 12,C 10,C 3,C 2) -179.32 0.002198 -7.08 -186.40 77. D(C 11,C 10,C 3,C 4) 180.00 -0.000797 0.46 180.46 78. D(C 11,C 10,C 3,C 2) 0.34 0.000706 -3.76 -3.42 79. D(H 14,C 11,C 10,C 3) 0.22 0.001608 -2.68 -2.45 80. D(H 13,C 11,C 10,H 12) -0.05 0.000375 0.30 0.25 81. D(H 13,C 11,C 10,C 3) -179.70 0.001927 -3.25 -182.95 82. D(H 14,C 11,C 10,H 12) 179.87 0.000056 0.87 180.74 83. D(H 17,C 15,C 0,C 5) 179.91 0.000520 2.56 182.47 84. D(H 17,C 15,C 0,C 1) -0.15 -0.000011 1.21 1.07 85. D(C 16,C 15,C 0,C 5) 0.05 0.000183 0.93 0.98 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000348 -0.42 179.58 87. D(H 19,C 16,C 15,H 17) -179.86 0.000179 -0.70 -180.57 88. D(H 19,C 16,C 15,C 0) -0.02 0.000529 0.98 0.96 89. D(H 18,C 16,C 15,H 17) 0.07 0.000132 -0.26 -0.20 90. D(H 18,C 16,C 15,C 0) 179.91 0.000483 1.42 181.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.433980 -0.049120 -0.006637 C 0.736824 1.191103 0.001500 C -0.663546 1.241186 0.054371 C -1.435885 0.047887 0.065730 C -0.738604 -1.192434 0.061471 C 0.662622 -1.242306 0.035774 H 1.312606 2.126592 -0.026213 H -1.167705 2.216329 0.044974 H -1.314933 -2.127993 0.058780 H 1.166497 -2.217614 0.029423 C -2.932086 0.043362 -0.003709 C -3.736378 1.120420 -0.019047 H -3.379479 -0.957781 -0.097815 H -4.823420 1.017870 -0.119416 H -3.353707 2.144672 0.058720 C 2.931625 -0.043622 -0.028990 C 3.737522 -1.119583 -0.031370 H 3.382331 0.960412 -0.018799 H 4.828824 -1.013324 -0.026665 H 3.352914 -2.146056 -0.032081 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.709829 -0.092823 -0.012542 1 C 6.0000 0 12.011 1.392395 2.250858 0.002834 2 C 6.0000 0 12.011 -1.253920 2.345502 0.102746 3 C 6.0000 0 12.011 -2.713430 0.090494 0.124211 4 C 6.0000 0 12.011 -1.395759 -2.253373 0.116164 5 C 6.0000 0 12.011 1.252173 -2.347618 0.067603 6 H 1.0000 0 1.008 2.480466 4.018677 -0.049535 7 H 1.0000 0 1.008 -2.206642 4.188255 0.084988 8 H 1.0000 0 1.008 -2.484864 -4.021324 0.111079 9 H 1.0000 0 1.008 2.204360 -4.190684 0.055601 10 C 6.0000 0 12.011 -5.540840 0.081943 -0.007008 11 C 6.0000 0 12.011 -7.060731 2.117287 -0.035994 12 H 1.0000 0 1.008 -6.386290 -1.809944 -0.184843 13 H 1.0000 0 1.008 -9.114943 1.923495 -0.225664 14 H 1.0000 0 1.008 -6.337588 4.052843 0.110965 15 C 6.0000 0 12.011 5.539969 -0.082433 -0.054784 16 C 6.0000 0 12.011 7.062892 -2.115705 -0.059280 17 H 1.0000 0 1.008 6.391679 1.814915 -0.035526 18 H 1.0000 0 1.008 9.125154 -1.914904 -0.050390 19 H 1.0000 0 1.008 6.336089 -4.055459 -0.060624 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422760 0.000 0.000 C 2 1 0 1.402262 121.379 0.000 C 3 2 1 1.421478 120.859 358.308 C 4 3 2 1.422890 117.741 1.809 C 5 4 3 1.402348 121.380 359.482 H 2 1 3 1.098833 119.027 179.504 H 3 2 1 1.097801 119.342 180.844 H 5 4 3 1.098833 119.022 180.673 H 6 5 4 1.097797 119.362 180.229 C 4 3 2 1.497818 123.019 185.711 C 11 4 3 1.344312 126.566 356.567 H 11 4 3 1.100593 114.379 173.542 H 12 11 4 1.096472 121.282 177.074 H 12 11 4 1.096165 122.613 357.572 C 1 2 3 1.497822 119.132 181.535 C 16 1 2 1.344309 126.620 179.592 H 16 1 2 1.100601 114.373 1.071 H 17 16 1 1.096473 121.271 181.339 H 17 16 1 1.096162 122.626 0.969 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688627 0.000 0.000 C 2 1 0 2.649891 121.379 0.000 C 3 2 1 2.686205 120.859 358.308 C 4 3 2 2.688872 117.741 1.809 C 5 4 3 2.650054 121.380 359.482 H 2 1 3 2.076493 119.027 179.504 H 3 2 1 2.074544 119.342 180.844 H 5 4 3 2.076493 119.022 180.673 H 6 5 4 2.074535 119.362 180.229 C 4 3 2 2.830466 123.019 185.711 C 11 4 3 2.540381 126.566 356.567 H 11 4 3 2.079819 114.379 173.542 H 12 11 4 2.072032 121.282 177.074 H 12 11 4 2.071451 122.613 357.572 C 1 2 3 2.830474 119.132 181.535 C 16 1 2 2.540376 126.620 179.592 H 16 1 2 2.079834 114.373 1.071 H 17 16 1 2.072034 121.271 181.339 H 17 16 1 2.071446 122.626 0.969 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22565 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22565 Total number of batches ... 361 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 27.12 (67.81%) Average number of basis functions per batch ... 44.33 (73.88%) Average number of large shells per batch ... 20.66 (76.17%) Average number of large basis fcns per batch ... 34.57 (77.99%) Maximum spatial batch extension ... 18.76, 20.58, 25.63 au Average spatial batch extension ... 3.31, 4.00, 5.17 au Time for grid setup = 0.748 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0456396929 0.000000000000 0.01055183 0.00057842 0.0182418 0.7000 1 -382.0434541123 0.002185580603 0.00738774 0.00040492 0.0216481 0.7000 ***Turning on DIIS*** 2 -382.0419509833 0.001503128928 0.01723957 0.00094487 0.0240326 0.0000 3 -382.0385294636 0.003421519703 0.00008199 0.00000650 0.0299024 0.0000 4 -382.0385294013 0.000000062328 0.00004710 0.00000307 0.0299043 0.0000 5 -382.0385293607 0.000000040597 0.00003227 0.00000246 0.0299047 0.0000 6 -382.0385293227 0.000000038012 0.00003335 0.00000228 0.0299051 0.0000 7 -382.0385292834 0.000000039241 0.00024705 0.00001780 0.0299054 0.0000 8 -382.0385294730 -0.000000189596 0.00002612 0.00000192 0.0299010 0.0000 9 -382.0385294732 -0.000000000178 0.00002108 0.00000135 0.0299010 0.0000 10 -382.0385294737 -0.000000000521 0.00003726 0.00000161 0.0299008 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87152 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87152 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Average number of shells per batch ... 24.82 (62.04%) Average number of basis functions per batch ... 40.78 (67.97%) Average number of large shells per batch ... 18.33 (73.87%) Average number of large basis fcns per batch ... 30.92 (75.83%) Maximum spatial batch extension ... 16.64, 19.41, 23.20 au Average spatial batch extension ... 2.29, 2.46, 2.81 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000917881 Integrated number of electrons ... 70.000142029 Previous integrated no of electrons ... 69.996941371 Total Energy : -382.03944735 Eh -10395.82188 eV Last Energy change ... 6.3704e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5254e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.039447354 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000233936 -0.000346522 -0.012272278 2 C : -0.000571323 0.000203485 -0.013641407 3 C : 0.000794155 0.000164964 0.016683455 4 C : -0.001257782 0.000023279 0.020368344 5 C : 0.000204564 -0.000223504 0.007213591 6 C : 0.000076506 0.000152634 0.005921924 7 H : -0.000133867 -0.000037171 -0.003039199 8 H : -0.000004923 0.000021607 -0.001305129 9 H : 0.000033510 -0.000019074 -0.000436520 10 H : -0.000029225 -0.000042624 -0.000855792 11 C : 0.000341817 -0.001268470 0.003661863 12 C : -0.000851584 0.000647504 -0.004690429 13 H : 0.000746599 0.000779745 -0.010753716 14 H : 0.001155131 0.000471936 -0.011462247 15 H : -0.000503795 -0.000503420 0.008874952 16 C : -0.000424923 -0.000048257 -0.004786992 17 C : 0.000071543 0.000081243 -0.001315158 18 H : -0.000132279 0.000157288 0.001305883 19 H : 0.000055750 -0.000072984 0.000559781 20 H : 0.000191428 -0.000138628 -0.000028951 Norm of the cartesian gradient ... 0.039064885 RMS gradient ... 0.005043255 MAX gradient ... 0.020368344 ------- TIMINGS ------- Total SCF gradient time ... 14.588 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.375 sec ( 64.3%) XC gradient .... 4.193 sec ( 28.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.039447354 Eh Current gradient norm .... 0.039064885 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.976758336 Lowest eigenvalues of augmented Hessian: -0.010993717 0.021316975 0.022655540 0.023457857 0.024620308 Length of the computed step .... 0.219443779 The final length of the internal step .... 0.219443779 Converting the step to cartesian space: Initial RMS(Int)= 0.0231314053 Transforming coordinates: Iter 0: RMS(Cart)= 0.0531826882 RMS(Int)= 1.6173363524 Iter 1: RMS(Cart)= 0.0022347051 RMS(Int)= 0.0014303262 Iter 2: RMS(Cart)= 0.0001507909 RMS(Int)= 0.0000768289 Iter 3: RMS(Cart)= 0.0000138785 RMS(Int)= 0.0000104511 Iter 4: RMS(Cart)= 0.0000011137 RMS(Int)= 0.0000006559 Iter 5: RMS(Cart)= 0.0000001071 RMS(Int)= 0.0000000814 Iter 6: RMS(Cart)= 0.0000000089 RMS(Int)= 0.0000000056 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.01121226 0.00000500 NO RMS gradient 0.00574173 0.00010000 NO MAX gradient 0.02499245 0.00030000 NO RMS step 0.02313141 0.00200000 NO MAX step 0.10267189 0.00400000 NO .................................................... Max(Bonds) 0.0002 Max(Angles) 0.07 Max(Dihed) 5.88 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4228 0.000414 -0.0001 1.4226 2. B(C 2,C 1) 1.4023 0.000053 0.0000 1.4023 3. B(C 3,C 2) 1.4215 -0.000016 -0.0000 1.4214 4. B(C 4,C 3) 1.4229 0.000200 -0.0002 1.4227 5. B(C 5,C 0) 1.4214 0.000395 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000153 0.0000 1.4024 7. B(H 6,C 1) 1.0988 -0.000031 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000030 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000010 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000031 -0.0000 1.0978 11. B(C 10,C 3) 1.4978 -0.000164 0.0001 1.4979 12. B(C 11,C 10) 1.3443 0.000717 -0.0000 1.3443 13. B(H 12,C 10) 1.1006 -0.000067 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000114 0.0000 1.0965 15. B(H 14,C 11) 1.0962 -0.000032 -0.0000 1.0961 16. B(C 15,C 0) 1.4978 -0.000189 0.0001 1.4979 17. B(C 16,C 15) 1.3443 0.000304 0.0000 1.3443 18. B(H 17,C 15) 1.1006 0.000105 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000055 -0.0000 1.0965 20. B(H 19,C 16) 1.0962 0.000063 -0.0001 1.0961 21. A(C 5,C 0,C 15) 123.10 0.000543 -0.05 123.06 22. A(C 1,C 0,C 15) 119.13 -0.000632 0.04 119.17 23. A(C 1,C 0,C 5) 117.75 0.000064 0.02 117.77 24. A(C 2,C 1,H 6) 119.59 -0.000169 0.01 119.60 25. A(C 0,C 1,C 2) 121.38 0.000316 -0.02 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000135 0.01 119.03 27. A(C 3,C 2,H 7) 119.75 0.000504 -0.00 119.75 28. A(C 1,C 2,H 7) 119.34 -0.000066 0.02 119.36 29. A(C 1,C 2,C 3) 120.86 -0.000948 0.02 120.88 30. A(C 2,C 3,C 4) 117.74 0.000901 0.01 117.75 31. A(C 4,C 3,C 10) 119.13 0.000568 0.04 119.16 32. A(C 2,C 3,C 10) 123.02 -0.002300 0.05 123.07 33. A(C 5,C 4,H 8) 119.59 -0.000046 0.01 119.60 34. A(C 3,C 4,H 8) 119.02 0.000332 0.00 119.02 35. A(C 3,C 4,C 5) 121.38 -0.000410 -0.01 121.37 36. A(C 4,C 5,H 9) 119.36 0.000039 0.01 119.37 37. A(C 0,C 5,H 9) 119.77 0.000088 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000243 0.00 120.86 39. A(C 11,C 10,H 12) 118.99 0.000069 -0.02 118.97 40. A(C 3,C 10,H 12) 114.38 -0.000629 0.07 114.45 41. A(C 3,C 10,C 11) 126.57 -0.000045 0.01 126.57 42. A(H 13,C 11,H 14) 116.10 0.000233 0.02 116.13 43. A(C 10,C 11,H 14) 122.61 -0.000217 0.02 122.63 44. A(C 10,C 11,H 13) 121.28 -0.000037 -0.04 121.25 45. A(C 16,C 15,H 17) 118.99 -0.000110 -0.02 118.97 46. A(C 0,C 15,H 17) 114.37 -0.000547 0.06 114.44 47. A(C 0,C 15,C 16) 126.62 0.000628 -0.03 126.59 48. A(H 18,C 16,H 19) 116.10 -0.000213 0.03 116.14 49. A(C 15,C 16,H 19) 122.63 0.000262 0.00 122.63 50. A(C 15,C 16,H 18) 121.27 -0.000054 -0.04 121.24 51. D(H 6,C 1,C 0,C 5) 179.73 -0.000173 0.14 179.87 52. D(C 2,C 1,C 0,C 15) -178.47 -0.000636 -1.42 -179.88 53. D(H 6,C 1,C 0,C 15) 1.04 0.001017 -1.12 -0.08 54. D(C 2,C 1,C 0,C 5) 0.23 -0.001826 -0.15 0.07 55. D(H 7,C 2,C 1,H 6) 1.34 0.004699 -1.30 0.04 56. D(C 3,C 2,C 1,H 6) 178.81 -0.008647 1.27 180.08 57. D(C 3,C 2,C 1,C 0) -1.69 -0.006985 1.57 -0.13 58. D(H 7,C 2,C 1,C 0) -179.16 0.006361 -1.00 -180.16 59. D(C 10,C 3,C 2,H 7) 3.16 0.011578 -2.80 0.36 60. D(C 10,C 3,C 2,C 1) -174.29 0.024992 -5.38 -179.67 61. D(C 4,C 3,C 2,H 7) 179.26 -0.002739 0.76 180.02 62. D(C 4,C 3,C 2,C 1) 1.81 0.010675 -1.82 -0.01 63. D(H 8,C 4,C 3,C 2) -179.33 0.001114 -0.40 -179.73 64. D(C 5,C 4,C 3,C 10) 175.74 -0.019682 4.13 179.87 65. D(C 5,C 4,C 3,C 2) -0.52 -0.005823 0.71 0.19 66. D(H 8,C 4,C 3,C 10) -3.07 -0.012745 3.02 -0.06 67. D(H 9,C 5,C 4,H 8) -0.97 -0.003210 0.96 -0.01 68. D(C 0,C 5,C 4,H 8) 177.88 -0.009857 1.80 179.68 69. D(C 0,C 5,C 4,C 3) -0.92 -0.002886 0.68 -0.24 70. D(H 9,C 5,C 0,C 15) -1.45 -0.001218 1.20 -0.26 71. D(H 9,C 5,C 0,C 1) 179.91 0.000040 -0.11 179.80 72. D(H 9,C 5,C 4,C 3) -179.77 0.003761 -0.16 -179.93 73. D(C 4,C 5,C 0,C 15) 179.70 0.005458 0.35 180.06 74. D(C 4,C 5,C 0,C 1) 1.07 0.006715 -0.96 0.11 75. D(H 12,C 10,C 3,C 4) -2.50 -0.005545 2.27 -0.23 76. D(H 12,C 10,C 3,C 2) 173.54 -0.020041 5.88 179.42 77. D(C 11,C 10,C 3,C 4) -179.48 0.008133 -0.50 -179.98 78. D(C 11,C 10,C 3,C 2) -3.43 -0.006363 3.12 -0.32 79. D(H 14,C 11,C 10,C 3) -2.43 -0.014746 2.51 0.08 80. D(H 13,C 11,C 10,H 12) 0.22 -0.003496 0.10 0.33 81. D(H 13,C 11,C 10,C 3) 177.07 -0.017759 2.98 180.06 82. D(H 14,C 11,C 10,H 12) -179.28 -0.000484 -0.37 -179.64 83. D(H 17,C 15,C 0,C 5) -177.55 0.002039 -2.07 -179.62 84. D(H 17,C 15,C 0,C 1) 1.07 0.000774 -0.75 0.33 85. D(C 16,C 15,C 0,C 5) 0.97 0.000706 -0.84 0.13 86. D(C 16,C 15,C 0,C 1) 179.59 -0.000559 0.48 180.07 87. D(H 19,C 16,C 15,H 17) 179.43 -0.000821 0.38 179.81 88. D(H 19,C 16,C 15,C 0) 0.97 0.000572 -0.89 0.08 89. D(H 18,C 16,C 15,H 17) -0.20 0.000219 0.05 -0.16 90. D(H 18,C 16,C 15,C 0) -178.66 0.001613 -1.22 -179.89 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435229 -0.047950 -0.000493 C 0.738044 1.192155 -0.002364 C -0.663375 1.241511 0.001023 C -1.435371 0.048005 0.003854 C -0.738022 -1.192092 0.002934 C 0.663456 -1.241572 0.003359 H 1.314182 2.127844 -0.003173 H -1.167726 2.216559 0.002064 H -1.314206 -2.127740 0.000612 H 1.167751 -2.216642 0.001470 C -2.933237 0.043334 0.000342 C -3.737622 1.120388 0.000212 H -3.385704 -0.959929 -0.006895 H -4.829058 1.015132 -0.001596 H -3.351649 2.146315 0.001427 C 2.933108 -0.043504 -0.001482 C 3.737724 -1.120431 -0.001365 H 3.385438 0.959807 0.002101 H 4.829088 -1.014778 -0.000303 H 3.351950 -2.146409 -0.001728 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712191 -0.090613 -0.000931 1 C 6.0000 0 12.011 1.394701 2.252846 -0.004467 2 C 6.0000 0 12.011 -1.253597 2.346115 0.001934 3 C 6.0000 0 12.011 -2.712459 0.090715 0.007284 4 C 6.0000 0 12.011 -1.394659 -2.252727 0.005545 5 C 6.0000 0 12.011 1.253750 -2.346230 0.006348 6 H 1.0000 0 1.008 2.483444 4.021043 -0.005996 7 H 1.0000 0 1.008 -2.206683 4.188689 0.003901 8 H 1.0000 0 1.008 -2.483489 -4.020846 0.001157 9 H 1.0000 0 1.008 2.206729 -4.188847 0.002778 10 C 6.0000 0 12.011 -5.543015 0.081889 0.000647 11 C 6.0000 0 12.011 -7.063082 2.117227 0.000400 12 H 1.0000 0 1.008 -6.398053 -1.814004 -0.013029 13 H 1.0000 0 1.008 -9.125598 1.918321 -0.003016 14 H 1.0000 0 1.008 -6.333699 4.055947 0.002697 15 C 6.0000 0 12.011 5.542771 -0.082210 -0.002801 16 C 6.0000 0 12.011 7.063276 -2.117309 -0.002580 17 H 1.0000 0 1.008 6.397550 1.813772 0.003971 18 H 1.0000 0 1.008 9.125654 -1.917653 -0.000573 19 H 1.0000 0 1.008 6.334267 -4.056125 -0.003266 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422649 0.000 0.000 C 2 1 0 1.402292 121.361 0.000 C 3 2 1 1.421423 120.879 359.878 C 4 3 2 1.422721 117.753 0.000 C 5 4 3 1.402351 121.373 0.191 H 2 1 3 1.098840 119.033 179.798 H 3 2 1 1.097766 119.368 179.843 H 5 4 3 1.098832 119.024 180.266 H 6 5 4 1.097761 119.369 180.069 C 4 3 2 1.497877 123.074 180.328 C 11 4 3 1.344277 126.575 359.684 H 11 4 3 1.100598 114.454 179.424 H 12 11 4 1.096502 121.245 180.056 H 12 11 4 1.096130 122.629 0.084 C 1 2 3 1.497886 119.174 180.123 C 16 1 2 1.344314 126.595 180.073 H 16 1 2 1.100567 114.437 0.330 H 17 16 1 1.096466 121.235 180.113 H 17 16 1 1.096108 122.628 0.077 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688418 0.000 0.000 C 2 1 0 2.649948 121.361 0.000 C 3 2 1 2.686100 120.879 359.878 C 4 3 2 2.688554 117.753 0.000 C 5 4 3 2.650059 121.373 0.191 H 2 1 3 2.076507 119.033 179.798 H 3 2 1 2.074477 119.368 179.843 H 5 4 3 2.076491 119.024 180.266 H 6 5 4 2.074468 119.369 180.069 C 4 3 2 2.830578 123.074 180.328 C 11 4 3 2.540315 126.575 359.684 H 11 4 3 2.079828 114.454 179.424 H 12 11 4 2.072088 121.245 180.056 H 12 11 4 2.071386 122.629 0.084 C 1 2 3 2.830594 119.174 180.123 C 16 1 2 2.540386 126.595 180.073 H 16 1 2 2.079770 114.437 0.330 H 17 16 1 2.072021 121.235 180.113 H 17 16 1 2.071344 122.628 0.077 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.004 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.20 (73.66%) Average number of large shells per batch ... 20.58 (76.14%) Average number of large basis fcns per batch ... 34.39 (77.82%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.93, 5.18 au Time for grid setup = 0.744 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0478555422 0.000000000000 0.00925454 0.00049710 0.0126379 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04839814 -0.0005425958 0.000588 0.000588 0.021594 0.001160 *** Restarting incremental Fock matrix formation *** 2 -382.04979397 -0.0013958294 0.000026 0.000414 0.000386 0.000020 3 -382.04979386 0.0000001071 0.000086 0.000378 0.000319 0.000015 4 -382.04979397 -0.0000001119 0.000032 0.000645 0.000807 0.000031 5 -382.04979357 0.0000003984 0.000244 0.000527 0.000757 0.000027 6 -382.04979396 -0.0000003881 0.000043 0.000391 0.000559 0.000026 7 -382.04979376 0.0000002036 0.000122 0.000400 0.000455 0.000022 8 -382.04979398 -0.0000002185 0.000024 0.000199 0.000380 0.000013 9 -382.04979394 0.0000000408 0.000062 0.000138 0.000225 0.000010 10 -382.04979398 -0.0000000427 0.000021 0.000256 0.000331 0.000018 11 -382.04979386 0.0000001221 0.000078 0.000203 0.000303 0.000015 12 -382.04979398 -0.0000001281 0.000006 0.000055 0.000058 0.000003 13 -382.04979398 0.0000000039 0.000019 0.000043 0.000042 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87139 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87139 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.13%) Average number of basis functions per batch ... 40.84 (68.07%) Average number of large shells per batch ... 18.30 (73.63%) Average number of large basis fcns per batch ... 30.88 (75.62%) Maximum spatial batch extension ... 17.34, 20.21, 23.11 au Average spatial batch extension ... 2.28, 2.43, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000964654 Integrated number of electrons ... 70.000128398 Previous integrated no of electrons ... 69.996881960 Total Energy : -382.05075864 Eh -10396.12967 eV Last Energy change ... -4.0762e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.9738e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 37 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050758638 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000027439 -0.000023502 -0.000426158 2 C : -0.000025747 -0.000009220 -0.001805572 3 C : 0.000156527 -0.000103028 0.000172623 4 C : -0.000146850 0.000122525 0.002096999 5 C : 0.000045315 0.000012935 -0.000338818 6 C : -0.000040397 0.000046579 0.001727434 7 H : 0.000005107 -0.000001635 -0.000070859 8 H : -0.000008704 -0.000006245 0.000114642 9 H : -0.000012794 0.000006602 -0.000264717 10 H : -0.000001834 0.000007250 -0.000241381 11 C : -0.000068745 -0.000010989 0.000141101 12 C : 0.000062338 -0.000124838 0.000007396 13 H : -0.000005220 -0.000003542 -0.000828406 14 H : -0.000017989 0.000045100 -0.000213055 15 H : 0.000011821 0.000004706 0.000142218 16 C : 0.000025799 -0.000053213 -0.000728794 17 C : 0.000002498 0.000085753 0.000007507 18 H : -0.000016742 0.000003474 0.000423196 19 H : -0.000007828 0.000000848 0.000124668 20 H : 0.000015838 0.000000510 -0.000040094 Norm of the cartesian gradient ... 0.003568196 RMS gradient ... 0.000460652 MAX gradient ... 0.002096999 ------- TIMINGS ------- Total SCF gradient time ... 14.360 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.371 sec ( 65.3%) XC gradient .... 3.973 sec ( 27.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050758638 Eh Current gradient norm .... 0.003568196 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998592598 Lowest eigenvalues of augmented Hessian: -0.000091743 0.021308934 0.022704688 0.023459749 0.024578534 Length of the computed step .... 0.053110796 The final length of the internal step .... 0.053110796 Converting the step to cartesian space: Initial RMS(Int)= 0.0055983694 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051145089 RMS(Int)= 2.7273487790 Iter 1: RMS(Cart)= 0.0000359111 RMS(Int)= 0.0000171496 Iter 2: RMS(Cart)= 0.0000002642 RMS(Int)= 0.0000001843 Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000012 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.01131128 0.00000500 NO RMS gradient 0.00027541 0.00010000 NO MAX gradient 0.00114249 0.00030000 NO RMS step 0.00559837 0.00200000 NO MAX step 0.01838826 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 1.05 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4226 -0.000058 0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000050 0.0001 1.4024 3. B(C 3,C 2) 1.4214 -0.000006 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000009 -0.0001 1.4227 5. B(C 5,C 0) 1.4214 0.000005 -0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000034 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000001 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000001 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000007 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000018 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000089 0.0001 1.3444 13. B(H 12,C 10) 1.1006 0.000009 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000013 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000011 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000017 0.0000 1.4979 17. B(C 16,C 15) 1.3443 -0.000059 0.0001 1.3444 18. B(H 17,C 15) 1.1006 -0.000004 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000009 0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000003 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.06 0.000156 -0.04 123.02 22. A(C 1,C 0,C 15) 119.17 -0.000106 0.02 119.20 23. A(C 1,C 0,C 5) 117.77 -0.000051 0.01 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000002 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000018 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000017 0.00 119.04 27. A(C 3,C 2,H 7) 119.75 -0.000052 0.01 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000032 0.01 119.38 29. A(C 1,C 2,C 3) 120.88 0.000084 -0.02 120.86 30. A(C 2,C 3,C 4) 117.75 -0.000103 0.03 117.78 31. A(C 4,C 3,C 10) 119.17 0.000025 0.01 119.19 32. A(C 2,C 3,C 10) 123.07 0.000074 -0.04 123.04 33. A(C 5,C 4,H 8) 119.60 0.000003 0.00 119.61 34. A(C 3,C 4,H 8) 119.02 -0.000029 0.01 119.03 35. A(C 3,C 4,C 5) 121.37 0.000026 -0.01 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000011 0.01 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000014 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000022 -0.01 120.86 39. A(C 11,C 10,H 12) 118.97 0.000043 -0.02 118.95 40. A(C 3,C 10,H 12) 114.45 0.000053 0.01 114.46 41. A(C 3,C 10,C 11) 126.57 -0.000099 0.01 126.58 42. A(H 13,C 11,H 14) 116.13 -0.000027 0.02 116.15 43. A(C 10,C 11,H 14) 122.63 -0.000048 0.01 122.64 44. A(C 10,C 11,H 13) 121.25 0.000076 -0.03 121.21 45. A(C 16,C 15,H 17) 118.97 -0.000043 -0.01 118.96 46. A(C 0,C 15,H 17) 114.44 -0.000076 0.03 114.47 47. A(C 0,C 15,C 16) 126.59 0.000118 -0.02 126.57 48. A(H 18,C 16,H 19) 116.14 -0.000011 0.01 116.15 49. A(C 15,C 16,H 19) 122.63 0.000018 0.00 122.63 50. A(C 15,C 16,H 18) 121.24 -0.000008 -0.02 121.22 51. D(H 6,C 1,C 0,C 5) 179.87 -0.000077 0.15 180.02 52. D(C 2,C 1,C 0,C 15) -179.88 0.000337 -0.26 -180.14 53. D(H 6,C 1,C 0,C 15) -0.08 0.000018 0.41 0.33 54. D(C 2,C 1,C 0,C 5) 0.07 0.000242 -0.52 -0.45 55. D(H 7,C 2,C 1,H 6) 0.05 0.000223 -0.03 0.02 56. D(C 3,C 2,C 1,H 6) -179.92 -0.000242 -0.10 -180.02 57. D(C 3,C 2,C 1,C 0) -0.12 -0.000563 0.57 0.45 58. D(H 7,C 2,C 1,C 0) 179.84 -0.000098 0.65 180.49 59. D(C 10,C 3,C 2,H 7) 0.36 0.000602 -0.59 -0.23 60. D(C 10,C 3,C 2,C 1) -179.67 0.001069 -0.52 -180.19 61. D(C 4,C 3,C 2,H 7) -179.97 -0.000159 0.12 -179.85 62. D(C 4,C 3,C 2,C 1) -0.01 0.000309 0.19 0.18 63. D(H 8,C 4,C 3,C 2) -179.73 0.000327 -0.82 -180.55 64. D(C 5,C 4,C 3,C 10) 179.87 -0.000473 -0.31 179.56 65. D(C 5,C 4,C 3,C 2) 0.19 0.000256 -1.00 -0.81 66. D(H 8,C 4,C 3,C 10) -0.06 -0.000402 -0.12 -0.18 67. D(H 9,C 5,C 4,H 8) -0.01 -0.000071 -0.17 -0.18 68. D(C 0,C 5,C 4,H 8) 179.68 -0.000649 0.87 180.55 69. D(C 0,C 5,C 4,C 3) -0.25 -0.000578 1.05 0.81 70. D(H 9,C 5,C 0,C 15) -0.26 -0.000357 0.49 0.24 71. D(H 9,C 5,C 0,C 1) 179.79 -0.000259 0.75 180.54 72. D(H 9,C 5,C 4,C 3) -179.93 0.000001 0.02 -179.92 73. D(C 4,C 5,C 0,C 15) -179.94 0.000224 -0.54 -180.49 74. D(C 4,C 5,C 0,C 1) 0.11 0.000322 -0.29 -0.18 75. D(H 12,C 10,C 3,C 4) -0.24 -0.000372 -0.05 -0.28 76. D(H 12,C 10,C 3,C 2) 179.42 -0.001142 0.67 180.09 77. D(C 11,C 10,C 3,C 4) -179.98 0.000170 -0.35 -180.32 78. D(C 11,C 10,C 3,C 2) -0.32 -0.000601 0.37 0.05 79. D(H 14,C 11,C 10,C 3) 0.08 -0.000432 -0.11 -0.02 80. D(H 13,C 11,C 10,H 12) 0.33 0.000066 -0.43 -0.10 81. D(H 13,C 11,C 10,C 3) -179.94 -0.000497 -0.11 -180.06 82. D(H 14,C 11,C 10,H 12) -179.65 0.000132 -0.42 -180.07 83. D(H 17,C 15,C 0,C 5) -179.62 0.000446 -0.56 -180.18 84. D(H 17,C 15,C 0,C 1) 0.33 0.000346 -0.81 -0.48 85. D(C 16,C 15,C 0,C 5) 0.13 0.000107 -0.14 -0.02 86. D(C 16,C 15,C 0,C 1) -179.93 0.000007 -0.39 -180.32 87. D(H 19,C 16,C 15,H 17) 179.81 -0.000115 0.27 180.08 88. D(H 19,C 16,C 15,C 0) 0.08 0.000237 -0.17 -0.10 89. D(H 18,C 16,C 15,H 17) -0.15 -0.000039 0.24 0.08 90. D(H 18,C 16,C 15,C 0) -179.89 0.000314 -0.21 -180.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435171 -0.047394 -0.002559 C 0.737818 1.192615 0.004947 C -0.663674 1.241682 0.000677 C -1.435011 0.047767 -0.001932 C -0.737599 -1.192206 0.003890 C 0.663849 -1.241307 -0.004861 H 1.313790 2.128400 0.006486 H -1.168361 2.216542 -0.001328 H -1.313554 -2.127968 0.011070 H 1.168506 -2.216183 -0.001502 C -2.932891 0.043291 -0.002303 C -3.737344 1.120417 -0.001311 H -3.385662 -0.959832 -0.002807 H -4.828698 1.014568 -0.002670 H -3.351594 2.146383 0.000323 C 2.933058 -0.043334 -0.000824 C 3.736988 -1.120854 -0.000996 H 3.386201 0.959623 -0.002186 H 4.828412 -1.015621 -0.001152 H 3.350594 -2.146588 -0.000961 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712080 -0.089562 -0.004836 1 C 6.0000 0 12.011 1.394274 2.253717 0.009348 2 C 6.0000 0 12.011 -1.254162 2.346439 0.001279 3 C 6.0000 0 12.011 -2.711777 0.090267 -0.003650 4 C 6.0000 0 12.011 -1.393861 -2.252943 0.007351 5 C 6.0000 0 12.011 1.254493 -2.345731 -0.009186 6 H 1.0000 0 1.008 2.482704 4.022092 0.012257 7 H 1.0000 0 1.008 -2.207881 4.188657 -0.002510 8 H 1.0000 0 1.008 -2.482257 -4.021276 0.020920 9 H 1.0000 0 1.008 2.208157 -4.187980 -0.002839 10 C 6.0000 0 12.011 -5.542361 0.081809 -0.004352 11 C 6.0000 0 12.011 -7.062557 2.117281 -0.002477 12 H 1.0000 0 1.008 -6.397974 -1.813820 -0.005305 13 H 1.0000 0 1.008 -9.124916 1.917256 -0.005046 14 H 1.0000 0 1.008 -6.333595 4.056077 0.000611 15 C 6.0000 0 12.011 5.542677 -0.081890 -0.001557 16 C 6.0000 0 12.011 7.061883 -2.118108 -0.001882 17 H 1.0000 0 1.008 6.398993 1.813424 -0.004131 18 H 1.0000 0 1.008 9.124377 -1.919246 -0.002178 19 H 1.0000 0 1.008 6.331704 -4.056463 -0.001816 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422667 0.000 0.000 C 2 1 0 1.402357 121.356 0.000 C 3 2 1 1.421408 120.860 0.442 C 4 3 2 1.422656 117.779 0.180 C 5 4 3 1.402336 121.359 359.196 H 2 1 3 1.098835 119.035 180.465 H 3 2 1 1.097754 119.376 180.482 H 5 4 3 1.098829 119.034 179.460 H 6 5 4 1.097758 119.373 180.090 C 4 3 2 1.497887 123.036 179.808 C 11 4 3 1.344376 126.583 0.053 H 11 4 3 1.100572 114.464 180.094 H 12 11 4 1.096475 121.214 179.940 H 12 11 4 1.096090 122.640 359.975 C 1 2 3 1.497894 119.196 179.856 C 16 1 2 1.344378 126.571 179.675 H 16 1 2 1.100574 114.469 359.509 H 17 16 1 1.096486 121.219 179.907 H 17 16 1 1.096097 122.632 359.905 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688451 0.000 0.000 C 2 1 0 2.650071 121.356 0.000 C 3 2 1 2.686071 120.860 0.442 C 4 3 2 2.688430 117.779 0.180 C 5 4 3 2.650031 121.359 359.196 H 2 1 3 2.076497 119.035 180.465 H 3 2 1 2.074455 119.376 180.482 H 5 4 3 2.076486 119.034 179.460 H 6 5 4 2.074463 119.373 180.090 C 4 3 2 2.830597 123.036 179.808 C 11 4 3 2.540502 126.583 0.053 H 11 4 3 2.079779 114.464 180.094 H 12 11 4 2.072038 121.214 179.940 H 12 11 4 2.071310 122.640 359.975 C 1 2 3 2.830609 119.196 179.856 C 16 1 2 2.540506 126.571 179.675 H 16 1 2 2.079783 114.469 359.509 H 17 16 1 2.072058 121.219 179.907 H 17 16 1 2.071324 122.632 359.905 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 363 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.02 (67.54%) Average number of basis functions per batch ... 44.16 (73.60%) Average number of large shells per batch ... 20.52 (75.97%) Average number of large basis fcns per batch ... 34.32 (77.71%) Maximum spatial batch extension ... 18.96, 20.50, 25.60 au Average spatial batch extension ... 3.21, 3.91, 5.19 au Time for grid setup = 0.743 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04978900 -382.0497890001 0.000708 0.000708 0.004027 0.000284 *** Restarting incremental Fock matrix formation *** 1 -382.04969819 0.0000908105 0.000006 0.000114 0.000211 0.000008 2 -382.04969816 0.0000000299 0.000058 0.000119 0.000217 0.000007 3 -382.04969819 -0.0000000285 0.000012 0.000117 0.000201 0.000008 4 -382.04969815 0.0000000353 0.000057 0.000135 0.000180 0.000008 5 -382.04969819 -0.0000000355 0.000010 0.000139 0.000137 0.000007 6 -382.04969817 0.0000000143 0.000024 0.000108 0.000095 0.000005 7 -382.04969819 -0.0000000158 0.000007 0.000075 0.000061 0.000004 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87137 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87137 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.10%) Average number of basis functions per batch ... 40.82 (68.03%) Average number of large shells per batch ... 18.31 (73.73%) Average number of large basis fcns per batch ... 30.92 (75.75%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.28, 2.44, 2.82 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000963014 Integrated number of electrons ... 70.000126358 Previous integrated no of electrons ... 69.996890683 Total Energy : -382.05066120 Eh -10396.12702 eV Last Energy change ... 6.7046e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0244e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050661197 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000043085 0.000038514 -0.002274224 2 C : 0.000012261 -0.000014151 0.004128478 3 C : -0.000015006 -0.000012465 -0.000535027 4 C : 0.000020095 0.000029112 -0.002989513 5 C : 0.000018821 0.000019641 0.004646574 6 C : 0.000003360 0.000010217 -0.004538602 7 H : -0.000001217 0.000002475 0.000124446 8 H : -0.000008213 -0.000005777 -0.000221132 9 H : 0.000005728 0.000005460 0.000767660 10 H : 0.000010883 -0.000001026 0.000444625 11 C : 0.000046301 -0.000030549 -0.000457295 12 C : -0.000026465 0.000025574 0.000488150 13 H : -0.000001647 0.000003783 -0.000049946 14 H : 0.000008818 -0.000054221 -0.000158736 15 H : -0.000032457 -0.000001993 0.000180766 16 C : 0.000026318 0.000071145 0.000719378 17 C : -0.000022779 -0.000065827 -0.000098580 18 H : 0.000040995 -0.000025603 -0.000163475 19 H : 0.000005519 -0.000015744 -0.000018158 20 H : -0.000047929 0.000021075 0.000005071 Norm of the cartesian gradient ... 0.008693321 RMS gradient ... 0.001122303 MAX gradient ... 0.004646574 ------- TIMINGS ------- Total SCF gradient time ... 14.398 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.363 sec ( 65.0%) XC gradient .... 4.019 sec ( 27.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050661197 Eh Current gradient norm .... 0.008693321 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999136790 Lowest eigenvalues of augmented Hessian: -0.000175028 0.020396324 0.021542494 0.023297544 0.025924216 Length of the computed step .... 0.041577139 The final length of the internal step .... 0.041577139 Converting the step to cartesian space: Initial RMS(Int)= 0.0043826152 Transforming coordinates: Iter 0: RMS(Cart)= 0.0054854173 RMS(Int)= 1.7500855037 Iter 1: RMS(Cart)= 0.0000325397 RMS(Int)= 0.0000148104 Iter 2: RMS(Cart)= 0.0000003709 RMS(Int)= 0.0000001966 Iter 3: RMS(Cart)= 0.0000000034 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00009744 0.00000500 NO RMS gradient 0.00047940 0.00010000 NO MAX gradient 0.00195675 0.00030000 NO RMS step 0.00438262 0.00200000 NO MAX step 0.01594163 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.02 Max(Dihed) 0.91 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000034 0.0000 1.4227 2. B(C 2,C 1) 1.4024 0.000091 -0.0000 1.4024 3. B(C 3,C 2) 1.4214 0.000026 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 -0.000053 0.0000 1.4227 5. B(C 5,C 0) 1.4214 -0.000068 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000085 0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000002 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000001 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000008 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000003 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000011 0.0000 1.3444 13. B(H 12,C 10) 1.1006 -0.000005 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000004 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000010 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000000 -0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000015 0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000008 0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000003 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000000 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.02 -0.000298 0.01 123.03 22. A(C 1,C 0,C 15) 119.20 0.000273 -0.01 119.19 23. A(C 1,C 0,C 5) 117.78 0.000022 0.00 117.79 24. A(C 2,C 1,H 6) 119.61 0.000028 -0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000062 0.00 121.36 26. A(C 0,C 1,H 6) 119.04 0.000027 -0.00 119.04 27. A(C 3,C 2,H 7) 119.76 0.000001 0.01 119.77 28. A(C 1,C 2,H 7) 119.38 0.000019 0.00 119.38 29. A(C 1,C 2,C 3) 120.86 -0.000020 -0.01 120.85 30. A(C 2,C 3,C 4) 117.78 0.000002 0.01 117.79 31. A(C 4,C 3,C 10) 119.18 -0.000206 0.01 119.19 32. A(C 2,C 3,C 10) 123.04 0.000201 -0.02 123.02 33. A(C 5,C 4,H 8) 119.61 -0.000005 -0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000006 0.00 119.04 35. A(C 3,C 4,C 5) 121.36 0.000008 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000006 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000028 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000020 -0.00 120.85 39. A(C 11,C 10,H 12) 118.95 -0.000102 0.01 118.96 40. A(C 3,C 10,H 12) 114.46 -0.000092 -0.00 114.46 41. A(C 3,C 10,C 11) 126.58 0.000195 -0.00 126.58 42. A(H 13,C 11,H 14) 116.15 0.000016 0.00 116.15 43. A(C 10,C 11,H 14) 122.64 0.000076 -0.00 122.64 44. A(C 10,C 11,H 13) 121.21 -0.000092 0.00 121.22 45. A(C 16,C 15,H 17) 118.96 0.000097 0.00 118.96 46. A(C 0,C 15,H 17) 114.47 0.000199 -0.01 114.46 47. A(C 0,C 15,C 16) 126.57 -0.000297 0.01 126.58 48. A(H 18,C 16,H 19) 116.15 0.000023 -0.00 116.15 49. A(C 15,C 16,H 19) 122.63 -0.000087 0.00 122.64 50. A(C 15,C 16,H 18) 121.22 0.000064 -0.00 121.22 51. D(H 6,C 1,C 0,C 5) -179.98 -0.000193 0.25 -179.73 52. D(C 2,C 1,C 0,C 15) 179.86 -0.000594 0.28 180.14 53. D(H 6,C 1,C 0,C 15) 0.32 0.000466 -0.20 0.12 54. D(C 2,C 1,C 0,C 5) -0.44 -0.001253 0.73 0.29 55. D(H 7,C 2,C 1,H 6) 0.02 -0.000020 0.02 0.03 56. D(C 3,C 2,C 1,H 6) 179.97 0.000295 -0.25 179.72 57. D(C 3,C 2,C 1,C 0) 0.44 0.001360 -0.73 -0.29 58. D(H 7,C 2,C 1,C 0) -179.52 0.001045 -0.46 -179.98 59. D(C 10,C 3,C 2,H 7) -0.23 -0.000097 -0.11 -0.35 60. D(C 10,C 3,C 2,C 1) 179.81 -0.000413 0.16 179.96 61. D(C 4,C 3,C 2,H 7) -179.86 0.000501 -0.36 -180.22 62. D(C 4,C 3,C 2,C 1) 0.18 0.000185 -0.08 0.10 63. D(H 8,C 4,C 3,C 2) 179.46 -0.000822 0.29 179.75 64. D(C 5,C 4,C 3,C 10) 179.55 -0.001259 0.67 180.22 65. D(C 5,C 4,C 3,C 2) -0.80 -0.001831 0.91 0.10 66. D(H 8,C 4,C 3,C 10) -0.18 -0.000249 0.05 -0.13 67. D(H 9,C 5,C 4,H 8) -0.17 -0.000401 0.20 0.02 68. D(C 0,C 5,C 4,H 8) -179.45 0.000942 -0.29 -179.74 69. D(C 0,C 5,C 4,C 3) 0.81 0.001957 -0.91 -0.10 70. D(H 9,C 5,C 0,C 15) 0.24 0.000274 0.06 0.29 71. D(H 9,C 5,C 0,C 1) -179.45 0.000958 -0.40 -179.85 72. D(H 9,C 5,C 4,C 3) -179.91 0.000614 -0.42 -180.33 73. D(C 4,C 5,C 0,C 15) 179.51 -0.001074 0.55 180.06 74. D(C 4,C 5,C 0,C 1) -0.18 -0.000390 0.09 -0.09 75. D(H 12,C 10,C 3,C 4) -0.28 -0.000456 0.54 0.25 76. D(H 12,C 10,C 3,C 2) -179.91 0.000149 0.29 -179.61 77. D(C 11,C 10,C 3,C 4) 179.68 -0.000528 0.47 180.15 78. D(C 11,C 10,C 3,C 2) 0.05 0.000078 0.23 0.28 79. D(H 14,C 11,C 10,C 3) -0.03 -0.000022 -0.06 -0.09 80. D(H 13,C 11,C 10,H 12) -0.10 -0.000219 -0.09 -0.19 81. D(H 13,C 11,C 10,C 3) 179.94 -0.000144 -0.02 179.92 82. D(H 14,C 11,C 10,H 12) 179.93 -0.000097 -0.13 179.80 83. D(H 17,C 15,C 0,C 5) 179.82 0.000114 -0.14 179.68 84. D(H 17,C 15,C 0,C 1) -0.49 -0.000580 0.32 -0.17 85. D(C 16,C 15,C 0,C 5) -0.01 0.000152 -0.04 -0.05 86. D(C 16,C 15,C 0,C 1) 179.67 -0.000542 0.42 180.10 87. D(H 19,C 16,C 15,H 17) -179.92 -0.000083 0.12 -179.81 88. D(H 19,C 16,C 15,C 0) -0.09 -0.000122 -0.00 -0.10 89. D(H 18,C 16,C 15,H 17) 0.08 0.000044 0.06 0.14 90. D(H 18,C 16,C 15,C 0) 179.91 0.000005 -0.05 179.85 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435043 -0.047642 0.000964 C 0.737663 1.192400 -0.000288 C -0.663826 1.241498 0.001362 C -1.435048 0.047517 -0.001845 C -0.737708 -1.192531 -0.004690 C 0.663781 -1.241619 -0.002285 H 1.313628 2.128184 -0.002375 H -1.168512 2.216363 0.000014 H -1.313671 -2.128312 -0.002903 H 1.168436 -2.216501 0.000956 C -2.932917 0.043372 0.000494 C -3.737107 1.120737 0.000470 H -3.385850 -0.959665 0.004241 H -4.828480 1.015196 0.000938 H -3.351065 2.146594 0.000095 C 2.932920 -0.043310 0.002299 C 3.737197 -1.120594 0.001603 H 3.385733 0.959803 -0.000823 H 4.828593 -1.015010 0.000329 H 3.351190 -2.146481 0.001444 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711838 -0.090030 0.001822 1 C 6.0000 0 12.011 1.393982 2.253310 -0.000544 2 C 6.0000 0 12.011 -1.254450 2.346091 0.002574 3 C 6.0000 0 12.011 -2.711847 0.089794 -0.003487 4 C 6.0000 0 12.011 -1.394066 -2.253556 -0.008864 5 C 6.0000 0 12.011 1.254364 -2.346321 -0.004318 6 H 1.0000 0 1.008 2.482398 4.021686 -0.004488 7 H 1.0000 0 1.008 -2.208167 4.188320 0.000027 8 H 1.0000 0 1.008 -2.482479 -4.021928 -0.005485 9 H 1.0000 0 1.008 2.208024 -4.188579 0.001806 10 C 6.0000 0 12.011 -5.542410 0.081961 0.000933 11 C 6.0000 0 12.011 -7.062108 2.117887 0.000888 12 H 1.0000 0 1.008 -6.398328 -1.813504 0.008014 13 H 1.0000 0 1.008 -9.124505 1.918443 0.001772 14 H 1.0000 0 1.008 -6.332595 4.056474 0.000179 15 C 6.0000 0 12.011 5.542416 -0.081845 0.004345 16 C 6.0000 0 12.011 7.062278 -2.117617 0.003030 17 H 1.0000 0 1.008 6.398108 1.813765 -0.001554 18 H 1.0000 0 1.008 9.124718 -1.918091 0.000621 19 H 1.0000 0 1.008 6.332831 -4.056261 0.002729 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422689 0.000 0.000 C 2 1 0 1.402350 121.359 0.000 C 3 2 1 1.421402 120.853 359.709 C 4 3 2 1.422677 117.790 0.094 C 5 4 3 1.402351 121.357 0.099 H 2 1 3 1.098832 119.035 179.987 H 3 2 1 1.097758 119.377 180.019 H 5 4 3 1.098829 119.037 179.744 H 6 5 4 1.097762 119.375 179.667 C 4 3 2 1.497877 123.018 179.965 C 11 4 3 1.344410 126.581 0.280 H 11 4 3 1.100566 114.461 180.386 H 12 11 4 1.096465 121.216 179.917 H 12 11 4 1.096088 122.639 359.910 C 1 2 3 1.497884 119.187 180.140 C 16 1 2 1.344396 126.578 180.104 H 16 1 2 1.100584 114.460 359.827 H 17 16 1 1.096492 121.218 179.854 H 17 16 1 1.096104 122.636 359.905 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688493 0.000 0.000 C 2 1 0 2.650058 121.359 0.000 C 3 2 1 2.686060 120.853 359.709 C 4 3 2 2.688469 117.790 0.094 C 5 4 3 2.650059 121.357 0.099 H 2 1 3 2.076491 119.035 179.987 H 3 2 1 2.074462 119.377 180.019 H 5 4 3 2.076485 119.037 179.744 H 6 5 4 2.074469 119.375 179.667 C 4 3 2 2.830577 123.018 179.965 C 11 4 3 2.540566 126.581 0.280 H 11 4 3 2.079768 114.461 180.386 H 12 11 4 2.072018 121.216 179.917 H 12 11 4 2.071306 122.639 359.910 C 1 2 3 2.830591 119.187 180.140 C 16 1 2 2.540541 126.578 180.104 H 16 1 2 2.079803 114.460 359.827 H 17 16 1 2.072070 121.218 179.854 H 17 16 1 2.071336 122.636 359.905 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22547 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22547 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.05 (67.62%) Average number of basis functions per batch ... 44.23 (73.72%) Average number of large shells per batch ... 20.58 (76.09%) Average number of large basis fcns per batch ... 34.40 (77.77%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.92, 5.25 au Time for grid setup = 0.747 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04981070 -382.0498107020 0.001321 0.001321 0.004465 0.000259 *** Restarting incremental Fock matrix formation *** 1 -382.04980546 0.0000052399 0.000029 0.000285 0.000751 0.000029 2 -382.04980497 0.0000004880 0.000188 0.000399 0.000855 0.000029 3 -382.04980542 -0.0000004411 0.000068 0.000738 0.001318 0.000058 4 -382.04980367 0.0000017410 0.000302 0.000572 0.001230 0.000051 5 -382.04980545 -0.0000017732 0.000045 0.000751 0.000966 0.000044 6 -382.04980464 0.0000008039 0.000219 0.000594 0.000851 0.000036 7 -382.04980547 -0.0000008293 0.000017 0.000101 0.000125 0.000007 8 -382.04980546 0.0000000121 0.000038 0.000071 0.000090 0.000005 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87142 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87142 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.86 (62.14%) Average number of basis functions per batch ... 40.84 (68.07%) Average number of large shells per batch ... 18.31 (73.65%) Average number of large basis fcns per batch ... 30.91 (75.67%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.29, 2.43, 2.81 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000962867 Integrated number of electrons ... 70.000126465 Previous integrated no of electrons ... 69.996891548 Total Energy : -382.05076834 Eh -10396.12994 eV Last Energy change ... -1.4858e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1291e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 26 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050768343 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000025218 -0.000015833 0.001281849 2 C : -0.000005885 0.000007304 -0.000902799 3 C : -0.000043949 0.000016598 0.001922516 4 C : 0.000048061 -0.000021186 -0.000627679 5 C : -0.000007202 -0.000006241 -0.002062805 6 C : 0.000029417 -0.000014712 -0.000564462 7 H : -0.000007396 0.000002595 -0.000227773 8 H : -0.000006189 0.000003102 -0.000177520 9 H : 0.000009671 -0.000000510 0.000233962 10 H : 0.000002114 -0.000006852 0.000380042 11 C : 0.000029590 -0.000061503 0.000071793 12 C : -0.000022493 0.000082500 -0.000024658 13 H : -0.000011721 0.000015823 0.000422633 14 H : 0.000011103 -0.000013240 0.000056912 15 H : 0.000004610 -0.000012694 -0.000045768 16 C : -0.000027000 0.000055552 0.001021072 17 C : 0.000019665 -0.000053974 -0.000215981 18 H : 0.000001557 0.000001996 -0.000376188 19 H : 0.000004851 0.000018946 -0.000147784 20 H : -0.000003591 0.000002424 -0.000017146 Norm of the cartesian gradient ... 0.003588162 RMS gradient ... 0.000463230 MAX gradient ... 0.002062805 ------- TIMINGS ------- Total SCF gradient time ... 14.360 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.366 sec ( 65.2%) XC gradient .... 3.974 sec ( 27.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050768343 Eh Current gradient norm .... 0.003588162 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998621480 Lowest eigenvalues of augmented Hessian: -0.000078295 0.021330743 0.022871273 0.023319648 0.025931944 Length of the computed step .... 0.052561888 The final length of the internal step .... 0.052561888 Converting the step to cartesian space: Initial RMS(Int)= 0.0055405095 Transforming coordinates: Iter 0: RMS(Cart)= 0.0038539282 RMS(Int)= 2.7270390217 Iter 1: RMS(Cart)= 0.0000309233 RMS(Int)= 0.0000159395 Iter 2: RMS(Cart)= 0.0000001670 RMS(Int)= 0.0000001817 Iter 3: RMS(Cart)= 0.0000000019 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00010715 0.00000500 NO RMS gradient 0.00021481 0.00010000 NO MAX gradient 0.00068143 0.00030000 NO RMS step 0.00554051 0.00200000 NO MAX step 0.01573525 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.90 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000011 -0.0000 1.4227 2. B(C 2,C 1) 1.4024 -0.000024 -0.0000 1.4023 3. B(C 3,C 2) 1.4214 -0.000029 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000018 0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000005 0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000012 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000001 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000006 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000004 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000008 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000013 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000054 -0.0001 1.3443 13. B(H 12,C 10) 1.1006 -0.000010 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000011 0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000008 0.0000 1.0961 16. B(C 15,C 0) 1.4979 -0.000007 -0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000044 -0.0001 1.3443 18. B(H 17,C 15) 1.1006 0.000002 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000006 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000002 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.03 0.000000 0.02 123.05 22. A(C 1,C 0,C 15) 119.19 -0.000025 -0.01 119.18 23. A(C 1,C 0,C 5) 117.79 0.000024 -0.01 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000005 -0.00 119.60 25. A(C 0,C 1,C 2) 121.36 -0.000003 0.00 121.36 26. A(C 0,C 1,H 6) 119.04 0.000008 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000004 -0.01 119.76 28. A(C 1,C 2,H 7) 119.38 0.000013 -0.01 119.37 29. A(C 1,C 2,C 3) 120.85 -0.000018 0.01 120.86 30. A(C 2,C 3,C 4) 117.79 0.000040 -0.02 117.77 31. A(C 4,C 3,C 10) 119.19 0.000081 -0.01 119.18 32. A(C 2,C 3,C 10) 123.02 -0.000121 0.03 123.05 33. A(C 5,C 4,H 8) 119.61 0.000002 -0.00 119.60 34. A(C 3,C 4,H 8) 119.04 0.000016 -0.01 119.03 35. A(C 3,C 4,C 5) 121.36 -0.000022 0.01 121.37 36. A(C 4,C 5,H 9) 119.37 0.000010 -0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000014 -0.00 119.77 38. A(C 0,C 5,C 4) 120.85 -0.000024 0.01 120.86 39. A(C 11,C 10,H 12) 118.96 0.000016 0.01 118.97 40. A(C 3,C 10,H 12) 114.46 0.000055 -0.02 114.45 41. A(C 3,C 10,C 11) 126.58 -0.000072 0.00 126.58 42. A(H 13,C 11,H 14) 116.15 0.000014 -0.01 116.13 43. A(C 10,C 11,H 14) 122.64 -0.000005 -0.01 122.63 44. A(C 10,C 11,H 13) 121.22 -0.000009 0.02 121.24 45. A(C 16,C 15,H 17) 118.96 -0.000000 0.01 118.97 46. A(C 0,C 15,H 17) 114.46 0.000003 -0.02 114.44 47. A(C 0,C 15,C 16) 126.58 -0.000005 0.02 126.59 48. A(H 18,C 16,H 19) 116.15 0.000014 -0.01 116.14 49. A(C 15,C 16,H 19) 122.64 0.000004 -0.00 122.63 50. A(C 15,C 16,H 18) 121.22 -0.000018 0.01 121.23 51. D(H 6,C 1,C 0,C 5) -179.73 0.000323 -0.57 -180.30 52. D(C 2,C 1,C 0,C 15) -179.86 0.000322 -0.40 -180.26 53. D(H 6,C 1,C 0,C 15) 0.13 0.000034 -0.41 -0.29 54. D(C 2,C 1,C 0,C 5) 0.28 0.000611 -0.56 -0.27 55. D(H 7,C 2,C 1,H 6) 0.03 0.000011 -0.16 -0.13 56. D(C 3,C 2,C 1,H 6) 179.72 -0.000288 0.67 180.39 57. D(C 3,C 2,C 1,C 0) -0.29 -0.000578 0.65 0.36 58. D(H 7,C 2,C 1,C 0) -179.98 -0.000279 -0.17 -180.15 59. D(C 10,C 3,C 2,H 7) -0.35 -0.000508 0.81 0.46 60. D(C 10,C 3,C 2,C 1) 179.97 -0.000208 -0.02 179.95 61. D(C 4,C 3,C 2,H 7) 179.78 -0.000252 0.34 180.13 62. D(C 4,C 3,C 2,C 1) 0.09 0.000048 -0.48 -0.39 63. D(H 8,C 4,C 3,C 2) 179.74 -0.000245 0.90 180.65 64. D(C 5,C 4,C 3,C 10) -179.78 0.000681 -0.23 -180.01 65. D(C 5,C 4,C 3,C 2) 0.10 0.000435 0.22 0.32 66. D(H 8,C 4,C 3,C 10) -0.13 0.000001 0.46 0.32 67. D(H 9,C 5,C 4,H 8) 0.02 0.000112 0.08 0.11 68. D(C 0,C 5,C 4,H 8) -179.74 0.000288 -0.81 -180.55 69. D(C 0,C 5,C 4,C 3) -0.10 -0.000397 -0.13 -0.23 70. D(H 9,C 5,C 0,C 15) 0.29 0.000350 -0.76 -0.46 71. D(H 9,C 5,C 0,C 1) -179.86 0.000049 -0.61 -180.46 72. D(H 9,C 5,C 4,C 3) 179.67 -0.000573 0.77 180.43 73. D(C 4,C 5,C 0,C 15) -179.94 0.000174 0.14 -179.80 74. D(C 4,C 5,C 0,C 1) -0.09 -0.000127 0.29 0.20 75. D(H 12,C 10,C 3,C 4) 0.25 0.000320 -0.31 -0.06 76. D(H 12,C 10,C 3,C 2) -179.61 0.000579 -0.78 -180.40 77. D(C 11,C 10,C 3,C 4) -179.85 0.000109 -0.14 -179.99 78. D(C 11,C 10,C 3,C 2) 0.28 0.000368 -0.61 -0.33 79. D(H 14,C 11,C 10,C 3) -0.09 0.000209 0.08 -0.01 80. D(H 13,C 11,C 10,H 12) -0.19 -0.000054 0.34 0.15 81. D(H 13,C 11,C 10,C 3) 179.92 0.000166 0.17 180.08 82. D(H 14,C 11,C 10,H 12) 179.80 -0.000011 0.25 180.05 83. D(H 17,C 15,C 0,C 5) 179.68 -0.000458 0.71 180.39 84. D(H 17,C 15,C 0,C 1) -0.17 -0.000153 0.56 0.39 85. D(C 16,C 15,C 0,C 5) -0.05 -0.000037 0.00 -0.05 86. D(C 16,C 15,C 0,C 1) -179.90 0.000268 -0.14 -180.04 87. D(H 19,C 16,C 15,H 17) -179.81 0.000175 -0.39 -180.20 88. D(H 19,C 16,C 15,C 0) -0.09 -0.000263 0.36 0.27 89. D(H 18,C 16,C 15,H 17) 0.14 0.000083 -0.32 -0.18 90. D(H 18,C 16,C 15,C 0) 179.85 -0.000355 0.43 180.28 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435150 -0.047932 0.000620 C 0.737924 1.192193 -0.000633 C -0.663530 1.241560 -0.003562 C -1.435224 0.047865 0.002491 C -0.737957 -1.192265 0.003142 C 0.663520 -1.241674 0.004625 H 1.314043 2.127888 0.001096 H -1.167925 2.216579 -0.002036 H -1.314085 -2.127934 -0.002980 H 1.167880 -2.216685 -0.002073 C -2.933085 0.043448 0.000850 C -3.737509 1.120542 -0.000021 H -3.385585 -0.959816 -0.000786 H -4.828917 1.015098 0.000135 H -3.351612 2.146487 0.000612 C 2.933012 -0.043494 -0.002339 C 3.737624 -1.120458 -0.000766 H 3.385372 0.959817 0.001536 H 4.828991 -1.014754 0.001369 H 3.351914 -2.146464 -0.001281 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712041 -0.090578 0.001172 1 C 6.0000 0 12.011 1.394474 2.252919 -0.001196 2 C 6.0000 0 12.011 -1.253890 2.346209 -0.006731 3 C 6.0000 0 12.011 -2.712180 0.090451 0.004707 4 C 6.0000 0 12.011 -1.394537 -2.253054 0.005938 5 C 6.0000 0 12.011 1.253871 -2.346423 0.008740 6 H 1.0000 0 1.008 2.483181 4.021126 0.002072 7 H 1.0000 0 1.008 -2.207059 4.188727 -0.003848 8 H 1.0000 0 1.008 -2.483262 -4.021213 -0.005631 9 H 1.0000 0 1.008 2.206972 -4.188927 -0.003917 10 C 6.0000 0 12.011 -5.542726 0.082104 0.001606 11 C 6.0000 0 12.011 -7.062869 2.117517 -0.000040 12 H 1.0000 0 1.008 -6.397829 -1.813790 -0.001486 13 H 1.0000 0 1.008 -9.125330 1.918257 0.000255 14 H 1.0000 0 1.008 -6.333629 4.056272 0.001156 15 C 6.0000 0 12.011 5.542589 -0.082192 -0.004419 16 C 6.0000 0 12.011 7.063085 -2.117359 -0.001447 17 H 1.0000 0 1.008 6.397426 1.813790 0.002903 18 H 1.0000 0 1.008 9.125471 -1.917608 0.002587 19 H 1.0000 0 1.008 6.334199 -4.056229 -0.002421 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422686 0.000 0.000 C 2 1 0 1.402326 121.363 0.000 C 3 2 1 1.421427 120.863 0.370 C 4 3 2 1.422710 117.771 359.616 C 5 4 3 1.402348 121.366 0.317 H 2 1 3 1.098836 119.033 179.978 H 3 2 1 1.097761 119.370 179.855 H 5 4 3 1.098835 119.030 180.642 H 6 5 4 1.097757 119.370 180.429 C 4 3 2 1.497868 123.050 179.948 C 11 4 3 1.344333 126.585 359.668 H 11 4 3 1.100590 114.446 179.603 H 12 11 4 1.096489 121.236 180.083 H 12 11 4 1.096120 122.633 0.000 C 1 2 3 1.497871 119.176 179.733 C 16 1 2 1.344341 126.594 179.953 H 16 1 2 1.100580 114.438 0.394 H 17 16 1 1.096477 121.232 180.281 H 17 16 1 1.096111 122.633 0.266 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688488 0.000 0.000 C 2 1 0 2.650013 121.363 0.000 C 3 2 1 2.686109 120.863 0.370 C 4 3 2 2.688531 117.771 359.616 C 5 4 3 2.650054 121.366 0.317 H 2 1 3 2.076500 119.033 179.978 H 3 2 1 2.074467 119.370 179.855 H 5 4 3 2.076497 119.030 180.642 H 6 5 4 2.074460 119.370 180.429 C 4 3 2 2.830561 123.050 179.948 C 11 4 3 2.540422 126.585 359.668 H 11 4 3 2.079814 114.446 179.603 H 12 11 4 2.072064 121.236 180.083 H 12 11 4 2.071367 122.633 0.000 C 1 2 3 2.830566 119.176 179.733 C 16 1 2 2.540437 126.594 179.953 H 16 1 2 2.079796 114.438 0.394 H 17 16 1 2.072041 121.232 180.281 H 17 16 1 2.071350 122.633 0.266 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22543 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22543 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.21 (73.69%) Average number of large shells per batch ... 20.55 (76.00%) Average number of large basis fcns per batch ... 34.34 (77.67%) Maximum spatial batch extension ... 18.76, 20.50, 25.61 au Average spatial batch extension ... 3.27, 3.94, 5.19 au Time for grid setup = 0.743 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04981624 -382.0498162446 0.000712 0.000712 0.003335 0.000227 *** Restarting incremental Fock matrix formation *** 1 -382.04977303 0.0000432127 0.000005 0.000058 0.000108 0.000004 2 -382.04977302 0.0000000074 0.000029 0.000073 0.000133 0.000005 3 -382.04977303 -0.0000000060 0.000010 0.000059 0.000134 0.000006 4 -382.04977301 0.0000000165 0.000031 0.000100 0.000154 0.000006 5 -382.04977303 -0.0000000156 0.000015 0.000172 0.000197 0.000010 6 -382.04977299 0.0000000361 0.000039 0.000133 0.000151 0.000008 7 -382.04977303 -0.0000000387 0.000011 0.000074 0.000100 0.000006 8 -382.04977302 0.0000000145 0.000031 0.000055 0.000088 0.000005 9 -382.04977303 -0.0000000156 0.000004 0.000025 0.000032 0.000002 10 -382.04977303 0.0000000002 0.000007 0.000024 0.000022 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87143 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.86 (62.14%) Average number of basis functions per batch ... 40.85 (68.09%) Average number of large shells per batch ... 18.32 (73.69%) Average number of large basis fcns per batch ... 30.92 (75.69%) Maximum spatial batch extension ... 17.34, 20.21, 23.20 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000963887 Integrated number of electrons ... 70.000128038 Previous integrated no of electrons ... 69.996886376 Total Energy : -382.05073692 Eh -10396.12908 eV Last Energy change ... -5.4786e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1328e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050736921 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000031522 -0.000020968 -0.000297294 2 C : -0.000018483 0.000003115 0.000548794 3 C : 0.000051193 -0.000030451 -0.003415174 4 C : -0.000059845 0.000043363 0.002322360 5 C : 0.000018395 -0.000005799 0.000281478 6 C : -0.000013904 0.000000612 0.002703114 7 H : -0.000001446 0.000001744 0.000190844 8 H : -0.000000643 -0.000001054 0.000218061 9 H : 0.000000991 0.000002722 -0.000710817 10 H : -0.000008104 0.000007297 -0.000804242 11 C : -0.000024659 0.000000758 0.000244269 12 C : 0.000020024 -0.000050273 -0.000547328 13 H : 0.000003680 -0.000008614 -0.000185275 14 H : -0.000008867 0.000028996 0.000021287 15 H : 0.000008455 0.000001725 0.000078361 16 C : -0.000001914 -0.000030616 -0.001964179 17 C : 0.000012117 0.000048318 0.000659339 18 H : -0.000021937 0.000011632 0.000476170 19 H : -0.000002541 0.000000884 0.000242995 20 H : 0.000015890 -0.000003236 -0.000063568 Norm of the cartesian gradient ... 0.005574186 RMS gradient ... 0.000719624 MAX gradient ... 0.003415174 ------- TIMINGS ------- Total SCF gradient time ... 14.398 sec One electron gradient .... 0.157 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.365 sec ( 65.0%) XC gradient .... 4.005 sec ( 27.8%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050736921 Eh Current gradient norm .... 0.005574186 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999429954 Lowest eigenvalues of augmented Hessian: -0.000079524 0.021198837 0.023084228 0.025525634 0.025963692 Length of the computed step .... 0.033779684 The final length of the internal step .... 0.033779684 Converting the step to cartesian space: Initial RMS(Int)= 0.0035606913 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026670511 RMS(Int)= 1.9852224825 Iter 1: RMS(Cart)= 0.0000115058 RMS(Int)= 0.0000078142 Iter 2: RMS(Cart)= 0.0000000781 RMS(Int)= 0.0000000615 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00003142 0.00000500 NO RMS gradient 0.00025435 0.00010000 NO MAX gradient 0.00083150 0.00030000 NO RMS step 0.00356069 0.00200000 NO MAX step 0.01240939 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.71 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 -0.000013 -0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000036 0.0000 1.4023 3. B(C 3,C 2) 1.4214 -0.000003 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000027 -0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000022 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000028 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000001 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000000 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000004 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000001 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000023 0.0000 1.3443 13. B(H 12,C 10) 1.1006 0.000005 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000005 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000007 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000001 0.0000 1.4979 17. B(C 16,C 15) 1.3443 -0.000016 0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000002 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000003 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000000 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.05 0.000121 -0.01 123.04 22. A(C 1,C 0,C 15) 119.18 -0.000101 0.01 119.18 23. A(C 1,C 0,C 5) 117.78 -0.000020 0.00 117.78 24. A(C 2,C 1,H 6) 119.60 -0.000010 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000022 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000011 0.00 119.03 27. A(C 3,C 2,H 7) 119.76 -0.000015 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000014 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 0.000025 -0.00 120.86 30. A(C 2,C 3,C 4) 117.77 -0.000035 0.00 117.78 31. A(C 4,C 3,C 10) 119.18 0.000050 -0.00 119.18 32. A(C 2,C 3,C 10) 123.05 -0.000018 -0.00 123.05 33. A(C 5,C 4,H 8) 119.60 -0.000002 0.00 119.60 34. A(C 3,C 4,H 8) 119.03 -0.000010 0.00 119.03 35. A(C 3,C 4,C 5) 121.37 0.000010 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000005 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000002 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000005 -0.00 120.86 39. A(C 11,C 10,H 12) 118.97 0.000041 -0.01 118.96 40. A(C 3,C 10,H 12) 114.45 0.000031 0.00 114.45 41. A(C 3,C 10,C 11) 126.59 -0.000072 0.00 126.59 42. A(H 13,C 11,H 14) 116.13 -0.000017 0.01 116.14 43. A(C 10,C 11,H 14) 122.63 -0.000034 0.00 122.64 44. A(C 10,C 11,H 13) 121.24 0.000051 -0.01 121.23 45. A(C 16,C 15,H 17) 118.97 -0.000027 -0.00 118.96 46. A(C 0,C 15,H 17) 114.44 -0.000077 0.01 114.45 47. A(C 0,C 15,C 16) 126.59 0.000100 -0.01 126.59 48. A(H 18,C 16,H 19) 116.14 -0.000012 0.00 116.14 49. A(C 15,C 16,H 19) 122.63 0.000019 0.00 122.63 50. A(C 15,C 16,H 18) 121.23 -0.000007 -0.00 121.23 51. D(H 6,C 1,C 0,C 5) 179.71 -0.000216 0.13 179.84 52. D(C 2,C 1,C 0,C 15) 179.73 -0.000438 0.35 180.08 53. D(H 6,C 1,C 0,C 15) -0.29 -0.000258 0.23 -0.06 54. D(C 2,C 1,C 0,C 5) -0.27 -0.000396 0.25 -0.02 55. D(H 7,C 2,C 1,H 6) -0.12 -0.000182 0.17 0.05 56. D(C 3,C 2,C 1,H 6) -179.61 0.000421 -0.37 -179.98 57. D(C 3,C 2,C 1,C 0) 0.37 0.000602 -0.49 -0.12 58. D(H 7,C 2,C 1,C 0) 179.86 -0.000001 0.06 179.91 59. D(C 10,C 3,C 2,H 7) 0.46 0.000552 -0.41 0.06 60. D(C 10,C 3,C 2,C 1) 179.95 -0.000053 0.14 180.09 61. D(C 4,C 3,C 2,H 7) -179.87 0.000008 0.05 -179.82 62. D(C 4,C 3,C 2,C 1) -0.38 -0.000598 0.59 0.21 63. D(H 8,C 4,C 3,C 2) -179.36 0.000831 -0.71 -180.07 64. D(C 5,C 4,C 3,C 10) 180.00 -0.000101 -0.02 179.98 65. D(C 5,C 4,C 3,C 2) 0.32 0.000422 -0.47 -0.15 66. D(H 8,C 4,C 3,C 10) 0.32 0.000308 -0.27 0.06 67. D(H 9,C 5,C 4,H 8) 0.10 0.000138 -0.14 -0.04 68. D(C 0,C 5,C 4,H 8) 179.44 -0.000653 0.48 179.92 69. D(C 0,C 5,C 4,C 3) -0.23 -0.000241 0.24 0.00 70. D(H 9,C 5,C 0,C 15) -0.47 -0.000535 0.40 -0.06 71. D(H 9,C 5,C 0,C 1) 179.53 -0.000579 0.50 180.04 72. D(H 9,C 5,C 4,C 3) -179.57 0.000550 -0.38 -179.95 73. D(C 4,C 5,C 0,C 15) -179.80 0.000259 -0.22 -180.02 74. D(C 4,C 5,C 0,C 1) 0.20 0.000215 -0.12 0.08 75. D(H 12,C 10,C 3,C 4) -0.06 0.000008 -0.03 -0.09 76. D(H 12,C 10,C 3,C 2) 179.60 -0.000545 0.43 180.03 77. D(C 11,C 10,C 3,C 4) -180.00 0.000170 -0.10 -180.09 78. D(C 11,C 10,C 3,C 2) -0.33 -0.000382 0.36 0.03 79. D(H 14,C 11,C 10,C 3) -0.01 -0.000304 0.10 0.09 80. D(H 13,C 11,C 10,H 12) 0.15 0.000156 -0.11 0.04 81. D(H 13,C 11,C 10,C 3) -179.92 -0.000012 -0.04 -179.96 82. D(H 14,C 11,C 10,H 12) -179.95 -0.000135 0.03 -179.91 83. D(H 17,C 15,C 0,C 5) -179.61 0.000404 -0.28 -179.89 84. D(H 17,C 15,C 0,C 1) 0.39 0.000449 -0.38 0.01 85. D(C 16,C 15,C 0,C 5) -0.05 -0.000187 0.15 0.10 86. D(C 16,C 15,C 0,C 1) 179.95 -0.000142 0.05 180.00 87. D(H 19,C 16,C 15,H 17) 179.81 -0.000101 0.14 179.95 88. D(H 19,C 16,C 15,C 0) 0.27 0.000514 -0.31 -0.04 89. D(H 18,C 16,C 15,H 17) -0.18 -0.000145 0.17 -0.01 90. D(H 18,C 16,C 15,C 0) -179.72 0.000470 -0.28 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435179 -0.047718 -0.000799 C 0.737925 1.192384 -0.000535 C -0.663556 1.241667 0.000922 C -1.435129 0.047880 -0.000473 C -0.737838 -1.192205 0.001141 C 0.663635 -1.241510 0.000918 H 1.314014 2.128097 0.000831 H -1.168037 2.216636 0.002635 H -1.313929 -2.127916 0.001198 H 1.168096 -2.216490 0.001395 C -2.932999 0.043424 -0.000855 C -3.737526 1.120458 -0.000554 H -3.385532 -0.959823 -0.001391 H -4.828905 1.014747 -0.000197 H -3.351786 2.146451 -0.001397 C 2.933050 -0.043468 -0.000625 C 3.737394 -1.120644 -0.000840 H 3.385728 0.959705 -0.000119 H 4.828784 -1.015124 -0.000729 H 3.351433 -2.146550 -0.000526 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712095 -0.090174 -0.001510 1 C 6.0000 0 12.011 1.394476 2.253279 -0.001011 2 C 6.0000 0 12.011 -1.253938 2.346411 0.001742 3 C 6.0000 0 12.011 -2.712001 0.090480 -0.000894 4 C 6.0000 0 12.011 -1.394312 -2.252940 0.002157 5 C 6.0000 0 12.011 1.254089 -2.346114 0.001735 6 H 1.0000 0 1.008 2.483126 4.021520 0.001570 7 H 1.0000 0 1.008 -2.207270 4.188835 0.004979 8 H 1.0000 0 1.008 -2.482966 -4.021179 0.002263 9 H 1.0000 0 1.008 2.207381 -4.188558 0.002636 10 C 6.0000 0 12.011 -5.542566 0.082059 -0.001616 11 C 6.0000 0 12.011 -7.062901 2.117358 -0.001048 12 H 1.0000 0 1.008 -6.397728 -1.813802 -0.002629 13 H 1.0000 0 1.008 -9.125308 1.917595 -0.000372 14 H 1.0000 0 1.008 -6.333958 4.056205 -0.002639 15 C 6.0000 0 12.011 5.542662 -0.082143 -0.001181 16 C 6.0000 0 12.011 7.062651 -2.117711 -0.001587 17 H 1.0000 0 1.008 6.398098 1.813580 -0.000226 18 H 1.0000 0 1.008 9.125079 -1.918307 -0.001377 19 H 1.0000 0 1.008 6.333291 -4.056392 -0.000995 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422679 0.000 0.000 C 2 1 0 1.402348 121.361 0.000 C 3 2 1 1.421428 120.861 359.875 C 4 3 2 1.422683 117.776 0.206 C 5 4 3 1.402340 121.364 359.852 H 2 1 3 1.098835 119.034 179.861 H 3 2 1 1.097756 119.373 179.907 H 5 4 3 1.098834 119.032 179.935 H 6 5 4 1.097755 119.372 180.048 C 4 3 2 1.497877 123.046 180.084 C 11 4 3 1.344346 126.589 0.031 H 11 4 3 1.100586 114.449 180.034 H 12 11 4 1.096486 121.227 180.042 H 12 11 4 1.096111 122.636 0.088 C 1 2 3 1.497877 119.185 180.077 C 16 1 2 1.344350 126.587 180.000 H 16 1 2 1.100579 114.450 0.000 H 17 16 1 1.096479 121.227 179.997 H 17 16 1 1.096106 122.634 359.960 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688474 0.000 0.000 C 2 1 0 2.650053 121.361 0.000 C 3 2 1 2.686109 120.861 359.875 C 4 3 2 2.688481 117.776 0.206 C 5 4 3 2.650039 121.364 359.852 H 2 1 3 2.076497 119.034 179.861 H 3 2 1 2.074458 119.373 179.907 H 5 4 3 2.076496 119.032 179.935 H 6 5 4 2.074456 119.372 180.048 C 4 3 2 2.830577 123.046 180.084 C 11 4 3 2.540445 126.589 0.031 H 11 4 3 2.079806 114.449 180.034 H 12 11 4 2.072059 121.227 180.042 H 12 11 4 2.071349 122.636 0.088 C 1 2 3 2.830578 119.185 180.077 C 16 1 2 2.540453 126.587 180.000 H 16 1 2 2.079793 114.450 0.000 H 17 16 1 2.072045 121.227 179.997 H 17 16 1 2.071341 122.634 359.960 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.005 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.014 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22548 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22548 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.02 (67.56%) Average number of basis functions per batch ... 44.18 (73.64%) Average number of large shells per batch ... 20.56 (76.07%) Average number of large basis fcns per batch ... 34.35 (77.75%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.94, 5.21 au Time for grid setup = 0.733 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04982943 -382.0498294314 0.000748 0.000748 0.002478 0.000158 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87143 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.12%) Average number of basis functions per batch ... 40.83 (68.05%) Average number of large shells per batch ... 18.31 (73.69%) Average number of large basis fcns per batch ... 30.91 (75.72%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000963531 Integrated number of electrons ... 70.000127620 Previous integrated no of electrons ... 69.996888086 Total Energy : -382.05079751 Eh -10396.13073 eV Last Energy change ... -4.5461e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8459e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 10 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050797508 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000007315 0.000009429 -0.000743322 2 C : -0.000000901 -0.000000325 -0.000615401 3 C : 0.000020611 -0.000010123 0.000865408 4 C : -0.000027114 0.000025042 -0.001013918 5 C : 0.000014258 0.000007669 0.000638958 6 C : -0.000009016 0.000007450 0.000461095 7 H : -0.000000889 0.000000816 0.000165039 8 H : -0.000000058 -0.000004807 0.000183336 9 H : -0.000000358 -0.000000858 -0.000001685 10 H : -0.000000898 0.000003248 0.000048022 11 C : 0.000004924 0.000006695 -0.000149190 12 C : -0.000000748 -0.000031478 0.000216586 13 H : 0.000006951 -0.000009355 -0.000057387 14 H : -0.000003543 -0.000009551 0.000038163 15 H : -0.000013711 0.000003365 -0.000094781 16 C : 0.000017311 0.000002201 0.000104255 17 C : -0.000009774 0.000008500 -0.000154727 18 H : 0.000006913 -0.000003342 0.000056919 19 H : 0.000001302 -0.000012234 0.000014869 20 H : -0.000012490 0.000007509 0.000038000 Norm of the cartesian gradient ... 0.001876091 RMS gradient ... 0.000242202 MAX gradient ... 0.001013918 ------- TIMINGS ------- Total SCF gradient time ... 14.290 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.360 sec ( 65.5%) XC gradient .... 3.912 sec ( 27.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050797508 Eh Current gradient norm .... 0.001876091 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999408898 Lowest eigenvalues of augmented Hessian: -0.000027979 0.019964958 0.023054331 0.025285413 0.025957131 Length of the computed step .... 0.034398433 The final length of the internal step .... 0.034398433 Converting the step to cartesian space: Initial RMS(Int)= 0.0036259132 Transforming coordinates: Iter 0: RMS(Cart)= 0.0040692652 RMS(Int)= 2.4759354120 Iter 1: RMS(Cart)= 0.0000154061 RMS(Int)= 0.0000083925 Iter 2: RMS(Cart)= 0.0000000854 RMS(Int)= 0.0000000680 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00006059 0.00000500 NO RMS gradient 0.00010610 0.00010000 NO MAX gradient 0.00045665 0.00030000 NO RMS step 0.00362591 0.00200000 NO MAX step 0.01202679 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.02 Max(Dihed) 0.69 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000010 -0.0000 1.4227 2. B(C 2,C 1) 1.4023 0.000033 -0.0000 1.4023 3. B(C 3,C 2) 1.4214 0.000024 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 -0.000020 -0.0000 1.4227 5. B(C 5,C 0) 1.4214 -0.000019 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000036 0.0000 1.4024 7. B(H 6,C 1) 1.0988 0.000000 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000004 0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000001 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000003 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000004 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000014 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000004 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000003 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000001 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000001 0.0000 1.4979 17. B(C 16,C 15) 1.3444 -0.000011 0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000002 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000001 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000000 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.04 -0.000079 0.00 123.04 22. A(C 1,C 0,C 15) 119.18 0.000088 -0.01 119.18 23. A(C 1,C 0,C 5) 117.78 -0.000010 0.00 117.78 24. A(C 2,C 1,H 6) 119.61 0.000005 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000010 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 0.000004 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 -0.000001 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 0.000000 0.00 119.38 29. A(C 1,C 2,C 3) 120.86 0.000001 -0.00 120.86 30. A(C 2,C 3,C 4) 117.78 -0.000020 0.01 117.78 31. A(C 4,C 3,C 10) 119.18 -0.000096 0.02 119.19 32. A(C 2,C 3,C 10) 123.05 0.000116 -0.02 123.02 33. A(C 5,C 4,H 8) 119.60 -0.000008 0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000011 0.00 119.04 35. A(C 3,C 4,C 5) 121.36 0.000020 -0.01 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000010 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000008 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000018 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000032 -0.00 118.96 40. A(C 3,C 10,H 12) 114.45 -0.000050 0.01 114.46 41. A(C 3,C 10,C 11) 126.59 0.000083 -0.01 126.58 42. A(H 13,C 11,H 14) 116.14 -0.000005 0.01 116.14 43. A(C 10,C 11,H 14) 122.64 0.000022 -0.00 122.64 44. A(C 10,C 11,H 13) 121.23 -0.000017 -0.01 121.22 45. A(C 16,C 15,H 17) 118.96 0.000033 -0.01 118.96 46. A(C 0,C 15,H 17) 114.45 0.000052 0.00 114.45 47. A(C 0,C 15,C 16) 126.59 -0.000086 0.00 126.59 48. A(H 18,C 16,H 19) 116.14 -0.000000 0.00 116.14 49. A(C 15,C 16,H 19) 122.63 -0.000031 0.01 122.64 50. A(C 15,C 16,H 18) 121.23 0.000032 -0.01 121.22 51. D(H 6,C 1,C 0,C 5) 179.84 -0.000273 0.69 180.53 52. D(C 2,C 1,C 0,C 15) -179.92 0.000126 -0.12 -180.05 53. D(H 6,C 1,C 0,C 15) -0.06 -0.000060 0.25 0.19 54. D(C 2,C 1,C 0,C 5) -0.02 -0.000087 0.32 0.30 55. D(H 7,C 2,C 1,H 6) 0.05 0.000090 -0.06 -0.01 56. D(C 3,C 2,C 1,H 6) -179.99 -0.000086 -0.09 -180.08 57. D(C 3,C 2,C 1,C 0) -0.12 -0.000273 0.28 0.15 58. D(H 7,C 2,C 1,C 0) 179.91 -0.000097 0.31 180.22 59. D(C 10,C 3,C 2,H 7) 0.05 0.000055 -0.22 -0.17 60. D(C 10,C 3,C 2,C 1) -179.92 0.000232 -0.19 -180.10 61. D(C 4,C 3,C 2,H 7) -179.83 0.000280 -0.65 -180.48 62. D(C 4,C 3,C 2,C 1) 0.21 0.000457 -0.62 -0.41 63. D(H 8,C 4,C 3,C 2) 179.93 -0.000195 0.06 179.99 64. D(C 5,C 4,C 3,C 10) 179.97 -0.000076 -0.10 179.87 65. D(C 5,C 4,C 3,C 2) -0.15 -0.000292 0.34 0.19 66. D(H 8,C 4,C 3,C 10) 0.05 0.000021 -0.38 -0.33 67. D(H 9,C 5,C 4,H 8) -0.04 -0.000052 -0.01 -0.04 68. D(C 0,C 5,C 4,H 8) 179.92 -0.000160 0.55 180.47 69. D(C 0,C 5,C 4,C 3) 0.01 -0.000062 0.27 0.27 70. D(H 9,C 5,C 0,C 15) -0.06 -0.000077 0.41 0.35 71. D(H 9,C 5,C 0,C 1) -179.96 0.000145 -0.03 -179.99 72. D(H 9,C 5,C 4,C 3) -179.95 0.000046 -0.29 -180.24 73. D(C 4,C 5,C 0,C 15) 179.98 0.000031 -0.15 179.83 74. D(C 4,C 5,C 0,C 1) 0.08 0.000253 -0.59 -0.51 75. D(H 12,C 10,C 3,C 4) -0.09 -0.000152 0.23 0.14 76. D(H 12,C 10,C 3,C 2) -179.97 0.000076 -0.20 -180.16 77. D(C 11,C 10,C 3,C 4) 179.91 -0.000177 0.28 180.18 78. D(C 11,C 10,C 3,C 2) 0.03 0.000051 -0.15 -0.12 79. D(H 14,C 11,C 10,C 3) 0.09 0.000101 -0.19 -0.10 80. D(H 13,C 11,C 10,H 12) 0.04 0.000002 -0.12 -0.08 81. D(H 13,C 11,C 10,C 3) -179.96 0.000029 -0.17 -180.13 82. D(H 14,C 11,C 10,H 12) -179.91 0.000074 -0.13 -180.05 83. D(H 17,C 15,C 0,C 5) -179.89 0.000174 -0.61 -180.49 84. D(H 17,C 15,C 0,C 1) 0.01 -0.000051 -0.16 -0.15 85. D(C 16,C 15,C 0,C 5) 0.10 0.000152 -0.35 -0.24 86. D(C 16,C 15,C 0,C 1) -180.00 -0.000073 0.09 -179.91 87. D(H 19,C 16,C 15,H 17) 179.95 -0.000050 0.17 180.12 88. D(H 19,C 16,C 15,C 0) -0.04 -0.000027 -0.10 -0.14 89. D(H 18,C 16,C 15,H 17) -0.01 0.000020 0.10 0.08 90. D(H 18,C 16,C 15,C 0) 180.00 0.000043 -0.17 179.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.434999 -0.047870 0.001915 C 0.737687 1.192188 0.000717 C -0.663785 1.241373 -0.001111 C -1.435162 0.047489 0.001640 C -0.737879 -1.192590 -0.002576 C 0.663623 -1.241765 -0.005295 H 1.313719 2.127928 -0.002675 H -1.168369 2.216280 -0.005813 H -1.313907 -2.128336 -0.000308 H 1.168208 -2.216683 -0.004489 C -2.933037 0.043434 0.001915 C -3.737114 1.120843 0.002003 H -3.386023 -0.959596 0.001204 H -4.828516 1.015497 0.000106 H -3.350929 2.146656 0.003481 C 2.932876 -0.043394 0.003057 C 3.737481 -1.120402 0.002381 H 3.385435 0.959833 0.000257 H 4.828834 -1.014454 0.000497 H 3.351859 -2.146431 0.003092 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711755 -0.090461 0.003620 1 C 6.0000 0 12.011 1.394027 2.252908 0.001354 2 C 6.0000 0 12.011 -1.254372 2.345855 -0.002100 3 C 6.0000 0 12.011 -2.712064 0.089741 0.003100 4 C 6.0000 0 12.011 -1.394390 -2.253669 -0.004868 5 C 6.0000 0 12.011 1.254066 -2.346595 -0.010005 6 H 1.0000 0 1.008 2.482569 4.021201 -0.005054 7 H 1.0000 0 1.008 -2.207898 4.188163 -0.010985 8 H 1.0000 0 1.008 -2.482924 -4.021971 -0.000582 9 H 1.0000 0 1.008 2.207594 -4.188924 -0.008482 10 C 6.0000 0 12.011 -5.542638 0.082078 0.003619 11 C 6.0000 0 12.011 -7.062122 2.118087 0.003786 12 H 1.0000 0 1.008 -6.398655 -1.813373 0.002276 13 H 1.0000 0 1.008 -9.124572 1.919012 0.000201 14 H 1.0000 0 1.008 -6.332337 4.056591 0.006578 15 C 6.0000 0 12.011 5.542333 -0.082004 0.005777 16 C 6.0000 0 12.011 7.062816 -2.117254 0.004499 17 H 1.0000 0 1.008 6.397544 1.813822 0.000486 18 H 1.0000 0 1.008 9.125173 -1.917039 0.000940 19 H 1.0000 0 1.008 6.334095 -4.056168 0.005843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422669 0.000 0.000 C 2 1 0 1.402336 121.360 0.000 C 3 2 1 1.421404 120.857 0.163 C 4 3 2 1.422680 117.784 359.596 C 5 4 3 1.402368 121.358 0.188 H 2 1 3 1.098833 119.034 180.233 H 3 2 1 1.097758 119.375 180.229 H 5 4 3 1.098832 119.035 179.985 H 6 5 4 1.097758 119.374 179.758 C 4 3 2 1.497881 123.022 179.906 C 11 4 3 1.344377 126.579 359.878 H 11 4 3 1.100575 114.460 179.829 H 12 11 4 1.096476 121.221 179.871 H 12 11 4 1.096099 122.636 359.900 C 1 2 3 1.497884 119.179 179.965 C 16 1 2 1.344372 126.591 180.099 H 16 1 2 1.100583 114.451 359.851 H 17 16 1 1.096485 121.218 179.827 H 17 16 1 1.096103 122.639 359.862 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688455 0.000 0.000 C 2 1 0 2.650031 121.360 0.000 C 3 2 1 2.686064 120.857 0.163 C 4 3 2 2.688476 117.784 359.596 C 5 4 3 2.650091 121.358 0.188 H 2 1 3 2.076493 119.034 180.233 H 3 2 1 2.074461 119.375 180.229 H 5 4 3 2.076492 119.035 179.985 H 6 5 4 2.074462 119.374 179.758 C 4 3 2 2.830584 123.022 179.906 C 11 4 3 2.540504 126.579 359.878 H 11 4 3 2.079785 114.460 179.829 H 12 11 4 2.072039 121.221 179.871 H 12 11 4 2.071326 122.636 359.900 C 1 2 3 2.830591 119.179 179.965 C 16 1 2 2.540495 126.591 180.099 H 16 1 2 2.079800 114.451 359.851 H 17 16 1 2.072056 121.218 179.827 H 17 16 1 2.071334 122.639 359.862 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.011 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22548 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22548 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.01 (67.53%) Average number of basis functions per batch ... 44.17 (73.62%) Average number of large shells per batch ... 20.56 (76.11%) Average number of large basis fcns per batch ... 34.36 (77.78%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.93, 5.25 au Time for grid setup = 0.730 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04981889 -382.0498188890 0.000443 0.000443 0.002730 0.000183 *** Restarting incremental Fock matrix formation *** 1 -382.04977417 0.0000447177 0.000005 0.000080 0.000162 0.000006 2 -382.04977415 0.0000000221 0.000041 0.000090 0.000173 0.000006 3 -382.04977417 -0.0000000210 0.000011 0.000130 0.000251 0.000010 4 -382.04977412 0.0000000506 0.000062 0.000137 0.000217 0.000009 5 -382.04977417 -0.0000000514 0.000005 0.000081 0.000094 0.000005 6 -382.04977416 0.0000000066 0.000018 0.000057 0.000061 0.000003 7 -382.04977417 -0.0000000068 0.000005 0.000043 0.000048 0.000003 8 -382.04977417 0.0000000031 0.000015 0.000031 0.000039 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87144 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.07%) Average number of basis functions per batch ... 40.80 (68.00%) Average number of large shells per batch ... 18.33 (73.82%) Average number of large basis fcns per batch ... 30.93 (75.81%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.29, 2.46, 2.82 au Final grid set up in 3.5 sec Final integration ... done ( 3.4 sec) Change in XC energy ... -0.000963122 Integrated number of electrons ... 70.000126953 Previous integrated no of electrons ... 69.996890179 Total Energy : -382.05073729 Eh -10396.12909 eV Last Energy change ... -3.2383e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0177e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050737294 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000021570 -0.000032048 0.002767463 2 C : -0.000005043 -0.000003500 0.000635147 3 C : -0.000015913 0.000001311 -0.001181781 4 C : 0.000027626 -0.000035928 0.002465910 5 C : -0.000018240 -0.000000809 -0.000674777 6 C : 0.000027405 -0.000000162 -0.003662451 7 H : -0.000003119 0.000000156 -0.000398099 8 H : -0.000003495 -0.000000203 -0.000519495 9 H : 0.000004907 -0.000000924 0.000270500 10 H : -0.000000644 -0.000000908 0.000143378 11 C : -0.000021962 -0.000048178 0.000041623 12 C : 0.000016671 0.000049574 0.000084195 13 H : -0.000027925 0.000018336 -0.000088942 14 H : 0.000000521 0.000023150 -0.000218095 15 H : 0.000035164 -0.000017327 0.000160051 16 C : -0.000041096 -0.000002129 0.000896834 17 C : 0.000033492 -0.000002559 -0.000245248 18 H : -0.000017161 0.000012170 -0.000337851 19 H : -0.000002376 0.000046330 -0.000216567 20 H : 0.000032510 -0.000006001 0.000078014 Norm of the cartesian gradient ... 0.005574249 RMS gradient ... 0.000719632 MAX gradient ... 0.003662451 ------- TIMINGS ------- Total SCF gradient time ... 14.498 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.367 sec ( 64.6%) XC gradient .... 3.996 sec ( 27.6%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050737294 Eh Current gradient norm .... 0.005574249 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999637658 Lowest eigenvalues of augmented Hessian: -0.000074183 0.022207853 0.025073412 0.025776085 0.026021124 Length of the computed step .... 0.026927281 The final length of the internal step .... 0.026927281 Converting the step to cartesian space: Initial RMS(Int)= 0.0028383846 Transforming coordinates: Iter 0: RMS(Cart)= 0.0030157324 RMS(Int)= 1.6212098810 Iter 1: RMS(Cart)= 0.0000111497 RMS(Int)= 0.0000051440 Iter 2: RMS(Cart)= 0.0000000548 RMS(Int)= 0.0000000411 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00006021 0.00000500 NO RMS gradient 0.00031313 0.00010000 NO MAX gradient 0.00116576 0.00030000 NO RMS step 0.00283838 0.00200000 NO MAX step 0.01064655 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.61 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 -0.000046 0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000095 0.0000 1.4023 3. B(C 3,C 2) 1.4214 -0.000060 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000045 0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000052 -0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000098 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000004 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000001 0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000005 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000018 -0.0000 1.3444 13. B(H 12,C 10) 1.1006 -0.000007 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000003 0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000001 0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000003 -0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000013 -0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000003 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000001 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000003 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.04 0.000227 -0.00 123.03 22. A(C 1,C 0,C 15) 119.18 -0.000235 0.00 119.18 23. A(C 1,C 0,C 5) 117.78 0.000005 -0.00 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000017 -0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000032 0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000016 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 -0.000011 -0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000008 -0.00 119.37 29. A(C 1,C 2,C 3) 120.86 0.000019 0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000011 -0.00 117.78 31. A(C 4,C 3,C 10) 119.19 0.000255 -0.01 119.18 32. A(C 2,C 3,C 10) 123.02 -0.000269 0.01 123.03 33. A(C 5,C 4,H 8) 119.61 0.000013 -0.00 119.61 34. A(C 3,C 4,H 8) 119.04 0.000019 -0.00 119.03 35. A(C 3,C 4,C 5) 121.36 -0.000033 0.00 121.36 36. A(C 4,C 5,H 9) 119.37 0.000017 -0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000023 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000046 0.00 120.86 39. A(C 11,C 10,H 12) 118.96 0.000091 0.00 118.96 40. A(C 3,C 10,H 12) 114.46 0.000163 -0.01 114.45 41. A(C 3,C 10,C 11) 126.58 -0.000255 0.01 126.59 42. A(H 13,C 11,H 14) 116.14 0.000009 -0.00 116.14 43. A(C 10,C 11,H 14) 122.64 -0.000073 0.00 122.64 44. A(C 10,C 11,H 13) 121.22 0.000063 0.00 121.22 45. A(C 16,C 15,H 17) 118.96 -0.000095 0.00 118.96 46. A(C 0,C 15,H 17) 114.45 -0.000136 -0.00 114.45 47. A(C 0,C 15,C 16) 126.59 0.000229 -0.00 126.59 48. A(H 18,C 16,H 19) 116.14 0.000008 -0.00 116.14 49. A(C 15,C 16,H 19) 122.64 0.000074 -0.00 122.64 50. A(C 15,C 16,H 18) 121.22 -0.000082 0.01 121.22 51. D(H 6,C 1,C 0,C 5) -179.47 0.000896 -0.50 -179.97 52. D(C 2,C 1,C 0,C 15) 179.97 -0.000081 0.00 179.97 53. D(H 6,C 1,C 0,C 15) 0.20 0.000222 -0.11 0.09 54. D(C 2,C 1,C 0,C 5) 0.30 0.000592 -0.38 -0.09 55. D(H 7,C 2,C 1,H 6) -0.01 -0.000033 -0.03 -0.04 56. D(C 3,C 2,C 1,H 6) 179.93 0.000196 0.01 179.94 57. D(C 3,C 2,C 1,C 0) 0.16 0.000501 -0.10 0.06 58. D(H 7,C 2,C 1,C 0) -179.77 0.000272 -0.15 -179.92 59. D(C 10,C 3,C 2,H 7) -0.16 -0.000118 0.09 -0.07 60. D(C 10,C 3,C 2,C 1) 179.91 -0.000348 0.05 179.95 61. D(C 4,C 3,C 2,H 7) 179.53 -0.000780 0.41 179.94 62. D(C 4,C 3,C 2,C 1) -0.40 -0.001010 0.36 -0.04 63. D(H 8,C 4,C 3,C 2) 179.99 0.000308 -0.03 179.96 64. D(C 5,C 4,C 3,C 10) 179.89 -0.000202 0.17 180.06 65. D(C 5,C 4,C 3,C 2) 0.19 0.000435 -0.13 0.05 66. D(H 8,C 4,C 3,C 10) -0.31 -0.000329 0.28 -0.03 67. D(H 9,C 5,C 4,H 8) -0.04 -0.000093 0.08 0.04 68. D(C 0,C 5,C 4,H 8) -179.52 0.000791 -0.46 -179.99 69. D(C 0,C 5,C 4,C 3) 0.27 0.000663 -0.35 -0.08 70. D(H 9,C 5,C 0,C 15) 0.35 0.000425 -0.33 0.02 71. D(H 9,C 5,C 0,C 1) -179.99 -0.000278 0.06 -179.93 72. D(H 9,C 5,C 4,C 3) 179.76 -0.000221 0.19 179.95 73. D(C 4,C 5,C 0,C 15) 179.83 -0.000463 0.22 180.05 74. D(C 4,C 5,C 0,C 1) -0.51 -0.001166 0.61 0.10 75. D(H 12,C 10,C 3,C 4) 0.14 0.000268 -0.10 0.04 76. D(H 12,C 10,C 3,C 2) 179.83 -0.000403 0.21 180.04 77. D(C 11,C 10,C 3,C 4) -179.81 0.000417 -0.15 -179.96 78. D(C 11,C 10,C 3,C 2) -0.12 -0.000255 0.16 0.04 79. D(H 14,C 11,C 10,C 3) -0.10 -0.000138 0.05 -0.05 80. D(H 13,C 11,C 10,H 12) -0.08 -0.000130 0.07 -0.01 81. D(H 13,C 11,C 10,C 3) 179.87 -0.000284 0.12 179.99 82. D(H 14,C 11,C 10,H 12) 179.95 0.000016 -0.00 179.95 83. D(H 17,C 15,C 0,C 5) 179.50 -0.000712 0.52 180.02 84. D(H 17,C 15,C 0,C 1) -0.15 0.000000 0.12 -0.03 85. D(C 16,C 15,C 0,C 5) -0.25 -0.000326 0.25 -0.00 86. D(C 16,C 15,C 0,C 1) -179.90 0.000386 -0.15 -180.05 87. D(H 19,C 16,C 15,H 17) -179.88 0.000054 -0.10 -179.98 88. D(H 19,C 16,C 15,C 0) -0.14 -0.000347 0.19 0.05 89. D(H 18,C 16,C 15,H 17) 0.08 0.000023 -0.09 -0.00 90. D(H 18,C 16,C 15,C 0) 179.83 -0.000379 0.20 180.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435106 -0.047747 -0.000112 C 0.737824 1.192342 0.000767 C -0.663659 1.241577 0.000077 C -1.435111 0.047723 -0.000253 C -0.737832 -1.192366 -0.000760 C 0.663653 -1.241603 0.000173 H 1.313884 2.128071 -0.000028 H -1.168200 2.216519 -0.000573 H -1.313894 -2.128094 -0.000308 H 1.168187 -2.216549 0.000627 C -2.932984 0.043438 0.000058 C -3.737363 1.120607 -0.000135 H -3.385678 -0.959728 0.000514 H -4.828742 1.014982 0.000000 H -3.351490 2.146543 0.000240 C 2.932980 -0.043433 -0.000187 C 3.737385 -1.120580 0.000054 H 3.385645 0.959749 -0.000003 H 4.828766 -1.014931 0.000365 H 3.351523 -2.146523 -0.000518 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711958 -0.090228 -0.000211 1 C 6.0000 0 12.011 1.394286 2.253199 0.001450 2 C 6.0000 0 12.011 -1.254134 2.346241 0.000146 3 C 6.0000 0 12.011 -2.711967 0.090183 -0.000477 4 C 6.0000 0 12.011 -1.394300 -2.253246 -0.001437 5 C 6.0000 0 12.011 1.254122 -2.346289 0.000326 6 H 1.0000 0 1.008 2.482880 4.021472 -0.000052 7 H 1.0000 0 1.008 -2.207579 4.188614 -0.001083 8 H 1.0000 0 1.008 -2.482900 -4.021514 -0.000582 9 H 1.0000 0 1.008 2.207553 -4.188670 0.001186 10 C 6.0000 0 12.011 -5.542536 0.082087 0.000110 11 C 6.0000 0 12.011 -7.062592 2.117641 -0.000256 12 H 1.0000 0 1.008 -6.398003 -1.813623 0.000971 13 H 1.0000 0 1.008 -9.125001 1.918038 0.000001 14 H 1.0000 0 1.008 -6.333398 4.056379 0.000454 15 C 6.0000 0 12.011 5.542529 -0.082076 -0.000353 16 C 6.0000 0 12.011 7.062635 -2.117590 0.000103 17 H 1.0000 0 1.008 6.397942 1.813663 -0.000006 18 H 1.0000 0 1.008 9.125046 -1.917941 0.000690 19 H 1.0000 0 1.008 6.333460 -4.056340 -0.000980 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422681 0.000 0.000 C 2 1 0 1.402348 121.360 0.000 C 3 2 1 1.421417 120.858 0.060 C 4 3 2 1.422681 117.782 359.959 C 5 4 3 1.402349 121.360 0.053 H 2 1 3 1.098833 119.034 180.122 H 3 2 1 1.097759 119.374 180.082 H 5 4 3 1.098833 119.034 179.957 H 6 5 4 1.097759 119.374 179.947 C 4 3 2 1.497879 123.034 179.952 C 11 4 3 1.344366 126.587 0.043 H 11 4 3 1.100579 114.452 180.044 H 12 11 4 1.096479 121.223 179.992 H 12 11 4 1.096104 122.637 359.950 C 1 2 3 1.497880 119.183 179.962 C 16 1 2 1.344364 126.587 179.946 H 16 1 2 1.100582 114.451 359.973 H 17 16 1 1.096483 121.223 180.024 H 17 16 1 1.096106 122.636 0.053 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688478 0.000 0.000 C 2 1 0 2.650054 121.360 0.000 C 3 2 1 2.686089 120.858 0.060 C 4 3 2 2.688477 117.782 359.959 C 5 4 3 2.650056 121.360 0.053 H 2 1 3 2.076494 119.034 180.122 H 3 2 1 2.074463 119.374 180.082 H 5 4 3 2.076493 119.034 179.957 H 6 5 4 2.074464 119.374 179.947 C 4 3 2 2.830580 123.034 179.952 C 11 4 3 2.540483 126.587 0.043 H 11 4 3 2.079793 114.452 180.044 H 12 11 4 2.072044 121.223 179.992 H 12 11 4 2.071336 122.637 359.950 C 1 2 3 2.830583 119.183 179.962 C 16 1 2 2.540479 126.587 179.946 H 16 1 2 2.079798 114.451 359.973 H 17 16 1 2.072052 121.223 180.024 H 17 16 1 2.071340 122.636 0.053 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.61%) Average number of basis functions per batch ... 44.22 (73.70%) Average number of large shells per batch ... 20.55 (75.97%) Average number of large basis fcns per batch ... 34.34 (77.66%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.21 au Time for grid setup = 0.747 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983017 -382.0498301709 0.000629 0.000629 0.002467 0.000148 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87146 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87146 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.82 (62.06%) Average number of basis functions per batch ... 40.79 (67.99%) Average number of large shells per batch ... 18.29 (73.67%) Average number of large basis fcns per batch ... 30.88 (75.69%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 2.0 sec) Change in XC energy ... -0.000963217 Integrated number of electrons ... 70.000127344 Previous integrated no of electrons ... 69.996889858 Total Energy : -382.05080290 Eh -10396.13088 eV Last Energy change ... -9.5083e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0126e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 9 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050802896 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000002745 -0.000005152 -0.000415316 2 C : -0.000000569 0.000000353 0.000664963 3 C : -0.000004619 0.000000089 -0.000078724 4 C : 0.000003921 0.000000916 0.000002832 5 C : -0.000000215 -0.000000673 -0.000581521 6 C : 0.000004271 -0.000000727 0.000418116 7 H : -0.000002505 0.000001096 -0.000099973 8 H : -0.000000933 0.000001112 -0.000073053 9 H : 0.000002476 -0.000000457 0.000059561 10 H : -0.000000085 -0.000001859 0.000046319 11 C : 0.000004893 -0.000011584 0.000111993 12 C : -0.000005264 0.000007480 -0.000159903 13 H : -0.000000760 0.000000093 0.000050080 14 H : 0.000001364 -0.000003534 0.000017673 15 H : -0.000000319 -0.000004023 0.000043383 16 C : -0.000006112 0.000008093 -0.000154668 17 C : 0.000007541 -0.000003202 0.000155649 18 H : -0.000002132 0.000003080 0.000024119 19 H : 0.000000713 0.000006514 0.000034092 20 H : 0.000001075 0.000002401 -0.000065685 Norm of the cartesian gradient ... 0.001119160 RMS gradient ... 0.000144483 MAX gradient ... 0.000664963 ------- TIMINGS ------- Total SCF gradient time ... 14.261 sec One electron gradient .... 0.158 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.396 sec ( 65.9%) XC gradient .... 3.844 sec ( 27.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050802896 Eh Current gradient norm .... 0.001119160 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999860729 Lowest eigenvalues of augmented Hessian: -0.000006741 0.021828269 0.025044314 0.025717177 0.026009268 Length of the computed step .... 0.016691351 The final length of the internal step .... 0.016691351 Converting the step to cartesian space: Initial RMS(Int)= 0.0017594229 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011697338 RMS(Int)= 2.9608638776 Iter 1: RMS(Cart)= 0.0000025163 RMS(Int)= 0.0000012224 Iter 2: RMS(Cart)= 0.0000000023 RMS(Int)= 0.0000000030 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00006560 0.00000500 NO RMS gradient 0.00004731 0.00010000 YES MAX gradient 0.00015827 0.00030000 YES RMS step 0.00175942 0.00200000 YES MAX step 0.00487822 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.28 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000000 -0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000006 0.0000 1.4024 3. B(C 3,C 2) 1.4214 -0.000005 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000004 -0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000002 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000003 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000001 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000002 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000002 0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000007 -0.0000 1.3443 13. B(H 12,C 10) 1.1006 -0.000002 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000002 0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000001 0.0000 1.0961 16. B(C 15,C 0) 1.4979 -0.000001 0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000006 -0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000000 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000000 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000000 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.04 0.000015 -0.00 123.03 22. A(C 1,C 0,C 15) 119.18 -0.000017 0.00 119.19 23. A(C 1,C 0,C 5) 117.78 0.000002 -0.00 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000003 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000003 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000000 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000003 -0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000000 -0.00 119.37 29. A(C 1,C 2,C 3) 120.86 -0.000003 0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000003 -0.00 117.78 31. A(C 4,C 3,C 10) 119.18 0.000008 -0.00 119.18 32. A(C 2,C 3,C 10) 123.03 -0.000011 0.01 123.04 33. A(C 5,C 4,H 8) 119.61 -0.000001 -0.00 119.61 34. A(C 3,C 4,H 8) 119.03 0.000001 -0.00 119.03 35. A(C 3,C 4,C 5) 121.36 -0.000000 0.00 121.36 36. A(C 4,C 5,H 9) 119.37 0.000000 -0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000006 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000006 0.00 120.86 39. A(C 11,C 10,H 12) 118.96 0.000002 0.00 118.96 40. A(C 3,C 10,H 12) 114.45 0.000007 -0.00 114.45 41. A(C 3,C 10,C 11) 126.59 -0.000010 0.00 126.59 42. A(H 13,C 11,H 14) 116.14 0.000001 -0.00 116.14 43. A(C 10,C 11,H 14) 122.64 -0.000002 0.00 122.64 44. A(C 10,C 11,H 13) 121.22 0.000001 0.00 121.22 45. A(C 16,C 15,H 17) 118.96 -0.000004 0.00 118.96 46. A(C 0,C 15,H 17) 114.45 -0.000007 -0.00 114.45 47. A(C 0,C 15,C 16) 126.59 0.000011 -0.00 126.59 48. A(H 18,C 16,H 19) 116.14 0.000003 -0.00 116.14 49. A(C 15,C 16,H 19) 122.64 0.000002 -0.00 122.63 50. A(C 15,C 16,H 18) 121.22 -0.000004 0.00 121.23 51. D(H 6,C 1,C 0,C 5) -179.96 0.000010 -0.13 -180.10 52. D(C 2,C 1,C 0,C 15) 179.96 -0.000062 0.09 180.06 53. D(H 6,C 1,C 0,C 15) 0.08 0.000083 -0.28 -0.20 54. D(C 2,C 1,C 0,C 5) -0.09 -0.000134 0.24 0.16 55. D(H 7,C 2,C 1,H 6) -0.04 -0.000067 0.12 0.07 56. D(C 3,C 2,C 1,H 6) 179.94 -0.000059 0.18 180.11 57. D(C 3,C 2,C 1,C 0) 0.06 0.000086 -0.20 -0.14 58. D(H 7,C 2,C 1,C 0) -179.92 0.000078 -0.26 -180.18 59. D(C 10,C 3,C 2,H 7) -0.07 -0.000087 0.19 0.12 60. D(C 10,C 3,C 2,C 1) 179.95 -0.000095 0.13 180.08 61. D(C 4,C 3,C 2,H 7) 179.94 -0.000049 0.23 180.16 62. D(C 4,C 3,C 2,C 1) -0.04 -0.000056 0.17 0.13 63. D(H 8,C 4,C 3,C 2) 179.96 -0.000055 0.14 180.09 64. D(C 5,C 4,C 3,C 10) -179.94 0.000118 -0.14 -180.09 65. D(C 5,C 4,C 3,C 2) 0.05 0.000081 -0.18 -0.13 66. D(H 8,C 4,C 3,C 10) -0.04 -0.000018 0.17 0.13 67. D(H 9,C 5,C 4,H 8) 0.04 0.000071 -0.12 -0.08 68. D(C 0,C 5,C 4,H 8) -179.99 0.000002 -0.09 -180.08 69. D(C 0,C 5,C 4,C 3) -0.08 -0.000136 0.22 0.14 70. D(H 9,C 5,C 0,C 15) 0.02 0.000014 -0.08 -0.07 71. D(H 9,C 5,C 0,C 1) -179.93 0.000089 -0.23 -180.16 72. D(H 9,C 5,C 4,C 3) 179.95 -0.000067 0.20 180.14 73. D(C 4,C 5,C 0,C 15) -179.95 0.000083 -0.11 -180.06 74. D(C 4,C 5,C 0,C 1) 0.10 0.000158 -0.25 -0.16 75. D(H 12,C 10,C 3,C 4) 0.04 0.000037 -0.11 -0.08 76. D(H 12,C 10,C 3,C 2) -179.96 0.000076 -0.08 -180.03 77. D(C 11,C 10,C 3,C 4) -179.96 0.000020 -0.12 -180.08 78. D(C 11,C 10,C 3,C 2) 0.04 0.000059 -0.08 -0.04 79. D(H 14,C 11,C 10,C 3) -0.05 -0.000032 0.12 0.07 80. D(H 13,C 11,C 10,H 12) -0.01 0.000023 0.03 0.02 81. D(H 13,C 11,C 10,C 3) 179.99 0.000041 0.04 180.03 82. D(H 14,C 11,C 10,H 12) 179.95 -0.000049 0.11 180.06 83. D(H 17,C 15,C 0,C 5) -179.98 0.000050 -0.03 -180.01 84. D(H 17,C 15,C 0,C 1) -0.03 -0.000026 0.11 0.08 85. D(C 16,C 15,C 0,C 5) -0.00 0.000002 0.00 0.00 86. D(C 16,C 15,C 0,C 1) 179.95 -0.000075 0.15 180.09 87. D(H 19,C 16,C 15,H 17) -179.97 0.000035 -0.06 -180.04 88. D(H 19,C 16,C 15,C 0) 0.05 0.000085 -0.11 -0.05 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000011 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) -179.98 0.000039 -0.04 -180.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435168 -0.047676 0.000291 C 0.737904 1.192422 -0.001503 C -0.663583 1.241673 -0.000139 C -1.435100 0.047849 0.000083 C -0.737812 -1.192233 0.001578 C 0.663664 -1.241494 0.000180 H 1.313978 2.128143 0.000251 H -1.168100 2.216624 0.001420 H -1.313886 -2.127954 0.000153 H 1.168170 -2.216450 -0.001076 C -2.932975 0.043430 -0.000288 C -3.737499 1.120470 -0.000056 H -3.385518 -0.959810 -0.000639 H -4.828874 1.014729 0.000078 H -3.351774 2.146468 -0.000632 C 2.933042 -0.043459 0.000154 C 3.737340 -1.120673 -0.000091 H 3.385766 0.959695 0.000065 H 4.828733 -1.015184 -0.000463 H 3.351355 -2.146570 0.000632 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712074 -0.090094 0.000550 1 C 6.0000 0 12.011 1.394437 2.253351 -0.002841 2 C 6.0000 0 12.011 -1.253991 2.346421 -0.000262 3 C 6.0000 0 12.011 -2.711946 0.090422 0.000158 4 C 6.0000 0 12.011 -1.394262 -2.252995 0.002982 5 C 6.0000 0 12.011 1.254143 -2.346083 0.000341 6 H 1.0000 0 1.008 2.483058 4.021607 0.000474 7 H 1.0000 0 1.008 -2.207389 4.188813 0.002683 8 H 1.0000 0 1.008 -2.482884 -4.021251 0.000290 9 H 1.0000 0 1.008 2.207522 -4.188484 -0.002033 10 C 6.0000 0 12.011 -5.542519 0.082071 -0.000544 11 C 6.0000 0 12.011 -7.062850 2.117382 -0.000105 12 H 1.0000 0 1.008 -6.397702 -1.813779 -0.001208 13 H 1.0000 0 1.008 -9.125249 1.917560 0.000148 14 H 1.0000 0 1.008 -6.333934 4.056236 -0.001194 15 C 6.0000 0 12.011 5.542647 -0.082125 0.000292 16 C 6.0000 0 12.011 7.062548 -2.117765 -0.000171 17 H 1.0000 0 1.008 6.398171 1.813561 0.000123 18 H 1.0000 0 1.008 9.124984 -1.918419 -0.000874 19 H 1.0000 0 1.008 6.333142 -4.056429 0.001193 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422681 0.000 0.000 C 2 1 0 1.402353 121.360 0.000 C 3 2 1 1.421426 120.860 359.858 C 4 3 2 1.422680 117.778 0.123 C 5 4 3 1.402342 121.362 359.875 H 2 1 3 1.098834 119.034 179.746 H 3 2 1 1.097757 119.373 179.819 H 5 4 3 1.098834 119.033 180.097 H 6 5 4 1.097756 119.373 180.148 C 4 3 2 1.497881 123.042 180.082 C 11 4 3 1.344350 126.590 359.957 H 11 4 3 1.100585 114.448 179.966 H 12 11 4 1.096485 121.225 180.027 H 12 11 4 1.096109 122.637 0.067 C 1 2 3 1.497881 119.186 180.063 C 16 1 2 1.344353 126.585 180.095 H 16 1 2 1.100580 114.451 0.083 H 17 16 1 1.096480 121.226 179.982 H 17 16 1 1.096107 122.635 359.947 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688478 0.000 0.000 C 2 1 0 2.650064 121.360 0.000 C 3 2 1 2.686106 120.860 359.858 C 4 3 2 2.688475 117.778 0.123 C 5 4 3 2.650041 121.362 359.875 H 2 1 3 2.076496 119.034 179.746 H 3 2 1 2.074459 119.373 179.819 H 5 4 3 2.076496 119.033 180.097 H 6 5 4 2.074459 119.373 180.148 C 4 3 2 2.830586 123.042 180.082 C 11 4 3 2.540453 126.590 359.957 H 11 4 3 2.079804 114.448 179.966 H 12 11 4 2.072056 121.225 180.027 H 12 11 4 2.071346 122.637 0.067 C 1 2 3 2.830584 119.186 180.063 C 16 1 2 2.540458 126.585 180.095 H 16 1 2 2.079795 114.451 0.083 H 17 16 1 2.072047 121.226 179.982 H 17 16 1 2.071341 122.635 359.947 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.59%) Average number of basis functions per batch ... 44.20 (73.66%) Average number of large shells per batch ... 20.55 (76.01%) Average number of large basis fcns per batch ... 34.35 (77.71%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.95, 5.20 au Time for grid setup = 0.777 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983909 -382.0498390855 0.000150 0.000150 0.001234 0.000074 *** Restarting incremental Fock matrix formation *** 1 -382.04983383 0.0000052582 0.000004 0.000078 0.000154 0.000005 2 -382.04983381 0.0000000148 0.000041 0.000077 0.000145 0.000005 3 -382.04983383 -0.0000000155 0.000003 0.000022 0.000037 0.000002 4 -382.04983383 0.0000000025 0.000008 0.000030 0.000042 0.000002 5 -382.04983383 -0.0000000026 0.000004 0.000044 0.000060 0.000003 6 -382.04983382 0.0000000045 0.000012 0.000033 0.000047 0.000003 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87143 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.09%) Average number of basis functions per batch ... 40.81 (68.02%) Average number of large shells per batch ... 18.31 (73.73%) Average number of large basis fcns per batch ... 30.91 (75.75%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.29, 2.44, 2.80 au Final grid set up in 3.4 sec Final integration ... done ( 2.1 sec) Change in XC energy ... -0.000963390 Integrated number of electrons ... 70.000127504 Previous integrated no of electrons ... 69.996888964 Total Energy : -382.05079722 Eh -10396.13072 eV Last Energy change ... -4.7614e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0105e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 days 0 hours 0 min 24 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050797218 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000001975 0.000011476 0.000739765 2 C : 0.000003522 0.000001227 -0.001357651 3 C : 0.000007314 -0.000003834 0.000285626 4 C : -0.000013099 0.000018518 -0.000390950 5 C : 0.000008751 0.000003457 0.001217740 6 C : -0.000005137 0.000006417 -0.000458100 7 H : -0.000001200 0.000000661 0.000219080 8 H : 0.000000364 -0.000002724 0.000174095 9 H : 0.000000314 -0.000000797 -0.000179626 10 H : 0.000000591 0.000001325 -0.000137755 11 C : 0.000008382 0.000012614 -0.000148445 12 C : -0.000006513 -0.000025970 0.000172365 13 H : 0.000010855 -0.000010336 -0.000036338 14 H : -0.000001583 -0.000014944 0.000013122 15 H : -0.000016869 0.000004021 -0.000065150 16 C : 0.000019464 0.000005789 0.000088897 17 C : -0.000011935 0.000003245 -0.000165191 18 H : 0.000007562 -0.000003443 -0.000012870 19 H : 0.000001698 -0.000013984 -0.000040846 20 H : -0.000014352 0.000007111 0.000082295 Norm of the cartesian gradient ... 0.002133577 RMS gradient ... 0.000275444 MAX gradient ... 0.001357651 ------- TIMINGS ------- Total SCF gradient time ... 14.331 sec One electron gradient .... 0.157 sec ( 1.1%) Prescreening matrices .... 0.035 sec ( 0.2%) Two electron gradient .... 9.357 sec ( 65.3%) XC gradient .... 3.902 sec ( 27.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050797218 Eh Current gradient norm .... 0.002133577 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999936865 Lowest eigenvalues of augmented Hessian: -0.000008871 0.024693902 0.025555102 0.025819887 0.026054610 Length of the computed step .... 0.011237480 The final length of the internal step .... 0.011237480 Converting the step to cartesian space: Initial RMS(Int)= 0.0011845344 Transforming coordinates: Iter 0: RMS(Cart)= 0.0007852625 RMS(Int)= 1.7518612131 Iter 1: RMS(Cart)= 0.0000011618 RMS(Int)= 0.0000005589 Iter 2: RMS(Cart)= 0.0000000006 RMS(Int)= 0.0000000010 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00000568 0.00000500 NO RMS gradient 0.00009077 0.00010000 YES MAX gradient 0.00022428 0.00030000 YES RMS step 0.00118453 0.00200000 YES MAX step 0.00332166 0.00400000 YES .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.19 Max(Improp) 0.00 ----------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000017 -0.0000 1.4227 2. B(C 2,C 1) 1.4024 0.000042 -0.0000 1.4023 3. B(C 3,C 2) 1.4214 0.000025 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 -0.000021 0.0000 1.4227 5. B(C 5,C 0) 1.4214 -0.000023 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000041 0.0000 1.4024 7. B(H 6,C 1) 1.0988 0.000000 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000002 0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000001 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000001 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000004 -0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000010 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000003 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000002 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000001 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000000 0.0000 1.4979 17. B(C 16,C 15) 1.3444 -0.000007 0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000002 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000001 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000001 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.03 -0.000100 0.00 123.04 22. A(C 1,C 0,C 15) 119.19 0.000104 -0.00 119.18 23. A(C 1,C 0,C 5) 117.78 -0.000004 0.00 117.78 24. A(C 2,C 1,H 6) 119.61 0.000007 -0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000014 0.00 121.36 26. A(C 0,C 1,H 6) 119.03 0.000006 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000004 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 0.000003 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 -0.000007 -0.00 120.86 30. A(C 2,C 3,C 4) 117.78 -0.000010 0.00 117.78 31. A(C 4,C 3,C 10) 119.18 -0.000112 0.01 119.19 32. A(C 2,C 3,C 10) 123.04 0.000122 -0.01 123.03 33. A(C 5,C 4,H 8) 119.61 -0.000008 0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000010 0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000017 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000009 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000008 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000017 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000040 0.00 118.96 40. A(C 3,C 10,H 12) 114.45 -0.000066 0.00 114.45 41. A(C 3,C 10,C 11) 126.59 0.000106 -0.01 126.58 42. A(H 13,C 11,H 14) 116.14 -0.000004 0.00 116.14 43. A(C 10,C 11,H 14) 122.64 0.000031 -0.00 122.64 44. A(C 10,C 11,H 13) 121.22 -0.000027 -0.00 121.22 45. A(C 16,C 15,H 17) 118.96 0.000041 -0.00 118.96 46. A(C 0,C 15,H 17) 114.45 0.000062 -0.00 114.45 47. A(C 0,C 15,C 16) 126.59 -0.000103 0.00 126.59 48. A(H 18,C 16,H 19) 116.14 -0.000001 0.00 116.14 49. A(C 15,C 16,H 19) 122.63 -0.000035 0.00 122.64 50. A(C 15,C 16,H 18) 121.23 0.000035 -0.00 121.22 51. D(H 6,C 1,C 0,C 5) 179.90 -0.000082 0.09 179.99 52. D(C 2,C 1,C 0,C 15) -179.94 0.000108 -0.06 -179.99 53. D(H 6,C 1,C 0,C 15) -0.19 -0.000198 0.19 -0.00 54. D(C 2,C 1,C 0,C 5) 0.15 0.000224 -0.16 -0.01 55. D(H 7,C 2,C 1,H 6) 0.07 0.000119 -0.07 0.00 56. D(C 3,C 2,C 1,H 6) -179.89 0.000093 -0.10 -179.99 57. D(C 3,C 2,C 1,C 0) -0.14 -0.000215 0.15 0.01 58. D(H 7,C 2,C 1,C 0) 179.82 -0.000189 0.17 179.99 59. D(C 10,C 3,C 2,H 7) 0.12 0.000138 -0.11 0.02 60. D(C 10,C 3,C 2,C 1) -179.92 0.000164 -0.08 -180.00 61. D(C 4,C 3,C 2,H 7) -179.84 0.000163 -0.16 -179.99 62. D(C 4,C 3,C 2,C 1) 0.12 0.000189 -0.13 -0.01 63. D(H 8,C 4,C 3,C 2) -179.90 0.000100 -0.10 -180.00 64. D(C 5,C 4,C 3,C 10) 179.91 -0.000163 0.08 180.00 65. D(C 5,C 4,C 3,C 2) -0.13 -0.000187 0.13 0.01 66. D(H 8,C 4,C 3,C 10) 0.14 0.000124 -0.15 -0.01 67. D(H 9,C 5,C 4,H 8) -0.07 -0.000116 0.07 -0.00 68. D(C 0,C 5,C 4,H 8) 179.92 -0.000080 0.08 180.00 69. D(C 0,C 5,C 4,C 3) 0.14 0.000210 -0.15 -0.01 70. D(H 9,C 5,C 0,C 15) -0.06 -0.000064 0.06 -0.00 71. D(H 9,C 5,C 0,C 1) 179.84 -0.000184 0.17 180.01 72. D(H 9,C 5,C 4,C 3) -179.85 0.000173 -0.16 -180.01 73. D(C 4,C 5,C 0,C 15) 179.94 -0.000100 0.05 179.99 74. D(C 4,C 5,C 0,C 1) -0.15 -0.000221 0.16 0.01 75. D(H 12,C 10,C 3,C 4) -0.07 -0.000074 0.07 -0.00 76. D(H 12,C 10,C 3,C 2) 179.97 -0.000049 0.02 179.99 77. D(C 11,C 10,C 3,C 4) 179.92 -0.000075 0.08 180.00 78. D(C 11,C 10,C 3,C 2) -0.04 -0.000050 0.03 -0.01 79. D(H 14,C 11,C 10,C 3) 0.07 0.000048 -0.05 0.01 80. D(H 13,C 11,C 10,H 12) 0.02 -0.000011 -0.02 -0.00 81. D(H 13,C 11,C 10,C 3) -179.97 -0.000010 -0.03 -180.00 82. D(H 14,C 11,C 10,H 12) -179.94 0.000047 -0.04 -179.99 83. D(H 17,C 15,C 0,C 5) 179.99 -0.000048 0.01 180.00 84. D(H 17,C 15,C 0,C 1) 0.08 0.000074 -0.09 -0.01 85. D(C 16,C 15,C 0,C 5) 0.00 -0.000013 0.01 0.01 86. D(C 16,C 15,C 0,C 1) -179.91 0.000110 -0.09 -180.00 87. D(H 19,C 16,C 15,H 17) 179.96 -0.000044 0.04 180.00 88. D(H 19,C 16,C 15,C 0) -0.05 -0.000081 0.03 -0.02 89. D(H 18,C 16,C 15,H 17) -0.01 0.000004 0.01 0.01 90. D(H 18,C 16,C 15,C 0) 179.98 -0.000033 0.01 179.99 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 21 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435086 -0.047799 -0.000095 C 0.737799 1.192280 -0.000019 C -0.663679 1.241507 -0.000011 C -1.435151 0.047667 0.000064 C -0.737867 -1.192423 -0.000015 C 0.663624 -1.241653 -0.000023 H 1.313856 2.128012 0.000147 H -1.168221 2.216448 0.000139 H -1.313930 -2.128151 0.000057 H 1.168164 -2.216594 0.000064 C -2.933027 0.043438 -0.000017 C -3.737312 1.120667 0.000030 H -3.385782 -0.959704 -0.000135 H -4.828707 1.015166 -0.000085 H -3.351334 2.146567 -0.000073 C 2.932962 -0.043434 0.000029 C 3.737451 -1.120512 -0.000040 H 3.385558 0.959779 -0.000034 H 4.828821 -1.014769 -0.000068 H 3.351689 -2.146492 0.000086 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711919 -0.090327 -0.000179 1 C 6.0000 0 12.011 1.394239 2.253083 -0.000036 2 C 6.0000 0 12.011 -1.254171 2.346109 -0.000021 3 C 6.0000 0 12.011 -2.712043 0.090077 0.000121 4 C 6.0000 0 12.011 -1.394367 -2.253352 -0.000028 5 C 6.0000 0 12.011 1.254068 -2.346385 -0.000043 6 H 1.0000 0 1.008 2.482829 4.021361 0.000278 7 H 1.0000 0 1.008 -2.207617 4.188479 0.000263 8 H 1.0000 0 1.008 -2.482968 -4.021622 0.000108 9 H 1.0000 0 1.008 2.207510 -4.188755 0.000120 10 C 6.0000 0 12.011 -5.542617 0.082085 -0.000033 11 C 6.0000 0 12.011 -7.062497 2.117754 0.000056 12 H 1.0000 0 1.008 -6.398200 -1.813577 -0.000256 13 H 1.0000 0 1.008 -9.124934 1.918386 -0.000160 14 H 1.0000 0 1.008 -6.333104 4.056423 -0.000139 15 C 6.0000 0 12.011 5.542495 -0.082079 0.000054 16 C 6.0000 0 12.011 7.062758 -2.117462 -0.000076 17 H 1.0000 0 1.008 6.397777 1.813719 -0.000064 18 H 1.0000 0 1.008 9.125150 -1.917636 -0.000128 19 H 1.0000 0 1.008 6.333774 -4.056282 0.000162 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422675 0.000 0.000 C 2 1 0 1.402342 121.360 0.000 C 3 2 1 1.421417 120.859 0.000 C 4 3 2 1.422683 117.781 0.000 C 5 4 3 1.402356 121.360 0.000 H 2 1 3 1.098834 119.034 179.993 H 3 2 1 1.097757 119.374 179.995 H 5 4 3 1.098834 119.034 179.999 H 6 5 4 1.097757 119.374 179.991 C 4 3 2 1.497881 123.033 180.004 C 11 4 3 1.344358 126.584 0.000 H 11 4 3 1.100581 114.453 179.989 H 12 11 4 1.096482 121.225 179.997 H 12 11 4 1.096106 122.636 0.000 C 1 2 3 1.497882 119.182 180.006 C 16 1 2 1.344358 126.590 180.001 H 16 1 2 1.100582 114.449 0.000 H 17 16 1 1.096482 121.223 179.992 H 17 16 1 1.096105 122.637 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688466 0.000 0.000 C 2 1 0 2.650043 121.360 0.000 C 3 2 1 2.686088 120.859 0.000 C 4 3 2 2.688482 117.781 0.000 C 5 4 3 2.650068 121.360 0.000 H 2 1 3 2.076495 119.034 179.993 H 3 2 1 2.074461 119.374 179.995 H 5 4 3 2.076495 119.034 179.999 H 6 5 4 2.074459 119.374 179.991 C 4 3 2 2.830585 123.033 180.004 C 11 4 3 2.540468 126.584 0.000 H 11 4 3 2.079798 114.453 179.989 H 12 11 4 2.072051 121.225 179.997 H 12 11 4 2.071341 122.636 0.000 C 1 2 3 2.830588 119.182 180.006 C 16 1 2 2.540469 126.590 180.001 H 16 1 2 2.079798 114.449 0.000 H 17 16 1 2.072050 121.223 179.992 H 17 16 1 2.071339 122.637 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_gopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 445.8320896233 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.005 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.010 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 -0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 0.000000 0.035517 2 -0.000000 0.000000 1.000000 0.000000 0.000000 0.000003 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.028880 4 0.000000 0.000000 0.000000 0.000000 1.000000 0.051362 5 0.000001 0.035517 0.000003 -0.028880 0.051362 1.000000 6 0.035517 0.353398 0.000020 -0.186072 0.330918 0.248362 7 -0.000003 -0.000020 0.204412 0.000014 -0.000025 -0.000000 8 0.028880 0.186072 0.000014 0.076797 0.226956 -0.000000 9 -0.051362 -0.330918 -0.000025 0.226956 -0.199215 0.000000 10 0.000000 0.001549 0.000000 -0.003096 0.001902 0.000001 11 0.001549 0.055419 0.000003 -0.070280 0.043174 0.037300 12 -0.000000 -0.000003 0.022954 0.000004 -0.000002 -0.000000 13 0.003096 0.070280 0.000004 -0.075115 0.060245 0.061809 14 -0.001902 -0.043174 -0.000002 0.060245 -0.014056 -0.002171 15 0.000000 0.000297 0.000000 -0.000812 0.000027 0.000000 16 0.000297 0.021651 0.000002 -0.035390 0.001177 0.001591 17 -0.000000 -0.000002 0.008228 0.000003 -0.000000 -0.000000 18 0.000812 0.035390 0.000003 -0.053885 0.002066 0.003293 19 -0.000027 -0.001177 -0.000000 0.002066 0.008160 0.001735 20 0.000000 0.001591 0.000000 -0.003293 -0.001734 0.000000 21 0.001591 0.056280 0.000003 -0.073981 -0.038970 0.000397 22 -0.000000 -0.000003 0.023350 0.000004 0.000002 -0.000000 23 0.003293 0.073981 0.000004 -0.083710 -0.056395 0.000558 24 0.001734 0.038970 0.000002 -0.056395 -0.006357 0.000901 25 0.000001 0.035624 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1.000000 0.054782 0.014548 58 -0.000012 0.462873 0.044848 0.054782 1.000000 0.149167 59 0.000053 -0.163712 -0.435410 0.014548 0.149167 1.000000 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: dvb_gopt.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct MOs were renormalized MOs were reorthogonalized Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.18 (73.63%) Average number of large shells per batch ... 20.55 (76.01%) Average number of large basis fcns per batch ... 34.36 (77.78%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.15 au Time for grid setup = 0.729 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04984055 -382.0498405499 0.000286 0.000286 0.000814 0.000050 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 87143 ( 1.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.07%) Average number of basis functions per batch ... 40.81 (68.01%) Average number of large shells per batch ... 18.29 (73.68%) Average number of large basis fcns per batch ... 30.90 (75.71%) Maximum spatial batch extension ... 17.34, 20.21, 23.04 au Average spatial batch extension ... 2.27, 2.45, 2.80 au Final grid set up in 3.1 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000963274 Integrated number of electrons ... 70.000127369 Previous integrated no of electrons ... 69.996889610 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.05080497 Eh -10396.13093 eV Components: Nuclear Repulsion : 445.83208962 Eh 12131.70792 eV Electronic Energy : -827.88289459 Eh -22527.83885 eV One Electron Energy: -1400.42971228 Eh -38107.62983 eV Two Electron Energy: 572.54681769 Eh 15579.79097 eV Virial components: Potential Energy : -757.89106191 Eh -20623.26426 eV Kinetic Energy : 375.84025694 Eh 10227.13333 eV Virial Ratio : 2.01652444 DFT components: N(Alpha) : 35.000063684683 electrons N(Beta) : 35.000063684683 electrons N(Total) : 70.000127369366 electrons E(X) : -43.808082325587 Eh E(C) : -2.717776847762 Eh E(XC) : -46.525859173350 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1429e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1145e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5071e-06 Tolerance : 5.0000e-09 Last Orbital Gradient ... 4.1844e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6304e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.016206 -272.5548 1-Bu 1 2.0000 -10.016159 -272.5535 1-Ag 2 2.0000 -10.004112 -272.2257 2-Bu 3 2.0000 -10.004111 -272.2257 2-Ag 4 2.0000 -10.002865 -272.1918 3-Bu 5 2.0000 -10.002863 -272.1918 3-Ag 6 2.0000 -10.002158 -272.1726 4-Bu 7 2.0000 -10.002018 -272.1688 4-Ag 8 2.0000 -9.988559 -271.8025 5-Bu 9 2.0000 -9.988559 -271.8025 5-Ag 10 2.0000 -0.805778 -21.9263 6-Ag 11 2.0000 -0.750243 -20.4152 6-Bu 12 2.0000 -0.714229 -19.4352 7-Ag 13 2.0000 -0.696038 -18.9402 7-Bu 14 2.0000 -0.663789 -18.0626 8-Bu 15 2.0000 -0.584985 -15.9182 8-Ag 16 2.0000 -0.555206 -15.1079 9-Ag 17 2.0000 -0.527969 -14.3668 9-Bu 18 2.0000 -0.506455 -13.7813 10-Ag 19 2.0000 -0.453732 -12.3467 11-Ag 20 2.0000 -0.435672 -11.8552 10-Bu 21 2.0000 -0.406928 -11.0731 11-Bu 22 2.0000 -0.394261 -10.7284 12-Bu 23 2.0000 -0.392474 -10.6798 12-Ag 24 2.0000 -0.370264 -10.0754 13-Bu 25 2.0000 -0.347520 -9.4565 14-Bu 26 2.0000 -0.343648 -9.3511 13-Ag 27 2.0000 -0.320727 -8.7274 1-Au 28 2.0000 -0.307571 -8.3694 15-Bu 29 2.0000 -0.289130 -7.8676 14-Ag 30 2.0000 -0.283757 -7.7214 15-Ag 31 2.0000 -0.259762 -7.0685 1-Bg 32 2.0000 -0.208639 -5.6774 2-Au 33 2.0000 -0.191316 -5.2060 2-Bg 34 2.0000 -0.149326 -4.0634 3-Bg 35 0.0000 0.041125 1.1191 3-Au 36 0.0000 0.094098 2.5605 4-Au 37 0.0000 0.114346 3.1115 4-Bg 38 0.0000 0.185861 5.0575 5-Au 39 0.0000 0.276145 7.5143 5-Bg 40 0.0000 0.335728 9.1356 16-Ag 41 0.0000 0.344215 9.3666 16-Bu 42 0.0000 0.382858 10.4181 17-Bu 43 0.0000 0.384829 10.4717 17-Ag 44 0.0000 0.414372 11.2756 18-Ag 45 0.0000 0.415335 11.3018 18-Bu 46 0.0000 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0.054253 0.100472 0.009385 0.260187 0.032881 3C 1py -0.187049 -0.113943 -0.287332 0.118467 0.063209 0.015727 4C 1s -0.025085 0.064496 0.073515 0.074390 0.057831 0.078733 4C 2s 0.152724 -0.393768 -0.449598 -0.442152 -0.358620 -0.491397 4C 1pz -0.000003 -0.000009 -0.000007 -0.000008 -0.000015 -0.000013 4C 1px 0.199714 0.123840 -0.149158 0.002272 0.370603 0.278480 4C 1py -0.176868 -0.021364 0.076533 0.105237 0.251811 -0.040597 5C 1s 0.004435 0.021100 -0.101133 -0.101583 -0.005802 0.066563 5C 2s -0.019409 -0.134452 0.617910 0.614169 0.023644 -0.415659 5C 1pz 0.000010 -0.000006 0.000001 0.000004 -0.000006 0.000002 5C 1px 0.264003 -0.170460 -0.005217 0.133000 0.149017 -0.288945 5C 1py -0.328372 0.212866 0.041730 -0.029561 0.184066 -0.181213 6H 1s 0.118532 0.293323 0.228622 -0.327894 -0.600273 0.315678 7H 1s 0.411311 0.300252 -0.220776 0.354966 -0.051426 0.196963 8H 1s -0.118533 0.293316 0.228620 0.327896 0.600268 0.315682 9H 1s -0.411311 0.300262 -0.220790 -0.354978 0.051425 0.196955 10C 1s -0.092849 -0.063409 -0.024273 0.039943 -0.072578 0.093335 10C 2s 0.542474 0.381214 0.154595 -0.252068 0.455238 -0.563640 10C 1pz 0.000006 -0.000018 -0.000001 0.000001 -0.000009 0.000004 10C 1px 0.337421 -0.137546 0.200517 -0.138148 0.008010 -0.063223 10C 1py -0.008023 -0.313333 -0.185382 0.191446 -0.230386 0.130807 11C 1s 0.049777 0.020957 -0.103934 0.085630 -0.019893 -0.067801 11C 2s -0.290701 -0.117227 0.650594 -0.538277 0.133424 0.411687 11C 1pz 0.000011 0.000004 -0.000027 0.000024 -0.000008 -0.000017 11C 1px 0.157537 -0.291978 -0.031738 0.081468 -0.301729 -0.049044 11C 1py 0.072826 -0.252246 0.244785 -0.271283 0.010035 0.008853 12H 1s -0.157378 -0.575709 -0.172166 0.208079 -0.440346 0.367921 13H 1s 0.346741 -0.248972 -0.325233 0.314334 -0.337802 -0.259311 14H 1s -0.014032 0.394401 -0.511246 0.447561 0.050352 -0.212340 15C 1s 0.092848 -0.063410 -0.024272 -0.039943 0.072579 0.093335 15C 2s -0.542459 0.381234 0.154586 0.252062 -0.455253 -0.563638 15C 1pz 0.000021 -0.000010 -0.000008 -0.000009 0.000016 0.000018 15C 1px 0.337424 0.137547 -0.200525 -0.138157 0.008011 0.063226 15C 1py -0.008033 0.313325 0.185383 0.191448 -0.230386 -0.130812 16C 1s -0.049777 0.020958 -0.103934 -0.085630 0.019893 -0.067801 16C 2s 0.290689 -0.117244 0.650598 0.538280 -0.133418 0.411686 16C 1pz -0.000002 -0.000015 0.000019 0.000016 0.000004 0.000008 16C 1px 0.157541 0.291974 0.031748 0.081479 -0.301733 0.049045 16C 1py 0.072823 0.252251 -0.244782 -0.271280 0.010023 -0.008848 17H 1s 0.157390 -0.575711 -0.172178 -0.208083 0.440354 0.367925 18H 1s -0.346745 -0.248983 -0.325221 -0.314320 0.337800 -0.259311 19H 1s 0.014014 0.394399 -0.511257 -0.447578 -0.050336 -0.212338 48 49 50 51 52 53 0.45628 0.48171 0.52977 0.54925 0.57948 0.60291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.061654 0.037643 0.067382 -0.003927 -0.001898 0.056812 0C 2s 0.366463 -0.235117 -0.449512 0.016127 0.018962 -0.392733 0C 1pz 0.000012 -0.000009 -0.000012 0.000002 0.000001 -0.000014 0C 1px -0.079417 -0.017492 0.613608 0.047278 -0.097154 -0.053989 0C 1py 0.159938 -0.352517 0.004333 0.564695 -0.191279 -0.242483 1C 1s 0.058783 -0.112071 -0.012041 0.096954 -0.002463 0.037441 1C 2s -0.355831 0.708131 0.078926 -0.649607 0.021911 -0.254587 1C 1pz 0.000001 0.000005 -0.000020 -0.000006 -0.000023 -0.000012 1C 1px -0.099173 -0.130442 0.058937 -0.116185 -0.305295 0.666109 1C 1py 0.166992 -0.070566 -0.483015 0.004634 -0.477180 -0.345970 2C 1s -0.066570 0.097079 -0.049330 0.035669 0.003342 -0.087780 2C 2s 0.407987 -0.615492 0.319625 -0.248725 -0.029033 0.603208 2C 1pz 0.000021 -0.000017 0.000008 -0.000018 0.000019 0.000012 2C 1px -0.105439 -0.205476 -0.046654 0.503007 -0.284718 0.452882 2C 1py 0.192699 -0.099591 -0.310088 0.092739 0.599813 0.242952 3C 1s 0.061653 0.037642 0.067381 0.003926 -0.001898 -0.056812 3C 2s -0.366462 -0.235111 -0.449509 -0.016115 0.018965 0.392732 3C 1pz 0.000011 0.000008 0.000014 0.000001 -0.000001 -0.000015 3C 1px -0.079416 0.017493 -0.613611 0.047274 0.097152 -0.053989 3C 1py 0.159933 0.352511 -0.004327 0.564694 0.191277 -0.242476 4C 1s -0.058783 -0.112070 -0.012041 -0.096954 -0.002463 -0.037441 4C 2s 0.355825 0.708121 0.078924 0.649601 0.021908 0.254581 4C 1pz 0.000008 0.000011 0.000005 0.000016 -0.000008 -0.000006 4C 1px -0.099173 0.130437 -0.058935 -0.116186 0.305296 0.666100 4C 1py 0.166989 0.070565 0.483015 0.004634 0.477178 -0.345967 5C 1s 0.066570 0.097079 -0.049329 -0.035669 0.003342 0.087780 5C 2s -0.407980 -0.615484 0.319621 0.248728 -0.029031 -0.603200 5C 1pz -0.000010 -0.000006 -0.000010 -0.000005 0.000015 -0.000006 5C 1px -0.105439 0.205469 0.046652 0.503002 0.284717 0.452874 5C 1py 0.192698 0.099588 0.310089 0.092739 -0.599811 0.242948 6H 1s 0.082730 -0.219932 0.260601 0.307484 0.448212 0.076109 7H 1s -0.472573 0.330472 0.043871 0.209223 -0.519071 -0.259704 8H 1s -0.082733 -0.219933 0.260603 -0.307483 0.448210 -0.076106 9H 1s 0.472556 0.330461 0.043878 -0.209224 -0.519067 0.259696 10C 1s -0.071016 -0.030933 0.074385 -0.026886 -0.051952 0.060792 10C 2s 0.429489 0.215868 -0.486160 0.194385 0.354973 -0.417637 10C 1pz -0.000006 0.000003 -0.000000 0.000011 0.000003 0.000001 10C 1px -0.124626 0.064727 0.037073 0.007576 -0.127866 0.085368 10C 1py -0.034936 -0.046319 0.149777 0.267663 0.144314 0.057175 11C 1s 0.113701 -0.064392 -0.018893 0.008752 0.042218 -0.007392 11C 2s -0.711551 0.413674 0.117103 -0.067962 -0.286882 0.046381 11C 1pz 0.000030 -0.000024 -0.000003 -0.000005 0.000007 0.000003 11C 1px -0.000641 -0.350347 -0.192500 -0.477452 -0.240149 0.044202 11C 1py -0.148340 0.205553 -0.311494 0.074277 0.138658 -0.286857 12H 1s -0.296625 -0.075117 0.305464 0.147404 -0.095801 0.245534 13H 1s 0.329579 -0.475628 -0.248161 -0.355797 -0.060701 -0.014326 14H 1s 0.525558 -0.293496 0.234856 0.097267 0.131923 0.210999 15C 1s 0.071016 -0.030934 0.074385 0.026887 -0.051952 -0.060792 15C 2s -0.429496 0.215879 -0.486148 -0.194402 0.354981 0.417636 15C 1pz 0.000011 -0.000008 0.000020 0.000006 -0.000012 -0.000016 15C 1px -0.124630 -0.064727 -0.037062 0.007554 0.127882 0.085367 15C 1py -0.034941 0.046318 -0.149795 0.267664 -0.144303 0.057187 16C 1s -0.113701 -0.064392 -0.018893 -0.008752 0.042217 0.007393 16C 2s 0.711554 0.413673 0.117105 0.067957 -0.286880 -0.046385 16C 1pz 0.000020 0.000007 -0.000008 0.000011 -0.000011 0.000004 16C 1px -0.000637 0.350355 0.192481 -0.477456 0.240159 0.044220 16C 1py -0.148333 -0.205531 0.311507 0.074242 -0.138645 -0.286854 17H 1s 0.296624 -0.075116 0.305464 -0.147410 -0.095800 -0.245536 18H 1s -0.329572 -0.475616 -0.248174 0.355791 -0.060694 0.014339 19H 1s -0.525545 -0.293502 0.234855 -0.097251 0.131898 -0.210995 54 55 56 57 58 59 0.62843 0.64318 0.68626 0.72069 0.78294 0.79792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.090589 0.015130 -0.016065 0.020670 -0.004987 -0.044380 0C 2s -0.613521 -0.090883 0.102394 -0.145686 0.033002 0.330129 0C 1pz -0.000026 -0.000008 0.000010 -0.000007 0.000004 0.000006 0C 1px -0.012604 -0.381346 0.349936 0.050693 0.089799 -0.678378 0C 1py 0.214708 -0.043124 -0.203796 -0.470372 0.697292 -0.037900 1C 1s 0.008455 0.027202 0.019161 -0.046362 0.007056 0.051322 1C 2s -0.071480 -0.190845 -0.138119 0.335046 -0.048744 -0.371981 1C 1pz -0.000007 0.000011 -0.000008 -0.000009 0.000012 0.000020 1C 1px 0.052167 0.422712 0.365070 0.085861 -0.478668 0.347125 1C 1py -0.266837 0.174068 -0.188595 -0.220591 0.338383 0.507710 2C 1s 0.032841 -0.031828 -0.017507 -0.020124 -0.007048 -0.057215 2C 2s -0.216276 0.218619 0.126606 0.150519 0.047799 0.417444 2C 1pz -0.000008 -0.000002 -0.000009 0.000012 0.000010 -0.000003 2C 1px 0.265163 0.330322 0.434959 -0.218851 -0.490974 0.282389 2C 1py 0.326346 0.109330 -0.109792 0.002714 -0.346594 -0.568075 3C 1s -0.090589 0.015130 -0.016066 -0.020670 -0.004987 0.044380 3C 2s 0.613521 -0.090878 0.102398 0.145683 0.032993 -0.330128 3C 1pz -0.000022 0.000003 -0.000005 -0.000007 -0.000002 0.000012 3C 1px -0.012601 0.381339 -0.349938 0.050686 -0.089805 -0.678380 3C 1py 0.214721 0.043114 0.203809 -0.470367 -0.697287 -0.037888 4C 1s -0.008455 0.027202 0.019161 0.046362 0.007056 -0.051322 4C 2s 0.071482 -0.190841 -0.138115 -0.335042 -0.048746 0.371974 4C 1pz 0.000002 0.000003 0.000005 -0.000011 -0.000011 0.000002 4C 1px 0.052167 -0.422709 -0.365064 0.085863 0.478664 0.347124 4C 1py -0.266834 -0.174067 0.188596 -0.220588 -0.338380 0.507706 5C 1s -0.032841 -0.031827 -0.017506 0.020124 -0.007048 0.057215 5C 2s 0.216271 0.218612 0.126604 -0.150520 0.047802 -0.417438 5C 1pz -0.000008 0.000005 -0.000004 0.000005 -0.000013 0.000016 5C 1px 0.265161 -0.330317 -0.434956 -0.218848 0.490967 0.282389 5C 1py 0.326345 -0.109329 0.109791 0.002713 0.346593 -0.568073 6H 1s 0.139948 -0.208833 0.041913 -0.018049 -0.006776 -0.269605 7H 1s -0.005525 -0.058990 0.191200 -0.105746 0.041782 0.275656 8H 1s -0.139952 -0.208829 0.041911 0.018051 -0.006774 0.269603 9H 1s 0.005536 -0.058984 0.191190 0.105749 0.041779 -0.275651 10C 1s -0.022208 -0.040982 -0.041785 -0.061466 -0.027118 0.012522 10C 2s 0.171656 0.284325 0.327550 0.465949 0.215704 -0.076640 10C 1pz -0.000013 0.000023 -0.000003 0.000017 0.000011 -0.000009 10C 1px -0.530523 0.277515 -0.627460 -0.333917 -0.229654 -0.359345 10C 1py -0.210583 0.506718 0.240935 0.688028 0.483567 0.055021 11C 1s 0.018445 0.031197 0.049217 0.071094 0.041512 0.010131 11C 2s -0.130856 -0.226237 -0.367998 -0.536412 -0.324616 -0.085968 11C 1pz 0.000004 0.000002 0.000006 0.000010 0.000006 0.000002 11C 1px 0.337573 -0.558072 -0.083388 -0.452786 -0.262399 0.037831 11C 1py 0.467348 -0.062373 0.607736 0.492046 0.313018 0.217295 12H 1s -0.347093 0.317224 -0.144875 0.173427 0.158145 -0.045590 13H 1s 0.339786 -0.331871 0.115625 -0.093620 -0.047187 0.064206 14H 1s -0.359279 0.288693 -0.261330 -0.011039 -0.033910 -0.135745 15C 1s 0.022208 -0.040982 -0.041785 0.061466 -0.027118 -0.012522 15C 2s -0.171646 0.284332 0.327543 -0.465938 0.215691 0.076643 15C 1pz 0.000004 -0.000012 -0.000007 0.000014 -0.000005 -0.000009 15C 1px -0.530506 -0.277472 0.627484 -0.333982 0.229701 -0.359351 15C 1py -0.210618 -0.506729 -0.240893 0.687997 -0.483547 0.055000 16C 1s -0.018446 0.031196 0.049218 -0.071094 0.041512 -0.010131 16C 2s 0.130876 -0.226218 -0.368012 0.536408 -0.324614 0.085979 16C 1pz -0.000011 -0.000019 -0.000004 0.000019 -0.000012 -0.000000 16C 1px 0.337532 0.558062 0.083440 -0.452824 0.262423 0.037809 16C 1py 0.467384 0.062425 -0.607736 0.492007 -0.312993 0.217302 17H 1s 0.347081 0.317222 -0.144859 -0.173441 0.158156 0.045582 18H 1s -0.339804 -0.331872 0.115650 0.093598 -0.047173 -0.064214 19H 1s 0.359274 0.288671 -0.261337 0.011064 -0.033920 0.135739 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004513 1 C : -0.076176 2 C : -0.076920 3 C : -0.004511 4 C : -0.076177 5 C : -0.076923 6 H : 0.077294 7 H : 0.078909 8 H : 0.077294 9 H : 0.078910 10 C : -0.076288 11 C : -0.154051 12 H : 0.076647 13 H : 0.079010 14 H : 0.076088 15 C : -0.076287 16 C : -0.154052 17 H : 0.076648 18 H : 0.079009 19 H : 0.076089 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.136836 s : 3.136836 pz : 0.993493 p : 2.867677 px : 0.928763 py : 0.945421 1 C s : 3.150994 s : 3.150994 pz : 1.001333 p : 2.925182 px : 0.957256 py : 0.966593 2 C s : 3.148655 s : 3.148655 pz : 1.001013 p : 2.928266 px : 0.954312 py : 0.972940 3 C s : 3.136835 s : 3.136835 pz : 0.993493 p : 2.867676 px : 0.928764 py : 0.945420 4 C s : 3.150991 s : 3.150991 pz : 1.001333 p : 2.925186 px : 0.957260 py : 0.966594 5 C s : 3.148653 s : 3.148653 pz : 1.001013 p : 2.928270 px : 0.954315 py : 0.972942 6 H s : 0.922706 s : 0.922706 7 H s : 0.921091 s : 0.921091 8 H s : 0.922706 s : 0.922706 9 H s : 0.921090 s : 0.921090 10 C s : 3.153700 s : 3.153700 pz : 0.998238 p : 2.922588 px : 0.935207 py : 0.989144 11 C s : 3.168741 s : 3.168741 pz : 1.005923 p : 2.985310 px : 0.993045 py : 0.986341 12 H s : 0.923353 s : 0.923353 13 H s : 0.920990 s : 0.920990 14 H s : 0.923912 s : 0.923912 15 C s : 3.153700 s : 3.153700 pz : 0.998238 p : 2.922588 px : 0.935213 py : 0.989137 16 C s : 3.168741 s : 3.168741 pz : 1.005923 p : 2.985310 px : 0.993049 py : 0.986338 17 H s : 0.923352 s : 0.923352 18 H s : 0.920991 s : 0.920991 19 H s : 0.923911 s : 0.923911 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003613 1 C : -0.043589 2 C : -0.044063 3 C : 0.003613 4 C : -0.043589 5 C : -0.044063 6 H : 0.041663 7 H : 0.043459 8 H : 0.041663 9 H : 0.043459 10 C : -0.038924 11 C : -0.090998 12 H : 0.041004 13 H : 0.044810 14 H : 0.043023 15 C : -0.038924 16 C : -0.090998 17 H : 0.041004 18 H : 0.044810 19 H : 0.043023 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.032323 s : 3.032323 pz : 0.992572 p : 2.964064 px : 0.974537 py : 0.996956 1 C s : 3.031963 s : 3.031963 pz : 1.001665 p : 3.011626 px : 1.006037 py : 1.003924 2 C s : 3.029389 s : 3.029389 pz : 1.001413 p : 3.014673 px : 1.004684 py : 1.008576 3 C s : 3.032323 s : 3.032323 pz : 0.992572 p : 2.964064 px : 0.974537 py : 0.996956 4 C s : 3.031963 s : 3.031963 pz : 1.001665 p : 3.011626 px : 1.006037 py : 1.003924 5 C s : 3.029389 s : 3.029389 pz : 1.001413 p : 3.014673 px : 1.004684 py : 1.008576 6 H s : 0.958337 s : 0.958337 7 H s : 0.956541 s : 0.956541 8 H s : 0.958337 s : 0.958337 9 H s : 0.956541 s : 0.956541 10 C s : 3.033385 s : 3.033385 pz : 0.997607 p : 3.005538 px : 0.982280 py : 1.025651 11 C s : 3.032989 s : 3.032989 pz : 1.006742 p : 3.058009 px : 1.025042 py : 1.026225 12 H s : 0.958996 s : 0.958996 13 H s : 0.955190 s : 0.955190 14 H s : 0.956977 s : 0.956977 15 C s : 3.033385 s : 3.033385 pz : 0.997607 p : 3.005538 px : 0.982280 py : 1.025651 16 C s : 3.032989 s : 3.032989 pz : 1.006742 p : 3.058009 px : 1.025042 py : 1.026225 17 H s : 0.958996 s : 0.958996 18 H s : 0.955190 s : 0.955190 19 H s : 0.956977 s : 0.956977 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0045 6.0000 -0.0045 3.9731 3.9731 -0.0000 1 C 6.0762 6.0000 -0.0762 3.9693 3.9693 -0.0000 2 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 3 C 6.0045 6.0000 -0.0045 3.9731 3.9731 -0.0000 4 C 6.0762 6.0000 -0.0762 3.9693 3.9693 -0.0000 5 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 6 H 0.9227 1.0000 0.0773 0.9940 0.9940 0.0000 7 H 0.9211 1.0000 0.0789 0.9938 0.9938 -0.0000 8 H 0.9227 1.0000 0.0773 0.9940 0.9940 0.0000 9 H 0.9211 1.0000 0.0789 0.9938 0.9938 -0.0000 10 C 6.0763 6.0000 -0.0763 3.9682 3.9682 0.0000 11 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 12 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 13 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 14 H 0.9239 1.0000 0.0761 0.9942 0.9942 -0.0000 15 C 6.0763 6.0000 -0.0763 3.9682 3.9682 0.0000 16 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 17 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 19 H 0.9239 1.0000 0.0761 0.9942 0.9942 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3625 B( 0-C , 5-C ) : 1.3654 B( 0-C , 15-C ) : 1.0665 B( 1-C , 2-C ) : 1.4653 B( 1-C , 6-H ) : 0.9614 B( 2-C , 3-C ) : 1.3654 B( 2-C , 5-C ) : 0.1019 B( 2-C , 7-H ) : 0.9596 B( 3-C , 4-C ) : 1.3625 B( 3-C , 10-C ) : 1.0665 B( 4-C , 5-C ) : 1.4653 B( 4-C , 8-H ) : 0.9614 B( 5-C , 9-H ) : 0.9596 B( 10-C , 11-C ) : 1.9012 B( 10-C , 12-H ) : 0.9592 B( 11-C , 13-H ) : 0.9693 B( 11-C , 14-H ) : 0.9665 B( 15-C , 16-C ) : 1.9012 B( 15-C , 17-H ) : 0.9592 B( 16-C , 18-H ) : 0.9693 B( 16-C , 19-H ) : 0.9665 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 9 sec Total time .... 9.485 sec Sum of individual times .... 9.405 sec ( 99.2%) Fock matrix formation .... 5.549 sec ( 58.5%) Coulomb formation .... 3.085 sec ( 55.6% of F) XC integration .... 2.454 sec ( 44.2% of F) Basis function eval. .... 0.857 sec ( 34.9% of XC) Density eval. .... 0.260 sec ( 10.6% of XC) XC-Functional eval. .... 0.300 sec ( 12.2% of XC) XC-Potential eval. .... 0.215 sec ( 8.8% of XC) Diagonalization .... 0.006 sec ( 0.1%) Density matrix formation .... 0.001 sec ( 0.0%) Population analysis .... 0.016 sec ( 0.2%) Initial guess .... 0.005 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.004 sec ( 0.0%) DIIS solution .... 0.001 sec ( 0.0%) SOSCF solution .... 0.003 sec ( 0.0%) Grid generation .... 3.824 sec ( 40.3%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050804967 ------------------------- ---------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... dvb_gopt.gbw Electron density file ... dvb_gopt.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00019 -0.00040 -0.00013 Nuclear contribution : 0.00020 0.00045 0.00017 ----------------------------------------- Total Dipole Moment : 0.00001 0.00005 0.00004 ----------------------------------------- Magnitude (a.u.) : 0.00006 Magnitude (Debye) : 0.00016 Timings for individual modules: Sum of individual times ... 1013.899 sec (= 16.898 min) GTO integral calculation ... 19.919 sec (= 0.332 min) 2.0 % SCF iterations ... 672.429 sec (= 11.207 min) 66.3 % SCF Gradient evaluation ... 308.327 sec (= 5.139 min) 30.4 % Geometry relaxation ... 13.224 sec (= 0.220 min) 1.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 17 minutes 4 seconds 726 msec cclib-1.1/data/ORCA/basicORCA2.9/dvb_sp.out0000664000175000017500000041740412106006165017776 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ###################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ###################################################### Program Version 2.9.0 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Robert Izsak : Overlap fitted RIJCOSX Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods Simone Kossmann : Meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CI Christoph Riplinger : Improved optimizer, TS searches, QM/MM Barbara Sandhoefer : DKH, picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package), F12 methods Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.inp | 1> # Single point restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym | 3> %output | 4> PrintLevel Normal | 5> Print[ P_MOs ] 1 | 6> Print[ P_Overlap ] 1 | 7> end | 8> * xyz 0 1 | 9> C 0.27867948 -1.36683162 0.00000000 | 10> C 1.32303041 -0.44173575 0.00000000 | 11> C 1.04434506 0.92484978 0.00000000 | 12> C -0.27867948 1.36683162 0.00000000 | 13> C -1.32303041 0.44173575 0.00000000 | 14> C -1.04434506 -0.92484978 0.00000000 | 15> H 2.36595443 -0.79037726 0.00000000 | 16> H 1.86746094 1.65407997 0.00000000 | 17> H -2.36595443 0.79037726 0.00000000 | 18> H -1.86746094 -1.65407997 0.00000000 | 19> C -0.58659169 2.87589931 0.00000000 | 20> C 0.36350188 3.80076420 0.00000000 | 21> H -1.65647768 3.12394312 0.00000000 | 22> H 0.14429560 4.87693235 0.00000000 | 23> H 1.43338788 3.55272039 0.00000000 | 24> C 0.58659169 -2.87589931 0.00000000 | 25> C -0.36350188 -3.80076420 0.00000000 | 26> H 1.65647768 -3.12394312 0.00000000 | 27> H -0.14429560 -4.87693235 0.00000000 | 28> H -1.43338788 -3.55272039 0.00000000 | 29> * | 30> | 31> | 32> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.134 sec Time for construction of square roots ... 0.006 sec Producing symmetrization matrix ... done ( 0.004 sec) Total time needed ... 0.144 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 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0.486010 0.101894 0.101891 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22502 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 26.39 (65.96%) Average number of basis functions per batch ... 43.32 (72.20%) Average number of large shells per batch ... 19.63 (74.40%) Average number of large basis fcns per batch ... 33.05 (76.28%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.921 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 2.0 sec) promolecular density results # of electrons = 69.993220152 EX = -54.296898468 EC = -2.299010599 EX+EC = -56.595909066 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 2.3 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779344 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079986969 -0.021220762511 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217161 -0.011423019217 0.05111278 0.00390576 0.0218495 0.0000 3 -382.0403768815 -0.020955165345 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168349 -0.0013066124 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010564 0.000584 0.001782 0.004923 0.000211 6 -382.04167320 0.0000113458 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170567 0.000075 0.000168 0.000432 0.000025 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.3 sec) # of grid points (after weights+screening) ... 86996 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 23.98 (59.96%) Average number of basis functions per batch ... 39.54 (65.90%) Average number of large shells per batch ... 17.27 (72.00%) Average number of large basis fcns per batch ... 29.24 (73.96%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 3.6 sec Final integration ... done ( 1.9 sec) Change in XC energy ... -0.000961439 Integrated number of electrons ... 69.999494267 Previous integrated no of electrons ... 69.995549666 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265162 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878769 Eh -22641.19857 eV One Electron Energy: -1408.66356620 Eh -38331.68438 eV Two Electron Energy: 576.61477851 Eh 15690.48581 eV Virial components: Potential Energy : -758.06970701 Eh -20628.12544 eV Kinetic Energy : 376.02705538 Eh 10232.21637 eV Virial Ratio : 2.01599778 DFT components: N(Alpha) : 34.999747133432 electrons N(Beta) : 34.999747133432 electrons N(Total) : 69.999494266864 electrons E(X) : -43.840645418647 Eh E(C) : -2.721487056621 Eh E(XC) : -46.562132475268 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6183e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.5359e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.4403e-05 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.8499e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 9.8832e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (/home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.gbw) **** **** DENSITY FILE WAS UPDATED (/home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013668 -272.4858 1-Bu 1 2.0000 -10.013603 -272.4840 1-Ag 2 2.0000 -10.003616 -272.2122 2-Bu 3 2.0000 -10.003614 -272.2122 2-Ag 4 2.0000 -10.002816 -272.1905 3-Bu 5 2.0000 -10.002785 -272.1896 3-Ag 6 2.0000 -10.001802 -272.1629 4-Bu 7 2.0000 -10.001691 -272.1598 4-Ag 8 2.0000 -9.987975 -271.7866 5-Bu 9 2.0000 -9.987975 -271.7866 5-Ag 10 2.0000 -0.814340 -22.1593 6-Ag 11 2.0000 -0.751368 -20.4458 6-Bu 12 2.0000 -0.716998 -19.5105 7-Ag 13 2.0000 -0.700496 -19.0615 7-Bu 14 2.0000 -0.666508 -18.1366 8-Bu 15 2.0000 -0.581433 -15.8216 8-Ag 16 2.0000 -0.556942 -15.1552 9-Ag 17 2.0000 -0.528201 -14.3731 9-Bu 18 2.0000 -0.508454 -13.8357 10-Ag 19 2.0000 -0.458265 -12.4700 11-Ag 20 2.0000 -0.434935 -11.8352 10-Bu 21 2.0000 -0.406776 -11.0689 11-Bu 22 2.0000 -0.395893 -10.7728 12-Bu 23 2.0000 -0.393526 -10.7084 12-Ag 24 2.0000 -0.371874 -10.1192 13-Bu 25 2.0000 -0.354144 -9.6368 14-Bu 26 2.0000 -0.345311 -9.3964 13-Ag 27 2.0000 -0.326464 -8.8835 1-Au 28 2.0000 -0.301578 -8.2064 15-Bu 29 2.0000 -0.291773 -7.9395 14-Ag 30 2.0000 -0.277232 -7.5439 15-Ag 31 2.0000 -0.259403 -7.0587 1-Bg 32 2.0000 -0.212249 -5.7756 2-Au 33 2.0000 -0.193881 -5.2758 2-Bg 34 2.0000 -0.156295 -4.2530 3-Bg 35 0.0000 0.053346 1.4516 3-Au 36 0.0000 0.094438 2.5698 4-Au 37 0.0000 0.120235 3.2718 4-Bg 38 0.0000 0.185244 5.0407 5-Au 39 0.0000 0.284079 7.7302 5-Bg 40 0.0000 0.322878 8.7860 16-Ag 41 0.0000 0.333183 9.0664 16-Bu 42 0.0000 0.369081 10.0432 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0.058679 0.038579 -0.284501 8H 1s -0.120345 0.151916 -0.017408 -0.050545 -0.018511 -0.259905 9H 1s -0.150304 0.236682 0.163280 -0.058679 0.038579 0.284501 10C 1s -0.041305 0.020206 -0.061697 0.065166 -0.031793 -0.012890 10C 2s 0.315570 -0.124861 0.479761 -0.507585 0.257256 0.078270 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10C 1px -0.545333 -0.452285 -0.441166 0.275254 -0.157569 0.253783 10C 1py -0.096741 -0.379251 0.471660 -0.731987 0.492593 -0.015701 11C 1s 0.022149 -0.019914 0.059173 -0.071690 0.040188 -0.001431 11C 2s -0.163007 0.143700 -0.454297 0.559771 -0.325467 0.020189 11C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11C 1px 0.261931 0.509939 -0.265606 0.443601 -0.253379 -0.061504 11C 1py 0.557043 0.252517 0.607988 -0.536562 0.321053 -0.149581 12H 1s -0.337272 -0.342501 -0.001291 -0.192544 0.162766 0.040287 13H 1s 0.263880 0.324213 -0.023738 0.110079 -0.059107 -0.045278 14H 1s -0.412716 -0.419970 -0.161262 0.009506 -0.028572 0.131469 15C 1s 0.041305 0.020206 -0.061697 -0.065166 -0.031793 0.012890 15C 2s -0.315570 -0.124861 0.479761 0.507585 0.257256 -0.078270 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15C 1px -0.545333 0.452285 0.441166 0.275254 0.157569 0.253783 15C 1py -0.096741 0.379251 -0.471660 -0.731987 -0.492593 -0.015701 16C 1s -0.022149 -0.019914 0.059173 0.071690 0.040188 0.001431 16C 2s 0.163007 0.143700 -0.454297 -0.559771 -0.325467 -0.020189 16C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16C 1px 0.261931 -0.509939 0.265606 0.443601 0.253379 -0.061504 16C 1py 0.557043 -0.252517 -0.607988 -0.536562 -0.321053 -0.149581 17H 1s 0.337272 -0.342501 -0.001291 0.192544 0.162766 -0.040287 18H 1s -0.263880 0.324213 -0.023738 -0.110079 -0.059107 0.045278 19H 1s 0.412716 -0.419970 -0.161262 -0.009506 -0.028572 -0.131469 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004781 1 C : -0.078701 2 C : -0.076613 3 C : -0.004781 4 C : -0.078701 5 C : -0.076613 6 H : 0.078373 7 H : 0.079505 8 H : 0.078373 9 H : 0.079505 10 C : -0.074838 11 C : -0.156145 12 H : 0.078580 13 H : 0.078065 14 H : 0.076555 15 C : -0.074838 16 C : -0.156145 17 H : 0.078580 18 H : 0.078065 19 H : 0.076555 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 1 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 2 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 3 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 4 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 5 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 6 H s : 0.921627 s : 0.921627 7 H s : 0.920495 s : 0.920495 8 H s : 0.921627 s : 0.921627 9 H s : 0.920495 s : 0.920495 10 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 11 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 12 H s : 0.921420 s : 0.921420 13 H s : 0.921935 s : 0.921935 14 H s : 0.923445 s : 0.923445 15 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 16 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 17 H s : 0.921420 s : 0.921420 18 H s : 0.921935 s : 0.921935 19 H s : 0.923445 s : 0.923445 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.002678 1 C : -0.045619 2 C : -0.044861 3 C : 0.002678 4 C : -0.045619 5 C : -0.044861 6 H : 0.042779 7 H : 0.044977 8 H : 0.042779 9 H : 0.044977 10 C : -0.037250 11 C : -0.093981 12 H : 0.042714 13 H : 0.044243 14 H : 0.044321 15 C : -0.037250 16 C : -0.093981 17 H : 0.042714 18 H : 0.044243 19 H : 0.044321 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 1 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 2 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 3 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 4 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 5 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 6 H s : 0.957221 s : 0.957221 7 H s : 0.955023 s : 0.955023 8 H s : 0.957221 s : 0.957221 9 H s : 0.955023 s : 0.955023 10 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 11 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 12 H s : 0.957286 s : 0.957286 13 H s : 0.955757 s : 0.955757 14 H s : 0.955679 s : 0.955679 15 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 16 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 17 H s : 0.957286 s : 0.957286 18 H s : 0.955757 s : 0.955757 19 H s : 0.955679 s : 0.955679 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 1 C 6.0787 6.0000 -0.0787 3.9728 3.9728 -0.0000 2 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 3 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 4 C 6.0787 6.0000 -0.0787 3.9728 3.9728 0.0000 5 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 10 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 11 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 14 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 15 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 16 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 19 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 29 sec Total time .... 29.544 sec Sum of individual times .... 31.970 sec (108.2%) Fock matrix formation .... 25.014 sec ( 84.7%) Coulomb formation .... 16.605 sec ( 66.4% of F) XC integration .... 7.511 sec ( 30.0% of F) Basis function eval. .... 2.248 sec ( 29.9% of XC) Density eval. .... 0.694 sec ( 9.2% of XC) XC-Functional eval. .... 0.832 sec ( 11.1% of XC) XC-Potential eval. .... 0.497 sec ( 6.6% of XC) Diagonalization .... 0.020 sec ( 0.1%) Density matrix formation .... 0.005 sec ( 0.0%) Population analysis .... 0.017 sec ( 0.1%) Initial guess .... 2.268 sec ( 7.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.021 sec ( 0.1%) SOSCF solution .... 0.059 sec ( 0.2%) Grid generation .... 4.566 sec ( 15.5%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651624 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.gbw Electron density file ... /home/adam/cclib/data/ORCA/basicORCA2.9/dvb_sp.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 54.433 sec (= 0.907 min) GTO integral calculation ... 10.885 sec (= 0.181 min) 20.0 % SCF iterations ... 43.548 sec (= 0.726 min) 80.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 4 seconds 855 msec cclib-1.1/data/ORCA/basicORCA2.9/dvb_raman.out0000664000175000017500000033706512106006165020456 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ###################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ###################################################### Program Version 2.9.0 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Robert Izsak : Overlap fitted RIJCOSX Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods Simone Kossmann : Meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CI Christoph Riplinger : Improved optimizer, TS searches, QM/MM Barbara Sandhoefer : DKH, picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package), F12 methods Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: Gradients are needed ===> : forcing at least TightSCF INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = dvb_raman.inp | 1> # Raman frequency single point restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym NumFreq | 3> %elprop Polar 1 | 4> end | 5> * xyz 0 1 | 6> C 0.27867948 -1.36683162 0.00000000 | 7> C 1.32303041 -0.44173575 0.00000000 | 8> C 1.04434506 0.92484978 0.00000000 | 9> C -0.27867948 1.36683162 0.00000000 | 10> C -1.32303041 0.44173575 0.00000000 | 11> C -1.04434506 -0.92484978 0.00000000 | 12> H 2.36595443 -0.79037726 0.00000000 | 13> H 1.86746094 1.65407997 0.00000000 | 14> H -2.36595443 0.79037726 0.00000000 | 15> H -1.86746094 -1.65407997 0.00000000 | 16> C -0.58659169 2.87589931 0.00000000 | 17> C 0.36350188 3.80076420 0.00000000 | 18> H -1.65647768 3.12394312 0.00000000 | 19> H 0.14429560 4.87693235 0.00000000 | 20> H 1.43338788 3.55272039 0.00000000 | 21> C 0.58659169 -2.87589931 0.00000000 | 22> C -0.36350188 -3.80076420 0.00000000 | 23> H 1.65647768 -3.12394312 0.00000000 | 24> H -0.14429560 -4.87693235 0.00000000 | 25> H -1.43338788 -3.55272039 0.00000000 | 26> * | 27> | 28> | 29> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... dvb_raman.sym.tmp Writing symmetry information ... done ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_raman Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.005 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.000 sec) Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 27.33 (68.31%) Average number of basis functions per batch ... 44.65 (74.42%) Average number of large shells per batch ... 20.85 (76.29%) Average number of large basis fcns per batch ... 34.99 (78.36%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.743 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.5 sec) promolecular density results # of electrons = 69.993220687 EX = -54.296898558 EC = -2.299010595 EX+EC = -56.595909153 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779369 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079987003 -0.021220763376 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217187 -0.011423018362 0.05111277 0.00390576 0.0218495 0.0000 3 -382.0403768845 -0.020955165816 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168350 -0.0013066126 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010551 0.000584 0.001782 0.004923 0.000211 6 -382.04167321 0.0000113454 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170572 0.000075 0.000168 0.000432 0.000025 8 -382.04169019 0.0000000752 0.000098 0.000099 0.000254 0.000014 9 -382.04169037 -0.0000001848 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 86996 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.06 (68.44%) Average number of large shells per batch ... 18.54 (74.16%) Average number of large basis fcns per batch ... 31.26 (76.14%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 3.2 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000961436 Integrated number of electrons ... 69.999494275 Previous integrated no of electrons ... 69.995549526 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265181 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878788 Eh -22641.19857 eV One Electron Energy: -1408.66296962 Eh -38331.66815 eV Two Electron Energy: 576.61418174 Eh 15690.46957 eV Virial components: Potential Energy : -758.06959457 Eh -20628.12238 eV Kinetic Energy : 376.02694276 Eh 10232.21331 eV Virial Ratio : 2.01599808 DFT components: N(Alpha) : 34.999747137516 electrons N(Beta) : 34.999747137516 electrons N(Total) : 69.999494275033 electrons E(X) : -43.840634511097 Eh E(C) : -2.721485837729 Eh E(XC) : -46.562120348826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6163e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8189e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3161e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9273e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1307e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_raman.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_raman.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_raman.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013929 -272.4929 1-Bu 1 2.0000 -10.013864 -272.4911 1-Ag 2 2.0000 -10.003509 -272.2093 2-Bu 3 2.0000 -10.003508 -272.2093 2-Ag 4 2.0000 -10.002743 -272.1885 3-Bu 5 2.0000 -10.002709 -272.1875 3-Ag 6 2.0000 -10.001653 -272.1588 4-Bu 7 2.0000 -10.001545 -272.1559 4-Ag 8 2.0000 -9.988108 -271.7902 5-Bu 9 2.0000 -9.988108 -271.7902 5-Ag 10 2.0000 -0.814351 -22.1596 6-Ag 11 2.0000 -0.751399 -20.4466 6-Bu 12 2.0000 -0.717011 -19.5109 7-Ag 13 2.0000 -0.700457 -19.0604 7-Bu 14 2.0000 -0.666543 -18.1375 8-Bu 15 2.0000 -0.581441 -15.8218 8-Ag 16 2.0000 -0.556947 -15.1553 9-Ag 17 2.0000 -0.528214 -14.3734 9-Bu 18 2.0000 -0.508444 -13.8355 10-Ag 19 2.0000 -0.458267 -12.4701 11-Ag 20 2.0000 -0.434947 -11.8355 10-Bu 21 2.0000 -0.406756 -11.0684 11-Bu 22 2.0000 -0.395916 -10.7734 12-Bu 23 2.0000 -0.393538 -10.7087 12-Ag 24 2.0000 -0.371849 -10.1185 13-Bu 25 2.0000 -0.354149 -9.6369 14-Bu 26 2.0000 -0.345325 -9.3968 13-Ag 27 2.0000 -0.326474 -8.8838 1-Au 28 2.0000 -0.301609 -8.2072 15-Bu 29 2.0000 -0.291777 -7.9397 14-Ag 30 2.0000 -0.277235 -7.5440 15-Ag 31 2.0000 -0.259435 -7.0596 1-Bg 32 2.0000 -0.212259 -5.7759 2-Au 33 2.0000 -0.193833 -5.2745 2-Bg 34 2.0000 -0.156338 -4.2542 3-Bg 35 0.0000 0.053305 1.4505 3-Au 36 0.0000 0.094484 2.5710 4-Au 37 0.0000 0.120226 3.2715 4-Bg 38 0.0000 0.185211 5.0398 5-Au 39 0.0000 0.284067 7.7299 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333167 9.0659 16-Bu 42 0.0000 0.369077 10.0431 17-Bu 43 0.0000 0.373836 10.1726 17-Ag 44 0.0000 0.416574 11.3356 18-Bu 45 0.0000 0.419668 11.4197 18-Ag 46 0.0000 0.425195 11.5701 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472525 12.8581 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542506 14.7624 21-Ag 51 0.0000 0.574234 15.6257 21-Bu 52 0.0000 0.590423 16.0662 22-Ag 53 0.0000 0.613831 16.7032 22-Bu 54 0.0000 0.630203 17.1487 23-Bu 55 0.0000 0.649435 17.6720 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746746 20.3200 24-Bu 58 0.0000 0.809951 22.0399 25-Ag 59 0.0000 0.819742 22.3063 25-Bu ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004093 1 C : -0.078868 2 C : -0.077027 3 C : -0.004093 4 C : -0.078868 5 C : -0.077027 6 H : 0.078371 7 H : 0.079538 8 H : 0.078371 9 H : 0.079538 10 C : -0.075220 11 C : -0.155828 12 H : 0.078596 13 H : 0.078019 14 H : 0.076511 15 C : -0.075220 16 C : -0.155828 17 H : 0.078596 18 H : 0.078019 19 H : 0.076511 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 1 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 2 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 3 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 4 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 5 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 6 H s : 0.921629 s : 0.921629 7 H s : 0.920462 s : 0.920462 8 H s : 0.921629 s : 0.921629 9 H s : 0.920462 s : 0.920462 10 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 11 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 12 H s : 0.921404 s : 0.921404 13 H s : 0.921981 s : 0.921981 14 H s : 0.923489 s : 0.923489 15 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 16 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 17 H s : 0.921404 s : 0.921404 18 H s : 0.921981 s : 0.921981 19 H s : 0.923489 s : 0.923489 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003230 1 C : -0.045754 2 C : -0.045196 3 C : 0.003230 4 C : -0.045754 5 C : -0.045196 6 H : 0.042776 7 H : 0.045001 8 H : 0.042776 9 H : 0.045001 10 C : -0.037565 11 C : -0.093714 12 H : 0.042726 13 H : 0.044208 14 H : 0.044287 15 C : -0.037565 16 C : -0.093714 17 H : 0.042726 18 H : 0.044208 19 H : 0.044287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 1 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 2 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 3 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 4 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 5 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 6 H s : 0.957224 s : 0.957224 7 H s : 0.954999 s : 0.954999 8 H s : 0.957224 s : 0.957224 9 H s : 0.954999 s : 0.954999 10 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 11 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 12 H s : 0.957274 s : 0.957274 13 H s : 0.955792 s : 0.955792 14 H s : 0.955713 s : 0.955713 15 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 16 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 17 H s : 0.957274 s : 0.957274 18 H s : 0.955792 s : 0.955792 19 H s : 0.955713 s : 0.955713 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 3 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 5 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 10 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 11 C 6.1558 6.0000 -0.1558 3.9670 3.9670 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 15 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 16 C 6.1558 6.0000 -0.1558 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 25 sec Total time .... 25.800 sec Sum of individual times .... 28.416 sec (110.1%) Fock matrix formation .... 22.601 sec ( 87.6%) Coulomb formation .... 17.772 sec ( 78.6% of F) XC integration .... 4.825 sec ( 21.3% of F) Basis function eval. .... 2.501 sec ( 51.8% of XC) Density eval. .... 0.762 sec ( 15.8% of XC) XC-Functional eval. .... 0.895 sec ( 18.6% of XC) XC-Potential eval. .... 0.535 sec ( 11.1% of XC) Diagonalization .... 0.007 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.003 sec ( 0.0%) Initial guess .... 1.890 sec ( 7.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.002 sec ( 0.0%) SOSCF solution .... 0.007 sec ( 0.0%) Grid generation .... 3.904 sec ( 15.1%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651810 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.051439452 0.001690925 0.000000000 2 C : 0.002229559 -0.020168971 0.000000000 3 C : -0.005475916 -0.019362964 0.000000000 4 C : 0.051439451 -0.001690924 -0.000000000 5 C : -0.002229560 0.020168972 0.000000000 6 C : 0.005475916 0.019362966 0.000000000 7 H : 0.000019954 0.001218203 -0.000000000 8 H : -0.003026466 0.002010080 0.000000000 9 H : -0.000019954 -0.001218203 -0.000000000 10 H : 0.003026466 -0.002010081 -0.000000000 11 C : -0.037432583 0.012413036 0.000000000 12 C : 0.020235873 -0.017530602 0.000000000 13 H : 0.003051993 -0.000168536 -0.000000000 14 H : -0.000907214 0.002254916 0.000000000 15 H : 0.000756394 0.002710506 -0.000000000 16 C : 0.037432578 -0.012413036 0.000000000 17 C : -0.020235876 0.017530603 0.000000000 18 H : -0.003051994 0.000168538 -0.000000000 19 H : 0.000907211 -0.002254915 0.000000000 20 H : -0.000756395 -0.002710506 0.000000000 Norm of the cartesian gradient ... 0.107475514 RMS gradient ... 0.013875029 MAX gradient ... 0.051439452 ------- TIMINGS ------- Total SCF gradient time ... 15.685 sec One electron gradient .... 0.180 sec ( 1.1%) Prescreening matrices .... 0.039 sec ( 0.3%) Two electron gradient .... 10.755 sec ( 68.6%) XC gradient .... 3.791 sec ( 24.2%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) Polarizability ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... Analytic (CP-SCF) GBWName ... dvb_raman.gbw Electron density file ... dvb_raman.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 0.00000 0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Transforming and storing MO dipole integrals ...done ... starting polarizability calculation Opening the Dipole integral file ... (dvb_raman.dmo.tmp)done Reading Dipole-MO integrals ... done Solving CP-SCF equations ... done Reading CP-SCF coefficients ... done Doing the polarizability tensor ... done Cleaning up ... done ------------------------- THE POLARIZABILITY TENSOR ------------------------- The raw cartesian tensor (atomic units): 121.24204 -18.98583 0.00000 -18.98583 73.69454 -0.00000 0.00000 -0.00000 11.24273 diagonalized tensor: 11.24273 67.04375 127.89284 -0.00000 0.33061 -0.94377 0.00000 0.94377 0.33061 1.00000 -0.00000 -0.00000 Isotropic polarizability : 68.72644 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 20 Central differences ... used Number of displacements ... 120 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >dvb_raman.lastscf Integral program output ... >dvb_raman.lastint Gradient program output ... >dvb_raman.lastgrad Dipole moment program output ... >dvb_raman.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 296.23 cm**-1 7: 356.70 cm**-1 8: 368.27 cm**-1 9: 402.73 cm**-1 10: 479.41 cm**-1 11: 578.12 cm**-1 12: 679.71 cm**-1 13: 704.11 cm**-1 14: 798.13 cm**-1 15: 867.18 cm**-1 16: 946.90 cm**-1 17: 976.60 cm**-1 18: 1006.85 cm**-1 19: 1026.57 cm**-1 20: 1106.46 cm**-1 21: 1164.98 cm**-1 22: 1178.01 cm**-1 23: 1235.45 cm**-1 24: 1248.84 cm**-1 25: 1254.05 cm**-1 26: 1256.88 cm**-1 27: 1267.82 cm**-1 28: 1278.68 cm**-1 29: 1299.04 cm**-1 30: 1338.09 cm**-1 31: 1346.47 cm**-1 32: 1348.40 cm**-1 33: 1350.88 cm**-1 34: 1389.95 cm**-1 35: 1393.13 cm**-1 36: 1432.40 cm**-1 37: 1432.54 cm**-1 38: 1432.71 cm**-1 39: 1443.83 cm**-1 40: 1478.90 cm**-1 41: 1493.41 cm**-1 42: 1511.41 cm**-1 43: 1539.31 cm**-1 44: 1574.44 cm**-1 45: 1662.20 cm**-1 46: 1721.34 cm**-1 47: 1784.91 cm**-1 48: 1792.79 cm**-1 49: 1874.40 cm**-1 50: 3043.17 cm**-1 51: 3055.48 cm**-1 52: 3067.47 cm**-1 53: 3071.01 cm**-1 54: 3100.99 cm**-1 55: 3382.94 cm**-1 56: 3436.43 cm**-1 57: 3452.44 cm**-1 58: 3461.82 cm**-1 59: 3518.73 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 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-0.019046 17 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 0.353163 0.023897 -0.085535 -0.307223 -0.152968 -0.012945 19 -0.078871 0.049408 -0.143694 -0.530625 -0.259404 -0.024198 20 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 0.179065 0.055627 0.236833 0.032597 -0.192661 -0.126734 22 -0.102253 -0.002607 -0.410748 -0.048419 0.320160 0.213256 23 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 -0.353170 -0.023896 -0.085534 -0.307223 -0.152969 -0.012944 25 0.078874 -0.049407 -0.143693 -0.530625 -0.259406 -0.024197 26 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 -0.179067 -0.055626 0.236835 0.032595 -0.192664 -0.126736 28 0.102253 0.002608 -0.410750 -0.048417 0.320163 0.213258 29 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 30 -0.040114 0.166715 0.007618 -0.011372 0.016842 0.000967 31 0.027669 -0.208203 0.015852 -0.024578 0.038821 -0.002287 32 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 0.055897 -0.140726 -0.030928 0.008296 0.005181 -0.059883 34 -0.070934 0.212683 -0.036674 0.014472 -0.013781 -0.002277 35 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 -0.080055 -0.265997 -0.071190 0.128961 -0.198376 0.014038 37 0.060777 -0.064055 -0.150493 0.267556 -0.425537 0.033443 38 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 39 0.067329 -0.186769 0.148887 -0.008303 -0.142044 0.656728 40 0.145441 -0.288204 0.014833 -0.005606 0.002682 0.011969 41 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 42 -0.210105 0.378808 0.192779 -0.076392 0.072113 0.027973 43 0.044760 0.020865 0.394251 -0.150028 0.140902 0.008762 44 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 45 0.040115 -0.166716 0.007618 -0.011372 0.016842 0.000967 46 -0.027670 0.208203 0.015852 -0.024578 0.038821 -0.002287 47 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 48 -0.055897 0.140726 -0.030927 0.008296 0.005181 -0.059883 49 0.070934 -0.212683 -0.036674 0.014472 -0.013781 -0.002277 50 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 51 0.080053 0.265999 -0.071190 0.128962 -0.198376 0.014038 52 -0.060776 0.064054 -0.150493 0.267556 -0.425536 0.033443 53 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 54 -0.067328 0.186770 0.148887 -0.008306 -0.142046 0.656728 55 -0.145441 0.288204 0.014833 -0.005606 0.002682 0.011969 56 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 57 0.210105 -0.378812 0.192778 -0.076392 0.072113 0.027972 58 -0.044761 -0.020864 0.394252 -0.150027 0.140902 0.008761 59 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 54 55 56 57 58 59 0 -0.002166 0.000422 -0.000033 -0.002802 -0.001715 0.000379 1 0.001088 0.000330 0.003772 0.000356 -0.000031 -0.000307 2 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 -0.001281 -0.000125 -0.018675 -0.025685 -0.002403 0.000136 4 -0.001742 -0.000016 -0.036649 -0.040735 -0.004189 0.000170 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.011906 -0.001152 -0.021055 0.023641 0.001620 -0.000445 7 -0.019416 0.002197 0.040308 -0.036689 -0.001744 0.000813 8 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 9 -0.002166 -0.000422 0.000034 0.002802 0.001715 -0.000379 10 0.001088 -0.000330 -0.003771 -0.000356 0.000031 0.000307 11 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 -0.001281 0.000125 0.018675 0.025685 0.002403 -0.000136 13 -0.001742 0.000016 0.036649 0.040735 0.004189 -0.000170 14 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.011906 0.001152 0.021055 -0.023641 -0.001620 0.000445 16 -0.019416 -0.002197 -0.040308 0.036689 0.001744 -0.000813 17 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 0.018501 0.000874 0.235740 0.260602 0.027035 -0.000716 19 0.029335 0.001453 0.409167 0.449723 0.044883 -0.001310 20 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 -0.138906 0.009751 0.263759 -0.239304 -0.010564 0.006927 22 0.222322 -0.018839 -0.450465 0.406373 0.018357 -0.012169 23 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 24 0.018500 -0.000875 -0.235739 -0.260602 -0.027035 0.000716 25 0.029334 -0.001455 -0.409165 -0.449725 -0.044883 0.001308 26 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 27 -0.138907 -0.009751 -0.263757 0.239303 0.010564 -0.006927 28 0.222323 0.018839 0.450460 -0.406371 -0.018357 0.012169 29 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 -0.013309 -0.008013 0.000599 0.001686 -0.021762 0.002594 31 -0.030923 -0.002995 0.001927 0.004170 -0.058978 0.007393 32 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 33 -0.004568 0.027189 -0.001732 0.001560 -0.000450 0.059838 34 -0.038549 -0.043173 -0.000202 -0.001287 0.016520 0.035498 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.165878 0.048208 -0.008340 -0.022972 0.287210 -0.032389 37 0.358612 0.108582 -0.018605 -0.046122 0.625331 -0.075463 38 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 -0.151413 -0.485568 0.017820 -0.018261 0.018400 -0.508477 40 0.009267 -0.007345 0.000066 0.000197 0.000576 0.000283 41 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 42 0.218163 0.215615 -0.002138 0.006798 -0.060833 -0.201275 43 0.447415 0.447694 -0.002532 0.011805 -0.122398 -0.434850 44 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 45 -0.013309 0.008013 -0.000599 -0.001686 0.021762 -0.002594 46 -0.030923 0.002995 -0.001927 -0.004170 0.058978 -0.007393 47 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 48 -0.004568 -0.027189 0.001732 -0.001560 0.000450 -0.059838 49 -0.038549 0.043173 0.000202 0.001287 -0.016520 -0.035498 50 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 51 0.165878 -0.048208 0.008340 0.022972 -0.287210 0.032389 52 0.358612 -0.108582 0.018605 0.046122 -0.625331 0.075463 53 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 54 -0.151413 0.485568 -0.017818 0.018264 -0.018400 0.508477 55 0.009267 0.007345 -0.000066 -0.000197 -0.000576 -0.000283 56 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 57 0.218163 -0.215615 0.002138 -0.006798 0.060834 0.201276 58 0.447415 -0.447694 0.002532 -0.011805 0.122398 0.434850 59 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 296.23 0.000000 ( -0.000005 0.000000 0.000000) 7: 356.70 0.014060 ( 0.000000 -0.000000 -0.118574) 8: 368.27 0.027463 ( 0.067054 0.151549 -0.000000) 9: 402.73 0.000000 ( -0.000005 0.000009 0.000000) 10: 479.41 0.052896 ( -0.057469 0.222695 -0.000000) 11: 578.12 0.000000 ( 0.000005 0.000003 0.000000) 12: 679.71 0.000000 ( -0.000006 -0.000008 -0.000000) 13: 704.11 0.000000 ( -0.000000 -0.000000 0.000001) 14: 798.13 0.276446 ( -0.506257 -0.141947 -0.000000) 15: 867.18 0.000000 ( 0.000000 0.000009 0.000000) 16: 946.90 0.000000 ( 0.000000 -0.000000 0.000020) 17: 976.60 1.084441 ( 0.000000 -0.000000 -1.041365) 18: 1006.85 0.007030 ( -0.000000 -0.000000 -0.083845) 19: 1026.57 0.273616 ( -0.197307 -0.484444 -0.000000) 20: 1106.46 0.000000 ( -0.000002 -0.000004 0.000000) 21: 1164.98 16.662582 ( 0.000000 -0.000000 -4.081983) 22: 1178.01 0.000000 ( 0.000000 -0.000000 -0.000168) 23: 1235.45 3.844350 ( 1.113542 -1.613807 -0.000000) 24: 1248.84 0.000000 ( 0.000000 -0.000000 0.000001) 25: 1254.05 17.368861 ( 3.702846 -1.912536 0.000000) 26: 1256.88 0.001123 ( 0.000000 -0.000000 0.033511) 27: 1267.82 0.000000 ( -0.000002 0.000000 -0.000000) 28: 1278.68 15.889732 ( 3.427880 2.034545 -0.000000) 29: 1299.04 0.000000 ( 0.000027 -0.000003 -0.000000) 30: 1338.09 0.000000 ( -0.000000 0.000000 0.000264) 31: 1346.47 16.327297 ( 0.000000 0.000000 -4.040705) 32: 1348.40 10.013865 ( 2.082984 2.382235 0.000000) 33: 1350.88 0.000000 ( -0.000000 -0.000000 -0.000017) 34: 1389.95 91.968943 ( -0.000000 -0.000000 9.590044) 35: 1393.13 0.000000 ( 0.000016 -0.000010 0.000000) 36: 1432.40 55.041541 ( 4.522261 -5.881385 -0.000000) 37: 1432.54 0.130869 ( -0.000000 0.000000 -0.361759) 38: 1432.71 0.000001 ( -0.000418 0.000588 0.000000) 39: 1443.83 24.484621 ( -4.319544 2.413744 0.000000) 40: 1478.90 0.000000 ( -0.000000 0.000000 -0.000168) 41: 1493.41 8.965138 ( -0.000000 0.000000 2.994184) 42: 1511.41 0.000000 ( -0.000000 0.000000 0.000037) 43: 1539.31 40.738730 ( -6.372447 0.361462 -0.000000) 44: 1574.44 0.000000 ( 0.000001 0.000022 0.000000) 45: 1662.20 16.822207 ( 0.184918 4.097318 -0.000000) 46: 1721.34 4.748109 ( -1.040616 -1.914478 -0.000000) 47: 1784.91 0.000000 ( -0.000007 -0.000001 -0.000000) 48: 1792.79 0.000000 ( -0.000016 0.000006 -0.000000) 49: 1874.40 0.000000 ( 0.000003 0.000006 0.000000) 50: 3043.17 50.596450 ( 6.093488 -3.669584 0.000000) 51: 3055.48 54.799369 ( -3.228945 -6.661327 0.000000) 52: 3067.47 84.458612 ( -8.675761 -3.031465 0.000000) 53: 3071.01 85.062429 ( 8.541932 3.478192 -0.000000) 54: 3100.99 243.535132 ( 1.764423 15.505546 -0.000000) 55: 3382.94 0.000000 ( -0.000010 -0.000015 -0.000000) 56: 3436.43 0.000000 ( 0.000037 -0.000024 -0.000000) 57: 3452.44 0.000000 ( 0.000008 -0.000003 -0.000000) 58: 3461.82 0.000000 ( 0.000003 0.000001 0.000000) 59: 3518.73 0.000000 ( -0.000003 -0.000012 -0.000000) -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 6: 296.23 5.291229 0.399982 7: 356.70 0.000000 0.749764 8: 368.27 0.000000 0.202068 9: 402.73 0.976317 0.162632 10: 479.41 0.000000 0.612647 11: 578.12 7.458978 0.357454 12: 679.71 6.055477 0.742006 13: 704.11 0.154427 0.750000 14: 798.13 0.000000 0.226497 15: 867.18 7.842749 0.673043 16: 946.90 7.091902 0.750000 17: 976.60 0.000000 0.749997 18: 1006.85 0.000000 0.749671 19: 1026.57 0.000000 0.241415 20: 1106.46 12.679601 0.471705 21: 1164.98 0.000000 0.749992 22: 1178.01 5.473885 0.750000 23: 1235.45 0.000000 0.270474 24: 1248.84 11.839364 0.750000 25: 1254.05 0.000000 0.177564 26: 1256.88 0.000000 0.749607 27: 1267.82 199.408614 0.233086 28: 1278.68 0.000000 0.167578 29: 1299.04 26.335727 0.479054 30: 1338.09 14.081733 0.750000 31: 1346.47 0.000000 0.749997 32: 1348.40 0.000000 0.371564 33: 1350.88 10.150516 0.750000 34: 1389.95 0.000000 0.749984 35: 1393.13 23.310894 0.740401 36: 1432.40 0.000000 0.186477 37: 1432.54 0.000000 0.749645 38: 1432.71 5.353993 0.185639 39: 1443.83 0.000000 0.549813 40: 1478.90 7.751502 0.750000 41: 1493.41 0.000000 0.749994 42: 1511.41 3.218171 0.750000 43: 1539.31 0.000000 0.486703 44: 1574.44 203.339136 0.332300 45: 1662.20 0.000000 0.325799 46: 1721.34 0.000000 0.683782 47: 1784.91 579.893880 0.407292 48: 1792.79 25.008264 0.411520 49: 1874.40 247.925644 0.262151 50: 3043.17 0.000000 0.528177 51: 3055.48 0.000000 0.199678 52: 3067.47 0.000000 0.456611 53: 3071.01 0.000000 0.161593 54: 3100.99 0.000000 0.731320 55: 3382.94 79.706283 0.177223 56: 3436.43 54.881151 0.749969 57: 3452.44 130.883936 0.184842 58: 3461.82 75.493021 0.345410 59: 3518.73 124.856489 0.546770 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 54 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -382.04265181 Eh Zero point energy ... 0.19298283 Eh 121.10 kcal/mol Thermal vibrational correction ... 0.00262887 Eh 1.65 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -381.84420756 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00546142 Eh 3.43 kcal/mol Non-thermal (ZPE) correction 0.19298283 Eh 121.10 kcal/mol ----------------------------------------------------------------------- Total correction 0.19844425 Eh 124.53 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltmann's constant Total free energy ... -381.84420756 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -381.84326335 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00372986 Eh 2.34 kcal/mol Rotational entropy ... 0.01296357 Eh 8.13 kcal/mol Translational entropy ... 0.01924489 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03593832 Eh 22.55 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet croorectly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 614508.3865973 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 614508.3866 T*S(rot)= 8.79 kcal/mol T*S(tot)= 23.20 kcal/mol sn= 2 qrot/sn= 307254.1933 T*S(rot)= 8.37 kcal/mol T*S(tot)= 22.79 kcal/mol sn= 3 qrot/sn= 204836.1289 T*S(rot)= 8.13 kcal/mol T*S(tot)= 22.55 kcal/mol sn= 4 qrot/sn= 153627.0966 T*S(rot)= 7.96 kcal/mol T*S(tot)= 22.38 kcal/mol sn= 5 qrot/sn= 122901.6773 T*S(rot)= 7.83 kcal/mol T*S(tot)= 22.25 kcal/mol sn= 6 qrot/sn= 102418.0644 T*S(rot)= 7.72 kcal/mol T*S(tot)= 22.14 kcal/mol sn= 7 qrot/sn= 87786.9124 T*S(rot)= 7.63 kcal/mol T*S(tot)= 22.05 kcal/mol sn= 8 qrot/sn= 76813.5483 T*S(rot)= 7.55 kcal/mol T*S(tot)= 21.97 kcal/mol sn= 9 qrot/sn= 68278.7096 T*S(rot)= 7.48 kcal/mol T*S(tot)= 21.90 kcal/mol sn=10 qrot/sn= 61450.8387 T*S(rot)= 7.42 kcal/mol T*S(tot)= 21.84 kcal/mol sn=11 qrot/sn= 55864.3988 T*S(rot)= 7.36 kcal/mol T*S(tot)= 21.78 kcal/mol sn=12 qrot/sn= 51209.0322 T*S(rot)= 7.31 kcal/mol T*S(tot)= 21.73 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -381.84326335 Eh Total entropy correction ... -0.03593832 Eh -22.55 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -381.87920168 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16345014 Eh 102.57 kcal/mol Total Time for Numerical Frequencies : 6281.193 sec Time for Reference State(s) : 47.538 sec Time for Displacements : 6232.999 sec Timings for individual modules: Sum of individual times ... 125.654 sec (= 2.094 min) GTO integral calculation ... 1.231 sec (= 0.021 min) 1.0 % SCF iterations ... 37.387 sec (= 0.623 min) 29.8 % Solution of CP-SCF eqns. ... 55.620 sec (= 0.927 min) 44.3 % SCF Gradient evaluation ... 31.415 sec (= 0.524 min) 25.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 46 minutes 0 seconds 741 msec cclib-1.1/data/ORCA/basicORCA2.9/dvb_sp_un.out0000664000175000017500000057622212106006165020504 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ###################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ###################################################### Program Version 2.9.0 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Robert Izsak : Overlap fitted RIJCOSX Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods Simone Kossmann : Meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CI Christoph Riplinger : Improved optimizer, TS searches, QM/MM Barbara Sandhoefer : DKH, picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package), F12 methods Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = dvb_sp_un.inp | 1> # Single point unrestricted B3LYP/sto-3g calc | 2> ! UKS STO-3G B3LYP UseSym | 3> %output | 4> PrintLevel Normal | 5> Print[ P_MOs ] 1 | 6> Print[ P_Overlap ] 1 | 7> end | 8> * xyz 0 1 | 9> C 0.27867948 -1.36683162 0.00000000 | 10> C 1.32303041 -0.44173575 0.00000000 | 11> C 1.04434506 0.92484978 0.00000000 | 12> C -0.27867948 1.36683162 0.00000000 | 13> C -1.32303041 0.44173575 0.00000000 | 14> C -1.04434506 -0.92484978 0.00000000 | 15> H 2.36595443 -0.79037726 0.00000000 | 16> H 1.86746094 1.65407997 0.00000000 | 17> H -2.36595443 0.79037726 0.00000000 | 18> H -1.86746094 -1.65407997 0.00000000 | 19> C -0.58659169 2.87589931 0.00000000 | 20> C 0.36350188 3.80076420 0.00000000 | 21> H -1.65647768 3.12394312 0.00000000 | 22> H 0.14429560 4.87693235 0.00000000 | 23> H 1.43338788 3.55272039 0.00000000 | 24> C 0.58659169 -2.87589931 0.00000000 | 25> C -0.36350188 -3.80076420 0.00000000 | 26> H 1.65647768 -3.12394312 0.00000000 | 27> H -0.14429560 -4.87693235 0.00000000 | 28> H -1.43338788 -3.55272039 0.00000000 | 29> * | 30> | 31> | 32> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... dvb_sp_un.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_sp_un Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.000 sec Producing symmetrization matrix ... done ( 0.000 sec) Total time needed ... 0.003 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 0.079065 0.235175 0.000000 9 -0.054479 -0.337404 0.000000 0.235175 -0.192253 0.000000 10 0.000000 0.001843 0.000000 -0.003674 0.002121 0.000001 11 0.001843 0.061276 0.000000 -0.078067 0.045070 0.037989 12 0.000000 0.000000 0.025662 0.000000 0.000000 0.000000 13 0.003674 0.078067 0.000000 -0.084157 0.063401 0.062981 14 -0.002121 -0.045070 0.000000 0.063401 -0.010941 0.000002 15 0.000000 0.000422 0.000000 -0.001121 -0.000000 0.000000 16 0.000422 0.026385 0.000000 -0.042381 -0.000000 0.001845 17 0.000000 0.000000 0.010188 0.000000 0.000000 0.000000 18 0.001121 0.042381 0.000000 -0.063228 -0.000000 0.003678 19 0.000000 0.000000 0.000000 -0.000000 0.010188 0.002124 20 0.000000 0.001845 0.000000 -0.003678 -0.002124 0.000000 21 0.001845 0.061320 0.000000 -0.078113 -0.045107 0.000423 22 0.000000 0.000000 0.025682 0.000000 0.000000 0.000000 23 0.003678 0.078113 0.000000 -0.084186 -0.063445 0.000561 24 0.002124 0.045107 0.000000 -0.063445 -0.010955 0.000972 25 0.000001 0.037972 0.000000 -0.031474 -0.054521 0.000000 26 0.037972 0.367203 0.000000 -0.194850 -0.337534 0.001843 27 0.000000 0.000000 0.215005 0.000000 0.000000 0.000000 28 0.031474 0.194850 0.000000 0.079255 -0.235156 -0.000001 29 0.054521 0.337534 0.000000 -0.235156 -0.192349 0.004243 30 0.005291 0.095590 0.000000 -0.008439 0.123313 0.060887 31 0.000092 0.006444 0.000000 -0.008272 0.006762 0.005291 32 0.000092 0.006450 0.000000 -0.008278 -0.006769 0.000012 33 0.005292 0.095614 0.000000 -0.008410 -0.123341 0.000092 34 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 0.000000 0.000293 0.000000 -0.000645 -0.000000 0.000002 36 0.000000 0.000000 0.000094 0.000000 0.000000 0.000000 37 0.000000 0.000645 0.000000 -0.001344 -0.000000 0.000008 38 0.000000 0.000000 0.000000 -0.000000 0.000094 0.000003 39 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 0.000000 0.000012 0.000000 -0.000031 0.000007 0.000000 41 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 42 0.000000 0.000031 0.000000 -0.000075 0.000017 0.000000 43 -0.000000 -0.000007 0.000000 0.000017 0.000000 0.000000 44 0.000000 0.000086 0.000000 -0.000181 -0.000038 0.000000 45 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 46 0.000000 0.000049 0.000000 -0.000099 0.000046 0.000007 47 0.000000 0.026588 0.000000 0.044587 0.000007 0.000000 48 0.026588 0.298494 0.000000 0.336362 0.000050 0.001144 49 0.000000 0.000000 0.164306 0.000000 0.000000 0.000000 50 -0.044587 -0.336362 0.000000 -0.314114 -0.000071 -0.002437 51 -0.000007 -0.000050 0.000000 -0.000071 0.164306 0.001315 52 0.000000 0.001263 0.000000 0.002714 -0.001341 0.000000 53 0.001263 0.049268 0.000000 0.066607 -0.032926 0.000003 54 0.000000 0.000000 0.020155 0.000000 0.000000 0.000000 55 -0.002714 -0.066607 0.000000 -0.078557 0.048795 -0.000010 56 0.001341 0.032926 0.000000 0.048795 -0.003966 0.000008 57 0.004445 0.084383 0.000000 0.099133 0.049593 0.001149 58 0.000056 0.004732 0.000000 0.007603 -0.002529 0.000000 59 0.000909 0.028273 0.000000 0.027062 -0.031790 0.000003 6 7 8 9 10 11 0 0.037948 0.000000 0.031468 -0.054479 0.000000 0.001843 1 0.367071 0.000000 0.194886 -0.337404 0.001843 0.061276 2 0.000000 0.214903 0.000000 0.000000 0.000000 0.000000 3 -0.194886 0.000000 0.079065 0.235175 -0.003674 -0.078067 4 0.337404 0.000000 0.235175 -0.192253 0.002121 0.045070 5 0.248362 0.000000 0.000000 0.000000 0.000001 0.037989 6 1.000000 0.000000 -0.000000 0.000000 0.037989 0.367296 7 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 8 -0.000000 0.000000 1.000000 0.000000 -0.062981 -0.389806 9 0.000000 0.000000 0.000000 1.000000 -0.000002 -0.000015 10 0.037989 0.000000 -0.062981 -0.000002 1.000000 0.248362 11 0.367296 0.000000 -0.389806 -0.000015 0.248362 1.000000 12 0.000000 0.215078 0.000000 0.000000 0.000000 0.000000 13 0.389806 0.000000 -0.328105 -0.000021 -0.000000 0.000000 14 0.000015 0.000000 -0.000021 0.215078 -0.000000 -0.000000 15 0.001845 0.000000 -0.003678 -0.002124 0.000001 0.037972 16 0.061320 0.000000 -0.078113 -0.045107 0.037972 0.367203 17 0.000000 0.025682 0.000000 0.000000 0.000000 0.000000 18 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0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 26.39 (65.96%) Average number of basis functions per batch ... 43.32 (72.20%) Average number of large shells per batch ... 19.63 (74.40%) Average number of large basis fcns per batch ... 33.05 (76.28%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.732 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.5 sec) promolecular density results # of electrons = 69.993220152 EX = -54.296898468 EC = -2.299010599 EX+EC = -56.595909066 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 Irrep occupations for operator 1 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779344 0.000000000000 0.02853767 0.00212705 0.0807540 0.7000 1 -382.0079986969 -0.021220762510 0.01447952 0.00110020 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217161 -0.011423019213 0.02555639 0.00195288 0.0218495 0.0000 3 -382.0403768815 -0.020955165349 0.00990928 0.00073973 0.0118423 0.0000 4 -382.0416834939 -0.001306612449 0.00135398 0.00007618 0.0008461 0.0000 5 -382.0416845490 -0.000001055085 0.00098744 0.00004221 0.0014662 0.0000 6 -382.0416902515 -0.000005702461 0.00021699 0.00000918 0.0002432 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 23.98 (59.96%) Average number of basis functions per batch ... 39.54 (65.90%) Average number of large shells per batch ... 17.27 (72.00%) Average number of large basis fcns per batch ... 29.24 (73.96%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 3.3 sec Final integration ... done ( 1.7 sec) Change in XC energy ... -0.000961402 Integrated number of electrons ... 69.999494279 Previous integrated no of electrons ... 69.995549583 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265173 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878780 Eh -22641.19857 eV One Electron Energy: -1408.66323071 Eh -38331.67525 eV Two Electron Energy: 576.61444291 Eh 15690.47668 eV Virial components: Potential Energy : -758.06956094 Eh -20628.12147 eV Kinetic Energy : 376.02690921 Eh 10232.21240 eV Virial Ratio : 2.01599817 DFT components: N(Alpha) : 34.999747139283 electrons N(Beta) : 34.999747139283 electrons N(Total) : 69.999494278566 electrons E(X) : -43.840631259927 Eh E(C) : -2.721485611345 Eh E(XC) : -46.562116871272 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.9386e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 7.3881e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 3.5913e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 1.1724e-04 Tolerance : 1.0000e-06 **** THE GBW FILE WAS UPDATED (dvb_sp_un.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_sp_un.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_sp_un.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) Irrep 0 1.0000 -10.013857 -272.4909 1-Bu 1 1.0000 -10.013792 -272.4891 1-Ag 2 1.0000 -10.003566 -272.2109 2-Bu 3 1.0000 -10.003565 -272.2108 2-Ag 4 1.0000 -10.002760 -272.1889 3-Bu 5 1.0000 -10.002726 -272.1880 3-Ag 6 1.0000 -10.001684 -272.1597 4-Bu 7 1.0000 -10.001575 -272.1567 4-Ag 8 1.0000 -9.988046 -271.7885 5-Bu 9 1.0000 -9.988046 -271.7885 5-Ag 10 1.0000 -0.814345 -22.1594 6-Ag 11 1.0000 -0.751392 -20.4464 6-Bu 12 1.0000 -0.717007 -19.5108 7-Ag 13 1.0000 -0.700465 -19.0606 7-Bu 14 1.0000 -0.666530 -18.1372 8-Bu 15 1.0000 -0.581439 -15.8218 8-Ag 16 1.0000 -0.556944 -15.1552 9-Ag 17 1.0000 -0.528211 -14.3733 9-Bu 18 1.0000 -0.508445 -13.8355 10-Ag 19 1.0000 -0.458267 -12.4701 11-Ag 20 1.0000 -0.434943 -11.8354 10-Bu 21 1.0000 -0.406761 -11.0685 11-Bu 22 1.0000 -0.395907 -10.7732 12-Bu 23 1.0000 -0.393534 -10.7086 12-Ag 24 1.0000 -0.371854 -10.1187 13-Bu 25 1.0000 -0.354148 -9.6369 14-Bu 26 1.0000 -0.345318 -9.3966 13-Ag 27 1.0000 -0.326470 -8.8837 1-Au 28 1.0000 -0.301600 -8.2070 15-Bu 29 1.0000 -0.291775 -7.9396 14-Ag 30 1.0000 -0.277236 -7.5440 15-Ag 31 1.0000 -0.259429 -7.0594 1-Bg 32 1.0000 -0.212256 -5.7758 2-Au 33 1.0000 -0.193843 -5.2747 2-Bg 34 1.0000 -0.156321 -4.2537 3-Bg 35 0.0000 0.053317 1.4508 3-Au 36 0.0000 0.094474 2.5708 4-Au 37 0.0000 0.120228 3.2716 4-Bg 38 0.0000 0.185218 5.0400 5-Au 39 0.0000 0.284072 7.7300 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333170 9.0660 16-Bu 42 0.0000 0.369076 10.0431 17-Bu 43 0.0000 0.373837 10.1726 17-Ag 44 0.0000 0.416577 11.3356 18-Bu 45 0.0000 0.419674 11.4199 18-Ag 46 0.0000 0.425191 11.5700 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472532 12.8582 20-Bu 49 0.0000 0.499623 13.5954 20-Ag 50 0.0000 0.542519 14.7627 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10-Ag 19 1.0000 -0.458267 -12.4701 11-Ag 20 1.0000 -0.434943 -11.8354 10-Bu 21 1.0000 -0.406761 -11.0685 11-Bu 22 1.0000 -0.395907 -10.7732 12-Bu 23 1.0000 -0.393534 -10.7086 12-Ag 24 1.0000 -0.371854 -10.1187 13-Bu 25 1.0000 -0.354148 -9.6369 14-Bu 26 1.0000 -0.345318 -9.3966 13-Ag 27 1.0000 -0.326470 -8.8837 1-Au 28 1.0000 -0.301600 -8.2070 15-Bu 29 1.0000 -0.291775 -7.9396 14-Ag 30 1.0000 -0.277236 -7.5440 15-Ag 31 1.0000 -0.259429 -7.0594 1-Bg 32 1.0000 -0.212256 -5.7758 2-Au 33 1.0000 -0.193843 -5.2747 2-Bg 34 1.0000 -0.156321 -4.2537 3-Bg 35 0.0000 0.053317 1.4508 3-Au 36 0.0000 0.094474 2.5708 4-Au 37 0.0000 0.120228 3.2716 4-Bg 38 0.0000 0.185218 5.0400 5-Au 39 0.0000 0.284072 7.7300 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333170 9.0660 16-Bu 42 0.0000 0.369076 10.0431 17-Bu 43 0.0000 0.373837 10.1726 17-Ag 44 0.0000 0.416577 11.3356 18-Bu 45 0.0000 0.419674 11.4199 18-Ag 46 0.0000 0.425191 11.5700 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472532 12.8582 20-Bu 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0.116103 3C 2s 0.228973 0.206123 -0.400012 -0.242363 -0.243332 -0.708345 3C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3C 1px -0.414872 -0.015302 0.042923 0.150667 -0.172077 0.051784 3C 1py 0.165247 -0.026817 -0.112378 -0.241898 -0.128897 0.031502 4C 1s 0.015776 0.037567 -0.065123 0.073684 -0.072018 -0.091852 4C 2s -0.095278 -0.231250 0.387721 -0.455515 0.443765 0.577530 4C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4C 1px -0.186256 0.138572 0.042116 -0.117910 -0.308845 -0.269749 4C 1py 0.188373 -0.038281 -0.123139 0.072383 -0.323824 -0.047343 5C 1s 0.010351 0.042942 0.091716 -0.085711 0.022866 -0.049492 5C 2s -0.068259 -0.265433 -0.557902 0.526999 -0.130931 0.312890 5C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5C 1px -0.286030 -0.168105 -0.092883 -0.017185 -0.108498 0.289646 5C 1py 0.326299 0.192740 0.041534 0.005050 -0.229154 0.137825 6H 1s -0.104179 0.191433 0.280519 0.252682 0.667833 -0.413157 7H 1s -0.461618 0.322540 -0.302662 -0.181696 0.067364 -0.194264 8H 1s 0.104179 0.191433 -0.280519 0.252682 -0.667833 -0.413157 9H 1s 0.461618 0.322540 0.302662 -0.181696 -0.067364 -0.194264 10C 1s 0.099455 -0.055154 -0.060016 -0.046338 0.052218 -0.098663 10C 2s -0.573106 0.333435 0.377810 0.292583 -0.331269 0.599596 10C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10C 1px -0.267341 -0.203181 0.081654 0.136780 0.067950 0.053202 10C 1py 0.096071 -0.250801 -0.283330 -0.274138 0.175804 -0.155726 11C 1s -0.056713 0.043514 -0.081198 -0.097938 0.003102 0.062381 11C 2s 0.329467 -0.255156 0.515844 0.619587 -0.025908 -0.377421 11C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11C 1px -0.041453 -0.330132 -0.173757 -0.148772 0.301945 0.049350 11C 1py 0.053840 -0.274159 0.238192 0.213553 0.036129 0.029918 12H 1s 0.297869 -0.521568 -0.380922 -0.341969 0.369706 -0.398803 13H 1s -0.245928 -0.202426 -0.415044 -0.440048 0.296742 0.239546 14H 1s -0.141157 0.503416 -0.338419 -0.394958 -0.168896 0.165178 15C 1s -0.099455 -0.055154 0.060016 -0.046338 -0.052218 -0.098663 15C 2s 0.573106 0.333435 -0.377810 0.292583 0.331269 0.599596 15C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 15C 1px -0.267341 0.203181 0.081654 -0.136780 0.067950 -0.053202 15C 1py 0.096071 0.250801 -0.283330 0.274138 0.175804 0.155726 16C 1s 0.056713 0.043514 0.081198 -0.097938 -0.003102 0.062381 16C 2s -0.329467 -0.255156 -0.515844 0.619587 0.025908 -0.377421 16C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16C 1px -0.041453 0.330132 -0.173757 0.148772 0.301945 -0.049350 16C 1py 0.053840 0.274159 0.238192 -0.213553 0.036129 -0.029918 17H 1s -0.297869 -0.521568 0.380922 -0.341969 -0.369706 -0.398803 18H 1s 0.245928 -0.202426 0.415044 -0.440048 -0.296742 0.239546 19H 1s 0.141157 0.503416 0.338419 -0.394958 0.168896 0.165178 48 49 50 51 52 53 0.47253 0.49962 0.54252 0.57424 0.59042 0.61383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.057909 0.015689 0.097812 0.002245 0.002593 -0.074454 0C 2s -0.353105 -0.097397 -0.660434 0.000363 -0.016260 0.522100 0C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0C 1px 0.104844 -0.082331 0.579535 -0.022031 0.023800 0.061702 0C 1py -0.160119 -0.353058 0.017886 -0.541585 -0.212112 0.306674 1C 1s -0.053102 -0.109864 -0.030042 -0.101197 -0.023272 -0.021189 1C 2s 0.326331 0.704670 0.200563 0.689901 0.166092 0.143489 1C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 1C 1px 0.150116 -0.173761 0.122151 0.013188 -0.382694 -0.705851 1C 1py -0.170310 0.018838 -0.467350 -0.000240 -0.536528 0.384063 2C 1s 0.061854 0.114167 -0.053755 -0.014072 0.017746 0.084537 2C 2s -0.381059 -0.734553 0.354783 0.111689 -0.130581 -0.591188 2C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2C 1px 0.162372 -0.187326 -0.063118 -0.528792 -0.400190 -0.411955 2C 1py -0.196948 -0.067821 -0.409663 -0.192077 0.517489 -0.289363 3C 1s -0.057909 0.015689 0.097812 -0.002245 0.002593 0.074454 3C 2s 0.353105 -0.097397 -0.660434 -0.000363 -0.016260 -0.522100 3C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3C 1px 0.104844 0.082331 -0.579535 -0.022031 -0.023800 0.061702 3C 1py -0.160119 0.353058 -0.017886 -0.541585 0.212112 0.306674 4C 1s 0.053102 -0.109864 -0.030042 0.101197 -0.023272 0.021189 4C 2s -0.326331 0.704670 0.200563 -0.689901 0.166092 -0.143489 4C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4C 1px 0.150116 0.173761 -0.122151 0.013188 0.382694 -0.705851 4C 1py -0.170310 -0.018838 0.467350 -0.000240 0.536528 0.384063 5C 1s -0.061854 0.114167 -0.053755 0.014072 0.017746 -0.084537 5C 2s 0.381059 -0.734553 0.354783 -0.111689 -0.130581 0.591188 5C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5C 1px 0.162372 0.187326 0.063118 -0.528792 0.400190 -0.411955 5C 1py -0.196948 0.067821 0.409663 -0.192077 -0.517489 -0.289363 6H 1s -0.085261 -0.266946 0.177742 -0.282107 0.451798 -0.048308 7H 1s 0.502468 0.370968 0.085188 -0.087677 -0.465621 0.276754 8H 1s 0.085261 -0.266946 0.177742 0.282107 0.451798 0.048308 9H 1s -0.502468 0.370968 0.085188 0.087677 -0.465621 -0.276754 10C 1s 0.064269 -0.015762 0.056694 0.008634 -0.040043 -0.047352 10C 2s -0.392945 0.120047 -0.373389 -0.071681 0.282047 0.324640 10C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10C 1px 0.159028 0.106899 0.111056 -0.099123 -0.165088 0.077663 10C 1py 0.020458 -0.014919 0.124970 -0.319012 0.115555 0.026057 11C 1s -0.114648 -0.066022 -0.021618 -0.012755 0.041343 -0.002328 11C 2s 0.724335 0.426228 0.139587 0.100054 -0.283656 0.018449 11C 1pz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11C 1px -0.062753 -0.302913 -0.218862 0.474361 -0.170247 -0.173460 11C 1py 0.111221 0.196826 -0.258332 0.014361 0.143380 0.156084 12H 1s 0.274739 0.009354 0.267851 -0.255116 -0.097277 -0.099185 13H 1s -0.391914 -0.446680 -0.247491 0.339993 -0.020672 -0.132550 14H 1s -0.487703 -0.303824 0.183555 -0.208502 0.128156 -0.113054 15C 1s -0.064269 -0.015762 0.056694 -0.008634 -0.040043 0.047352 15C 2s 0.392945 0.120047 -0.373389 0.071681 0.282047 -0.324640 15C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15C 1px 0.159028 -0.106899 -0.111056 -0.099123 0.165088 0.077663 15C 1py 0.020458 0.014919 -0.124970 -0.319012 -0.115555 0.026057 16C 1s 0.114648 -0.066022 -0.021618 0.012755 0.041343 0.002328 16C 2s -0.724335 0.426228 0.139587 -0.100054 -0.283656 -0.018449 16C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 16C 1px -0.062753 0.302913 0.218862 0.474361 0.170247 -0.173460 16C 1py 0.111221 -0.196826 0.258332 0.014361 -0.143380 0.156084 17H 1s -0.274739 0.009354 0.267851 0.255116 -0.097277 0.099185 18H 1s 0.391914 -0.446680 -0.247491 -0.339993 -0.020672 0.132550 19H 1s 0.487703 -0.303824 0.183555 0.208502 0.128156 0.113054 54 55 56 57 58 59 0.63021 0.64944 0.69650 0.74675 0.80996 0.81975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.073827 -0.009248 -0.002985 -0.004680 0.000151 0.061793 0C 2s -0.499254 0.039445 0.012715 0.032693 -0.002666 -0.473454 0C 1pz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0C 1px -0.018827 0.469649 0.165872 -0.030739 0.020558 0.656451 0C 1py 0.327363 0.038981 -0.242393 0.476764 0.737526 0.011717 1C 1s 0.010538 -0.019058 0.019109 0.040925 0.012262 -0.061544 1C 2s -0.088815 0.134622 -0.138690 -0.306810 -0.093756 0.457174 1C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 1C 1px -0.074262 -0.233948 0.458942 -0.106681 -0.472206 -0.325264 1C 1py -0.150799 -0.169723 -0.141149 0.148894 0.362730 -0.565743 2C 1s 0.058672 0.023162 -0.019057 0.025675 -0.012997 0.061151 2C 2s -0.401013 -0.155413 0.137959 -0.194990 0.097965 -0.455384 2C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2C 1px 0.246326 -0.120894 0.487743 0.208252 -0.473082 -0.325610 2C 1py 0.237061 -0.276793 -0.018329 0.098128 -0.384879 0.584199 3C 1s -0.073827 -0.009248 -0.002985 0.004680 0.000151 -0.061793 3C 2s 0.499254 0.039445 0.012715 -0.032693 -0.002666 0.473454 3C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3C 1px -0.018827 -0.469649 -0.165872 -0.030739 -0.020558 0.656451 3C 1py 0.327363 -0.038981 0.242393 0.476764 -0.737526 0.011717 4C 1s -0.010538 -0.019058 0.019109 -0.040925 0.012262 0.061544 4C 2s 0.088815 0.134622 -0.138690 0.306810 -0.093756 -0.457174 4C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4C 1px -0.074262 0.233948 -0.458942 -0.106681 0.472206 -0.325264 4C 1py -0.150799 0.169723 0.141149 0.148894 -0.362730 -0.565743 5C 1s -0.058672 0.023162 -0.019057 -0.025675 -0.012997 -0.061151 5C 2s 0.401013 -0.155413 0.137959 0.194990 0.097965 0.455384 5C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5C 1px 0.246326 0.120894 -0.487743 0.208252 0.473082 -0.325610 5C 1py 0.237061 0.276793 0.018329 0.098128 0.384879 0.584199 6H 1s 0.120368 0.151910 -0.017465 0.050538 -0.018524 0.259919 7H 1s 0.150274 0.236760 0.163292 0.058675 0.038595 -0.284532 8H 1s -0.120368 0.151910 -0.017465 -0.050538 -0.018524 -0.259919 9H 1s -0.150274 0.236760 0.163292 -0.058675 0.038595 0.284532 10C 1s -0.041303 0.020180 -0.061697 0.065169 -0.031791 -0.012887 10C 2s 0.315544 -0.124680 0.479748 -0.507603 0.257232 0.078255 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10C 1px -0.545352 -0.452361 -0.441072 0.275262 -0.157556 0.253753 10C 1py -0.096769 -0.379204 0.471742 -0.732014 0.492565 -0.015706 11C 1s 0.022150 -0.019903 0.059175 -0.071693 0.040185 -0.001431 11C 2s -0.163016 0.143620 -0.454320 0.559794 -0.325442 0.020189 11C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11C 1px 0.261950 0.509860 -0.265664 0.443615 -0.253363 -0.061491 11C 1py 0.556998 0.252649 0.607914 -0.536572 0.321028 -0.149568 12H 1s -0.337293 -0.342567 -0.001208 -0.192557 0.162766 0.040281 13H 1s 0.263896 0.324187 -0.023771 0.110081 -0.059105 -0.045269 14H 1s -0.412677 -0.420011 -0.161184 0.009502 -0.028575 0.131459 15C 1s 0.041303 0.020180 -0.061697 -0.065169 -0.031791 0.012887 15C 2s -0.315544 -0.124680 0.479748 0.507603 0.257232 -0.078255 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15C 1px -0.545352 0.452361 0.441072 0.275262 0.157556 0.253753 15C 1py -0.096769 0.379204 -0.471742 -0.732014 -0.492565 -0.015706 16C 1s -0.022150 -0.019903 0.059175 0.071693 0.040185 0.001431 16C 2s 0.163016 0.143620 -0.454320 -0.559794 -0.325442 -0.020189 16C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16C 1px 0.261950 -0.509860 0.265664 0.443615 0.253363 -0.061491 16C 1py 0.556998 -0.252649 -0.607914 -0.536572 -0.321028 -0.149568 17H 1s 0.337293 -0.342567 -0.001208 0.192557 0.162766 -0.040281 18H 1s -0.263896 0.324187 -0.023771 -0.110081 -0.059105 0.045269 19H 1s 0.412677 -0.420011 -0.161184 -0.009502 -0.028575 -0.131459 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.003873 0.000000 1 C : -0.078936 -0.000000 2 C : -0.077165 0.000000 3 C : -0.003873 0.000000 4 C : -0.078936 -0.000000 5 C : -0.077165 0.000000 6 H : 0.078378 0.000000 7 H : 0.079558 -0.000000 8 H : 0.078378 0.000000 9 H : 0.079558 -0.000000 10 C : -0.075481 -0.000000 11 C : -0.155569 0.000000 12 H : 0.078615 0.000000 13 H : 0.077990 0.000000 14 H : 0.076482 -0.000000 15 C : -0.075481 -0.000000 16 C : -0.155569 -0.000000 17 H : 0.078615 0.000000 18 H : 0.077990 0.000000 19 H : 0.076482 -0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.130898 s : 3.130898 pz : 0.992999 p : 2.872975 px : 0.928982 py : 0.950993 1 C s : 3.140709 s : 3.140709 pz : 1.003594 p : 2.938227 px : 0.961312 py : 0.973320 2 C s : 3.139295 s : 3.139295 pz : 1.000865 p : 2.937870 px : 0.959634 py : 0.977370 3 C s : 3.130898 s : 3.130898 pz : 0.992999 p : 2.872975 px : 0.928982 py : 0.950993 4 C s : 3.140709 s : 3.140709 pz : 1.003594 p : 2.938227 px : 0.961312 py : 0.973320 5 C s : 3.139295 s : 3.139295 pz : 1.000865 p : 2.937870 px : 0.959634 py : 0.977370 6 H s : 0.921622 s : 0.921622 7 H s : 0.920442 s : 0.920442 8 H s : 0.921622 s : 0.921622 9 H s : 0.920442 s : 0.920442 10 C s : 3.158317 s : 3.158317 pz : 0.994817 p : 2.917164 px : 0.933909 py : 0.988438 11 C s : 3.162269 s : 3.162269 pz : 1.007725 p : 2.993300 px : 0.997247 py : 0.988329 12 H s : 0.921385 s : 0.921385 13 H s : 0.922010 s : 0.922010 14 H s : 0.923518 s : 0.923518 15 C s : 3.158317 s : 3.158317 pz : 0.994817 p : 2.917164 px : 0.933909 py : 0.988438 16 C s : 3.162269 s : 3.162269 pz : 1.007725 p : 2.993300 px : 0.997247 py : 0.988329 17 H s : 0.921385 s : 0.921385 18 H s : 0.922010 s : 0.922010 19 H s : 0.923518 s : 0.923518 SPIN 0 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 2 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 5 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 H s : 0.000000 s : 0.000000 7 H s : -0.000000 s : -0.000000 8 H s : 0.000000 s : 0.000000 9 H s : -0.000000 s : -0.000000 10 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 11 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 13 H s : 0.000000 s : 0.000000 14 H s : -0.000000 s : -0.000000 15 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 16 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 18 H s : 0.000000 s : 0.000000 19 H s : -0.000000 s : -0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.003405 0.000000 1 C : -0.045809 -0.000000 2 C : -0.045308 0.000000 3 C : 0.003405 0.000000 4 C : -0.045809 -0.000000 5 C : -0.045308 0.000000 6 H : 0.042781 0.000000 7 H : 0.045015 -0.000000 8 H : 0.042781 0.000000 9 H : 0.045015 -0.000000 10 C : -0.037783 -0.000000 11 C : -0.093494 0.000000 12 H : 0.042740 0.000000 13 H : 0.044187 0.000000 14 H : 0.044266 -0.000000 15 C : -0.037783 -0.000000 16 C : -0.093494 0.000000 17 H : 0.042740 0.000000 18 H : 0.044187 0.000000 19 H : 0.044266 -0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 3.026793 s : 3.026793 pz : 0.992229 p : 2.969802 px : 0.972684 py : 1.004888 1 C s : 3.020733 s : 3.020733 pz : 1.003820 p : 3.025076 px : 1.010549 py : 1.010708 2 C s : 3.020107 s : 3.020107 pz : 1.001225 p : 3.025201 px : 1.009110 py : 1.014866 3 C s : 3.026793 s : 3.026793 pz : 0.992229 p : 2.969802 px : 0.972684 py : 1.004888 4 C s : 3.020733 s : 3.020733 pz : 1.003820 p : 3.025076 px : 1.010549 py : 1.010708 5 C s : 3.020107 s : 3.020107 pz : 1.001225 p : 3.025201 px : 1.009110 py : 1.014866 6 H s : 0.957219 s : 0.957219 7 H s : 0.954985 s : 0.954985 8 H s : 0.957219 s : 0.957219 9 H s : 0.954985 s : 0.954985 10 C s : 3.038089 s : 3.038089 pz : 0.994348 p : 2.999693 px : 0.978306 py : 1.027039 11 C s : 3.027355 s : 3.027355 pz : 1.008378 p : 3.066139 px : 1.026887 py : 1.030875 12 H s : 0.957260 s : 0.957260 13 H s : 0.955813 s : 0.955813 14 H s : 0.955734 s : 0.955734 15 C s : 3.038089 s : 3.038089 pz : 0.994348 p : 2.999693 px : 0.978306 py : 1.027039 16 C s : 3.027355 s : 3.027355 pz : 1.008378 p : 3.066139 px : 1.026887 py : 1.030875 17 H s : 0.957260 s : 0.957260 18 H s : 0.955813 s : 0.955813 19 H s : 0.955734 s : 0.955734 SPIN 0 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 2 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 5 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 H s : 0.000000 s : 0.000000 7 H s : -0.000000 s : -0.000000 8 H s : 0.000000 s : 0.000000 9 H s : -0.000000 s : -0.000000 10 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 11 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 13 H s : 0.000000 s : 0.000000 14 H s : -0.000000 s : -0.000000 15 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 16 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 18 H s : 0.000000 s : 0.000000 19 H s : -0.000000 s : -0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0039 6.0000 -0.0039 3.9751 3.9751 0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0772 6.0000 -0.0772 3.9732 3.9732 -0.0000 3 C 6.0039 6.0000 -0.0039 3.9751 3.9751 0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 0.0000 5 C 6.0772 6.0000 -0.0772 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9204 1.0000 0.0796 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9204 1.0000 0.0796 0.9937 0.9937 -0.0000 10 C 6.0755 6.0000 -0.0755 3.9661 3.9661 -0.0000 11 C 6.1556 6.0000 -0.1556 3.9671 3.9671 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9942 0.9942 0.0000 15 C 6.0755 6.0000 -0.0755 3.9661 3.9661 0.0000 16 C 6.1556 6.0000 -0.1556 3.9671 3.9671 0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9942 0.9942 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 21 sec Total time .... 21.162 sec Sum of individual times .... 23.718 sec (112.1%) Fock matrix formation .... 17.753 sec ( 83.9%) Coulomb formation .... 12.769 sec ( 71.9% of F) XC integration .... 4.980 sec ( 28.1% of F) Basis function eval. .... 2.016 sec ( 40.5% of XC) Density eval. .... 1.195 sec ( 24.0% of XC) XC-Functional eval. .... 0.763 sec ( 15.3% of XC) XC-Potential eval. .... 0.868 sec ( 17.4% of XC) Diagonalization .... 0.015 sec ( 0.1%) Density matrix formation .... 0.003 sec ( 0.0%) Population analysis .... 0.007 sec ( 0.0%) Initial guess .... 1.854 sec ( 8.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.007 sec ( 0.0%) Grid generation .... 4.079 sec ( 19.3%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651733 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... dvb_sp_un.gbw Electron density file ... dvb_sp_un.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 23.543 sec (= 0.392 min) GTO integral calculation ... 0.459 sec (= 0.008 min) 2.0 % SCF iterations ... 23.084 sec (= 0.385 min) 98.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 24 seconds 246 msec cclib-1.1/data/ORCA/basicORCA2.9/dvb_td.out0000664000175000017500000046141712106006165017766 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ###################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ###################################################### Program Version 2.9.0 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Robert Izsak : Overlap fitted RIJCOSX Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods Simone Kossmann : Meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CI Christoph Riplinger : Improved optimizer, TS searches, QM/MM Barbara Sandhoefer : DKH, picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package), F12 methods Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set INFO : Cheking CIS options ... INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = dvb_td.inp | 1> # TDDFT restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym | 3> %tddft | 4> nroots 5 | 5> triplets true | 6> end | 7> %output | 8> PrintLevel Normal | 9> Print[ P_MOs ] 1 | 10> Print[ P_Overlap ] 1 | 11> end | 12> * xyz 0 1 | 13> C 0.27867948 -1.36683162 0.00000000 | 14> C 1.32303041 -0.44173575 0.00000000 | 15> C 1.04434506 0.92484978 0.00000000 | 16> C -0.27867948 1.36683162 0.00000000 | 17> C -1.32303041 0.44173575 0.00000000 | 18> C -1.04434506 -0.92484978 0.00000000 | 19> H 2.36595443 -0.79037726 0.00000000 | 20> H 1.86746094 1.65407997 0.00000000 | 21> H -2.36595443 0.79037726 0.00000000 | 22> H -1.86746094 -1.65407997 0.00000000 | 23> C -0.58659169 2.87589931 0.00000000 | 24> C 0.36350188 3.80076420 0.00000000 | 25> H -1.65647768 3.12394312 0.00000000 | 26> H 0.14429560 4.87693235 0.00000000 | 27> H 1.43338788 3.55272039 0.00000000 | 28> C 0.58659169 -2.87589931 0.00000000 | 29> C -0.36350188 -3.80076420 0.00000000 | 30> H 1.65647768 -3.12394312 0.00000000 | 31> H -0.14429560 -4.87693235 0.00000000 | 32> H -1.43338788 -3.55272039 0.00000000 | 33> * | 34> | 35> | 36> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... dvb_td.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_td Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.000 sec) Total time needed ... 0.003 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 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0.486010 0.101894 0.101891 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 26.39 (65.96%) Average number of basis functions per batch ... 43.32 (72.20%) Average number of large shells per batch ... 19.63 (74.40%) Average number of large basis fcns per batch ... 33.05 (76.28%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.759 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.6 sec) promolecular density results # of electrons = 69.993220152 EX = -54.296898468 EC = -2.299010599 EX+EC = -56.595909066 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779344 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079986969 -0.021220762511 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217161 -0.011423019217 0.05111278 0.00390576 0.0218495 0.0000 3 -382.0403768815 -0.020955165345 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168349 -0.0013066124 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010564 0.000584 0.001782 0.004923 0.000211 6 -382.04167320 0.0000113458 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170567 0.000075 0.000168 0.000432 0.000025 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 23.98 (59.96%) Average number of basis functions per batch ... 39.54 (65.90%) Average number of large shells per batch ... 17.27 (72.00%) Average number of large basis fcns per batch ... 29.24 (73.96%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 3.3 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000961439 Integrated number of electrons ... 69.999494267 Previous integrated no of electrons ... 69.995549666 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265162 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878769 Eh -22641.19857 eV One Electron Energy: -1408.66356620 Eh -38331.68438 eV Two Electron Energy: 576.61477851 Eh 15690.48581 eV Virial components: Potential Energy : -758.06970701 Eh -20628.12544 eV Kinetic Energy : 376.02705538 Eh 10232.21637 eV Virial Ratio : 2.01599778 DFT components: N(Alpha) : 34.999747133432 electrons N(Beta) : 34.999747133432 electrons N(Total) : 69.999494266864 electrons E(X) : -43.840645418647 Eh E(C) : -2.721487056621 Eh E(XC) : -46.562132475268 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6183e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.5359e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.4403e-05 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.8499e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 9.8832e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_td.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_td.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_td.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013668 -272.4858 1-Bu 1 2.0000 -10.013603 -272.4840 1-Ag 2 2.0000 -10.003616 -272.2122 2-Bu 3 2.0000 -10.003614 -272.2122 2-Ag 4 2.0000 -10.002816 -272.1905 3-Bu 5 2.0000 -10.002785 -272.1896 3-Ag 6 2.0000 -10.001802 -272.1629 4-Bu 7 2.0000 -10.001691 -272.1598 4-Ag 8 2.0000 -9.987975 -271.7866 5-Bu 9 2.0000 -9.987975 -271.7866 5-Ag 10 2.0000 -0.814340 -22.1593 6-Ag 11 2.0000 -0.751368 -20.4458 6-Bu 12 2.0000 -0.716998 -19.5105 7-Ag 13 2.0000 -0.700496 -19.0615 7-Bu 14 2.0000 -0.666508 -18.1366 8-Bu 15 2.0000 -0.581433 -15.8216 8-Ag 16 2.0000 -0.556942 -15.1552 9-Ag 17 2.0000 -0.528201 -14.3731 9-Bu 18 2.0000 -0.508454 -13.8357 10-Ag 19 2.0000 -0.458265 -12.4700 11-Ag 20 2.0000 -0.434935 -11.8352 10-Bu 21 2.0000 -0.406776 -11.0689 11-Bu 22 2.0000 -0.395893 -10.7728 12-Bu 23 2.0000 -0.393526 -10.7084 12-Ag 24 2.0000 -0.371874 -10.1192 13-Bu 25 2.0000 -0.354144 -9.6368 14-Bu 26 2.0000 -0.345311 -9.3964 13-Ag 27 2.0000 -0.326464 -8.8835 1-Au 28 2.0000 -0.301578 -8.2064 15-Bu 29 2.0000 -0.291773 -7.9395 14-Ag 30 2.0000 -0.277232 -7.5439 15-Ag 31 2.0000 -0.259403 -7.0587 1-Bg 32 2.0000 -0.212249 -5.7756 2-Au 33 2.0000 -0.193881 -5.2758 2-Bg 34 2.0000 -0.156295 -4.2530 3-Bg 35 0.0000 0.053346 1.4516 3-Au 36 0.0000 0.094438 2.5698 4-Au 37 0.0000 0.120235 3.2718 4-Bg 38 0.0000 0.185244 5.0407 5-Au 39 0.0000 0.284079 7.7302 5-Bg 40 0.0000 0.322878 8.7860 16-Ag 41 0.0000 0.333183 9.0664 16-Bu 42 0.0000 0.369081 10.0432 17-Bu 43 0.0000 0.373837 10.1726 17-Ag 44 0.0000 0.416579 11.3357 18-Bu 45 0.0000 0.419681 11.4201 18-Ag 46 0.0000 0.425185 11.5699 19-Bu 47 0.0000 0.449424 12.2295 19-Ag 48 0.0000 0.472536 12.8584 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542540 14.7633 21-Ag 51 0.0000 0.574249 15.6261 21-Bu 52 0.0000 0.590391 16.0654 22-Ag 53 0.0000 0.613805 16.7025 22-Bu 54 0.0000 0.630223 17.1492 23-Bu 55 0.0000 0.649456 17.6726 23-Ag 56 0.0000 0.696501 18.9528 24-Ag 57 0.0000 0.746771 20.3207 24-Bu 58 0.0000 0.809972 22.0405 25-Ag 59 0.0000 0.819748 22.3065 25-Bu ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -10.01367 -10.01360 -10.00362 -10.00361 -10.00282 -10.00278 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.698858 0.698796 -0.035259 -0.035726 -0.027818 -0.014589 0C 2s -0.031923 0.031697 0.003290 0.003239 0.007793 0.003202 0C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0C 1px 0.001410 -0.001054 0.004149 0.004101 -0.002858 -0.001179 0C 1py -0.000003 0.000004 -0.000170 -0.000209 0.002380 0.005030 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-0.000017 16C 1s 0.000030 -0.000015 0.005559 0.005549 0.000790 0.000212 16C 2s -0.000565 0.000572 0.007788 0.007785 0.000319 0.000199 16C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 16C 1px 0.000295 -0.000304 -0.002489 -0.002486 -0.000135 -0.000084 16C 1py -0.000127 0.000132 0.003933 0.003932 0.000106 0.000129 17H 1s -0.000389 0.000403 0.006365 0.006362 0.000219 0.000177 18H 1s 0.000031 -0.000030 -0.000203 -0.000203 0.000002 -0.000003 19H 1s 0.000150 -0.000137 -0.000170 -0.000172 -0.000105 0.000114 6 7 8 9 10 11 -10.00180 -10.00169 -9.98798 -9.98797 -0.81434 -0.75137 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.012478 0.028949 -0.000371 0.000379 -0.108146 0.101901 0C 2s 0.003925 -0.007272 -0.000198 0.000197 0.270978 -0.267272 0C 1pz -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0C 1px -0.001451 0.002786 -0.000054 0.000052 -0.050363 -0.024794 0C 1py -0.004786 0.002234 -0.000035 0.000034 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1pz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0C 1px -0.018814 0.469687 0.165971 -0.030743 0.020543 0.656503 0C 1py 0.327425 0.039103 -0.242526 0.476827 0.737572 0.011705 1C 1s 0.010528 -0.019052 0.019083 0.040927 0.012279 -0.061544 1C 2s -0.088752 0.134584 -0.138515 -0.306829 -0.093876 0.457173 1C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 1C 1px -0.074404 -0.234018 0.458852 -0.106733 -0.472140 -0.325212 1C 1py -0.150726 -0.169681 -0.141291 0.148921 0.362742 -0.565752 2C 1s 0.058689 0.023147 -0.019037 0.025680 -0.013010 0.061149 2C 2s -0.401135 -0.155319 0.137823 -0.195033 0.098056 -0.455378 2C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2C 1px 0.246219 -0.120979 0.487645 0.208235 -0.472999 -0.325556 2C 1py 0.237020 -0.276806 -0.018273 0.098129 -0.384860 0.584181 3C 1s -0.073819 -0.009249 -0.002983 0.004684 0.000147 -0.061797 3C 2s 0.499185 0.039450 0.012697 -0.032720 -0.002636 0.473471 3C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3C 1px -0.018814 -0.469687 -0.165971 -0.030743 -0.020543 0.656503 3C 1py 0.327425 -0.039103 0.242526 0.476827 -0.737572 0.011705 4C 1s -0.010528 -0.019052 0.019083 -0.040927 0.012279 0.061544 4C 2s 0.088752 0.134584 -0.138515 0.306829 -0.093876 -0.457173 4C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4C 1px -0.074404 0.234018 -0.458852 -0.106733 0.472140 -0.325212 4C 1py -0.150726 0.169681 0.141291 0.148921 -0.362742 -0.565752 5C 1s -0.058689 0.023147 -0.019037 -0.025680 -0.013010 -0.061149 5C 2s 0.401135 -0.155319 0.137823 0.195033 0.098056 0.455378 5C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5C 1px 0.246219 0.120979 -0.487645 0.208235 0.472999 -0.325556 5C 1py 0.237020 0.276806 0.018273 0.098129 0.384860 0.584181 6H 1s 0.120345 0.151916 -0.017408 0.050545 -0.018511 0.259905 7H 1s 0.150304 0.236682 0.163280 0.058679 0.038579 -0.284501 8H 1s -0.120345 0.151916 -0.017408 -0.050545 -0.018511 -0.259905 9H 1s -0.150304 0.236682 0.163280 -0.058679 0.038579 0.284501 10C 1s -0.041305 0.020206 -0.061697 0.065166 -0.031793 -0.012890 10C 2s 0.315570 -0.124861 0.479761 -0.507585 0.257256 0.078270 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10C 1px -0.545333 -0.452285 -0.441166 0.275254 -0.157569 0.253783 10C 1py -0.096741 -0.379251 0.471660 -0.731987 0.492593 -0.015701 11C 1s 0.022149 -0.019914 0.059173 -0.071690 0.040188 -0.001431 11C 2s -0.163007 0.143700 -0.454297 0.559771 -0.325467 0.020189 11C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11C 1px 0.261931 0.509939 -0.265606 0.443601 -0.253379 -0.061504 11C 1py 0.557043 0.252517 0.607988 -0.536562 0.321053 -0.149581 12H 1s -0.337272 -0.342501 -0.001291 -0.192544 0.162766 0.040287 13H 1s 0.263880 0.324213 -0.023738 0.110079 -0.059107 -0.045278 14H 1s -0.412716 -0.419970 -0.161262 0.009506 -0.028572 0.131469 15C 1s 0.041305 0.020206 -0.061697 -0.065166 -0.031793 0.012890 15C 2s -0.315570 -0.124861 0.479761 0.507585 0.257256 -0.078270 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15C 1px -0.545333 0.452285 0.441166 0.275254 0.157569 0.253783 15C 1py -0.096741 0.379251 -0.471660 -0.731987 -0.492593 -0.015701 16C 1s -0.022149 -0.019914 0.059173 0.071690 0.040188 0.001431 16C 2s 0.163007 0.143700 -0.454297 -0.559771 -0.325467 -0.020189 16C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16C 1px 0.261931 -0.509939 0.265606 0.443601 0.253379 -0.061504 16C 1py 0.557043 -0.252517 -0.607988 -0.536562 -0.321053 -0.149581 17H 1s 0.337272 -0.342501 -0.001291 0.192544 0.162766 -0.040287 18H 1s -0.263880 0.324213 -0.023738 -0.110079 -0.059107 0.045278 19H 1s 0.412716 -0.419970 -0.161262 -0.009506 -0.028572 -0.131469 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004781 1 C : -0.078701 2 C : -0.076613 3 C : -0.004781 4 C : -0.078701 5 C : -0.076613 6 H : 0.078373 7 H : 0.079505 8 H : 0.078373 9 H : 0.079505 10 C : -0.074838 11 C : -0.156145 12 H : 0.078580 13 H : 0.078065 14 H : 0.076555 15 C : -0.074838 16 C : -0.156145 17 H : 0.078580 18 H : 0.078065 19 H : 0.076555 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 1 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 2 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 3 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 4 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 5 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 6 H s : 0.921627 s : 0.921627 7 H s : 0.920495 s : 0.920495 8 H s : 0.921627 s : 0.921627 9 H s : 0.920495 s : 0.920495 10 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 11 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 12 H s : 0.921420 s : 0.921420 13 H s : 0.921935 s : 0.921935 14 H s : 0.923445 s : 0.923445 15 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 16 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 17 H s : 0.921420 s : 0.921420 18 H s : 0.921935 s : 0.921935 19 H s : 0.923445 s : 0.923445 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.002678 1 C : -0.045619 2 C : -0.044861 3 C : 0.002678 4 C : -0.045619 5 C : -0.044861 6 H : 0.042779 7 H : 0.044977 8 H : 0.042779 9 H : 0.044977 10 C : -0.037250 11 C : -0.093981 12 H : 0.042714 13 H : 0.044243 14 H : 0.044321 15 C : -0.037250 16 C : -0.093981 17 H : 0.042714 18 H : 0.044243 19 H : 0.044321 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 1 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 2 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 3 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 4 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 5 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 6 H s : 0.957221 s : 0.957221 7 H s : 0.955023 s : 0.955023 8 H s : 0.957221 s : 0.957221 9 H s : 0.955023 s : 0.955023 10 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 11 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 12 H s : 0.957286 s : 0.957286 13 H s : 0.955757 s : 0.955757 14 H s : 0.955679 s : 0.955679 15 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 16 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 17 H s : 0.957286 s : 0.957286 18 H s : 0.955757 s : 0.955757 19 H s : 0.955679 s : 0.955679 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 1 C 6.0787 6.0000 -0.0787 3.9728 3.9728 -0.0000 2 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 3 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 4 C 6.0787 6.0000 -0.0787 3.9728 3.9728 0.0000 5 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 10 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 11 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 14 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 15 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 16 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 19 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 22 sec Total time .... 22.331 sec Sum of individual times .... 24.995 sec (111.9%) Fock matrix formation .... 19.002 sec ( 85.1%) Coulomb formation .... 14.764 sec ( 77.7% of F) XC integration .... 4.234 sec ( 22.3% of F) Basis function eval. .... 2.138 sec ( 50.5% of XC) Density eval. .... 0.687 sec ( 16.2% of XC) XC-Functional eval. .... 0.805 sec ( 19.0% of XC) XC-Potential eval. .... 0.469 sec ( 11.1% of XC) Diagonalization .... 0.007 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.004 sec ( 0.0%) Initial guess .... 1.927 sec ( 8.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.002 sec ( 0.0%) SOSCF solution .... 0.005 sec ( 0.0%) Grid generation .... 4.047 sec ( 18.1%) ------------------------------------------------------------------------------ ORCA TD-DFT/TDA CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... dvb_td.gbw CI-vector output ... dvb_td.cis Tamm-Dancoff approximation ... operative CIS-Integral strategy ... AO-integrals Integral handling ... AO integral Direct Max. core memory used ... 512 MB Reference state ... RHF Generation of triplets ... on Number of operators ... 1 Orbital ranges used for CIS calculation: Operator 0: Orbitals 10... 34 to 35... 59 XAS localization array: Operator 0: Orbitals -1... -1 ------------------- XC-INTEGRATION GRID ------------------- General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11420 ( 0.0 sec) # of grid points (after weights+screening) ... 10578 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10578 Total number of batches ... 174 Average number of points per batch ... 60 Average number of grid points per atom ... 529 Average number of shells per batch ... 27.63 (69.09%) Average number of basis functions per batch ... 45.22 (75.37%) Average number of large shells per batch ... 20.84 (75.41%) Average number of large basis fcns per batch ... 34.94 (77.27%) Maximum spatial batch extension ... 15.88, 19.59, 28.35 au Average spatial batch extension ... 3.82, 4.62, 6.57 au --------------- TD-DFT XC SETUP --------------- DFT calculation ... on Name of the grid file ... dvb_td.grid_cis.tmp Exchange functional (SCF) ... B88 Exchange functional (TD-DFT) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (TD-DFT) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (TD-DFT) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (TD-DFT) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (TD-DFT) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (TD-DFT) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (TD-DFT) ... 0.810 Building densities ... done Calculating rho(r) on the grid ... done Building xc-kernel on the grid ... done *** TD-DFT CALCULATION INITIALIZED *** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 625 Number of roots to be determined ... 5 Maximum size of the expansion space ... 15 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 10 ****Iteration 0**** Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 0 MB Memory available ... 512 MB Number of vectors per batch ... 512 Number of batches ... 1 Time for densities: 0.003 Using LibInt in JK Direct Time for J+K (Direct): 3.208 Time for XC-Integration: 0.646 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.208286619758 Maximum Energy change : 0.290501033490 (vector 4) Maximum residual norm : 0.022727134831 ****Iteration 1**** Time for densities: 0.005 Using LibInt in JK Direct Time for J+K (Direct): 2.476 Time for XC-Integration: 0.421 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.207274758841 Maximum Energy change : 0.020907280259 (vector 1) Maximum residual norm : 0.000986684098 Rebuilding the expansion space ****Iteration 2**** Time for densities: 0.004 Using LibInt in JK Direct Time for J+K (Direct): 3.175 Time for XC-Integration: 0.765 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.207263145635 Maximum Energy change : 0.001216773703 (vector 1) Maximum residual norm : 0.000164233479 ****Iteration 3**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.601 Time for XC-Integration: 0.463 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.207263020800 Maximum Energy change : 0.000340848032 (vector 1) Maximum residual norm : 0.000033858905 Rebuilding the expansion space ****Iteration 4**** Time for densities: 0.004 Using LibInt in JK Direct Time for J+K (Direct): 3.265 Time for XC-Integration: 0.780 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.207262959852 Maximum Energy change : 0.000046508383 (vector 1) Maximum residual norm : 0.000009634553 ****Iteration 5**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.865 Time for XC-Integration: 0.501 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.207262832342 Maximum Energy change : 0.000023137518 (vector 1) Maximum residual norm : 0.000002916945 Rebuilding the expansion space ****Iteration 6**** Time for densities: 0.004 Using LibInt in JK Direct Time for J+K (Direct): 3.366 Time for XC-Integration: 0.855 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.207262817942 Maximum Energy change : 0.000004132268 (vector 1) Maximum residual norm : 0.000000448302 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... dvb_td.cis1 *** DAVIDSON DONE *** Total time for solving the CIS problem: 25.543sec ------------------------------------ TD-DFT/TDA EXCITED STATES (SINGLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.207263 au 5.640 eV 45488.9 cm**-1 33a -> 35a : 0.524038 (c= -0.72390491) 34a -> 36a : 0.465994 (c= 0.68263725) STATE 2: E= 0.221879 au 6.038 eV 48696.9 cm**-1 32a -> 37a : 0.015398 (c= -0.12408692) 33a -> 36a : 0.016091 (c= 0.12685212) 34a -> 35a : 0.934997 (c= 0.96695226) STATE 3: E= 0.243312 au 6.621 eV 53400.8 cm**-1 32a -> 35a : 0.580043 (c= 0.76160568) 34a -> 37a : 0.412387 (c= -0.64217357) STATE 4: E= 0.277671 au 7.556 eV 60941.7 cm**-1 32a -> 36a : 0.787350 (c= 0.88732718) 33a -> 37a : 0.203411 (c= -0.45101137) STATE 5: E= 0.287904 au 7.834 eV 63187.6 cm**-1 28a -> 37a : 0.012186 (c= -0.11038965) 30a -> 35a : 0.980649 (c= -0.99027726) ******************************** * Entering triplet calculation * ******************************** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 625 Number of roots to be determined ... 5 Maximum size of the expansion space ... 15 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 10 ****Iteration 0**** <<< Triplet sigma vectors requested >>> Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 0 MB Memory available ... 512 MB Number of vectors per batch ... 512 Number of batches ... 1 Time for densities: 0.003 Using LibInt in JK Direct Time for K (Direct): 2.362 Time for XC-Integration: 0.782 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.146501651458 Maximum Energy change : 0.205012469225 (vector 4) Maximum residual norm : 0.002915508849 ****Iteration 1**** Time for densities: 0.002 Using LibInt in JK Direct Time for K (Direct): 2.380 Time for XC-Integration: 0.495 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.132545290894 Maximum Energy change : 0.019457052039 (vector 1) Maximum residual norm : 0.000156373022 Rebuilding the expansion space ****Iteration 2**** Time for densities: 0.003 Using LibInt in JK Direct Time for K (Direct): 2.628 Time for XC-Integration: 0.771 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.132168367816 Maximum Energy change : 0.001041967732 (vector 3) Maximum residual norm : 0.000034597983 ****Iteration 3**** Time for densities: 0.002 Using LibInt in JK Direct Time for K (Direct): 2.406 Time for XC-Integration: 0.488 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.132129200670 Maximum Energy change : 0.000630086133 (vector 3) Maximum residual norm : 0.000015384879 Rebuilding the expansion space ****Iteration 4**** Time for densities: 0.003 Using LibInt in JK Direct Time for K (Direct): 2.911 Time for XC-Integration: 0.758 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.132128805731 Maximum Energy change : 0.000041403800 (vector 3) Maximum residual norm : 0.000000328402 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... dvb_td.cis3 *** DAVIDSON DONE *** ------------------------------------ TD-DFT/TDA EXCITED STATES (TRIPLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.132129 au 3.595 eV 28998.9 cm**-1 31a -> 38a : 0.020235 (c= 0.14224844) 32a -> 37a : 0.069345 (c= 0.26333360) 33a -> 36a : 0.045603 (c= 0.21354957) 34a -> 35a : 0.856976 (c= 0.92573005) STATE 2: E= 0.167356 au 4.554 eV 36730.3 cm**-1 31a -> 37a : 0.069655 (c= 0.26392149) 32a -> 35a : 0.490565 (c= -0.70040366) 32a -> 38a : 0.057242 (c= 0.23925327) 34a -> 37a : 0.371647 (c= -0.60962887) STATE 3: E= 0.183248 au 4.986 eV 40218.3 cm**-1 31a -> 35a : 0.012182 (c= -0.11037146) 31a -> 36a : 0.013475 (c= -0.11608204) 33a -> 35a : 0.479834 (c= -0.69270037) 33a -> 36a : 0.092726 (c= -0.30450999) 33a -> 38a : 0.011896 (c= -0.10907073) 34a -> 36a : 0.366849 (c= -0.60568061) STATE 4: E= 0.186877 au 5.085 eV 41014.7 cm**-1 31a -> 35a : 0.064422 (c= -0.25381469) 32a -> 37a : 0.028325 (c= 0.16829954) 33a -> 35a : 0.054876 (c= 0.23425715) 33a -> 36a : 0.693592 (c= -0.83282177) 34a -> 35a : 0.019305 (c= 0.13894237) 34a -> 36a : 0.067797 (c= 0.26037925) 34a -> 38a : 0.040290 (c= -0.20072382) STATE 5: E= 0.203614 au 5.541 eV 44688.1 cm**-1 33a -> 35a : 0.446762 (c= 0.66840220) 34a -> 36a : 0.539811 (c= -0.73471839) ----------------------------- TD-DFT/TDA-EXCITATION SPECTRA ----------------------------- Center of mass = ( -0.0000, 0.0000, 0.0000) Calculating the Dipole integrals ... done Transforming integrals ... done Calculating the Linear Momentum integrals ... done Transforming integrals ... done Calculating angular momentum integrals ... done Transforming integrals ... done ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc T2 TX TY TZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 45488.9 219.8 0.002427413 0.01757 0.11435 -0.06702 0.00000 2 48696.9 205.4 0.943346391 6.37743 2.46551 -0.54651 0.00027 3 53400.8 187.3 0.000000000 0.00000 0.00000 -0.00000 0.00000 4 60941.7 164.1 0.000000000 0.00000 0.00000 -0.00000 0.00000 5 63187.6 158.3 0.000580852 0.00303 0.00009 -0.00016 0.05501 6 28998.9 344.8 spin forbidden (mult=3) 7 36730.3 272.3 spin forbidden (mult=3) 8 40218.3 248.6 spin forbidden (mult=3) 9 41014.7 243.8 spin forbidden (mult=3) 10 44688.1 223.8 spin forbidden (mult=3) ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc P2 PX PY PZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 45488.9 219.8 0.000231718 0.00007 -0.00782 0.00329 -0.00000 2 48696.9 205.4 0.092918801 0.03093 -0.17430 0.02331 -0.00009 3 53400.8 187.3 0.000000000 0.00000 -0.00000 0.00000 -0.00000 4 60941.7 164.1 0.000000000 0.00000 0.00000 0.00000 -0.00000 5 63187.6 158.3 0.000848516 0.00037 -0.00004 0.00002 -0.01914 6 28998.9 344.8 spin forbidden (mult=3) 7 36730.3 272.3 spin forbidden (mult=3) 8 40218.3 248.6 spin forbidden (mult=3) 9 41014.7 243.8 spin forbidden (mult=3) 10 44688.1 223.8 spin forbidden (mult=3) ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R MX MY MZ (cm-1) (nm) (1e40*sgs) (au) (au) (au) ------------------------------------------------------------------- 1 45488.9 219.8 -0.00000 -0.00000 0.00000 -0.00000 2 48696.9 205.4 -0.00000 -0.00000 0.00000 0.00000 3 53400.8 187.3 0.00000 0.00000 0.00000 0.01118 4 60941.7 164.1 0.00000 0.00000 -0.00000 0.12301 5 63187.6 158.3 0.00000 0.00000 0.00000 0.00000 6 28998.9 344.8 spin forbidden 7 36730.3 272.3 spin forbidden 8 40218.3 248.6 spin forbidden 9 41014.7 243.8 spin forbidden 10 44688.1 223.8 spin forbidden Total run time: 42.971 sec *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** ----------------------- CIS/TD-DFT TOTAL ENERGY ----------------------- E(SCF) = -382.042651624 Eh DE(CIS) = 0.207262818 Eh (Root 1) ----------------------------- --------- E(tot) = -381.835388806 Eh ------------------------- ---------------- FINAL SINGLE POINT ENERGY -381.835388806 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... dvb_td.gbw Electron density file ... dvb_td.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 76.444 sec (= 1.274 min) GTO integral calculation ... 0.511 sec (= 0.009 min) 0.7 % SCF iterations ... 24.286 sec (= 0.405 min) 31.8 % CIS module ... 51.647 sec (= 0.861 min) 67.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 17 seconds 94 msec cclib-1.1/data/ORCA/basicORCA2.9/dvb_ir.out0000664000175000017500000032756112106006165017772 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ###################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ###################################################### Program Version 2.9.0 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Robert Izsak : Overlap fitted RIJCOSX Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods Simone Kossmann : Meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CI Christoph Riplinger : Improved optimizer, TS searches, QM/MM Barbara Sandhoefer : DKH, picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package), F12 methods Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: Gradients are needed ===> : forcing at least TightSCF INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = dvb_ir.inp | 1> # Frequency single point restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym NumFreq | 3> * xyz 0 1 | 4> C 0.27867948 -1.36683162 0.00000000 | 5> C 1.32303041 -0.44173575 0.00000000 | 6> C 1.04434506 0.92484978 0.00000000 | 7> C -0.27867948 1.36683162 0.00000000 | 8> C -1.32303041 0.44173575 0.00000000 | 9> C -1.04434506 -0.92484978 0.00000000 | 10> H 2.36595443 -0.79037726 0.00000000 | 11> H 1.86746094 1.65407997 0.00000000 | 12> H -2.36595443 0.79037726 0.00000000 | 13> H -1.86746094 -1.65407997 0.00000000 | 14> C -0.58659169 2.87589931 0.00000000 | 15> C 0.36350188 3.80076420 0.00000000 | 16> H -1.65647768 3.12394312 0.00000000 | 17> H 0.14429560 4.87693235 0.00000000 | 18> H 1.43338788 3.55272039 0.00000000 | 19> C 0.58659169 -2.87589931 0.00000000 | 20> C -0.36350188 -3.80076420 0.00000000 | 21> H 1.65647768 -3.12394312 0.00000000 | 22> H -0.14429560 -4.87693235 0.00000000 | 23> H -1.43338788 -3.55272039 0.00000000 | 24> * | 25> | 26> | 27> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... dvb_ir.sym.tmp Writing symmetry information ... done ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_ir Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.005 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.000 sec) Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22502 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 27.33 (68.31%) Average number of basis functions per batch ... 44.65 (74.42%) Average number of large shells per batch ... 20.85 (76.29%) Average number of large basis fcns per batch ... 34.99 (78.36%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.756 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.6 sec) promolecular density results # of electrons = 69.993220687 EX = -54.296898558 EC = -2.299010595 EX+EC = -56.595909153 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779369 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079987003 -0.021220763376 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217187 -0.011423018362 0.05111277 0.00390576 0.0218495 0.0000 3 -382.0403768845 -0.020955165816 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168350 -0.0013066126 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010551 0.000584 0.001782 0.004923 0.000211 6 -382.04167321 0.0000113454 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170572 0.000075 0.000168 0.000432 0.000025 8 -382.04169019 0.0000000752 0.000098 0.000099 0.000254 0.000014 9 -382.04169037 -0.0000001848 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.06 (68.44%) Average number of large shells per batch ... 18.54 (74.16%) Average number of large basis fcns per batch ... 31.26 (76.14%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 3.2 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000961436 Integrated number of electrons ... 69.999494275 Previous integrated no of electrons ... 69.995549526 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265181 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878788 Eh -22641.19857 eV One Electron Energy: -1408.66296962 Eh -38331.66815 eV Two Electron Energy: 576.61418174 Eh 15690.46957 eV Virial components: Potential Energy : -758.06959457 Eh -20628.12238 eV Kinetic Energy : 376.02694276 Eh 10232.21331 eV Virial Ratio : 2.01599808 DFT components: N(Alpha) : 34.999747137516 electrons N(Beta) : 34.999747137516 electrons N(Total) : 69.999494275033 electrons E(X) : -43.840634511097 Eh E(C) : -2.721485837729 Eh E(XC) : -46.562120348826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6163e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8189e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3161e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9273e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1307e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_ir.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_ir.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_ir.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013929 -272.4929 1-Bu 1 2.0000 -10.013864 -272.4911 1-Ag 2 2.0000 -10.003509 -272.2093 2-Bu 3 2.0000 -10.003508 -272.2093 2-Ag 4 2.0000 -10.002743 -272.1885 3-Bu 5 2.0000 -10.002709 -272.1875 3-Ag 6 2.0000 -10.001653 -272.1588 4-Bu 7 2.0000 -10.001545 -272.1559 4-Ag 8 2.0000 -9.988108 -271.7902 5-Bu 9 2.0000 -9.988108 -271.7902 5-Ag 10 2.0000 -0.814351 -22.1596 6-Ag 11 2.0000 -0.751399 -20.4466 6-Bu 12 2.0000 -0.717011 -19.5109 7-Ag 13 2.0000 -0.700457 -19.0604 7-Bu 14 2.0000 -0.666543 -18.1375 8-Bu 15 2.0000 -0.581441 -15.8218 8-Ag 16 2.0000 -0.556947 -15.1553 9-Ag 17 2.0000 -0.528214 -14.3734 9-Bu 18 2.0000 -0.508444 -13.8355 10-Ag 19 2.0000 -0.458267 -12.4701 11-Ag 20 2.0000 -0.434947 -11.8355 10-Bu 21 2.0000 -0.406756 -11.0684 11-Bu 22 2.0000 -0.395916 -10.7734 12-Bu 23 2.0000 -0.393538 -10.7087 12-Ag 24 2.0000 -0.371849 -10.1185 13-Bu 25 2.0000 -0.354149 -9.6369 14-Bu 26 2.0000 -0.345325 -9.3968 13-Ag 27 2.0000 -0.326474 -8.8838 1-Au 28 2.0000 -0.301609 -8.2072 15-Bu 29 2.0000 -0.291777 -7.9397 14-Ag 30 2.0000 -0.277235 -7.5440 15-Ag 31 2.0000 -0.259435 -7.0596 1-Bg 32 2.0000 -0.212259 -5.7759 2-Au 33 2.0000 -0.193833 -5.2745 2-Bg 34 2.0000 -0.156338 -4.2542 3-Bg 35 0.0000 0.053305 1.4505 3-Au 36 0.0000 0.094484 2.5710 4-Au 37 0.0000 0.120226 3.2715 4-Bg 38 0.0000 0.185211 5.0398 5-Au 39 0.0000 0.284067 7.7299 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333167 9.0659 16-Bu 42 0.0000 0.369077 10.0431 17-Bu 43 0.0000 0.373836 10.1726 17-Ag 44 0.0000 0.416574 11.3356 18-Bu 45 0.0000 0.419668 11.4197 18-Ag 46 0.0000 0.425195 11.5701 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472525 12.8581 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542506 14.7624 21-Ag 51 0.0000 0.574234 15.6257 21-Bu 52 0.0000 0.590423 16.0662 22-Ag 53 0.0000 0.613831 16.7032 22-Bu 54 0.0000 0.630203 17.1487 23-Bu 55 0.0000 0.649435 17.6720 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746746 20.3200 24-Bu 58 0.0000 0.809951 22.0399 25-Ag 59 0.0000 0.819742 22.3063 25-Bu ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004093 1 C : -0.078868 2 C : -0.077027 3 C : -0.004093 4 C : -0.078868 5 C : -0.077027 6 H : 0.078371 7 H : 0.079538 8 H : 0.078371 9 H : 0.079538 10 C : -0.075220 11 C : -0.155828 12 H : 0.078596 13 H : 0.078019 14 H : 0.076511 15 C : -0.075220 16 C : -0.155828 17 H : 0.078596 18 H : 0.078019 19 H : 0.076511 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 1 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 2 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 3 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 4 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 5 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 6 H s : 0.921629 s : 0.921629 7 H s : 0.920462 s : 0.920462 8 H s : 0.921629 s : 0.921629 9 H s : 0.920462 s : 0.920462 10 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 11 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 12 H s : 0.921404 s : 0.921404 13 H s : 0.921981 s : 0.921981 14 H s : 0.923489 s : 0.923489 15 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 16 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 17 H s : 0.921404 s : 0.921404 18 H s : 0.921981 s : 0.921981 19 H s : 0.923489 s : 0.923489 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003230 1 C : -0.045754 2 C : -0.045196 3 C : 0.003230 4 C : -0.045754 5 C : -0.045196 6 H : 0.042776 7 H : 0.045001 8 H : 0.042776 9 H : 0.045001 10 C : -0.037565 11 C : -0.093714 12 H : 0.042726 13 H : 0.044208 14 H : 0.044287 15 C : -0.037565 16 C : -0.093714 17 H : 0.042726 18 H : 0.044208 19 H : 0.044287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 1 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 2 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 3 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 4 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 5 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 6 H s : 0.957224 s : 0.957224 7 H s : 0.954999 s : 0.954999 8 H s : 0.957224 s : 0.957224 9 H s : 0.954999 s : 0.954999 10 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 11 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 12 H s : 0.957274 s : 0.957274 13 H s : 0.955792 s : 0.955792 14 H s : 0.955713 s : 0.955713 15 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 16 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 17 H s : 0.957274 s : 0.957274 18 H s : 0.955792 s : 0.955792 19 H s : 0.955713 s : 0.955713 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 3 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 5 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 10 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 11 C 6.1558 6.0000 -0.1558 3.9670 3.9670 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 15 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 16 C 6.1558 6.0000 -0.1558 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 26 sec Total time .... 26.107 sec Sum of individual times .... 28.756 sec (110.1%) Fock matrix formation .... 22.884 sec ( 87.7%) Coulomb formation .... 17.965 sec ( 78.5% of F) XC integration .... 4.914 sec ( 21.5% of F) Basis function eval. .... 2.542 sec ( 51.7% of XC) Density eval. .... 0.783 sec ( 15.9% of XC) XC-Functional eval. .... 0.905 sec ( 18.4% of XC) XC-Potential eval. .... 0.545 sec ( 11.1% of XC) Diagonalization .... 0.007 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.003 sec ( 0.0%) Initial guess .... 1.910 sec ( 7.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.002 sec ( 0.0%) SOSCF solution .... 0.007 sec ( 0.0%) Grid generation .... 3.940 sec ( 15.1%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651810 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.051439452 0.001690925 0.000000000 2 C : 0.002229559 -0.020168971 0.000000000 3 C : -0.005475916 -0.019362964 0.000000000 4 C : 0.051439451 -0.001690924 -0.000000000 5 C : -0.002229560 0.020168972 0.000000000 6 C : 0.005475916 0.019362966 0.000000000 7 H : 0.000019954 0.001218203 -0.000000000 8 H : -0.003026466 0.002010080 0.000000000 9 H : -0.000019954 -0.001218203 -0.000000000 10 H : 0.003026466 -0.002010081 -0.000000000 11 C : -0.037432583 0.012413036 0.000000000 12 C : 0.020235873 -0.017530602 0.000000000 13 H : 0.003051993 -0.000168536 -0.000000000 14 H : -0.000907214 0.002254916 0.000000000 15 H : 0.000756394 0.002710506 -0.000000000 16 C : 0.037432578 -0.012413036 0.000000000 17 C : -0.020235876 0.017530603 0.000000000 18 H : -0.003051994 0.000168538 -0.000000000 19 H : 0.000907211 -0.002254915 0.000000000 20 H : -0.000756395 -0.002710506 0.000000000 Norm of the cartesian gradient ... 0.107475514 RMS gradient ... 0.013875029 MAX gradient ... 0.051439452 ------- TIMINGS ------- Total SCF gradient time ... 15.880 sec One electron gradient .... 0.187 sec ( 1.2%) Prescreening matrices .... 0.039 sec ( 0.2%) Two electron gradient .... 10.876 sec ( 68.5%) XC gradient .... 3.847 sec ( 24.2%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... dvb_ir.gbw Electron density file ... dvb_ir.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 0.00000 0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 20 Central differences ... used Number of displacements ... 120 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >dvb_ir.lastscf Integral program output ... >dvb_ir.lastint Gradient program output ... >dvb_ir.lastgrad Dipole moment program output ... >dvb_ir.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 296.23 cm**-1 7: 356.70 cm**-1 8: 368.27 cm**-1 9: 402.73 cm**-1 10: 479.41 cm**-1 11: 578.12 cm**-1 12: 679.71 cm**-1 13: 704.11 cm**-1 14: 798.13 cm**-1 15: 867.18 cm**-1 16: 946.90 cm**-1 17: 976.60 cm**-1 18: 1006.85 cm**-1 19: 1026.57 cm**-1 20: 1106.46 cm**-1 21: 1164.98 cm**-1 22: 1178.01 cm**-1 23: 1235.45 cm**-1 24: 1248.84 cm**-1 25: 1254.05 cm**-1 26: 1256.88 cm**-1 27: 1267.82 cm**-1 28: 1278.68 cm**-1 29: 1299.04 cm**-1 30: 1338.09 cm**-1 31: 1346.47 cm**-1 32: 1348.40 cm**-1 33: 1350.88 cm**-1 34: 1389.95 cm**-1 35: 1393.13 cm**-1 36: 1432.40 cm**-1 37: 1432.54 cm**-1 38: 1432.71 cm**-1 39: 1443.83 cm**-1 40: 1478.90 cm**-1 41: 1493.41 cm**-1 42: 1511.41 cm**-1 43: 1539.31 cm**-1 44: 1574.44 cm**-1 45: 1662.20 cm**-1 46: 1721.34 cm**-1 47: 1784.91 cm**-1 48: 1792.79 cm**-1 49: 1874.40 cm**-1 50: 3043.17 cm**-1 51: 3055.48 cm**-1 52: 3067.47 cm**-1 53: 3071.01 cm**-1 54: 3100.99 cm**-1 55: 3382.94 cm**-1 56: 3436.43 cm**-1 57: 3452.44 cm**-1 58: 3461.82 cm**-1 59: 3518.73 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 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-0.000000 0.000000 57 0.218163 -0.215615 0.002138 -0.006798 0.060834 0.201276 58 0.447415 -0.447694 0.002532 -0.011805 0.122398 0.434850 59 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 296.23 0.000000 ( -0.000005 0.000000 0.000000) 7: 356.70 0.014060 ( 0.000000 -0.000000 -0.118574) 8: 368.27 0.027463 ( 0.067054 0.151549 -0.000000) 9: 402.73 0.000000 ( -0.000005 0.000009 0.000000) 10: 479.41 0.052896 ( -0.057469 0.222695 -0.000000) 11: 578.12 0.000000 ( 0.000005 0.000003 0.000000) 12: 679.71 0.000000 ( -0.000006 -0.000008 -0.000000) 13: 704.11 0.000000 ( -0.000000 -0.000000 0.000001) 14: 798.13 0.276446 ( -0.506257 -0.141947 -0.000000) 15: 867.18 0.000000 ( 0.000000 0.000009 0.000000) 16: 946.90 0.000000 ( 0.000000 -0.000000 0.000020) 17: 976.60 1.084441 ( 0.000000 -0.000000 -1.041365) 18: 1006.85 0.007030 ( -0.000000 -0.000000 -0.083845) 19: 1026.57 0.273616 ( -0.197307 -0.484444 -0.000000) 20: 1106.46 0.000000 ( -0.000002 -0.000004 0.000000) 21: 1164.98 16.662582 ( 0.000000 -0.000000 -4.081983) 22: 1178.01 0.000000 ( 0.000000 -0.000000 -0.000168) 23: 1235.45 3.844350 ( 1.113542 -1.613807 -0.000000) 24: 1248.84 0.000000 ( 0.000000 -0.000000 0.000001) 25: 1254.05 17.368861 ( 3.702846 -1.912536 0.000000) 26: 1256.88 0.001123 ( 0.000000 -0.000000 0.033511) 27: 1267.82 0.000000 ( -0.000002 0.000000 -0.000000) 28: 1278.68 15.889732 ( 3.427880 2.034545 -0.000000) 29: 1299.04 0.000000 ( 0.000027 -0.000003 -0.000000) 30: 1338.09 0.000000 ( -0.000000 0.000000 0.000264) 31: 1346.47 16.327297 ( 0.000000 0.000000 -4.040705) 32: 1348.40 10.013865 ( 2.082984 2.382235 0.000000) 33: 1350.88 0.000000 ( -0.000000 -0.000000 -0.000017) 34: 1389.95 91.968943 ( -0.000000 -0.000000 9.590044) 35: 1393.13 0.000000 ( 0.000016 -0.000010 0.000000) 36: 1432.40 55.041541 ( 4.522261 -5.881385 -0.000000) 37: 1432.54 0.130869 ( -0.000000 0.000000 -0.361759) 38: 1432.71 0.000001 ( -0.000418 0.000588 0.000000) 39: 1443.83 24.484621 ( -4.319544 2.413744 0.000000) 40: 1478.90 0.000000 ( -0.000000 0.000000 -0.000168) 41: 1493.41 8.965138 ( -0.000000 0.000000 2.994184) 42: 1511.41 0.000000 ( -0.000000 0.000000 0.000037) 43: 1539.31 40.738730 ( -6.372447 0.361462 -0.000000) 44: 1574.44 0.000000 ( 0.000001 0.000022 0.000000) 45: 1662.20 16.822207 ( 0.184918 4.097318 -0.000000) 46: 1721.34 4.748109 ( -1.040616 -1.914478 -0.000000) 47: 1784.91 0.000000 ( -0.000007 -0.000001 -0.000000) 48: 1792.79 0.000000 ( -0.000016 0.000006 -0.000000) 49: 1874.40 0.000000 ( 0.000003 0.000006 0.000000) 50: 3043.17 50.596450 ( 6.093488 -3.669584 0.000000) 51: 3055.48 54.799369 ( -3.228945 -6.661327 0.000000) 52: 3067.47 84.458612 ( -8.675761 -3.031465 0.000000) 53: 3071.01 85.062429 ( 8.541932 3.478192 -0.000000) 54: 3100.99 243.535132 ( 1.764423 15.505546 -0.000000) 55: 3382.94 0.000000 ( -0.000010 -0.000015 -0.000000) 56: 3436.43 0.000000 ( 0.000037 -0.000024 -0.000000) 57: 3452.44 0.000000 ( 0.000008 -0.000003 -0.000000) 58: 3461.82 0.000000 ( 0.000003 0.000001 0.000000) 59: 3518.73 0.000000 ( -0.000003 -0.000012 -0.000000) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 54 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -382.04265181 Eh Zero point energy ... 0.19298283 Eh 121.10 kcal/mol Thermal vibrational correction ... 0.00262887 Eh 1.65 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -381.84420756 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00546142 Eh 3.43 kcal/mol Non-thermal (ZPE) correction 0.19298283 Eh 121.10 kcal/mol ----------------------------------------------------------------------- Total correction 0.19844425 Eh 124.53 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltmann's constant Total free energy ... -381.84420756 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -381.84326335 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00372986 Eh 2.34 kcal/mol Rotational entropy ... 0.01296357 Eh 8.13 kcal/mol Translational entropy ... 0.01924489 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03593832 Eh 22.55 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet croorectly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 614508.3865973 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 614508.3866 T*S(rot)= 8.79 kcal/mol T*S(tot)= 23.20 kcal/mol sn= 2 qrot/sn= 307254.1933 T*S(rot)= 8.37 kcal/mol T*S(tot)= 22.79 kcal/mol sn= 3 qrot/sn= 204836.1289 T*S(rot)= 8.13 kcal/mol T*S(tot)= 22.55 kcal/mol sn= 4 qrot/sn= 153627.0966 T*S(rot)= 7.96 kcal/mol T*S(tot)= 22.38 kcal/mol sn= 5 qrot/sn= 122901.6773 T*S(rot)= 7.83 kcal/mol T*S(tot)= 22.25 kcal/mol sn= 6 qrot/sn= 102418.0644 T*S(rot)= 7.72 kcal/mol T*S(tot)= 22.14 kcal/mol sn= 7 qrot/sn= 87786.9124 T*S(rot)= 7.63 kcal/mol T*S(tot)= 22.05 kcal/mol sn= 8 qrot/sn= 76813.5483 T*S(rot)= 7.55 kcal/mol T*S(tot)= 21.97 kcal/mol sn= 9 qrot/sn= 68278.7096 T*S(rot)= 7.48 kcal/mol T*S(tot)= 21.90 kcal/mol sn=10 qrot/sn= 61450.8387 T*S(rot)= 7.42 kcal/mol T*S(tot)= 21.84 kcal/mol sn=11 qrot/sn= 55864.3988 T*S(rot)= 7.36 kcal/mol T*S(tot)= 21.78 kcal/mol sn=12 qrot/sn= 51209.0322 T*S(rot)= 7.31 kcal/mol T*S(tot)= 21.73 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -381.84326335 Eh Total entropy correction ... -0.03593832 Eh -22.55 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -381.87920168 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16345014 Eh 102.57 kcal/mol Total Time for Numerical Frequencies : 3746.241 sec Time for Reference State(s) : 27.039 sec Time for Displacements : 3718.551 sec Timings for individual modules: Sum of individual times ... 78.906 sec (= 1.315 min) GTO integral calculation ... 0.985 sec (= 0.016 min) 1.2 % SCF iterations ... 38.222 sec (= 0.637 min) 48.4 % SCF Gradient evaluation ... 39.699 sec (= 0.662 min) 50.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 3 minutes 19 seconds 381 msec cclib-1.1/data/ORCA/basicORCA2.9/dvb_ir.inp0000664000175000017500000000240112106006165017730 0ustar noelnoel00000000000000# Frequency single point restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym NumFreq * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.9/dvb_sp_un.inp0000664000175000017500000000247112106006165020451 0ustar noelnoel00000000000000# Single point unrestricted B3LYP/sto-3g calc ! UKS STO-3G B3LYP UseSym %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.9/dvb_td.inp0000664000175000017500000000252412106006165017733 0ustar noelnoel00000000000000# TDDFT restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym %tddft nroots 5 triplets true end %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.9/dvb_raman.inp0000664000175000017500000000243312106006165020421 0ustar noelnoel00000000000000# Raman frequency single point restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym NumFreq %elprop Polar 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.8/0000775000175000017500000000000012106006317015754 5ustar noelnoel00000000000000cclib-1.1/data/ORCA/basicORCA2.8/dvb_gopt.inp0000664000175000017500000000250412106006170020266 0ustar noelnoel00000000000000# Geometry optimization restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym Opt %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.8/dvb_sp.inp0000664000175000017500000000246712106006170017747 0ustar noelnoel00000000000000# Single point restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.8/dvb_gopt.out0000664000175000017500000272615012106006170020323 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - (SVN: $Rev: 2360$) ($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients are needed - forcing at least TightSCF WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/xaverw/rechnungen/scratch/dvb_gopt.inp | 1> # Geometry optimization restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym Opt | 3> %output | 4> PrintLevel Normal | 5> Print[ P_MOs ] 1 | 6> Print[ P_Overlap ] 1 | 7> end | 8> * xyz 0 1 | 9> C 0.27867948 -1.36683162 0.00000000 | 10> C 1.32303041 -0.44173575 0.00000000 | 11> C 1.04434506 0.92484978 0.00000000 | 12> C -0.27867948 1.36683162 0.00000000 | 13> C -1.32303041 0.44173575 0.00000000 | 14> C -1.04434506 -0.92484978 0.00000000 | 15> H 2.36595443 -0.79037726 0.00000000 | 16> H 1.86746094 1.65407997 0.00000000 | 17> H -2.36595443 0.79037726 0.00000000 | 18> H -1.86746094 -1.65407997 0.00000000 | 19> C -0.58659169 2.87589931 0.00000000 | 20> C 0.36350188 3.80076420 0.00000000 | 21> H -1.65647768 3.12394312 0.00000000 | 22> H 0.14429560 4.87693235 0.00000000 | 23> H 1.43338788 3.55272039 0.00000000 | 24> C 0.58659169 -2.87589931 0.00000000 | 25> C -0.36350188 -3.80076420 0.00000000 | 26> H 1.65647768 -3.12394312 0.00000000 | 27> H -0.14429560 -4.87693235 0.00000000 | 28> H -1.43338788 -3.55272039 0.00000000 | 29> * | 30> | 31> | 32> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/xaverw/rechnungen/scratch/dvb_gopt.sym.tmp Writing symmetry information ... done ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Redundant Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 1.576e-02 The first mode is .... 36 The number of degrees of freedom .... 54 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3952 0.613065 2. B(C 2,C 1) 1.3947 0.614074 3. B(C 3,C 2) 1.3949 0.613654 4. B(C 4,C 3) 1.3952 0.613065 5. B(C 5,C 0) 1.3949 0.613654 6. B(C 5,C 4) 1.3947 0.614074 7. B(H 6,C 1) 1.0997 0.347551 8. B(H 7,C 2) 1.0997 0.347519 9. B(H 8,C 4) 1.0997 0.347551 10. B(H 9,C 5) 1.0997 0.347519 11. B(C 10,C 3) 1.5402 0.359887 12. B(C 11,C 10) 1.3259 0.790644 13. B(H 12,C 10) 1.0983 0.349333 14. B(H 13,C 11) 1.0983 0.349329 15. B(H 14,C 11) 1.0983 0.349333 16. B(C 15,C 0) 1.5402 0.359887 17. B(C 16,C 15) 1.3259 0.790644 18. B(H 17,C 15) 1.0983 0.349333 19. B(H 18,C 16) 1.0983 0.349329 20. B(H 19,C 16) 1.0983 0.349333 21. A(C 5,C 0,C 15) 120.0053 0.393386 22. A(C 1,C 0,C 15) 120.0024 0.393320 23. A(C 1,C 0,C 5) 119.9923 0.432388 24. A(C 2,C 1,H 6) 120.0106 0.350230 25. A(C 0,C 1,C 2) 120.0086 0.432441 26. A(C 0,C 1,H 6) 119.9808 0.350133 27. A(C 3,C 2,H 7) 119.9881 0.350184 28. A(C 1,C 2,H 7) 120.0128 0.350225 29. A(C 1,C 2,C 3) 119.9991 0.432516 30. A(C 2,C 3,C 4) 119.9923 0.432388 31. A(C 4,C 3,C 10) 120.0024 0.393320 32. A(C 2,C 3,C 10) 120.0053 0.393386 33. A(C 5,C 4,H 8) 120.0106 0.350230 34. A(C 3,C 4,H 8) 119.9808 0.350133 35. A(C 3,C 4,C 5) 120.0086 0.432441 36. A(C 4,C 5,H 9) 120.0128 0.350225 37. A(C 0,C 5,H 9) 119.9881 0.350184 38. A(C 0,C 5,C 4) 119.9991 0.432516 39. A(C 11,C 10,H 12) 122.7180 0.365929 40. A(C 3,C 10,H 12) 114.5853 0.320741 41. A(C 3,C 10,C 11) 122.6967 0.411355 42. A(H 13,C 11,H 14) 114.5661 0.288084 43. A(C 10,C 11,H 14) 122.7180 0.365929 44. A(C 10,C 11,H 13) 122.7159 0.365929 45. A(C 16,C 15,H 17) 122.7180 0.365929 46. A(C 0,C 15,H 17) 114.5853 0.320741 47. A(C 0,C 15,C 16) 122.6967 0.411355 48. A(H 18,C 16,H 19) 114.5661 0.288084 49. A(C 15,C 16,H 19) 122.7180 0.365929 50. A(C 15,C 16,H 18) 122.7159 0.365929 51. D(H 6,C 1,C 0,C 5) 180.0000 0.025973 52. D(C 2,C 1,C 0,C 15) 180.0000 0.025973 53. D(H 6,C 1,C 0,C 15) 0.0000 0.025973 54. D(C 2,C 1,C 0,C 5) 0.0000 0.025973 55. D(H 7,C 2,C 1,H 6) 0.0000 0.026063 56. D(C 3,C 2,C 1,H 6) 180.0000 0.026063 57. D(C 3,C 2,C 1,C 0) 0.0000 0.026063 58. D(H 7,C 2,C 1,C 0) 180.0000 0.026063 59. D(C 10,C 3,C 2,H 7) 0.0000 0.026026 60. D(C 10,C 3,C 2,C 1) 180.0000 0.026026 61. D(C 4,C 3,C 2,H 7) 180.0000 0.026026 62. D(C 4,C 3,C 2,C 1) 0.0000 0.026026 63. D(H 8,C 4,C 3,C 2) 180.0000 0.025973 64. D(C 5,C 4,C 3,C 10) 180.0000 0.025973 65. D(C 5,C 4,C 3,C 2) 0.0000 0.025973 66. D(H 8,C 4,C 3,C 10) 0.0000 0.025973 67. D(H 9,C 5,C 4,H 8) 0.0000 0.026063 68. D(C 0,C 5,C 4,H 8) 180.0000 0.026063 69. D(C 0,C 5,C 4,C 3) 0.0000 0.026063 70. D(H 9,C 5,C 0,C 15) 0.0000 0.026026 71. D(H 9,C 5,C 0,C 1) 180.0000 0.026026 72. D(H 9,C 5,C 4,C 3) 180.0000 0.026063 73. D(C 4,C 5,C 0,C 15) 180.0000 0.026026 74. D(C 4,C 5,C 0,C 1) 0.0000 0.026026 75. D(H 12,C 10,C 3,C 4) 0.0000 0.009047 76. D(H 12,C 10,C 3,C 2) 180.0000 0.009047 77. D(C 11,C 10,C 3,C 4) 180.0000 0.009047 78. D(C 11,C 10,C 3,C 2) 0.0000 0.009047 79. D(H 14,C 11,C 10,C 3) 0.0000 0.045059 80. D(H 13,C 11,C 10,H 12) 0.0000 0.045059 81. D(H 13,C 11,C 10,C 3) 180.0000 0.045059 82. D(H 14,C 11,C 10,H 12) 180.0000 0.045059 83. D(H 17,C 15,C 0,C 5) 180.0000 0.009047 84. D(H 17,C 15,C 0,C 1) 0.0000 0.009047 85. D(C 16,C 15,C 0,C 5) 0.0000 0.009047 86. D(C 16,C 15,C 0,C 1) 180.0000 0.009047 87. D(H 19,C 16,C 15,H 17) 180.0000 0.045059 88. D(H 19,C 16,C 15,C 0) 0.0000 0.045059 89. D(H 18,C 16,C 15,H 17) 0.0000 0.045059 90. D(H 18,C 16,C 15,C 0) 180.0000 0.045059 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 90 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_gopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 0.079065 0.235175 0.000000 9 -0.054479 -0.337404 0.000000 0.235175 -0.192253 0.000000 10 0.000000 0.001843 0.000000 -0.003674 0.002121 0.000001 11 0.001843 0.061276 0.000000 -0.078067 0.045070 0.037989 12 0.000000 0.000000 0.025662 0.000000 0.000000 0.000000 13 0.003674 0.078067 0.000000 -0.084157 0.063401 0.062981 14 -0.002121 -0.045070 0.000000 0.063401 -0.010941 0.000002 15 0.000000 0.000422 0.000000 -0.001121 -0.000000 0.000000 16 0.000422 0.026385 0.000000 -0.042381 -0.000000 0.001845 17 0.000000 0.000000 0.010188 0.000000 0.000000 0.000000 18 0.001121 0.042381 0.000000 -0.063228 -0.000000 0.003678 19 0.000000 0.000000 0.000000 -0.000000 0.010188 0.002124 20 0.000000 0.001845 0.000000 -0.003678 -0.002124 0.000000 21 0.001845 0.061320 0.000000 -0.078113 -0.045107 0.000423 22 0.000000 0.000000 0.025682 0.000000 0.000000 0.000000 23 0.003678 0.078113 0.000000 -0.084186 -0.063445 0.000561 24 0.002124 0.045107 0.000000 -0.063445 -0.010955 0.000972 25 0.000001 0.037972 0.000000 -0.031474 -0.054521 0.000000 26 0.037972 0.367203 0.000000 -0.194850 -0.337534 0.001843 27 0.000000 0.000000 0.215005 0.000000 0.000000 0.000000 28 0.031474 0.194850 0.000000 0.079255 -0.235156 -0.000001 29 0.054521 0.337534 0.000000 -0.235156 -0.192349 0.004243 30 0.005291 0.095590 0.000000 -0.008439 0.123313 0.060887 31 0.000092 0.006444 0.000000 -0.008272 0.006762 0.005291 32 0.000092 0.006450 0.000000 -0.008278 -0.006769 0.000012 33 0.005292 0.095614 0.000000 -0.008410 -0.123341 0.000092 34 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 0.000000 0.000293 0.000000 -0.000645 -0.000000 0.000002 36 0.000000 0.000000 0.000094 0.000000 0.000000 0.000000 37 0.000000 0.000645 0.000000 -0.001344 -0.000000 0.000008 38 0.000000 0.000000 0.000000 -0.000000 0.000094 0.000003 39 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 0.000000 0.000012 0.000000 -0.000031 0.000007 0.000000 41 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 42 0.000000 0.000031 0.000000 -0.000075 0.000017 0.000000 43 -0.000000 -0.000007 0.000000 0.000017 0.000000 0.000000 44 0.000000 0.000086 0.000000 -0.000181 -0.000038 0.000000 45 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 46 0.000000 0.000049 0.000000 -0.000099 0.000046 0.000007 47 0.000000 0.026588 0.000000 0.044587 0.000007 0.000000 48 0.026588 0.298494 0.000000 0.336362 0.000050 0.001144 49 0.000000 0.000000 0.164306 0.000000 0.000000 0.000000 50 -0.044587 -0.336362 0.000000 -0.314114 -0.000071 -0.002437 51 -0.000007 -0.000050 0.000000 -0.000071 0.164306 0.001315 52 0.000000 0.001263 0.000000 0.002714 -0.001341 0.000000 53 0.001263 0.049268 0.000000 0.066607 -0.032926 0.000003 54 0.000000 0.000000 0.020155 0.000000 0.000000 0.000000 55 -0.002714 -0.066607 0.000000 -0.078557 0.048795 -0.000010 56 0.001341 0.032926 0.000000 0.048795 -0.003966 0.000008 57 0.004445 0.084383 0.000000 0.099133 0.049593 0.001149 58 0.000056 0.004732 0.000000 0.007603 -0.002529 0.000000 59 0.000909 0.028273 0.000000 0.027062 -0.031790 0.000003 6 7 8 9 10 11 0 0.037948 0.000000 0.031468 -0.054479 0.000000 0.001843 1 0.367071 0.000000 0.194886 -0.337404 0.001843 0.061276 2 0.000000 0.214903 0.000000 0.000000 0.000000 0.000000 3 -0.194886 0.000000 0.079065 0.235175 -0.003674 -0.078067 4 0.337404 0.000000 0.235175 -0.192253 0.002121 0.045070 5 0.248362 0.000000 0.000000 0.000000 0.000001 0.037989 6 1.000000 0.000000 -0.000000 0.000000 0.037989 0.367296 7 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 8 -0.000000 0.000000 1.000000 0.000000 -0.062981 -0.389806 9 0.000000 0.000000 0.000000 1.000000 -0.000002 -0.000015 10 0.037989 0.000000 -0.062981 -0.000002 1.000000 0.248362 11 0.367296 0.000000 -0.389806 -0.000015 0.248362 1.000000 12 0.000000 0.215078 0.000000 0.000000 0.000000 0.000000 13 0.389806 0.000000 -0.328105 -0.000021 -0.000000 0.000000 14 0.000015 0.000000 -0.000021 0.215078 -0.000000 -0.000000 15 0.001845 0.000000 -0.003678 -0.002124 0.000001 0.037972 16 0.061320 0.000000 -0.078113 -0.045107 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0.486010 0.101894 0.101891 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 27.33 (68.31%) Average number of basis functions per batch ... 44.65 (74.42%) Average number of large shells per batch ... 20.85 (76.29%) Average number of large basis fcns per batch ... 34.99 (78.36%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.592 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.993220687 EX = -54.296898558 EC = -2.299010595 EX+EC = -56.595909153 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779369 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079987003 -0.021220763376 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217187 -0.011423018362 0.05111277 0.00390576 0.0218495 0.0000 3 -382.0403768845 -0.020955165816 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168350 -0.0013066126 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010551 0.000584 0.001782 0.004923 0.000211 6 -382.04167321 0.0000113454 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170572 0.000075 0.000168 0.000432 0.000025 8 -382.04169019 0.0000000752 0.000098 0.000099 0.000254 0.000014 9 -382.04169037 -0.0000001848 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.06 (68.44%) Average number of large shells per batch ... 18.54 (74.16%) Average number of large basis fcns per batch ... 31.26 (76.14%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 2.5 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000961436 Integrated number of electrons ... 69.999494275 Previous integrated no of electrons ... 69.995549526 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265181 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878788 Eh -22641.19857 eV One Electron Energy: -1408.66296962 Eh -38331.66815 eV Two Electron Energy: 576.61418174 Eh 15690.46957 eV Virial components: Potential Energy : -758.06959457 Eh -20628.12238 eV Kinetic Energy : 376.02694276 Eh 10232.21331 eV Virial Ratio : 2.01599808 DFT components: N(Alpha) : 34.999747137516 electrons N(Beta) : 34.999747137516 electrons N(Total) : 69.999494275033 electrons E(X) : -43.840634511097 Eh E(C) : -2.721485837729 Eh E(XC) : -46.562120348826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6197e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8189e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3161e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9273e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1307e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013929 -272.4929 1-Bu 1 2.0000 -10.013864 -272.4911 1-Ag 2 2.0000 -10.003509 -272.2093 2-Bu 3 2.0000 -10.003508 -272.2093 2-Ag 4 2.0000 -10.002743 -272.1885 3-Bu 5 2.0000 -10.002709 -272.1875 3-Ag 6 2.0000 -10.001653 -272.1588 4-Bu 7 2.0000 -10.001545 -272.1559 4-Ag 8 2.0000 -9.988108 -271.7902 5-Bu 9 2.0000 -9.988108 -271.7902 5-Ag 10 2.0000 -0.814351 -22.1596 6-Ag 11 2.0000 -0.751399 -20.4466 6-Bu 12 2.0000 -0.717011 -19.5109 7-Ag 13 2.0000 -0.700457 -19.0604 7-Bu 14 2.0000 -0.666543 -18.1375 8-Bu 15 2.0000 -0.581441 -15.8218 8-Ag 16 2.0000 -0.556947 -15.1553 9-Ag 17 2.0000 -0.528214 -14.3734 9-Bu 18 2.0000 -0.508444 -13.8355 10-Ag 19 2.0000 -0.458267 -12.4701 11-Ag 20 2.0000 -0.434947 -11.8355 10-Bu 21 2.0000 -0.406756 -11.0684 11-Bu 22 2.0000 -0.395916 -10.7734 12-Bu 23 2.0000 -0.393538 -10.7087 12-Ag 24 2.0000 -0.371849 -10.1185 13-Bu 25 2.0000 -0.354149 -9.6369 14-Bu 26 2.0000 -0.345325 -9.3968 13-Ag 27 2.0000 -0.326474 -8.8838 1-Au 28 2.0000 -0.301609 -8.2072 15-Bu 29 2.0000 -0.291777 -7.9397 14-Ag 30 2.0000 -0.277235 -7.5440 15-Ag 31 2.0000 -0.259435 -7.0596 1-Bg 32 2.0000 -0.212259 -5.7759 2-Au 33 2.0000 -0.193833 -5.2745 2-Bg 34 2.0000 -0.156338 -4.2542 3-Bg 35 0.0000 0.053305 1.4505 3-Au 36 0.0000 0.094484 2.5710 4-Au 37 0.0000 0.120226 3.2715 4-Bg 38 0.0000 0.185211 5.0398 5-Au 39 0.0000 0.284067 7.7299 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333167 9.0659 16-Bu 42 0.0000 0.369077 10.0431 17-Bu 43 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-0.708397 3C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3C 1px -0.414821 -0.015287 0.042966 0.150668 -0.172119 0.051738 3C 1py 0.165274 -0.026792 -0.112446 -0.241881 -0.128904 0.031427 4C 1s 0.015766 0.037565 -0.065116 0.073694 -0.072013 -0.091831 4C 2s -0.095216 -0.231245 0.387680 -0.455572 0.443736 0.577397 4C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 4C 1px -0.186224 0.138600 0.042126 -0.117813 -0.308863 -0.269801 4C 1py 0.188408 -0.038257 -0.123212 0.072367 -0.323799 -0.047301 5C 1s 0.010362 0.042956 0.091699 -0.085680 0.022867 -0.049524 5C 2s -0.068324 -0.265515 -0.557798 0.526805 -0.130938 0.313089 5C 1pz 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 5C 1px -0.286000 -0.168123 -0.092838 -0.017239 -0.108540 0.289626 5C 1py 0.326324 0.192746 0.041405 0.005092 -0.229161 0.137842 6H 1s -0.104194 0.191462 0.280560 0.252747 0.667812 -0.413084 7H 1s -0.461647 0.322589 -0.302467 -0.181539 0.067335 -0.194340 8H 1s 0.104194 0.191462 -0.280560 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15C 2s 0.573066 0.333386 -0.377785 0.292547 0.331272 0.599617 15C 1pz 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15C 1px -0.267281 0.203137 0.081712 -0.136765 0.067892 -0.053193 15C 1py 0.096064 0.250718 -0.283312 0.274129 0.175781 0.155776 16C 1s 0.056729 0.043531 0.081215 -0.097950 -0.003117 0.062368 16C 2s -0.329571 -0.255263 -0.515954 0.619666 0.026000 -0.377337 16C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16C 1px -0.041440 0.330123 -0.173786 0.148879 0.301995 -0.049297 16C 1py 0.053917 0.274217 0.238215 -0.213541 0.036103 -0.029907 17H 1s -0.297877 -0.521463 0.380876 -0.341957 -0.369666 -0.398873 18H 1s 0.245960 -0.202357 0.415116 -0.440186 -0.296826 0.239452 19H 1s 0.141281 0.503500 0.338510 -0.394962 0.168838 0.165180 48 49 50 51 52 53 0.47252 0.49962 0.54251 0.57423 0.59042 0.61383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.057923 0.015699 0.097803 0.002269 0.002588 -0.074442 0C 2s -0.353193 -0.097462 -0.660388 0.000196 -0.016223 0.522035 0C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0C 1px 0.104843 -0.082301 0.579541 -0.022057 0.023760 0.061681 0C 1py -0.160129 -0.353134 0.017888 -0.541663 -0.212108 0.306544 1C 1s -0.053112 -0.109883 -0.030032 -0.101195 -0.023260 -0.021219 1C 2s 0.326395 0.704787 0.200500 0.689884 0.166016 0.143693 1C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 1C 1px 0.150093 -0.173732 0.122119 0.013409 -0.382650 -0.705852 1C 1py -0.170347 0.018783 -0.467400 -0.000330 -0.536513 0.384054 2C 1s 0.061874 0.114175 -0.053754 -0.014097 0.017738 0.084543 2C 2s -0.381183 -0.734594 0.354777 0.111868 -0.130530 -0.591220 2C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 2C 1px 0.162389 -0.187335 -0.063111 -0.528682 -0.400142 -0.412073 2C 1py -0.196983 -0.067811 -0.409633 -0.191974 0.517534 -0.289418 3C 1s -0.057923 0.015699 0.097803 -0.002269 0.002588 0.074442 3C 2s 0.353193 -0.097462 -0.660388 -0.000196 -0.016223 -0.522035 3C 1pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3C 1px 0.104843 0.082301 -0.579541 -0.022057 -0.023760 0.061681 3C 1py -0.160129 0.353134 -0.017888 -0.541663 0.212108 0.306544 4C 1s 0.053112 -0.109883 -0.030032 0.101195 -0.023260 0.021219 4C 2s -0.326395 0.704787 0.200500 -0.689884 0.166016 -0.143693 4C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4C 1px 0.150093 0.173732 -0.122119 0.013409 0.382650 -0.705852 4C 1py -0.170347 -0.018783 0.467400 -0.000330 0.536513 0.384054 5C 1s -0.061874 0.114175 -0.053754 0.014097 0.017738 -0.084543 5C 2s 0.381183 -0.734594 0.354777 -0.111868 -0.130530 0.591220 5C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 5C 1px 0.162389 0.187335 0.063111 -0.528682 0.400142 -0.412073 5C 1py -0.196983 0.067811 0.409633 -0.191974 -0.517534 -0.289418 6H 1s -0.085253 -0.266977 0.177820 -0.282132 0.451805 -0.048385 7H 1s 0.502562 0.370969 0.085175 -0.087782 -0.465657 0.276773 8H 1s 0.085253 -0.266977 0.177820 0.282132 0.451805 0.048385 9H 1s -0.502562 0.370969 0.085175 0.087782 -0.465657 -0.276773 10C 1s 0.064283 -0.015770 0.056703 0.008642 -0.040048 -0.047349 10C 2s -0.393028 0.120097 -0.373439 -0.071738 0.282080 0.324623 10C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10C 1px 0.159008 0.106882 0.111047 -0.099178 -0.165096 0.077581 10C 1py 0.020530 -0.014861 0.124991 -0.319028 0.115579 0.025960 11C 1s -0.114624 -0.065996 -0.021618 -0.012751 0.041347 -0.002329 11C 2s 0.724183 0.426064 0.139585 0.100028 -0.283686 0.018455 11C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11C 1px -0.062662 -0.302935 -0.218826 0.474374 -0.170250 -0.173295 11C 1py 0.111188 0.196803 -0.258321 0.014325 0.143397 0.156120 12H 1s 0.274834 0.009369 0.267890 -0.255125 -0.097278 -0.099277 13H 1s -0.391759 -0.446621 -0.247462 0.340008 -0.020662 -0.132423 14H 1s -0.487651 -0.303721 0.183535 -0.208448 0.128161 -0.113137 15C 1s -0.064283 -0.015770 0.056703 -0.008642 -0.040048 0.047349 15C 2s 0.393028 0.120097 -0.373439 0.071738 0.282080 -0.324623 15C 1pz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15C 1px 0.159008 -0.106882 -0.111047 -0.099178 0.165096 0.077581 15C 1py 0.020530 0.014861 -0.124991 -0.319028 -0.115579 0.025960 16C 1s 0.114624 -0.065996 -0.021618 0.012751 0.041347 0.002329 16C 2s -0.724183 0.426064 0.139585 -0.100028 -0.283686 -0.018455 16C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16C 1px -0.062662 0.302935 0.218826 0.474374 0.170250 -0.173295 16C 1py 0.111188 -0.196803 0.258321 0.014325 -0.143397 0.156120 17H 1s -0.274834 0.009369 0.267890 0.255125 -0.097278 0.099277 18H 1s 0.391759 -0.446621 -0.247462 -0.340008 -0.020662 0.132423 19H 1s 0.487651 -0.303721 0.183535 0.208448 0.128161 0.113137 54 55 56 57 58 59 0.63020 0.64943 0.69650 0.74675 0.80995 0.81974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.073832 -0.009250 -0.002987 -0.004681 0.000152 0.061789 0C 2s -0.499294 0.039461 0.012728 0.032700 -0.002669 -0.473432 0C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0C 1px -0.018833 0.469638 0.165847 -0.030741 0.020563 0.656435 0C 1py 0.327339 0.038943 -0.242360 0.476741 0.737506 0.011723 1C 1s 0.010542 -0.019059 0.019117 0.040924 0.012256 -0.061542 1C 2s -0.088840 0.134631 -0.138745 -0.306805 -0.093719 0.457163 1C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 1C 1px -0.074208 -0.233947 0.458973 -0.106666 -0.472224 -0.325284 1C 1py -0.150838 -0.169743 -0.141114 0.148894 0.362724 -0.565739 2C 1s 0.058665 0.023168 -0.019063 0.025672 -0.012992 0.061150 2C 2s -0.400959 -0.155453 0.138001 -0.194972 0.097932 -0.455377 2C 1pz 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 2C 1px 0.246364 -0.120880 0.487776 0.208252 -0.473102 -0.325628 2C 1py 0.237090 -0.276774 -0.018336 0.098115 -0.384880 0.584201 3C 1s -0.073832 -0.009250 -0.002987 0.004681 0.000152 -0.061789 3C 2s 0.499294 0.039461 0.012728 -0.032700 -0.002669 0.473432 3C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3C 1px -0.018833 -0.469638 -0.165847 -0.030741 -0.020563 0.656435 3C 1py 0.327339 -0.038943 0.242360 0.476741 -0.737506 0.011723 4C 1s -0.010542 -0.019059 0.019117 -0.040924 0.012256 0.061542 4C 2s 0.088840 0.134631 -0.138745 0.306805 -0.093719 -0.457163 4C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4C 1px -0.074208 0.233947 -0.458973 -0.106666 0.472224 -0.325284 4C 1py -0.150838 0.169743 0.141114 0.148894 -0.362724 -0.565739 5C 1s -0.058665 0.023168 -0.019063 -0.025672 -0.012992 -0.061150 5C 2s 0.400959 -0.155453 0.138001 0.194972 0.097932 0.455377 5C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 5C 1px 0.246364 0.120880 -0.487776 0.208252 0.473102 -0.325628 5C 1py 0.237090 0.276774 0.018336 0.098115 0.384880 0.584201 6H 1s 0.120383 0.151924 -0.017477 0.050532 -0.018528 0.259930 7H 1s 0.150245 0.236774 0.163288 0.058679 0.038600 -0.284545 8H 1s -0.120383 0.151924 -0.017477 -0.050532 -0.018528 -0.259930 9H 1s -0.150245 0.236774 0.163288 -0.058679 0.038600 0.284545 10C 1s -0.041304 0.020169 -0.061696 0.065168 -0.031789 -0.012886 10C 2s 0.315546 -0.124603 0.479737 -0.507597 0.257223 0.078246 10C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10C 1px -0.545377 -0.452407 -0.441054 0.275266 -0.157557 0.253759 10C 1py -0.096790 -0.379199 0.471770 -0.732035 0.492572 -0.015714 11C 1s 0.022154 -0.019897 0.059177 -0.071695 0.040185 -0.001432 11C 2s -0.163039 0.143581 -0.454341 0.559812 -0.325445 0.020198 11C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 11C 1px 0.261946 0.509813 -0.265673 0.443611 -0.253360 -0.061484 11C 1py 0.556963 0.252686 0.607877 -0.536565 0.321022 -0.149571 12H 1s -0.337321 -0.342612 -0.001183 -0.192573 0.162775 0.040281 13H 1s 0.263899 0.324165 -0.023770 0.110072 -0.059101 -0.045268 14H 1s -0.412633 -0.420004 -0.161147 0.009492 -0.028573 0.131456 15C 1s 0.041304 0.020169 -0.061696 -0.065168 -0.031789 0.012886 15C 2s -0.315546 -0.124603 0.479737 0.507597 0.257223 -0.078246 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 15C 1px -0.545377 0.452407 0.441054 0.275266 0.157557 0.253759 15C 1py -0.096790 0.379199 -0.471770 -0.732035 -0.492572 -0.015714 16C 1s -0.022154 -0.019897 0.059177 0.071695 0.040185 0.001432 16C 2s 0.163039 0.143581 -0.454341 -0.559812 -0.325445 -0.020198 16C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16C 1px 0.261946 -0.509813 0.265673 0.443611 0.253360 -0.061484 16C 1py 0.556963 -0.252686 -0.607877 -0.536565 -0.321022 -0.149571 17H 1s 0.337321 -0.342612 -0.001183 0.192573 0.162775 -0.040281 18H 1s -0.263899 0.324165 -0.023770 -0.110072 -0.059101 0.045268 19H 1s 0.412633 -0.420004 -0.161147 -0.009492 -0.028573 -0.131456 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004093 1 C : -0.078868 2 C : -0.077027 3 C : -0.004093 4 C : -0.078868 5 C : -0.077027 6 H : 0.078371 7 H : 0.079538 8 H : 0.078371 9 H : 0.079538 10 C : -0.075220 11 C : -0.155828 12 H : 0.078596 13 H : 0.078019 14 H : 0.076511 15 C : -0.075220 16 C : -0.155828 17 H : 0.078596 18 H : 0.078019 19 H : 0.076511 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 1 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 2 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 3 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 4 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 5 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 6 H s : 0.921629 s : 0.921629 7 H s : 0.920462 s : 0.920462 8 H s : 0.921629 s : 0.921629 9 H s : 0.920462 s : 0.920462 10 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 11 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 12 H s : 0.921404 s : 0.921404 13 H s : 0.921981 s : 0.921981 14 H s : 0.923489 s : 0.923489 15 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 16 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 17 H s : 0.921404 s : 0.921404 18 H s : 0.921981 s : 0.921981 19 H s : 0.923489 s : 0.923489 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003230 1 C : -0.045754 2 C : -0.045196 3 C : 0.003230 4 C : -0.045754 5 C : -0.045196 6 H : 0.042776 7 H : 0.045001 8 H : 0.042776 9 H : 0.045001 10 C : -0.037565 11 C : -0.093714 12 H : 0.042726 13 H : 0.044208 14 H : 0.044287 15 C : -0.037565 16 C : -0.093714 17 H : 0.042726 18 H : 0.044208 19 H : 0.044287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 1 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 2 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 3 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 4 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 5 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 6 H s : 0.957224 s : 0.957224 7 H s : 0.954999 s : 0.954999 8 H s : 0.957224 s : 0.957224 9 H s : 0.954999 s : 0.954999 10 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 11 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 12 H s : 0.957274 s : 0.957274 13 H s : 0.955792 s : 0.955792 14 H s : 0.955713 s : 0.955713 15 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 16 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 17 H s : 0.957274 s : 0.957274 18 H s : 0.955792 s : 0.955792 19 H s : 0.955713 s : 0.955713 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0770 6.0000 -0.0770 3.9732 3.9732 0.0000 3 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 5 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 10 C 6.0752 6.0000 -0.0752 3.9661 3.9661 0.0000 11 C 6.1558 6.0000 -0.1558 3.9670 3.9670 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 15 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 16 C 6.1558 6.0000 -0.1558 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 23 sec Total time .... 23.811 sec Sum of individual times .... 26.010 sec (109.2%) Fock matrix formation .... 21.209 sec ( 89.1%) Coulomb formation .... 16.232 sec ( 76.5% of F) XC integration .... 4.971 sec ( 23.4% of F) Basis function eval. .... 2.169 sec ( 43.6% of XC) Density eval. .... 0.985 sec ( 19.8% of XC) XC-Functional eval. .... 0.913 sec ( 18.4% of XC) XC-Potential eval. .... 0.711 sec ( 14.3% of XC) Diagonalization .... 0.009 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.0%) Initial guess .... 1.631 sec ( 6.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.003 sec ( 0.0%) SOSCF solution .... 0.012 sec ( 0.0%) Grid generation .... 3.139 sec ( 13.2%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651810 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.051439452 0.001690925 0.000000000 2 C : 0.002229559 -0.020168971 0.000000000 3 C : -0.005475916 -0.019362964 0.000000000 4 C : 0.051439451 -0.001690924 -0.000000000 5 C : -0.002229560 0.020168972 0.000000000 6 C : 0.005475916 0.019362966 0.000000000 7 H : 0.000019954 0.001218203 -0.000000000 8 H : -0.003026466 0.002010080 0.000000000 9 H : -0.000019954 -0.001218203 -0.000000000 10 H : 0.003026466 -0.002010081 -0.000000000 11 C : -0.037432583 0.012413036 0.000000000 12 C : 0.020235873 -0.017530602 0.000000000 13 H : 0.003051993 -0.000168536 -0.000000000 14 H : -0.000907214 0.002254916 0.000000000 15 H : 0.000756394 0.002710506 -0.000000000 16 C : 0.037432578 -0.012413036 0.000000000 17 C : -0.020235876 0.017530603 0.000000000 18 H : -0.003051994 0.000168538 -0.000000000 19 H : 0.000907211 -0.002254915 0.000000000 20 H : -0.000756395 -0.002710506 0.000000000 Norm of the cartesian gradient ... 0.107475514 RMS gradient ... 0.013875029 MAX gradient ... 0.051439452 ------- TIMINGS ------- Total SCF gradient time ... 12.746 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.771 sec ( 68.8%) XC gradient .... 2.918 sec ( 22.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.042651810 Eh Current gradient norm .... 0.107475514 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988728713 Lowest eigenvalues of augmented Hessian: -0.011355037 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.151424926 The final length of the internal step .... 0.151424926 Converting the step to cartesian space: Initial RMS(Int)= 0.0159615887 Transforming coordinates: Iter 0: RMS(Cart)= 0.0700436354 RMS(Int)= 2.0944567144 Iter 1: RMS(Cart)= 0.0013769854 RMS(Int)= 0.0008326581 Iter 2: RMS(Cart)= 0.0000719639 RMS(Int)= 0.0000178968 Iter 3: RMS(Cart)= 0.0000026100 RMS(Int)= 0.0000018071 Iter 4: RMS(Cart)= 0.0000001378 RMS(Int)= 0.0000000472 Iter 5: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000044 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- RMS gradient 0.00817885 0.00010000 NO MAX gradient 0.02568901 0.00030000 NO RMS step 0.01596159 0.00200000 NO MAX step 0.04324586 0.00400000 NO .................................................... Max(Bonds) 0.0218 Max(Angles) 2.48 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3952 -0.024321 0.0206 1.4158 2. B(C 2,C 1) 1.3947 -0.013194 0.0112 1.4059 3. B(C 3,C 2) 1.3949 -0.025689 0.0218 1.4166 4. B(C 4,C 3) 1.3952 -0.024321 0.0206 1.4158 5. B(C 5,C 0) 1.3949 -0.025689 0.0218 1.4166 6. B(C 5,C 4) 1.3947 -0.013194 0.0112 1.4059 7. B(H 6,C 1) 1.0997 0.001065 -0.0016 1.0981 8. B(H 7,C 2) 1.0997 0.003254 -0.0048 1.0949 9. B(H 8,C 4) 1.0997 0.001065 -0.0016 1.0981 10. B(H 9,C 5) 1.0997 0.003254 -0.0048 1.0949 11. B(C 10,C 3) 1.5402 0.014299 -0.0204 1.5198 12. B(C 11,C 10) 1.3259 -0.021434 0.0141 1.3401 13. B(H 12,C 10) 1.0983 -0.001113 0.0016 1.0999 14. B(H 13,C 11) 1.0983 0.000909 -0.0013 1.0969 15. B(H 14,C 11) 1.0983 0.002775 -0.0041 1.0942 16. B(C 15,C 0) 1.5402 0.014299 -0.0204 1.5198 17. B(C 16,C 15) 1.3259 -0.021434 0.0141 1.3401 18. B(H 17,C 15) 1.0983 -0.001113 0.0016 1.0999 19. B(H 18,C 16) 1.0983 0.000909 -0.0013 1.0969 20. B(H 19,C 16) 1.0983 0.002775 -0.0041 1.0942 21. A(C 5,C 0,C 15) 120.01 -0.015304 2.14 122.14 22. A(C 1,C 0,C 15) 120.00 0.006861 -1.00 119.00 23. A(C 1,C 0,C 5) 119.99 0.008443 -1.14 118.86 24. A(C 2,C 1,H 6) 120.01 0.001973 -0.25 119.76 25. A(C 0,C 1,C 2) 120.01 -0.005182 0.70 120.71 26. A(C 0,C 1,H 6) 119.98 0.003209 -0.45 119.53 27. A(C 3,C 2,H 7) 119.99 -0.000050 0.05 120.04 28. A(C 1,C 2,H 7) 120.01 0.003312 -0.48 119.53 29. A(C 1,C 2,C 3) 120.00 -0.003261 0.44 120.43 30. A(C 2,C 3,C 4) 119.99 0.008443 -1.14 118.86 31. A(C 4,C 3,C 10) 120.00 0.006861 -1.00 119.00 32. A(C 2,C 3,C 10) 120.01 -0.015304 2.14 122.14 33. A(C 5,C 4,H 8) 120.01 0.001973 -0.25 119.76 34. A(C 3,C 4,H 8) 119.98 0.003209 -0.45 119.53 35. A(C 3,C 4,C 5) 120.01 -0.005182 0.70 120.71 36. A(C 4,C 5,H 9) 120.01 0.003312 -0.48 119.53 37. A(C 0,C 5,H 9) 119.99 -0.000050 0.05 120.04 38. A(C 0,C 5,C 4) 120.00 -0.003261 0.44 120.43 39. A(C 11,C 10,H 12) 122.72 0.011658 -1.64 121.08 40. A(C 3,C 10,H 12) 114.59 0.005747 -0.84 113.74 41. A(C 3,C 10,C 11) 122.70 -0.017405 2.48 125.17 42. A(H 13,C 11,H 14) 114.57 -0.001861 0.33 114.89 43. A(C 10,C 11,H 14) 122.72 -0.000947 0.12 122.84 44. A(C 10,C 11,H 13) 122.72 0.002808 -0.45 122.27 45. A(C 16,C 15,H 17) 122.72 0.011658 -1.64 121.08 46. A(C 0,C 15,H 17) 114.59 0.005747 -0.84 113.74 47. A(C 0,C 15,C 16) 122.70 -0.017405 2.48 125.17 48. A(H 18,C 16,H 19) 114.57 -0.001861 0.33 114.89 49. A(C 15,C 16,H 19) 122.72 -0.000947 0.12 122.84 50. A(C 15,C 16,H 18) 122.72 0.002808 -0.45 122.27 51. D(H 6,C 1,C 0,C 5) 180.00 0.000000 -0.00 180.00 52. D(C 2,C 1,C 0,C 15) 180.00 0.000000 -0.00 180.00 53. D(H 6,C 1,C 0,C 15) 0.00 0.000000 -0.00 -0.00 54. D(C 2,C 1,C 0,C 5) 0.00 0.000000 -0.00 -0.00 55. D(H 7,C 2,C 1,H 6) 0.00 -0.000000 0.00 0.00 56. D(C 3,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 57. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 58. D(H 7,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 59. D(C 10,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 60. D(C 10,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 61. D(C 4,C 3,C 2,H 7) 180.00 -0.000000 0.00 180.00 62. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 0.000000 -0.00 180.00 65. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 66. D(H 8,C 4,C 3,C 10) 0.00 0.000000 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) 0.00 0.000000 -0.00 -0.00 68. D(C 0,C 5,C 4,H 8) 180.00 -0.000000 0.00 180.00 69. D(C 0,C 5,C 4,C 3) 0.00 -0.000000 0.00 0.00 70. D(H 9,C 5,C 0,C 15) 0.00 -0.000000 0.00 0.00 71. D(H 9,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 72. D(H 9,C 5,C 4,C 3) 180.00 0.000000 -0.00 180.00 73. D(C 4,C 5,C 0,C 15) 180.00 -0.000000 0.00 180.00 74. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 0.00 0.00 75. D(H 12,C 10,C 3,C 4) 0.00 0.000000 -0.00 -0.00 76. D(H 12,C 10,C 3,C 2) 180.00 0.000000 -0.00 180.00 77. D(C 11,C 10,C 3,C 4) 180.00 0.000000 -0.00 180.00 78. D(C 11,C 10,C 3,C 2) 0.00 0.000000 -0.00 -0.00 79. D(H 14,C 11,C 10,C 3) 0.00 0.000000 -0.00 -0.00 80. D(H 13,C 11,C 10,H 12) 0.00 0.000000 -0.00 -0.00 81. D(H 13,C 11,C 10,C 3) 180.00 0.000000 0.00 180.00 82. D(H 14,C 11,C 10,H 12) 180.00 0.000000 -0.00 180.00 83. D(H 17,C 15,C 0,C 5) 180.00 -0.000000 0.00 180.00 84. D(H 17,C 15,C 0,C 1) 0.00 -0.000000 0.00 0.00 85. D(C 16,C 15,C 0,C 5) 0.00 -0.000000 0.00 0.00 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000000 0.00 180.00 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000000 0.00 180.00 88. D(H 19,C 16,C 15,C 0) 0.00 0.000000 -0.00 -0.00 89. D(H 18,C 16,C 15,H 17) 0.00 0.000000 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) 180.00 0.000000 -0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.422836 -0.034028 0.000000 C 0.730972 1.201178 0.000000 C -0.674451 1.236863 -0.000000 C -1.422836 0.034028 -0.000000 C -0.730972 -1.201178 0.000000 C 0.674451 -1.236863 0.000000 H 1.300024 2.140311 0.000000 H -1.189716 2.202920 -0.000000 H -1.300024 -2.140311 0.000000 H 1.189716 -2.202920 0.000000 C -2.942599 0.027321 -0.000000 C -3.719391 1.119270 -0.000000 H -3.381043 -0.981410 -0.000000 H -4.814656 1.058796 -0.000000 H -3.314225 2.135683 0.000000 C 2.942599 -0.027321 0.000000 C 3.719391 -1.119270 -0.000000 H 3.381043 0.981410 0.000000 H 4.814656 -1.058796 -0.000000 H 3.314225 -2.135683 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.688771 -0.064303 0.000000 1 C 6.0000 0 12.011 1.381336 2.269897 0.000000 2 C 6.0000 0 12.011 -1.274528 2.337332 -0.000000 3 C 6.0000 0 12.011 -2.688771 0.064303 -0.000000 4 C 6.0000 0 12.011 -1.381336 -2.269897 0.000000 5 C 6.0000 0 12.011 1.274528 -2.337332 0.000000 6 H 1.0000 0 1.008 2.456689 4.044601 0.000000 7 H 1.0000 0 1.008 -2.248238 4.162916 -0.000000 8 H 1.0000 0 1.008 -2.456689 -4.044601 0.000000 9 H 1.0000 0 1.008 2.248237 -4.162916 0.000000 10 C 6.0000 0 12.011 -5.560707 0.051630 -0.000000 11 C 6.0000 0 12.011 -7.028630 2.115113 -0.000000 12 H 1.0000 0 1.008 -6.389246 -1.854596 -0.000000 13 H 1.0000 0 1.008 -9.098381 2.000834 -0.000000 14 H 1.0000 0 1.008 -6.262978 4.035855 0.000000 15 C 6.0000 0 12.011 5.560707 -0.051630 0.000000 16 C 6.0000 0 12.011 7.028631 -2.115113 -0.000000 17 H 1.0000 0 1.008 6.389246 1.854596 0.000000 18 H 1.0000 0 1.008 9.098381 -2.000834 -0.000000 19 H 1.0000 0 1.008 6.262978 -4.035855 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.415771 0.000 0.000 C 2 1 0 1.405876 120.709 0.000 C 3 2 1 1.416649 120.435 0.000 C 4 3 2 1.415771 118.857 0.000 C 5 4 3 1.405876 120.709 0.000 H 2 1 3 1.098085 119.533 180.000 H 3 2 1 1.094881 119.529 180.000 H 5 4 3 1.098085 119.533 180.000 H 6 5 4 1.094881 119.529 180.000 C 4 3 2 1.519778 122.142 180.000 C 11 4 3 1.340058 125.174 0.000 H 11 4 3 1.099896 113.745 180.000 H 12 11 4 1.096933 122.267 180.000 H 12 11 4 1.094191 122.839 0.000 C 1 2 3 1.519778 119.001 180.000 C 16 1 2 1.340058 125.174 180.000 H 16 1 2 1.099896 113.745 0.000 H 17 16 1 1.096933 122.267 180.000 H 17 16 1 1.094191 122.839 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.675420 0.000 0.000 C 2 1 0 2.656720 120.709 0.000 C 3 2 1 2.677078 120.435 0.000 C 4 3 2 2.675420 118.857 0.000 C 5 4 3 2.656720 120.709 0.000 H 2 1 3 2.075080 119.533 180.000 H 3 2 1 2.069026 119.529 180.000 H 5 4 3 2.075080 119.533 180.000 H 6 5 4 2.069026 119.529 180.000 C 4 3 2 2.871964 122.142 180.000 C 11 4 3 2.532343 125.174 0.000 H 11 4 3 2.078502 113.745 180.000 H 12 11 4 2.072903 122.267 180.000 H 12 11 4 2.067722 122.839 0.000 C 1 2 3 2.871964 119.001 180.000 C 16 1 2 2.532343 125.174 180.000 H 16 1 2 2.078502 113.745 0.000 H 17 16 1 2.072903 122.267 180.000 H 17 16 1 2.067722 122.839 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.803e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22532 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22532 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.12 (67.80%) Average number of basis functions per batch ... 44.34 (73.90%) Average number of large shells per batch ... 20.63 (76.07%) Average number of large basis fcns per batch ... 34.53 (77.88%) Maximum spatial batch extension ... 18.92, 20.98, 44.34 au Average spatial batch extension ... 3.26, 3.94, 5.33 au Time for grid setup = 0.593 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0457351366 0.000000000000 0.00821995 0.00057548 0.0172473 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04655899 -0.0008238513 0.000243 0.000243 0.019811 0.001387 *** Restarting incremental Fock matrix formation *** 2 -382.04863216 -0.0020731743 0.000453 0.005764 0.006324 0.000322 3 -382.04862233 0.0000098329 0.001064 0.006497 0.008078 0.000290 4 -382.04863462 -0.0000122918 0.000552 0.004168 0.004978 0.000313 5 -382.04861254 0.0000220809 0.001324 0.007475 0.008482 0.000379 6 -382.04860771 0.0000048255 0.001874 0.007203 0.011123 0.000634 7 -382.04849600 0.0001117138 0.002682 0.012150 0.011946 0.000700 8 -382.04856230 -0.0000662951 0.001547 0.011228 0.019045 0.000790 9 -382.04847420 0.0000880949 0.002909 0.008349 0.008910 0.000532 10 -382.04862502 -0.0001508159 0.001200 0.006232 0.012744 0.000574 11 -382.04852210 0.0001029161 0.002792 0.006498 0.010706 0.000453 12 -382.04863825 -0.0001161493 0.000734 0.006541 0.005325 0.000319 13 -382.04860739 0.0000308581 0.002188 0.005180 0.003872 0.000235 14 -382.04864325 -0.0000358608 0.000112 0.001388 0.001077 0.000067 15 -382.04864219 0.0000010659 0.000272 0.001259 0.001091 0.000055 16 -382.04864336 -0.0000011710 0.000091 0.001086 0.000911 0.000053 17 -382.04864268 0.0000006747 0.000210 0.000793 0.000606 0.000038 18 -382.04864350 -0.0000008136 0.000022 0.000154 0.000255 0.000011 19 -382.04864348 0.0000000192 0.000037 0.000097 0.000167 0.000007 20 -382.04864351 -0.0000000300 0.000003 0.000016 0.000026 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 21 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87116 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87116 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4356 Average number of shells per batch ... 24.92 (62.29%) Average number of basis functions per batch ... 40.95 (68.25%) Average number of large shells per batch ... 18.36 (73.70%) Average number of large basis fcns per batch ... 30.97 (75.62%) Maximum spatial batch extension ... 19.10, 20.21, 23.14 au Average spatial batch extension ... 2.29, 2.44, 2.79 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000987131 Integrated number of electrons ... 69.999999563 Previous integrated no of electrons ... 69.996500891 Total Energy : -382.04963064 Eh -10396.09898 eV Last Energy change ... 1.1145e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4269e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 44 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.049630637 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.019081278 0.001871349 -0.000000000 2 C : 0.006628864 -0.002317331 0.000000000 3 C : -0.006909157 0.000447948 -0.000000000 4 C : 0.019081278 -0.001871351 -0.000000000 5 C : -0.006628863 0.002317331 0.000000000 6 C : 0.006909156 -0.000447952 -0.000000000 7 H : -0.000488862 -0.000187300 0.000000000 8 H : 0.000897353 -0.001702662 -0.000000000 9 H : 0.000488862 0.000187302 -0.000000000 10 H : -0.000897354 0.001702664 0.000000000 11 C : -0.017054014 0.001077621 0.000000000 12 C : 0.006529767 -0.001819575 0.000000000 13 H : 0.002617246 -0.000846105 0.000000000 14 H : -0.000187727 0.002186815 0.000000000 15 H : -0.001942003 -0.000784632 0.000000000 16 C : 0.017054016 -0.001077620 0.000000001 17 C : -0.006529766 0.001819574 -0.000000000 18 H : -0.002617248 0.000846105 -0.000000000 19 H : 0.000187727 -0.002186814 -0.000000000 20 H : 0.001942004 0.000784632 -0.000000000 Norm of the cartesian gradient ... 0.040584335 RMS gradient ... 0.005239415 MAX gradient ... 0.019081278 ------- TIMINGS ------- Total SCF gradient time ... 12.618 sec One electron gradient .... 0.171 sec ( 1.4%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.686 sec ( 68.8%) XC gradient .... 2.902 sec ( 23.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.049630637 Eh Current gradient norm .... 0.040584335 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996640313 Lowest eigenvalues of augmented Hessian: -0.001801041 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.082179005 The final length of the internal step .... 0.082179005 Converting the step to cartesian space: Initial RMS(Int)= 0.0086624277 Transforming coordinates: Iter 0: RMS(Cart)= 0.0219840285 RMS(Int)= 2.4781368898 Iter 1: RMS(Cart)= 0.0002500149 RMS(Int)= 0.0001562274 Iter 2: RMS(Cart)= 0.0000052589 RMS(Int)= 0.0000019845 Iter 3: RMS(Cart)= 0.0000001261 RMS(Int)= 0.0000000918 Iter 4: RMS(Cart)= 0.0000000028 RMS(Int)= 0.0000000016 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00697883 0.00000500 NO RMS gradient 0.00233397 0.00010000 NO MAX gradient 0.01003551 0.00030000 NO RMS step 0.00866243 0.00200000 NO MAX step 0.03919697 0.00400000 NO .................................................... Max(Bonds) 0.0207 Max(Angles) 1.15 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4158 -0.004775 0.0070 1.4228 2. B(C 2,C 1) 1.4059 0.001542 -0.0009 1.4050 3. B(C 3,C 2) 1.4166 -0.003082 0.0052 1.4218 4. B(C 4,C 3) 1.4158 -0.004775 0.0070 1.4228 5. B(C 5,C 0) 1.4166 -0.003082 0.0052 1.4218 6. B(C 5,C 4) 1.4059 0.001542 -0.0009 1.4050 7. B(H 6,C 1) 1.0981 -0.000414 0.0007 1.0988 8. B(H 7,C 2) 1.0949 -0.001925 0.0035 1.0984 9. B(H 8,C 4) 1.0981 -0.000414 0.0007 1.0988 10. B(H 9,C 5) 1.0949 -0.001925 0.0035 1.0984 11. B(C 10,C 3) 1.5198 0.010036 -0.0207 1.4990 12. B(C 11,C 10) 1.3401 -0.002887 0.0036 1.3437 13. B(H 12,C 10) 1.0999 -0.000269 0.0007 1.1005 14. B(H 13,C 11) 1.0969 0.000066 -0.0002 1.0967 15. B(H 14,C 11) 1.0942 -0.001446 0.0026 1.0967 16. B(C 15,C 0) 1.5198 0.010036 -0.0207 1.4990 17. B(C 16,C 15) 1.3401 -0.002887 0.0036 1.3437 18. B(H 17,C 15) 1.0999 -0.000269 0.0007 1.1005 19. B(H 18,C 16) 1.0969 0.000066 -0.0002 1.0967 20. B(H 19,C 16) 1.0942 -0.001446 0.0026 1.0967 21. A(C 5,C 0,C 15) 122.14 -0.003645 0.84 122.98 22. A(C 1,C 0,C 15) 119.00 0.000197 -0.13 118.87 23. A(C 1,C 0,C 5) 118.86 0.003447 -0.71 118.15 24. A(C 2,C 1,H 6) 119.76 0.000780 -0.15 119.61 25. A(C 0,C 1,C 2) 120.71 -0.002223 0.46 121.16 26. A(C 0,C 1,H 6) 119.53 0.001443 -0.31 119.23 27. A(C 3,C 2,H 7) 120.04 0.000604 -0.10 119.93 28. A(C 1,C 2,H 7) 119.53 0.000620 -0.15 119.38 29. A(C 1,C 2,C 3) 120.43 -0.001224 0.25 120.69 30. A(C 2,C 3,C 4) 118.86 0.003447 -0.71 118.15 31. A(C 4,C 3,C 10) 119.00 0.000197 -0.13 118.87 32. A(C 2,C 3,C 10) 122.14 -0.003645 0.84 122.98 33. A(C 5,C 4,H 8) 119.76 0.000780 -0.15 119.61 34. A(C 3,C 4,H 8) 119.53 0.001443 -0.31 119.23 35. A(C 3,C 4,C 5) 120.71 -0.002223 0.46 121.16 36. A(C 4,C 5,H 9) 119.53 0.000620 -0.15 119.38 37. A(C 0,C 5,H 9) 120.04 0.000604 -0.10 119.93 38. A(C 0,C 5,C 4) 120.43 -0.001224 0.25 120.69 39. A(C 11,C 10,H 12) 121.08 0.005198 -1.15 119.93 40. A(C 3,C 10,H 12) 113.74 -0.000490 0.09 113.83 41. A(C 3,C 10,C 11) 125.17 -0.004708 1.07 126.24 42. A(H 13,C 11,H 14) 114.89 -0.002561 0.63 115.53 43. A(C 10,C 11,H 14) 122.84 0.000568 -0.15 122.69 44. A(C 10,C 11,H 13) 122.27 0.001993 -0.48 121.78 45. A(C 16,C 15,H 17) 121.08 0.005198 -1.15 119.93 46. A(C 0,C 15,H 17) 113.74 -0.000490 0.09 113.83 47. A(C 0,C 15,C 16) 125.17 -0.004708 1.07 126.24 48. A(H 18,C 16,H 19) 114.89 -0.002561 0.63 115.53 49. A(C 15,C 16,H 19) 122.84 0.000568 -0.15 122.69 50. A(C 15,C 16,H 18) 122.27 0.001993 -0.48 121.78 51. D(H 6,C 1,C 0,C 5) 180.00 0.000000 -0.00 180.00 52. D(C 2,C 1,C 0,C 15) 180.00 -0.000000 0.00 180.00 53. D(H 6,C 1,C 0,C 15) -0.00 -0.000000 0.00 0.00 54. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 0.00 55. D(H 7,C 2,C 1,H 6) 0.00 -0.000000 0.00 0.00 56. D(C 3,C 2,C 1,H 6) -180.00 0.000000 -0.00 -180.00 57. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 58. D(H 7,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 59. D(C 10,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 60. D(C 10,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 61. D(C 4,C 3,C 2,H 7) -180.00 -0.000000 0.00 -180.00 62. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 0.000000 -0.00 180.00 65. D(C 5,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 66. D(H 8,C 4,C 3,C 10) -0.00 0.000000 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000000 -0.00 -0.00 68. D(C 0,C 5,C 4,H 8) -180.00 0.000000 -0.00 -180.00 69. D(C 0,C 5,C 4,C 3) 0.00 0.000000 -0.00 -0.00 70. D(H 9,C 5,C 0,C 15) 0.00 0.000000 -0.00 -0.00 71. D(H 9,C 5,C 0,C 1) -180.00 0.000000 -0.00 -180.00 72. D(H 9,C 5,C 4,C 3) 180.00 0.000000 -0.00 180.00 73. D(C 4,C 5,C 0,C 15) -180.00 0.000000 -0.00 -180.00 74. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 0.00 0.00 75. D(H 12,C 10,C 3,C 4) -0.00 -0.000000 0.00 0.00 76. D(H 12,C 10,C 3,C 2) 180.00 0.000000 0.00 180.00 77. D(C 11,C 10,C 3,C 4) 180.00 -0.000000 0.00 180.00 78. D(C 11,C 10,C 3,C 2) -0.00 -0.000000 0.00 0.00 79. D(H 14,C 11,C 10,C 3) -0.00 0.000000 -0.00 -0.00 80. D(H 13,C 11,C 10,H 12) -0.00 -0.000000 0.00 -0.00 81. D(H 13,C 11,C 10,C 3) -180.00 0.000000 -0.00 -180.00 82. D(H 14,C 11,C 10,H 12) 180.00 0.000000 -0.00 180.00 83. D(H 17,C 15,C 0,C 5) -180.00 0.000000 -0.00 -180.00 84. D(H 17,C 15,C 0,C 1) 0.00 0.000000 -0.00 -0.00 85. D(C 16,C 15,C 0,C 5) 0.00 0.000000 -0.00 -0.00 86. D(C 16,C 15,C 0,C 1) -180.00 0.000000 -0.00 -180.00 87. D(H 19,C 16,C 15,H 17) -180.00 0.000000 -0.00 -180.00 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000000 0.00 0.00 89. D(H 18,C 16,C 15,H 17) -0.00 0.000000 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) 180.00 -0.000000 0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.432666 -0.046956 -0.000000 C 0.738967 1.195229 -0.000000 C -0.665198 1.243843 0.000000 C -1.432666 0.046956 0.000000 C -0.738967 -1.195229 -0.000000 C 0.665198 -1.243843 -0.000000 H 1.314582 2.131183 -0.000000 H -1.170639 2.218987 0.000000 H -1.314582 -2.131183 -0.000000 H 1.170639 -2.218987 -0.000000 C -2.931681 0.038891 0.000000 C -3.731880 1.118343 0.000000 H -3.370928 -0.970200 0.000000 H -4.824794 1.027236 0.000000 H -3.343117 2.143878 0.000000 C 2.931681 -0.038891 -0.000000 C 3.731880 -1.118343 0.000000 H 3.370928 0.970200 -0.000000 H 4.824794 -1.027236 0.000000 H 3.343116 -2.143878 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.707347 -0.088734 -0.000000 1 C 6.0000 0 12.011 1.396445 2.258656 -0.000000 2 C 6.0000 0 12.011 -1.257042 2.350523 0.000000 3 C 6.0000 0 12.011 -2.707347 0.088734 0.000000 4 C 6.0000 0 12.011 -1.396445 -2.258656 -0.000000 5 C 6.0000 0 12.011 1.257042 -2.350523 -0.000000 6 H 1.0000 0 1.008 2.484200 4.027353 -0.000000 7 H 1.0000 0 1.008 -2.212187 4.193278 0.000000 8 H 1.0000 0 1.008 -2.484200 -4.027353 -0.000000 9 H 1.0000 0 1.008 2.212187 -4.193278 -0.000000 10 C 6.0000 0 12.011 -5.540073 0.073493 0.000000 11 C 6.0000 0 12.011 -7.052230 2.113362 0.000000 12 H 1.0000 0 1.008 -6.370130 -1.833413 0.000000 13 H 1.0000 0 1.008 -9.117538 1.941195 0.000000 14 H 1.0000 0 1.008 -6.317575 4.051343 0.000000 15 C 6.0000 0 12.011 5.540073 -0.073493 -0.000000 16 C 6.0000 0 12.011 7.052230 -2.113362 0.000000 17 H 1.0000 0 1.008 6.370130 1.833413 -0.000000 18 H 1.0000 0 1.008 9.117538 -1.941195 0.000000 19 H 1.0000 0 1.008 6.317575 -4.051343 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422759 0.000 0.000 C 2 1 0 1.405006 121.164 0.000 C 3 2 1 1.421811 120.686 0.000 C 4 3 2 1.422759 118.150 0.000 C 5 4 3 1.405006 121.164 0.000 H 2 1 3 1.098791 119.227 180.000 H 3 2 1 1.098352 119.382 180.000 H 5 4 3 1.098791 119.227 180.000 H 6 5 4 1.098352 119.382 180.000 C 4 3 2 1.499036 122.977 180.000 C 11 4 3 1.343702 126.241 0.000 H 11 4 3 1.100547 113.831 180.000 H 12 11 4 1.096705 121.784 180.000 H 12 11 4 1.096749 122.690 0.000 C 1 2 3 1.499036 118.873 180.000 C 16 1 2 1.343702 126.241 180.000 H 16 1 2 1.100547 113.831 0.000 H 17 16 1 1.096705 121.784 180.000 H 17 16 1 1.096749 122.690 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688624 0.000 0.000 C 2 1 0 2.655077 121.164 0.000 C 3 2 1 2.686834 120.686 0.000 C 4 3 2 2.688624 118.150 0.000 C 5 4 3 2.655077 121.164 0.000 H 2 1 3 2.076415 119.227 180.000 H 3 2 1 2.075584 119.382 180.000 H 5 4 3 2.076415 119.227 180.000 H 6 5 4 2.075584 119.382 180.000 C 4 3 2 2.832767 122.977 180.000 C 11 4 3 2.539229 126.241 0.000 H 11 4 3 2.079732 113.831 180.000 H 12 11 4 2.072472 121.784 180.000 H 12 11 4 2.072556 122.690 0.000 C 1 2 3 2.832768 118.873 180.000 C 16 1 2 2.539229 126.241 180.000 H 16 1 2 2.079732 113.831 0.000 H 17 16 1 2.072472 121.784 180.000 H 17 16 1 2.072556 122.690 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.820e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22544 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22544 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.08 (67.70%) Average number of basis functions per batch ... 44.26 (73.77%) Average number of large shells per batch ... 20.59 (76.02%) Average number of large basis fcns per batch ... 34.42 (77.75%) Maximum spatial batch extension ... 18.96, 20.49, 25.60 au Average spatial batch extension ... 3.23, 3.92, 5.22 au Time for grid setup = 0.592 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0491684267 0.000000000000 0.00356580 0.00025175 0.0072442 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04932033 -0.0001519048 0.000373 0.000373 0.008544 0.000603 *** Restarting incremental Fock matrix formation *** 2 -382.04970457 -0.0003842338 0.000337 0.004539 0.004862 0.000248 3 -382.04968972 0.0000148497 0.001238 0.004660 0.006407 0.000235 4 -382.04969512 -0.0000054069 0.001255 0.016262 0.012123 0.000613 5 -382.04957141 0.0001237152 0.003971 0.013222 0.011953 0.000512 6 -382.04970333 -0.0001319190 0.000560 0.004111 0.006747 0.000357 7 -382.04966298 0.0000403487 0.001300 0.004676 0.006115 0.000318 8 -382.04970124 -0.0000382636 0.000497 0.005838 0.008019 0.000417 9 -382.04963712 0.0000641230 0.002261 0.004953 0.006746 0.000350 10 -382.04970380 -0.0000666781 0.000574 0.005155 0.008901 0.000299 11 -382.04968088 0.0000229206 0.001717 0.004018 0.006374 0.000219 12 -382.04970750 -0.0000266239 0.000095 0.000867 0.000826 0.000046 13 -382.04970676 0.0000007356 0.000285 0.000670 0.000596 0.000034 14 -382.04970762 -0.0000008517 0.000012 0.000096 0.000083 0.000006 15 -382.04970761 0.0000000069 0.000025 0.000098 0.000077 0.000004 16 -382.04970762 -0.0000000084 0.000007 0.000107 0.000108 0.000005 17 -382.04970761 0.0000000061 0.000021 0.000088 0.000080 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87150 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87150 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Average number of shells per batch ... 24.86 (62.15%) Average number of basis functions per batch ... 40.84 (68.07%) Average number of large shells per batch ... 18.31 (73.67%) Average number of large basis fcns per batch ... 30.92 (75.71%) Maximum spatial batch extension ... 19.11, 20.21, 23.08 au Average spatial batch extension ... 2.27, 2.43, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000966577 Integrated number of electrons ... 70.000111622 Previous integrated no of electrons ... 69.996874345 Total Energy : -382.05067420 Eh -10396.12737 eV Last Energy change ... -7.0204e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3520e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 38 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050674195 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001314615 0.000193493 -0.000000000 2 C : 0.003562516 0.000940340 -0.000000001 3 C : -0.002741523 0.000782299 0.000000002 4 C : 0.001314611 -0.000193488 0.000000001 5 C : -0.003562515 -0.000940340 -0.000000001 6 C : 0.002741522 -0.000782297 0.000000000 7 H : -0.000204384 0.000159001 0.000000000 8 H : -0.000074139 0.000579512 0.000000000 9 H : 0.000204382 -0.000159004 -0.000000000 10 H : 0.000074140 -0.000579512 -0.000000000 11 C : -0.002275215 0.000023443 -0.000000000 12 C : 0.001698007 -0.001187168 0.000000000 13 H : 0.001733075 -0.000839560 -0.000000000 14 H : -0.000160057 0.001165108 -0.000000000 15 H : -0.000574969 0.000729500 0.000000000 16 C : 0.002275222 -0.000023440 -0.000000006 17 C : -0.001698010 0.001187164 0.000000005 18 H : -0.001733070 0.000839557 -0.000000000 19 H : 0.000160059 -0.001165115 -0.000000000 20 H : 0.000574961 -0.000729498 0.000000001 Norm of the cartesian gradient ... 0.008865860 RMS gradient ... 0.001144578 MAX gradient ... 0.003562516 ------- TIMINGS ------- Total SCF gradient time ... 12.825 sec One electron gradient .... 0.170 sec ( 1.3%) Prescreening matrices .... 0.037 sec ( 0.3%) Two electron gradient .... 8.864 sec ( 69.1%) XC gradient .... 2.903 sec ( 22.6%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050674195 Eh Current gradient norm .... 0.008865860 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999670840 Lowest eigenvalues of augmented Hessian: -0.000166968 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.025664080 The final length of the internal step .... 0.025664080 Converting the step to cartesian space: Initial RMS(Int)= 0.0027052316 Transforming coordinates: Iter 0: RMS(Cart)= 0.0073802788 RMS(Int)= 2.4781231491 Iter 1: RMS(Cart)= 0.0000253299 RMS(Int)= 0.0000157386 Iter 2: RMS(Cart)= 0.0000001577 RMS(Int)= 0.0000000848 Iter 3: RMS(Cart)= 0.0000000015 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00104356 0.00000500 NO RMS gradient 0.00075429 0.00010000 NO MAX gradient 0.00261504 0.00030000 NO RMS step 0.00270523 0.00200000 NO MAX step 0.01045756 0.00400000 NO .................................................... Max(Bonds) 0.0021 Max(Angles) 0.60 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4228 0.000392 0.0006 1.4233 2. B(C 2,C 1) 1.4050 0.002216 -0.0021 1.4029 3. B(C 3,C 2) 1.4218 0.000835 -0.0000 1.4218 4. B(C 4,C 3) 1.4228 0.000392 0.0006 1.4233 5. B(C 5,C 0) 1.4218 0.000835 -0.0000 1.4218 6. B(C 5,C 4) 1.4050 0.002216 -0.0021 1.4029 7. B(H 6,C 1) 1.0988 0.000028 -0.0000 1.0988 8. B(H 7,C 2) 1.0984 0.000549 -0.0007 1.0976 9. B(H 8,C 4) 1.0988 0.000028 -0.0000 1.0988 10. B(H 9,C 5) 1.0984 0.000549 -0.0007 1.0976 11. B(C 10,C 3) 1.4990 -0.000423 -0.0015 1.4976 12. B(C 11,C 10) 1.3437 0.000000 0.0006 1.3443 13. B(H 12,C 10) 1.1005 0.000076 -0.0000 1.1005 14. B(H 13,C 11) 1.0967 0.000062 -0.0001 1.0966 15. B(H 14,C 11) 1.0967 0.000481 -0.0007 1.0961 16. B(C 15,C 0) 1.4990 -0.000423 -0.0015 1.4976 17. B(C 16,C 15) 1.3437 0.000000 0.0006 1.3443 18. B(H 17,C 15) 1.1005 0.000076 -0.0000 1.1005 19. B(H 18,C 16) 1.0967 0.000062 -0.0001 1.0966 20. B(H 19,C 16) 1.0967 0.000481 -0.0007 1.0961 21. A(C 5,C 0,C 15) 122.98 -0.000561 0.19 123.17 22. A(C 1,C 0,C 15) 118.87 -0.000988 0.13 119.00 23. A(C 1,C 0,C 5) 118.15 0.001549 -0.33 117.82 24. A(C 2,C 1,H 6) 119.61 0.000170 -0.04 119.57 25. A(C 0,C 1,C 2) 121.16 -0.000870 0.19 121.35 26. A(C 0,C 1,H 6) 119.23 0.000700 -0.15 119.07 27. A(C 3,C 2,H 7) 119.93 0.000550 -0.10 119.83 28. A(C 1,C 2,H 7) 119.38 0.000129 -0.03 119.35 29. A(C 1,C 2,C 3) 120.69 -0.000679 0.14 120.82 30. A(C 2,C 3,C 4) 118.15 0.001549 -0.33 117.82 31. A(C 4,C 3,C 10) 118.87 -0.000988 0.13 119.00 32. A(C 2,C 3,C 10) 122.98 -0.000561 0.19 123.17 33. A(C 5,C 4,H 8) 119.61 0.000170 -0.04 119.57 34. A(C 3,C 4,H 8) 119.23 0.000700 -0.15 119.07 35. A(C 3,C 4,C 5) 121.16 -0.000870 0.19 121.35 36. A(C 4,C 5,H 9) 119.38 0.000129 -0.03 119.35 37. A(C 0,C 5,H 9) 119.93 0.000550 -0.10 119.83 38. A(C 0,C 5,C 4) 120.69 -0.000679 0.14 120.82 39. A(C 11,C 10,H 12) 119.93 0.002615 -0.60 119.33 40. A(C 3,C 10,H 12) 113.83 -0.001383 0.27 114.10 41. A(C 3,C 10,C 11) 126.24 -0.001232 0.33 126.57 42. A(H 13,C 11,H 14) 115.53 -0.001363 0.35 115.87 43. A(C 10,C 11,H 14) 122.69 0.000286 -0.08 122.61 44. A(C 10,C 11,H 13) 121.78 0.001078 -0.26 121.52 45. A(C 16,C 15,H 17) 119.93 0.002615 -0.60 119.33 46. A(C 0,C 15,H 17) 113.83 -0.001383 0.27 114.10 47. A(C 0,C 15,C 16) 126.24 -0.001232 0.33 126.57 48. A(H 18,C 16,H 19) 115.53 -0.001363 0.35 115.87 49. A(C 15,C 16,H 19) 122.69 0.000285 -0.08 122.61 50. A(C 15,C 16,H 18) 121.78 0.001078 -0.26 121.52 51. D(H 6,C 1,C 0,C 5) 180.00 -0.000000 0.00 180.00 52. D(C 2,C 1,C 0,C 15) -180.00 0.000000 -0.00 -180.00 53. D(H 6,C 1,C 0,C 15) 0.00 0.000000 -0.00 -0.00 54. D(C 2,C 1,C 0,C 5) 0.00 0.000000 -0.00 -0.00 55. D(H 7,C 2,C 1,H 6) 0.00 0.000000 -0.00 -0.00 56. D(C 3,C 2,C 1,H 6) 180.00 0.000000 -0.00 180.00 57. D(C 3,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 58. D(H 7,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 59. D(C 10,C 3,C 2,H 7) 0.00 0.000000 -0.00 -0.00 60. D(C 10,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 61. D(C 4,C 3,C 2,H 7) -180.00 0.000000 -0.00 -180.00 62. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 0.000000 -0.00 180.00 65. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 66. D(H 8,C 4,C 3,C 10) -0.00 0.000000 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000000 0.00 0.00 68. D(C 0,C 5,C 4,H 8) 180.00 -0.000000 0.00 180.00 69. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 0.00 70. D(H 9,C 5,C 0,C 15) -0.00 -0.000000 0.00 0.00 71. D(H 9,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 72. D(H 9,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 73. D(C 4,C 5,C 0,C 15) 180.00 -0.000000 0.00 180.00 74. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 -0.00 75. D(H 12,C 10,C 3,C 4) 0.00 -0.000000 0.00 0.00 76. D(H 12,C 10,C 3,C 2) -180.00 -0.000000 0.00 -180.00 77. D(C 11,C 10,C 3,C 4) -180.00 -0.000000 0.00 -180.00 78. D(C 11,C 10,C 3,C 2) 0.00 -0.000000 0.00 0.00 79. D(H 14,C 11,C 10,C 3) -0.00 -0.000000 0.00 0.00 80. D(H 13,C 11,C 10,H 12) -0.00 -0.000000 0.00 0.00 81. D(H 13,C 11,C 10,C 3) 180.00 0.000000 -0.00 180.00 82. D(H 14,C 11,C 10,H 12) 180.00 -0.000000 0.00 180.00 83. D(H 17,C 15,C 0,C 5) 180.00 -0.000000 0.00 180.00 84. D(H 17,C 15,C 0,C 1) -0.00 -0.000000 0.00 0.00 85. D(C 16,C 15,C 0,C 5) -0.00 -0.000000 0.00 0.00 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000000 0.00 180.00 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000000 0.00 180.00 88. D(H 19,C 16,C 15,C 0) 0.00 0.000000 -0.00 -0.00 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000000 0.00 0.00 90. D(H 18,C 16,C 15,C 0) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435136 -0.049737 0.000000 C 0.739481 1.192004 0.000000 C -0.662508 1.243282 0.000000 C -1.435136 0.049737 0.000000 C -0.739481 -1.192004 0.000000 C 0.662508 -1.243283 0.000000 H 1.316317 2.127194 0.000000 H -1.165126 2.219082 -0.000000 H -1.316317 -2.127194 0.000000 H 1.165126 -2.219082 0.000000 C -2.932685 0.043061 -0.000000 C -3.738368 1.119116 -0.000000 H -3.377633 -0.963477 0.000000 H -4.830234 1.017788 -0.000000 H -3.353267 2.145323 -0.000000 C 2.932685 -0.043061 0.000000 C 3.738368 -1.119116 -0.000000 H 3.377632 0.963477 0.000000 H 4.830234 -1.017787 -0.000000 H 3.353267 -2.145323 -0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712014 -0.093990 0.000000 1 C 6.0000 0 12.011 1.397416 2.252561 0.000000 2 C 6.0000 0 12.011 -1.251958 2.349463 0.000000 3 C 6.0000 0 12.011 -2.712015 0.093990 0.000000 4 C 6.0000 0 12.011 -1.397416 -2.252561 0.000000 5 C 6.0000 0 12.011 1.251958 -2.349464 0.000000 6 H 1.0000 0 1.008 2.487479 4.019813 0.000000 7 H 1.0000 0 1.008 -2.201769 4.193457 -0.000000 8 H 1.0000 0 1.008 -2.487480 -4.019814 0.000000 9 H 1.0000 0 1.008 2.201768 -4.193457 0.000000 10 C 6.0000 0 12.011 -5.541972 0.081374 -0.000000 11 C 6.0000 0 12.011 -7.064492 2.114822 -0.000000 12 H 1.0000 0 1.008 -6.382800 -1.820708 0.000000 13 H 1.0000 0 1.008 -9.127819 1.923340 -0.000000 14 H 1.0000 0 1.008 -6.336756 4.054072 -0.000000 15 C 6.0000 0 12.011 5.541972 -0.081374 0.000000 16 C 6.0000 0 12.011 7.064492 -2.114822 -0.000000 17 H 1.0000 0 1.008 6.382800 1.820708 0.000001 18 H 1.0000 0 1.008 9.127819 -1.923339 -0.000001 19 H 1.0000 0 1.008 6.336757 -4.054072 -0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.423326 0.000 0.000 C 2 1 0 1.402926 121.353 0.000 C 3 2 1 1.421797 120.822 0.000 C 4 3 2 1.423326 117.825 0.000 C 5 4 3 1.402926 121.353 0.000 H 2 1 3 1.098781 119.074 180.000 H 3 2 1 1.097638 119.347 180.000 H 5 4 3 1.098781 119.074 180.000 H 6 5 4 1.097638 119.347 180.000 C 4 3 2 1.497564 123.172 180.000 C 11 4 3 1.344253 126.568 0.000 H 11 4 3 1.100499 114.104 180.000 H 12 11 4 1.096557 121.522 180.000 H 12 11 4 1.096086 122.607 0.000 C 1 2 3 1.497564 119.003 180.000 C 16 1 2 1.344253 126.568 180.000 H 16 1 2 1.100499 114.104 0.000 H 17 16 1 1.096557 121.522 180.000 H 17 16 1 1.096086 122.607 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.689697 0.000 0.000 C 2 1 0 2.651146 121.353 0.000 C 3 2 1 2.686806 120.822 0.000 C 4 3 2 2.689697 117.825 0.000 C 5 4 3 2.651146 121.353 0.000 H 2 1 3 2.076396 119.074 180.000 H 3 2 1 2.074235 119.347 180.000 H 5 4 3 2.076396 119.074 180.000 H 6 5 4 2.074235 119.347 180.000 C 4 3 2 2.829986 123.172 180.000 C 11 4 3 2.540271 126.568 0.000 H 11 4 3 2.079642 114.104 180.000 H 12 11 4 2.072193 121.522 180.000 H 12 11 4 2.071302 122.607 0.000 C 1 2 3 2.829986 119.003 180.000 C 16 1 2 2.540271 126.568 180.000 H 16 1 2 2.079642 114.104 0.000 H 17 16 1 2.072193 121.522 180.000 H 17 16 1 2.071302 122.607 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.818e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.05 (67.62%) Average number of basis functions per batch ... 44.21 (73.68%) Average number of large shells per batch ... 20.56 (76.00%) Average number of large basis fcns per batch ... 34.34 (77.68%) Maximum spatial batch extension ... 18.98, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.94, 5.25 au Time for grid setup = 0.592 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04978399 -382.0497839938 0.000936 0.000936 0.003482 0.000194 *** Restarting incremental Fock matrix formation *** 1 -382.04981366 -0.0000296639 0.000089 0.001781 0.002154 0.000098 2 -382.04980970 0.0000039539 0.000688 0.001569 0.002613 0.000095 3 -382.04981312 -0.0000034112 0.000274 0.002936 0.003450 0.000187 4 -382.04979733 0.0000157823 0.000992 0.002589 0.003407 0.000168 5 -382.04981309 -0.0000157584 0.000192 0.003138 0.004168 0.000198 6 -382.04980318 0.0000099104 0.000640 0.002833 0.003967 0.000159 7 -382.04981374 -0.0000105583 0.000136 0.001028 0.001052 0.000071 8 -382.04981208 0.0000016603 0.000399 0.000712 0.000868 0.000053 9 -382.04981388 -0.0000018018 0.000075 0.000802 0.001541 0.000050 10 -382.04981316 0.0000007216 0.000162 0.000592 0.001138 0.000038 11 -382.04981397 -0.0000008080 0.000019 0.000178 0.000182 0.000010 12 -382.04981394 0.0000000286 0.000050 0.000121 0.000138 0.000008 13 -382.04981397 -0.0000000332 0.000010 0.000147 0.000143 0.000007 14 -382.04981396 0.0000000137 0.000026 0.000109 0.000111 0.000006 15 -382.04981397 -0.0000000146 0.000005 0.000044 0.000046 0.000003 16 -382.04981397 0.0000000029 0.000014 0.000032 0.000034 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87144 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.13%) Average number of basis functions per batch ... 40.84 (68.06%) Average number of large shells per batch ... 18.33 (73.74%) Average number of large basis fcns per batch ... 30.95 (75.78%) Maximum spatial batch extension ... 17.33, 20.21, 23.16 au Average spatial batch extension ... 2.28, 2.45, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000970658 Integrated number of electrons ... 70.000133200 Previous integrated no of electrons ... 69.996864935 Total Energy : -382.05078463 Eh -10396.13038 eV Last Energy change ... -3.1895e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1866e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 37 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050784631 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000551956 -0.000275101 0.000000012 2 C : 0.000716790 0.000638574 0.000000014 3 C : -0.000491319 0.000547663 -0.000000021 4 C : -0.000551955 0.000275081 -0.000000013 5 C : -0.000716795 -0.000638577 0.000000021 6 C : 0.000491323 -0.000547667 0.000000000 7 H : -0.000104298 0.000028498 -0.000000004 8 H : 0.000170146 -0.000043653 -0.000000008 9 H : 0.000104299 -0.000028497 0.000000002 10 H : -0.000170147 0.000043654 0.000000003 11 C : -0.000324901 0.000048063 0.000000057 12 C : 0.000351507 -0.000402288 -0.000000059 13 H : 0.000811402 -0.000310454 0.000000008 14 H : -0.000089739 0.000596971 -0.000000003 15 H : -0.000327381 0.000025993 -0.000000010 16 C : 0.000324872 -0.000048083 0.000000166 17 C : -0.000351483 0.000402305 -0.000000153 18 H : -0.000811420 0.000310464 0.000000026 19 H : 0.000089735 -0.000596941 -0.000000001 20 H : 0.000327411 -0.000026001 -0.000000033 Norm of the cartesian gradient ... 0.002648048 RMS gradient ... 0.000341862 MAX gradient ... 0.000811420 ------- TIMINGS ------- Total SCF gradient time ... 12.868 sec One electron gradient .... 0.172 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.777 sec ( 68.2%) XC gradient .... 2.967 sec ( 23.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050784631 Eh Current gradient norm .... 0.002648048 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999917703 Lowest eigenvalues of augmented Hessian: -0.000033931 0.009046753 0.009046753 0.020347524 0.021258373 Length of the computed step .... 0.012830221 The final length of the internal step .... 0.012830221 Converting the step to cartesian space: Initial RMS(Int)= 0.0013524240 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027066325 RMS(Int)= 2.7307555614 Iter 1: RMS(Cart)= 0.0000053738 RMS(Int)= 0.0000043413 Iter 2: RMS(Cart)= 0.0000000259 RMS(Int)= 0.0000000144 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00011044 0.00000500 NO RMS gradient 0.00030897 0.00010000 NO MAX gradient 0.00092573 0.00030000 NO RMS step 0.00135242 0.00200000 YES MAX step 0.00504974 0.00400000 NO .................................................... Max(Bonds) 0.0008 Max(Angles) 0.29 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4233 0.000578 -0.0004 1.4230 2. B(C 2,C 1) 1.4029 0.000532 -0.0008 1.4022 3. B(C 3,C 2) 1.4218 0.000503 -0.0003 1.4215 4. B(C 4,C 3) 1.4233 0.000578 -0.0004 1.4230 5. B(C 5,C 0) 1.4218 0.000503 -0.0003 1.4215 6. B(C 5,C 4) 1.4029 0.000532 -0.0008 1.4022 7. B(H 6,C 1) 1.0988 -0.000031 0.0001 1.0988 8. B(H 7,C 2) 1.0976 -0.000117 0.0002 1.0978 9. B(H 8,C 4) 1.0988 -0.000031 0.0001 1.0988 10. B(H 9,C 5) 1.0976 -0.000117 0.0002 1.0978 11. B(C 10,C 3) 1.4976 -0.000423 0.0002 1.4978 12. B(C 11,C 10) 1.3443 0.000221 0.0000 1.3443 13. B(H 12,C 10) 1.1005 -0.000046 0.0001 1.1006 14. B(H 13,C 11) 1.0966 0.000033 -0.0001 1.0965 15. B(H 14,C 11) 1.0961 -0.000088 0.0001 1.0962 16. B(C 15,C 0) 1.4976 -0.000423 0.0002 1.4978 17. B(C 16,C 15) 1.3443 0.000221 0.0000 1.3443 18. B(H 17,C 15) 1.1005 -0.000046 0.0001 1.1006 19. B(H 18,C 16) 1.0966 0.000033 -0.0001 1.0965 20. B(H 19,C 16) 1.0961 -0.000088 0.0001 1.0962 21. A(C 5,C 0,C 15) 123.17 0.000411 -0.03 123.14 22. A(C 1,C 0,C 15) 119.00 -0.000651 0.13 119.14 23. A(C 1,C 0,C 5) 117.82 0.000240 -0.10 117.73 24. A(C 2,C 1,H 6) 119.57 -0.000062 0.01 119.58 25. A(C 0,C 1,C 2) 121.35 -0.000088 0.05 121.40 26. A(C 0,C 1,H 6) 119.07 0.000150 -0.06 119.02 27. A(C 3,C 2,H 7) 119.83 0.000214 -0.06 119.77 28. A(C 1,C 2,H 7) 119.35 -0.000062 0.01 119.35 29. A(C 1,C 2,C 3) 120.82 -0.000152 0.05 120.87 30. A(C 2,C 3,C 4) 117.82 0.000240 -0.10 117.73 31. A(C 4,C 3,C 10) 119.00 -0.000651 0.13 119.14 32. A(C 2,C 3,C 10) 123.17 0.000411 -0.03 123.14 33. A(C 5,C 4,H 8) 119.57 -0.000062 0.01 119.58 34. A(C 3,C 4,H 8) 119.07 0.000150 -0.06 119.02 35. A(C 3,C 4,C 5) 121.35 -0.000088 0.05 121.40 36. A(C 4,C 5,H 9) 119.35 -0.000062 0.01 119.35 37. A(C 0,C 5,H 9) 119.83 0.000214 -0.06 119.77 38. A(C 0,C 5,C 4) 120.82 -0.000152 0.05 120.87 39. A(C 11,C 10,H 12) 119.33 0.000875 -0.29 119.04 40. A(C 3,C 10,H 12) 114.10 -0.000926 0.24 114.34 41. A(C 3,C 10,C 11) 126.57 0.000050 0.05 126.62 42. A(H 13,C 11,H 14) 115.87 -0.000636 0.21 116.08 43. A(C 10,C 11,H 14) 122.61 0.000016 -0.02 122.58 44. A(C 10,C 11,H 13) 121.52 0.000620 -0.18 121.34 45. A(C 16,C 15,H 17) 119.33 0.000875 -0.29 119.04 46. A(C 0,C 15,H 17) 114.10 -0.000926 0.24 114.34 47. A(C 0,C 15,C 16) 126.57 0.000050 0.05 126.62 48. A(H 18,C 16,H 19) 115.87 -0.000636 0.21 116.08 49. A(C 15,C 16,H 19) 122.61 0.000016 -0.02 122.58 50. A(C 15,C 16,H 18) 121.52 0.000620 -0.18 121.34 51. D(H 6,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 52. D(C 2,C 1,C 0,C 15) 180.00 -0.000000 0.00 180.00 53. D(H 6,C 1,C 0,C 15) -0.00 -0.000000 0.00 0.00 54. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 0.00 55. D(H 7,C 2,C 1,H 6) -0.00 -0.000000 0.00 0.00 56. D(C 3,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 57. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 58. D(H 7,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 59. D(C 10,C 3,C 2,H 7) -0.00 0.000000 -0.00 -0.00 60. D(C 10,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 61. D(C 4,C 3,C 2,H 7) 180.00 -0.000000 0.00 180.00 62. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 63. D(H 8,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 64. D(C 5,C 4,C 3,C 10) 180.00 -0.000000 0.00 180.00 65. D(C 5,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 66. D(H 8,C 4,C 3,C 10) -0.00 -0.000000 0.00 0.00 67. D(H 9,C 5,C 4,H 8) 0.00 -0.000000 0.00 0.00 68. D(C 0,C 5,C 4,H 8) -180.00 0.000000 -0.00 -180.00 69. D(C 0,C 5,C 4,C 3) 0.00 0.000000 -0.00 -0.00 70. D(H 9,C 5,C 0,C 15) 0.00 0.000000 -0.00 -0.00 71. D(H 9,C 5,C 0,C 1) -180.00 0.000000 0.00 -180.00 72. D(H 9,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 73. D(C 4,C 5,C 0,C 15) -180.00 0.000000 -0.00 -180.00 74. D(C 4,C 5,C 0,C 1) -0.00 -0.000000 0.00 0.00 75. D(H 12,C 10,C 3,C 4) 0.00 0.000000 -0.00 -0.00 76. D(H 12,C 10,C 3,C 2) -180.00 0.000000 -0.00 -180.00 77. D(C 11,C 10,C 3,C 4) -180.00 0.000000 -0.00 -180.00 78. D(C 11,C 10,C 3,C 2) 0.00 0.000000 -0.00 -0.00 79. D(H 14,C 11,C 10,C 3) 0.00 -0.000000 0.00 0.00 80. D(H 13,C 11,C 10,H 12) 0.00 0.000000 -0.00 -0.00 81. D(H 13,C 11,C 10,C 3) 180.00 -0.000000 0.00 180.00 82. D(H 14,C 11,C 10,H 12) -180.00 0.000000 -0.00 -180.00 83. D(H 17,C 15,C 0,C 5) -180.00 0.000000 -0.00 -180.00 84. D(H 17,C 15,C 0,C 1) 0.00 0.000000 -0.00 -0.00 85. D(C 16,C 15,C 0,C 5) 0.00 0.000000 -0.00 -0.00 86. D(C 16,C 15,C 0,C 1) -180.00 0.000000 -0.00 -180.00 87. D(H 19,C 16,C 15,H 17) -180.00 0.000000 -0.00 -180.00 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000000 0.00 0.00 89. D(H 18,C 16,C 15,H 17) 0.00 0.000000 -0.00 -0.00 90. D(H 18,C 16,C 15,C 0) 180.00 -0.000000 0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435643 -0.049034 -0.000009 C 0.738490 1.191457 -0.000007 C -0.662758 1.242002 -0.000005 C -1.435643 0.049035 -0.000006 C -0.738489 -1.191456 -0.000009 C 0.662759 -1.242001 -0.000010 H 1.315009 2.126913 -0.000006 H -1.166067 2.217652 -0.000001 H -1.315009 -2.126912 -0.000010 H 1.166067 -2.217651 -0.000011 C -2.933421 0.043792 -0.000002 C -3.739052 1.119909 0.000012 H -3.383552 -0.960565 -0.000010 H -4.830498 1.015187 0.000014 H -3.353409 2.146041 0.000021 C 2.933422 -0.043792 -0.000006 C 3.739051 -1.119910 0.000015 H 3.383554 0.960564 -0.000020 H 4.830498 -1.015189 0.000017 H 3.353406 -2.146041 0.000032 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712972 -0.092661 -0.000017 1 C 6.0000 0 12.011 1.395543 2.251527 -0.000014 2 C 6.0000 0 12.011 -1.252432 2.347045 -0.000009 3 C 6.0000 0 12.011 -2.712971 0.092663 -0.000011 4 C 6.0000 0 12.011 -1.395542 -2.251526 -0.000018 5 C 6.0000 0 12.011 1.252433 -2.347043 -0.000018 6 H 1.0000 0 1.008 2.485007 4.019284 -0.000011 7 H 1.0000 0 1.008 -2.203547 4.190756 -0.000003 8 H 1.0000 0 1.008 -2.485006 -4.019282 -0.000019 9 H 1.0000 0 1.008 2.203547 -4.190754 -0.000020 10 C 6.0000 0 12.011 -5.543363 0.082754 -0.000003 11 C 6.0000 0 12.011 -7.065784 2.116322 0.000022 12 H 1.0000 0 1.008 -6.393987 -1.815204 -0.000018 13 H 1.0000 0 1.008 -9.128319 1.918425 0.000027 14 H 1.0000 0 1.008 -6.337024 4.055429 0.000040 15 C 6.0000 0 12.011 5.543364 -0.082754 -0.000012 16 C 6.0000 0 12.011 7.065782 -2.116324 0.000028 17 H 1.0000 0 1.008 6.393990 1.815203 -0.000038 18 H 1.0000 0 1.008 9.128318 -1.918430 0.000032 19 H 1.0000 0 1.008 6.337019 -4.055430 0.000060 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422969 0.000 0.000 C 2 1 0 1.402159 121.402 0.000 C 3 2 1 1.421450 120.872 0.000 C 4 3 2 1.422969 117.726 0.000 C 5 4 3 1.402159 121.402 0.000 H 2 1 3 1.098842 119.019 180.000 H 3 2 1 1.097821 119.354 180.000 H 5 4 3 1.098842 119.019 180.000 H 6 5 4 1.097821 119.354 180.000 C 4 3 2 1.497788 123.138 180.000 C 11 4 3 1.344273 126.620 0.000 H 11 4 3 1.100613 114.341 180.000 H 12 11 4 1.096459 121.340 180.000 H 12 11 4 1.096205 122.582 0.000 C 1 2 3 1.497788 119.135 180.000 C 16 1 2 1.344273 126.620 179.999 H 16 1 2 1.100613 114.341 0.000 H 17 16 1 1.096459 121.340 180.000 H 17 16 1 1.096205 122.582 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.689022 0.000 0.000 C 2 1 0 2.649697 121.402 0.000 C 3 2 1 2.686152 120.872 0.000 C 4 3 2 2.689022 117.726 0.000 C 5 4 3 2.649697 121.402 0.000 H 2 1 3 2.076510 119.019 180.000 H 3 2 1 2.074582 119.354 180.000 H 5 4 3 2.076510 119.019 180.000 H 6 5 4 2.074582 119.354 180.000 C 4 3 2 2.830409 123.138 180.000 C 11 4 3 2.540307 126.620 0.000 H 11 4 3 2.079857 114.341 180.000 H 12 11 4 2.072007 121.340 180.000 H 12 11 4 2.071528 122.582 0.000 C 1 2 3 2.830409 119.135 180.000 C 16 1 2 2.540307 126.620 179.999 H 16 1 2 2.079857 114.341 0.000 H 17 16 1 2.072007 121.340 180.000 H 17 16 1 2.071528 122.582 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.17 (73.62%) Average number of large shells per batch ... 20.61 (76.24%) Average number of large basis fcns per batch ... 34.43 (77.95%) Maximum spatial batch extension ... 18.97, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.94, 5.23 au Time for grid setup = 0.602 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983098 -382.0498309844 0.000267 0.000267 0.001155 0.000066 *** Restarting incremental Fock matrix formation *** 1 -382.04983432 -0.0000033341 0.000023 0.000232 0.000316 0.000017 2 -382.04983422 0.0000000965 0.000108 0.000371 0.000635 0.000024 3 -382.04983420 0.0000000262 0.000085 0.000256 0.000555 0.000031 4 -382.04983397 0.0000002252 0.000134 0.000519 0.000830 0.000035 5 -382.04983411 -0.0000001365 0.000109 0.000736 0.000845 0.000047 6 -382.04983372 0.0000003911 0.000160 0.000457 0.000761 0.000039 7 -382.04983410 -0.0000003810 0.000135 0.000624 0.000590 0.000043 8 -382.04983381 0.0000002871 0.000155 0.000392 0.000465 0.000029 9 -382.04983430 -0.0000004941 0.000043 0.000263 0.000348 0.000022 10 -382.04983422 0.0000000819 0.000066 0.000160 0.000212 0.000015 11 -382.04983434 -0.0000001202 0.000020 0.000209 0.000196 0.000011 12 -382.04983432 0.0000000260 0.000037 0.000170 0.000177 0.000009 13 -382.04983435 -0.0000000294 0.000012 0.000159 0.000108 0.000008 14 -382.04983433 0.0000000163 0.000035 0.000113 0.000076 0.000006 15 -382.04983435 -0.0000000191 0.000003 0.000051 0.000083 0.000003 16 -382.04983435 0.0000000017 0.000009 0.000041 0.000065 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87142 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87142 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.12%) Average number of basis functions per batch ... 40.83 (68.05%) Average number of large shells per batch ... 18.32 (73.71%) Average number of large basis fcns per batch ... 30.94 (75.77%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.28, 2.45, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000969018 Integrated number of electrons ... 70.000131713 Previous integrated no of electrons ... 69.996859112 Total Energy : -382.05080337 Eh -10396.13089 eV Last Energy change ... -1.7917e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7571e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 35 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050803367 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000391492 -0.000239001 -0.000000670 2 C : -0.000311929 0.000086465 -0.000000732 3 C : 0.000337794 -0.000089558 0.000001095 4 C : -0.000391494 0.000239116 0.000000029 5 C : 0.000311975 -0.000086442 -0.000001043 6 C : -0.000337833 0.000089594 -0.000000078 7 H : -0.000010835 0.000005464 0.000000200 8 H : 0.000017292 0.000035142 0.000000366 9 H : 0.000010837 -0.000005464 -0.000000067 10 H : -0.000017279 -0.000035151 -0.000000094 11 C : -0.000039703 0.000202235 -0.000005168 12 C : -0.000119701 -0.000361761 0.000005406 13 H : 0.000179394 -0.000102015 -0.000000871 14 H : -0.000006622 0.000194906 0.000000267 15 H : -0.000011896 0.000041373 0.000001031 16 C : 0.000039876 -0.000202102 -0.000008629 17 C : 0.000119562 0.000361661 0.000008460 18 H : -0.000179280 0.000101945 -0.000001527 19 H : 0.000006640 -0.000195089 0.000000154 20 H : 0.000011712 -0.000041320 0.000001873 Norm of the cartesian gradient ... 0.001190978 RMS gradient ... 0.000153755 MAX gradient ... 0.000391494 ------- TIMINGS ------- Total SCF gradient time ... 12.853 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.692 sec ( 67.6%) XC gradient .... 3.038 sec ( 23.6%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050803367 Eh Current gradient norm .... 0.001190978 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999988337 Lowest eigenvalues of augmented Hessian: -0.000004137 0.009046656 0.009046765 0.020347441 0.021258372 Length of the computed step .... 0.004829676 The final length of the internal step .... 0.004829676 Converting the step to cartesian space: Initial RMS(Int)= 0.0005090926 Transforming coordinates: Iter 0: RMS(Cart)= 0.0016447409 RMS(Int)= 2.8868161342 Iter 1: RMS(Cart)= 0.0000013391 RMS(Int)= 0.0000008612 Iter 2: RMS(Cart)= 0.0000000019 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00001874 0.00000500 NO RMS gradient 0.00011260 0.00010000 NO MAX gradient 0.00037735 0.00030000 NO RMS step 0.00050909 0.00200000 YES MAX step 0.00156377 0.00400000 YES .................................................... Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 0.06 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4230 0.000201 -0.0002 1.4227 2. B(C 2,C 1) 1.4022 -0.000143 0.0000 1.4022 3. B(C 3,C 2) 1.4215 0.000036 -0.0001 1.4214 4. B(C 4,C 3) 1.4230 0.000201 -0.0002 1.4227 5. B(C 5,C 0) 1.4215 0.000035 -0.0001 1.4214 6. B(C 5,C 4) 1.4022 -0.000144 0.0000 1.4022 7. B(H 6,C 1) 1.0988 -0.000001 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000023 -0.0001 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000023 -0.0001 1.0978 11. B(C 10,C 3) 1.4978 -0.000004 0.0001 1.4979 12. B(C 11,C 10) 1.3443 -0.000013 0.0000 1.3443 13. B(H 12,C 10) 1.1006 0.000018 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000013 0.0000 1.0965 15. B(H 14,C 11) 1.0962 0.000037 -0.0001 1.0961 16. B(C 15,C 0) 1.4978 -0.000004 0.0001 1.4979 17. B(C 16,C 15) 1.3443 -0.000013 0.0000 1.3443 18. B(H 17,C 15) 1.1006 0.000018 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000013 0.0000 1.0965 20. B(H 19,C 16) 1.0962 0.000037 -0.0001 1.0961 21. A(C 5,C 0,C 15) 123.14 0.000376 -0.06 123.07 22. A(C 1,C 0,C 15) 119.14 -0.000176 0.05 119.18 23. A(C 1,C 0,C 5) 117.73 -0.000200 0.02 117.74 24. A(C 2,C 1,H 6) 119.58 -0.000085 0.01 119.59 25. A(C 0,C 1,C 2) 121.40 0.000149 -0.02 121.38 26. A(C 0,C 1,H 6) 119.02 -0.000064 0.00 119.02 27. A(C 3,C 2,H 7) 119.77 0.000009 -0.01 119.76 28. A(C 1,C 2,H 7) 119.35 -0.000060 0.01 119.36 29. A(C 1,C 2,C 3) 120.87 0.000050 -0.00 120.87 30. A(C 2,C 3,C 4) 117.73 -0.000200 0.02 117.74 31. A(C 4,C 3,C 10) 119.14 -0.000178 0.05 119.18 32. A(C 2,C 3,C 10) 123.14 0.000377 -0.06 123.07 33. A(C 5,C 4,H 8) 119.58 -0.000086 0.01 119.59 34. A(C 3,C 4,H 8) 119.02 -0.000064 0.00 119.02 35. A(C 3,C 4,C 5) 121.40 0.000150 -0.02 121.38 36. A(C 4,C 5,H 9) 119.35 -0.000060 0.01 119.36 37. A(C 0,C 5,H 9) 119.77 0.000009 -0.01 119.76 38. A(C 0,C 5,C 4) 120.87 0.000050 -0.00 120.87 39. A(C 11,C 10,H 12) 119.04 0.000110 -0.06 118.98 40. A(C 3,C 10,H 12) 114.34 -0.000314 0.09 114.43 41. A(C 3,C 10,C 11) 126.62 0.000205 -0.03 126.59 42. A(H 13,C 11,H 14) 116.08 -0.000154 0.06 116.14 43. A(C 10,C 11,H 14) 122.58 -0.000102 0.01 122.60 44. A(C 10,C 11,H 13) 121.34 0.000256 -0.07 121.27 45. A(C 16,C 15,H 17) 119.04 0.000110 -0.06 118.98 46. A(C 0,C 15,H 17) 114.34 -0.000314 0.09 114.43 47. A(C 0,C 15,C 16) 126.62 0.000204 -0.03 126.59 48. A(H 18,C 16,H 19) 116.08 -0.000154 0.06 116.14 49. A(C 15,C 16,H 19) 122.58 -0.000102 0.01 122.60 50. A(C 15,C 16,H 18) 121.34 0.000256 -0.07 121.27 51. D(H 6,C 1,C 0,C 5) 180.00 -0.000001 0.00 180.00 52. D(C 2,C 1,C 0,C 15) -180.00 0.000005 -0.01 -180.01 53. D(H 6,C 1,C 0,C 15) 0.00 0.000001 -0.01 -0.00 54. D(C 2,C 1,C 0,C 5) 0.00 0.000003 -0.01 -0.01 55. D(H 7,C 2,C 1,H 6) 0.00 0.000001 -0.00 -0.00 56. D(C 3,C 2,C 1,H 6) -180.00 0.000001 -0.00 -180.00 57. D(C 3,C 2,C 1,C 0) -0.00 -0.000003 0.01 0.01 58. D(H 7,C 2,C 1,C 0) 180.00 -0.000003 0.01 180.01 59. D(C 10,C 3,C 2,H 7) -0.00 -0.000001 0.00 0.00 60. D(C 10,C 3,C 2,C 1) 180.00 -0.000002 0.00 180.00 61. D(C 4,C 3,C 2,H 7) -180.00 0.000000 -0.00 -180.00 62. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 63. D(H 8,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 64. D(C 5,C 4,C 3,C 10) -180.00 0.000004 -0.01 -180.01 65. D(C 5,C 4,C 3,C 2) 0.00 0.000002 -0.01 -0.01 66. D(H 8,C 4,C 3,C 10) 0.00 0.000001 -0.00 -0.00 67. D(H 9,C 5,C 4,H 8) 0.00 0.000000 -0.00 -0.00 68. D(C 0,C 5,C 4,H 8) 180.00 0.000000 -0.00 180.00 69. D(C 0,C 5,C 4,C 3) -0.00 -0.000003 0.01 0.01 70. D(H 9,C 5,C 0,C 15) -0.00 -0.000002 0.01 0.01 71. D(H 9,C 5,C 0,C 1) -180.00 -0.000000 -0.00 -180.00 72. D(H 9,C 5,C 4,C 3) 180.00 -0.000002 0.01 180.01 73. D(C 4,C 5,C 0,C 15) 180.00 -0.000002 0.01 180.01 74. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 -0.00 75. D(H 12,C 10,C 3,C 4) -0.00 -0.000004 0.03 0.03 76. D(H 12,C 10,C 3,C 2) 180.00 -0.000002 0.03 180.03 77. D(C 11,C 10,C 3,C 4) 180.00 -0.000007 0.04 180.04 78. D(C 11,C 10,C 3,C 2) -0.00 -0.000005 0.04 0.03 79. D(H 14,C 11,C 10,C 3) 0.00 0.000001 -0.00 -0.00 80. D(H 13,C 11,C 10,H 12) -0.00 -0.000001 0.00 0.00 81. D(H 13,C 11,C 10,C 3) -180.00 0.000002 -0.00 -180.00 82. D(H 14,C 11,C 10,H 12) 180.00 -0.000003 0.01 180.01 83. D(H 17,C 15,C 0,C 5) 180.00 -0.000003 0.04 180.04 84. D(H 17,C 15,C 0,C 1) -0.00 -0.000006 0.05 0.05 85. D(C 16,C 15,C 0,C 5) -0.00 -0.000008 0.05 0.05 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000010 0.06 180.06 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000004 0.01 180.01 88. D(H 19,C 16,C 15,C 0) 0.00 0.000001 -0.00 -0.00 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000002 0.01 0.01 90. D(H 18,C 16,C 15,C 0) -180.00 0.000003 -0.01 -180.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435419 -0.048075 0.000486 C 0.737905 1.191939 0.000468 C -0.663418 1.241522 0.000350 C -1.435421 0.048070 0.000392 C -0.737908 -1.191945 0.000535 C 0.663416 -1.241527 0.000511 H 1.314024 2.127644 0.000402 H -1.167549 2.216668 0.000220 H -1.314027 -2.127650 0.000545 H 1.167547 -2.216673 0.000515 C -2.933264 0.043467 0.000166 C -3.737930 1.120333 -0.000749 H -3.385383 -0.959966 0.000709 H -4.829352 1.015233 -0.000906 H -3.351629 2.146116 -0.001408 C 2.933262 -0.043467 0.000305 C 3.737935 -1.120327 -0.000850 H 3.385375 0.959969 0.001043 H 4.829356 -1.015218 -0.000978 H 3.351642 -2.146113 -0.001755 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712548 -0.090848 0.000918 1 C 6.0000 0 12.011 1.394439 2.252439 0.000885 2 C 6.0000 0 12.011 -1.253678 2.346136 0.000662 3 C 6.0000 0 12.011 -2.712552 0.090839 0.000740 4 C 6.0000 0 12.011 -1.394444 -2.252449 0.001012 5 C 6.0000 0 12.011 1.253674 -2.346146 0.000966 6 H 1.0000 0 1.008 2.483145 4.020665 0.000759 7 H 1.0000 0 1.008 -2.206347 4.188895 0.000416 8 H 1.0000 0 1.008 -2.483150 -4.020675 0.001029 9 H 1.0000 0 1.008 2.206343 -4.188905 0.000974 10 C 6.0000 0 12.011 -5.543065 0.082141 0.000315 11 C 6.0000 0 12.011 -7.063664 2.117123 -0.001416 12 H 1.0000 0 1.008 -6.397447 -1.814074 0.001339 13 H 1.0000 0 1.008 -9.126153 1.918512 -0.001713 14 H 1.0000 0 1.008 -6.333661 4.055571 -0.002661 15 C 6.0000 0 12.011 5.543061 -0.082140 0.000577 16 C 6.0000 0 12.011 7.063674 -2.117111 -0.001606 17 H 1.0000 0 1.008 6.397432 1.814079 0.001970 18 H 1.0000 0 1.008 9.126160 -1.918485 -0.001848 19 H 1.0000 0 1.008 6.333686 -4.055565 -0.003316 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422729 0.000 0.000 C 2 1 0 1.402200 121.384 0.000 C 3 2 1 1.421378 120.871 0.000 C 4 3 2 1.422730 117.745 0.000 C 5 4 3 1.402201 121.384 0.000 H 2 1 3 1.098843 119.021 180.009 H 3 2 1 1.097751 119.364 180.007 H 5 4 3 1.098843 119.021 180.002 H 6 5 4 1.097751 119.364 180.007 C 4 3 2 1.497850 123.073 180.005 C 11 4 3 1.344295 126.592 0.035 H 11 4 3 1.100587 114.431 180.027 H 12 11 4 1.096471 121.268 179.996 H 12 11 4 1.096111 122.596 0.000 C 1 2 3 1.497850 119.182 179.986 C 16 1 2 1.344295 126.592 180.061 H 16 1 2 1.100587 114.431 0.050 H 17 16 1 1.096471 121.268 179.994 H 17 16 1 1.096111 122.596 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688569 0.000 0.000 C 2 1 0 2.649775 121.384 0.000 C 3 2 1 2.686015 120.871 0.000 C 4 3 2 2.688569 117.745 0.000 C 5 4 3 2.649776 121.384 0.000 H 2 1 3 2.076513 119.021 180.009 H 3 2 1 2.074449 119.364 180.007 H 5 4 3 2.076513 119.021 180.002 H 6 5 4 2.074449 119.364 180.007 C 4 3 2 2.830526 123.073 180.005 C 11 4 3 2.540349 126.592 0.035 H 11 4 3 2.079807 114.431 180.027 H 12 11 4 2.072029 121.268 179.996 H 12 11 4 2.071350 122.596 0.000 C 1 2 3 2.830527 119.182 179.986 C 16 1 2 2.540349 126.592 180.061 H 16 1 2 2.079807 114.431 0.050 H 17 16 1 2.072029 121.268 179.994 H 17 16 1 2.071350 122.596 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22545 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22545 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.18 (73.63%) Average number of large shells per batch ... 20.56 (76.05%) Average number of large basis fcns per batch ... 34.34 (77.74%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.93, 5.26 au Time for grid setup = 0.609 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983607 -382.0498360726 0.000206 0.000206 0.000672 0.000049 *** Restarting incremental Fock matrix formation *** 1 -382.04983563 0.0000004435 0.000014 0.000123 0.000248 0.000011 2 -382.04983559 0.0000000414 0.000055 0.000158 0.000252 0.000012 3 -382.04983561 -0.0000000269 0.000040 0.000329 0.000503 0.000023 4 -382.04983535 0.0000002607 0.000122 0.000319 0.000444 0.000023 5 -382.04983559 -0.0000002383 0.000046 0.000547 0.000564 0.000033 6 -382.04983526 0.0000003317 0.000136 0.000385 0.000426 0.000025 7 -382.04983562 -0.0000003572 0.000037 0.000244 0.000343 0.000021 8 -382.04983545 0.0000001718 0.000101 0.000179 0.000279 0.000016 9 -382.04983564 -0.0000001906 0.000012 0.000140 0.000212 0.000007 10 -382.04983562 0.0000000131 0.000027 0.000112 0.000169 0.000006 11 -382.04983564 -0.0000000147 0.000004 0.000036 0.000063 0.000003 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87146 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87146 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.82 (62.05%) Average number of basis functions per batch ... 40.78 (67.97%) Average number of large shells per batch ... 18.29 (73.70%) Average number of large basis fcns per batch ... 30.88 (75.73%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.27, 2.45, 2.79 au Final grid set up in 2.7 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000966479 Integrated number of electrons ... 70.000128048 Previous integrated no of electrons ... 69.996870967 Total Energy : -382.05080212 Eh -10396.13085 eV Last Energy change ... 2.0175e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2139e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 27 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050802115 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000154849 -0.000083582 0.000031238 2 C : -0.000219480 -0.000056794 0.000046652 3 C : 0.000184699 -0.000088023 -0.000047350 4 C : -0.000154845 0.000082968 0.000010492 5 C : 0.000219230 0.000056673 0.000056648 6 C : -0.000184481 0.000087822 -0.000008550 7 H : 0.000005171 0.000000029 -0.000008577 8 H : 0.000004839 -0.000014281 -0.000015497 9 H : -0.000005177 -0.000000025 0.000000001 10 H : -0.000004907 0.000014332 -0.000000912 11 C : -0.000007147 0.000109757 0.000355101 12 C : -0.000063091 -0.000145513 -0.000365001 13 H : 0.000022630 -0.000013339 0.000059884 14 H : -0.000005802 0.000051658 -0.000015549 15 H : 0.000033469 -0.000025501 -0.000071989 16 C : 0.000006263 -0.000110517 0.000463591 17 C : 0.000063791 0.000146073 -0.000460940 18 H : -0.000023236 0.000013679 0.000081170 19 H : 0.000005702 -0.000050676 -0.000011567 20 H : -0.000032478 0.000025267 -0.000099058 Norm of the cartesian gradient ... 0.001027161 RMS gradient ... 0.000132606 MAX gradient ... 0.000463591 ------- TIMINGS ------- Total SCF gradient time ... 13.077 sec One electron gradient .... 0.175 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.725 sec ( 66.7%) XC gradient .... 3.224 sec ( 24.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050802115 Eh Current gradient norm .... 0.001027161 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996852706 Lowest eigenvalues of augmented Hessian: -0.000065062 0.008862012 0.009673883 0.019045181 0.021255394 Length of the computed step .... 0.079526276 The final length of the internal step .... 0.079526276 Converting the step to cartesian space: Initial RMS(Int)= 0.0083828056 Transforming coordinates: Iter 0: RMS(Cart)= 0.0276158817 RMS(Int)= 2.9598434096 Iter 1: RMS(Cart)= 0.0003676792 RMS(Int)= 0.0002331367 Iter 2: RMS(Cart)= 0.0000083680 RMS(Int)= 0.0000048443 Iter 3: RMS(Cart)= 0.0000002754 RMS(Int)= 0.0000002199 Iter 4: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000056 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00000125 0.00000500 YES RMS gradient 0.00013887 0.00010000 NO MAX gradient 0.00056501 0.00030000 NO RMS step 0.00838281 0.00200000 NO MAX step 0.02432596 0.00400000 NO .................................................... Max(Bonds) 0.0037 Max(Angles) 1.39 Max(Dihed) 1.04 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000009 -0.0037 1.4190 2. B(C 2,C 1) 1.4022 -0.000116 0.0007 1.4029 3. B(C 3,C 2) 1.4214 -0.000057 -0.0011 1.4203 4. B(C 4,C 3) 1.4227 0.000011 -0.0037 1.4190 5. B(C 5,C 0) 1.4214 -0.000056 -0.0011 1.4203 6. B(C 5,C 4) 1.4022 -0.000114 0.0007 1.4029 7. B(H 6,C 1) 1.0988 0.000003 0.0000 1.0989 8. B(H 7,C 2) 1.0978 -0.000015 -0.0011 1.0967 9. B(H 8,C 4) 1.0988 0.000003 0.0000 1.0989 10. B(H 9,C 5) 1.0978 -0.000015 -0.0011 1.0967 11. B(C 10,C 3) 1.4979 0.000018 0.0010 1.4988 12. B(C 11,C 10) 1.3443 -0.000069 0.0004 1.3447 13. B(H 12,C 10) 1.1006 0.000001 -0.0004 1.1002 14. B(H 13,C 11) 1.0965 -0.000000 0.0002 1.0967 15. B(H 14,C 11) 1.0961 -0.000009 -0.0015 1.0946 16. B(C 15,C 0) 1.4979 0.000018 0.0010 1.4988 17. B(C 16,C 15) 1.3443 -0.000069 0.0004 1.3447 18. B(H 17,C 15) 1.1006 0.000001 -0.0004 1.1002 19. B(H 18,C 16) 1.0965 -0.000000 0.0002 1.0967 20. B(H 19,C 16) 1.0961 -0.000009 -0.0015 1.0946 21. A(C 5,C 0,C 15) 123.07 0.000133 -1.02 122.05 22. A(C 1,C 0,C 15) 119.18 0.000004 0.72 119.90 23. A(C 1,C 0,C 5) 117.74 -0.000137 0.31 118.05 24. A(C 2,C 1,H 6) 119.59 -0.000038 0.23 119.83 25. A(C 0,C 1,C 2) 121.38 0.000088 -0.28 121.10 26. A(C 0,C 1,H 6) 119.02 -0.000050 0.05 119.07 27. A(C 3,C 2,H 7) 119.76 -0.000025 -0.15 119.62 28. A(C 1,C 2,H 7) 119.36 -0.000024 0.17 119.53 29. A(C 1,C 2,C 3) 120.87 0.000050 -0.02 120.85 30. A(C 2,C 3,C 4) 117.74 -0.000137 0.31 118.05 31. A(C 4,C 3,C 10) 119.18 0.000010 0.72 119.90 32. A(C 2,C 3,C 10) 123.07 0.000127 -1.03 122.05 33. A(C 5,C 4,H 8) 119.59 -0.000037 0.23 119.83 34. A(C 3,C 4,H 8) 119.02 -0.000050 0.05 119.07 35. A(C 3,C 4,C 5) 121.38 0.000087 -0.28 121.10 36. A(C 4,C 5,H 9) 119.36 -0.000024 0.17 119.53 37. A(C 0,C 5,H 9) 119.76 -0.000025 -0.15 119.62 38. A(C 0,C 5,C 4) 120.87 0.000049 -0.02 120.85 39. A(C 11,C 10,H 12) 118.98 0.000005 -0.96 118.02 40. A(C 3,C 10,H 12) 114.43 -0.000046 1.39 115.82 41. A(C 3,C 10,C 11) 126.59 0.000041 -0.44 126.16 42. A(H 13,C 11,H 14) 116.14 -0.000010 0.90 117.04 43. A(C 10,C 11,H 14) 122.60 -0.000095 0.22 122.82 44. A(C 10,C 11,H 13) 121.27 0.000105 -1.12 120.14 45. A(C 16,C 15,H 17) 118.98 0.000003 -0.96 118.02 46. A(C 0,C 15,H 17) 114.43 -0.000050 1.39 115.82 47. A(C 0,C 15,C 16) 126.59 0.000047 -0.43 126.16 48. A(H 18,C 16,H 19) 116.14 -0.000010 0.90 117.04 49. A(C 15,C 16,H 19) 122.60 -0.000092 0.22 122.82 50. A(C 15,C 16,H 18) 121.27 0.000102 -1.12 120.14 51. D(H 6,C 1,C 0,C 5) -180.00 0.000040 -0.05 -180.05 52. D(C 2,C 1,C 0,C 15) 179.99 -0.000279 0.26 180.25 53. D(H 6,C 1,C 0,C 15) -0.00 -0.000087 0.10 0.09 54. D(C 2,C 1,C 0,C 5) -0.01 -0.000152 0.12 0.11 55. D(H 7,C 2,C 1,H 6) -0.00 -0.000033 0.03 0.03 56. D(C 3,C 2,C 1,H 6) 180.00 -0.000037 0.03 180.03 57. D(C 3,C 2,C 1,C 0) 0.01 0.000156 -0.13 -0.13 58. D(H 7,C 2,C 1,C 0) -179.99 0.000161 -0.14 -180.13 59. D(C 10,C 3,C 2,H 7) 0.00 0.000102 -0.11 -0.11 60. D(C 10,C 3,C 2,C 1) -180.00 0.000107 -0.12 -180.11 61. D(C 4,C 3,C 2,H 7) 180.00 -0.000009 0.02 180.02 62. D(C 4,C 3,C 2,C 1) -0.00 -0.000004 0.02 0.02 63. D(H 8,C 4,C 3,C 2) -180.00 0.000026 -0.04 -180.04 64. D(C 5,C 4,C 3,C 10) 179.99 -0.000255 0.25 180.24 65. D(C 5,C 4,C 3,C 2) -0.01 -0.000149 0.12 0.11 66. D(H 8,C 4,C 3,C 10) -0.00 -0.000081 0.09 0.09 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000024 0.03 0.02 68. D(C 0,C 5,C 4,H 8) 180.00 -0.000023 0.03 180.03 69. D(C 0,C 5,C 4,C 3) 0.01 0.000153 -0.13 -0.13 70. D(H 9,C 5,C 0,C 15) 0.01 0.000132 -0.12 -0.11 71. D(H 9,C 5,C 0,C 1) 180.00 0.000000 0.02 180.02 72. D(H 9,C 5,C 4,C 3) -179.99 0.000152 -0.14 -180.13 73. D(C 4,C 5,C 0,C 15) -179.99 0.000131 -0.12 -180.12 74. D(C 4,C 5,C 0,C 1) -0.00 -0.000001 0.02 0.02 75. D(H 12,C 10,C 3,C 4) 0.03 0.000252 -0.80 -0.76 76. D(H 12,C 10,C 3,C 2) -179.97 0.000140 -0.66 -180.64 77. D(C 11,C 10,C 3,C 4) -179.96 0.000455 -0.97 -180.93 78. D(C 11,C 10,C 3,C 2) 0.03 0.000343 -0.84 -0.80 79. D(H 14,C 11,C 10,C 3) -0.00 -0.000040 0.06 0.06 80. D(H 13,C 11,C 10,H 12) 0.00 0.000092 -0.09 -0.09 81. D(H 13,C 11,C 10,C 3) 180.00 -0.000119 0.10 180.10 82. D(H 14,C 11,C 10,H 12) -179.99 0.000171 -0.13 -180.13 83. D(H 17,C 15,C 0,C 5) -179.96 0.000181 -0.72 -180.67 84. D(H 17,C 15,C 0,C 1) 0.05 0.000315 -0.85 -0.80 85. D(C 16,C 15,C 0,C 5) 0.05 0.000431 -0.90 -0.85 86. D(C 16,C 15,C 0,C 1) -179.94 0.000565 -1.04 -180.97 87. D(H 19,C 16,C 15,H 17) -179.99 0.000214 -0.14 -180.13 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000046 0.06 0.06 89. D(H 18,C 16,C 15,H 17) 0.01 0.000120 -0.10 -0.09 90. D(H 18,C 16,C 15,C 0) 179.99 -0.000141 0.11 180.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.431708 -0.033004 -0.008504 C 0.728749 1.199623 -0.009518 C -0.673768 1.234049 -0.008077 C -1.431745 0.032924 -0.008297 C -0.728791 -1.199709 -0.009689 C 0.673734 -1.234135 -0.008457 H 1.298566 2.139201 -0.008853 H -1.190786 2.201178 -0.006706 H -1.298610 -2.139285 -0.009207 H 1.190754 -2.201263 -0.007403 C -2.930544 0.038335 -0.004273 C -3.719892 1.126769 0.015106 H -3.413402 -0.950138 -0.015737 H -4.810920 1.015845 0.017774 H -3.323392 2.146970 0.029428 C 2.930507 -0.038333 -0.004594 C 3.719971 -1.126673 0.015350 H 3.413279 0.950177 -0.016534 H 4.810986 -1.015615 0.017922 H 3.323597 -2.146914 0.030269 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.705535 -0.062368 -0.016070 1 C 6.0000 0 12.011 1.377137 2.266959 -0.017986 2 C 6.0000 0 12.011 -1.273237 2.332015 -0.015263 3 C 6.0000 0 12.011 -2.705606 0.062217 -0.015680 4 C 6.0000 0 12.011 -1.377215 -2.267121 -0.018309 5 C 6.0000 0 12.011 1.273172 -2.332178 -0.015981 6 H 1.0000 0 1.008 2.453934 4.042503 -0.016729 7 H 1.0000 0 1.008 -2.250259 4.159624 -0.012673 8 H 1.0000 0 1.008 -2.454017 -4.042663 -0.017398 9 H 1.0000 0 1.008 2.250198 -4.159785 -0.013989 10 C 6.0000 0 12.011 -5.537925 0.072443 -0.008075 11 C 6.0000 0 12.011 -7.029578 2.129284 0.028547 12 H 1.0000 0 1.008 -6.450395 -1.795501 -0.029739 13 H 1.0000 0 1.008 -9.091322 1.919669 0.033588 14 H 1.0000 0 1.008 -6.280301 4.057184 0.055610 15 C 6.0000 0 12.011 5.537856 -0.072440 -0.008681 16 C 6.0000 0 12.011 7.029727 -2.129104 0.029007 17 H 1.0000 0 1.008 6.450162 1.795574 -0.031245 18 H 1.0000 0 1.008 9.091445 -1.919234 0.033867 19 H 1.0000 0 1.008 6.280687 -4.057079 0.057199 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.418986 0.000 0.000 C 2 1 0 1.402940 121.102 0.000 C 3 2 1 1.420293 120.848 359.871 C 4 3 2 1.418989 118.050 0.000 C 5 4 3 1.402947 121.102 0.113 H 2 1 3 1.098862 119.069 179.844 H 3 2 1 1.096653 119.535 179.868 H 5 4 3 1.098862 119.069 179.960 H 6 5 4 1.096653 119.535 179.869 C 4 3 2 1.498814 122.047 179.887 C 11 4 3 1.344669 126.155 359.196 H 11 4 3 1.100165 115.825 179.369 H 12 11 4 1.096655 120.144 180.095 H 12 11 4 1.094636 122.817 0.053 C 1 2 3 1.498814 119.900 180.242 C 16 1 2 1.344669 126.158 179.018 H 16 1 2 1.100165 115.823 359.198 H 17 16 1 1.096655 120.143 180.098 H 17 16 1 1.094635 122.818 0.055 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.681494 0.000 0.000 C 2 1 0 2.651173 121.102 0.000 C 3 2 1 2.683964 120.848 359.871 C 4 3 2 2.681501 118.050 0.000 C 5 4 3 2.651186 121.102 0.113 H 2 1 3 2.076548 119.069 179.844 H 3 2 1 2.072374 119.535 179.868 H 5 4 3 2.076548 119.069 179.960 H 6 5 4 2.072374 119.535 179.869 C 4 3 2 2.832348 122.047 179.887 C 11 4 3 2.541056 126.155 359.196 H 11 4 3 2.079010 115.825 179.369 H 12 11 4 2.072378 120.144 180.095 H 12 11 4 2.068562 122.817 0.053 C 1 2 3 2.832349 119.900 180.242 C 16 1 2 2.541056 126.158 179.018 H 16 1 2 2.079011 115.823 359.198 H 17 16 1 2.072378 120.143 180.098 H 17 16 1 2.068561 122.818 0.055 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.808e-01 Time for diagonalization ... 0.003 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22540 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22540 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.09 (67.71%) Average number of basis functions per batch ... 44.30 (73.83%) Average number of large shells per batch ... 20.64 (76.19%) Average number of large basis fcns per batch ... 34.52 (77.92%) Maximum spatial batch extension ... 18.87, 21.82, 38.86 au Average spatial batch extension ... 3.26, 3.96, 5.26 au Time for grid setup = 0.594 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04889346 -382.0488934590 0.003227 0.003227 0.011995 0.000844 *** Restarting incremental Fock matrix formation *** 1 -382.04859465 0.0002988110 0.000234 0.001779 0.003920 0.000170 2 -382.04858449 0.0000101552 0.000915 0.002419 0.003733 0.000190 3 -382.04859187 -0.0000073727 0.000550 0.005154 0.007947 0.000335 4 -382.04853498 0.0000568836 0.001936 0.004409 0.007525 0.000349 5 -382.04858482 -0.0000498337 0.000741 0.009225 0.008920 0.000536 6 -382.04850199 0.0000828255 0.001980 0.006697 0.006220 0.000406 7 -382.04859193 -0.0000899359 0.000571 0.004530 0.005372 0.000341 8 -382.04854879 0.0000431327 0.001582 0.003378 0.004430 0.000261 9 -382.04859667 -0.0000478793 0.000163 0.002156 0.003220 0.000108 10 -382.04859378 0.0000028883 0.000405 0.001722 0.002542 0.000086 11 -382.04859698 -0.0000031940 0.000060 0.000546 0.000944 0.000042 12 -382.04859653 0.0000004490 0.000162 0.000520 0.000607 0.000032 13 -382.04859704 -0.0000005068 0.000038 0.000383 0.000538 0.000027 14 -382.04859688 0.0000001604 0.000072 0.000334 0.000433 0.000021 15 -382.04859706 -0.0000001836 0.000020 0.000165 0.000200 0.000013 16 -382.04859702 0.0000000419 0.000053 0.000116 0.000140 0.000009 17 -382.04859707 -0.0000000524 0.000003 0.000017 0.000034 0.000001 18 -382.04859707 0.0000000006 0.000004 0.000011 0.000020 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87131 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87131 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.90 (62.24%) Average number of basis functions per batch ... 40.91 (68.18%) Average number of large shells per batch ... 18.35 (73.69%) Average number of large basis fcns per batch ... 30.95 (75.66%) Maximum spatial batch extension ... 17.34, 17.73, 23.17 au Average spatial batch extension ... 2.29, 2.45, 2.82 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000942332 Integrated number of electrons ... 70.000056985 Previous integrated no of electrons ... 69.996984205 Total Energy : -382.04953940 Eh -10396.09649 eV Last Energy change ... -1.1408e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1630e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 40 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.049539402 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003549046 0.002302583 -0.000420421 2 C : 0.001347999 -0.002197334 -0.000966959 3 C : -0.002276066 -0.000024626 0.000570094 4 C : 0.003548942 -0.002312145 -0.000381216 5 C : -0.001352014 0.002195499 -0.000993060 6 C : 0.002279372 0.000021479 0.000476959 7 H : 0.000254185 -0.000098770 0.000094578 8 H : -0.000183091 -0.000763572 0.000178677 9 H : -0.000254368 0.000098703 0.000073910 10 H : 0.000181720 0.000764487 0.000144699 11 C : 0.000506113 -0.001396958 -0.007703851 12 C : 0.000866682 0.003262923 0.007787771 13 H : -0.002308613 0.001447318 -0.001253215 14 H : 0.000023506 -0.002209159 0.000246363 15 H : 0.000725701 -0.001102434 0.001549819 16 C : -0.000519493 0.001383431 -0.007960753 17 C : -0.000855429 -0.003253614 0.008015854 18 H : 0.002299429 -0.001442464 -0.001305176 19 H : -0.000025591 0.002224659 0.000233378 20 H : -0.000709922 0.001100075 0.001615160 Norm of the cartesian gradient ... 0.019364078 RMS gradient ... 0.002499892 MAX gradient ... 0.008015854 ------- TIMINGS ------- Total SCF gradient time ... 13.236 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.684 sec ( 65.6%) XC gradient .... 3.431 sec ( 25.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.049539402 Eh Current gradient norm .... 0.019364078 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997104353 Lowest eigenvalues of augmented Hessian: -0.001602318 0.009043351 0.018101437 0.021251102 0.022124149 Length of the computed step .... 0.076266282 The final length of the internal step .... 0.076266282 Converting the step to cartesian space: Initial RMS(Int)= 0.0080391720 Transforming coordinates: Iter 0: RMS(Cart)= 0.0266248358 RMS(Int)= 2.2927200870 Iter 1: RMS(Cart)= 0.0003399198 RMS(Int)= 0.9366119819 Iter 2: RMS(Cart)= 0.0000073848 RMS(Int)= 0.0000041823 Iter 3: RMS(Cart)= 0.0000002342 RMS(Int)= 0.0000001879 Iter 4: RMS(Cart)= 0.0000000070 RMS(Int)= 0.0000000045 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00126271 0.00000500 NO RMS gradient 0.00277769 0.00010000 NO MAX gradient 0.00983655 0.00030000 NO RMS step 0.00803917 0.00200000 NO MAX step 0.02351494 0.00400000 NO .................................................... Max(Bonds) 0.0036 Max(Angles) 1.35 Max(Dihed) 1.09 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4190 -0.002974 0.0036 1.4226 2. B(C 2,C 1) 1.4029 0.000325 -0.0006 1.4023 3. B(C 3,C 2) 1.4203 -0.001465 0.0011 1.4214 4. B(C 4,C 3) 1.4190 -0.002954 0.0036 1.4226 5. B(C 5,C 0) 1.4203 -0.001443 0.0011 1.4214 6. B(C 5,C 4) 1.4029 0.000365 -0.0006 1.4023 7. B(H 6,C 1) 1.0989 0.000047 -0.0000 1.0988 8. B(H 7,C 2) 1.0967 -0.000587 0.0011 1.0977 9. B(H 8,C 4) 1.0989 0.000047 -0.0000 1.0988 10. B(H 9,C 5) 1.0967 -0.000588 0.0011 1.0977 11. B(C 10,C 3) 1.4988 0.000187 -0.0009 1.4979 12. B(C 11,C 10) 1.3447 -0.000847 -0.0003 1.3444 13. B(H 12,C 10) 1.1002 -0.000275 0.0004 1.1006 14. B(H 13,C 11) 1.0967 0.000200 -0.0002 1.0965 15. B(H 14,C 11) 1.0946 -0.000743 0.0015 1.0961 16. B(C 15,C 0) 1.4988 0.000189 -0.0009 1.4979 17. B(C 16,C 15) 1.3447 -0.000843 -0.0003 1.3444 18. B(H 17,C 15) 1.1002 -0.000274 0.0004 1.1006 19. B(H 18,C 16) 1.0967 0.000200 -0.0002 1.0965 20. B(H 19,C 16) 1.0946 -0.000745 0.0015 1.0961 21. A(C 5,C 0,C 15) 122.05 -0.003642 0.98 123.03 22. A(C 1,C 0,C 15) 119.90 0.002654 -0.70 119.20 23. A(C 1,C 0,C 5) 118.05 0.000983 -0.28 117.77 24. A(C 2,C 1,H 6) 119.83 0.000745 -0.22 119.61 25. A(C 0,C 1,C 2) 121.10 -0.000942 0.26 121.36 26. A(C 0,C 1,H 6) 119.07 0.000189 -0.04 119.03 27. A(C 3,C 2,H 7) 119.62 -0.000523 0.15 119.76 28. A(C 1,C 2,H 7) 119.53 0.000556 -0.16 119.37 29. A(C 1,C 2,C 3) 120.85 -0.000033 0.01 120.86 30. A(C 2,C 3,C 4) 118.05 0.000984 -0.28 117.77 31. A(C 4,C 3,C 10) 119.90 0.002760 -0.70 119.20 32. A(C 2,C 3,C 10) 122.05 -0.003748 0.98 123.03 33. A(C 5,C 4,H 8) 119.83 0.000752 -0.22 119.61 34. A(C 3,C 4,H 8) 119.07 0.000195 -0.04 119.03 35. A(C 3,C 4,C 5) 121.10 -0.000955 0.26 121.36 36. A(C 4,C 5,H 9) 119.53 0.000562 -0.16 119.37 37. A(C 0,C 5,H 9) 119.62 -0.000515 0.15 119.76 38. A(C 0,C 5,C 4) 120.85 -0.000046 0.02 120.86 39. A(C 11,C 10,H 12) 118.02 -0.001521 0.93 118.95 40. A(C 3,C 10,H 12) 115.82 0.004110 -1.35 114.48 41. A(C 3,C 10,C 11) 126.16 -0.002600 0.42 126.58 42. A(H 13,C 11,H 14) 117.04 0.002248 -0.88 116.16 43. A(C 10,C 11,H 14) 122.82 0.000051 -0.20 122.62 44. A(C 10,C 11,H 13) 120.14 -0.002300 1.07 121.22 45. A(C 16,C 15,H 17) 118.02 -0.001560 0.93 118.95 46. A(C 0,C 15,H 17) 115.82 0.004050 -1.34 114.48 47. A(C 0,C 15,C 16) 126.16 -0.002503 0.42 126.58 48. A(H 18,C 16,H 19) 117.04 0.002248 -0.88 116.16 49. A(C 15,C 16,H 19) 122.82 0.000084 -0.20 122.62 50. A(C 15,C 16,H 18) 120.14 -0.002333 1.07 121.22 51. D(H 6,C 1,C 0,C 5) 179.96 -0.000619 0.03 179.99 52. D(C 2,C 1,C 0,C 15) -179.76 0.005034 -0.24 -179.99 53. D(H 6,C 1,C 0,C 15) 0.09 0.001548 -0.08 0.01 54. D(C 2,C 1,C 0,C 5) 0.11 0.002867 -0.13 -0.01 55. D(H 7,C 2,C 1,H 6) 0.02 0.000565 -0.02 0.00 56. D(C 3,C 2,C 1,H 6) -179.97 0.000548 -0.02 -179.99 57. D(C 3,C 2,C 1,C 0) -0.13 -0.002965 0.14 0.01 58. D(H 7,C 2,C 1,C 0) 179.87 -0.002948 0.14 180.00 59. D(C 10,C 3,C 2,H 7) -0.11 -0.002103 0.13 0.02 60. D(C 10,C 3,C 2,C 1) 179.89 -0.002086 0.13 180.01 61. D(C 4,C 3,C 2,H 7) -179.98 0.000060 -0.01 -179.99 62. D(C 4,C 3,C 2,C 1) 0.01 0.000077 -0.02 -0.00 63. D(H 8,C 4,C 3,C 2) 179.96 -0.000586 0.05 180.01 64. D(C 5,C 4,C 3,C 10) -179.76 0.004982 -0.27 -180.03 65. D(C 5,C 4,C 3,C 2) 0.11 0.002859 -0.13 -0.01 66. D(H 8,C 4,C 3,C 10) 0.09 0.001538 -0.09 -0.01 67. D(H 9,C 5,C 4,H 8) 0.02 0.000546 -0.03 -0.01 68. D(C 0,C 5,C 4,H 8) -179.97 0.000514 -0.03 -180.01 69. D(C 0,C 5,C 4,C 3) -0.13 -0.002957 0.14 0.02 70. D(H 9,C 5,C 0,C 15) -0.12 -0.002170 0.10 -0.02 71. D(H 9,C 5,C 0,C 1) -179.98 0.000038 -0.02 -180.00 72. D(H 9,C 5,C 4,C 3) 179.87 -0.002925 0.15 180.02 73. D(C 4,C 5,C 0,C 15) 179.88 -0.002139 0.10 179.98 74. D(C 4,C 5,C 0,C 1) 0.01 0.000069 -0.02 -0.00 75. D(H 12,C 10,C 3,C 4) -0.76 -0.005166 0.86 0.10 76. D(H 12,C 10,C 3,C 2) 179.37 -0.002962 0.71 180.08 77. D(C 11,C 10,C 3,C 4) 179.07 -0.009576 1.09 180.15 78. D(C 11,C 10,C 3,C 2) -0.80 -0.007372 0.94 0.14 79. D(H 14,C 11,C 10,C 3) 0.05 0.000874 -0.07 -0.02 80. D(H 13,C 11,C 10,H 12) -0.08 -0.001994 0.11 0.03 81. D(H 13,C 11,C 10,C 3) -179.91 0.002495 -0.12 -180.03 82. D(H 14,C 11,C 10,H 12) 179.88 -0.003614 0.16 180.04 83. D(H 17,C 15,C 0,C 5) 179.33 -0.003061 0.54 179.87 84. D(H 17,C 15,C 0,C 1) -0.80 -0.005311 0.65 -0.15 85. D(C 16,C 15,C 0,C 5) -0.85 -0.007587 0.72 -0.13 86. D(C 16,C 15,C 0,C 1) 179.02 -0.009837 0.83 179.85 87. D(H 19,C 16,C 15,H 17) 179.87 -0.003719 0.12 180.00 88. D(H 19,C 16,C 15,C 0) 0.05 0.000886 -0.06 -0.00 89. D(H 18,C 16,C 15,H 17) -0.09 -0.002062 0.08 -0.00 90. D(H 18,C 16,C 15,C 0) -179.90 0.002544 -0.10 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435176 -0.047471 -0.000567 C 0.737644 1.192416 0.000774 C -0.663820 1.241410 0.001315 C -1.435163 0.047499 0.000845 C -0.737629 -1.192386 -0.000208 C 0.663832 -1.241380 -0.001073 H 1.313557 2.128241 0.001365 H -1.168502 2.216269 0.002269 H -1.313542 -2.128211 -0.000752 H 1.168513 -2.216239 -0.002130 C -2.933043 0.043278 0.001067 C -3.737185 1.120617 -0.000884 H -3.386226 -0.959664 0.002092 H -4.828568 1.015109 -0.001002 H -3.350789 2.146344 -0.002614 C 2.933055 -0.043280 -0.000980 C 3.737157 -1.120649 0.000623 H 3.386270 0.959647 -0.002769 H 4.828545 -1.015190 0.000116 H 3.350717 -2.146359 0.002514 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712090 -0.089708 -0.001072 1 C 6.0000 0 12.011 1.393945 2.253339 0.001462 2 C 6.0000 0 12.011 -1.254439 2.345925 0.002485 3 C 6.0000 0 12.011 -2.712066 0.089761 0.001597 4 C 6.0000 0 12.011 -1.393917 -2.253282 -0.000394 5 C 6.0000 0 12.011 1.254461 -2.345867 -0.002028 6 H 1.0000 0 1.008 2.482264 4.021792 0.002579 7 H 1.0000 0 1.008 -2.208148 4.188142 0.004288 8 H 1.0000 0 1.008 -2.482235 -4.021736 -0.001420 9 H 1.0000 0 1.008 2.208170 -4.188085 -0.004025 10 C 6.0000 0 12.011 -5.542647 0.081784 0.002017 11 C 6.0000 0 12.011 -7.062256 2.117659 -0.001671 12 H 1.0000 0 1.008 -6.399039 -1.813503 0.003953 13 H 1.0000 0 1.008 -9.124672 1.918278 -0.001893 14 H 1.0000 0 1.008 -6.332074 4.056002 -0.004939 15 C 6.0000 0 12.011 5.542671 -0.081788 -0.001853 16 C 6.0000 0 12.011 7.062204 -2.117721 0.001177 17 H 1.0000 0 1.008 6.399123 1.813470 -0.005233 18 H 1.0000 0 1.008 9.124628 -1.918431 0.000219 19 H 1.0000 0 1.008 6.331937 -4.056032 0.004750 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422629 0.000 0.000 C 2 1 0 1.402320 121.363 0.000 C 3 2 1 1.421405 120.863 0.000 C 4 3 2 1.422628 117.774 0.000 C 5 4 3 1.402318 121.363 0.000 H 2 1 3 1.098838 119.030 180.002 H 3 2 1 1.097750 119.373 180.005 H 5 4 3 1.098838 119.030 180.010 H 6 5 4 1.097750 119.373 180.015 C 4 3 2 1.497885 123.027 180.015 C 11 4 3 1.344361 126.577 0.138 H 11 4 3 1.100577 114.477 180.083 H 12 11 4 1.096472 121.216 179.971 H 12 11 4 1.096093 122.620 0.000 C 1 2 3 1.497885 119.201 180.005 C 16 1 2 1.344361 126.576 179.850 H 16 1 2 1.100577 114.478 359.852 H 17 16 1 1.096472 121.217 179.998 H 17 16 1 1.096093 122.620 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688379 0.000 0.000 C 2 1 0 2.650002 121.363 0.000 C 3 2 1 2.686067 120.863 0.000 C 4 3 2 2.688377 117.774 0.000 C 5 4 3 2.649997 121.363 0.000 H 2 1 3 2.076503 119.030 180.002 H 3 2 1 2.074446 119.373 180.005 H 5 4 3 2.076503 119.030 180.010 H 6 5 4 2.074446 119.373 180.015 C 4 3 2 2.830593 123.027 180.015 C 11 4 3 2.540475 126.577 0.138 H 11 4 3 2.079789 114.477 180.083 H 12 11 4 2.072031 121.216 179.971 H 12 11 4 2.071316 122.620 0.000 C 1 2 3 2.830593 119.201 180.005 C 16 1 2 2.540474 126.576 179.850 H 16 1 2 2.079789 114.478 359.852 H 17 16 1 2.072031 121.217 179.998 H 17 16 1 2.071316 122.620 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22544 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22544 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.21 (73.68%) Average number of large shells per batch ... 20.59 (76.15%) Average number of large basis fcns per batch ... 34.41 (77.85%) Maximum spatial batch extension ... 18.96, 20.50, 25.60 au Average spatial batch extension ... 3.22, 3.91, 5.18 au Time for grid setup = 0.592 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0493783996 0.000000000000 0.00362973 0.00024305 0.0057525 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04950513 -0.0001267295 0.000723 0.000723 0.008469 0.000576 *** Restarting incremental Fock matrix formation *** 2 -382.04982801 -0.0003228838 0.000154 0.000859 0.001056 0.000067 3 -382.04982792 0.0000000961 0.000259 0.001741 0.002397 0.000113 4 -382.04982427 0.0000036468 0.000558 0.002086 0.002975 0.000116 5 -382.04982570 -0.0000014283 0.000439 0.004086 0.004873 0.000248 6 -382.04980462 0.0000210791 0.001261 0.004162 0.003951 0.000233 7 -382.04982629 -0.0000216664 0.000324 0.004710 0.005793 0.000275 8 -382.04980257 0.0000237198 0.001293 0.003417 0.004121 0.000209 9 -382.04982825 -0.0000256871 0.000234 0.002136 0.002391 0.000124 10 -382.04982379 0.0000044608 0.000528 0.002061 0.002643 0.000101 11 -382.04982875 -0.0000049545 0.000101 0.001011 0.001651 0.000071 12 -382.04982740 0.0000013428 0.000342 0.000858 0.000998 0.000052 13 -382.04982895 -0.0000015478 0.000027 0.000486 0.000471 0.000025 14 -382.04982878 0.0000001760 0.000096 0.000418 0.000425 0.000020 15 -382.04982897 -0.0000001901 0.000020 0.000180 0.000151 0.000009 16 -382.04982894 0.0000000246 0.000053 0.000123 0.000108 0.000007 17 -382.04982897 -0.0000000288 0.000006 0.000038 0.000061 0.000003 18 -382.04982897 0.0000000017 0.000011 0.000026 0.000043 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87147 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 87147 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.08%) Average number of basis functions per batch ... 40.81 (68.01%) Average number of large shells per batch ... 18.31 (73.72%) Average number of large basis fcns per batch ... 30.91 (75.74%) Maximum spatial batch extension ... 19.11, 20.21, 23.14 au Average spatial batch extension ... 2.27, 2.43, 2.81 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963725 Integrated number of electrons ... 70.000125950 Previous integrated no of electrons ... 69.996884888 Total Energy : -382.05079270 Eh -10396.13060 eV Last Energy change ... -2.0678e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2825e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 40 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050792695 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000003346 0.000027410 -0.000184857 2 C : -0.000045632 -0.000056047 0.000179745 3 C : 0.000019322 -0.000024895 0.000224660 4 C : 0.000003270 -0.000023642 0.000131303 5 C : 0.000047197 0.000056597 0.000040158 6 C : -0.000020644 0.000026065 -0.000353358 7 H : 0.000005674 -0.000001281 0.000065541 8 H : -0.000006836 -0.000007372 0.000103634 9 H : -0.000005648 0.000001235 -0.000062987 10 H : 0.000007202 0.000007095 -0.000114004 11 C : 0.000033270 -0.000009127 0.000924704 12 C : -0.000044536 0.000023587 -0.000771802 13 H : -0.000046693 0.000022923 0.000107942 14 H : 0.000005012 -0.000038453 -0.000008550 15 H : 0.000040819 -0.000023430 -0.000189896 16 C : -0.000028125 0.000013256 -0.000690271 17 C : 0.000040450 -0.000026590 0.000650105 18 H : 0.000050005 -0.000025304 -0.000198250 19 H : -0.000004437 0.000032873 -0.000062820 20 H : -0.000046300 0.000025067 0.000209005 Norm of the cartesian gradient ... 0.001676927 RMS gradient ... 0.000216490 MAX gradient ... 0.000924704 ------- TIMINGS ------- Total SCF gradient time ... 13.548 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 9.061 sec ( 66.9%) XC gradient .... 3.370 sec ( 24.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050792695 Eh Current gradient norm .... 0.001676927 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.985307802 Lowest eigenvalues of augmented Hessian: -0.000305196 0.009310582 0.018055985 0.021249760 0.022096088 Length of the computed step .... 0.173334653 The final length of the internal step .... 0.173334653 Converting the step to cartesian space: Initial RMS(Int)= 0.0182710767 Transforming coordinates: Iter 0: RMS(Cart)= 0.0437472100 RMS(Int)= 2.8020491975 Iter 1: RMS(Cart)= 0.0009341358 RMS(Int)= 0.0005120708 Iter 2: RMS(Cart)= 0.0000338952 RMS(Int)= 0.0000147560 Iter 3: RMS(Cart)= 0.0000015464 RMS(Int)= 0.0000008233 Iter 4: RMS(Cart)= 0.0000000562 RMS(Int)= 0.0000000265 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00125329 0.00000500 NO RMS gradient 0.00020001 0.00010000 NO MAX gradient 0.00088869 0.00030000 NO RMS step 0.01827108 0.00200000 NO MAX step 0.06886299 0.00400000 NO .................................................... Max(Bonds) 0.0015 Max(Angles) 0.55 Max(Dihed) 3.95 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4226 -0.000043 0.0014 1.4241 2. B(C 2,C 1) 1.4023 -0.000016 -0.0002 1.4021 3. B(C 3,C 2) 1.4214 -0.000024 0.0004 1.4218 4. B(C 4,C 3) 1.4226 -0.000050 0.0015 1.4241 5. B(C 5,C 0) 1.4214 -0.000032 0.0004 1.4218 6. B(C 5,C 4) 1.4023 -0.000031 -0.0002 1.4021 7. B(H 6,C 1) 1.0988 0.000002 -0.0000 1.0988 8. B(H 7,C 2) 1.0977 -0.000003 0.0004 1.0982 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0977 -0.000003 0.0004 1.0982 11. B(C 10,C 3) 1.4979 0.000010 -0.0004 1.4975 12. B(C 11,C 10) 1.3444 -0.000025 -0.0001 1.3442 13. B(H 12,C 10) 1.1006 -0.000003 0.0002 1.1007 14. B(H 13,C 11) 1.0965 -0.000002 -0.0001 1.0964 15. B(H 14,C 11) 1.0961 -0.000005 0.0006 1.0967 16. B(C 15,C 0) 1.4979 0.000009 -0.0004 1.4975 17. B(C 16,C 15) 1.3444 -0.000026 -0.0001 1.3442 18. B(H 17,C 15) 1.1006 -0.000004 0.0002 1.1007 19. B(H 18,C 16) 1.0965 -0.000002 -0.0001 1.0964 20. B(H 19,C 16) 1.0961 -0.000004 0.0006 1.0967 21. A(C 5,C 0,C 15) 123.03 -0.000056 0.39 123.42 22. A(C 1,C 0,C 15) 119.20 0.000083 -0.29 118.92 23. A(C 1,C 0,C 5) 117.77 -0.000027 -0.11 117.67 24. A(C 2,C 1,H 6) 119.61 0.000003 -0.09 119.52 25. A(C 0,C 1,C 2) 121.36 0.000009 0.10 121.47 26. A(C 0,C 1,H 6) 119.03 -0.000012 -0.01 119.02 27. A(C 3,C 2,H 7) 119.76 -0.000015 0.06 119.82 28. A(C 1,C 2,H 7) 119.37 0.000001 -0.06 119.31 29. A(C 1,C 2,C 3) 120.86 0.000013 0.00 120.87 30. A(C 2,C 3,C 4) 117.77 -0.000027 -0.11 117.67 31. A(C 4,C 3,C 10) 119.20 0.000046 -0.28 118.92 32. A(C 2,C 3,C 10) 123.03 -0.000018 0.39 123.42 33. A(C 5,C 4,H 8) 119.61 0.000000 -0.09 119.52 34. A(C 3,C 4,H 8) 119.03 -0.000014 -0.01 119.02 35. A(C 3,C 4,C 5) 121.36 0.000014 0.10 121.47 36. A(C 4,C 5,H 9) 119.37 -0.000001 -0.06 119.31 37. A(C 0,C 5,H 9) 119.76 -0.000017 0.06 119.82 38. A(C 0,C 5,C 4) 120.86 0.000018 0.00 120.87 39. A(C 11,C 10,H 12) 118.95 -0.000041 0.38 119.32 40. A(C 3,C 10,H 12) 114.48 0.000071 -0.54 113.94 41. A(C 3,C 10,C 11) 126.58 -0.000030 0.17 126.74 42. A(H 13,C 11,H 14) 116.16 0.000057 -0.36 115.81 43. A(C 10,C 11,H 14) 122.62 -0.000040 -0.07 122.55 44. A(C 10,C 11,H 13) 121.22 -0.000017 0.43 121.65 45. A(C 16,C 15,H 17) 118.95 -0.000026 0.37 119.32 46. A(C 0,C 15,H 17) 114.48 0.000093 -0.55 113.93 47. A(C 0,C 15,C 16) 126.58 -0.000067 0.17 126.75 48. A(H 18,C 16,H 19) 116.16 0.000057 -0.36 115.81 49. A(C 15,C 16,H 19) 122.62 -0.000052 -0.07 122.55 50. A(C 15,C 16,H 18) 121.22 -0.000005 0.43 121.65 51. D(H 6,C 1,C 0,C 5) 179.99 -0.000105 0.25 180.24 52. D(C 2,C 1,C 0,C 15) -179.99 0.000082 -0.28 -180.27 53. D(H 6,C 1,C 0,C 15) 0.01 0.000015 -0.10 -0.09 54. D(C 2,C 1,C 0,C 5) -0.01 -0.000037 0.07 0.06 55. D(H 7,C 2,C 1,H 6) 0.00 0.000060 -0.15 -0.14 56. D(C 3,C 2,C 1,H 6) -179.99 0.000090 -0.22 -180.21 57. D(C 3,C 2,C 1,C 0) 0.01 0.000021 -0.05 -0.03 58. D(H 7,C 2,C 1,C 0) -179.99 -0.000008 0.03 -179.97 59. D(C 10,C 3,C 2,H 7) 0.02 0.000266 -0.61 -0.58 60. D(C 10,C 3,C 2,C 1) -179.99 0.000236 -0.53 -180.52 61. D(C 4,C 3,C 2,H 7) -179.99 0.000071 -0.13 -180.12 62. D(C 4,C 3,C 2,C 1) -0.00 0.000042 -0.05 -0.05 63. D(H 8,C 4,C 3,C 2) -179.99 0.000111 -0.26 -180.25 64. D(C 5,C 4,C 3,C 10) 179.97 -0.000277 0.60 180.57 65. D(C 5,C 4,C 3,C 2) -0.01 -0.000091 0.12 0.11 66. D(H 8,C 4,C 3,C 10) -0.01 -0.000076 0.22 0.21 67. D(H 9,C 5,C 4,H 8) -0.01 -0.000075 0.17 0.16 68. D(C 0,C 5,C 4,H 8) 179.99 -0.000126 0.29 180.28 69. D(C 0,C 5,C 4,C 3) 0.02 0.000076 -0.10 -0.08 70. D(H 9,C 5,C 0,C 15) -0.02 -0.000187 0.48 0.46 71. D(H 9,C 5,C 0,C 1) 180.00 -0.000063 0.12 180.12 72. D(H 9,C 5,C 4,C 3) -179.98 0.000128 -0.22 -180.21 73. D(C 4,C 5,C 0,C 15) 179.98 -0.000136 0.35 180.33 74. D(C 4,C 5,C 0,C 1) -0.00 -0.000011 -0.00 -0.00 75. D(H 12,C 10,C 3,C 4) 0.10 0.000454 -3.14 -3.05 76. D(H 12,C 10,C 3,C 2) -179.92 0.000257 -2.67 -182.58 77. D(C 11,C 10,C 3,C 4) -179.85 0.000889 -3.94 -183.79 78. D(C 11,C 10,C 3,C 2) 0.14 0.000692 -3.46 -3.32 79. D(H 14,C 11,C 10,C 3) -0.02 -0.000094 0.28 0.26 80. D(H 13,C 11,C 10,H 12) 0.03 0.000217 -0.42 -0.39 81. D(H 13,C 11,C 10,C 3) 179.97 -0.000235 0.44 180.41 82. D(H 14,C 11,C 10,H 12) -179.96 0.000358 -0.59 -180.55 83. D(H 17,C 15,C 0,C 5) 179.87 -0.000336 3.00 182.87 84. D(H 17,C 15,C 0,C 1) -0.15 -0.000463 3.36 3.21 85. D(C 16,C 15,C 0,C 5) -0.13 -0.000617 3.59 3.46 86. D(C 16,C 15,C 0,C 1) 179.85 -0.000743 3.95 183.80 87. D(H 19,C 16,C 15,H 17) 180.00 -0.000294 0.51 180.51 88. D(H 19,C 16,C 15,C 0) -0.00 -0.000003 -0.12 -0.12 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000200 0.38 0.38 90. D(H 18,C 16,C 15,C 0) 180.00 0.000092 -0.25 179.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.436311 -0.053526 0.015709 C 0.741443 1.189133 -0.015218 C -0.659451 1.244089 -0.032133 C -1.436413 0.053378 -0.019537 C -0.741527 -1.189322 0.009543 C 0.659361 -1.244256 0.027642 H 1.320083 2.123162 -0.028919 H -1.158822 2.221859 -0.056472 H -1.320176 -2.123335 0.023927 H 1.158716 -2.221998 0.053370 C -2.933906 0.045716 -0.024993 C -3.743722 1.117672 0.020545 H -3.375185 -0.962140 -0.058633 H -4.835262 1.014510 0.018783 H -3.361282 2.144572 0.064076 C 2.933774 -0.045682 0.026546 C 3.743953 -1.117458 -0.016697 H 3.374755 0.962127 0.065147 H 4.835452 -1.014178 -0.008407 H 3.361898 -2.144322 -0.064281 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.714234 -0.101149 0.029686 1 C 6.0000 0 12.011 1.401124 2.247136 -0.028758 2 C 6.0000 0 12.011 -1.246182 2.350987 -0.060723 3 C 6.0000 0 12.011 -2.714427 0.100869 -0.036919 4 C 6.0000 0 12.011 -1.401284 -2.247492 0.018034 5 C 6.0000 0 12.011 1.246012 -2.351303 0.052236 6 H 1.0000 0 1.008 2.494596 4.012195 -0.054648 7 H 1.0000 0 1.008 -2.189857 4.198705 -0.106716 8 H 1.0000 0 1.008 -2.494770 -4.012522 0.045216 9 H 1.0000 0 1.008 2.189656 -4.198968 0.100855 10 C 6.0000 0 12.011 -5.544279 0.086390 -0.047230 11 C 6.0000 0 12.011 -7.074608 2.112094 0.038825 12 H 1.0000 0 1.008 -6.378175 -1.818181 -0.110801 13 H 1.0000 0 1.008 -9.137321 1.917146 0.035494 14 H 1.0000 0 1.008 -6.351903 4.052654 0.121087 15 C 6.0000 0 12.011 5.544029 -0.086326 0.050165 16 C 6.0000 0 12.011 7.075046 -2.111690 -0.031553 17 H 1.0000 0 1.008 6.377363 1.818156 0.123110 18 H 1.0000 0 1.008 9.137681 -1.916519 -0.015886 19 H 1.0000 0 1.008 6.353066 -4.052180 -0.121473 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.424078 0.000 0.000 C 2 1 0 1.402073 121.466 0.000 C 3 2 1 1.421838 120.868 359.969 C 4 3 2 1.424083 117.666 359.946 C 5 4 3 1.402082 121.466 0.111 H 2 1 3 1.098828 119.016 180.176 H 3 2 1 1.098179 119.308 180.032 H 5 4 3 1.098828 119.016 179.751 H 6 5 4 1.098179 119.308 179.795 C 4 3 2 1.497522 123.414 179.476 C 11 4 3 1.344234 126.743 356.675 H 11 4 3 1.100741 113.934 177.431 H 12 11 4 1.096406 121.646 180.405 H 12 11 4 1.096667 122.546 0.251 C 1 2 3 1.497523 118.915 179.737 C 16 1 2 1.344234 126.746 183.803 H 16 1 2 1.100742 113.932 3.207 H 17 16 1 1.096406 121.645 179.751 H 17 16 1 1.096667 122.547 359.879 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.691118 0.000 0.000 C 2 1 0 2.649535 121.466 0.000 C 3 2 1 2.686884 120.868 359.969 C 4 3 2 2.691127 117.666 359.946 C 5 4 3 2.649551 121.466 0.111 H 2 1 3 2.076484 119.016 180.176 H 3 2 1 2.075258 119.308 180.032 H 5 4 3 2.076483 119.016 179.751 H 6 5 4 2.075258 119.308 179.795 C 4 3 2 2.829907 123.414 179.476 C 11 4 3 2.540234 126.743 356.675 H 11 4 3 2.080099 113.934 177.431 H 12 11 4 2.071907 121.646 180.405 H 12 11 4 2.072401 122.546 0.251 C 1 2 3 2.829908 118.915 179.737 C 16 1 2 2.540234 126.746 183.803 H 16 1 2 2.080100 113.932 3.207 H 17 16 1 2.071907 121.645 179.751 H 17 16 1 2.072400 122.547 359.879 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.818e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22552 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22552 Total number of batches ... 364 Average number of points per batch ... 61 Average number of grid points per atom ... 1128 Average number of shells per batch ... 27.15 (67.88%) Average number of basis functions per batch ... 44.38 (73.96%) Average number of large shells per batch ... 20.59 (75.83%) Average number of large basis fcns per batch ... 34.43 (77.58%) Maximum spatial batch extension ... 18.71, 21.81, 22.80 au Average spatial batch extension ... 3.25, 3.93, 5.25 au Time for grid setup = 0.621 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0472354132 0.000000000000 0.00853055 0.00047654 0.0151675 0.7000 1 -382.0457997216 0.001435691595 0.00597111 0.00033383 0.0184575 0.7000 ***Turning on DIIS*** 2 -382.0448116351 0.000988086418 0.01393241 0.00077958 0.0207607 0.0000 3 -382.0425603421 0.002251293036 0.00018975 0.00001362 0.0261939 0.0000 4 -382.0425600077 0.000000334398 0.00007110 0.00000393 0.0261946 0.0000 5 -382.0425599023 0.000000105370 0.00008277 0.00000390 0.0261945 0.0000 6 -382.0425598113 0.000000091079 0.00009378 0.00000435 0.0261943 0.0000 7 -382.0425596959 0.000000115381 0.00038389 0.00003199 0.0261940 0.0000 8 -382.0425604291 -0.000000733242 0.00005807 0.00000285 0.0261933 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87146 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87146 Total number of batches ... 1374 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.79 (61.99%) Average number of basis functions per batch ... 40.76 (67.94%) Average number of large shells per batch ... 18.27 (73.71%) Average number of large basis fcns per batch ... 30.82 (75.61%) Maximum spatial batch extension ... 17.84, 19.92, 23.12 au Average spatial batch extension ... 2.29, 2.47, 2.79 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000971932 Integrated number of electrons ... 70.000123379 Previous integrated no of electrons ... 69.996757577 Total Energy : -382.04353236 Eh -10395.93303 eV Last Energy change ... 1.0510e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.5878e-08 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 23 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.043532361 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001120916 -0.000760907 0.003768411 2 C : -0.000477833 0.000702202 -0.002362087 3 C : 0.000843164 -0.000055907 -0.007192101 4 C : -0.001115735 0.000760048 -0.004068202 5 C : 0.000491390 -0.000730427 0.001218751 6 C : -0.000842557 0.000041482 0.007302196 7 H : -0.000065696 0.000011650 -0.001543215 8 H : 0.000114857 0.000228208 -0.002637292 9 H : 0.000065735 -0.000008781 0.001640330 10 H : -0.000122713 -0.000218263 0.002799114 11 C : -0.000316914 0.000630254 -0.020395950 12 C : -0.000393590 -0.001277293 0.018154437 13 H : 0.000833889 -0.000319733 -0.003658911 14 H : -0.000037455 0.000851893 -0.000316356 15 H : -0.000180757 0.000127072 0.004807049 16 C : 0.000256462 -0.000579298 0.019798738 17 C : 0.000438561 0.001244443 -0.017324792 18 H : -0.000875202 0.000288575 0.004224859 19 H : 0.000029900 -0.000839980 0.001061331 20 H : 0.000233643 -0.000095258 -0.005276350 Norm of the cartesian gradient ... 0.041209114 RMS gradient ... 0.005320074 MAX gradient ... 0.020395950 ------- TIMINGS ------- Total SCF gradient time ... 13.333 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.677 sec ( 65.1%) XC gradient .... 3.526 sec ( 26.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.043532361 Eh Current gradient norm .... 0.041209114 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.987666355 Lowest eigenvalues of augmented Hessian: -0.007120821 0.017991687 0.019868000 0.022074623 0.024079269 Length of the computed step .... 0.158528447 The final length of the internal step .... 0.158528447 Converting the step to cartesian space: Initial RMS(Int)= 0.0167103656 Transforming coordinates: Iter 0: RMS(Cart)= 0.0404933208 RMS(Int)= 2.6463891881 Iter 1: RMS(Cart)= 0.0008018536 RMS(Int)= 0.0004325344 Iter 2: RMS(Cart)= 0.0000265954 RMS(Int)= 0.0000115519 Iter 3: RMS(Cart)= 0.0000011449 RMS(Int)= 0.0000005996 Iter 4: RMS(Cart)= 0.0000000385 RMS(Int)= 0.0000000184 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00726033 0.00000500 NO RMS gradient 0.00493314 0.00010000 NO MAX gradient 0.02087199 0.00030000 NO RMS step 0.01671037 0.00200000 NO MAX step 0.06543269 0.00400000 NO .................................................... Max(Bonds) 0.0014 Max(Angles) 0.49 Max(Dihed) 3.75 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4241 0.001110 -0.0014 1.4227 2. B(C 2,C 1) 1.4021 -0.000114 0.0003 1.4023 3. B(C 3,C 2) 1.4218 0.000494 -0.0004 1.4214 4. B(C 4,C 3) 1.4241 0.001144 -0.0014 1.4227 5. B(C 5,C 0) 1.4218 0.000549 -0.0004 1.4214 6. B(C 5,C 4) 1.4021 -0.000033 0.0002 1.4023 7. B(H 6,C 1) 1.0988 -0.000004 0.0000 1.0988 8. B(H 7,C 2) 1.0982 0.000209 -0.0004 1.0978 9. B(H 8,C 4) 1.0988 0.000000 0.0000 1.0988 10. B(H 9,C 5) 1.0982 0.000207 -0.0004 1.0978 11. B(C 10,C 3) 1.4975 0.000096 0.0003 1.4978 12. B(C 11,C 10) 1.3442 0.000905 0.0001 1.3443 13. B(H 12,C 10) 1.1007 0.000076 -0.0002 1.1006 14. B(H 13,C 11) 1.0964 -0.000046 0.0001 1.0965 15. B(H 14,C 11) 1.0967 0.000252 -0.0005 1.0961 16. B(C 15,C 0) 1.4975 0.000099 0.0003 1.4978 17. B(C 16,C 15) 1.3442 0.000872 0.0001 1.3443 18. B(H 17,C 15) 1.1007 0.000066 -0.0002 1.1006 19. B(H 18,C 16) 1.0964 -0.000043 0.0001 1.0965 20. B(H 19,C 16) 1.0967 0.000239 -0.0005 1.0961 21. A(C 5,C 0,C 15) 123.42 0.001449 -0.36 123.05 22. A(C 1,C 0,C 15) 118.91 -0.001102 0.26 119.17 23. A(C 1,C 0,C 5) 117.67 -0.000365 0.11 117.77 24. A(C 2,C 1,H 6) 119.52 -0.000317 0.08 119.60 25. A(C 0,C 1,C 2) 121.47 0.000377 -0.10 121.37 26. A(C 0,C 1,H 6) 119.02 -0.000068 0.02 119.03 27. A(C 3,C 2,H 7) 119.82 0.000172 -0.05 119.77 28. A(C 1,C 2,H 7) 119.31 -0.000180 0.06 119.37 29. A(C 1,C 2,C 3) 120.87 0.000007 -0.01 120.86 30. A(C 2,C 3,C 4) 117.67 -0.000348 0.11 117.77 31. A(C 4,C 3,C 10) 118.92 -0.001026 0.26 119.18 32. A(C 2,C 3,C 10) 123.41 0.001343 -0.36 123.05 33. A(C 5,C 4,H 8) 119.52 -0.000309 0.08 119.60 34. A(C 3,C 4,H 8) 119.02 -0.000049 0.02 119.03 35. A(C 3,C 4,C 5) 121.47 0.000337 -0.10 121.37 36. A(C 4,C 5,H 9) 119.31 -0.000172 0.06 119.37 37. A(C 0,C 5,H 9) 119.82 0.000178 -0.05 119.77 38. A(C 0,C 5,C 4) 120.87 -0.000009 -0.01 120.86 39. A(C 11,C 10,H 12) 119.32 0.000935 -0.34 118.98 40. A(C 3,C 10,H 12) 113.93 -0.000803 0.49 114.42 41. A(C 3,C 10,C 11) 126.74 -0.000234 -0.15 126.59 42. A(H 13,C 11,H 14) 115.81 -0.000781 0.32 116.13 43. A(C 10,C 11,H 14) 122.55 -0.000207 0.08 122.62 44. A(C 10,C 11,H 13) 121.65 0.000982 -0.39 121.25 45. A(C 16,C 15,H 17) 119.32 0.000880 -0.34 118.98 46. A(C 0,C 15,H 17) 113.93 -0.000951 0.49 114.42 47. A(C 0,C 15,C 16) 126.75 -0.000001 -0.15 126.60 48. A(H 18,C 16,H 19) 115.81 -0.000763 0.32 116.13 49. A(C 15,C 16,H 19) 122.55 -0.000134 0.07 122.62 50. A(C 15,C 16,H 18) 121.65 0.000892 -0.39 121.25 51. D(H 6,C 1,C 0,C 5) -179.76 0.002645 -0.30 -180.07 52. D(C 2,C 1,C 0,C 15) 179.74 -0.003550 0.44 180.17 53. D(H 6,C 1,C 0,C 15) -0.09 -0.000758 0.13 0.05 54. D(C 2,C 1,C 0,C 5) 0.06 -0.000146 -0.00 0.06 55. D(H 7,C 2,C 1,H 6) -0.14 -0.001670 0.19 0.05 56. D(C 3,C 2,C 1,H 6) 179.79 -0.002269 0.27 180.06 57. D(C 3,C 2,C 1,C 0) -0.03 0.000535 -0.04 -0.07 58. D(H 7,C 2,C 1,C 0) -179.97 0.001135 -0.11 -180.08 59. D(C 10,C 3,C 2,H 7) -0.59 -0.006106 0.70 0.12 60. D(C 10,C 3,C 2,C 1) 179.48 -0.005503 0.63 180.11 61. D(C 4,C 3,C 2,H 7) 179.88 -0.001628 0.15 180.03 62. D(C 4,C 3,C 2,C 1) -0.05 -0.001025 0.08 0.02 63. D(H 8,C 4,C 3,C 2) 179.75 -0.002731 0.32 180.07 64. D(C 5,C 4,C 3,C 10) -179.44 0.005437 -0.61 -180.06 65. D(C 5,C 4,C 3,C 2) 0.11 0.001178 -0.08 0.03 66. D(H 8,C 4,C 3,C 10) 0.20 0.001528 -0.22 -0.02 67. D(H 9,C 5,C 4,H 8) 0.16 0.001699 -0.19 -0.03 68. D(C 0,C 5,C 4,H 8) -179.72 0.003096 -0.35 -180.07 69. D(C 0,C 5,C 4,C 3) -0.08 -0.000831 0.05 -0.04 70. D(H 9,C 5,C 0,C 15) 0.46 0.005273 -0.62 -0.16 71. D(H 9,C 5,C 0,C 1) -179.88 0.001695 -0.17 -180.05 72. D(H 9,C 5,C 4,C 3) 179.79 -0.002228 0.21 180.00 73. D(C 4,C 5,C 0,C 15) -179.66 0.003869 -0.46 -180.12 74. D(C 4,C 5,C 0,C 1) -0.00 0.000291 -0.01 -0.01 75. D(H 12,C 10,C 3,C 4) -3.04 -0.011598 2.84 -0.21 76. D(H 12,C 10,C 3,C 2) 177.43 -0.007071 2.28 179.71 77. D(C 11,C 10,C 3,C 4) 176.20 -0.020872 3.75 179.95 78. D(C 11,C 10,C 3,C 2) -3.32 -0.016344 3.19 -0.13 79. D(H 14,C 11,C 10,C 3) 0.25 0.001531 -0.26 -0.00 80. D(H 13,C 11,C 10,H 12) -0.39 -0.005147 0.50 0.11 81. D(H 13,C 11,C 10,C 3) -179.59 0.004587 -0.46 -180.06 82. D(H 14,C 11,C 10,H 12) 179.46 -0.008203 0.71 180.17 83. D(H 17,C 15,C 0,C 5) -177.14 0.008036 -2.42 -179.56 84. D(H 17,C 15,C 0,C 1) 3.21 0.011654 -2.88 0.33 85. D(C 16,C 15,C 0,C 5) 3.46 0.016235 -3.26 0.20 86. D(C 16,C 15,C 0,C 1) -176.20 0.019853 -3.71 -179.91 87. D(H 19,C 16,C 15,H 17) -179.50 0.008050 -0.70 -180.20 88. D(H 19,C 16,C 15,C 0) -0.12 -0.000555 0.18 0.06 89. D(H 18,C 16,C 15,H 17) 0.38 0.005240 -0.50 -0.13 90. D(H 18,C 16,C 15,C 0) 179.75 -0.003366 0.38 180.13 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435185 -0.048009 -0.001858 C 0.737944 1.192139 -0.003063 C -0.663505 1.241610 -0.001026 C -1.435222 0.047921 0.000867 C -0.737985 -1.192233 0.001127 C 0.663472 -1.241704 0.000159 H 1.314082 2.127822 -0.003538 H -1.167792 2.216695 -0.000728 H -1.314125 -2.127914 0.001467 H 1.167761 -2.216788 0.000330 C -2.933065 0.043528 0.000730 C -3.737646 1.120486 0.001401 H -3.385185 -0.959899 -0.002814 H -4.829053 1.015186 0.000345 H -3.351697 2.146416 0.002196 C 2.933027 -0.043513 -0.000244 C 3.737728 -1.120382 -0.000601 H 3.385047 0.959951 0.005611 H 4.829118 -1.014952 0.002749 H 3.351909 -2.146359 -0.003110 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712106 -0.090724 -0.003511 1 C 6.0000 0 12.011 1.394513 2.252816 -0.005788 2 C 6.0000 0 12.011 -1.253842 2.346302 -0.001940 3 C 6.0000 0 12.011 -2.712177 0.090557 0.001638 4 C 6.0000 0 12.011 -1.394589 -2.252994 0.002130 5 C 6.0000 0 12.011 1.253781 -2.346481 0.000300 6 H 1.0000 0 1.008 2.483256 4.021000 -0.006686 7 H 1.0000 0 1.008 -2.206807 4.188947 -0.001375 8 H 1.0000 0 1.008 -2.483336 -4.021175 0.002771 9 H 1.0000 0 1.008 2.206749 -4.189123 0.000623 10 C 6.0000 0 12.011 -5.542691 0.082257 0.001379 11 C 6.0000 0 12.011 -7.063127 2.117412 0.002648 12 H 1.0000 0 1.008 -6.397073 -1.813947 -0.005317 13 H 1.0000 0 1.008 -9.125588 1.918423 0.000653 14 H 1.0000 0 1.008 -6.333789 4.056139 0.004150 15 C 6.0000 0 12.011 5.542618 -0.082227 -0.000461 16 C 6.0000 0 12.011 7.063283 -2.117215 -0.001137 17 H 1.0000 0 1.008 6.396812 1.814044 0.010603 18 H 1.0000 0 1.008 9.125710 -1.917982 0.005196 19 H 1.0000 0 1.008 6.334191 -4.056031 -0.005876 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422713 0.000 0.000 C 2 1 0 1.402323 121.367 0.000 C 3 2 1 1.421423 120.861 359.932 C 4 3 2 1.422716 117.772 0.023 C 5 4 3 1.402330 121.367 0.028 H 2 1 3 1.098835 119.032 179.874 H 3 2 1 1.097769 119.368 179.921 H 5 4 3 1.098834 119.032 180.066 H 6 5 4 1.097769 119.369 180.004 C 4 3 2 1.497850 123.051 180.107 C 11 4 3 1.344317 126.595 359.866 H 11 4 3 1.100587 114.423 179.705 H 12 11 4 1.096476 121.252 179.946 H 12 11 4 1.096125 122.621 0.000 C 1 2 3 1.497850 119.174 180.171 C 16 1 2 1.344318 126.597 180.086 H 16 1 2 1.100589 114.422 0.328 H 17 16 1 1.096475 121.251 180.126 H 17 16 1 1.096126 122.622 0.058 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688538 0.000 0.000 C 2 1 0 2.650007 121.367 0.000 C 3 2 1 2.686101 120.861 359.932 C 4 3 2 2.688545 117.772 0.023 C 5 4 3 2.650019 121.367 0.028 H 2 1 3 2.076497 119.032 179.874 H 3 2 1 2.074484 119.368 179.921 H 5 4 3 2.076496 119.032 180.066 H 6 5 4 2.074483 119.369 180.004 C 4 3 2 2.830526 123.051 180.107 C 11 4 3 2.540391 126.595 359.866 H 11 4 3 2.079808 114.423 179.705 H 12 11 4 2.072039 121.252 179.946 H 12 11 4 2.071376 122.621 0.000 C 1 2 3 2.830526 119.174 180.171 C 16 1 2 2.540394 126.597 180.086 H 16 1 2 2.079811 114.422 0.328 H 17 16 1 2.072038 121.251 180.126 H 17 16 1 2.071377 122.622 0.058 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22547 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22547 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.20 (73.67%) Average number of large shells per batch ... 20.57 (76.09%) Average number of large basis fcns per batch ... 34.36 (77.74%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.95, 5.24 au Time for grid setup = 0.593 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0483746746 0.000000000000 0.00803609 0.00044794 0.0110347 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04877794 -0.0004032650 0.000670 0.000670 0.018751 0.001046 *** Restarting incremental Fock matrix formation *** 2 -382.04981598 -0.0010380417 0.000057 0.000560 0.000587 0.000034 3 -382.04981580 0.0000001859 0.000154 0.000728 0.000850 0.000043 4 -382.04981564 0.0000001566 0.000185 0.001307 0.001492 0.000064 5 -382.04981443 0.0000012098 0.000353 0.001097 0.001304 0.000074 6 -382.04981492 -0.0000004916 0.000260 0.002123 0.001886 0.000125 7 -382.04981214 0.0000027850 0.000409 0.001646 0.002151 0.000101 8 -382.04981520 -0.0000030661 0.000201 0.001339 0.001406 0.000096 9 -382.04981355 0.0000016553 0.000320 0.001657 0.001684 0.000079 10 -382.04981577 -0.0000022196 0.000117 0.001027 0.002266 0.000078 11 -382.04981450 0.0000012693 0.000235 0.000735 0.001441 0.000056 12 -382.04981609 -0.0000015904 0.000056 0.000379 0.000488 0.000025 13 -382.04981596 0.0000001232 0.000080 0.000355 0.000395 0.000020 14 -382.04981611 -0.0000001439 0.000033 0.000384 0.000376 0.000021 15 -382.04981600 0.0000001092 0.000088 0.000255 0.000263 0.000015 16 -382.04981613 -0.0000001315 0.000015 0.000096 0.000095 0.000006 17 -382.04981612 0.0000000114 0.000027 0.000054 0.000069 0.000004 18 -382.04981613 -0.0000000138 0.000005 0.000026 0.000042 0.000002 19 -382.04981613 0.0000000009 0.000007 0.000016 0.000026 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87144 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.10%) Average number of basis functions per batch ... 40.81 (68.02%) Average number of large shells per batch ... 18.29 (73.64%) Average number of large basis fcns per batch ... 30.87 (75.64%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000964644 Integrated number of electrons ... 70.000128279 Previous integrated no of electrons ... 69.996882365 Total Energy : -382.05078078 Eh -10396.13027 eV Last Energy change ... -1.2911e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4602e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 41 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050780777 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000070670 -0.000021806 -0.000612117 2 C : -0.000039771 0.000005005 -0.001083716 3 C : 0.000043499 -0.000018716 0.000099293 4 C : -0.000071518 0.000006884 0.000579546 5 C : 0.000036406 -0.000007231 0.000364974 6 C : -0.000039406 0.000016155 0.000316620 7 H : -0.000004425 0.000002192 -0.000040320 8 H : 0.000005248 0.000008806 0.000034762 9 H : 0.000004483 -0.000001843 0.000034775 10 H : -0.000006336 -0.000007894 0.000014082 11 C : -0.000022115 0.000078395 0.000053713 12 C : -0.000013045 -0.000098070 0.000358964 13 H : 0.000043867 -0.000021899 -0.000409922 14 H : -0.000003205 0.000049799 -0.000126377 15 H : 0.000008870 0.000000689 0.000086806 16 C : 0.000006432 -0.000082904 -0.000175525 17 C : 0.000027964 0.000106695 -0.000278347 18 H : -0.000054755 0.000026240 0.000675049 19 H : 0.000000219 -0.000035101 0.000389982 20 H : 0.000006884 -0.000005325 -0.000282287 Norm of the cartesian gradient ... 0.001820711 RMS gradient ... 0.000235053 MAX gradient ... 0.001083716 ------- TIMINGS ------- Total SCF gradient time ... 13.181 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.704 sec ( 66.0%) XC gradient .... 3.355 sec ( 25.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050780777 Eh Current gradient norm .... 0.001820711 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996244700 Lowest eigenvalues of augmented Hessian: -0.000161652 0.018015032 0.019721723 0.022081185 0.023981212 Length of the computed step .... 0.086908691 The final length of the internal step .... 0.086908691 Converting the step to cartesian space: Initial RMS(Int)= 0.0091609804 Transforming coordinates: Iter 0: RMS(Cart)= 0.0178330082 RMS(Int)= 2.5594771690 Iter 1: RMS(Cart)= 0.0002817113 RMS(Int)= 0.0001793435 Iter 2: RMS(Cart)= 0.0000067535 RMS(Int)= 0.0000038804 Iter 3: RMS(Cart)= 0.0000002231 RMS(Int)= 0.0000001702 Iter 4: RMS(Cart)= 0.0000000059 RMS(Int)= 0.0000000042 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00724842 0.00000500 NO RMS gradient 0.00021276 0.00010000 NO MAX gradient 0.00094495 0.00030000 NO RMS step 0.00916098 0.00200000 NO MAX step 0.04429620 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 2.54 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000012 -0.0001 1.4227 2. B(C 2,C 1) 1.4023 -0.000038 0.0000 1.4024 3. B(C 3,C 2) 1.4214 -0.000005 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000034 -0.0001 1.4226 5. B(C 5,C 0) 1.4214 0.000017 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000005 0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000005 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000004 -0.0000 1.0978 11. B(C 10,C 3) 1.4978 -0.000017 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000029 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000001 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000002 0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000006 -0.0000 1.0961 16. B(C 15,C 0) 1.4978 -0.000015 0.0000 1.4979 17. B(C 16,C 15) 1.3443 -0.000027 0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000003 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000003 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000006 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.05 0.000114 -0.03 123.02 22. A(C 1,C 0,C 15) 119.17 -0.000084 0.02 119.20 23. A(C 1,C 0,C 5) 117.77 -0.000031 0.01 117.78 24. A(C 2,C 1,H 6) 119.60 -0.000019 0.01 119.61 25. A(C 0,C 1,C 2) 121.37 0.000030 -0.01 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000012 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000003 -0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000018 0.01 119.37 29. A(C 1,C 2,C 3) 120.86 0.000015 -0.00 120.86 30. A(C 2,C 3,C 4) 117.77 -0.000032 0.01 117.78 31. A(C 4,C 3,C 10) 119.18 0.000027 0.01 119.18 32. A(C 2,C 3,C 10) 123.05 0.000004 -0.01 123.04 33. A(C 5,C 4,H 8) 119.60 -0.000012 0.01 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000005 0.00 119.03 35. A(C 3,C 4,C 5) 121.37 0.000017 -0.01 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000011 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000011 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000000 -0.00 120.86 39. A(C 11,C 10,H 12) 118.98 0.000053 -0.02 118.96 40. A(C 3,C 10,H 12) 114.42 -0.000047 0.03 114.45 41. A(C 3,C 10,C 11) 126.59 -0.000006 -0.01 126.59 42. A(H 13,C 11,H 14) 116.13 -0.000031 0.02 116.15 43. A(C 10,C 11,H 14) 122.62 -0.000048 0.01 122.63 44. A(C 10,C 11,H 13) 121.25 0.000079 -0.03 121.22 45. A(C 16,C 15,H 17) 118.98 0.000011 -0.02 118.96 46. A(C 0,C 15,H 17) 114.42 -0.000114 0.04 114.46 47. A(C 0,C 15,C 16) 126.60 0.000102 -0.02 126.57 48. A(H 18,C 16,H 19) 116.13 -0.000031 0.02 116.15 49. A(C 15,C 16,H 19) 122.62 -0.000016 0.01 122.63 50. A(C 15,C 16,H 18) 121.25 0.000046 -0.03 121.22 51. D(H 6,C 1,C 0,C 5) 179.94 -0.000034 0.31 180.24 52. D(C 2,C 1,C 0,C 15) -179.83 0.000629 -1.77 -181.60 53. D(H 6,C 1,C 0,C 15) 0.05 0.000333 -0.97 -0.93 54. D(C 2,C 1,C 0,C 5) 0.06 0.000262 -0.49 -0.43 55. D(H 7,C 2,C 1,H 6) 0.05 0.000151 -0.45 -0.41 56. D(C 3,C 2,C 1,H 6) -179.94 0.000108 -0.42 -180.36 57. D(C 3,C 2,C 1,C 0) -0.07 -0.000189 0.37 0.31 58. D(H 7,C 2,C 1,C 0) 179.92 -0.000147 0.34 180.26 59. D(C 10,C 3,C 2,H 7) 0.12 0.000111 -0.65 -0.53 60. D(C 10,C 3,C 2,C 1) -179.89 0.000154 -0.68 -180.58 61. D(C 4,C 3,C 2,H 7) -179.97 -0.000039 0.01 -179.95 62. D(C 4,C 3,C 2,C 1) 0.02 0.000003 -0.02 0.00 63. D(H 8,C 4,C 3,C 2) -179.93 0.000022 -0.21 -180.14 64. D(C 5,C 4,C 3,C 10) 179.95 -0.000042 0.45 180.39 65. D(C 5,C 4,C 3,C 2) 0.03 0.000102 -0.22 -0.19 66. D(H 8,C 4,C 3,C 10) -0.01 -0.000123 0.46 0.44 67. D(H 9,C 5,C 4,H 8) -0.03 -0.000130 0.40 0.37 68. D(C 0,C 5,C 4,H 8) 179.93 0.000057 0.09 180.02 69. D(C 0,C 5,C 4,C 3) -0.03 -0.000024 0.10 0.07 70. D(H 9,C 5,C 0,C 15) -0.16 -0.000351 1.22 1.06 71. D(H 9,C 5,C 0,C 1) 179.95 0.000032 -0.06 179.89 72. D(H 9,C 5,C 4,C 3) -180.00 -0.000211 0.42 -179.58 73. D(C 4,C 5,C 0,C 15) 179.88 -0.000538 1.53 181.41 74. D(C 4,C 5,C 0,C 1) -0.01 -0.000156 0.25 0.24 75. D(H 12,C 10,C 3,C 4) -0.21 -0.000372 0.39 0.18 76. D(H 12,C 10,C 3,C 2) 179.71 -0.000525 1.05 180.76 77. D(C 11,C 10,C 3,C 4) 179.95 -0.000241 -0.29 179.66 78. D(C 11,C 10,C 3,C 2) -0.13 -0.000394 0.37 0.24 79. D(H 14,C 11,C 10,C 3) -0.00 -0.000133 0.36 0.35 80. D(H 13,C 11,C 10,H 12) 0.11 -0.000068 -0.20 -0.09 81. D(H 13,C 11,C 10,C 3) 179.95 -0.000204 0.54 180.48 82. D(H 14,C 11,C 10,H 12) -179.84 0.000003 -0.38 -180.22 83. D(H 17,C 15,C 0,C 5) -179.56 0.000945 -2.54 -182.09 84. D(H 17,C 15,C 0,C 1) 0.33 0.000558 -1.26 -0.93 85. D(C 16,C 15,C 0,C 5) 0.20 0.000523 -1.30 -1.09 86. D(C 16,C 15,C 0,C 1) -179.91 0.000135 -0.02 -179.93 87. D(H 19,C 16,C 15,H 17) 179.81 0.000016 0.48 180.29 88. D(H 19,C 16,C 15,C 0) 0.06 0.000456 -0.86 -0.81 89. D(H 18,C 16,C 15,H 17) -0.13 0.000150 0.22 0.09 90. D(H 18,C 16,C 15,C 0) -179.87 0.000590 -1.12 -181.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435205 -0.047482 0.019587 C 0.737822 1.192528 0.020458 C -0.663599 1.241672 0.005033 C -1.434931 0.047785 -0.005299 C -0.737602 -1.192214 0.000617 C 0.663825 -1.241347 0.012102 H 1.313825 2.128292 0.022356 H -1.168185 2.216578 0.001773 H -1.313576 -2.127983 -0.004860 H 1.168444 -2.216239 0.009337 C -2.932818 0.043351 -0.008999 C -3.737321 1.120423 -0.007901 H -3.385462 -0.959826 -0.003643 H -4.828674 1.014628 -0.003113 H -3.351496 2.146372 -0.009586 C 2.932977 -0.043308 0.000717 C 3.737002 -1.120724 -0.004346 H 3.385585 0.959497 -0.027639 H 4.828014 -1.015653 -0.034719 H 3.350965 -2.146350 0.018124 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712144 -0.089728 0.037015 1 C 6.0000 0 12.011 1.394282 2.253550 0.038660 2 C 6.0000 0 12.011 -1.254020 2.346421 0.009511 3 C 6.0000 0 12.011 -2.711626 0.090300 -0.010013 4 C 6.0000 0 12.011 -1.393865 -2.252957 0.001165 5 C 6.0000 0 12.011 1.254447 -2.345807 0.022869 6 H 1.0000 0 1.008 2.482770 4.021890 0.042248 7 H 1.0000 0 1.008 -2.207550 4.188726 0.003351 8 H 1.0000 0 1.008 -2.482298 -4.021305 -0.009183 9 H 1.0000 0 1.008 2.208040 -4.188085 0.017644 10 C 6.0000 0 12.011 -5.542224 0.081921 -0.017006 11 C 6.0000 0 12.011 -7.062514 2.117292 -0.014931 12 H 1.0000 0 1.008 -6.397597 -1.813808 -0.006884 13 H 1.0000 0 1.008 -9.124872 1.917369 -0.005882 14 H 1.0000 0 1.008 -6.333410 4.056055 -0.018116 15 C 6.0000 0 12.011 5.542523 -0.081839 0.001355 16 C 6.0000 0 12.011 7.061911 -2.117862 -0.008212 17 H 1.0000 0 1.008 6.397829 1.813186 -0.052231 18 H 1.0000 0 1.008 9.123624 -1.919305 -0.065610 19 H 1.0000 0 1.008 6.332407 -4.056015 0.034249 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422662 0.000 0.000 C 2 1 0 1.402367 121.359 0.000 C 3 2 1 1.421417 120.859 0.317 C 4 3 2 1.422638 117.780 0.000 C 5 4 3 1.402334 121.361 359.808 H 2 1 3 1.098835 119.032 180.666 H 3 2 1 1.097752 119.373 180.266 H 5 4 3 1.098836 119.034 179.863 H 6 5 4 1.097753 119.372 180.423 C 4 3 2 1.497899 123.035 179.413 C 11 4 3 1.344362 126.587 0.241 H 11 4 3 1.100581 114.454 180.775 H 12 11 4 1.096480 121.220 180.475 H 12 11 4 1.096100 122.633 0.346 C 1 2 3 1.497897 119.192 178.433 C 16 1 2 1.344362 126.572 180.096 H 16 1 2 1.100579 114.461 359.070 H 17 16 1 1.096480 121.225 179.013 H 17 16 1 1.096101 122.629 359.206 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688442 0.000 0.000 C 2 1 0 2.650090 121.359 0.000 C 3 2 1 2.686089 120.859 0.317 C 4 3 2 2.688396 117.780 0.000 C 5 4 3 2.650028 121.361 359.808 H 2 1 3 2.076498 119.032 180.666 H 3 2 1 2.074450 119.373 180.266 H 5 4 3 2.076498 119.034 179.863 H 6 5 4 2.074453 119.372 180.423 C 4 3 2 2.830619 123.035 179.413 C 11 4 3 2.540477 126.587 0.241 H 11 4 3 2.079797 114.454 180.775 H 12 11 4 2.072046 121.220 180.475 H 12 11 4 2.071329 122.633 0.346 C 1 2 3 2.830615 119.192 178.433 C 16 1 2 2.540476 126.572 180.096 H 16 1 2 2.079794 114.461 359.070 H 17 16 1 2.072047 121.225 179.013 H 17 16 1 2.071331 122.629 359.206 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22550 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22550 Total number of batches ... 363 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.19 (73.65%) Average number of large shells per batch ... 20.51 (75.89%) Average number of large basis fcns per batch ... 34.32 (77.66%) Maximum spatial batch extension ... 19.12, 20.50, 25.62 au Average spatial batch extension ... 3.23, 3.95, 5.34 au Time for grid setup = 0.603 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04946816 -382.0494681614 0.001958 0.001958 0.010552 0.000597 *** Restarting incremental Fock matrix formation *** 1 -382.04881488 0.0006532850 0.000006 0.000064 0.000085 0.000005 2 -382.04881487 0.0000000071 0.000023 0.000071 0.000095 0.000005 3 -382.04881487 -0.0000000035 0.000021 0.000242 0.000235 0.000011 4 -382.04881483 0.0000000418 0.000074 0.000187 0.000226 0.000011 5 -382.04881486 -0.0000000315 0.000025 0.000311 0.000375 0.000020 6 -382.04881477 0.0000000939 0.000056 0.000286 0.000404 0.000016 7 -382.04881487 -0.0000001041 0.000016 0.000118 0.000136 0.000011 8 -382.04881484 0.0000000371 0.000049 0.000091 0.000111 0.000008 9 -382.04881488 -0.0000000412 0.000010 0.000139 0.000213 0.000007 10 -382.04881486 0.0000000161 0.000025 0.000106 0.000167 0.000006 11 -382.04881488 -0.0000000178 0.000003 0.000025 0.000025 0.000002 12 -382.04881488 0.0000000008 0.000005 0.000021 0.000021 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87127 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87127 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4356 Average number of shells per batch ... 24.86 (62.14%) Average number of basis functions per batch ... 40.84 (68.07%) Average number of large shells per batch ... 18.34 (73.77%) Average number of large basis fcns per batch ... 30.91 (75.70%) Maximum spatial batch extension ... 16.99, 17.92, 23.20 au Average spatial batch extension ... 2.26, 2.43, 2.79 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000959098 Integrated number of electrons ... 70.000128341 Previous integrated no of electrons ... 69.996892997 Total Energy : -382.04977398 Eh -10396.10288 eV Last Energy change ... -8.5083e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2373e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 29 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.049773976 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000053697 0.000023281 0.006317786 2 C : -0.000038668 -0.000008664 0.005586798 3 C : 0.000006877 -0.000002269 -0.001852983 4 C : 0.000024900 -0.000001004 -0.004705168 5 C : 0.000011331 0.000019760 -0.001441431 6 C : -0.000015370 0.000004849 0.001846377 7 H : -0.000002770 0.000003513 0.000138142 8 H : 0.000003800 -0.000001681 -0.000360905 9 H : 0.000006955 -0.000001031 -0.000617770 10 H : 0.000004241 0.000002101 -0.000341080 11 C : 0.000055344 0.000003842 -0.001953257 12 C : -0.000031391 0.000009973 0.000271508 13 H : 0.000004233 -0.000012416 0.000658253 14 H : 0.000000245 -0.000037392 0.000551607 15 H : -0.000025388 0.000005830 -0.000184834 16 C : 0.000003151 0.000156456 0.001793803 17 C : 0.000068437 -0.000093306 -0.001527567 18 H : -0.000030916 -0.000088829 -0.003263347 19 H : -0.000103369 -0.000043400 -0.003482592 20 H : 0.000005228 0.000059796 0.002566801 Norm of the cartesian gradient ... 0.011936796 RMS gradient ... 0.001541034 MAX gradient ... 0.006317786 ------- TIMINGS ------- Total SCF gradient time ... 13.249 sec One electron gradient .... 0.173 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.702 sec ( 65.7%) XC gradient .... 3.475 sec ( 26.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.049773976 Eh Current gradient norm .... 0.011936796 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997450649 Lowest eigenvalues of augmented Hessian: -0.001059883 0.017413029 0.021813029 0.023332966 0.023832858 Length of the computed step .... 0.071542057 The final length of the internal step .... 0.071542057 Converting the step to cartesian space: Initial RMS(Int)= 0.0075411950 Transforming coordinates: Iter 0: RMS(Cart)= 0.0194411992 RMS(Int)= 1.7488289160 Iter 1: RMS(Cart)= 0.0002740853 RMS(Int)= 0.0001685696 Iter 2: RMS(Cart)= 0.0000061752 RMS(Int)= 0.0000030045 Iter 3: RMS(Cart)= 0.0000001911 RMS(Int)= 0.0000001440 Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000029 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00100680 0.00000500 NO RMS gradient 0.00165837 0.00010000 NO MAX gradient 0.00649646 0.00030000 NO RMS step 0.00754119 0.00200000 NO MAX step 0.03535340 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 2.03 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000023 -0.0000 1.4227 2. B(C 2,C 1) 1.4024 0.000093 -0.0000 1.4024 3. B(C 3,C 2) 1.4214 0.000059 -0.0000 1.4214 4. B(C 4,C 3) 1.4226 -0.000036 0.0000 1.4226 5. B(C 5,C 0) 1.4214 -0.000053 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000066 0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000003 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000002 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000000 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000000 0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000004 0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000022 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000012 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000006 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000001 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 -0.000005 0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000060 -0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000008 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000009 0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000004 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.02 -0.000409 0.01 123.03 22. A(C 1,C 0,C 15) 119.19 0.000251 -0.00 119.19 23. A(C 1,C 0,C 5) 117.78 0.000083 0.00 117.78 24. A(C 2,C 1,H 6) 119.60 0.000016 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000107 0.00 121.36 26. A(C 0,C 1,H 6) 119.03 0.000064 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000001 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 0.000000 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 -0.000000 -0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000008 0.00 117.78 31. A(C 4,C 3,C 10) 119.18 -0.000165 0.00 119.19 32. A(C 2,C 3,C 10) 123.03 0.000147 -0.00 123.03 33. A(C 5,C 4,H 8) 119.61 -0.000008 0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000006 0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000014 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000012 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000009 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000011 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000078 0.00 118.96 40. A(C 3,C 10,H 12) 114.45 -0.000098 0.00 114.46 41. A(C 3,C 10,C 11) 126.59 0.000166 -0.00 126.58 42. A(H 13,C 11,H 14) 116.15 0.000007 0.00 116.15 43. A(C 10,C 11,H 14) 122.63 0.000059 0.00 122.63 44. A(C 10,C 11,H 13) 121.22 -0.000066 -0.00 121.22 45. A(C 16,C 15,H 17) 118.96 0.000061 -0.00 118.96 46. A(C 0,C 15,H 17) 114.46 0.000077 0.00 114.46 47. A(C 0,C 15,C 16) 126.57 -0.000202 0.00 126.58 48. A(H 18,C 16,H 19) 116.15 0.000046 0.00 116.15 49. A(C 15,C 16,H 19) 122.63 -0.000081 0.00 122.63 50. A(C 15,C 16,H 18) 121.22 0.000032 -0.00 121.22 51. D(H 6,C 1,C 0,C 5) -179.77 0.000431 -0.18 -179.95 52. D(C 2,C 1,C 0,C 15) 178.43 -0.006487 1.62 180.06 53. D(H 6,C 1,C 0,C 15) -0.90 -0.003685 1.01 0.11 54. D(C 2,C 1,C 0,C 5) -0.44 -0.002371 0.44 0.00 55. D(H 7,C 2,C 1,H 6) -0.40 -0.001333 0.32 -0.09 56. D(C 3,C 2,C 1,H 6) 179.65 -0.001974 0.51 180.16 57. D(C 3,C 2,C 1,C 0) 0.32 0.000844 -0.11 0.21 58. D(H 7,C 2,C 1,C 0) -179.73 0.001485 -0.30 -180.03 59. D(C 10,C 3,C 2,H 7) -0.54 -0.000854 0.21 -0.33 60. D(C 10,C 3,C 2,C 1) 179.41 -0.000210 0.01 179.43 61. D(C 4,C 3,C 2,H 7) -179.95 0.000226 -0.04 -179.99 62. D(C 4,C 3,C 2,C 1) 0.00 0.000870 -0.24 -0.24 63. D(H 8,C 4,C 3,C 2) 179.86 -0.000148 0.00 179.86 64. D(C 5,C 4,C 3,C 10) -179.62 0.000019 0.01 -179.62 65. D(C 5,C 4,C 3,C 2) -0.19 -0.001016 0.24 0.05 66. D(H 8,C 4,C 3,C 10) 0.43 0.000888 -0.23 0.20 67. D(H 9,C 5,C 4,H 8) 0.37 0.001367 -0.34 0.03 68. D(C 0,C 5,C 4,H 8) -179.99 -0.001426 0.34 -179.65 69. D(C 0,C 5,C 4,C 3) 0.06 -0.000553 0.10 0.16 70. D(H 9,C 5,C 0,C 15) 1.06 0.003692 -0.99 0.08 71. D(H 9,C 5,C 0,C 1) 179.89 -0.000585 0.24 180.13 72. D(H 9,C 5,C 4,C 3) -179.58 0.002240 -0.57 -180.15 73. D(C 4,C 5,C 0,C 15) -178.58 0.006496 -1.66 -180.24 74. D(C 4,C 5,C 0,C 1) 0.25 0.002219 -0.44 -0.19 75. D(H 12,C 10,C 3,C 4) 0.18 0.000059 0.15 0.32 76. D(H 12,C 10,C 3,C 2) -179.22 0.001152 -0.11 -179.34 77. D(C 11,C 10,C 3,C 4) 179.64 -0.001065 0.36 180.00 78. D(C 11,C 10,C 3,C 2) 0.24 0.000028 0.10 0.34 79. D(H 14,C 11,C 10,C 3) 0.35 0.000720 -0.12 0.22 80. D(H 13,C 11,C 10,H 12) -0.08 0.000044 0.03 -0.05 81. D(H 13,C 11,C 10,C 3) -179.52 0.001214 -0.18 -179.70 82. D(H 14,C 11,C 10,H 12) 179.79 -0.000449 0.08 179.87 83. D(H 17,C 15,C 0,C 5) 177.88 -0.005963 2.03 179.90 84. D(H 17,C 15,C 0,C 1) -0.93 -0.001626 0.79 -0.14 85. D(C 16,C 15,C 0,C 5) -1.10 -0.001676 1.14 0.05 86. D(C 16,C 15,C 0,C 1) -179.90 0.002660 -0.09 -180.00 87. D(H 19,C 16,C 15,H 17) -179.73 0.000017 -0.14 -179.87 88. D(H 19,C 16,C 15,C 0) -0.79 -0.004443 0.77 -0.02 89. D(H 18,C 16,C 15,H 17) 0.08 -0.000998 -0.02 0.07 90. D(H 18,C 16,C 15,C 0) 179.01 -0.005457 0.90 179.91 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435156 -0.047534 -0.002215 C 0.737793 1.192480 -0.002277 C -0.663699 1.241613 -0.006651 C -1.435072 0.047709 -0.006713 C -0.737715 -1.192295 -0.007368 C 0.663767 -1.241412 -0.006855 H 1.313798 2.128242 0.000315 H -1.168312 2.216511 -0.005970 H -1.313710 -2.128065 -0.005214 H 1.168372 -2.216313 -0.004848 C -2.932945 0.043347 0.001309 C -3.737345 1.120499 0.003048 H -3.385638 -0.959763 0.011900 H -4.828664 1.014812 0.013936 H -3.351460 2.146395 -0.005023 C 2.933037 -0.043347 0.003786 C 3.737149 -1.120711 0.004639 H 3.386014 0.959692 0.005237 H 4.828553 -1.015352 0.007812 H 3.350920 -2.146505 0.001153 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712052 -0.089827 -0.004187 1 C 6.0000 0 12.011 1.394227 2.253460 -0.004303 2 C 6.0000 0 12.011 -1.254210 2.346308 -0.012569 3 C 6.0000 0 12.011 -2.711892 0.090156 -0.012686 4 C 6.0000 0 12.011 -1.394079 -2.253110 -0.013923 5 C 6.0000 0 12.011 1.254338 -2.345928 -0.012953 6 H 1.0000 0 1.008 2.482718 4.021794 0.000595 7 H 1.0000 0 1.008 -2.207789 4.188598 -0.011282 8 H 1.0000 0 1.008 -2.482552 -4.021460 -0.009853 9 H 1.0000 0 1.008 2.207903 -4.188224 -0.009162 10 C 6.0000 0 12.011 -5.542462 0.081914 0.002474 11 C 6.0000 0 12.011 -7.062559 2.117436 0.005759 12 H 1.0000 0 1.008 -6.397929 -1.813690 0.022488 13 H 1.0000 0 1.008 -9.124853 1.917716 0.026335 14 H 1.0000 0 1.008 -6.333342 4.056098 -0.009492 15 C 6.0000 0 12.011 5.542637 -0.081915 0.007155 16 C 6.0000 0 12.011 7.062189 -2.117836 0.008767 17 H 1.0000 0 1.008 6.398640 1.813554 0.009897 18 H 1.0000 0 1.008 9.124643 -1.918738 0.014762 19 H 1.0000 0 1.008 6.332321 -4.056307 0.002178 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422656 0.000 0.000 C 2 1 0 1.402360 121.360 0.000 C 3 2 1 1.421416 120.858 0.210 C 4 3 2 1.422644 117.781 359.765 C 5 4 3 1.402343 121.360 0.052 H 2 1 3 1.098835 119.033 180.052 H 3 2 1 1.097752 119.374 179.965 H 5 4 3 1.098836 119.034 179.868 H 6 5 4 1.097753 119.373 179.848 C 4 3 2 1.497901 123.032 179.426 C 11 4 3 1.344366 126.585 0.338 H 11 4 3 1.100579 114.458 180.669 H 12 11 4 1.096479 121.219 180.293 H 12 11 4 1.096100 122.633 0.221 C 1 2 3 1.497899 119.192 180.054 C 16 1 2 1.344362 126.576 180.000 H 16 1 2 1.100581 114.464 359.853 H 17 16 1 1.096482 121.223 179.913 H 17 16 1 1.096102 122.631 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688430 0.000 0.000 C 2 1 0 2.650077 121.360 0.000 C 3 2 1 2.686086 120.858 0.210 C 4 3 2 2.688407 117.781 359.765 C 5 4 3 2.650043 121.360 0.052 H 2 1 3 2.076497 119.033 180.052 H 3 2 1 2.074451 119.374 179.965 H 5 4 3 2.076499 119.034 179.868 H 6 5 4 2.074453 119.373 179.848 C 4 3 2 2.830623 123.032 179.426 C 11 4 3 2.540483 126.585 0.338 H 11 4 3 2.079792 114.458 180.669 H 12 11 4 2.072045 121.219 180.293 H 12 11 4 2.071328 122.633 0.221 C 1 2 3 2.830619 119.192 180.054 C 16 1 2 2.540476 126.576 180.000 H 16 1 2 2.079796 114.464 359.853 H 17 16 1 2.072051 121.223 179.913 H 17 16 1 2.071332 122.631 0.000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22549 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22549 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.21 (73.68%) Average number of large shells per batch ... 20.57 (76.10%) Average number of large basis fcns per batch ... 34.39 (77.78%) Maximum spatial batch extension ... 18.96, 20.50, 25.60 au Average spatial batch extension ... 3.24, 3.93, 5.24 au Time for grid setup = 0.755 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04963293 -382.0496329291 0.002593 0.002593 0.010606 0.000561 *** Restarting incremental Fock matrix formation *** 1 -382.04970167 -0.0000687363 0.000007 0.000072 0.000137 0.000005 2 -382.04970165 0.0000000147 0.000036 0.000083 0.000161 0.000005 3 -382.04970166 -0.0000000128 0.000018 0.000209 0.000202 0.000011 4 -382.04970160 0.0000000631 0.000063 0.000155 0.000184 0.000009 5 -382.04970167 -0.0000000658 0.000006 0.000107 0.000107 0.000006 6 -382.04970165 0.0000000142 0.000032 0.000093 0.000110 0.000005 7 -382.04970167 -0.0000000150 0.000005 0.000059 0.000073 0.000004 8 -382.04970166 0.0000000049 0.000015 0.000058 0.000082 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87137 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87137 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.09%) Average number of basis functions per batch ... 40.82 (68.03%) Average number of large shells per batch ... 18.31 (73.73%) Average number of large basis fcns per batch ... 30.90 (75.71%) Maximum spatial batch extension ... 17.34, 20.21, 23.14 au Average spatial batch extension ... 2.29, 2.45, 2.81 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000962796 Integrated number of electrons ... 70.000127040 Previous integrated no of electrons ... 69.996888722 Total Energy : -382.05066446 Eh -10396.12711 eV Last Energy change ... -5.2856e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8242e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 22 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050664463 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000012661 0.000020599 0.000269840 2 C : 0.000001646 -0.000020234 0.001348347 3 C : -0.000013046 0.000002385 -0.001682459 4 C : 0.000015338 -0.000006797 -0.001531960 5 C : -0.000001055 0.000022801 -0.000535843 6 C : 0.000006315 0.000014012 -0.001631233 7 H : 0.000000877 -0.000000109 0.000285503 8 H : -0.000001234 -0.000004522 0.000103032 9 H : -0.000000245 -0.000001123 0.000259566 10 H : 0.000003760 0.000001961 0.000257311 11 C : 0.000026078 -0.000018709 -0.000390458 12 C : -0.000037964 0.000017006 0.000491579 13 H : 0.000005866 0.000008650 0.001212575 14 H : 0.000016378 -0.000031006 0.001249729 15 H : -0.000012943 -0.000008847 -0.000924398 16 C : 0.000007567 0.000036509 0.000718973 17 C : -0.000006615 -0.000028450 0.000399839 18 H : 0.000028907 -0.000011639 0.000145801 19 H : 0.000003071 -0.000006908 0.000359730 20 H : -0.000029956 0.000014277 -0.000405454 Norm of the cartesian gradient ... 0.003940277 RMS gradient ... 0.000508688 MAX gradient ... 0.001682459 ------- TIMINGS ------- Total SCF gradient time ... 13.582 sec One electron gradient .... 0.170 sec ( 1.3%) Prescreening matrices .... 0.035 sec ( 0.3%) Two electron gradient .... 9.006 sec ( 66.3%) XC gradient .... 3.491 sec ( 25.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050664463 Eh Current gradient norm .... 0.003940277 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.969410587 Lowest eigenvalues of augmented Hessian: -0.001298408 0.017531853 0.021586322 0.023137334 0.023468552 Length of the computed step .... 0.253189651 The final length of the internal step .... 0.253189651 Converting the step to cartesian space: Initial RMS(Int)= 0.0266885326 Transforming coordinates: Iter 0: RMS(Cart)= 0.0602770231 RMS(Int)= 2.7157267085 Iter 1: RMS(Cart)= 0.0028725621 RMS(Int)= 0.0018137245 Iter 2: RMS(Cart)= 0.0002116979 RMS(Int)= 0.0001132000 Iter 3: RMS(Cart)= 0.0000220105 RMS(Int)= 0.0000163632 Iter 4: RMS(Cart)= 0.0000018835 RMS(Int)= 0.0000012030 Iter 5: RMS(Cart)= 0.0000002076 RMS(Int)= 0.0000001546 Iter 6: RMS(Cart)= 0.0000000180 RMS(Int)= 0.0000000124 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00089049 0.00000500 NO RMS gradient 0.00069788 0.00010000 NO MAX gradient 0.00287582 0.00030000 NO RMS step 0.02668853 0.00200000 NO MAX step 0.12090540 0.00400000 NO .................................................... Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 6.93 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000005 0.0001 1.4228 2. B(C 2,C 1) 1.4024 0.000054 -0.0001 1.4022 3. B(C 3,C 2) 1.4214 0.000016 0.0000 1.4214 4. B(C 4,C 3) 1.4226 -0.000051 0.0002 1.4229 5. B(C 5,C 0) 1.4214 -0.000033 0.0001 1.4215 6. B(C 5,C 4) 1.4023 -0.000048 0.0000 1.4024 7. B(H 6,C 1) 1.0988 0.000001 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000003 0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000001 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000009 -0.0001 1.4978 12. B(C 11,C 10) 1.3444 0.000008 -0.0001 1.3443 13. B(H 12,C 10) 1.1006 -0.000000 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000002 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000003 0.0001 1.0962 16. B(C 15,C 0) 1.4979 0.000005 -0.0001 1.4978 17. B(C 16,C 15) 1.3444 0.000002 -0.0001 1.3443 18. B(H 17,C 15) 1.1006 -0.000000 0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000002 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000001 0.0001 1.0962 21. A(C 5,C 0,C 15) 123.03 -0.000148 0.09 123.12 22. A(C 1,C 0,C 15) 119.19 0.000146 -0.05 119.14 23. A(C 1,C 0,C 5) 117.78 0.000001 -0.01 117.77 24. A(C 2,C 1,H 6) 119.61 0.000010 -0.01 119.60 25. A(C 0,C 1,C 2) 121.36 -0.000013 0.02 121.38 26. A(C 0,C 1,H 6) 119.03 0.000003 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000013 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 0.000011 -0.01 119.36 29. A(C 1,C 2,C 3) 120.86 -0.000030 0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000011 -0.02 117.76 31. A(C 4,C 3,C 10) 119.19 -0.000104 -0.01 119.18 32. A(C 2,C 3,C 10) 123.03 0.000086 0.03 123.06 33. A(C 5,C 4,H 8) 119.61 -0.000009 -0.01 119.60 34. A(C 3,C 4,H 8) 119.03 -0.000007 -0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000013 0.01 121.37 36. A(C 4,C 5,H 9) 119.37 -0.000008 -0.01 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000011 0.01 119.77 38. A(C 0,C 5,C 4) 120.86 0.000013 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000060 0.05 119.01 40. A(C 3,C 10,H 12) 114.46 -0.000059 -0.05 114.41 41. A(C 3,C 10,C 11) 126.58 0.000111 0.00 126.59 42. A(H 13,C 11,H 14) 116.15 0.000022 -0.04 116.10 43. A(C 10,C 11,H 14) 122.63 0.000027 -0.02 122.61 44. A(C 10,C 11,H 13) 121.22 -0.000050 0.06 121.28 45. A(C 16,C 15,H 17) 118.96 0.000046 0.04 119.00 46. A(C 0,C 15,H 17) 114.46 0.000115 -0.08 114.38 47. A(C 0,C 15,C 16) 126.58 -0.000160 0.06 126.63 48. A(H 18,C 16,H 19) 116.15 0.000017 -0.04 116.10 49. A(C 15,C 16,H 19) 122.63 -0.000055 -0.00 122.63 50. A(C 15,C 16,H 18) 121.22 0.000038 0.05 121.27 51. D(H 6,C 1,C 0,C 5) -179.94 0.000023 -0.30 -180.25 52. D(C 2,C 1,C 0,C 15) -179.95 0.000954 1.49 -178.45 53. D(H 6,C 1,C 0,C 15) 0.11 0.000509 0.92 1.03 54. D(C 2,C 1,C 0,C 5) 0.00 0.000468 0.27 0.27 55. D(H 7,C 2,C 1,H 6) -0.09 -0.000347 1.42 1.33 56. D(C 3,C 2,C 1,H 6) -179.84 0.001282 -1.32 -181.16 57. D(C 3,C 2,C 1,C 0) 0.21 0.000834 -1.90 -1.69 58. D(H 7,C 2,C 1,C 0) 179.96 -0.000795 0.84 180.80 59. D(C 10,C 3,C 2,H 7) -0.33 -0.001240 3.41 3.09 60. D(C 10,C 3,C 2,C 1) 179.43 -0.002876 6.15 185.57 61. D(C 4,C 3,C 2,H 7) -179.99 0.000222 -0.73 -180.71 62. D(C 4,C 3,C 2,C 1) -0.24 -0.001414 2.01 1.77 63. D(H 8,C 4,C 3,C 2) 179.87 -0.000182 0.83 180.70 64. D(C 5,C 4,C 3,C 10) -179.62 0.002122 -4.61 -184.23 65. D(C 5,C 4,C 3,C 2) 0.05 0.000719 -0.50 -0.45 66. D(H 8,C 4,C 3,C 10) 0.19 0.001221 -3.27 -3.08 67. D(H 9,C 5,C 4,H 8) 0.03 0.000129 -0.99 -0.96 68. D(C 0,C 5,C 4,H 8) -179.65 0.001482 -2.45 -182.10 69. D(C 0,C 5,C 4,C 3) 0.16 0.000576 -1.11 -0.95 70. D(H 9,C 5,C 0,C 15) 0.08 -0.000311 -1.54 -1.46 71. D(H 9,C 5,C 0,C 1) -179.87 0.000195 -0.22 -180.09 72. D(H 9,C 5,C 4,C 3) 179.85 -0.000778 0.35 180.19 73. D(C 4,C 5,C 0,C 15) 179.76 -0.001671 -0.09 179.68 74. D(C 4,C 5,C 0,C 1) -0.19 -0.001164 1.24 1.05 75. D(H 12,C 10,C 3,C 4) 0.32 0.000679 -2.78 -2.45 76. D(H 12,C 10,C 3,C 2) -179.33 0.002161 -6.93 -186.26 77. D(C 11,C 10,C 3,C 4) 179.99 -0.000789 0.48 180.47 78. D(C 11,C 10,C 3,C 2) 0.34 0.000692 -3.67 -3.34 79. D(H 14,C 11,C 10,C 3) 0.22 0.001582 -2.62 -2.40 80. D(H 13,C 11,C 10,H 12) -0.05 0.000367 0.30 0.25 81. D(H 13,C 11,C 10,C 3) -179.71 0.001895 -3.18 -182.89 82. D(H 14,C 11,C 10,H 12) 179.88 0.000054 0.86 180.74 83. D(H 17,C 15,C 0,C 5) 179.90 0.000499 2.58 182.48 84. D(H 17,C 15,C 0,C 1) -0.15 -0.000014 1.22 1.08 85. D(C 16,C 15,C 0,C 5) 0.05 0.000178 0.94 0.99 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000335 -0.41 179.59 87. D(H 19,C 16,C 15,H 17) -179.87 0.000175 -0.70 -180.56 88. D(H 19,C 16,C 15,C 0) -0.02 0.000509 0.99 0.97 89. D(H 18,C 16,C 15,H 17) 0.07 0.000128 -0.26 -0.20 90. D(H 18,C 16,C 15,C 0) 179.91 0.000461 1.42 181.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.433969 -0.049212 -0.007102 C 0.736796 1.190998 0.000680 C -0.663584 1.241067 0.053050 C -1.435912 0.047768 0.064359 C -0.738645 -1.192561 0.059808 C 0.662600 -1.242423 0.034616 H 1.312589 2.126496 -0.026524 H -1.167741 2.216215 0.044044 H -1.314974 -2.128121 0.057247 H 1.166493 -2.217723 0.028543 C -2.932195 0.043381 -0.003297 C -3.736312 1.120575 -0.018349 H -3.379939 -0.957805 -0.095256 H -4.823576 1.018120 -0.116383 H -3.353281 2.144835 0.057511 C 2.931632 -0.043605 -0.028313 C 3.737672 -1.119460 -0.030448 H 3.382231 0.960469 -0.017452 H 4.828952 -1.013021 -0.024884 H 3.353226 -2.145992 -0.031851 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.709809 -0.092997 -0.013420 1 C 6.0000 0 12.011 1.392342 2.250660 0.001285 2 C 6.0000 0 12.011 -1.253992 2.345277 0.100249 3 C 6.0000 0 12.011 -2.713480 0.090269 0.121621 4 C 6.0000 0 12.011 -1.395837 -2.253614 0.113021 5 C 6.0000 0 12.011 1.252132 -2.347839 0.065416 6 H 1.0000 0 1.008 2.480433 4.018495 -0.050123 7 H 1.0000 0 1.008 -2.206710 4.188039 0.083232 8 H 1.0000 0 1.008 -2.484941 -4.021565 0.108182 9 H 1.0000 0 1.008 2.204352 -4.190889 0.053938 10 C 6.0000 0 12.011 -5.541046 0.081979 -0.006231 11 C 6.0000 0 12.011 -7.060607 2.117579 -0.034674 12 H 1.0000 0 1.008 -6.387159 -1.809988 -0.180007 13 H 1.0000 0 1.008 -9.115239 1.923967 -0.219931 14 H 1.0000 0 1.008 -6.336783 4.053151 0.108679 15 C 6.0000 0 12.011 5.539981 -0.082402 -0.053505 16 C 6.0000 0 12.011 7.063177 -2.115473 -0.057539 17 H 1.0000 0 1.008 6.391490 1.815024 -0.032979 18 H 1.0000 0 1.008 9.125398 -1.914333 -0.047024 19 H 1.0000 0 1.008 6.336679 -4.055338 -0.060189 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422755 0.000 0.000 C 2 1 0 1.402253 121.379 0.000 C 3 2 1 1.421471 120.859 358.313 C 4 3 2 1.422891 117.742 1.774 C 5 4 3 1.402358 121.379 359.518 H 2 1 3 1.098833 119.027 179.481 H 3 2 1 1.097801 119.343 180.805 H 5 4 3 1.098833 119.023 180.662 H 6 5 4 1.097796 119.362 180.198 C 4 3 2 1.497818 123.016 185.606 C 11 4 3 1.344313 126.563 356.650 H 11 4 3 1.100592 114.384 173.681 H 12 11 4 1.096472 121.283 177.134 H 12 11 4 1.096164 122.612 357.623 C 1 2 3 1.497823 119.129 181.562 C 16 1 2 1.344310 126.624 179.604 H 16 1 2 1.100601 114.371 1.082 H 17 16 1 1.096473 121.269 181.339 H 17 16 1 1.096161 122.628 0.972 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688618 0.000 0.000 C 2 1 0 2.649874 121.379 0.000 C 3 2 1 2.686191 120.859 358.313 C 4 3 2 2.688874 117.742 1.774 C 5 4 3 2.650073 121.379 359.518 H 2 1 3 2.076493 119.027 179.481 H 3 2 1 2.074544 119.343 180.805 H 5 4 3 2.076493 119.023 180.662 H 6 5 4 2.074533 119.362 180.198 C 4 3 2 2.830467 123.016 185.606 C 11 4 3 2.540383 126.563 356.650 H 11 4 3 2.079818 114.384 173.681 H 12 11 4 2.072032 121.283 177.134 H 12 11 4 2.071451 122.612 357.623 C 1 2 3 2.830476 119.129 181.562 C 16 1 2 2.540378 126.624 179.604 H 16 1 2 2.079835 114.371 1.082 H 17 16 1 2.072034 121.269 181.339 H 17 16 1 2.071444 122.628 0.972 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22563 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22563 Total number of batches ... 361 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 27.13 (67.82%) Average number of basis functions per batch ... 44.32 (73.87%) Average number of large shells per batch ... 20.65 (76.13%) Average number of large basis fcns per batch ... 34.56 (77.97%) Maximum spatial batch extension ... 18.76, 20.58, 25.63 au Average spatial batch extension ... 3.31, 3.98, 5.17 au Time for grid setup = 0.596 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0458128690 0.000000000000 0.01031092 0.00056695 0.0178164 0.7000 1 -382.0437158586 0.002097010399 0.00721900 0.00039689 0.0211479 0.7000 ***Turning on DIIS*** 2 -382.0422736422 0.001442216434 0.01684575 0.00092613 0.0234800 0.0000 3 -382.0389907699 0.003282872236 0.00007841 0.00000621 0.0291879 0.0000 4 -382.0389907130 0.000000056949 0.00004504 0.00000292 0.0291896 0.0000 5 -382.0389906760 0.000000036924 0.00003089 0.00000233 0.0291900 0.0000 6 -382.0389906417 0.000000034352 0.00003144 0.00000215 0.0291903 0.0000 7 -382.0389906064 0.000000035302 0.00023641 0.00001696 0.0291906 0.0000 8 -382.0389907785 -0.000000172112 0.00002504 0.00000182 0.0291866 0.0000 9 -382.0389907786 -0.000000000083 0.00001996 0.00000127 0.0291866 0.0000 10 -382.0389907791 -0.000000000465 0.00003537 0.00000152 0.0291864 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87149 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 87149 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.81 (62.03%) Average number of basis functions per batch ... 40.77 (67.96%) Average number of large shells per batch ... 18.32 (73.84%) Average number of large basis fcns per batch ... 30.91 (75.81%) Maximum spatial batch extension ... 15.62, 19.41, 23.20 au Average spatial batch extension ... 2.29, 2.47, 2.82 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000919935 Integrated number of electrons ... 70.000141540 Previous integrated no of electrons ... 69.996938614 Total Energy : -382.03991071 Eh -10395.83448 eV Last Energy change ... 6.4733e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3679e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 25 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.039910713 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000224319 -0.000356447 -0.012161678 2 C : -0.000568139 0.000192734 -0.013635376 3 C : 0.000781245 0.000150988 0.016478601 4 C : -0.001202462 0.000008467 0.020067140 5 C : 0.000188095 -0.000218141 0.006927491 6 C : 0.000080012 0.000145266 0.005846697 7 H : -0.000129723 -0.000035130 -0.002979968 8 H : -0.000006341 0.000023734 -0.001257030 9 H : 0.000032625 -0.000018436 -0.000416870 10 H : -0.000029574 -0.000040459 -0.000821759 11 C : 0.000295754 -0.001224494 0.003649086 12 C : -0.000792901 0.000624291 -0.004605515 13 H : 0.000699440 0.000752065 -0.010511935 14 H : 0.001099146 0.000478413 -0.011197274 15 H : -0.000454292 -0.000485067 0.008659157 16 C : -0.000424231 -0.000065312 -0.004745224 17 C : 0.000089794 0.000098365 -0.001222463 18 H : -0.000146320 0.000159815 0.001380188 19 H : 0.000049435 -0.000046758 0.000658050 20 H : 0.000209351 -0.000140700 -0.000109421 Norm of the cartesian gradient ... 0.038495480 RMS gradient ... 0.004969745 MAX gradient ... 0.020067140 ------- TIMINGS ------- Total SCF gradient time ... 13.679 sec One electron gradient .... 0.177 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.2%) Two electron gradient .... 8.965 sec ( 65.5%) XC gradient .... 3.590 sec ( 26.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.039910713 Eh Current gradient norm .... 0.038495480 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.977462841 Lowest eigenvalues of augmented Hessian: -0.010565948 0.021317343 0.022639906 0.023463168 0.024622274 Length of the computed step .... 0.215975007 The final length of the internal step .... 0.215975007 Converting the step to cartesian space: Initial RMS(Int)= 0.0227657647 Transforming coordinates: Iter 0: RMS(Cart)= 0.0519313354 RMS(Int)= 1.6174222339 Iter 1: RMS(Cart)= 0.0021410667 RMS(Int)= 0.0013701594 Iter 2: RMS(Cart)= 0.0001411126 RMS(Int)= 0.0000719500 Iter 3: RMS(Cart)= 0.0000127226 RMS(Int)= 0.0000095778 Iter 4: RMS(Cart)= 0.0000009953 RMS(Int)= 0.0000005861 Iter 5: RMS(Cart)= 0.0000000938 RMS(Int)= 0.0000000713 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.01075375 0.00000500 NO RMS gradient 0.00560827 0.00010000 NO MAX gradient 0.02442688 0.00030000 NO RMS step 0.02276576 0.00200000 NO MAX step 0.10085637 0.00400000 NO .................................................... Max(Bonds) 0.0002 Max(Angles) 0.07 Max(Dihed) 5.78 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4228 0.000366 -0.0001 1.4226 2. B(C 2,C 1) 1.4023 -0.000011 0.0000 1.4023 3. B(C 3,C 2) 1.4215 -0.000049 -0.0000 1.4214 4. B(C 4,C 3) 1.4229 0.000227 -0.0002 1.4227 5. B(C 5,C 0) 1.4214 0.000415 -0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000215 -0.0000 1.4024 7. B(H 6,C 1) 1.0988 -0.000030 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000031 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000009 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000029 -0.0000 1.0978 11. B(C 10,C 3) 1.4978 -0.000159 0.0001 1.4979 12. B(C 11,C 10) 1.3443 0.000684 -0.0000 1.3443 13. B(H 12,C 10) 1.1006 -0.000065 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000109 0.0000 1.0965 15. B(H 14,C 11) 1.0962 -0.000028 -0.0000 1.0961 16. B(C 15,C 0) 1.4978 -0.000178 0.0001 1.4979 17. B(C 16,C 15) 1.3443 0.000288 0.0000 1.3443 18. B(H 17,C 15) 1.1006 0.000104 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000052 -0.0000 1.0965 20. B(H 19,C 16) 1.0962 0.000059 -0.0001 1.0961 21. A(C 5,C 0,C 15) 123.10 0.000694 -0.05 123.05 22. A(C 1,C 0,C 15) 119.13 -0.000782 0.05 119.17 23. A(C 1,C 0,C 5) 117.75 0.000061 0.02 117.77 24. A(C 2,C 1,H 6) 119.59 -0.000174 0.01 119.60 25. A(C 0,C 1,C 2) 121.38 0.000325 -0.02 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000139 0.01 119.03 27. A(C 3,C 2,H 7) 119.75 0.000471 -0.00 119.75 28. A(C 1,C 2,H 7) 119.34 -0.000074 0.02 119.36 29. A(C 1,C 2,C 3) 120.86 -0.000887 0.02 120.88 30. A(C 2,C 3,C 4) 117.74 0.000861 0.01 117.75 31. A(C 4,C 3,C 10) 119.13 0.000708 0.03 119.17 32. A(C 2,C 3,C 10) 123.02 -0.002368 0.05 123.07 33. A(C 5,C 4,H 8) 119.59 -0.000031 0.01 119.60 34. A(C 3,C 4,H 8) 119.02 0.000327 0.00 119.02 35. A(C 3,C 4,C 5) 121.38 -0.000411 -0.01 121.37 36. A(C 4,C 5,H 9) 119.36 0.000050 0.01 119.37 37. A(C 0,C 5,H 9) 119.77 0.000097 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000256 0.01 120.86 39. A(C 11,C 10,H 12) 118.99 0.000137 -0.02 118.97 40. A(C 3,C 10,H 12) 114.38 -0.000499 0.07 114.45 41. A(C 3,C 10,C 11) 126.56 -0.000219 0.01 126.57 42. A(H 13,C 11,H 14) 116.10 0.000220 0.02 116.13 43. A(C 10,C 11,H 14) 122.61 -0.000263 0.02 122.63 44. A(C 10,C 11,H 13) 121.28 0.000023 -0.04 121.24 45. A(C 16,C 15,H 17) 118.99 -0.000171 -0.02 118.97 46. A(C 0,C 15,H 17) 114.37 -0.000639 0.07 114.44 47. A(C 0,C 15,C 16) 126.62 0.000779 -0.03 126.59 48. A(H 18,C 16,H 19) 116.10 -0.000207 0.03 116.14 49. A(C 15,C 16,H 19) 122.63 0.000305 0.00 122.63 50. A(C 15,C 16,H 18) 121.27 -0.000104 -0.03 121.23 51. D(H 6,C 1,C 0,C 5) 179.73 -0.000184 0.14 179.87 52. D(C 2,C 1,C 0,C 15) -178.44 -0.000372 -1.44 -179.88 53. D(H 6,C 1,C 0,C 15) 1.04 0.001107 -1.13 -0.08 54. D(C 2,C 1,C 0,C 5) 0.25 -0.001663 -0.17 0.08 55. D(H 7,C 2,C 1,H 6) 1.33 0.004637 -1.29 0.04 56. D(C 3,C 2,C 1,H 6) 178.84 -0.008403 1.24 180.07 57. D(C 3,C 2,C 1,C 0) -1.69 -0.006915 1.56 -0.13 58. D(H 7,C 2,C 1,C 0) -179.20 0.006125 -0.97 -180.16 59. D(C 10,C 3,C 2,H 7) 3.10 0.011320 -2.76 0.34 60. D(C 10,C 3,C 2,C 1) -174.39 0.024427 -5.29 -179.69 61. D(C 4,C 3,C 2,H 7) 179.27 -0.002690 0.75 180.02 62. D(C 4,C 3,C 2,C 1) 1.77 0.010417 -1.78 -0.01 63. D(H 8,C 4,C 3,C 2) -179.34 0.001096 -0.40 -179.74 64. D(C 5,C 4,C 3,C 10) 175.84 -0.019177 4.05 179.89 65. D(C 5,C 4,C 3,C 2) -0.48 -0.005606 0.68 0.19 66. D(H 8,C 4,C 3,C 10) -3.02 -0.012475 2.97 -0.05 67. D(H 9,C 5,C 4,H 8) -0.95 -0.003170 0.95 -0.00 68. D(C 0,C 5,C 4,H 8) 177.92 -0.009605 1.77 179.69 69. D(C 0,C 5,C 4,C 3) -0.93 -0.002869 0.69 -0.25 70. D(H 9,C 5,C 0,C 15) -1.46 -0.001320 1.21 -0.25 71. D(H 9,C 5,C 0,C 1) 179.91 0.000047 -0.11 179.80 72. D(H 9,C 5,C 4,C 3) -179.80 0.003566 -0.13 -179.93 73. D(C 4,C 5,C 0,C 15) 179.68 0.005142 0.38 180.06 74. D(C 4,C 5,C 0,C 1) 1.05 0.006509 -0.93 0.11 75. D(H 12,C 10,C 3,C 4) -2.44 -0.005393 2.22 -0.22 76. D(H 12,C 10,C 3,C 2) 173.68 -0.019585 5.78 179.46 77. D(C 11,C 10,C 3,C 4) -179.47 0.008000 -0.51 -179.97 78. D(C 11,C 10,C 3,C 2) -3.35 -0.006192 3.05 -0.30 79. D(H 14,C 11,C 10,C 3) -2.38 -0.014409 2.46 0.08 80. D(H 13,C 11,C 10,H 12) 0.23 -0.003403 0.09 0.31 81. D(H 13,C 11,C 10,C 3) 177.13 -0.017366 2.92 180.06 82. D(H 14,C 11,C 10,H 12) -179.29 -0.000445 -0.38 -179.66 83. D(H 17,C 15,C 0,C 5) -177.53 0.002177 -2.09 -179.63 84. D(H 17,C 15,C 0,C 1) 1.08 0.000804 -0.76 0.32 85. D(C 16,C 15,C 0,C 5) 0.99 0.000732 -0.86 0.13 86. D(C 16,C 15,C 0,C 1) 179.60 -0.000641 0.47 180.07 87. D(H 19,C 16,C 15,H 17) 179.43 -0.000806 0.38 179.81 88. D(H 19,C 16,C 15,C 0) 0.97 0.000704 -0.90 0.08 89. D(H 18,C 16,C 15,H 17) -0.20 0.000242 0.05 -0.15 90. D(H 18,C 16,C 15,C 0) -178.66 0.001753 -1.23 -179.89 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435224 -0.047946 -0.000459 C 0.738032 1.192157 -0.002343 C -0.663389 1.241508 0.000981 C -1.435362 0.047987 0.003632 C -0.738016 -1.192109 0.002695 C 0.663462 -1.241578 0.003275 H 1.314166 2.127848 -0.003127 H -1.167747 2.216552 0.002035 H -1.314193 -2.127762 0.000393 H 1.167766 -2.216643 0.001463 C -2.933228 0.043340 0.000347 C -3.737608 1.120404 0.000209 H -3.385709 -0.959918 -0.006448 H -4.829043 1.015139 -0.001417 H -3.351631 2.146327 0.001278 C 2.933102 -0.043499 -0.001408 C 3.737715 -1.120432 -0.001297 H 3.385440 0.959809 0.002101 H 4.829079 -1.014775 -0.000260 H 3.351941 -2.146410 -0.001649 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712179 -0.090605 -0.000867 1 C 6.0000 0 12.011 1.394678 2.252850 -0.004427 2 C 6.0000 0 12.011 -1.253624 2.346111 0.001854 3 C 6.0000 0 12.011 -2.712442 0.090683 0.006863 4 C 6.0000 0 12.011 -1.394647 -2.252760 0.005093 5 C 6.0000 0 12.011 1.253762 -2.346242 0.006189 6 H 1.0000 0 1.008 2.483414 4.021050 -0.005909 7 H 1.0000 0 1.008 -2.206722 4.188677 0.003845 8 H 1.0000 0 1.008 -2.483466 -4.020887 0.000743 9 H 1.0000 0 1.008 2.206758 -4.188849 0.002764 10 C 6.0000 0 12.011 -5.542998 0.081902 0.000655 11 C 6.0000 0 12.011 -7.063056 2.117256 0.000395 12 H 1.0000 0 1.008 -6.398062 -1.813983 -0.012185 13 H 1.0000 0 1.008 -9.125569 1.918334 -0.002678 14 H 1.0000 0 1.008 -6.333664 4.055971 0.002414 15 C 6.0000 0 12.011 5.542759 -0.082202 -0.002661 16 C 6.0000 0 12.011 7.063258 -2.117309 -0.002450 17 H 1.0000 0 1.008 6.397554 1.813775 0.003971 18 H 1.0000 0 1.008 9.125637 -1.917647 -0.000492 19 H 1.0000 0 1.008 6.334251 -4.056126 -0.003116 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422651 0.000 0.000 C 2 1 0 1.402293 121.361 0.000 C 3 2 1 1.421423 120.878 359.872 C 4 3 2 1.422720 117.754 0.000 C 5 4 3 1.402351 121.372 0.191 H 2 1 3 1.098840 119.033 179.799 H 3 2 1 1.097765 119.368 179.842 H 5 4 3 1.098832 119.025 180.257 H 6 5 4 1.097761 119.369 180.063 C 4 3 2 1.497877 123.072 180.314 C 11 4 3 1.344281 126.576 359.705 H 11 4 3 1.100597 114.454 179.459 H 12 11 4 1.096500 121.244 180.056 H 12 11 4 1.096129 122.629 0.082 C 1 2 3 1.497885 119.175 180.121 C 16 1 2 1.344316 126.595 180.074 H 16 1 2 1.100567 114.438 0.324 H 17 16 1 1.096467 121.235 180.109 H 17 16 1 1.096108 122.629 0.074 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688421 0.000 0.000 C 2 1 0 2.649950 121.361 0.000 C 3 2 1 2.686100 120.878 359.872 C 4 3 2 2.688551 117.754 0.000 C 5 4 3 2.650059 121.372 0.191 H 2 1 3 2.076507 119.033 179.799 H 3 2 1 2.074476 119.368 179.842 H 5 4 3 2.076492 119.025 180.257 H 6 5 4 2.074468 119.369 180.063 C 4 3 2 2.830577 123.072 180.314 C 11 4 3 2.540323 126.576 359.705 H 11 4 3 2.079826 114.454 179.459 H 12 11 4 2.072086 121.244 180.056 H 12 11 4 2.071384 122.629 0.082 C 1 2 3 2.830592 119.175 180.121 C 16 1 2 2.540390 126.595 180.074 H 16 1 2 2.079771 114.438 0.324 H 17 16 1 2.072022 121.235 180.109 H 17 16 1 2.071344 122.629 0.074 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.58%) Average number of basis functions per batch ... 44.20 (73.66%) Average number of large shells per batch ... 20.58 (76.14%) Average number of large basis fcns per batch ... 34.39 (77.80%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.23 au Time for grid setup = 0.606 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -382.0479428242 0.000000000000 0.00905292 0.00048797 0.0123005 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -382.04846181 -0.0005189839 0.000552 0.000552 0.021123 0.001139 *** Restarting incremental Fock matrix formation *** 2 -382.04979764 -0.0013358338 0.000025 0.000394 0.000366 0.000019 3 -382.04979754 0.0000000976 0.000082 0.000358 0.000303 0.000015 4 -382.04979765 -0.0000001023 0.000030 0.000607 0.000758 0.000029 5 -382.04979730 0.0000003514 0.000230 0.000494 0.000713 0.000025 6 -382.04979764 -0.0000003414 0.000041 0.000378 0.000537 0.000025 7 -382.04979745 0.0000001887 0.000116 0.000386 0.000439 0.000021 8 -382.04979765 -0.0000002021 0.000023 0.000190 0.000356 0.000013 9 -382.04979761 0.0000000450 0.000059 0.000156 0.000182 0.000011 10 -382.04979765 -0.0000000418 0.000026 0.000239 0.000483 0.000020 11 -382.04979751 0.0000001405 0.000095 0.000223 0.000422 0.000016 12 -382.04979766 -0.0000001512 0.000006 0.000053 0.000056 0.000003 13 -382.04979765 0.0000000036 0.000018 0.000042 0.000040 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87139 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87139 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.13%) Average number of basis functions per batch ... 40.84 (68.07%) Average number of large shells per batch ... 18.30 (73.64%) Average number of large basis fcns per batch ... 30.89 (75.63%) Maximum spatial batch extension ... 17.34, 20.21, 23.10 au Average spatial batch extension ... 2.28, 2.43, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000964595 Integrated number of electrons ... 70.000128345 Previous integrated no of electrons ... 69.996882276 Total Energy : -382.05076225 Eh -10396.12977 eV Last Energy change ... -3.7811e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.0323e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 30 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050762252 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000027415 -0.000023377 -0.000391196 2 C : -0.000026080 -0.000009069 -0.001792108 3 C : 0.000150156 -0.000098252 0.000212364 4 C : -0.000140371 0.000115802 0.001989360 5 C : 0.000043485 0.000011933 -0.000400466 6 C : -0.000039180 0.000044632 0.001736936 7 H : 0.000004822 -0.000001540 -0.000068115 8 H : -0.000008290 -0.000005927 0.000115660 9 H : -0.000011969 0.000006190 -0.000261534 10 H : -0.000001858 0.000006853 -0.000232571 11 C : -0.000065641 -0.000010633 0.000142463 12 C : 0.000059018 -0.000118419 -0.000000726 13 H : -0.000005521 -0.000003395 -0.000777902 14 H : -0.000017163 0.000043758 -0.000191894 15 H : 0.000012364 0.000004032 0.000125455 16 C : 0.000023125 -0.000050799 -0.000708275 17 C : 0.000003937 0.000082601 0.000005448 18 H : -0.000016643 0.000003781 0.000414235 19 H : -0.000007526 0.000001563 0.000121696 20 H : 0.000015755 0.000000341 -0.000038903 Norm of the cartesian gradient ... 0.003487255 RMS gradient ... 0.000450203 MAX gradient ... 0.001989360 ------- TIMINGS ------- Total SCF gradient time ... 13.384 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.876 sec ( 66.3%) XC gradient .... 3.397 sec ( 25.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050762252 Eh Current gradient norm .... 0.003487255 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998606091 Lowest eigenvalues of augmented Hessian: -0.000088565 0.021309477 0.022692920 0.023465142 0.024578099 Length of the computed step .... 0.052855068 The final length of the internal step .... 0.052855068 Converting the step to cartesian space: Initial RMS(Int)= 0.0055714134 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051610188 RMS(Int)= 2.6457996271 Iter 1: RMS(Cart)= 0.0000362794 RMS(Int)= 0.0000173085 Iter 2: RMS(Cart)= 0.0000002773 RMS(Int)= 0.0000001906 Iter 3: RMS(Cart)= 0.0000000021 RMS(Int)= 0.0000000012 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.01085154 0.00000500 NO RMS gradient 0.00026352 0.00010000 NO MAX gradient 0.00106865 0.00030000 NO RMS step 0.00557141 0.00200000 NO MAX step 0.01891713 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 1.08 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 -0.000056 0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000051 0.0001 1.4024 3. B(C 3,C 2) 1.4214 -0.000007 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000010 -0.0001 1.4227 5. B(C 5,C 0) 1.4214 0.000007 -0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000034 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000001 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000001 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000002 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000006 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000017 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000084 0.0001 1.3444 13. B(H 12,C 10) 1.1006 0.000009 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000012 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000011 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000017 0.0000 1.4979 17. B(C 16,C 15) 1.3443 -0.000056 0.0001 1.3444 18. B(H 17,C 15) 1.1006 -0.000004 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000008 0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000003 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.06 0.000156 -0.04 123.02 22. A(C 1,C 0,C 15) 119.17 -0.000107 0.02 119.20 23. A(C 1,C 0,C 5) 117.77 -0.000049 0.01 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000003 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000019 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000017 0.00 119.04 27. A(C 3,C 2,H 7) 119.75 -0.000050 0.01 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000031 0.01 119.38 29. A(C 1,C 2,C 3) 120.88 0.000081 -0.02 120.86 30. A(C 2,C 3,C 4) 117.75 -0.000098 0.03 117.78 31. A(C 4,C 3,C 10) 119.17 0.000030 0.01 119.19 32. A(C 2,C 3,C 10) 123.07 0.000065 -0.03 123.04 33. A(C 5,C 4,H 8) 119.60 0.000003 0.00 119.61 34. A(C 3,C 4,H 8) 119.02 -0.000027 0.01 119.03 35. A(C 3,C 4,C 5) 121.37 0.000024 -0.01 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000010 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000013 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000020 -0.01 120.86 39. A(C 11,C 10,H 12) 118.97 0.000043 -0.02 118.95 40. A(C 3,C 10,H 12) 114.45 0.000054 0.01 114.46 41. A(C 3,C 10,C 11) 126.58 -0.000100 0.01 126.58 42. A(H 13,C 11,H 14) 116.13 -0.000026 0.02 116.15 43. A(C 10,C 11,H 14) 122.63 -0.000048 0.01 122.64 44. A(C 10,C 11,H 13) 121.24 0.000074 -0.03 121.21 45. A(C 16,C 15,H 17) 118.97 -0.000044 -0.01 118.96 46. A(C 0,C 15,H 17) 114.44 -0.000077 0.03 114.47 47. A(C 0,C 15,C 16) 126.59 0.000119 -0.02 126.57 48. A(H 18,C 16,H 19) 116.14 -0.000010 0.01 116.15 49. A(C 15,C 16,H 19) 122.63 0.000019 0.00 122.63 50. A(C 15,C 16,H 18) 121.24 -0.000009 -0.02 121.22 51. D(H 6,C 1,C 0,C 5) 179.87 -0.000076 0.15 180.02 52. D(C 2,C 1,C 0,C 15) -179.88 0.000337 -0.27 -180.15 53. D(H 6,C 1,C 0,C 15) -0.08 0.000011 0.41 0.33 54. D(C 2,C 1,C 0,C 5) 0.08 0.000250 -0.53 -0.46 55. D(H 7,C 2,C 1,H 6) 0.04 0.000212 -0.03 0.02 56. D(C 3,C 2,C 1,H 6) -179.93 -0.000238 -0.07 -179.99 57. D(C 3,C 2,C 1,C 0) -0.13 -0.000566 0.62 0.49 58. D(H 7,C 2,C 1,C 0) 179.84 -0.000116 0.66 180.50 59. D(C 10,C 3,C 2,H 7) 0.34 0.000565 -0.55 -0.21 60. D(C 10,C 3,C 2,C 1) -179.69 0.001017 -0.51 -180.20 61. D(C 4,C 3,C 2,H 7) -179.97 -0.000151 0.11 -179.86 62. D(C 4,C 3,C 2,C 1) -0.00 0.000301 0.15 0.15 63. D(H 8,C 4,C 3,C 2) -179.74 0.000315 -0.79 -180.53 64. D(C 5,C 4,C 3,C 10) 179.89 -0.000418 -0.35 179.54 65. D(C 5,C 4,C 3,C 2) 0.19 0.000269 -1.00 -0.81 66. D(H 8,C 4,C 3,C 10) -0.05 -0.000372 -0.13 -0.18 67. D(H 9,C 5,C 4,H 8) -0.00 -0.000059 -0.18 -0.18 68. D(C 0,C 5,C 4,H 8) 179.69 -0.000632 0.87 180.55 69. D(C 0,C 5,C 4,C 3) -0.25 -0.000586 1.08 0.84 70. D(H 9,C 5,C 0,C 15) -0.25 -0.000346 0.48 0.23 71. D(H 9,C 5,C 0,C 1) 179.80 -0.000254 0.73 180.53 72. D(H 9,C 5,C 4,C 3) -179.94 -0.000013 0.04 -179.90 73. D(C 4,C 5,C 0,C 15) -179.94 0.000229 -0.57 -180.50 74. D(C 4,C 5,C 0,C 1) 0.11 0.000320 -0.32 -0.21 75. D(H 12,C 10,C 3,C 4) -0.22 -0.000343 -0.07 -0.29 76. D(H 12,C 10,C 3,C 2) 179.46 -0.001069 0.60 180.06 77. D(C 11,C 10,C 3,C 4) -179.97 0.000165 -0.35 -180.32 78. D(C 11,C 10,C 3,C 2) -0.30 -0.000560 0.32 0.03 79. D(H 14,C 11,C 10,C 3) 0.08 -0.000400 -0.11 -0.03 80. D(H 13,C 11,C 10,H 12) 0.31 0.000070 -0.41 -0.10 81. D(H 13,C 11,C 10,C 3) -179.94 -0.000459 -0.12 -180.06 82. D(H 14,C 11,C 10,H 12) -179.66 0.000129 -0.40 -180.07 83. D(H 17,C 15,C 0,C 5) -179.63 0.000434 -0.56 -180.19 84. D(H 17,C 15,C 0,C 1) 0.32 0.000341 -0.81 -0.48 85. D(C 16,C 15,C 0,C 5) 0.12 0.000106 -0.15 -0.03 86. D(C 16,C 15,C 0,C 1) -179.93 0.000013 -0.40 -180.32 87. D(H 19,C 16,C 15,H 17) 179.81 -0.000111 0.26 180.08 88. D(H 19,C 16,C 15,C 0) 0.07 0.000231 -0.17 -0.10 89. D(H 18,C 16,C 15,H 17) -0.15 -0.000038 0.23 0.08 90. D(H 18,C 16,C 15,C 0) -179.89 0.000303 -0.20 -180.10 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435167 -0.047407 -0.002532 C 0.737815 1.192602 0.005016 C -0.663676 1.241672 0.000416 C -1.435017 0.047759 -0.001757 C -0.737607 -1.192214 0.004093 C 0.663840 -1.241317 -0.005016 H 1.313789 2.128385 0.006630 H -1.168358 2.216533 -0.001705 H -1.313563 -2.127976 0.011229 H 1.168495 -2.216195 -0.001908 C -2.932898 0.043295 -0.002222 C -3.737339 1.120428 -0.001238 H -3.385677 -0.959826 -0.002892 H -4.828695 1.014595 -0.002731 H -3.351574 2.146389 0.000512 C 2.933054 -0.043337 -0.000806 C 3.737003 -1.120842 -0.000943 H 3.386183 0.959626 -0.002160 H 4.828425 -1.015585 -0.001109 H 3.350633 -2.146584 -0.000877 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712072 -0.089586 -0.004784 1 C 6.0000 0 12.011 1.394268 2.253691 0.009478 2 C 6.0000 0 12.011 -1.254165 2.346420 0.000786 3 C 6.0000 0 12.011 -2.711790 0.090252 -0.003320 4 C 6.0000 0 12.011 -1.393876 -2.252959 0.007734 5 C 6.0000 0 12.011 1.254476 -2.345750 -0.009479 6 H 1.0000 0 1.008 2.482702 4.022064 0.012529 7 H 1.0000 0 1.008 -2.207877 4.188641 -0.003221 8 H 1.0000 0 1.008 -2.482274 -4.021292 0.021219 9 H 1.0000 0 1.008 2.208135 -4.188002 -0.003606 10 C 6.0000 0 12.011 -5.542375 0.081816 -0.004198 11 C 6.0000 0 12.011 -7.062548 2.117302 -0.002340 12 H 1.0000 0 1.008 -6.398002 -1.813808 -0.005464 13 H 1.0000 0 1.008 -9.124910 1.917306 -0.005161 14 H 1.0000 0 1.008 -6.333558 4.056088 0.000967 15 C 6.0000 0 12.011 5.542669 -0.081896 -0.001522 16 C 6.0000 0 12.011 7.061913 -2.118084 -0.001782 17 H 1.0000 0 1.008 6.398958 1.813431 -0.004081 18 H 1.0000 0 1.008 9.124402 -1.919178 -0.002095 19 H 1.0000 0 1.008 6.331779 -4.056455 -0.001658 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422666 0.000 0.000 C 2 1 0 1.402357 121.356 0.000 C 3 2 1 1.421408 120.860 0.481 C 4 3 2 1.422656 117.779 0.146 C 5 4 3 1.402337 121.359 359.197 H 2 1 3 1.098835 119.035 180.478 H 3 2 1 1.097754 119.376 180.492 H 5 4 3 1.098829 119.034 179.482 H 6 5 4 1.097758 119.373 180.107 C 4 3 2 1.497888 123.036 179.798 C 11 4 3 1.344374 126.583 0.028 H 11 4 3 1.100572 114.464 180.063 H 12 11 4 1.096476 121.215 179.937 H 12 11 4 1.096090 122.640 359.971 C 1 2 3 1.497894 119.196 179.840 C 16 1 2 1.344377 126.572 179.671 H 16 1 2 1.100574 114.468 359.507 H 17 16 1 1.096486 121.219 179.907 H 17 16 1 1.096097 122.632 359.906 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688449 0.000 0.000 C 2 1 0 2.650070 121.356 0.000 C 3 2 1 2.686071 120.860 0.481 C 4 3 2 2.688430 117.779 0.146 C 5 4 3 2.650033 121.359 359.197 H 2 1 3 2.076497 119.035 180.478 H 3 2 1 2.074454 119.376 180.492 H 5 4 3 2.076486 119.034 179.482 H 6 5 4 2.074462 119.373 180.107 C 4 3 2 2.830598 123.036 179.798 C 11 4 3 2.540499 126.583 0.028 H 11 4 3 2.079780 114.464 180.063 H 12 11 4 2.072039 121.215 179.937 H 12 11 4 2.071310 122.640 359.971 C 1 2 3 2.830610 119.196 179.840 C 16 1 2 2.540504 126.572 179.671 H 16 1 2 2.079784 114.468 359.507 H 17 16 1 2.072058 121.219 179.907 H 17 16 1 2.071323 122.632 359.906 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 363 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.02 (67.54%) Average number of basis functions per batch ... 44.16 (73.60%) Average number of large shells per batch ... 20.52 (75.97%) Average number of large basis fcns per batch ... 34.32 (77.71%) Maximum spatial batch extension ... 18.96, 20.50, 25.60 au Average spatial batch extension ... 3.21, 3.91, 5.19 au Time for grid setup = 0.592 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04978757 -382.0497875667 0.000748 0.000748 0.004159 0.000287 *** Restarting incremental Fock matrix formation *** 1 -382.04969221 0.0000953573 0.000006 0.000113 0.000205 0.000008 2 -382.04969218 0.0000000280 0.000057 0.000115 0.000210 0.000007 3 -382.04969221 -0.0000000268 0.000011 0.000109 0.000193 0.000008 4 -382.04969218 0.0000000314 0.000053 0.000127 0.000173 0.000007 5 -382.04969221 -0.0000000313 0.000010 0.000135 0.000135 0.000007 6 -382.04969219 0.0000000145 0.000025 0.000104 0.000094 0.000005 7 -382.04969221 -0.0000000159 0.000008 0.000069 0.000068 0.000004 8 -382.04969220 0.0000000072 0.000019 0.000050 0.000056 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87137 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 87137 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.07%) Average number of basis functions per batch ... 40.80 (68.00%) Average number of large shells per batch ... 18.32 (73.78%) Average number of large basis fcns per batch ... 30.92 (75.78%) Maximum spatial batch extension ... 17.34, 20.21, 23.15 au Average spatial batch extension ... 2.28, 2.44, 2.82 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000962993 Integrated number of electrons ... 70.000126375 Previous integrated no of electrons ... 69.996890710 Total Energy : -382.05065520 Eh -10396.12686 eV Last Energy change ... -7.9787e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5846e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 21 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050655203 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000038316 0.000034075 -0.002219743 2 C : 0.000010470 -0.000016458 0.004264537 3 C : -0.000009758 -0.000010053 -0.000804489 4 C : 0.000015159 0.000030014 -0.002822434 5 C : 0.000020663 0.000021356 0.004796864 6 C : -0.000001893 0.000008446 -0.004713490 7 H : -0.000001764 0.000000631 0.000131296 8 H : -0.000006063 -0.000005809 -0.000230704 9 H : 0.000006336 0.000006999 0.000760529 10 H : 0.000008555 -0.000000803 0.000418333 11 C : 0.000041403 -0.000028747 -0.000455943 12 C : -0.000023457 0.000022000 0.000484781 13 H : -0.000001645 0.000002024 -0.000068927 14 H : 0.000007918 -0.000051863 -0.000174083 15 H : -0.000030659 -0.000002029 0.000193725 16 C : 0.000026650 0.000066374 0.000697706 17 C : -0.000022510 -0.000060272 -0.000084002 18 H : 0.000038639 -0.000022592 -0.000162366 19 H : 0.000005441 -0.000013655 -0.000019316 20 H : -0.000044885 0.000020025 0.000008157 Norm of the cartesian gradient ... 0.008879216 RMS gradient ... 0.001146302 MAX gradient ... 0.004796864 ------- TIMINGS ------- Total SCF gradient time ... 13.301 sec One electron gradient .... 0.179 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.724 sec ( 65.6%) XC gradient .... 3.456 sec ( 26.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050655203 Eh Current gradient norm .... 0.008879216 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999159439 Lowest eigenvalues of augmented Hessian: -0.000178709 0.020527179 0.021546816 0.023299228 0.025936711 Length of the computed step .... 0.041027354 The final length of the internal step .... 0.041027354 Converting the step to cartesian space: Initial RMS(Int)= 0.0043246628 Transforming coordinates: Iter 0: RMS(Cart)= 0.0053429999 RMS(Int)= 1.8710786162 Iter 1: RMS(Cart)= 0.0000313581 RMS(Int)= 0.0000144493 Iter 2: RMS(Cart)= 0.0000003541 RMS(Int)= 0.0000001902 Iter 3: RMS(Cart)= 0.0000000032 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00010705 0.00000500 NO RMS gradient 0.00049135 0.00010000 NO MAX gradient 0.00203883 0.00030000 NO RMS step 0.00432466 0.00200000 NO MAX step 0.01610170 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.02 Max(Dihed) 0.92 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000030 0.0000 1.4227 2. B(C 2,C 1) 1.4024 0.000084 -0.0000 1.4024 3. B(C 3,C 2) 1.4214 0.000026 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 -0.000051 0.0000 1.4227 5. B(C 5,C 0) 1.4214 -0.000063 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000080 0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000002 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000004 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000006 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000004 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000007 0.0000 1.3444 13. B(H 12,C 10) 1.1006 -0.000003 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000004 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000010 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000002 -0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000011 0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000006 0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000003 0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000000 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.02 -0.000272 0.01 123.03 22. A(C 1,C 0,C 15) 119.20 0.000250 -0.01 119.19 23. A(C 1,C 0,C 5) 117.78 0.000019 0.00 117.79 24. A(C 2,C 1,H 6) 119.61 0.000026 -0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000057 0.00 121.36 26. A(C 0,C 1,H 6) 119.04 0.000023 -0.00 119.04 27. A(C 3,C 2,H 7) 119.76 0.000003 0.01 119.77 28. A(C 1,C 2,H 7) 119.38 0.000018 0.00 119.38 29. A(C 1,C 2,C 3) 120.86 -0.000020 -0.01 120.85 30. A(C 2,C 3,C 4) 117.78 -0.000000 0.01 117.79 31. A(C 4,C 3,C 10) 119.18 -0.000201 0.01 119.19 32. A(C 2,C 3,C 10) 123.04 0.000198 -0.02 123.02 33. A(C 5,C 4,H 8) 119.61 -0.000006 -0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000008 0.00 119.04 35. A(C 3,C 4,C 5) 121.36 0.000009 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000006 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000025 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000016 -0.00 120.85 39. A(C 11,C 10,H 12) 118.95 -0.000097 0.01 118.96 40. A(C 3,C 10,H 12) 114.46 -0.000089 -0.00 114.46 41. A(C 3,C 10,C 11) 126.58 0.000186 -0.00 126.58 42. A(H 13,C 11,H 14) 116.15 0.000015 -0.00 116.15 43. A(C 10,C 11,H 14) 122.64 0.000072 -0.00 122.64 44. A(C 10,C 11,H 13) 121.21 -0.000087 0.00 121.22 45. A(C 16,C 15,H 17) 118.96 0.000090 0.00 118.96 46. A(C 0,C 15,H 17) 114.47 0.000185 -0.01 114.46 47. A(C 0,C 15,C 16) 126.57 -0.000275 0.01 126.58 48. A(H 18,C 16,H 19) 116.15 0.000022 -0.00 116.15 49. A(C 15,C 16,H 19) 122.63 -0.000081 0.00 122.64 50. A(C 15,C 16,H 18) 121.22 0.000058 -0.00 121.22 51. D(H 6,C 1,C 0,C 5) -179.97 -0.000174 0.22 -179.75 52. D(C 2,C 1,C 0,C 15) 179.84 -0.000631 0.29 180.13 53. D(H 6,C 1,C 0,C 15) 0.32 0.000471 -0.20 0.12 54. D(C 2,C 1,C 0,C 5) -0.45 -0.001275 0.71 0.26 55. D(H 7,C 2,C 1,H 6) 0.01 -0.000028 0.02 0.03 56. D(C 3,C 2,C 1,H 6) -180.00 0.000346 -0.26 -180.26 57. D(C 3,C 2,C 1,C 0) 0.48 0.001453 -0.75 -0.27 58. D(H 7,C 2,C 1,C 0) -179.51 0.001080 -0.47 -179.97 59. D(C 10,C 3,C 2,H 7) -0.21 -0.000066 -0.11 -0.32 60. D(C 10,C 3,C 2,C 1) 179.80 -0.000441 0.17 179.97 61. D(C 4,C 3,C 2,H 7) -179.87 0.000485 -0.33 -180.19 62. D(C 4,C 3,C 2,C 1) 0.15 0.000110 -0.04 0.10 63. D(H 8,C 4,C 3,C 2) 179.48 -0.000782 0.26 179.75 64. D(C 5,C 4,C 3,C 10) 179.53 -0.001315 0.66 180.20 65. D(C 5,C 4,C 3,C 2) -0.80 -0.001843 0.88 0.08 66. D(H 8,C 4,C 3,C 10) -0.18 -0.000254 0.05 -0.13 67. D(H 9,C 5,C 4,H 8) -0.18 -0.000414 0.20 0.02 68. D(C 0,C 5,C 4,H 8) -179.44 0.000971 -0.31 -179.75 69. D(C 0,C 5,C 4,C 3) 0.84 0.002039 -0.92 -0.08 70. D(H 9,C 5,C 0,C 15) 0.23 0.000267 0.05 0.28 71. D(H 9,C 5,C 0,C 1) -179.47 0.000937 -0.38 -179.85 72. D(H 9,C 5,C 4,C 3) -179.89 0.000653 -0.42 -180.31 73. D(C 4,C 5,C 0,C 15) 179.49 -0.001124 0.55 180.04 74. D(C 4,C 5,C 0,C 1) -0.20 -0.000454 0.12 -0.08 75. D(H 12,C 10,C 3,C 4) -0.29 -0.000457 0.51 0.22 76. D(H 12,C 10,C 3,C 2) -179.94 0.000100 0.29 -179.64 77. D(C 11,C 10,C 3,C 4) 179.67 -0.000512 0.45 180.13 78. D(C 11,C 10,C 3,C 2) 0.03 0.000045 0.24 0.26 79. D(H 14,C 11,C 10,C 3) -0.03 -0.000044 -0.05 -0.08 80. D(H 13,C 11,C 10,H 12) -0.10 -0.000223 -0.08 -0.18 81. D(H 13,C 11,C 10,C 3) 179.94 -0.000166 -0.01 179.92 82. D(H 14,C 11,C 10,H 12) 179.93 -0.000101 -0.11 179.82 83. D(H 17,C 15,C 0,C 5) 179.82 0.000105 -0.11 179.70 84. D(H 17,C 15,C 0,C 1) -0.49 -0.000574 0.32 -0.18 85. D(C 16,C 15,C 0,C 5) -0.02 0.000135 -0.01 -0.04 86. D(C 16,C 15,C 0,C 1) 179.67 -0.000544 0.41 180.09 87. D(H 19,C 16,C 15,H 17) -179.92 -0.000088 0.11 -179.82 88. D(H 19,C 16,C 15,C 0) -0.09 -0.000119 0.00 -0.09 89. D(H 18,C 16,C 15,H 17) 0.08 0.000039 0.06 0.14 90. D(H 18,C 16,C 15,C 0) 179.91 0.000008 -0.05 179.86 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435052 -0.047632 0.000790 C 0.737675 1.192409 -0.000185 C -0.663815 1.241501 0.001383 C -1.435054 0.047531 -0.001737 C -0.737709 -1.192514 -0.004242 C 0.663781 -1.241602 -0.002166 H 1.313640 2.128194 -0.002084 H -1.168500 2.216368 0.000146 H -1.313674 -2.128295 -0.002374 H 1.168435 -2.216484 0.001013 C -2.932925 0.043367 0.000372 C -3.737123 1.120720 0.000385 H -3.385847 -0.959677 0.003701 H -4.828498 1.015179 0.000755 H -3.351088 2.146580 0.000079 C 2.932931 -0.043316 0.002100 C 3.737197 -1.120604 0.001427 H 3.385751 0.959793 -0.000854 H 4.828593 -1.015033 0.000215 H 3.351180 -2.146485 0.001273 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711855 -0.090012 0.001494 1 C 6.0000 0 12.011 1.394004 2.253326 -0.000349 2 C 6.0000 0 12.011 -1.254428 2.346098 0.002613 3 C 6.0000 0 12.011 -2.711859 0.089821 -0.003282 4 C 6.0000 0 12.011 -1.394068 -2.253524 -0.008017 5 C 6.0000 0 12.011 1.254364 -2.346288 -0.004093 6 H 1.0000 0 1.008 2.482421 4.021704 -0.003937 7 H 1.0000 0 1.008 -2.208144 4.188328 0.000276 8 H 1.0000 0 1.008 -2.482485 -4.021896 -0.004487 9 H 1.0000 0 1.008 2.208022 -4.188548 0.001915 10 C 6.0000 0 12.011 -5.542425 0.081952 0.000702 11 C 6.0000 0 12.011 -7.062140 2.117854 0.000728 12 H 1.0000 0 1.008 -6.398324 -1.813526 0.006994 13 H 1.0000 0 1.008 -9.124539 1.918411 0.001427 14 H 1.0000 0 1.008 -6.332639 4.056448 0.000150 15 C 6.0000 0 12.011 5.542436 -0.081855 0.003969 16 C 6.0000 0 12.011 7.062279 -2.117634 0.002698 17 H 1.0000 0 1.008 6.398142 1.813746 -0.001613 18 H 1.0000 0 1.008 9.124719 -1.918134 0.000407 19 H 1.0000 0 1.008 6.332811 -4.056269 0.002405 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422687 0.000 0.000 C 2 1 0 1.402350 121.359 0.000 C 3 2 1 1.421402 120.854 359.730 C 4 3 2 1.422676 117.788 0.102 C 5 4 3 1.402351 121.357 0.072 H 2 1 3 1.098833 119.036 179.993 H 3 2 1 1.097758 119.377 180.025 H 5 4 3 1.098830 119.036 179.744 H 6 5 4 1.097762 119.375 179.687 C 4 3 2 1.497878 123.019 179.972 C 11 4 3 1.344405 126.580 0.262 H 11 4 3 1.100567 114.461 180.356 H 12 11 4 1.096466 121.216 179.922 H 12 11 4 1.096089 122.639 359.919 C 1 2 3 1.497885 119.188 180.134 C 16 1 2 1.344393 126.579 180.090 H 16 1 2 1.100583 114.460 359.825 H 17 16 1 1.096491 121.219 179.860 H 17 16 1 1.096103 122.636 359.908 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688488 0.000 0.000 C 2 1 0 2.650058 121.359 0.000 C 3 2 1 2.686061 120.854 359.730 C 4 3 2 2.688468 117.788 0.102 C 5 4 3 2.650059 121.357 0.072 H 2 1 3 2.076493 119.036 179.993 H 3 2 1 2.074462 119.377 180.025 H 5 4 3 2.076487 119.036 179.744 H 6 5 4 2.074469 119.375 179.687 C 4 3 2 2.830580 123.019 179.972 C 11 4 3 2.540557 126.580 0.262 H 11 4 3 2.079770 114.461 180.356 H 12 11 4 2.072021 121.216 179.922 H 12 11 4 2.071309 122.639 359.919 C 1 2 3 2.830593 119.188 180.134 C 16 1 2 2.540535 126.579 180.090 H 16 1 2 2.079800 114.460 359.825 H 17 16 1 2.072068 121.219 179.860 H 17 16 1 2.071335 122.636 359.908 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22547 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22547 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.23 (73.71%) Average number of large shells per batch ... 20.57 (76.07%) Average number of large basis fcns per batch ... 34.37 (77.72%) Maximum spatial batch extension ... 18.76, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.93, 5.23 au Time for grid setup = 0.593 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04981093 -382.0498109306 0.001373 0.001373 0.004458 0.000257 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87144 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.9 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.09%) Average number of basis functions per batch ... 40.82 (68.03%) Average number of large shells per batch ... 18.30 (73.69%) Average number of large basis fcns per batch ... 30.90 (75.71%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.28, 2.43, 2.81 au Final grid set up in 3.1 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000962897 Integrated number of electrons ... 70.000126486 Previous integrated no of electrons ... 69.996891361 Total Energy : -382.05077400 Eh -10396.13009 eV Last Energy change ... -1.6864e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1160e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 8 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050773996 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000025120 -0.000013090 0.001085061 2 C : -0.000003445 0.000007412 -0.000789328 3 C : -0.000041022 0.000013526 0.001845684 4 C : 0.000043201 -0.000016706 -0.000670401 5 C : -0.000007297 -0.000006088 -0.001831020 6 C : 0.000030014 -0.000013148 -0.000581478 7 H : -0.000006589 0.000002397 -0.000207609 8 H : -0.000006601 0.000002119 -0.000163956 9 H : 0.000008503 -0.000000150 0.000240090 10 H : 0.000002550 -0.000005571 0.000373067 11 C : 0.000028123 -0.000057396 0.000054810 12 C : -0.000020265 0.000074748 -0.000001362 13 H : -0.000011154 0.000014316 0.000375495 14 H : 0.000010004 -0.000013565 0.000045190 15 H : 0.000003438 -0.000011701 -0.000037730 16 C : -0.000024582 0.000052139 0.000987400 17 C : 0.000017666 -0.000050925 -0.000210514 18 H : 0.000002466 0.000000934 -0.000356142 19 H : 0.000004317 0.000017738 -0.000140460 20 H : -0.000004204 0.000003086 -0.000016562 Norm of the cartesian gradient ... 0.003309262 RMS gradient ... 0.000427224 MAX gradient ... 0.001845684 ------- TIMINGS ------- Total SCF gradient time ... 13.163 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.686 sec ( 66.0%) XC gradient .... 3.356 sec ( 25.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050773996 Eh Current gradient norm .... 0.003309262 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998716575 Lowest eigenvalues of augmented Hessian: -0.000069926 0.021286826 0.022677502 0.023316271 0.025945667 Length of the computed step .... 0.050712921 The final length of the internal step .... 0.050712921 Converting the step to cartesian space: Initial RMS(Int)= 0.0053456112 Transforming coordinates: Iter 0: RMS(Cart)= 0.0036603154 RMS(Int)= 2.7271837184 Iter 1: RMS(Cart)= 0.0000287282 RMS(Int)= 0.0000150577 Iter 2: RMS(Cart)= 0.0000001543 RMS(Int)= 0.0000001651 Iter 3: RMS(Cart)= 0.0000000016 RMS(Int)= 0.0000000012 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00011879 0.00000500 NO RMS gradient 0.00019446 0.00010000 NO MAX gradient 0.00059981 0.00030000 NO RMS step 0.00534561 0.00200000 NO MAX step 0.01551282 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.89 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000011 -0.0000 1.4227 2. B(C 2,C 1) 1.4024 -0.000018 -0.0000 1.4023 3. B(C 3,C 2) 1.4214 -0.000027 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000015 0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000002 0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000011 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000001 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000005 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000004 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000007 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000012 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000049 -0.0001 1.3443 13. B(H 12,C 10) 1.1006 -0.000009 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000010 0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000007 0.0000 1.0961 16. B(C 15,C 0) 1.4979 -0.000006 -0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000040 -0.0001 1.3443 18. B(H 17,C 15) 1.1006 0.000001 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000005 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000001 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.03 -0.000008 0.02 123.05 22. A(C 1,C 0,C 15) 119.19 -0.000016 -0.01 119.18 23. A(C 1,C 0,C 5) 117.79 0.000023 -0.01 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000003 -0.00 119.60 25. A(C 0,C 1,C 2) 121.36 -0.000005 0.00 121.36 26. A(C 0,C 1,H 6) 119.04 0.000007 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000003 -0.00 119.76 28. A(C 1,C 2,H 7) 119.38 0.000012 -0.01 119.37 29. A(C 1,C 2,C 3) 120.85 -0.000017 0.01 120.86 30. A(C 2,C 3,C 4) 117.79 0.000036 -0.02 117.77 31. A(C 4,C 3,C 10) 119.19 0.000069 -0.01 119.18 32. A(C 2,C 3,C 10) 123.02 -0.000105 0.03 123.05 33. A(C 5,C 4,H 8) 119.61 0.000002 -0.00 119.60 34. A(C 3,C 4,H 8) 119.04 0.000014 -0.01 119.03 35. A(C 3,C 4,C 5) 121.36 -0.000019 0.01 121.37 36. A(C 4,C 5,H 9) 119.37 0.000009 -0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000012 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000022 0.01 120.86 39. A(C 11,C 10,H 12) 118.96 0.000012 0.01 118.97 40. A(C 3,C 10,H 12) 114.46 0.000050 -0.02 114.45 41. A(C 3,C 10,C 11) 126.58 -0.000062 0.00 126.59 42. A(H 13,C 11,H 14) 116.15 0.000013 -0.01 116.13 43. A(C 10,C 11,H 14) 122.64 -0.000003 -0.01 122.63 44. A(C 10,C 11,H 13) 121.22 -0.000010 0.02 121.24 45. A(C 16,C 15,H 17) 118.96 0.000001 0.01 118.97 46. A(C 0,C 15,H 17) 114.46 0.000008 -0.02 114.44 47. A(C 0,C 15,C 16) 126.58 -0.000011 0.01 126.59 48. A(H 18,C 16,H 19) 116.15 0.000013 -0.01 116.14 49. A(C 15,C 16,H 19) 122.64 0.000002 -0.00 122.63 50. A(C 15,C 16,H 18) 121.22 -0.000015 0.01 121.23 51. D(H 6,C 1,C 0,C 5) -179.75 0.000285 -0.53 -180.28 52. D(C 2,C 1,C 0,C 15) -179.87 0.000299 -0.39 -180.26 53. D(H 6,C 1,C 0,C 15) 0.13 0.000043 -0.41 -0.28 54. D(C 2,C 1,C 0,C 5) 0.25 0.000540 -0.51 -0.26 55. D(H 7,C 2,C 1,H 6) 0.03 0.000017 -0.16 -0.12 56. D(C 3,C 2,C 1,H 6) 179.74 -0.000277 0.64 180.37 57. D(C 3,C 2,C 1,C 0) -0.27 -0.000534 0.62 0.35 58. D(H 7,C 2,C 1,C 0) -179.97 -0.000240 -0.17 -180.15 59. D(C 10,C 3,C 2,H 7) -0.32 -0.000469 0.77 0.45 60. D(C 10,C 3,C 2,C 1) 179.97 -0.000174 -0.02 179.95 61. D(C 4,C 3,C 2,H 7) 179.81 -0.000217 0.31 180.12 62. D(C 4,C 3,C 2,C 1) 0.10 0.000078 -0.48 -0.38 63. D(H 8,C 4,C 3,C 2) 179.74 -0.000260 0.89 180.63 64. D(C 5,C 4,C 3,C 10) -179.80 0.000600 -0.20 -180.01 65. D(C 5,C 4,C 3,C 2) 0.07 0.000358 0.24 0.31 66. D(H 8,C 4,C 3,C 10) -0.13 -0.000017 0.45 0.32 67. D(H 9,C 5,C 4,H 8) 0.02 0.000093 0.09 0.10 68. D(C 0,C 5,C 4,H 8) -179.75 0.000275 -0.79 -180.54 69. D(C 0,C 5,C 4,C 3) -0.08 -0.000346 -0.14 -0.22 70. D(H 9,C 5,C 0,C 15) 0.28 0.000330 -0.73 -0.45 71. D(H 9,C 5,C 0,C 1) -179.85 0.000079 -0.61 -180.46 72. D(H 9,C 5,C 4,C 3) 179.69 -0.000527 0.74 180.42 73. D(C 4,C 5,C 0,C 15) -179.95 0.000148 0.15 -179.80 74. D(C 4,C 5,C 0,C 1) -0.08 -0.000104 0.27 0.19 75. D(H 12,C 10,C 3,C 4) 0.22 0.000273 -0.28 -0.06 76. D(H 12,C 10,C 3,C 2) -179.64 0.000529 -0.74 -180.39 77. D(C 11,C 10,C 3,C 4) -179.87 0.000084 -0.12 -179.99 78. D(C 11,C 10,C 3,C 2) 0.26 0.000339 -0.59 -0.32 79. D(H 14,C 11,C 10,C 3) -0.08 0.000190 0.07 -0.01 80. D(H 13,C 11,C 10,H 12) -0.18 -0.000056 0.32 0.15 81. D(H 13,C 11,C 10,C 3) 179.92 0.000142 0.16 180.08 82. D(H 14,C 11,C 10,H 12) 179.82 -0.000007 0.23 180.05 83. D(H 17,C 15,C 0,C 5) 179.70 -0.000417 0.68 180.38 84. D(H 17,C 15,C 0,C 1) -0.17 -0.000162 0.57 0.39 85. D(C 16,C 15,C 0,C 5) -0.04 -0.000020 -0.01 -0.05 86. D(C 16,C 15,C 0,C 1) -179.91 0.000235 -0.13 -180.04 87. D(H 19,C 16,C 15,H 17) -179.82 0.000163 -0.38 -180.20 88. D(H 19,C 16,C 15,C 0) -0.09 -0.000251 0.36 0.27 89. D(H 18,C 16,C 15,H 17) 0.13 0.000079 -0.32 -0.18 90. D(H 18,C 16,C 15,C 0) 179.86 -0.000334 0.42 180.28 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435156 -0.047902 0.000640 C 0.737922 1.192219 -0.000627 C -0.663534 1.241569 -0.003448 C -1.435214 0.047864 0.002443 C -0.737940 -1.192259 0.003062 C 0.663536 -1.241649 0.004527 H 1.314033 2.127921 0.000977 H -1.167942 2.216581 -0.002013 H -1.314058 -2.127936 -0.002957 H 1.167910 -2.216655 -0.002052 C -2.933077 0.043442 0.000834 C -3.737511 1.120530 -0.000019 H -3.385576 -0.959822 -0.000744 H -4.828916 1.015068 0.000166 H -3.351626 2.146479 0.000593 C 2.933019 -0.043488 -0.002304 C 3.737594 -1.120481 -0.000758 H 3.385414 0.959807 0.001568 H 4.828966 -1.014815 0.001383 H 3.351845 -2.146471 -0.001270 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712053 -0.090522 0.001209 1 C 6.0000 0 12.011 1.394471 2.252967 -0.001185 2 C 6.0000 0 12.011 -1.253897 2.346225 -0.006516 3 C 6.0000 0 12.011 -2.712162 0.090450 0.004616 4 C 6.0000 0 12.011 -1.394504 -2.253043 0.005786 5 C 6.0000 0 12.011 1.253901 -2.346377 0.008556 6 H 1.0000 0 1.008 2.483162 4.021187 0.001846 7 H 1.0000 0 1.008 -2.207091 4.188732 -0.003804 8 H 1.0000 0 1.008 -2.483210 -4.021217 -0.005588 9 H 1.0000 0 1.008 2.207029 -4.188872 -0.003878 10 C 6.0000 0 12.011 -5.542712 0.082093 0.001575 11 C 6.0000 0 12.011 -7.062873 2.117495 -0.000035 12 H 1.0000 0 1.008 -6.397812 -1.813801 -0.001407 13 H 1.0000 0 1.008 -9.125329 1.918201 0.000314 14 H 1.0000 0 1.008 -6.333656 4.056257 0.001121 15 C 6.0000 0 12.011 5.542603 -0.082181 -0.004355 16 C 6.0000 0 12.011 7.063030 -2.117402 -0.001432 17 H 1.0000 0 1.008 6.397505 1.813772 0.002963 18 H 1.0000 0 1.008 9.125422 -1.917723 0.002613 19 H 1.0000 0 1.008 6.334069 -4.056243 -0.002399 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422686 0.000 0.000 C 2 1 0 1.402328 121.363 0.000 C 3 2 1 1.421427 120.863 0.356 C 4 3 2 1.422708 117.771 359.627 C 5 4 3 1.402347 121.366 0.310 H 2 1 3 1.098837 119.033 179.980 H 3 2 1 1.097761 119.371 179.860 H 5 4 3 1.098836 119.030 180.628 H 6 5 4 1.097758 119.370 180.420 C 4 3 2 1.497870 123.050 179.952 C 11 4 3 1.344334 126.585 359.676 H 11 4 3 1.100589 114.446 179.614 H 12 11 4 1.096489 121.235 180.083 H 12 11 4 1.096120 122.633 0.000 C 1 2 3 1.497872 119.177 179.739 C 16 1 2 1.344342 126.593 179.956 H 16 1 2 1.100580 114.439 0.394 H 17 16 1 1.096477 121.232 180.280 H 17 16 1 1.096111 122.633 0.263 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688488 0.000 0.000 C 2 1 0 2.650015 121.363 0.000 C 3 2 1 2.686109 120.863 0.356 C 4 3 2 2.688528 117.771 359.627 C 5 4 3 2.650051 121.366 0.310 H 2 1 3 2.076501 119.033 179.980 H 3 2 1 2.074468 119.371 179.860 H 5 4 3 2.076499 119.030 180.628 H 6 5 4 2.074462 119.370 180.420 C 4 3 2 2.830564 123.050 179.952 C 11 4 3 2.540423 126.585 359.676 H 11 4 3 2.079812 114.446 179.614 H 12 11 4 2.072063 121.235 180.083 H 12 11 4 2.071366 122.633 0.000 C 1 2 3 2.830569 119.177 179.739 C 16 1 2 2.540439 126.593 179.956 H 16 1 2 2.079795 114.439 0.394 H 17 16 1 2.072041 121.232 180.280 H 17 16 1 2.071350 122.633 0.263 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22543 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22543 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.60%) Average number of basis functions per batch ... 44.21 (73.69%) Average number of large shells per batch ... 20.55 (75.99%) Average number of large basis fcns per batch ... 34.34 (77.66%) Maximum spatial batch extension ... 18.76, 20.50, 25.61 au Average spatial batch extension ... 3.27, 3.94, 5.19 au Time for grid setup = 0.603 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04981778 -382.0498177755 0.000679 0.000679 0.003220 0.000218 *** Restarting incremental Fock matrix formation *** 1 -382.04977607 0.0000417063 0.000005 0.000071 0.000154 0.000005 2 -382.04977606 0.0000000140 0.000039 0.000082 0.000155 0.000005 3 -382.04977607 -0.0000000147 0.000007 0.000051 0.000116 0.000005 4 -382.04977606 0.0000000133 0.000027 0.000066 0.000119 0.000005 5 -382.04977607 -0.0000000136 0.000009 0.000127 0.000141 0.000007 6 -382.04977605 0.0000000179 0.000032 0.000102 0.000107 0.000006 7 -382.04977607 -0.0000000185 0.000007 0.000057 0.000088 0.000004 8 -382.04977606 0.0000000072 0.000025 0.000048 0.000071 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87142 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 87142 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.86 (62.15%) Average number of basis functions per batch ... 40.86 (68.09%) Average number of large shells per batch ... 18.32 (73.68%) Average number of large basis fcns per batch ... 30.92 (75.69%) Maximum spatial batch extension ... 17.34, 20.21, 23.20 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963870 Integrated number of electrons ... 70.000127977 Previous integrated no of electrons ... 69.996886435 Total Energy : -382.05073994 Eh -10396.12916 eV Last Energy change ... -8.0877e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8167e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 22 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050739942 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000030505 -0.000019456 -0.000253197 2 C : -0.000018757 0.000002767 0.000514607 3 C : 0.000051109 -0.000030570 -0.003306230 4 C : -0.000058227 0.000044747 0.002268211 5 C : 0.000019855 -0.000004903 0.000267172 6 C : -0.000015817 0.000002865 0.002642316 7 H : -0.000000937 0.000002279 0.000176860 8 H : -0.000000496 -0.000000269 0.000206272 9 H : 0.000000575 0.000002008 -0.000698728 10 H : -0.000007574 0.000005909 -0.000789894 11 C : -0.000022025 0.000003004 0.000235352 12 C : 0.000016799 -0.000050927 -0.000538356 13 H : 0.000005775 -0.000009150 -0.000178581 14 H : -0.000008282 0.000025179 0.000024579 15 H : 0.000005247 0.000002387 0.000075882 16 C : 0.000001397 -0.000027694 -0.001947691 17 C : 0.000010264 0.000046009 0.000644222 18 H : -0.000020062 0.000009991 0.000475617 19 H : -0.000002137 -0.000001746 0.000243797 20 H : 0.000012735 -0.000002310 -0.000063014 Norm of the cartesian gradient ... 0.005435527 RMS gradient ... 0.000701724 MAX gradient ... 0.003306230 ------- TIMINGS ------- Total SCF gradient time ... 13.270 sec One electron gradient .... 0.170 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.749 sec ( 65.9%) XC gradient .... 3.388 sec ( 25.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050739942 Eh Current gradient norm .... 0.005435527 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999465830 Lowest eigenvalues of augmented Hessian: -0.000075306 0.021174363 0.023085227 0.025511750 0.025971222 Length of the computed step .... 0.032698563 The final length of the internal step .... 0.032698563 Converting the step to cartesian space: Initial RMS(Int)= 0.0034467312 Transforming coordinates: Iter 0: RMS(Cart)= 0.0025593479 RMS(Int)= 1.8715766062 Iter 1: RMS(Cart)= 0.0000108450 RMS(Int)= 0.0000073128 Iter 2: RMS(Cart)= 0.0000000688 RMS(Int)= 0.0000000551 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00003405 0.00000500 NO RMS gradient 0.00024824 0.00010000 NO MAX gradient 0.00081568 0.00030000 NO RMS step 0.00344673 0.00200000 NO MAX step 0.01200664 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.69 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 -0.000009 -0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000029 0.0000 1.4023 3. B(C 3,C 2) 1.4214 0.000001 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000023 -0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000017 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000019 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 0.000002 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000001 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000003 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000003 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000000 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000022 0.0000 1.3443 13. B(H 12,C 10) 1.1006 0.000004 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000005 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000007 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000002 0.0000 1.4979 17. B(C 16,C 15) 1.3443 -0.000016 0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000001 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000003 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000000 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.05 0.000101 -0.01 123.04 22. A(C 1,C 0,C 15) 119.18 -0.000081 0.01 119.18 23. A(C 1,C 0,C 5) 117.78 -0.000020 0.00 117.78 24. A(C 2,C 1,H 6) 119.60 -0.000009 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000019 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000010 0.00 119.03 27. A(C 3,C 2,H 7) 119.76 -0.000013 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000013 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 0.000022 -0.00 120.86 30. A(C 2,C 3,C 4) 117.77 -0.000035 0.00 117.78 31. A(C 4,C 3,C 10) 119.18 0.000028 0.00 119.18 32. A(C 2,C 3,C 10) 123.05 0.000004 -0.01 123.04 33. A(C 5,C 4,H 8) 119.60 -0.000003 0.00 119.60 34. A(C 3,C 4,H 8) 119.03 -0.000012 0.00 119.03 35. A(C 3,C 4,C 5) 121.37 0.000013 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000006 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000001 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000002 -0.00 120.86 39. A(C 11,C 10,H 12) 118.97 0.000032 -0.01 118.96 40. A(C 3,C 10,H 12) 114.45 0.000017 0.00 114.45 41. A(C 3,C 10,C 11) 126.59 -0.000049 0.00 126.59 42. A(H 13,C 11,H 14) 116.13 -0.000017 0.01 116.14 43. A(C 10,C 11,H 14) 122.63 -0.000027 0.00 122.64 44. A(C 10,C 11,H 13) 121.24 0.000043 -0.01 121.23 45. A(C 16,C 15,H 17) 118.97 -0.000019 -0.00 118.96 46. A(C 0,C 15,H 17) 114.44 -0.000065 0.01 114.45 47. A(C 0,C 15,C 16) 126.59 0.000080 -0.01 126.59 48. A(H 18,C 16,H 19) 116.14 -0.000012 0.00 116.14 49. A(C 15,C 16,H 19) 122.63 0.000013 0.00 122.63 50. A(C 15,C 16,H 18) 121.23 -0.000001 -0.01 121.23 51. D(H 6,C 1,C 0,C 5) 179.73 -0.000202 0.13 179.85 52. D(C 2,C 1,C 0,C 15) 179.74 -0.000424 0.33 180.07 53. D(H 6,C 1,C 0,C 15) -0.28 -0.000250 0.22 -0.06 54. D(C 2,C 1,C 0,C 5) -0.25 -0.000377 0.23 -0.02 55. D(H 7,C 2,C 1,H 6) -0.12 -0.000177 0.16 0.04 56. D(C 3,C 2,C 1,H 6) -179.62 0.000403 -0.36 -179.98 57. D(C 3,C 2,C 1,C 0) 0.36 0.000578 -0.46 -0.10 58. D(H 7,C 2,C 1,C 0) 179.86 -0.000002 0.06 179.92 59. D(C 10,C 3,C 2,H 7) 0.45 0.000534 -0.40 0.05 60. D(C 10,C 3,C 2,C 1) 179.95 -0.000048 0.12 180.07 61. D(C 4,C 3,C 2,H 7) -179.87 0.000001 0.04 -179.83 62. D(C 4,C 3,C 2,C 1) -0.37 -0.000582 0.56 0.19 63. D(H 8,C 4,C 3,C 2) -179.37 0.000816 -0.69 -180.06 64. D(C 5,C 4,C 3,C 10) 180.00 -0.000096 -0.02 179.98 65. D(C 5,C 4,C 3,C 2) 0.31 0.000416 -0.45 -0.14 66. D(H 8,C 4,C 3,C 10) 0.32 0.000303 -0.26 0.06 67. D(H 9,C 5,C 4,H 8) 0.10 0.000135 -0.13 -0.03 68. D(C 0,C 5,C 4,H 8) 179.45 -0.000641 0.47 179.93 69. D(C 0,C 5,C 4,C 3) -0.23 -0.000239 0.23 0.00 70. D(H 9,C 5,C 0,C 15) -0.45 -0.000522 0.39 -0.06 71. D(H 9,C 5,C 0,C 1) 179.54 -0.000572 0.49 180.03 72. D(H 9,C 5,C 4,C 3) -179.58 0.000537 -0.37 -179.95 73. D(C 4,C 5,C 0,C 15) -179.80 0.000256 -0.21 -180.02 74. D(C 4,C 5,C 0,C 1) 0.19 0.000207 -0.11 0.07 75. D(H 12,C 10,C 3,C 4) -0.06 0.000012 -0.02 -0.08 76. D(H 12,C 10,C 3,C 2) 179.61 -0.000530 0.42 180.03 77. D(C 11,C 10,C 3,C 4) -179.99 0.000168 -0.09 -180.08 78. D(C 11,C 10,C 3,C 2) -0.32 -0.000373 0.35 0.03 79. D(H 14,C 11,C 10,C 3) -0.01 -0.000295 0.09 0.08 80. D(H 13,C 11,C 10,H 12) 0.15 0.000155 -0.12 0.03 81. D(H 13,C 11,C 10,C 3) -179.92 -0.000008 -0.04 -179.96 82. D(H 14,C 11,C 10,H 12) -179.95 -0.000132 0.02 -179.93 83. D(H 17,C 15,C 0,C 5) -179.61 0.000399 -0.28 -179.90 84. D(H 17,C 15,C 0,C 1) 0.39 0.000450 -0.38 0.01 85. D(C 16,C 15,C 0,C 5) -0.05 -0.000188 0.14 0.09 86. D(C 16,C 15,C 0,C 1) 179.96 -0.000138 0.04 180.00 87. D(H 19,C 16,C 15,H 17) 179.81 -0.000104 0.15 179.95 88. D(H 19,C 16,C 15,C 0) 0.26 0.000508 -0.30 -0.04 89. D(H 18,C 16,C 15,H 17) -0.18 -0.000142 0.17 -0.01 90. D(H 18,C 16,C 15,C 0) -179.72 0.000470 -0.28 -180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435165 -0.047719 -0.000722 C 0.737898 1.192374 -0.000472 C -0.663582 1.241635 0.000788 C -1.435133 0.047835 -0.000469 C -0.737834 -1.192245 0.001040 C 0.663642 -1.241525 0.000862 H 1.313972 2.128097 0.000825 H -1.168082 2.216594 0.002382 H -1.313912 -2.127965 0.001047 H 1.168122 -2.216495 0.001247 C -2.933005 0.043418 -0.000780 C -3.737481 1.120493 -0.000517 H -3.385583 -0.959807 -0.001179 H -4.828864 1.014831 -0.000162 H -3.351689 2.146466 -0.001296 C 2.933038 -0.043455 -0.000588 C 3.737391 -1.120626 -0.000764 H 3.385713 0.959720 -0.000116 H 4.828780 -1.015088 -0.000644 H 3.351444 -2.146537 -0.000482 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712069 -0.090176 -0.001365 1 C 6.0000 0 12.011 1.394425 2.253261 -0.000892 2 C 6.0000 0 12.011 -1.253989 2.346350 0.001489 3 C 6.0000 0 12.011 -2.712009 0.090395 -0.000886 4 C 6.0000 0 12.011 -1.394304 -2.253016 0.001965 5 C 6.0000 0 12.011 1.254101 -2.346143 0.001629 6 H 1.0000 0 1.008 2.483048 4.021520 0.001560 7 H 1.0000 0 1.008 -2.207356 4.188757 0.004501 8 H 1.0000 0 1.008 -2.482933 -4.021272 0.001978 9 H 1.0000 0 1.008 2.207431 -4.188569 0.002356 10 C 6.0000 0 12.011 -5.542576 0.082048 -0.001474 11 C 6.0000 0 12.011 -7.062816 2.117424 -0.000978 12 H 1.0000 0 1.008 -6.397825 -1.813772 -0.002228 13 H 1.0000 0 1.008 -9.125230 1.917753 -0.000306 14 H 1.0000 0 1.008 -6.333774 4.056232 -0.002449 15 C 6.0000 0 12.011 5.542639 -0.082118 -0.001110 16 C 6.0000 0 12.011 7.062646 -2.117677 -0.001444 17 H 1.0000 0 1.008 6.398071 1.813607 -0.000219 18 H 1.0000 0 1.008 9.125072 -1.918239 -0.001216 19 H 1.0000 0 1.008 6.333312 -4.056367 -0.000910 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422678 0.000 0.000 C 2 1 0 1.402346 121.361 0.000 C 3 2 1 1.421426 120.861 359.891 C 4 3 2 1.422683 117.776 0.186 C 5 4 3 1.402342 121.363 359.865 H 2 1 3 1.098836 119.034 179.874 H 3 2 1 1.097756 119.373 179.914 H 5 4 3 1.098835 119.032 179.944 H 6 5 4 1.097755 119.372 180.048 C 4 3 2 1.497878 123.043 180.071 C 11 4 3 1.344348 126.587 0.030 H 11 4 3 1.100585 114.450 180.035 H 12 11 4 1.096485 121.227 180.038 H 12 11 4 1.096110 122.636 0.079 C 1 2 3 1.497879 119.185 180.066 C 16 1 2 1.344352 126.587 179.999 H 16 1 2 1.100579 114.450 0.000 H 17 16 1 1.096479 121.226 180.000 H 17 16 1 1.096106 122.634 359.966 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688472 0.000 0.000 C 2 1 0 2.650050 121.361 0.000 C 3 2 1 2.686105 120.861 359.891 C 4 3 2 2.688481 117.776 0.186 C 5 4 3 2.650042 121.363 359.865 H 2 1 3 2.076499 119.034 179.874 H 3 2 1 2.074458 119.373 179.914 H 5 4 3 2.076497 119.032 179.944 H 6 5 4 2.074456 119.372 180.048 C 4 3 2 2.830580 123.043 180.071 C 11 4 3 2.540450 126.587 0.030 H 11 4 3 2.079804 114.450 180.035 H 12 11 4 2.072057 121.227 180.038 H 12 11 4 2.071347 122.636 0.079 C 1 2 3 2.830581 119.185 180.066 C 16 1 2 2.540457 126.587 179.999 H 16 1 2 2.079793 114.450 0.000 H 17 16 1 2.072046 121.226 180.000 H 17 16 1 2.071340 122.634 359.966 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22548 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22548 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.02 (67.56%) Average number of basis functions per batch ... 44.18 (73.64%) Average number of large shells per batch ... 20.55 (76.06%) Average number of large basis fcns per batch ... 34.34 (77.73%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.22 au Time for grid setup = 0.599 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983017 -382.0498301667 0.000730 0.000730 0.002364 0.000152 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87144 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87144 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.85 (62.12%) Average number of basis functions per batch ... 40.83 (68.05%) Average number of large shells per batch ... 18.31 (73.68%) Average number of large basis fcns per batch ... 30.91 (75.71%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.28, 2.44, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963497 Integrated number of electrons ... 70.000127523 Previous integrated no of electrons ... 69.996888251 Total Energy : -382.05079881 Eh -10396.13076 eV Last Energy change ... -5.1516e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.5877e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 8 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050798815 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000005095 0.000007815 -0.000682989 2 C : -0.000002191 -0.000000796 -0.000537788 3 C : 0.000018003 -0.000010302 0.000754650 4 C : -0.000022698 0.000019242 -0.000940276 5 C : 0.000012720 0.000006625 0.000591454 6 C : -0.000006403 0.000006907 0.000442216 7 H : -0.000001041 0.000001510 0.000156214 8 H : -0.000001040 -0.000004126 0.000171275 9 H : -0.000000046 -0.000001477 -0.000006779 10 H : -0.000000371 0.000002830 0.000037782 11 C : 0.000001941 0.000001941 -0.000132280 12 C : 0.000001378 -0.000024535 0.000189072 13 H : 0.000003818 -0.000006813 -0.000042066 14 H : -0.000003353 -0.000006308 0.000038306 15 H : -0.000009296 0.000001673 -0.000087546 16 C : 0.000013038 0.000001910 0.000078466 17 C : -0.000006688 0.000007352 -0.000132771 18 H : 0.000005081 -0.000002172 0.000053371 19 H : 0.000001088 -0.000007780 0.000015696 20 H : -0.000008977 0.000006394 0.000034203 Norm of the cartesian gradient ... 0.001704441 RMS gradient ... 0.000220042 MAX gradient ... 0.000940276 ------- TIMINGS ------- Total SCF gradient time ... 13.158 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.744 sec ( 66.5%) XC gradient .... 3.306 sec ( 25.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050798815 Eh Current gradient norm .... 0.001704441 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999475217 Lowest eigenvalues of augmented Hessian: -0.000024282 0.019928308 0.023051578 0.025279291 0.025965668 Length of the computed step .... 0.032409757 The final length of the internal step .... 0.032409757 Converting the step to cartesian space: Initial RMS(Int)= 0.0034162884 Transforming coordinates: Iter 0: RMS(Cart)= 0.0038272782 RMS(Int)= 2.6472391137 Iter 1: RMS(Cart)= 0.0000137437 RMS(Int)= 0.0000074413 Iter 2: RMS(Cart)= 0.0000000703 RMS(Int)= 0.0000000563 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00005887 0.00000500 NO RMS gradient 0.00009477 0.00010000 YES MAX gradient 0.00040978 0.00030000 NO RMS step 0.00341629 0.00200000 NO MAX step 0.01137304 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.02 Max(Dihed) 0.65 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000005 -0.0000 1.4227 2. B(C 2,C 1) 1.4023 0.000022 -0.0000 1.4023 3. B(C 3,C 2) 1.4214 0.000016 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 -0.000014 -0.0000 1.4227 5. B(C 5,C 0) 1.4214 -0.000014 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000026 0.0000 1.4024 7. B(H 6,C 1) 1.0988 0.000001 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000003 0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000001 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000003 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000003 0.0000 1.4979 12. B(C 11,C 10) 1.3443 -0.000012 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000003 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000003 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000001 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000001 0.0000 1.4979 17. B(C 16,C 15) 1.3444 -0.000009 0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000002 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000001 0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000000 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.04 -0.000056 -0.00 123.04 22. A(C 1,C 0,C 15) 119.18 0.000064 -0.00 119.18 23. A(C 1,C 0,C 5) 117.78 -0.000008 0.00 117.78 24. A(C 2,C 1,H 6) 119.61 0.000004 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000007 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 0.000003 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 -0.000003 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000001 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 0.000004 -0.00 120.86 30. A(C 2,C 3,C 4) 117.78 -0.000017 0.01 117.78 31. A(C 4,C 3,C 10) 119.18 -0.000063 0.01 119.19 32. A(C 2,C 3,C 10) 123.04 0.000080 -0.02 123.02 33. A(C 5,C 4,H 8) 119.60 -0.000006 0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000008 0.00 119.04 35. A(C 3,C 4,C 5) 121.36 0.000014 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000008 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000006 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000014 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000021 -0.00 118.96 40. A(C 3,C 10,H 12) 114.45 -0.000030 0.01 114.46 41. A(C 3,C 10,C 11) 126.59 0.000051 -0.01 126.58 42. A(H 13,C 11,H 14) 116.14 -0.000004 0.01 116.14 43. A(C 10,C 11,H 14) 122.64 0.000014 0.00 122.64 44. A(C 10,C 11,H 13) 121.23 -0.000010 -0.01 121.22 45. A(C 16,C 15,H 17) 118.96 0.000024 -0.00 118.96 46. A(C 0,C 15,H 17) 114.45 0.000038 0.00 114.45 47. A(C 0,C 15,C 16) 126.59 -0.000062 0.00 126.59 48. A(H 18,C 16,H 19) 116.14 0.000000 0.00 116.14 49. A(C 15,C 16,H 19) 122.63 -0.000023 0.00 122.64 50. A(C 15,C 16,H 18) 121.23 0.000023 -0.01 121.22 51. D(H 6,C 1,C 0,C 5) 179.85 -0.000254 0.65 180.50 52. D(C 2,C 1,C 0,C 15) -179.93 0.000107 -0.10 -180.04 53. D(H 6,C 1,C 0,C 15) -0.06 -0.000059 0.23 0.17 54. D(C 2,C 1,C 0,C 5) -0.02 -0.000089 0.32 0.29 55. D(H 7,C 2,C 1,H 6) 0.04 0.000077 -0.05 -0.01 56. D(C 3,C 2,C 1,H 6) -179.98 -0.000071 -0.09 -180.07 57. D(C 3,C 2,C 1,C 0) -0.11 -0.000238 0.25 0.14 58. D(H 7,C 2,C 1,C 0) 179.91 -0.000090 0.28 180.20 59. D(C 10,C 3,C 2,H 7) 0.05 0.000048 -0.20 -0.15 60. D(C 10,C 3,C 2,C 1) -179.93 0.000197 -0.16 -180.09 61. D(C 4,C 3,C 2,H 7) -179.84 0.000261 -0.62 -180.46 62. D(C 4,C 3,C 2,C 1) 0.19 0.000410 -0.58 -0.39 63. D(H 8,C 4,C 3,C 2) 179.94 -0.000174 0.06 180.01 64. D(C 5,C 4,C 3,C 10) 179.97 -0.000062 -0.09 179.89 65. D(C 5,C 4,C 3,C 2) -0.13 -0.000267 0.34 0.21 66. D(H 8,C 4,C 3,C 10) 0.05 0.000030 -0.36 -0.31 67. D(H 9,C 5,C 4,H 8) -0.03 -0.000045 -0.01 -0.04 68. D(C 0,C 5,C 4,H 8) 179.93 -0.000147 0.51 180.44 69. D(C 0,C 5,C 4,C 3) 0.01 -0.000054 0.23 0.24 70. D(H 9,C 5,C 0,C 15) -0.06 -0.000073 0.38 0.32 71. D(H 9,C 5,C 0,C 1) -179.97 0.000130 -0.04 -180.01 72. D(H 9,C 5,C 4,C 3) -179.95 0.000048 -0.29 -180.24 73. D(C 4,C 5,C 0,C 15) 179.98 0.000030 -0.13 179.85 74. D(C 4,C 5,C 0,C 1) 0.07 0.000233 -0.56 -0.48 75. D(H 12,C 10,C 3,C 4) -0.08 -0.000134 0.22 0.14 76. D(H 12,C 10,C 3,C 2) -179.96 0.000082 -0.20 -180.16 77. D(C 11,C 10,C 3,C 4) 179.91 -0.000163 0.27 180.18 78. D(C 11,C 10,C 3,C 2) 0.03 0.000053 -0.14 -0.11 79. D(H 14,C 11,C 10,C 3) 0.08 0.000094 -0.17 -0.10 80. D(H 13,C 11,C 10,H 12) 0.03 0.000003 -0.10 -0.07 81. D(H 13,C 11,C 10,C 3) -179.96 0.000033 -0.16 -180.12 82. D(H 14,C 11,C 10,H 12) -179.93 0.000064 -0.12 -180.04 83. D(H 17,C 15,C 0,C 5) -179.90 0.000160 -0.57 -180.47 84. D(H 17,C 15,C 0,C 1) 0.01 -0.000046 -0.15 -0.14 85. D(C 16,C 15,C 0,C 5) 0.09 0.000136 -0.32 -0.23 86. D(C 16,C 15,C 0,C 1) 180.00 -0.000070 0.10 180.10 87. D(H 19,C 16,C 15,H 17) 179.95 -0.000045 0.16 180.11 88. D(H 19,C 16,C 15,C 0) -0.03 -0.000020 -0.10 -0.13 89. D(H 18,C 16,C 15,H 17) -0.01 0.000017 0.09 0.08 90. D(H 18,C 16,C 15,C 0) 180.00 0.000042 -0.17 179.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435027 -0.047823 0.001866 C 0.737718 1.192239 0.000546 C -0.663758 1.241427 -0.001067 C -1.435144 0.047544 0.001631 C -0.737858 -1.192532 -0.002543 C 0.663640 -1.241711 -0.004924 H 1.313752 2.127979 -0.002707 H -1.168340 2.216336 -0.005479 H -1.313886 -2.128278 -0.000547 H 1.168220 -2.216633 -0.004216 C -2.933019 0.043431 0.001881 C -3.737172 1.120780 0.001944 H -3.385936 -0.959631 0.001172 H -4.828567 1.015358 0.000137 H -3.351068 2.146624 0.003330 C 2.932904 -0.043400 0.002946 C 3.737439 -1.120458 0.002298 H 3.385508 0.959807 0.000280 H 4.828801 -1.014601 0.000490 H 3.351737 -2.146457 0.002963 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711808 -0.090373 0.003526 1 C 6.0000 0 12.011 1.394086 2.253005 0.001031 2 C 6.0000 0 12.011 -1.254321 2.345956 -0.002017 3 C 6.0000 0 12.011 -2.712029 0.089845 0.003082 4 C 6.0000 0 12.011 -1.394349 -2.253560 -0.004806 5 C 6.0000 0 12.011 1.254099 -2.346495 -0.009304 6 H 1.0000 0 1.008 2.482631 4.021297 -0.005115 7 H 1.0000 0 1.008 -2.207843 4.188268 -0.010355 8 H 1.0000 0 1.008 -2.482885 -4.021862 -0.001033 9 H 1.0000 0 1.008 2.207616 -4.188829 -0.007967 10 C 6.0000 0 12.011 -5.542602 0.082072 0.003555 11 C 6.0000 0 12.011 -7.062232 2.117968 0.003673 12 H 1.0000 0 1.008 -6.398491 -1.813439 0.002216 13 H 1.0000 0 1.008 -9.124669 1.918748 0.000258 14 H 1.0000 0 1.008 -6.332600 4.056532 0.006292 15 C 6.0000 0 12.011 5.542385 -0.082014 0.005566 16 C 6.0000 0 12.011 7.062737 -2.117358 0.004342 17 H 1.0000 0 1.008 6.397683 1.813773 0.000530 18 H 1.0000 0 1.008 9.125111 -1.917319 0.000926 19 H 1.0000 0 1.008 6.333865 -4.056217 0.005600 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422672 0.000 0.000 C 2 1 0 1.402340 121.360 0.000 C 3 2 1 1.421407 120.857 0.144 C 4 3 2 1.422679 117.784 359.611 C 5 4 3 1.402363 121.359 0.200 H 2 1 3 1.098833 119.034 180.209 H 3 2 1 1.097757 119.375 180.205 H 5 4 3 1.098832 119.035 179.999 H 6 5 4 1.097758 119.374 179.765 C 4 3 2 1.497880 123.024 179.918 C 11 4 3 1.344375 126.581 359.880 H 11 4 3 1.100576 114.458 179.832 H 12 11 4 1.096476 121.221 179.878 H 12 11 4 1.096099 122.636 359.906 C 1 2 3 1.497883 119.181 179.973 C 16 1 2 1.344371 126.590 180.103 H 16 1 2 1.100582 114.452 359.867 H 17 16 1 1.096484 121.219 179.834 H 17 16 1 1.096103 122.638 359.869 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688461 0.000 0.000 C 2 1 0 2.650039 121.360 0.000 C 3 2 1 2.686070 120.857 0.144 C 4 3 2 2.688474 117.784 359.611 C 5 4 3 2.650081 121.359 0.200 H 2 1 3 2.076493 119.034 180.209 H 3 2 1 2.074461 119.375 180.205 H 5 4 3 2.076492 119.035 179.999 H 6 5 4 2.074462 119.374 179.765 C 4 3 2 2.830584 123.024 179.918 C 11 4 3 2.540501 126.581 359.880 H 11 4 3 2.079786 114.458 179.832 H 12 11 4 2.072040 121.221 179.878 H 12 11 4 2.071328 122.636 359.906 C 1 2 3 2.830590 119.181 179.973 C 16 1 2 2.540492 126.590 180.103 H 16 1 2 2.079799 114.452 359.867 H 17 16 1 2.072055 121.219 179.834 H 17 16 1 2.071335 122.638 359.869 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22548 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22548 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.01 (67.53%) Average number of basis functions per batch ... 44.17 (73.62%) Average number of large shells per batch ... 20.56 (76.10%) Average number of large basis fcns per batch ... 34.35 (77.76%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.26, 3.93, 5.25 au Time for grid setup = 0.786 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04982122 -382.0498212191 0.000442 0.000442 0.002557 0.000172 *** Restarting incremental Fock matrix formation *** 1 -382.04978109 0.0000401314 0.000005 0.000107 0.000208 0.000007 2 -382.04978106 0.0000000286 0.000055 0.000107 0.000200 0.000007 3 -382.04978109 -0.0000000281 0.000006 0.000075 0.000118 0.000005 4 -382.04978107 0.0000000144 0.000032 0.000081 0.000107 0.000005 5 -382.04978109 -0.0000000143 0.000005 0.000057 0.000080 0.000004 6 -382.04978108 0.0000000056 0.000015 0.000041 0.000057 0.000003 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87143 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.08%) Average number of basis functions per batch ... 40.80 (68.01%) Average number of large shells per batch ... 18.33 (73.83%) Average number of large basis fcns per batch ... 30.95 (75.84%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.29, 2.46, 2.82 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963148 Integrated number of electrons ... 70.000126992 Previous integrated no of electrons ... 69.996890093 Total Energy : -382.05074424 Eh -10396.12928 eV Last Energy change ... -6.3076e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8395e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 18 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050744236 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000017856 -0.000025048 0.002673930 2 C : -0.000003910 -0.000001764 0.000495550 3 C : -0.000014335 0.000002347 -0.001110628 4 C : 0.000022991 -0.000027966 0.002436809 5 C : -0.000013777 -0.000000046 -0.000762104 6 C : 0.000022345 0.000000785 -0.003373747 7 H : -0.000003141 0.000000148 -0.000380319 8 H : -0.000002945 -0.000000613 -0.000487444 9 H : 0.000004670 -0.000000943 0.000240342 10 H : -0.000000193 -0.000001068 0.000128156 11 C : -0.000013034 -0.000039406 0.000049937 12 C : 0.000009906 0.000040814 0.000071390 13 H : -0.000021118 0.000013668 -0.000088526 14 H : 0.000001128 0.000014639 -0.000207694 15 H : 0.000025153 -0.000014055 0.000150129 16 C : -0.000031693 0.000003069 0.000852954 17 C : 0.000025930 -0.000005521 -0.000232307 18 H : -0.000011816 0.000009015 -0.000321715 19 H : -0.000001438 0.000035409 -0.000207841 20 H : 0.000022952 -0.000003212 0.000072942 Norm of the cartesian gradient ... 0.005292744 RMS gradient ... 0.000683290 MAX gradient ... 0.003373747 ------- TIMINGS ------- Total SCF gradient time ... 13.222 sec One electron gradient .... 0.170 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.717 sec ( 65.9%) XC gradient .... 3.393 sec ( 25.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050744236 Eh Current gradient norm .... 0.005292744 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999678204 Lowest eigenvalues of augmented Hessian: -0.000066466 0.022232289 0.025077619 0.025778429 0.026021144 Length of the computed step .... 0.025375227 The final length of the internal step .... 0.025375227 Converting the step to cartesian space: Initial RMS(Int)= 0.0026747838 Transforming coordinates: Iter 0: RMS(Cart)= 0.0028689122 RMS(Int)= 1.7513003732 Iter 1: RMS(Cart)= 0.0000097949 RMS(Int)= 0.0000045553 Iter 2: RMS(Cart)= 0.0000000444 RMS(Int)= 0.0000000335 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00005458 0.00000500 NO RMS gradient 0.00029381 0.00010000 NO MAX gradient 0.00109851 0.00030000 NO RMS step 0.00267478 0.00200000 NO MAX step 0.00994207 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.57 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 -0.000032 0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000070 0.0000 1.4023 3. B(C 3,C 2) 1.4214 -0.000044 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000033 0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000038 -0.0000 1.4214 6. B(C 5,C 4) 1.4024 0.000071 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000003 0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000001 0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000005 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000016 -0.0000 1.3444 13. B(H 12,C 10) 1.1006 -0.000006 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000003 0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000001 0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000002 -0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000012 -0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000002 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000001 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000002 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.04 0.000162 -0.00 123.04 22. A(C 1,C 0,C 15) 119.18 -0.000169 0.00 119.18 23. A(C 1,C 0,C 5) 117.78 0.000004 -0.00 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000012 -0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000023 0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000012 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 -0.000008 -0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000005 -0.00 119.37 29. A(C 1,C 2,C 3) 120.86 0.000013 0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000009 -0.00 117.78 31. A(C 4,C 3,C 10) 119.19 0.000187 -0.01 119.18 32. A(C 2,C 3,C 10) 123.02 -0.000198 0.01 123.03 33. A(C 5,C 4,H 8) 119.61 0.000009 -0.00 119.61 34. A(C 3,C 4,H 8) 119.04 0.000014 -0.00 119.03 35. A(C 3,C 4,C 5) 121.36 -0.000023 0.00 121.36 36. A(C 4,C 5,H 9) 119.37 0.000012 -0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000017 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000035 0.00 120.86 39. A(C 11,C 10,H 12) 118.96 0.000066 0.00 118.96 40. A(C 3,C 10,H 12) 114.46 0.000121 -0.01 114.45 41. A(C 3,C 10,C 11) 126.58 -0.000187 0.01 126.59 42. A(H 13,C 11,H 14) 116.14 0.000008 -0.00 116.14 43. A(C 10,C 11,H 14) 122.64 -0.000052 0.00 122.64 44. A(C 10,C 11,H 13) 121.22 0.000044 0.00 121.22 45. A(C 16,C 15,H 17) 118.96 -0.000068 0.00 118.96 46. A(C 0,C 15,H 17) 114.45 -0.000096 -0.00 114.45 47. A(C 0,C 15,C 16) 126.59 0.000163 -0.00 126.59 48. A(H 18,C 16,H 19) 116.14 0.000007 -0.00 116.14 49. A(C 15,C 16,H 19) 122.64 0.000052 -0.00 122.64 50. A(C 15,C 16,H 18) 121.22 -0.000060 0.00 121.22 51. D(H 6,C 1,C 0,C 5) -179.50 0.000856 -0.47 -179.97 52. D(C 2,C 1,C 0,C 15) 179.97 -0.000058 -0.00 179.97 53. D(H 6,C 1,C 0,C 15) 0.18 0.000202 -0.10 0.08 54. D(C 2,C 1,C 0,C 5) 0.29 0.000596 -0.37 -0.08 55. D(H 7,C 2,C 1,H 6) -0.01 -0.000029 -0.03 -0.04 56. D(C 3,C 2,C 1,H 6) 179.93 0.000179 0.01 179.94 57. D(C 3,C 2,C 1,C 0) 0.14 0.000441 -0.09 0.05 58. D(H 7,C 2,C 1,C 0) -179.79 0.000233 -0.13 -179.93 59. D(C 10,C 3,C 2,H 7) -0.14 -0.000106 0.08 -0.06 60. D(C 10,C 3,C 2,C 1) 179.92 -0.000314 0.04 179.96 61. D(C 4,C 3,C 2,H 7) 179.55 -0.000755 0.39 179.94 62. D(C 4,C 3,C 2,C 1) -0.39 -0.000964 0.35 -0.04 63. D(H 8,C 4,C 3,C 2) 180.00 0.000313 -0.04 179.96 64. D(C 5,C 4,C 3,C 10) 179.91 -0.000165 0.15 180.05 65. D(C 5,C 4,C 3,C 2) 0.20 0.000460 -0.15 0.05 66. D(H 8,C 4,C 3,C 10) -0.30 -0.000313 0.26 -0.03 67. D(H 9,C 5,C 4,H 8) -0.03 -0.000080 0.07 0.04 68. D(C 0,C 5,C 4,H 8) -179.56 0.000729 -0.43 -179.99 69. D(C 0,C 5,C 4,C 3) 0.24 0.000580 -0.31 -0.07 70. D(H 9,C 5,C 0,C 15) 0.33 0.000396 -0.31 0.02 71. D(H 9,C 5,C 0,C 1) 179.99 -0.000286 0.07 180.06 72. D(H 9,C 5,C 4,C 3) 179.77 -0.000229 0.19 179.95 73. D(C 4,C 5,C 0,C 15) 179.85 -0.000416 0.19 180.04 74. D(C 4,C 5,C 0,C 1) -0.48 -0.001099 0.57 0.09 75. D(H 12,C 10,C 3,C 4) 0.14 0.000264 -0.11 0.03 76. D(H 12,C 10,C 3,C 2) 179.83 -0.000395 0.20 180.03 77. D(C 11,C 10,C 3,C 4) -179.81 0.000410 -0.16 -179.97 78. D(C 11,C 10,C 3,C 2) -0.12 -0.000249 0.15 0.03 79. D(H 14,C 11,C 10,C 3) -0.09 -0.000135 0.05 -0.04 80. D(H 13,C 11,C 10,H 12) -0.07 -0.000120 0.06 -0.01 81. D(H 13,C 11,C 10,C 3) 179.88 -0.000273 0.12 179.99 82. D(H 14,C 11,C 10,H 12) 179.96 0.000018 0.00 179.96 83. D(H 17,C 15,C 0,C 5) 179.53 -0.000681 0.49 180.02 84. D(H 17,C 15,C 0,C 1) -0.13 0.000010 0.11 -0.03 85. D(C 16,C 15,C 0,C 5) -0.23 -0.000310 0.23 -0.00 86. D(C 16,C 15,C 0,C 1) -179.90 0.000381 -0.15 -180.05 87. D(H 19,C 16,C 15,H 17) -179.89 0.000057 -0.09 -179.98 88. D(H 19,C 16,C 15,C 0) -0.13 -0.000329 0.18 0.05 89. D(H 18,C 16,C 15,H 17) 0.08 0.000021 -0.08 -0.00 90. D(H 18,C 16,C 15,C 0) 179.83 -0.000365 0.19 180.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435111 -0.047746 -0.000112 C 0.737829 1.192342 0.000703 C -0.663654 1.241579 0.000088 C -1.435114 0.047729 -0.000202 C -0.737834 -1.192360 -0.000657 C 0.663650 -1.241598 0.000144 H 1.313889 2.128072 -0.000027 H -1.168193 2.216522 -0.000515 H -1.313896 -2.128087 -0.000226 H 1.168182 -2.216546 0.000564 C -2.932987 0.043438 0.000044 C -3.737371 1.120601 -0.000121 H -3.385672 -0.959733 0.000395 H -4.828751 1.014978 -0.000015 H -3.351501 2.146539 0.000223 C 2.932984 -0.043435 -0.000171 C 3.737389 -1.120581 0.000039 H 3.385646 0.959748 0.000004 H 4.828770 -1.014939 0.000314 H 3.351524 -2.146523 -0.000472 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711966 -0.090227 -0.000212 1 C 6.0000 0 12.011 1.394295 2.253200 0.001328 2 C 6.0000 0 12.011 -1.254124 2.346244 0.000166 3 C 6.0000 0 12.011 -2.711973 0.090195 -0.000382 4 C 6.0000 0 12.011 -1.394304 -2.253234 -0.001242 5 C 6.0000 0 12.011 1.254117 -2.346281 0.000272 6 H 1.0000 0 1.008 2.482891 4.021473 -0.000050 7 H 1.0000 0 1.008 -2.207564 4.188620 -0.000973 8 H 1.0000 0 1.008 -2.482904 -4.021502 -0.000427 9 H 1.0000 0 1.008 2.207543 -4.188664 0.001066 10 C 6.0000 0 12.011 -5.542541 0.082086 0.000082 11 C 6.0000 0 12.011 -7.062608 2.117629 -0.000228 12 H 1.0000 0 1.008 -6.397993 -1.813632 0.000747 13 H 1.0000 0 1.008 -9.125018 1.918030 -0.000028 14 H 1.0000 0 1.008 -6.333420 4.056370 0.000421 15 C 6.0000 0 12.011 5.542537 -0.082080 -0.000323 16 C 6.0000 0 12.011 7.062641 -2.117592 0.000073 17 H 1.0000 0 1.008 6.397944 1.813661 0.000007 18 H 1.0000 0 1.008 9.125053 -1.917957 0.000594 19 H 1.0000 0 1.008 6.333462 -4.056340 -0.000891 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422681 0.000 0.000 C 2 1 0 1.402348 121.360 0.000 C 3 2 1 1.421418 120.858 0.055 C 4 3 2 1.422681 117.781 359.963 C 5 4 3 1.402349 121.360 0.046 H 2 1 3 1.098833 119.034 180.111 H 3 2 1 1.097758 119.374 180.076 H 5 4 3 1.098833 119.034 179.961 H 6 5 4 1.097759 119.374 179.952 C 4 3 2 1.497878 123.034 179.959 C 11 4 3 1.344364 126.587 0.036 H 11 4 3 1.100580 114.452 180.036 H 12 11 4 1.096479 121.223 179.994 H 12 11 4 1.096104 122.637 359.957 C 1 2 3 1.497880 119.183 179.966 C 16 1 2 1.344363 126.587 179.951 H 16 1 2 1.100581 114.451 359.975 H 17 16 1 1.096482 121.223 180.021 H 17 16 1 1.096106 122.636 0.047 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688477 0.000 0.000 C 2 1 0 2.650054 121.360 0.000 C 3 2 1 2.686090 120.858 0.055 C 4 3 2 2.688477 117.781 359.963 C 5 4 3 2.650055 121.360 0.046 H 2 1 3 2.076494 119.034 180.111 H 3 2 1 2.074463 119.374 180.076 H 5 4 3 2.076493 119.034 179.961 H 6 5 4 2.074463 119.374 179.952 C 4 3 2 2.830580 123.034 179.959 C 11 4 3 2.540480 126.587 0.036 H 11 4 3 2.079794 114.452 180.036 H 12 11 4 2.072045 121.223 179.994 H 12 11 4 2.071337 122.637 359.957 C 1 2 3 2.830582 119.183 179.966 C 16 1 2 2.540477 126.587 179.951 H 16 1 2 2.079798 114.451 359.975 H 17 16 1 2.072051 121.223 180.021 H 17 16 1 2.071340 122.636 0.047 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.005 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.61%) Average number of basis functions per batch ... 44.22 (73.70%) Average number of large shells per batch ... 20.55 (75.97%) Average number of large basis fcns per batch ... 34.34 (77.66%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.21 au Time for grid setup = 0.593 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983140 -382.0498314007 0.000603 0.000603 0.002282 0.000139 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87146 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87146 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.09%) Average number of basis functions per batch ... 40.81 (68.01%) Average number of large shells per batch ... 18.30 (73.67%) Average number of large basis fcns per batch ... 30.89 (75.69%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.28, 2.45, 2.80 au Final grid set up in 2.8 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963239 Integrated number of electrons ... 70.000127363 Previous integrated no of electrons ... 69.996889742 Total Energy : -382.05080335 Eh -10396.13089 eV Last Energy change ... -8.7056e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.7784e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 8 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050803345 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000001134 -0.000004612 -0.000383809 2 C : -0.000000479 0.000000301 0.000606398 3 C : -0.000002812 -0.000000797 -0.000069301 4 C : 0.000001091 0.000002085 0.000011285 5 C : 0.000000257 -0.000000388 -0.000510846 6 C : 0.000003363 -0.000000075 0.000360420 7 H : -0.000002519 0.000001013 -0.000091676 8 H : -0.000000820 0.000000804 -0.000067833 9 H : 0.000002444 -0.000000420 0.000056125 10 H : -0.000000225 -0.000001518 0.000043112 11 C : 0.000004843 -0.000009768 0.000095193 12 C : -0.000004743 0.000004504 -0.000137363 13 H : -0.000000447 -0.000000645 0.000038467 14 H : 0.000000994 -0.000003108 0.000013926 15 H : -0.000000780 -0.000003697 0.000039599 16 C : -0.000005571 0.000006564 -0.000134476 17 C : 0.000006900 -0.000001444 0.000136263 18 H : -0.000001943 0.000003150 0.000022729 19 H : 0.000000667 0.000005493 0.000030244 20 H : 0.000000914 0.000002569 -0.000058515 Norm of the cartesian gradient ... 0.001000973 RMS gradient ... 0.000129225 MAX gradient ... 0.000606398 ------- TIMINGS ------- Total SCF gradient time ... 13.277 sec One electron gradient .... 0.170 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.910 sec ( 67.1%) XC gradient .... 3.250 sec ( 24.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050803345 Eh Current gradient norm .... 0.001000973 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999887192 Lowest eigenvalues of augmented Hessian: -0.000005418 0.021849513 0.025045109 0.025719194 0.026010235 Length of the computed step .... 0.015021769 The final length of the internal step .... 0.015021769 Converting the step to cartesian space: Initial RMS(Int)= 0.0015834335 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010367786 RMS(Int)= 2.9609782253 Iter 1: RMS(Cart)= 0.0000020301 RMS(Int)= 0.0000010004 Iter 2: RMS(Cart)= 0.0000000017 RMS(Int)= 0.0000000023 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00005911 0.00000500 NO RMS gradient 0.00004180 0.00010000 YES MAX gradient 0.00014135 0.00030000 YES RMS step 0.00158343 0.00200000 YES MAX step 0.00445739 0.00400000 NO .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.26 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000000 -0.0000 1.4227 2. B(C 2,C 1) 1.4023 -0.000004 0.0000 1.4024 3. B(C 3,C 2) 1.4214 -0.000004 0.0000 1.4214 4. B(C 4,C 3) 1.4227 0.000003 -0.0000 1.4227 5. B(C 5,C 0) 1.4214 0.000001 -0.0000 1.4214 6. B(C 5,C 4) 1.4023 0.000002 -0.0000 1.4023 7. B(H 6,C 1) 1.0988 -0.000000 0.0000 1.0988 8. B(H 7,C 2) 1.0978 0.000001 -0.0000 1.0978 9. B(H 8,C 4) 1.0988 -0.000001 0.0000 1.0988 10. B(H 9,C 5) 1.0978 0.000001 -0.0000 1.0978 11. B(C 10,C 3) 1.4979 -0.000002 0.0000 1.4979 12. B(C 11,C 10) 1.3444 0.000006 -0.0000 1.3444 13. B(H 12,C 10) 1.1006 -0.000001 0.0000 1.1006 14. B(H 13,C 11) 1.0965 -0.000002 0.0000 1.0965 15. B(H 14,C 11) 1.0961 -0.000001 0.0000 1.0961 16. B(C 15,C 0) 1.4979 -0.000001 0.0000 1.4979 17. B(C 16,C 15) 1.3444 0.000005 -0.0000 1.3444 18. B(H 17,C 15) 1.1006 0.000000 -0.0000 1.1006 19. B(H 18,C 16) 1.0965 0.000000 -0.0000 1.0965 20. B(H 19,C 16) 1.0961 -0.000000 0.0000 1.0961 21. A(C 5,C 0,C 15) 123.04 0.000013 -0.00 123.03 22. A(C 1,C 0,C 15) 119.18 -0.000014 0.00 119.19 23. A(C 1,C 0,C 5) 117.78 0.000001 -0.00 117.78 24. A(C 2,C 1,H 6) 119.61 -0.000002 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 0.000003 -0.00 121.36 26. A(C 0,C 1,H 6) 119.03 -0.000000 -0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000002 -0.00 119.77 28. A(C 1,C 2,H 7) 119.37 -0.000000 -0.00 119.37 29. A(C 1,C 2,C 3) 120.86 -0.000002 0.00 120.86 30. A(C 2,C 3,C 4) 117.78 0.000002 -0.00 117.78 31. A(C 4,C 3,C 10) 119.18 0.000005 -0.00 119.18 32. A(C 2,C 3,C 10) 123.03 -0.000006 0.01 123.04 33. A(C 5,C 4,H 8) 119.61 -0.000001 -0.00 119.61 34. A(C 3,C 4,H 8) 119.03 0.000000 -0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000001 0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000000 -0.00 119.37 37. A(C 0,C 5,H 9) 119.77 0.000005 -0.00 119.77 38. A(C 0,C 5,C 4) 120.86 -0.000005 0.00 120.86 39. A(C 11,C 10,H 12) 118.96 0.000001 0.00 118.96 40. A(C 3,C 10,H 12) 114.45 0.000005 -0.00 114.45 41. A(C 3,C 10,C 11) 126.59 -0.000006 0.00 126.59 42. A(H 13,C 11,H 14) 116.14 0.000001 -0.00 116.14 43. A(C 10,C 11,H 14) 122.64 -0.000002 0.00 122.64 44. A(C 10,C 11,H 13) 121.22 0.000001 0.00 121.22 45. A(C 16,C 15,H 17) 118.96 -0.000003 0.00 118.96 46. A(C 0,C 15,H 17) 114.45 -0.000006 -0.00 114.45 47. A(C 0,C 15,C 16) 126.59 0.000009 -0.00 126.59 48. A(H 18,C 16,H 19) 116.14 0.000002 -0.00 116.14 49. A(C 15,C 16,H 19) 122.64 0.000001 -0.00 122.64 50. A(C 15,C 16,H 18) 121.22 -0.000003 0.00 121.23 51. D(H 6,C 1,C 0,C 5) -179.97 0.000010 -0.12 -180.09 52. D(C 2,C 1,C 0,C 15) 179.97 -0.000056 0.08 180.05 53. D(H 6,C 1,C 0,C 15) 0.08 0.000078 -0.26 -0.18 54. D(C 2,C 1,C 0,C 5) -0.08 -0.000123 0.22 0.14 55. D(H 7,C 2,C 1,H 6) -0.04 -0.000059 0.10 0.07 56. D(C 3,C 2,C 1,H 6) 179.94 -0.000055 0.16 180.10 57. D(C 3,C 2,C 1,C 0) 0.06 0.000080 -0.18 -0.13 58. D(H 7,C 2,C 1,C 0) -179.92 0.000076 -0.24 -180.16 59. D(C 10,C 3,C 2,H 7) -0.06 -0.000076 0.17 0.11 60. D(C 10,C 3,C 2,C 1) 179.96 -0.000079 0.11 180.07 61. D(C 4,C 3,C 2,H 7) 179.94 -0.000045 0.21 180.15 62. D(C 4,C 3,C 2,C 1) -0.04 -0.000049 0.15 0.11 63. D(H 8,C 4,C 3,C 2) 179.96 -0.000051 0.12 180.08 64. D(C 5,C 4,C 3,C 10) -179.95 0.000098 -0.13 -180.08 65. D(C 5,C 4,C 3,C 2) 0.05 0.000068 -0.16 -0.11 66. D(H 8,C 4,C 3,C 10) -0.04 -0.000022 0.16 0.12 67. D(H 9,C 5,C 4,H 8) 0.04 0.000061 -0.11 -0.07 68. D(C 0,C 5,C 4,H 8) -179.99 0.000003 -0.08 -180.07 69. D(C 0,C 5,C 4,C 3) -0.07 -0.000118 0.20 0.13 70. D(H 9,C 5,C 0,C 15) 0.02 0.000013 -0.07 -0.06 71. D(H 9,C 5,C 0,C 1) -179.94 0.000083 -0.21 -180.15 72. D(H 9,C 5,C 4,C 3) 179.95 -0.000059 0.18 180.13 73. D(C 4,C 5,C 0,C 15) -179.96 0.000071 -0.10 -180.06 74. D(C 4,C 5,C 0,C 1) 0.09 0.000141 -0.23 -0.14 75. D(H 12,C 10,C 3,C 4) 0.03 0.000030 -0.10 -0.07 76. D(H 12,C 10,C 3,C 2) -179.96 0.000061 -0.06 -180.03 77. D(C 11,C 10,C 3,C 4) -179.97 0.000017 -0.11 -180.08 78. D(C 11,C 10,C 3,C 2) 0.04 0.000048 -0.07 -0.03 79. D(H 14,C 11,C 10,C 3) -0.04 -0.000029 0.10 0.06 80. D(H 13,C 11,C 10,H 12) -0.01 0.000020 0.02 0.01 81. D(H 13,C 11,C 10,C 3) 179.99 0.000033 0.03 180.02 82. D(H 14,C 11,C 10,H 12) 179.96 -0.000043 0.09 180.05 83. D(H 17,C 15,C 0,C 5) -179.98 0.000047 -0.03 -180.01 84. D(H 17,C 15,C 0,C 1) -0.03 -0.000024 0.10 0.08 85. D(C 16,C 15,C 0,C 5) -0.00 0.000003 0.00 -0.00 86. D(C 16,C 15,C 0,C 1) 179.95 -0.000068 0.13 180.08 87. D(H 19,C 16,C 15,H 17) -179.98 0.000030 -0.06 -180.03 88. D(H 19,C 16,C 15,C 0) 0.05 0.000075 -0.09 -0.05 89. D(H 18,C 16,C 15,H 17) -0.00 -0.000010 0.00 -0.00 90. D(H 18,C 16,C 15,C 0) -179.98 0.000036 -0.04 -180.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435155 -0.047691 0.000279 C 0.737886 1.192403 -0.001359 C -0.663600 1.241646 -0.000136 C -1.435107 0.047818 0.000045 C -0.737818 -1.192265 0.001395 C 0.663660 -1.241516 0.000142 H 1.313955 2.128127 0.000226 H -1.168124 2.216594 0.001268 H -1.313887 -2.127989 0.000113 H 1.168175 -2.216469 -0.000987 C -2.932982 0.043430 -0.000252 C -3.737468 1.120501 -0.000050 H -3.385560 -0.959794 -0.000523 H -4.828846 1.014799 0.000081 H -3.351701 2.146483 -0.000565 C 2.933030 -0.043453 0.000151 C 3.737353 -1.120650 -0.000065 H 3.385738 0.959708 0.000059 H 4.828744 -1.015126 -0.000403 H 3.351397 -2.146557 0.000581 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.712050 -0.090123 0.000527 1 C 6.0000 0 12.011 1.394402 2.253315 -0.002567 2 C 6.0000 0 12.011 -1.254023 2.346372 -0.000258 3 C 6.0000 0 12.011 -2.711959 0.090363 0.000084 4 C 6.0000 0 12.011 -1.394273 -2.253054 0.002635 5 C 6.0000 0 12.011 1.254136 -2.346126 0.000268 6 H 1.0000 0 1.008 2.483015 4.021577 0.000427 7 H 1.0000 0 1.008 -2.207434 4.188757 0.002397 8 H 1.0000 0 1.008 -2.482887 -4.021316 0.000214 9 H 1.0000 0 1.008 2.207530 -4.188520 -0.001866 10 C 6.0000 0 12.011 -5.542533 0.082071 -0.000475 11 C 6.0000 0 12.011 -7.062792 2.117441 -0.000095 12 H 1.0000 0 1.008 -6.397781 -1.813747 -0.000989 13 H 1.0000 0 1.008 -9.125196 1.917692 0.000154 14 H 1.0000 0 1.008 -6.333797 4.056264 -0.001067 15 C 6.0000 0 12.011 5.542624 -0.082114 0.000286 16 C 6.0000 0 12.011 7.062574 -2.117721 -0.000123 17 H 1.0000 0 1.008 6.398117 1.813586 0.000111 18 H 1.0000 0 1.008 9.125004 -1.918311 -0.000762 19 H 1.0000 0 1.008 6.333223 -4.056406 0.001098 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422680 0.000 0.000 C 2 1 0 1.402352 121.360 0.000 C 3 2 1 1.421425 120.860 359.871 C 4 3 2 1.422680 117.779 0.111 C 5 4 3 1.402344 121.361 359.887 H 2 1 3 1.098835 119.034 179.770 H 3 2 1 1.097757 119.373 179.836 H 5 4 3 1.098834 119.033 180.086 H 6 5 4 1.097756 119.373 180.134 C 4 3 2 1.497882 123.040 180.072 C 11 4 3 1.344351 126.589 359.965 H 11 4 3 1.100584 114.449 179.974 H 12 11 4 1.096484 121.225 180.023 H 12 11 4 1.096109 122.637 0.058 C 1 2 3 1.497882 119.186 180.056 C 16 1 2 1.344354 126.586 180.086 H 16 1 2 1.100580 114.451 0.075 H 17 16 1 1.096480 121.225 179.984 H 17 16 1 1.096107 122.635 359.953 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688476 0.000 0.000 C 2 1 0 2.650060 121.360 0.000 C 3 2 1 2.686104 120.860 359.871 C 4 3 2 2.688476 117.779 0.111 C 5 4 3 2.650045 121.361 359.887 H 2 1 3 2.076497 119.034 179.770 H 3 2 1 2.074460 119.373 179.836 H 5 4 3 2.076496 119.033 180.086 H 6 5 4 2.074459 119.373 180.134 C 4 3 2 2.830587 123.040 180.072 C 11 4 3 2.540456 126.589 359.965 H 11 4 3 2.079802 114.449 179.974 H 12 11 4 2.072055 121.225 180.023 H 12 11 4 2.071345 122.637 0.058 C 1 2 3 2.830586 119.186 180.056 C 16 1 2 2.540461 126.586 180.086 H 16 1 2 2.079795 114.451 0.075 H 17 16 1 2.072048 121.225 179.984 H 17 16 1 2.071341 122.635 359.953 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.04 (67.59%) Average number of basis functions per batch ... 44.20 (73.66%) Average number of large shells per batch ... 20.55 (76.02%) Average number of large basis fcns per batch ... 34.35 (77.72%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.20 au Time for grid setup = 0.598 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04983959 -382.0498395879 0.000135 0.000135 0.001115 0.000067 *** Restarting incremental Fock matrix formation *** 1 -382.04983533 0.0000042567 0.000008 0.000127 0.000283 0.000010 2 -382.04983528 0.0000000544 0.000069 0.000140 0.000279 0.000009 3 -382.04983533 -0.0000000533 0.000010 0.000111 0.000267 0.000011 4 -382.04983527 0.0000000575 0.000053 0.000117 0.000239 0.000009 5 -382.04983533 -0.0000000583 0.000009 0.000142 0.000190 0.000009 6 -382.04983530 0.0000000323 0.000040 0.000109 0.000166 0.000007 7 -382.04983533 -0.0000000335 0.000004 0.000023 0.000031 0.000002 8 -382.04983533 0.0000000009 0.000009 0.000016 0.000022 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87143 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.84 (62.10%) Average number of basis functions per batch ... 40.81 (68.02%) Average number of large shells per batch ... 18.31 (73.71%) Average number of large basis fcns per batch ... 30.91 (75.74%) Maximum spatial batch extension ... 17.34, 20.21, 23.13 au Average spatial batch extension ... 2.29, 2.44, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963371 Integrated number of electrons ... 70.000127469 Previous integrated no of electrons ... 69.996889063 Total Energy : -382.05079870 Eh -10396.13076 eV Last Energy change ... -1.1764e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.4481e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 21 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050798703 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 60 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000001512 0.000008766 0.000688449 2 C : 0.000001802 0.000000877 -0.001228823 3 C : 0.000006903 -0.000003692 0.000261376 4 C : -0.000011080 0.000014233 -0.000368716 5 C : 0.000007606 0.000002592 0.001096510 6 C : -0.000003967 0.000005019 -0.000424064 7 H : -0.000001261 0.000000946 0.000197950 8 H : -0.000000162 -0.000002300 0.000156956 9 H : 0.000000504 -0.000001020 -0.000161546 10 H : 0.000000623 0.000001228 -0.000123658 11 C : 0.000005383 0.000008121 -0.000126209 12 C : -0.000004443 -0.000020708 0.000149180 13 H : 0.000007990 -0.000008044 -0.000027743 14 H : -0.000001564 -0.000011229 0.000013171 15 H : -0.000012380 0.000002445 -0.000058169 16 C : 0.000014579 0.000004482 0.000077902 17 C : -0.000008099 0.000003667 -0.000146038 18 H : 0.000005115 -0.000002031 -0.000012965 19 H : 0.000001330 -0.000009330 -0.000037129 20 H : -0.000010316 0.000005852 0.000073620 Norm of the cartesian gradient ... 0.001937679 RMS gradient ... 0.000250153 MAX gradient ... 0.001228823 ------- TIMINGS ------- Total SCF gradient time ... 13.215 sec One electron gradient .... 0.171 sec ( 1.3%) Prescreening matrices .... 0.034 sec ( 0.3%) Two electron gradient .... 8.751 sec ( 66.2%) XC gradient .... 3.326 sec ( 25.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 90 Current Energy .... -382.050798703 Eh Current gradient norm .... 0.001937679 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999948704 Lowest eigenvalues of augmented Hessian: -0.000007198 0.024700080 0.025559706 0.025824674 0.026054310 Length of the computed step .... 0.010129174 The final length of the internal step .... 0.010129174 Converting the step to cartesian space: Initial RMS(Int)= 0.0010677087 Transforming coordinates: Iter 0: RMS(Cart)= 0.0006883392 RMS(Int)= 1.7519065111 Iter 1: RMS(Cart)= 0.0000009380 RMS(Int)= 0.0000004525 Iter 2: RMS(Cart)= 0.0000000005 RMS(Int)= 0.0000000007 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00000464 0.00000500 YES RMS gradient 0.00007994 0.00010000 YES MAX gradient 0.00020592 0.00030000 YES RMS step 0.00106771 0.00200000 YES MAX step 0.00300486 0.00400000 YES .................................................... Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.17 Max(Improp) 0.00 ----------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4227 0.000012 -0.0000 1.4227 2. B(C 2,C 1) 1.4024 0.000030 -0.0000 1.4023 3. B(C 3,C 2) 1.4214 0.000019 -0.0000 1.4214 4. B(C 4,C 3) 1.4227 -0.000015 0.0000 1.4227 5. B(C 5,C 0) 1.4214 -0.000017 0.0000 1.4214 6. B(C 5,C 4) 1.4023 -0.000030 0.0000 1.4024 7. B(H 6,C 1) 1.0988 0.000000 -0.0000 1.0988 8. B(H 7,C 2) 1.0978 -0.000002 0.0000 1.0978 9. B(H 8,C 4) 1.0988 0.000001 -0.0000 1.0988 10. B(H 9,C 5) 1.0978 -0.000001 0.0000 1.0978 11. B(C 10,C 3) 1.4979 0.000003 -0.0000 1.4979 12. B(C 11,C 10) 1.3444 -0.000008 0.0000 1.3444 13. B(H 12,C 10) 1.1006 0.000002 -0.0000 1.1006 14. B(H 13,C 11) 1.0965 0.000002 -0.0000 1.0965 15. B(H 14,C 11) 1.0961 0.000001 -0.0000 1.0961 16. B(C 15,C 0) 1.4979 0.000000 0.0000 1.4979 17. B(C 16,C 15) 1.3444 -0.000006 0.0000 1.3444 18. B(H 17,C 15) 1.1006 -0.000002 0.0000 1.1006 19. B(H 18,C 16) 1.0965 -0.000001 0.0000 1.0965 20. B(H 19,C 16) 1.0961 0.000001 -0.0000 1.0961 21. A(C 5,C 0,C 15) 123.03 -0.000072 0.00 123.04 22. A(C 1,C 0,C 15) 119.19 0.000075 -0.00 119.18 23. A(C 1,C 0,C 5) 117.78 -0.000003 0.00 117.78 24. A(C 2,C 1,H 6) 119.61 0.000005 0.00 119.61 25. A(C 0,C 1,C 2) 121.36 -0.000010 0.00 121.36 26. A(C 0,C 1,H 6) 119.03 0.000004 0.00 119.03 27. A(C 3,C 2,H 7) 119.77 0.000003 0.00 119.77 28. A(C 1,C 2,H 7) 119.37 0.000002 0.00 119.37 29. A(C 1,C 2,C 3) 120.86 -0.000004 -0.00 120.86 30. A(C 2,C 3,C 4) 117.78 -0.000008 0.00 117.78 31. A(C 4,C 3,C 10) 119.18 -0.000081 0.01 119.19 32. A(C 2,C 3,C 10) 123.04 0.000089 -0.01 123.03 33. A(C 5,C 4,H 8) 119.61 -0.000006 0.00 119.61 34. A(C 3,C 4,H 8) 119.03 -0.000008 0.00 119.03 35. A(C 3,C 4,C 5) 121.36 0.000013 -0.00 121.36 36. A(C 4,C 5,H 9) 119.37 -0.000007 0.00 119.37 37. A(C 0,C 5,H 9) 119.77 -0.000006 0.00 119.77 38. A(C 0,C 5,C 4) 120.86 0.000013 -0.00 120.86 39. A(C 11,C 10,H 12) 118.96 -0.000029 0.00 118.96 40. A(C 3,C 10,H 12) 114.45 -0.000047 0.00 114.45 41. A(C 3,C 10,C 11) 126.59 0.000076 -0.00 126.58 42. A(H 13,C 11,H 14) 116.14 -0.000003 0.00 116.14 43. A(C 10,C 11,H 14) 122.64 0.000022 -0.00 122.64 44. A(C 10,C 11,H 13) 121.22 -0.000019 -0.00 121.22 45. A(C 16,C 15,H 17) 118.96 0.000030 -0.00 118.96 46. A(C 0,C 15,H 17) 114.45 0.000045 -0.00 114.45 47. A(C 0,C 15,C 16) 126.59 -0.000075 0.00 126.59 48. A(H 18,C 16,H 19) 116.14 -0.000000 0.00 116.14 49. A(C 15,C 16,H 19) 122.64 -0.000026 0.00 122.64 50. A(C 15,C 16,H 18) 121.23 0.000026 -0.00 121.22 51. D(H 6,C 1,C 0,C 5) 179.91 -0.000072 0.08 179.99 52. D(C 2,C 1,C 0,C 15) -179.94 0.000097 -0.05 -179.99 53. D(H 6,C 1,C 0,C 15) -0.17 -0.000180 0.17 -0.00 54. D(C 2,C 1,C 0,C 5) 0.14 0.000206 -0.15 -0.01 55. D(H 7,C 2,C 1,H 6) 0.07 0.000106 -0.07 0.00 56. D(C 3,C 2,C 1,H 6) -179.90 0.000085 -0.09 -179.99 57. D(C 3,C 2,C 1,C 0) -0.13 -0.000194 0.13 0.01 58. D(H 7,C 2,C 1,C 0) 179.84 -0.000173 0.16 179.99 59. D(C 10,C 3,C 2,H 7) 0.11 0.000120 -0.09 0.01 60. D(C 10,C 3,C 2,C 1) -179.93 0.000141 -0.07 -180.00 61. D(C 4,C 3,C 2,H 7) -179.85 0.000147 -0.14 -179.99 62. D(C 4,C 3,C 2,C 1) 0.11 0.000168 -0.12 -0.01 63. D(H 8,C 4,C 3,C 2) -179.91 0.000090 -0.09 -180.00 64. D(C 5,C 4,C 3,C 10) 179.92 -0.000142 0.07 180.00 65. D(C 5,C 4,C 3,C 2) -0.11 -0.000168 0.12 0.01 66. D(H 8,C 4,C 3,C 10) 0.12 0.000116 -0.13 -0.01 67. D(H 9,C 5,C 4,H 8) -0.07 -0.000104 0.07 -0.00 68. D(C 0,C 5,C 4,H 8) 179.93 -0.000068 0.07 180.00 69. D(C 0,C 5,C 4,C 3) 0.13 0.000191 -0.14 -0.01 70. D(H 9,C 5,C 0,C 15) -0.06 -0.000055 0.05 -0.00 71. D(H 9,C 5,C 0,C 1) 179.86 -0.000168 0.15 180.01 72. D(H 9,C 5,C 4,C 3) -179.87 0.000155 -0.14 -180.01 73. D(C 4,C 5,C 0,C 15) 179.95 -0.000091 0.05 180.00 74. D(C 4,C 5,C 0,C 1) -0.14 -0.000204 0.15 0.01 75. D(H 12,C 10,C 3,C 4) -0.07 -0.000065 0.07 0.00 76. D(H 12,C 10,C 3,C 2) 179.97 -0.000037 0.02 179.99 77. D(C 11,C 10,C 3,C 4) 179.92 -0.000067 0.08 180.00 78. D(C 11,C 10,C 3,C 2) -0.04 -0.000039 0.03 -0.01 79. D(H 14,C 11,C 10,C 3) 0.06 0.000044 -0.05 0.01 80. D(H 13,C 11,C 10,H 12) 0.01 -0.000009 -0.02 -0.00 81. D(H 13,C 11,C 10,C 3) -179.98 -0.000006 -0.03 -180.00 82. D(H 14,C 11,C 10,H 12) -179.95 0.000041 -0.04 -179.99 83. D(H 17,C 15,C 0,C 5) 179.99 -0.000047 0.01 180.00 84. D(H 17,C 15,C 0,C 1) 0.08 0.000068 -0.09 -0.01 85. D(C 16,C 15,C 0,C 5) -0.00 -0.000014 0.01 0.01 86. D(C 16,C 15,C 0,C 1) -179.91 0.000100 -0.09 -180.00 87. D(H 19,C 16,C 15,H 17) 179.96 -0.000039 0.03 180.00 88. D(H 19,C 16,C 15,C 0) -0.05 -0.000073 0.03 -0.02 89. D(H 18,C 16,C 15,H 17) -0.00 0.000003 0.01 0.01 90. D(H 18,C 16,C 15,C 0) 179.98 -0.000031 0.01 179.99 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 21 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.435094 -0.047778 -0.000081 C 0.737808 1.192302 -0.000019 C -0.663672 1.241527 -0.000018 C -1.435142 0.047684 0.000052 C -0.737856 -1.192404 -0.000020 C 0.663633 -1.241632 -0.000021 H 1.313864 2.128035 0.000138 H -1.168216 2.216466 0.000122 H -1.313917 -2.128133 0.000037 H 1.168175 -2.216572 0.000050 C -2.933018 0.043436 -0.000014 C -3.737330 1.120646 0.000026 H -3.385752 -0.959714 -0.000107 H -4.828722 1.015114 -0.000075 H -3.351381 2.146556 -0.000064 C 2.932971 -0.043435 0.000030 C 3.737430 -1.120535 -0.000031 H 3.385590 0.959768 -0.000031 H 4.828804 -1.014827 -0.000056 H 3.351635 -2.146502 0.000080 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.711935 -0.090288 -0.000153 1 C 6.0000 0 12.011 1.394255 2.253124 -0.000036 2 C 6.0000 0 12.011 -1.254158 2.346146 -0.000033 3 C 6.0000 0 12.011 -2.712025 0.090109 0.000099 4 C 6.0000 0 12.011 -1.394346 -2.253317 -0.000038 5 C 6.0000 0 12.011 1.254086 -2.346345 -0.000040 6 H 1.0000 0 1.008 2.482844 4.021403 0.000260 7 H 1.0000 0 1.008 -2.207609 4.188513 0.000231 8 H 1.0000 0 1.008 -2.482944 -4.021589 0.000070 9 H 1.0000 0 1.008 2.207531 -4.188714 0.000095 10 C 6.0000 0 12.011 -5.542600 0.082082 -0.000026 11 C 6.0000 0 12.011 -7.062530 2.117714 0.000049 12 H 1.0000 0 1.008 -6.398144 -1.813597 -0.000202 13 H 1.0000 0 1.008 -9.124961 1.918287 -0.000141 14 H 1.0000 0 1.008 -6.333192 4.056404 -0.000120 15 C 6.0000 0 12.011 5.542512 -0.082079 0.000056 16 C 6.0000 0 12.011 7.062719 -2.117504 -0.000058 17 H 1.0000 0 1.008 6.397838 1.813698 -0.000059 18 H 1.0000 0 1.008 9.125118 -1.917745 -0.000106 19 H 1.0000 0 1.008 6.333672 -4.056302 0.000152 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.422676 0.000 0.000 C 2 1 0 1.402344 121.360 0.000 C 3 2 1 1.421418 120.859 0.000 C 4 3 2 1.422682 117.781 0.000 C 5 4 3 1.402354 121.360 0.000 H 2 1 3 1.098834 119.034 179.993 H 3 2 1 1.097757 119.374 179.995 H 5 4 3 1.098834 119.034 180.000 H 6 5 4 1.097757 119.374 179.992 C 4 3 2 1.497882 123.033 180.003 C 11 4 3 1.344358 126.585 0.000 H 11 4 3 1.100581 114.453 179.991 H 12 11 4 1.096482 121.224 179.997 H 12 11 4 1.096106 122.636 0.000 C 1 2 3 1.497883 119.183 180.005 C 16 1 2 1.344359 126.589 180.001 H 16 1 2 1.100581 114.450 0.000 H 17 16 1 1.096482 121.223 179.993 H 17 16 1 1.096105 122.637 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.688468 0.000 0.000 C 2 1 0 2.650047 121.360 0.000 C 3 2 1 2.686090 120.859 0.000 C 4 3 2 2.688480 117.781 0.000 C 5 4 3 2.650065 121.360 0.000 H 2 1 3 2.076495 119.034 179.993 H 3 2 1 2.074460 119.374 179.995 H 5 4 3 2.076495 119.034 180.000 H 6 5 4 2.074459 119.374 179.992 C 4 3 2 2.830586 123.033 180.003 C 11 4 3 2.540469 126.585 0.000 H 11 4 3 2.079797 114.453 179.991 H 12 11 4 2.072051 121.224 179.997 H 12 11 4 2.071341 122.636 0.000 C 1 2 3 2.830588 119.183 180.005 C 16 1 2 2.540469 126.589 180.001 H 16 1 2 2.079797 114.450 0.000 H 17 16 1 2.072050 121.223 179.993 H 17 16 1 2.071339 122.637 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_gopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 445.8320992255 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.815e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 -0.000000 0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 -0.000000 0.000000 0.035516 2 -0.000000 0.000000 1.000000 0.000000 0.000000 0.000003 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.028880 4 0.000000 0.000000 0.000000 -0.000000 1.000000 0.051362 5 0.000001 0.035516 0.000003 -0.028880 0.051362 1.000000 6 0.035516 0.353397 0.000016 -0.186072 0.330918 0.248362 7 -0.000003 -0.000016 0.204412 0.000011 -0.000020 0.000000 8 0.028880 0.186072 0.000011 0.076797 0.226956 0.000000 9 -0.051362 -0.330918 -0.000020 0.226956 -0.199215 0.000000 10 0.000000 0.001549 0.000000 -0.003096 0.001902 0.000001 11 0.001549 0.055419 0.000002 -0.070280 0.043174 0.037300 12 -0.000000 -0.000002 0.022954 0.000003 -0.000002 -0.000000 13 0.003096 0.070280 0.000003 -0.075115 0.060245 0.061809 14 -0.001902 -0.043174 -0.000002 0.060245 -0.014056 -0.002171 15 0.000000 0.000297 0.000000 -0.000812 0.000027 0.000000 16 0.000297 0.021651 0.000002 -0.035390 0.001177 0.001591 17 -0.000000 -0.000002 0.008228 0.000003 -0.000000 -0.000000 18 0.000812 0.035390 0.000003 -0.053885 0.002066 0.003293 19 -0.000027 -0.001177 -0.000000 0.002066 0.008160 0.001735 20 0.000000 0.001591 0.000000 -0.003293 -0.001734 0.000000 21 0.001591 0.056281 0.000002 -0.073981 -0.038970 0.000397 22 -0.000000 -0.000002 0.023350 0.000003 0.000002 0.000000 23 0.003293 0.073981 0.000003 -0.083710 -0.056395 0.000558 24 0.001734 0.038970 0.000002 -0.056395 -0.006357 0.000901 25 0.000001 0.035624 0.000002 -0.032076 -0.049639 0.000000 26 0.035624 0.354014 0.000016 -0.206296 -0.319248 0.001719 27 -0.000002 -0.000016 0.204881 0.000012 0.000019 0.000000 28 0.032076 0.206296 0.000012 0.048235 -0.242413 0.000121 29 0.049639 0.319248 0.000019 -0.242413 -0.170259 0.003986 30 0.005108 0.093206 0.000012 -0.006726 0.120722 0.061004 31 0.000079 0.005874 0.000001 -0.007396 0.006433 0.005313 32 0.000080 0.005915 0.000000 -0.007867 -0.005953 0.000011 33 0.005030 0.092188 0.000007 -0.014628 -0.118860 0.000084 34 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 35 0.000000 0.000256 0.000000 -0.000567 0.000012 0.000002 36 -0.000000 -0.000000 0.000082 0.000000 -0.000000 -0.000000 37 0.000000 0.000567 0.000000 -0.001191 0.000027 0.000007 38 -0.000000 -0.000012 -0.000000 0.000027 0.000082 0.000002 39 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 0.000000 0.000007 0.000000 -0.000018 0.000004 0.000000 41 -0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 42 0.000000 0.000018 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0.024520 0.000002 0.024729 -0.027079 0.000002 6 7 8 9 10 11 0 0.035516 -0.000003 0.028880 -0.051362 0.000000 0.001549 1 0.353397 -0.000016 0.186072 -0.330918 0.001549 0.055419 2 0.000016 0.204412 0.000011 -0.000020 0.000000 0.000002 3 -0.186072 0.000011 0.076797 0.226956 -0.003096 -0.070280 4 0.330918 -0.000020 0.226956 -0.199215 0.001902 0.043174 5 0.248362 0.000000 0.000000 0.000000 0.000001 0.037300 6 1.000000 0.000000 -0.000000 -0.000000 0.037300 0.363472 7 0.000000 1.000000 -0.000000 -0.000000 0.000000 0.000000 8 -0.000000 -0.000000 1.000000 0.000000 -0.061809 -0.386804 9 -0.000000 -0.000000 0.000000 1.000000 0.002171 0.013586 10 0.037300 0.000000 -0.061809 0.002171 1.000000 0.248362 11 0.363472 0.000000 -0.386804 0.013586 0.248362 1.000000 12 -0.000000 0.212122 0.000001 -0.000000 -0.000000 0.000000 13 0.386804 0.000001 -0.327170 0.018942 0.000000 0.000000 14 -0.013586 -0.000000 0.018942 0.211457 0.000000 -0.000000 15 0.001591 0.000000 -0.003293 -0.001735 0.000001 0.035625 16 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0.054781 0.014548 58 -0.000011 0.462874 0.044833 0.054781 1.000000 0.149167 59 0.000047 -0.163726 -0.435405 0.014548 0.149167 1.000000 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: /home/xaverw/rechnungen/scratch/dvb_gopt.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Warning: Geometry matches/Basis set matches and symmetry is to be used We proceed in good trust that the input orbitals and irreps are correct MOs were renormalized MOs were reorthogonalized Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22546 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22546 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1127 Average number of shells per batch ... 27.03 (67.57%) Average number of basis functions per batch ... 44.17 (73.62%) Average number of large shells per batch ... 20.55 (76.02%) Average number of large basis fcns per batch ... 34.36 (77.78%) Maximum spatial batch extension ... 18.71, 20.50, 25.60 au Average spatial batch extension ... 3.27, 3.94, 5.15 au Time for grid setup = 1.049 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -382.04984079 -382.0498407858 0.000260 0.000260 0.000734 0.000045 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 87143 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 87143 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Average number of shells per batch ... 24.83 (62.08%) Average number of basis functions per batch ... 40.81 (68.01%) Average number of large shells per batch ... 18.30 (73.68%) Average number of large basis fcns per batch ... 30.90 (75.72%) Maximum spatial batch extension ... 17.34, 20.21, 23.04 au Average spatial batch extension ... 2.28, 2.45, 2.80 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000963272 Integrated number of electrons ... 70.000127362 Previous integrated no of electrons ... 69.996889615 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.05080499 Eh -10396.13093 eV Components: Nuclear Repulsion : 445.83209923 Eh 12131.70818 eV Electronic Energy : -827.88290422 Eh -22527.83912 eV One Electron Energy: -1400.42975193 Eh -38107.63090 eV Two Electron Energy: 572.54684771 Eh 15579.79179 eV Virial components: Potential Energy : -757.89106073 Eh -20623.26423 eV Kinetic Energy : 375.84025573 Eh 10227.13330 eV Virial Ratio : 2.01652444 DFT components: N(Alpha) : 35.000063680845 electrons N(Beta) : 35.000063680845 electrons N(Total) : 70.000127361689 electrons E(X) : -43.808082010340 Eh E(C) : -2.717776839438 Eh E(XC) : -46.525858849779 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.3521e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0228e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.4421e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.0133e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.9928e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_gopt.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.016202 -272.5547 1-Bu 1 2.0000 -10.016155 -272.5534 1-Ag 2 2.0000 -10.004111 -272.2257 2-Bu 3 2.0000 -10.004110 -272.2257 2-Ag 4 2.0000 -10.002866 -272.1918 3-Bu 5 2.0000 -10.002864 -272.1918 3-Ag 6 2.0000 -10.002160 -272.1726 4-Bu 7 2.0000 -10.002020 -272.1688 4-Ag 8 2.0000 -9.988560 -271.8025 5-Bu 9 2.0000 -9.988560 -271.8025 5-Ag 10 2.0000 -0.805777 -21.9263 6-Ag 11 2.0000 -0.750242 -20.4151 6-Bu 12 2.0000 -0.714228 -19.4351 7-Ag 13 2.0000 -0.696039 -18.9402 7-Bu 14 2.0000 -0.663789 -18.0626 8-Bu 15 2.0000 -0.584984 -15.9182 8-Ag 16 2.0000 -0.555206 -15.1079 9-Ag 17 2.0000 -0.527969 -14.3668 9-Bu 18 2.0000 -0.506455 -13.7813 10-Ag 19 2.0000 -0.453732 -12.3467 11-Ag 20 2.0000 -0.435672 -11.8552 10-Bu 21 2.0000 -0.406928 -11.0731 11-Bu 22 2.0000 -0.394260 -10.7284 12-Bu 23 2.0000 -0.392474 -10.6797 12-Ag 24 2.0000 -0.370265 -10.0754 13-Bu 25 2.0000 -0.347520 -9.4565 14-Bu 26 2.0000 -0.343648 -9.3511 13-Ag 27 2.0000 -0.320727 -8.7274 1-Au 28 2.0000 -0.307571 -8.3694 15-Bu 29 2.0000 -0.289130 -7.8676 14-Ag 30 2.0000 -0.283757 -7.7214 15-Ag 31 2.0000 -0.259761 -7.0685 1-Bg 32 2.0000 -0.208639 -5.6773 2-Au 33 2.0000 -0.191316 -5.2060 2-Bg 34 2.0000 -0.149325 -4.0633 3-Bg 35 0.0000 0.041125 1.1191 3-Au 36 0.0000 0.094097 2.5605 4-Au 37 0.0000 0.114347 3.1115 4-Bg 38 0.0000 0.185861 5.0575 5-Au 39 0.0000 0.276145 7.5143 5-Bg 40 0.0000 0.335728 9.1356 16-Ag 41 0.0000 0.344215 9.3666 16-Bu 42 0.0000 0.382859 10.4181 17-Bu 43 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-0.311296 0.478192 0.126866 0.783444 3C 1pz 0.000008 -0.000003 0.000008 -0.000012 -0.000003 -0.000021 3C 1px 0.431899 0.054248 0.100472 0.009383 0.260188 0.032879 3C 1py -0.187043 -0.113942 -0.287330 0.118469 0.063202 0.015730 4C 1s -0.025085 0.064495 0.073517 0.074392 0.057831 0.078731 4C 2s 0.152724 -0.393766 -0.449612 -0.442162 -0.358614 -0.491386 4C 1pz -0.000003 -0.000008 -0.000006 -0.000007 -0.000012 -0.000011 4C 1px 0.199713 0.123842 -0.149152 0.002274 0.370606 0.278483 4C 1py -0.176866 -0.021365 0.076536 0.105247 0.251805 -0.040599 5C 1s 0.004434 0.021101 -0.101131 -0.101583 -0.005800 0.066565 5C 2s -0.019403 -0.134456 0.617900 0.614167 0.023634 -0.415670 5C 1pz 0.000009 -0.000005 0.000001 0.000003 -0.000005 0.000002 5C 1px 0.264007 -0.170462 -0.005226 0.132995 0.149016 -0.288942 5C 1py -0.328371 0.212862 0.041728 -0.029552 0.184061 -0.181218 6H 1s 0.118531 0.293320 0.228634 -0.327909 -0.600265 0.315672 7H 1s 0.411315 0.300253 -0.220770 0.354957 -0.051424 0.196962 8H 1s -0.118532 0.293315 0.228633 0.327911 0.600262 0.315676 9H 1s -0.411314 0.300260 -0.220780 -0.354965 0.051424 0.196956 10C 1s -0.092848 -0.063407 -0.024272 0.039943 -0.072579 0.093336 10C 2s 0.542465 0.381209 0.154588 -0.252065 0.455245 -0.563646 10C 1pz 0.000005 -0.000014 -0.000001 0.000001 -0.000007 0.000003 10C 1px 0.337419 -0.137551 0.200515 -0.138152 0.008014 -0.063227 10C 1py -0.008019 -0.313330 -0.185382 0.191443 -0.230391 0.130813 11C 1s 0.049779 0.020957 -0.103934 0.085630 -0.019895 -0.067799 11C 2s -0.290709 -0.117232 0.650600 -0.538274 0.133436 0.411674 11C 1pz 0.000010 0.000004 -0.000023 0.000021 -0.000007 -0.000015 11C 1px 0.157542 -0.291980 -0.031743 0.081464 -0.301731 -0.049042 11C 1py 0.072823 -0.252250 0.244784 -0.271285 0.010039 0.008848 12H 1s -0.157372 -0.575705 -0.172166 0.208074 -0.440351 0.367929 13H 1s 0.346751 -0.248975 -0.325238 0.314324 -0.337808 -0.259303 14H 1s -0.014024 0.394406 -0.511249 0.447566 0.050339 -0.212331 15C 1s 0.092847 -0.063408 -0.024271 -0.039943 0.072579 0.093336 15C 2s -0.542454 0.381223 0.154582 0.252061 -0.455255 -0.563644 15C 1pz 0.000019 -0.000010 -0.000008 -0.000009 0.000015 0.000017 15C 1px 0.337422 0.137551 -0.200521 -0.138158 0.008015 0.063229 15C 1py -0.008027 0.313324 0.185382 0.191444 -0.230390 -0.130817 16C 1s -0.049779 0.020958 -0.103935 -0.085630 0.019895 -0.067799 16C 2s 0.290701 -0.117244 0.650603 0.538276 -0.133432 0.411673 16C 1pz -0.000002 -0.000014 0.000017 0.000014 0.000003 0.000007 16C 1px 0.157545 0.291977 0.031749 0.081472 -0.301733 0.049042 16C 1py 0.072821 0.252254 -0.244781 -0.271282 0.010030 -0.008845 17H 1s 0.157381 -0.575707 -0.172174 -0.208076 0.440357 0.367932 18H 1s -0.346754 -0.248983 -0.325229 -0.314314 0.337807 -0.259303 19H 1s 0.014012 0.394405 -0.511257 -0.447579 -0.050328 -0.212329 48 49 50 51 52 53 0.45629 0.48171 0.52977 0.54925 0.57948 0.60291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.061654 0.037643 0.067382 -0.003926 -0.001898 0.056813 0C 2s 0.366464 -0.235115 -0.449512 0.016123 0.018962 -0.392740 0C 1pz 0.000010 -0.000007 -0.000009 0.000002 0.000001 -0.000012 0C 1px -0.079416 -0.017494 0.613608 0.047278 -0.097151 -0.053991 0C 1py 0.159938 -0.352515 0.004330 0.564695 -0.191280 -0.242481 1C 1s 0.058783 -0.112070 -0.012041 0.096953 -0.002463 0.037440 1C 2s -0.355830 0.708128 0.078929 -0.649603 0.021915 -0.254585 1C 1pz 0.000001 0.000005 -0.000018 -0.000006 -0.000021 -0.000010 1C 1px -0.099171 -0.130443 0.058938 -0.116182 -0.305297 0.666108 1C 1py 0.166992 -0.070565 -0.483015 0.004635 -0.477180 -0.345971 2C 1s -0.066571 0.097079 -0.049329 0.035669 0.003342 -0.087780 2C 2s 0.407989 -0.615493 0.319624 -0.248726 -0.029035 0.603205 2C 1pz 0.000020 -0.000017 0.000008 -0.000017 0.000018 0.000013 2C 1px -0.105439 -0.205476 -0.046653 0.503007 -0.284722 0.452882 2C 1py 0.192701 -0.099592 -0.310086 0.092741 0.599811 0.242955 3C 1s 0.061654 0.037642 0.067382 0.003925 -0.001898 -0.056813 3C 2s -0.366463 -0.235111 -0.449510 -0.016114 0.018964 0.392739 3C 1pz 0.000010 0.000007 0.000014 0.000000 -0.000001 -0.000013 3C 1px -0.079415 0.017494 -0.613610 0.047275 0.097150 -0.053991 3C 1py 0.159934 0.352511 -0.004326 0.564694 0.191278 -0.242476 4C 1s -0.058783 -0.112070 -0.012041 -0.096953 -0.002463 -0.037440 4C 2s 0.355826 0.708121 0.078927 0.649598 0.021912 0.254580 4C 1pz 0.000007 0.000011 0.000005 0.000014 -0.000006 -0.000005 4C 1px -0.099170 0.130439 -0.058937 -0.116183 0.305297 0.666101 4C 1py 0.166991 0.070563 0.483015 0.004635 0.477178 -0.345968 5C 1s 0.066570 0.097079 -0.049329 -0.035669 0.003342 0.087780 5C 2s -0.407984 -0.615487 0.319620 0.248728 -0.029033 -0.603199 5C 1pz -0.000008 -0.000004 -0.000008 -0.000004 0.000013 -0.000004 5C 1px -0.105439 0.205471 0.046651 0.503003 0.284721 0.452875 5C 1py 0.192700 0.099590 0.310087 0.092741 -0.599810 0.242952 6H 1s 0.082728 -0.219932 0.260600 0.307481 0.448210 0.076109 7H 1s -0.472574 0.330472 0.043871 0.209223 -0.519071 -0.259704 8H 1s -0.082730 -0.219932 0.260601 -0.307479 0.448209 -0.076106 9H 1s 0.472562 0.330464 0.043876 -0.209223 -0.519067 0.259698 10C 1s -0.071016 -0.030934 0.074385 -0.026886 -0.051952 0.060793 10C 2s 0.429494 0.215870 -0.486159 0.194384 0.354974 -0.417638 10C 1pz -0.000004 0.000003 -0.000000 0.000009 0.000003 0.000000 10C 1px -0.124627 0.064728 0.037073 0.007575 -0.127870 0.085362 10C 1py -0.034939 -0.046319 0.149781 0.267667 0.144311 0.057173 11C 1s 0.113700 -0.064392 -0.018893 0.008752 0.042218 -0.007392 11C 2s -0.711547 0.413674 0.117103 -0.067962 -0.286883 0.046381 11C 1pz 0.000026 -0.000021 -0.000003 -0.000005 0.000006 0.000003 11C 1px -0.000644 -0.350348 -0.192499 -0.477454 -0.240148 0.044210 11C 1py -0.148338 0.205551 -0.311495 0.074271 0.138657 -0.286854 12H 1s -0.296630 -0.075116 0.305466 0.147409 -0.095802 0.245531 13H 1s 0.329572 -0.475627 -0.248163 -0.355797 -0.060698 -0.014322 14H 1s 0.525555 -0.293497 0.234856 0.097267 0.131920 0.210996 15C 1s 0.071016 -0.030934 0.074385 0.026886 -0.051952 -0.060792 15C 2s -0.429499 0.215878 -0.486150 -0.194396 0.354980 0.417637 15C 1pz 0.000010 -0.000007 0.000018 0.000005 -0.000011 -0.000015 15C 1px -0.124630 -0.064728 -0.037065 0.007559 0.127881 0.085362 15C 1py -0.034943 0.046318 -0.149794 0.267667 -0.144303 0.057182 16C 1s -0.113700 -0.064392 -0.018893 -0.008752 0.042218 0.007392 16C 2s 0.711549 0.413673 0.117105 0.067959 -0.286882 -0.046384 16C 1pz 0.000018 0.000006 -0.000007 0.000010 -0.000010 0.000004 16C 1px -0.000642 0.350353 0.192485 -0.477457 0.240155 0.044222 16C 1py -0.148333 -0.205534 0.311505 0.074245 -0.138647 -0.286851 17H 1s 0.296628 -0.075116 0.305466 -0.147413 -0.095801 -0.245533 18H 1s -0.329567 -0.475618 -0.248173 0.355793 -0.060693 0.014332 19H 1s -0.525546 -0.293501 0.234855 -0.097256 0.131901 -0.210993 54 55 56 57 58 59 0.62843 0.64318 0.68626 0.72069 0.78294 0.79792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.090589 0.015130 -0.016066 0.020669 -0.004987 -0.044380 0C 2s -0.613521 -0.090881 0.102397 -0.145682 0.032999 0.330129 0C 1pz -0.000022 -0.000008 0.000009 -0.000006 0.000003 0.000004 0C 1px -0.012603 -0.381344 0.349940 0.050692 0.089799 -0.678379 0C 1py 0.214713 -0.043127 -0.203798 -0.470374 0.697293 -0.037897 1C 1s 0.008454 0.027202 0.019161 -0.046362 0.007056 0.051322 1C 2s -0.071476 -0.190846 -0.138116 0.335046 -0.048746 -0.371981 1C 1pz -0.000006 0.000011 -0.000006 -0.000008 0.000009 0.000019 1C 1px 0.052161 0.422714 0.365064 0.085863 -0.478666 0.347123 1C 1py -0.266835 0.174064 -0.188596 -0.220589 0.338383 0.507710 2C 1s 0.032842 -0.031828 -0.017506 -0.020125 -0.007048 -0.057215 2C 2s -0.216283 0.218618 0.126601 0.150521 0.047803 0.417442 2C 1pz -0.000007 -0.000001 -0.000008 0.000011 0.000009 -0.000002 2C 1px 0.265158 0.330326 0.434956 -0.218851 -0.490971 0.282391 2C 1py 0.326345 0.109333 -0.109792 0.002711 -0.346595 -0.568074 3C 1s -0.090589 0.015129 -0.016066 -0.020669 -0.004987 0.044380 3C 2s 0.613521 -0.090877 0.102400 0.145680 0.032993 -0.330128 3C 1pz -0.000019 0.000002 -0.000003 -0.000006 -0.000002 0.000012 3C 1px -0.012601 0.381339 -0.349942 0.050686 -0.089804 -0.678380 3C 1py 0.214722 0.043120 0.203808 -0.470370 -0.697289 -0.037889 4C 1s -0.008454 0.027202 0.019161 0.046362 0.007056 -0.051322 4C 2s 0.071478 -0.190843 -0.138113 -0.335043 -0.048748 0.371976 4C 1pz 0.000001 0.000002 0.000004 -0.000010 -0.000010 0.000003 4C 1px 0.052160 -0.422712 -0.365060 0.085864 0.478663 0.347122 4C 1py -0.266832 -0.174064 0.188596 -0.220587 -0.338380 0.507707 5C 1s -0.032842 -0.031827 -0.017506 0.020125 -0.007048 0.057215 5C 2s 0.216279 0.218613 0.126599 -0.150523 0.047805 -0.417438 5C 1pz -0.000007 0.000003 -0.000004 0.000004 -0.000010 0.000014 5C 1px 0.265156 -0.330322 -0.434954 -0.218849 0.490966 0.282390 5C 1py 0.326345 -0.109332 0.109791 0.002710 0.346594 -0.568073 6H 1s 0.139948 -0.208830 0.041914 -0.018050 -0.006777 -0.269603 7H 1s -0.005524 -0.058990 0.191200 -0.105747 0.041781 0.275656 8H 1s -0.139951 -0.208827 0.041912 0.018051 -0.006775 0.269602 9H 1s 0.005531 -0.058985 0.191193 0.105748 0.041779 -0.275652 10C 1s -0.022209 -0.040982 -0.041785 -0.061466 -0.027118 0.012522 10C 2s 0.171660 0.284330 0.327545 0.465946 0.215702 -0.076642 10C 1pz -0.000010 0.000019 -0.000002 0.000014 0.000009 -0.000008 10C 1px -0.530524 0.277505 -0.627466 -0.333923 -0.229658 -0.359346 10C 1py -0.210584 0.506721 0.240926 0.688025 0.483566 0.055017 11C 1s 0.018445 0.031197 0.049217 0.071094 0.041512 0.010131 11C 2s -0.130862 -0.226238 -0.367997 -0.536411 -0.324615 -0.085969 11C 1pz 0.000003 0.000002 0.000005 0.000008 0.000005 0.000001 11C 1px 0.337563 -0.558070 -0.083390 -0.452791 -0.262402 0.037829 11C 1py 0.467357 -0.062374 0.607736 0.492038 0.313014 0.217295 12H 1s -0.347093 0.317222 -0.144874 0.173431 0.158147 -0.045589 13H 1s 0.339786 -0.331869 0.115631 -0.093618 -0.047186 0.064207 14H 1s -0.359278 0.288688 -0.261333 -0.011041 -0.033910 -0.135744 15C 1s 0.022209 -0.040982 -0.041785 0.061466 -0.027118 -0.012522 15C 2s -0.171653 0.284336 0.327541 -0.465938 0.215692 0.076643 15C 1pz 0.000004 -0.000010 -0.000006 0.000012 -0.000004 -0.000008 15C 1px -0.530512 -0.277474 0.627484 -0.333969 0.229692 -0.359350 15C 1py -0.210609 -0.506729 -0.240896 0.688003 -0.483551 0.055003 16C 1s -0.018446 0.031197 0.049218 -0.071094 0.041512 -0.010131 16C 2s 0.130877 -0.226225 -0.368008 0.536408 -0.324614 0.085977 16C 1pz -0.000010 -0.000017 -0.000003 0.000017 -0.000011 -0.000000 16C 1px 0.337533 0.558064 0.083428 -0.452819 0.262420 0.037813 16C 1py 0.467382 0.062411 -0.607736 0.492010 -0.312996 0.217300 17H 1s 0.347083 0.317221 -0.144863 -0.173441 0.158155 0.045583 18H 1s -0.339799 -0.331869 0.115649 0.093602 -0.047176 -0.064213 19H 1s 0.359275 0.288671 -0.261338 0.011058 -0.033917 0.135740 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004520 1 C : -0.076170 2 C : -0.076920 3 C : -0.004519 4 C : -0.076170 5 C : -0.076922 6 H : 0.077293 7 H : 0.078909 8 H : 0.077293 9 H : 0.078910 10 C : -0.076290 11 C : -0.154048 12 H : 0.076648 13 H : 0.079010 14 H : 0.076088 15 C : -0.076290 16 C : -0.154049 17 H : 0.076648 18 H : 0.079009 19 H : 0.076089 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.136837 s : 3.136837 pz : 0.993496 p : 2.867683 px : 0.928764 py : 0.945422 1 C s : 3.150992 s : 3.150992 pz : 1.001330 p : 2.925177 px : 0.957256 py : 0.966591 2 C s : 3.148654 s : 3.148654 pz : 1.001013 p : 2.928266 px : 0.954313 py : 0.972940 3 C s : 3.136837 s : 3.136837 pz : 0.993496 p : 2.867682 px : 0.928765 py : 0.945422 4 C s : 3.150990 s : 3.150990 pz : 1.001330 p : 2.925180 px : 0.957258 py : 0.966592 5 C s : 3.148653 s : 3.148653 pz : 1.001013 p : 2.928269 px : 0.954315 py : 0.972941 6 H s : 0.922707 s : 0.922707 7 H s : 0.921091 s : 0.921091 8 H s : 0.922707 s : 0.922707 9 H s : 0.921090 s : 0.921090 10 C s : 3.153700 s : 3.153700 pz : 0.998239 p : 2.922590 px : 0.935207 py : 0.989143 11 C s : 3.168741 s : 3.168741 pz : 1.005921 p : 2.985307 px : 0.993045 py : 0.986340 12 H s : 0.923352 s : 0.923352 13 H s : 0.920990 s : 0.920990 14 H s : 0.923912 s : 0.923912 15 C s : 3.153700 s : 3.153700 pz : 0.998239 p : 2.922590 px : 0.935212 py : 0.989139 16 C s : 3.168741 s : 3.168741 pz : 1.005921 p : 2.985308 px : 0.993049 py : 0.986338 17 H s : 0.923352 s : 0.923352 18 H s : 0.920991 s : 0.920991 19 H s : 0.923911 s : 0.923911 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003606 1 C : -0.043583 2 C : -0.044062 3 C : 0.003606 4 C : -0.043583 5 C : -0.044062 6 H : 0.041663 7 H : 0.043459 8 H : 0.041663 9 H : 0.043459 10 C : -0.038926 11 C : -0.090995 12 H : 0.041004 13 H : 0.044810 14 H : 0.043023 15 C : -0.038926 16 C : -0.090995 17 H : 0.041004 18 H : 0.044810 19 H : 0.043023 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.032324 s : 3.032324 pz : 0.992575 p : 2.964070 px : 0.974538 py : 0.996957 1 C s : 3.031962 s : 3.031962 pz : 1.001662 p : 3.011621 px : 1.006036 py : 1.003923 2 C s : 3.029389 s : 3.029389 pz : 1.001413 p : 3.014672 px : 1.004684 py : 1.008576 3 C s : 3.032324 s : 3.032324 pz : 0.992575 p : 2.964070 px : 0.974538 py : 0.996957 4 C s : 3.031962 s : 3.031962 pz : 1.001662 p : 3.011621 px : 1.006036 py : 1.003923 5 C s : 3.029389 s : 3.029389 pz : 1.001413 p : 3.014672 px : 1.004684 py : 1.008576 6 H s : 0.958337 s : 0.958337 7 H s : 0.956541 s : 0.956541 8 H s : 0.958337 s : 0.958337 9 H s : 0.956541 s : 0.956541 10 C s : 3.033386 s : 3.033386 pz : 0.997609 p : 3.005540 px : 0.982279 py : 1.025652 11 C s : 3.032989 s : 3.032989 pz : 1.006741 p : 3.058006 px : 1.025041 py : 1.026224 12 H s : 0.958996 s : 0.958996 13 H s : 0.955190 s : 0.955190 14 H s : 0.956977 s : 0.956977 15 C s : 3.033386 s : 3.033386 pz : 0.997609 p : 3.005540 px : 0.982279 py : 1.025652 16 C s : 3.032989 s : 3.032989 pz : 1.006741 p : 3.058006 px : 1.025041 py : 1.026224 17 H s : 0.958996 s : 0.958996 18 H s : 0.955190 s : 0.955190 19 H s : 0.956977 s : 0.956977 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0045 6.0000 -0.0045 3.9731 3.9731 0.0000 1 C 6.0762 6.0000 -0.0762 3.9693 3.9693 0.0000 2 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 3 C 6.0045 6.0000 -0.0045 3.9731 3.9731 -0.0000 4 C 6.0762 6.0000 -0.0762 3.9693 3.9693 -0.0000 5 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 6 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000 7 H 0.9211 1.0000 0.0789 0.9938 0.9938 -0.0000 8 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000 9 H 0.9211 1.0000 0.0789 0.9938 0.9938 0.0000 10 C 6.0763 6.0000 -0.0763 3.9682 3.9682 0.0000 11 C 6.1540 6.0000 -0.1540 3.9649 3.9649 -0.0000 12 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 13 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 14 H 0.9239 1.0000 0.0761 0.9942 0.9942 0.0000 15 C 6.0763 6.0000 -0.0763 3.9682 3.9682 -0.0000 16 C 6.1540 6.0000 -0.1540 3.9649 3.9649 0.0000 17 H 0.9234 1.0000 0.0766 0.9941 0.9941 -0.0000 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 19 H 0.9239 1.0000 0.0761 0.9942 0.9942 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3625 B( 0-C , 5-C ) : 1.3654 B( 0-C , 15-C ) : 1.0665 B( 1-C , 2-C ) : 1.4653 B( 1-C , 6-H ) : 0.9614 B( 2-C , 3-C ) : 1.3654 B( 2-C , 5-C ) : 0.1019 B( 2-C , 7-H ) : 0.9596 B( 3-C , 4-C ) : 1.3625 B( 3-C , 10-C ) : 1.0665 B( 4-C , 5-C ) : 1.4653 B( 4-C , 8-H ) : 0.9614 B( 5-C , 9-H ) : 0.9596 B( 10-C , 11-C ) : 1.9012 B( 10-C , 12-H ) : 0.9592 B( 11-C , 13-H ) : 0.9693 B( 11-C , 14-H ) : 0.9665 B( 15-C , 16-C ) : 1.9012 B( 15-C , 17-H ) : 0.9592 B( 16-C , 18-H ) : 0.9693 B( 16-C , 19-H ) : 0.9665 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 8 sec Total time .... 8.920 sec Sum of individual times .... 8.904 sec ( 99.8%) Fock matrix formation .... 5.248 sec ( 58.8%) Coulomb formation .... 3.182 sec ( 60.6% of F) XC integration .... 2.065 sec ( 39.3% of F) Basis function eval. .... 0.851 sec ( 41.2% of XC) Density eval. .... 0.433 sec ( 21.0% of XC) XC-Functional eval. .... 0.362 sec ( 17.5% of XC) XC-Potential eval. .... 0.325 sec ( 15.7% of XC) Diagonalization .... 0.003 sec ( 0.0%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.1%) Initial guess .... 0.005 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.004 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.002 sec ( 0.0%) Grid generation .... 3.640 sec ( 40.8%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.050804993 ------------------------- ---------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/xaverw/rechnungen/scratch/dvb_gopt.gbw Electron density file ... /home/xaverw/rechnungen/scratch/dvb_gopt.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00013 -0.00029 -0.00013 Nuclear contribution : 0.00014 0.00033 0.00016 ----------------------------------------- Total Dipole Moment : 0.00000 0.00004 0.00004 ----------------------------------------- Magnitude (a.u.) : 0.00005 Magnitude (Debye) : 0.00013 Timings for individual modules: Sum of individual times ... 873.680 sec (= 14.561 min) GTO integral calculation ... 10.183 sec (= 0.170 min) 1.2 % SCF iterations ... 582.760 sec (= 9.713 min) 66.7 % SCF Gradient evaluation ... 276.923 sec (= 4.615 min) 31.7 % Geometry relaxation ... 3.814 sec (= 0.064 min) 0.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 14 minutes 36 seconds 878 msec cclib-1.1/data/ORCA/basicORCA2.8/dvb_sp.out0000664000175000017500000041677512106006170020003 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - (SVN: $Rev: 2360$) ($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/xaverw/rechnungen/scratch/dvb_sp.inp | 1> # Single point restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym | 3> %output | 4> PrintLevel Normal | 5> Print[ P_MOs ] 1 | 6> Print[ P_Overlap ] 1 | 7> end | 8> * xyz 0 1 | 9> C 0.27867948 -1.36683162 0.00000000 | 10> C 1.32303041 -0.44173575 0.00000000 | 11> C 1.04434506 0.92484978 0.00000000 | 12> C -0.27867948 1.36683162 0.00000000 | 13> C -1.32303041 0.44173575 0.00000000 | 14> C -1.04434506 -0.92484978 0.00000000 | 15> H 2.36595443 -0.79037726 0.00000000 | 16> H 1.86746094 1.65407997 0.00000000 | 17> H -2.36595443 0.79037726 0.00000000 | 18> H -1.86746094 -1.65407997 0.00000000 | 19> C -0.58659169 2.87589931 0.00000000 | 20> C 0.36350188 3.80076420 0.00000000 | 21> H -1.65647768 3.12394312 0.00000000 | 22> H 0.14429560 4.87693235 0.00000000 | 23> H 1.43338788 3.55272039 0.00000000 | 24> C 0.58659169 -2.87589931 0.00000000 | 25> C -0.36350188 -3.80076420 0.00000000 | 26> H 1.65647768 -3.12394312 0.00000000 | 27> H -0.14429560 -4.87693235 0.00000000 | 28> H -1.43338788 -3.55272039 0.00000000 | 29> * | 30> | 31> | 32> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/xaverw/rechnungen/scratch/dvb_sp.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_sp Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 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0.486010 0.101894 0.101891 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 26.39 (65.96%) Average number of basis functions per batch ... 43.32 (72.20%) Average number of large shells per batch ... 19.63 (74.40%) Average number of large basis fcns per batch ... 33.05 (76.28%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.591 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.993220152 EX = -54.296898468 EC = -2.299010599 EX+EC = -56.595909066 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779344 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079986969 -0.021220762511 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217161 -0.011423019218 0.05111278 0.00390576 0.0218495 0.0000 3 -382.0403768815 -0.020955165346 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168349 -0.0013066124 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010564 0.000584 0.001782 0.004923 0.000211 6 -382.04167320 0.0000113458 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170567 0.000075 0.000168 0.000432 0.000025 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 23.98 (59.96%) Average number of basis functions per batch ... 39.54 (65.90%) Average number of large shells per batch ... 17.27 (72.00%) Average number of large basis fcns per batch ... 29.24 (73.96%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 2.5 sec Final integration ... done ( 1.2 sec) Change in XC energy ... -0.000961439 Integrated number of electrons ... 69.999494267 Previous integrated no of electrons ... 69.995549666 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265162 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878769 Eh -22641.19857 eV One Electron Energy: -1408.66356620 Eh -38331.68438 eV Two Electron Energy: 576.61477851 Eh 15690.48581 eV Virial components: Potential Energy : -758.06970701 Eh -20628.12544 eV Kinetic Energy : 376.02705538 Eh 10232.21637 eV Virial Ratio : 2.01599778 DFT components: N(Alpha) : 34.999747133432 electrons N(Beta) : 34.999747133432 electrons N(Total) : 69.999494266864 electrons E(X) : -43.840645418647 Eh E(C) : -2.721487056621 Eh E(XC) : -46.562132475268 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6183e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.5359e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.4403e-05 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.8499e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 9.8832e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_sp.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_sp.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_sp.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013668 -272.4858 1-Bu 1 2.0000 -10.013603 -272.4840 1-Ag 2 2.0000 -10.003616 -272.2122 2-Bu 3 2.0000 -10.003614 -272.2122 2-Ag 4 2.0000 -10.002816 -272.1905 3-Bu 5 2.0000 -10.002785 -272.1896 3-Ag 6 2.0000 -10.001802 -272.1629 4-Bu 7 2.0000 -10.001691 -272.1598 4-Ag 8 2.0000 -9.987975 -271.7866 5-Bu 9 2.0000 -9.987975 -271.7866 5-Ag 10 2.0000 -0.814340 -22.1593 6-Ag 11 2.0000 -0.751368 -20.4458 6-Bu 12 2.0000 -0.716998 -19.5105 7-Ag 13 2.0000 -0.700496 -19.0615 7-Bu 14 2.0000 -0.666508 -18.1366 8-Bu 15 2.0000 -0.581433 -15.8216 8-Ag 16 2.0000 -0.556942 -15.1552 9-Ag 17 2.0000 -0.528201 -14.3731 9-Bu 18 2.0000 -0.508454 -13.8357 10-Ag 19 2.0000 -0.458265 -12.4700 11-Ag 20 2.0000 -0.434935 -11.8352 10-Bu 21 2.0000 -0.406776 -11.0689 11-Bu 22 2.0000 -0.395893 -10.7728 12-Bu 23 2.0000 -0.393526 -10.7084 12-Ag 24 2.0000 -0.371874 -10.1192 13-Bu 25 2.0000 -0.354144 -9.6368 14-Bu 26 2.0000 -0.345311 -9.3964 13-Ag 27 2.0000 -0.326464 -8.8835 1-Au 28 2.0000 -0.301578 -8.2064 15-Bu 29 2.0000 -0.291773 -7.9395 14-Ag 30 2.0000 -0.277232 -7.5439 15-Ag 31 2.0000 -0.259403 -7.0587 1-Bg 32 2.0000 -0.212249 -5.7756 2-Au 33 2.0000 -0.193881 -5.2758 2-Bg 34 2.0000 -0.156295 -4.2530 3-Bg 35 0.0000 0.053346 1.4516 3-Au 36 0.0000 0.094438 2.5698 4-Au 37 0.0000 0.120235 3.2718 4-Bg 38 0.0000 0.185244 5.0407 5-Au 39 0.0000 0.284079 7.7302 5-Bg 40 0.0000 0.322878 8.7860 16-Ag 41 0.0000 0.333183 9.0664 16-Bu 42 0.0000 0.369081 10.0432 17-Bu 43 0.0000 0.373837 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-0.120345 0.151916 -0.017408 -0.050545 -0.018511 -0.259905 9H 1s -0.150304 0.236682 0.163280 -0.058679 0.038579 0.284501 10C 1s -0.041305 0.020206 -0.061697 0.065166 -0.031793 -0.012890 10C 2s 0.315570 -0.124861 0.479761 -0.507585 0.257256 0.078270 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10C 1px -0.545333 -0.452285 -0.441166 0.275254 -0.157569 0.253783 10C 1py -0.096741 -0.379251 0.471660 -0.731987 0.492593 -0.015701 11C 1s 0.022149 -0.019914 0.059173 -0.071690 0.040188 -0.001431 11C 2s -0.163007 0.143700 -0.454297 0.559771 -0.325467 0.020189 11C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11C 1px 0.261931 0.509939 -0.265606 0.443601 -0.253379 -0.061504 11C 1py 0.557043 0.252517 0.607988 -0.536562 0.321053 -0.149581 12H 1s -0.337272 -0.342501 -0.001291 -0.192544 0.162766 0.040287 13H 1s 0.263880 0.324213 -0.023738 0.110079 -0.059107 -0.045278 14H 1s -0.412716 -0.419970 -0.161262 0.009506 -0.028572 0.131469 15C 1s 0.041305 0.020206 -0.061697 -0.065166 -0.031793 0.012890 15C 2s -0.315570 -0.124861 0.479761 0.507585 0.257256 -0.078270 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15C 1px -0.545333 0.452285 0.441166 0.275254 0.157569 0.253783 15C 1py -0.096741 0.379251 -0.471660 -0.731987 -0.492593 -0.015701 16C 1s -0.022149 -0.019914 0.059173 0.071690 0.040188 0.001431 16C 2s 0.163007 0.143700 -0.454297 -0.559771 -0.325467 -0.020189 16C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16C 1px 0.261931 -0.509939 0.265606 0.443601 0.253379 -0.061504 16C 1py 0.557043 -0.252517 -0.607988 -0.536562 -0.321053 -0.149581 17H 1s 0.337272 -0.342501 -0.001291 0.192544 0.162766 -0.040287 18H 1s -0.263880 0.324213 -0.023738 -0.110079 -0.059107 0.045278 19H 1s 0.412716 -0.419970 -0.161262 -0.009506 -0.028572 -0.131469 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004781 1 C : -0.078701 2 C : -0.076613 3 C : -0.004781 4 C : -0.078701 5 C : -0.076613 6 H : 0.078373 7 H : 0.079505 8 H : 0.078373 9 H : 0.079505 10 C : -0.074838 11 C : -0.156145 12 H : 0.078580 13 H : 0.078065 14 H : 0.076555 15 C : -0.074838 16 C : -0.156145 17 H : 0.078580 18 H : 0.078065 19 H : 0.076555 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 1 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 2 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 3 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 4 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 5 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 6 H s : 0.921627 s : 0.921627 7 H s : 0.920495 s : 0.920495 8 H s : 0.921627 s : 0.921627 9 H s : 0.920495 s : 0.920495 10 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 11 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 12 H s : 0.921420 s : 0.921420 13 H s : 0.921935 s : 0.921935 14 H s : 0.923445 s : 0.923445 15 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 16 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 17 H s : 0.921420 s : 0.921420 18 H s : 0.921935 s : 0.921935 19 H s : 0.923445 s : 0.923445 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.002678 1 C : -0.045619 2 C : -0.044861 3 C : 0.002678 4 C : -0.045619 5 C : -0.044861 6 H : 0.042779 7 H : 0.044977 8 H : 0.042779 9 H : 0.044977 10 C : -0.037250 11 C : -0.093981 12 H : 0.042714 13 H : 0.044243 14 H : 0.044321 15 C : -0.037250 16 C : -0.093981 17 H : 0.042714 18 H : 0.044243 19 H : 0.044321 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 1 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 2 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 3 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 4 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 5 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 6 H s : 0.957221 s : 0.957221 7 H s : 0.955023 s : 0.955023 8 H s : 0.957221 s : 0.957221 9 H s : 0.955023 s : 0.955023 10 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 11 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 12 H s : 0.957286 s : 0.957286 13 H s : 0.955757 s : 0.955757 14 H s : 0.955679 s : 0.955679 15 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 16 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 17 H s : 0.957286 s : 0.957286 18 H s : 0.955757 s : 0.955757 19 H s : 0.955679 s : 0.955679 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 1 C 6.0787 6.0000 -0.0787 3.9728 3.9728 -0.0000 2 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 3 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 4 C 6.0787 6.0000 -0.0787 3.9728 3.9728 -0.0000 5 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 10 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 11 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 14 H 0.9234 1.0000 0.0766 0.9941 0.9941 -0.0000 15 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 16 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 19 H 0.9234 1.0000 0.0766 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 19 sec Total time .... 19.686 sec Sum of individual times .... 21.879 sec (111.1%) Fock matrix formation .... 17.103 sec ( 86.9%) Coulomb formation .... 12.924 sec ( 75.6% of F) XC integration .... 4.174 sec ( 24.4% of F) Basis function eval. .... 1.803 sec ( 43.2% of XC) Density eval. .... 0.822 sec ( 19.7% of XC) XC-Functional eval. .... 0.783 sec ( 18.7% of XC) XC-Potential eval. .... 0.606 sec ( 14.5% of XC) Diagonalization .... 0.009 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.0%) Initial guess .... 1.624 sec ( 8.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.003 sec ( 0.0%) SOSCF solution .... 0.008 sec ( 0.0%) Grid generation .... 3.125 sec ( 15.9%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651624 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/xaverw/rechnungen/scratch/dvb_sp.gbw Electron density file ... /home/xaverw/rechnungen/scratch/dvb_sp.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 21.782 sec (= 0.363 min) GTO integral calculation ... 0.459 sec (= 0.008 min) 2.1 % SCF iterations ... 21.322 sec (= 0.355 min) 97.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 22 seconds 339 msec cclib-1.1/data/ORCA/basicORCA2.8/dvb_raman.out0000664000175000017500000043014612106006170020443 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - (SVN: $Rev: 2360$) ($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients are needed - forcing at least TightSCF INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/xaverw/rechnungen/scratch/dvb_raman.inp | 1> # Raman frequency single point restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym NumFreq | 3> %elprop Polar 1 | 4> end | 5> * xyz 0 1 | 6> C 0.27867948 -1.36683162 0.00000000 | 7> C 1.32303041 -0.44173575 0.00000000 | 8> C 1.04434506 0.92484978 0.00000000 | 9> C -0.27867948 1.36683162 0.00000000 | 10> C -1.32303041 0.44173575 0.00000000 | 11> C -1.04434506 -0.92484978 0.00000000 | 12> H 2.36595443 -0.79037726 0.00000000 | 13> H 1.86746094 1.65407997 0.00000000 | 14> H -2.36595443 0.79037726 0.00000000 | 15> H -1.86746094 -1.65407997 0.00000000 | 16> C -0.58659169 2.87589931 0.00000000 | 17> C 0.36350188 3.80076420 0.00000000 | 18> H -1.65647768 3.12394312 0.00000000 | 19> H 0.14429560 4.87693235 0.00000000 | 20> H 1.43338788 3.55272039 0.00000000 | 21> C 0.58659169 -2.87589931 0.00000000 | 22> C -0.36350188 -3.80076420 0.00000000 | 23> H 1.65647768 -3.12394312 0.00000000 | 24> H -0.14429560 -4.87693235 0.00000000 | 25> H -1.43338788 -3.55272039 0.00000000 | 26> * | 27> | 28> | 29> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/xaverw/rechnungen/scratch/dvb_raman.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_raman Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 27.33 (68.31%) Average number of basis functions per batch ... 44.65 (74.42%) Average number of large shells per batch ... 20.85 (76.29%) Average number of large basis fcns per batch ... 34.99 (78.36%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.596 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.993220687 EX = -54.296898558 EC = -2.299010595 EX+EC = -56.595909153 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779369 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079987003 -0.021220763376 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217187 -0.011423018362 0.05111277 0.00390576 0.0218495 0.0000 3 -382.0403768845 -0.020955165816 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168350 -0.0013066126 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010551 0.000584 0.001782 0.004923 0.000211 6 -382.04167321 0.0000113454 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170572 0.000075 0.000168 0.000432 0.000025 8 -382.04169019 0.0000000752 0.000098 0.000099 0.000254 0.000014 9 -382.04169037 -0.0000001848 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.06 (68.44%) Average number of large shells per batch ... 18.54 (74.16%) Average number of large basis fcns per batch ... 31.26 (76.14%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 2.6 sec Final integration ... done ( 1.3 sec) Change in XC energy ... -0.000961436 Integrated number of electrons ... 69.999494275 Previous integrated no of electrons ... 69.995549526 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265181 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878788 Eh -22641.19857 eV One Electron Energy: -1408.66296962 Eh -38331.66815 eV Two Electron Energy: 576.61418174 Eh 15690.46957 eV Virial components: Potential Energy : -758.06959457 Eh -20628.12238 eV Kinetic Energy : 376.02694276 Eh 10232.21331 eV Virial Ratio : 2.01599808 DFT components: N(Alpha) : 34.999747137516 electrons N(Beta) : 34.999747137516 electrons N(Total) : 69.999494275033 electrons E(X) : -43.840634511097 Eh E(C) : -2.721485837729 Eh E(XC) : -46.562120348826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6197e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8189e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3161e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9273e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1307e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_raman.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_raman.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_raman.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013929 -272.4929 1-Bu 1 2.0000 -10.013864 -272.4911 1-Ag 2 2.0000 -10.003509 -272.2093 2-Bu 3 2.0000 -10.003508 -272.2093 2-Ag 4 2.0000 -10.002743 -272.1885 3-Bu 5 2.0000 -10.002709 -272.1875 3-Ag 6 2.0000 -10.001653 -272.1588 4-Bu 7 2.0000 -10.001545 -272.1559 4-Ag 8 2.0000 -9.988108 -271.7902 5-Bu 9 2.0000 -9.988108 -271.7902 5-Ag 10 2.0000 -0.814351 -22.1596 6-Ag 11 2.0000 -0.751399 -20.4466 6-Bu 12 2.0000 -0.717011 -19.5109 7-Ag 13 2.0000 -0.700457 -19.0604 7-Bu 14 2.0000 -0.666543 -18.1375 8-Bu 15 2.0000 -0.581441 -15.8218 8-Ag 16 2.0000 -0.556947 -15.1553 9-Ag 17 2.0000 -0.528214 -14.3734 9-Bu 18 2.0000 -0.508444 -13.8355 10-Ag 19 2.0000 -0.458267 -12.4701 11-Ag 20 2.0000 -0.434947 -11.8355 10-Bu 21 2.0000 -0.406756 -11.0684 11-Bu 22 2.0000 -0.395916 -10.7734 12-Bu 23 2.0000 -0.393538 -10.7087 12-Ag 24 2.0000 -0.371849 -10.1185 13-Bu 25 2.0000 -0.354149 -9.6369 14-Bu 26 2.0000 -0.345325 -9.3968 13-Ag 27 2.0000 -0.326474 -8.8838 1-Au 28 2.0000 -0.301609 -8.2072 15-Bu 29 2.0000 -0.291777 -7.9397 14-Ag 30 2.0000 -0.277235 -7.5440 15-Ag 31 2.0000 -0.259435 -7.0596 1-Bg 32 2.0000 -0.212259 -5.7759 2-Au 33 2.0000 -0.193833 -5.2745 2-Bg 34 2.0000 -0.156338 -4.2542 3-Bg 35 0.0000 0.053305 1.4505 3-Au 36 0.0000 0.094484 2.5710 4-Au 37 0.0000 0.120226 3.2715 4-Bg 38 0.0000 0.185211 5.0398 5-Au 39 0.0000 0.284067 7.7299 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333167 9.0659 16-Bu 42 0.0000 0.369077 10.0431 17-Bu 43 0.0000 0.373836 10.1726 17-Ag 44 0.0000 0.416574 11.3356 18-Bu 45 0.0000 0.419668 11.4197 18-Ag 46 0.0000 0.425195 11.5701 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472525 12.8581 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542506 14.7624 21-Ag 51 0.0000 0.574234 15.6257 21-Bu 52 0.0000 0.590423 16.0662 22-Ag 53 0.0000 0.613831 16.7032 22-Bu 54 0.0000 0.630203 17.1487 23-Bu 55 0.0000 0.649435 17.6720 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746746 20.3200 24-Bu 58 0.0000 0.809951 22.0399 25-Ag 59 0.0000 0.819742 22.3063 25-Bu ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004093 1 C : -0.078868 2 C : -0.077027 3 C : -0.004093 4 C : -0.078868 5 C : -0.077027 6 H : 0.078371 7 H : 0.079538 8 H : 0.078371 9 H : 0.079538 10 C : -0.075220 11 C : -0.155828 12 H : 0.078596 13 H : 0.078019 14 H : 0.076511 15 C : -0.075220 16 C : -0.155828 17 H : 0.078596 18 H : 0.078019 19 H : 0.076511 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 1 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 2 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 3 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 4 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 5 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 6 H s : 0.921629 s : 0.921629 7 H s : 0.920462 s : 0.920462 8 H s : 0.921629 s : 0.921629 9 H s : 0.920462 s : 0.920462 10 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 11 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 12 H s : 0.921404 s : 0.921404 13 H s : 0.921981 s : 0.921981 14 H s : 0.923489 s : 0.923489 15 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 16 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 17 H s : 0.921404 s : 0.921404 18 H s : 0.921981 s : 0.921981 19 H s : 0.923489 s : 0.923489 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003230 1 C : -0.045754 2 C : -0.045196 3 C : 0.003230 4 C : -0.045754 5 C : -0.045196 6 H : 0.042776 7 H : 0.045001 8 H : 0.042776 9 H : 0.045001 10 C : -0.037565 11 C : -0.093714 12 H : 0.042726 13 H : 0.044208 14 H : 0.044287 15 C : -0.037565 16 C : -0.093714 17 H : 0.042726 18 H : 0.044208 19 H : 0.044287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 1 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 2 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 3 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 4 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 5 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 6 H s : 0.957224 s : 0.957224 7 H s : 0.954999 s : 0.954999 8 H s : 0.957224 s : 0.957224 9 H s : 0.954999 s : 0.954999 10 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 11 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 12 H s : 0.957274 s : 0.957274 13 H s : 0.955792 s : 0.955792 14 H s : 0.955713 s : 0.955713 15 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 16 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 17 H s : 0.957274 s : 0.957274 18 H s : 0.955792 s : 0.955792 19 H s : 0.955713 s : 0.955713 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0770 6.0000 -0.0770 3.9732 3.9732 0.0000 3 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 5 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 10 C 6.0752 6.0000 -0.0752 3.9661 3.9661 0.0000 11 C 6.1558 6.0000 -0.1558 3.9670 3.9670 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 15 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 16 C 6.1558 6.0000 -0.1558 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 23 sec Total time .... 23.954 sec Sum of individual times .... 26.187 sec (109.3%) Fock matrix formation .... 21.349 sec ( 89.1%) Coulomb formation .... 16.302 sec ( 76.4% of F) XC integration .... 5.041 sec ( 23.6% of F) Basis function eval. .... 2.182 sec ( 43.3% of XC) Density eval. .... 1.019 sec ( 20.2% of XC) XC-Functional eval. .... 0.918 sec ( 18.2% of XC) XC-Potential eval. .... 0.730 sec ( 14.5% of XC) Diagonalization .... 0.009 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.0%) Initial guess .... 1.657 sec ( 6.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.0%) SOSCF solution .... 0.012 sec ( 0.0%) Grid generation .... 3.149 sec ( 13.1%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651810 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) Polarizability ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... Analytic (CP-SCF) GBWName ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Electron density file ... /home/xaverw/rechnungen/scratch/dvb_raman.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 0.00000 0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Transforming and storing MO dipole integrals ...done ... starting polarizability calculation Opening the Dipole integral file ... (/home/xaverw/rechnungen/scratch/dvb_raman.dmo.tmp)done Reading Dipole-MO integrals ... done Solving CP-SCF equations ... ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196691435 CP-SCF ITERATION 2: 0.025694054 CP-SCF ITERATION 3: 0.002808990 CP-SCF ITERATION 4: 0.000063102 CP-SCF ITERATION 5: 0.000014504 CP-SCF ITERATION 6: 0.000000567 done Reading CP-SCF coefficients ... done Doing the polarizability tensor ... done Cleaning up ... done ------------------------- THE POLARIZABILITY TENSOR ------------------------- The raw cartesian tensor (atomic units): 121.24204 -18.98583 0.00000 -18.98583 73.69454 -0.00000 0.00000 -0.00000 11.24259 diagonalized tensor: 11.24259 67.04375 127.89284 -0.00000 0.33061 -0.94377 0.00000 0.94377 0.33061 1.00000 -0.00000 -0.00000 Isotropic polarizability : 68.72639 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 20 Central differences ... used Number of displacements ... 120 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >/home/xaverw/rechnungen/scratch/dvb_raman.lastscf Integral program output ... >/home/xaverw/rechnungen/scratch/dvb_raman.lastint Gradient program output ... >/home/xaverw/rechnungen/scratch/dvb_raman.lastgrad Dipole moment program output ... >/home/xaverw/rechnungen/scratch/dvb_raman.lastmom <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196691409 CP-SCF ITERATION 2: 0.025694029 CP-SCF ITERATION 3: 0.002808989 CP-SCF ITERATION 4: 0.000063102 CP-SCF ITERATION 5: 0.000014505 CP-SCF ITERATION 6: 0.000000567 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.197330549 CP-SCF ITERATION 2: 0.025875736 CP-SCF ITERATION 3: 0.002809773 CP-SCF ITERATION 4: 0.000064059 CP-SCF ITERATION 5: 0.000015338 CP-SCF ITERATION 6: 0.000000568 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196076418 CP-SCF ITERATION 2: 0.025516591 CP-SCF ITERATION 3: 0.002809976 CP-SCF ITERATION 4: 0.000062440 CP-SCF ITERATION 5: 0.000014221 CP-SCF ITERATION 6: 0.000000566 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196794638 CP-SCF ITERATION 2: 0.025883866 CP-SCF ITERATION 3: 0.002806962 CP-SCF ITERATION 4: 0.000063126 CP-SCF ITERATION 5: 0.000014282 CP-SCF ITERATION 6: 0.000000567 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196597660 CP-SCF ITERATION 2: 0.025507144 CP-SCF ITERATION 3: 0.002811718 CP-SCF ITERATION 4: 0.000063106 CP-SCF ITERATION 5: 0.000014757 CP-SCF ITERATION 6: 0.000000567 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196692863 CP-SCF ITERATION 2: 0.025694427 CP-SCF ITERATION 3: 0.002808963 CP-SCF ITERATION 4: 0.000063107 CP-SCF ITERATION 5: 0.000014507 CP-SCF ITERATION 6: 0.000000264 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196692863 CP-SCF ITERATION 2: 0.025694427 CP-SCF ITERATION 3: 0.002808963 CP-SCF ITERATION 4: 0.000063107 CP-SCF ITERATION 5: 0.000014507 CP-SCF ITERATION 6: 0.000000264 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196236696 CP-SCF ITERATION 2: 0.025920058 CP-SCF ITERATION 3: 0.002799255 CP-SCF ITERATION 4: 0.000063289 CP-SCF ITERATION 5: 0.000015478 CP-SCF ITERATION 6: 0.000000567 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.197212210 CP-SCF ITERATION 2: 0.025478082 CP-SCF ITERATION 3: 0.002819143 CP-SCF ITERATION 4: 0.000063027 CP-SCF ITERATION 5: 0.000013536 CP-SCF ITERATION 6: 0.000000567 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196758195 CP-SCF ITERATION 2: 0.025574131 CP-SCF ITERATION 3: 0.002810707 CP-SCF ITERATION 4: 0.000063431 CP-SCF ITERATION 5: 0.000014790 CP-SCF ITERATION 6: 0.000000566 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196653425 CP-SCF ITERATION 2: 0.025819135 CP-SCF ITERATION 3: 0.002808252 CP-SCF ITERATION 4: 0.000062888 CP-SCF ITERATION 5: 0.000014421 CP-SCF ITERATION 6: 0.000000568 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196691022 CP-SCF ITERATION 2: 0.025694153 CP-SCF ITERATION 3: 0.002808960 CP-SCF ITERATION 4: 0.000063105 CP-SCF ITERATION 5: 0.000014508 CP-SCF ITERATION 6: 0.000000263 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196691022 CP-SCF ITERATION 2: 0.025694153 CP-SCF ITERATION 3: 0.002808960 CP-SCF ITERATION 4: 0.000063105 CP-SCF ITERATION 5: 0.000014508 CP-SCF ITERATION 6: 0.000000263 <<>> ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.196895575 CP-SCF ITERATION 2: 0.025506149 CP-SCF ITERATION 3: 0.002811048 CP-SCF ITERATION 4: 0.000063032 CP-SCF ITERATION 5: 0.000013445 CP-SCF ITERATION 6: 0.000000568 <<>> Warning (ORCA_ELPROP): failed to read the density matrix:/home/xaverw/rechnungen/scratch/dvb_raman.scfp.tmp of Dimension 60 ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_raman.gbw Input Perturbation ... /home/xaverw/rechnungen/scratch/dvb_raman.cpv.tmp Wavefunction output ... /home/xaverw/rechnungen/scratch/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35... 59 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 875 Number of vectors sought ... 3 Calculating the xc-kernel ... Warning: could not find the gridfile in CPSCF-Calc-FXC ... constructing integration grid from scratch... General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86997 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86997 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.07 (68.44%) Average number of large shells per batch ... 18.53 (74.13%) Average number of large basis fcns per batch ... 31.26 (76.12%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.82 au ... finished setting up the grid !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! FATAL ERROR ENCOUNTERED !!! !!! ----------------------- !!! !!! CANNOT OPEN FILE !!! !!! Filename: /home/xaverw/rechnungen/scratch/dvb_raman.grho0.tmp !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Warning : ERROR CODE RETURNED FROM CP-SCF PROGRAM Codes : res=16384,cmd=/opt/orca/orca_cpscf /home/xaverw/rechnungen/scratch/dvb_raman.cpscf.tmp Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file ############################################################################ WARNING: It seems that the Hessian Matrix ISN'T COMPLETE! Please check your results VERY carefully! For possible error information check files /home/xaverw/rechnungen/scratch/dvb_raman.last*.dpl* If necessary - restart the job with local HessianFiles. Modify your input options to ensure convergence and/or avoid other sources of problems ############################################################################ ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -855.55 cm**-1 ***imaginary mode*** 7: -370.25 cm**-1 ***imaginary mode*** 8: -292.79 cm**-1 ***imaginary mode*** 9: -243.90 cm**-1 ***imaginary mode*** 10: -192.01 cm**-1 ***imaginary mode*** 11: -180.88 cm**-1 ***imaginary mode*** 12: -0.00 cm**-1 13: -0.00 cm**-1 14: -0.00 cm**-1 15: -0.00 cm**-1 16: -0.00 cm**-1 17: -0.00 cm**-1 18: -0.00 cm**-1 19: -0.00 cm**-1 20: -0.00 cm**-1 21: -0.00 cm**-1 22: -0.00 cm**-1 23: -0.00 cm**-1 24: -0.00 cm**-1 25: -0.00 cm**-1 26: -0.00 cm**-1 27: -0.00 cm**-1 28: -0.00 cm**-1 29: -0.00 cm**-1 30: -0.00 cm**-1 31: -0.00 cm**-1 32: -0.00 cm**-1 33: -0.00 cm**-1 34: 0.00 cm**-1 35: 0.00 cm**-1 36: 0.00 cm**-1 37: 0.00 cm**-1 38: 0.00 cm**-1 39: 0.00 cm**-1 40: 0.00 cm**-1 41: 0.00 cm**-1 42: 0.00 cm**-1 43: 0.00 cm**-1 44: 0.00 cm**-1 45: 0.00 cm**-1 46: 0.00 cm**-1 47: 0.00 cm**-1 48: 0.00 cm**-1 49: 0.00 cm**-1 50: 0.00 cm**-1 51: 0.00 cm**-1 52: 0.00 cm**-1 53: 0.00 cm**-1 54: 789.10 cm**-1 55: 965.22 cm**-1 56: 1233.88 cm**-1 57: 1255.94 cm**-1 58: 1517.20 cm**-1 59: 1695.60 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.025716 -0.004148 34 -0.000000 -0.004932 0.000000 0.021604 -0.026783 -0.014026 35 0.044339 -0.000000 -0.034598 -0.000000 -0.000000 0.000000 36 0.000000 0.079362 0.000000 -0.008654 -0.016856 -0.025306 37 -0.000000 0.059354 -0.000000 0.066448 -0.019552 -0.017273 38 -0.090920 0.000000 0.053442 0.000000 0.000000 -0.000000 39 0.000000 0.045930 -0.000000 0.019981 -0.026467 -0.005571 40 0.000000 0.019509 -0.000000 0.006235 -0.031650 -0.020449 41 0.018690 -0.000000 -0.031969 0.000000 -0.000000 0.000000 42 0.000000 0.069869 0.000000 0.011214 -0.024899 -0.013228 43 -0.000000 -0.028193 -0.000000 0.016575 -0.030232 -0.009694 44 0.122107 -0.000000 -0.077740 -0.000000 -0.000000 0.000000 45 0.000000 0.141554 0.000000 0.088797 -0.005478 -0.008523 46 0.000000 -0.105119 0.000000 0.103749 -0.005484 0.014397 47 0.196657 -0.000000 0.058117 0.000000 -0.000000 0.000000 48 -0.000000 0.047569 -0.000000 0.040319 -0.012931 -0.009579 49 -0.000000 -0.082897 0.000000 0.059663 -0.008078 -0.003122 50 0.064011 0.000000 0.039512 -0.000000 0.000000 -0.000000 51 -0.000000 0.044284 0.000000 0.125010 -0.021617 0.022757 52 0.000000 -0.030558 -0.000000 0.075073 0.001999 -0.008241 53 0.182642 0.000000 -0.058888 -0.000000 0.000000 0.000000 54 0.000000 0.026511 0.000000 0.027532 -0.019828 -0.005392 55 -0.000000 -0.093445 0.000000 0.085820 -0.000387 0.002185 56 0.092350 -0.000000 0.038826 0.000000 -0.000000 0.000000 57 -0.000000 0.018291 0.000000 0.046233 -0.013934 -0.002253 58 -0.000000 -0.078578 0.000000 0.066345 -0.007354 -0.004416 59 -0.015374 -0.000000 0.081110 -0.000000 0.000000 0.000000 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 54: 789.10 0.339432 ( 0.000000 -0.000000 0.582608) 55: 965.22 0.554846 ( 0.477132 -0.572006 -0.000000) 56: 1233.88 0.351776 ( -0.000000 -0.000000 -0.593107) 57: 1255.94 0.365641 ( -0.004905 0.604663 -0.000000) 58: 1517.20 1.623988 ( -1.226150 -0.347195 -0.000000) 59: 1695.60 1.214047 ( 0.051951 -1.100613 0.000000) -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 54: 789.10 0.279516 0.750000 55: 965.22 16.168466 0.302164 56: 1233.88 0.320012 0.750000 57: 1255.94 102.033728 0.339327 58: 1517.20 99.843614 0.367824 59: 1695.60 36.165294 0.314825 The first frequency considered to be a vibration is 54 The total number of vibrations considered is 6 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -382.04265181 Eh Zero point energy ... 0.01698815 Eh 10.66 kcal/mol Thermal vibrational correction ... 0.00015849 Eh 0.10 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -382.02267264 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00299103 Eh 1.88 kcal/mol Non-thermal (ZPE) correction 0.01698815 Eh 10.66 kcal/mol ----------------------------------------------------------------------- Total correction 0.01997917 Eh 12.54 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltmann's constant Total free energy ... -382.02267264 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -382.02172843 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00019422 Eh 0.12 kcal/mol Rotational entropy ... 0.01296357 Eh 8.13 kcal/mol Translational entropy ... 0.01924489 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03240268 Eh 20.33 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet croorectly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 614508.3865973 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 614508.3866 T*S(rot)= 8.79 kcal/mol T*S(tot)= 20.98 kcal/mol sn= 2 qrot/sn= 307254.1933 T*S(rot)= 8.37 kcal/mol T*S(tot)= 20.57 kcal/mol sn= 3 qrot/sn= 204836.1289 T*S(rot)= 8.13 kcal/mol T*S(tot)= 20.33 kcal/mol sn= 4 qrot/sn= 153627.0966 T*S(rot)= 7.96 kcal/mol T*S(tot)= 20.16 kcal/mol sn= 5 qrot/sn= 122901.6773 T*S(rot)= 7.83 kcal/mol T*S(tot)= 20.03 kcal/mol sn= 6 qrot/sn= 102418.0644 T*S(rot)= 7.72 kcal/mol T*S(tot)= 19.92 kcal/mol sn= 7 qrot/sn= 87786.9124 T*S(rot)= 7.63 kcal/mol T*S(tot)= 19.83 kcal/mol sn= 8 qrot/sn= 76813.5483 T*S(rot)= 7.55 kcal/mol T*S(tot)= 19.75 kcal/mol sn= 9 qrot/sn= 68278.7096 T*S(rot)= 7.48 kcal/mol T*S(tot)= 19.68 kcal/mol sn=10 qrot/sn= 61450.8387 T*S(rot)= 7.42 kcal/mol T*S(tot)= 19.62 kcal/mol sn=11 qrot/sn= 55864.3988 T*S(rot)= 7.36 kcal/mol T*S(tot)= 19.56 kcal/mol sn=12 qrot/sn= 51209.0322 T*S(rot)= 7.31 kcal/mol T*S(tot)= 19.51 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -382.02172843 Eh Total entropy correction ... -0.03240268 Eh -20.33 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -382.05413111 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... -0.01147930 Eh -7.20 kcal/mol Total Time for Numerical Frequencies : 685.381 sec Time for Reference State : 42.468 sec Time for Displacements : 642.518 sec Timings for individual modules: Sum of individual times ... 0.000 sec (= 0.000 min) ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 12 minutes 12 seconds 761 msec cclib-1.1/data/ORCA/basicORCA2.8/dvb_sp_un.out0000664000175000017500000057631212106006170020477 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - (SVN: $Rev: 2360$) ($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/xaverw/rechnungen/scratch/dvb_sp_un.inp | 1> # Single point unrestricted B3LYP/sto-3g calc | 2> ! UKS STO-3G B3LYP UseSym | 3> %output | 4> PrintLevel Normal | 5> Print[ P_MOs ] 1 | 6> Print[ P_Overlap ] 1 | 7> end | 8> * xyz 0 1 | 9> C 0.27867948 -1.36683162 0.00000000 | 10> C 1.32303041 -0.44173575 0.00000000 | 11> C 1.04434506 0.92484978 0.00000000 | 12> C -0.27867948 1.36683162 0.00000000 | 13> C -1.32303041 0.44173575 0.00000000 | 14> C -1.04434506 -0.92484978 0.00000000 | 15> H 2.36595443 -0.79037726 0.00000000 | 16> H 1.86746094 1.65407997 0.00000000 | 17> H -2.36595443 0.79037726 0.00000000 | 18> H -1.86746094 -1.65407997 0.00000000 | 19> C -0.58659169 2.87589931 0.00000000 | 20> C 0.36350188 3.80076420 0.00000000 | 21> H -1.65647768 3.12394312 0.00000000 | 22> H 0.14429560 4.87693235 0.00000000 | 23> H 1.43338788 3.55272039 0.00000000 | 24> C 0.58659169 -2.87589931 0.00000000 | 25> C -0.36350188 -3.80076420 0.00000000 | 26> H 1.65647768 -3.12394312 0.00000000 | 27> H -0.14429560 -4.87693235 0.00000000 | 28> H -1.43338788 -3.55272039 0.00000000 | 29> * | 30> | 31> | 32> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/xaverw/rechnungen/scratch/dvb_sp_un.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_sp_un Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 0.079065 0.235175 0.000000 9 -0.054479 -0.337404 0.000000 0.235175 -0.192253 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0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 26.39 (65.96%) Average number of basis functions per batch ... 43.32 (72.20%) Average number of large shells per batch ... 19.63 (74.40%) Average number of large basis fcns per batch ... 33.05 (76.28%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.590 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.993220152 EX = -54.296898468 EC = -2.299010599 EX+EC = -56.595909066 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 Irrep occupations for operator 1 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779344 0.000000000000 0.02853767 0.00212705 0.0807540 0.7000 1 -382.0079986969 -0.021220762510 0.01447952 0.00110020 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217161 -0.011423019213 0.02555639 0.00195288 0.0218495 0.0000 3 -382.0403768815 -0.020955165348 0.00990928 0.00073973 0.0118423 0.0000 4 -382.0416834939 -0.001306612449 0.00135398 0.00007618 0.0008461 0.0000 5 -382.0416845490 -0.000001055087 0.00098744 0.00004221 0.0014662 0.0000 6 -382.0416902515 -0.000005702460 0.00021699 0.00000918 0.0002432 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.1 sec) # of grid points (after weights+screening) ... 86996 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 23.98 (59.96%) Average number of basis functions per batch ... 39.54 (65.90%) Average number of large shells per batch ... 17.27 (72.00%) Average number of large basis fcns per batch ... 29.24 (73.96%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 2.5 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000961402 Integrated number of electrons ... 69.999494279 Previous integrated no of electrons ... 69.995549583 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265173 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878780 Eh -22641.19857 eV One Electron Energy: -1408.66323071 Eh -38331.67525 eV Two Electron Energy: 576.61444291 Eh 15690.47668 eV Virial components: Potential Energy : -758.06956094 Eh -20628.12147 eV Kinetic Energy : 376.02690921 Eh 10232.21240 eV Virial Ratio : 2.01599817 DFT components: N(Alpha) : 34.999747139283 electrons N(Beta) : 34.999747139283 electrons N(Total) : 69.999494278566 electrons E(X) : -43.840631259927 Eh E(C) : -2.721485611345 Eh E(XC) : -46.562116871272 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.9386e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 7.3881e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 3.5913e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 1.1724e-04 Tolerance : 1.0000e-06 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_sp_un.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_sp_un.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_sp_un.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) Irrep 0 1.0000 -10.013857 -272.4909 1-Bu 1 1.0000 -10.013792 -272.4891 1-Ag 2 1.0000 -10.003566 -272.2109 2-Bu 3 1.0000 -10.003565 -272.2108 2-Ag 4 1.0000 -10.002760 -272.1889 3-Bu 5 1.0000 -10.002726 -272.1880 3-Ag 6 1.0000 -10.001684 -272.1597 4-Bu 7 1.0000 -10.001575 -272.1567 4-Ag 8 1.0000 -9.988046 -271.7885 5-Bu 9 1.0000 -9.988046 -271.7885 5-Ag 10 1.0000 -0.814345 -22.1594 6-Ag 11 1.0000 -0.751392 -20.4464 6-Bu 12 1.0000 -0.717007 -19.5108 7-Ag 13 1.0000 -0.700465 -19.0606 7-Bu 14 1.0000 -0.666530 -18.1372 8-Bu 15 1.0000 -0.581439 -15.8218 8-Ag 16 1.0000 -0.556944 -15.1552 9-Ag 17 1.0000 -0.528211 -14.3733 9-Bu 18 1.0000 -0.508445 -13.8355 10-Ag 19 1.0000 -0.458267 -12.4701 11-Ag 20 1.0000 -0.434943 -11.8354 10-Bu 21 1.0000 -0.406761 -11.0685 11-Bu 22 1.0000 -0.395907 -10.7732 12-Bu 23 1.0000 -0.393534 -10.7086 12-Ag 24 1.0000 -0.371854 -10.1187 13-Bu 25 1.0000 -0.354148 -9.6369 14-Bu 26 1.0000 -0.345318 -9.3966 13-Ag 27 1.0000 -0.326470 -8.8837 1-Au 28 1.0000 -0.301600 -8.2070 15-Bu 29 1.0000 -0.291775 -7.9396 14-Ag 30 1.0000 -0.277236 -7.5440 15-Ag 31 1.0000 -0.259429 -7.0594 1-Bg 32 1.0000 -0.212256 -5.7758 2-Au 33 1.0000 -0.193843 -5.2747 2-Bg 34 1.0000 -0.156321 -4.2537 3-Bg 35 0.0000 0.053317 1.4508 3-Au 36 0.0000 0.094474 2.5708 4-Au 37 0.0000 0.120228 3.2716 4-Bg 38 0.0000 0.185218 5.0400 5-Au 39 0.0000 0.284072 7.7300 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333170 9.0660 16-Bu 42 0.0000 0.369076 10.0431 17-Bu 43 0.0000 0.373837 10.1726 17-Ag 44 0.0000 0.416577 11.3356 18-Bu 45 0.0000 0.419674 11.4199 18-Ag 46 0.0000 0.425191 11.5700 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472532 12.8582 20-Bu 49 0.0000 0.499623 13.5954 20-Ag 50 0.0000 0.542519 14.7627 21-Ag 51 0.0000 0.574241 15.6259 21-Bu 52 0.0000 0.590417 16.0661 22-Ag 53 0.0000 0.613825 16.7030 22-Bu 54 0.0000 0.630209 17.1489 23-Bu 55 0.0000 0.649441 17.6722 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746751 20.3201 24-Bu 58 0.0000 0.809957 22.0401 25-Ag 59 0.0000 0.819748 22.3065 25-Bu SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) Irrep 0 1.0000 -10.013857 -272.4909 1-Bu 1 1.0000 -10.013792 -272.4891 1-Ag 2 1.0000 -10.003566 -272.2109 2-Bu 3 1.0000 -10.003565 -272.2108 2-Ag 4 1.0000 -10.002760 -272.1889 3-Bu 5 1.0000 -10.002726 -272.1880 3-Ag 6 1.0000 -10.001684 -272.1597 4-Bu 7 1.0000 -10.001575 -272.1567 4-Ag 8 1.0000 -9.988046 -271.7885 5-Bu 9 1.0000 -9.988046 -271.7885 5-Ag 10 1.0000 -0.814345 -22.1594 6-Ag 11 1.0000 -0.751392 -20.4464 6-Bu 12 1.0000 -0.717007 -19.5108 7-Ag 13 1.0000 -0.700465 -19.0606 7-Bu 14 1.0000 -0.666530 -18.1372 8-Bu 15 1.0000 -0.581439 -15.8218 8-Ag 16 1.0000 -0.556944 -15.1552 9-Ag 17 1.0000 -0.528211 -14.3733 9-Bu 18 1.0000 -0.508445 -13.8355 10-Ag 19 1.0000 -0.458267 -12.4701 11-Ag 20 1.0000 -0.434943 -11.8354 10-Bu 21 1.0000 -0.406761 -11.0685 11-Bu 22 1.0000 -0.395907 -10.7732 12-Bu 23 1.0000 -0.393534 -10.7086 12-Ag 24 1.0000 -0.371854 -10.1187 13-Bu 25 1.0000 -0.354148 -9.6369 14-Bu 26 1.0000 -0.345318 -9.3966 13-Ag 27 1.0000 -0.326470 -8.8837 1-Au 28 1.0000 -0.301600 -8.2070 15-Bu 29 1.0000 -0.291775 -7.9396 14-Ag 30 1.0000 -0.277236 -7.5440 15-Ag 31 1.0000 -0.259429 -7.0594 1-Bg 32 1.0000 -0.212256 -5.7758 2-Au 33 1.0000 -0.193843 -5.2747 2-Bg 34 1.0000 -0.156321 -4.2537 3-Bg 35 0.0000 0.053317 1.4508 3-Au 36 0.0000 0.094474 2.5708 4-Au 37 0.0000 0.120228 3.2716 4-Bg 38 0.0000 0.185218 5.0400 5-Au 39 0.0000 0.284072 7.7300 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333170 9.0660 16-Bu 42 0.0000 0.369076 10.0431 17-Bu 43 0.0000 0.373837 10.1726 17-Ag 44 0.0000 0.416577 11.3356 18-Bu 45 0.0000 0.419674 11.4199 18-Ag 46 0.0000 0.425191 11.5700 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472532 12.8582 20-Bu 49 0.0000 0.499623 13.5954 20-Ag 50 0.0000 0.542519 14.7627 21-Ag 51 0.0000 0.574241 15.6259 21-Bu 52 0.0000 0.590417 16.0661 22-Ag 53 0.0000 0.613825 16.7030 22-Bu 54 0.0000 0.630209 17.1489 23-Bu 55 0.0000 0.649441 17.6722 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746751 20.3201 24-Bu 58 0.0000 0.809957 22.0401 25-Ag 59 0.0000 0.819748 22.3065 25-Bu ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -10.01386 -10.01379 -10.00357 -10.00356 -10.00276 -10.00273 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.698929 0.698871 0.034486 0.034921 0.026896 -0.014967 0C 2s -0.031909 0.031683 -0.003337 -0.003281 -0.007734 0.003377 0C 1pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0C 1px 0.001412 -0.001056 -0.004144 -0.004098 0.002832 -0.001241 0C 1py -0.000003 0.000005 0.000171 0.000211 -0.002481 0.004979 1C 1s 0.020174 -0.021453 -0.016024 -0.022390 0.668093 -0.658196 1C 2s 0.008181 -0.007306 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-0.018524 0.259919 7H 1s 0.150274 0.236760 0.163292 0.058675 0.038595 -0.284532 8H 1s -0.120368 0.151910 -0.017465 -0.050538 -0.018524 -0.259919 9H 1s -0.150274 0.236760 0.163292 -0.058675 0.038595 0.284532 10C 1s -0.041303 0.020180 -0.061697 0.065169 -0.031791 -0.012887 10C 2s 0.315544 -0.124680 0.479748 -0.507603 0.257232 0.078255 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10C 1px -0.545352 -0.452361 -0.441072 0.275262 -0.157556 0.253753 10C 1py -0.096769 -0.379204 0.471742 -0.732014 0.492565 -0.015706 11C 1s 0.022150 -0.019903 0.059175 -0.071693 0.040185 -0.001431 11C 2s -0.163016 0.143620 -0.454320 0.559794 -0.325442 0.020189 11C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11C 1px 0.261950 0.509860 -0.265664 0.443615 -0.253363 -0.061491 11C 1py 0.556998 0.252649 0.607914 -0.536572 0.321028 -0.149568 12H 1s -0.337293 -0.342567 -0.001208 -0.192557 0.162766 0.040281 13H 1s 0.263896 0.324187 -0.023771 0.110081 -0.059105 -0.045269 14H 1s -0.412677 -0.420011 -0.161184 0.009502 -0.028575 0.131459 15C 1s 0.041303 0.020180 -0.061697 -0.065169 -0.031791 0.012887 15C 2s -0.315544 -0.124680 0.479748 0.507603 0.257232 -0.078255 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15C 1px -0.545352 0.452361 0.441072 0.275262 0.157556 0.253753 15C 1py -0.096769 0.379204 -0.471742 -0.732014 -0.492565 -0.015706 16C 1s -0.022150 -0.019903 0.059175 0.071693 0.040185 0.001431 16C 2s 0.163016 0.143620 -0.454320 -0.559794 -0.325442 -0.020189 16C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16C 1px 0.261950 -0.509860 0.265664 0.443615 0.253363 -0.061491 16C 1py 0.556998 -0.252649 -0.607914 -0.536572 -0.321028 -0.149568 17H 1s 0.337293 -0.342567 -0.001208 0.192557 0.162766 -0.040281 18H 1s -0.263896 0.324187 -0.023771 -0.110081 -0.059105 0.045269 19H 1s 0.412677 -0.420011 -0.161184 -0.009502 -0.028575 -0.131459 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.003873 0.000000 1 C : -0.078936 0.000000 2 C : -0.077165 -0.000000 3 C : -0.003873 0.000000 4 C : -0.078936 0.000000 5 C : -0.077165 -0.000000 6 H : 0.078378 -0.000000 7 H : 0.079558 -0.000000 8 H : 0.078378 -0.000000 9 H : 0.079558 0.000000 10 C : -0.075481 0.000000 11 C : -0.155569 -0.000000 12 H : 0.078615 0.000000 13 H : 0.077990 0.000000 14 H : 0.076482 0.000000 15 C : -0.075481 0.000000 16 C : -0.155569 -0.000000 17 H : 0.078615 0.000000 18 H : 0.077990 0.000000 19 H : 0.076482 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: -0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.130898 s : 3.130898 pz : 0.992999 p : 2.872975 px : 0.928982 py : 0.950993 1 C s : 3.140709 s : 3.140709 pz : 1.003594 p : 2.938227 px : 0.961312 py : 0.973320 2 C s : 3.139295 s : 3.139295 pz : 1.000865 p : 2.937870 px : 0.959634 py : 0.977370 3 C s : 3.130898 s : 3.130898 pz : 0.992999 p : 2.872975 px : 0.928982 py : 0.950993 4 C s : 3.140709 s : 3.140709 pz : 1.003594 p : 2.938227 px : 0.961312 py : 0.973320 5 C s : 3.139295 s : 3.139295 pz : 1.000865 p : 2.937870 px : 0.959634 py : 0.977370 6 H s : 0.921622 s : 0.921622 7 H s : 0.920442 s : 0.920442 8 H s : 0.921622 s : 0.921622 9 H s : 0.920442 s : 0.920442 10 C s : 3.158317 s : 3.158317 pz : 0.994817 p : 2.917164 px : 0.933909 py : 0.988438 11 C s : 3.162269 s : 3.162269 pz : 1.007725 p : 2.993300 px : 0.997247 py : 0.988329 12 H s : 0.921385 s : 0.921385 13 H s : 0.922010 s : 0.922010 14 H s : 0.923518 s : 0.923518 15 C s : 3.158317 s : 3.158317 pz : 0.994817 p : 2.917164 px : 0.933909 py : 0.988438 16 C s : 3.162269 s : 3.162269 pz : 1.007725 p : 2.993300 px : 0.997247 py : 0.988329 17 H s : 0.921385 s : 0.921385 18 H s : 0.922010 s : 0.922010 19 H s : 0.923518 s : 0.923518 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : 0.000000 py : -0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 2 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : 0.000000 py : -0.000000 4 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 6 H s : -0.000000 s : -0.000000 7 H s : -0.000000 s : -0.000000 8 H s : -0.000000 s : -0.000000 9 H s : 0.000000 s : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : -0.000000 11 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 12 H s : 0.000000 s : 0.000000 13 H s : 0.000000 s : 0.000000 14 H s : 0.000000 s : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : -0.000000 16 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 17 H s : 0.000000 s : 0.000000 18 H s : 0.000000 s : 0.000000 19 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.003405 0.000000 1 C : -0.045809 0.000000 2 C : -0.045308 -0.000000 3 C : 0.003405 0.000000 4 C : -0.045809 0.000000 5 C : -0.045308 -0.000000 6 H : 0.042781 -0.000000 7 H : 0.045015 -0.000000 8 H : 0.042781 -0.000000 9 H : 0.045015 0.000000 10 C : -0.037783 0.000000 11 C : -0.093494 -0.000000 12 H : 0.042740 0.000000 13 H : 0.044187 0.000000 14 H : 0.044266 0.000000 15 C : -0.037783 0.000000 16 C : -0.093494 -0.000000 17 H : 0.042740 0.000000 18 H : 0.044187 0.000000 19 H : 0.044266 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 3.026793 s : 3.026793 pz : 0.992229 p : 2.969802 px : 0.972684 py : 1.004888 1 C s : 3.020733 s : 3.020733 pz : 1.003820 p : 3.025076 px : 1.010549 py : 1.010708 2 C s : 3.020107 s : 3.020107 pz : 1.001225 p : 3.025201 px : 1.009110 py : 1.014866 3 C s : 3.026793 s : 3.026793 pz : 0.992229 p : 2.969802 px : 0.972684 py : 1.004888 4 C s : 3.020733 s : 3.020733 pz : 1.003820 p : 3.025076 px : 1.010549 py : 1.010708 5 C s : 3.020107 s : 3.020107 pz : 1.001225 p : 3.025201 px : 1.009110 py : 1.014866 6 H s : 0.957219 s : 0.957219 7 H s : 0.954985 s : 0.954985 8 H s : 0.957219 s : 0.957219 9 H s : 0.954985 s : 0.954985 10 C s : 3.038089 s : 3.038089 pz : 0.994348 p : 2.999693 px : 0.978306 py : 1.027039 11 C s : 3.027355 s : 3.027355 pz : 1.008378 p : 3.066139 px : 1.026887 py : 1.030875 12 H s : 0.957260 s : 0.957260 13 H s : 0.955813 s : 0.955813 14 H s : 0.955734 s : 0.955734 15 C s : 3.038089 s : 3.038089 pz : 0.994348 p : 2.999693 px : 0.978306 py : 1.027039 16 C s : 3.027355 s : 3.027355 pz : 1.008378 p : 3.066139 px : 1.026887 py : 1.030875 17 H s : 0.957260 s : 0.957260 18 H s : 0.955813 s : 0.955813 19 H s : 0.955734 s : 0.955734 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : 0.000000 py : -0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 2 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : 0.000000 py : -0.000000 4 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 6 H s : -0.000000 s : -0.000000 7 H s : -0.000000 s : -0.000000 8 H s : -0.000000 s : -0.000000 9 H s : 0.000000 s : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : -0.000000 11 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 12 H s : 0.000000 s : 0.000000 13 H s : 0.000000 s : 0.000000 14 H s : 0.000000 s : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : -0.000000 16 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 17 H s : 0.000000 s : 0.000000 18 H s : 0.000000 s : 0.000000 19 H s : 0.000000 s : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0039 6.0000 -0.0039 3.9751 3.9751 0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0772 6.0000 -0.0772 3.9732 3.9732 -0.0000 3 C 6.0039 6.0000 -0.0039 3.9751 3.9751 0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 0.0000 5 C 6.0772 6.0000 -0.0772 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9204 1.0000 0.0796 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9204 1.0000 0.0796 0.9937 0.9937 -0.0000 10 C 6.0755 6.0000 -0.0755 3.9661 3.9661 -0.0000 11 C 6.1556 6.0000 -0.1556 3.9671 3.9671 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9942 0.9942 0.0000 15 C 6.0755 6.0000 -0.0755 3.9661 3.9661 0.0000 16 C 6.1556 6.0000 -0.1556 3.9671 3.9671 0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9942 0.9942 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 18 sec Total time .... 18.699 sec Sum of individual times .... 20.893 sec (111.7%) Fock matrix formation .... 16.172 sec ( 86.5%) Coulomb formation .... 11.012 sec ( 68.1% of F) XC integration .... 5.153 sec ( 31.9% of F) Basis function eval. .... 1.658 sec ( 32.2% of XC) Density eval. .... 1.432 sec ( 27.8% of XC) XC-Functional eval. .... 0.758 sec ( 14.7% of XC) XC-Potential eval. .... 1.083 sec ( 21.0% of XC) Diagonalization .... 0.019 sec ( 0.1%) Density matrix formation .... 0.003 sec ( 0.0%) Population analysis .... 0.010 sec ( 0.1%) Initial guess .... 1.633 sec ( 8.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.009 sec ( 0.0%) Grid generation .... 3.047 sec ( 16.3%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651733 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/xaverw/rechnungen/scratch/dvb_sp_un.gbw Electron density file ... /home/xaverw/rechnungen/scratch/dvb_sp_un.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 20.815 sec (= 0.347 min) GTO integral calculation ... 0.459 sec (= 0.008 min) 2.2 % SCF iterations ... 20.355 sec (= 0.339 min) 97.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 22 seconds 205 msec cclib-1.1/data/ORCA/basicORCA2.8/dvb_td.out0000664000175000017500000046174612106006170017766 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - (SVN: $Rev: 2360$) ($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : Cheking CIS options ... INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/xaverw/rechnungen/scratch/dvb_td.inp | 1> # TDDFT restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym | 3> %tddft | 4> nroots 5 | 5> triplets true | 6> end | 7> %output | 8> PrintLevel Normal | 9> Print[ P_MOs ] 1 | 10> Print[ P_Overlap ] 1 | 11> end | 12> * xyz 0 1 | 13> C 0.27867948 -1.36683162 0.00000000 | 14> C 1.32303041 -0.44173575 0.00000000 | 15> C 1.04434506 0.92484978 0.00000000 | 16> C -0.27867948 1.36683162 0.00000000 | 17> C -1.32303041 0.44173575 0.00000000 | 18> C -1.04434506 -0.92484978 0.00000000 | 19> H 2.36595443 -0.79037726 0.00000000 | 20> H 1.86746094 1.65407997 0.00000000 | 21> H -2.36595443 0.79037726 0.00000000 | 22> H -1.86746094 -1.65407997 0.00000000 | 23> C -0.58659169 2.87589931 0.00000000 | 24> C 0.36350188 3.80076420 0.00000000 | 25> H -1.65647768 3.12394312 0.00000000 | 26> H 0.14429560 4.87693235 0.00000000 | 27> H 1.43338788 3.55272039 0.00000000 | 28> C 0.58659169 -2.87589931 0.00000000 | 29> C -0.36350188 -3.80076420 0.00000000 | 30> H 1.65647768 -3.12394312 0.00000000 | 31> H -0.14429560 -4.87693235 0.00000000 | 32> H -1.43338788 -3.55272039 0.00000000 | 33> * | 34> | 35> | 36> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/xaverw/rechnungen/scratch/dvb_td.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_td Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 6 0.037948 0.367071 0.000000 -0.194886 0.337404 0.248362 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 8 0.031468 0.194886 0.000000 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0.486010 0.101894 0.101891 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 26.39 (65.96%) Average number of basis functions per batch ... 43.32 (72.20%) Average number of large shells per batch ... 19.63 (74.40%) Average number of large basis fcns per batch ... 33.05 (76.28%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.593 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.993220152 EX = -54.296898468 EC = -2.299010599 EX+EC = -56.595909066 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779344 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079986969 -0.021220762511 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217161 -0.011423019218 0.05111278 0.00390576 0.0218495 0.0000 3 -382.0403768815 -0.020955165346 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168349 -0.0013066124 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010564 0.000584 0.001782 0.004923 0.000211 6 -382.04167320 0.0000113458 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170567 0.000075 0.000168 0.000432 0.000025 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 23.98 (59.96%) Average number of basis functions per batch ... 39.54 (65.90%) Average number of large shells per batch ... 17.27 (72.00%) Average number of large basis fcns per batch ... 29.24 (73.96%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 2.5 sec Final integration ... done ( 1.2 sec) Change in XC energy ... -0.000961439 Integrated number of electrons ... 69.999494267 Previous integrated no of electrons ... 69.995549666 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265162 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878769 Eh -22641.19857 eV One Electron Energy: -1408.66356620 Eh -38331.68438 eV Two Electron Energy: 576.61477851 Eh 15690.48581 eV Virial components: Potential Energy : -758.06970701 Eh -20628.12544 eV Kinetic Energy : 376.02705538 Eh 10232.21637 eV Virial Ratio : 2.01599778 DFT components: N(Alpha) : 34.999747133432 electrons N(Beta) : 34.999747133432 electrons N(Total) : 69.999494266864 electrons E(X) : -43.840645418647 Eh E(C) : -2.721487056621 Eh E(XC) : -46.562132475268 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6183e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.5359e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.4403e-05 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.8499e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 9.8832e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_td.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_td.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_td.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013668 -272.4858 1-Bu 1 2.0000 -10.013603 -272.4840 1-Ag 2 2.0000 -10.003616 -272.2122 2-Bu 3 2.0000 -10.003614 -272.2122 2-Ag 4 2.0000 -10.002816 -272.1905 3-Bu 5 2.0000 -10.002785 -272.1896 3-Ag 6 2.0000 -10.001802 -272.1629 4-Bu 7 2.0000 -10.001691 -272.1598 4-Ag 8 2.0000 -9.987975 -271.7866 5-Bu 9 2.0000 -9.987975 -271.7866 5-Ag 10 2.0000 -0.814340 -22.1593 6-Ag 11 2.0000 -0.751368 -20.4458 6-Bu 12 2.0000 -0.716998 -19.5105 7-Ag 13 2.0000 -0.700496 -19.0615 7-Bu 14 2.0000 -0.666508 -18.1366 8-Bu 15 2.0000 -0.581433 -15.8216 8-Ag 16 2.0000 -0.556942 -15.1552 9-Ag 17 2.0000 -0.528201 -14.3731 9-Bu 18 2.0000 -0.508454 -13.8357 10-Ag 19 2.0000 -0.458265 -12.4700 11-Ag 20 2.0000 -0.434935 -11.8352 10-Bu 21 2.0000 -0.406776 -11.0689 11-Bu 22 2.0000 -0.395893 -10.7728 12-Bu 23 2.0000 -0.393526 -10.7084 12-Ag 24 2.0000 -0.371874 -10.1192 13-Bu 25 2.0000 -0.354144 -9.6368 14-Bu 26 2.0000 -0.345311 -9.3964 13-Ag 27 2.0000 -0.326464 -8.8835 1-Au 28 2.0000 -0.301578 -8.2064 15-Bu 29 2.0000 -0.291773 -7.9395 14-Ag 30 2.0000 -0.277232 -7.5439 15-Ag 31 2.0000 -0.259403 -7.0587 1-Bg 32 2.0000 -0.212249 -5.7756 2-Au 33 2.0000 -0.193881 -5.2758 2-Bg 34 2.0000 -0.156295 -4.2530 3-Bg 35 0.0000 0.053346 1.4516 3-Au 36 0.0000 0.094438 2.5698 4-Au 37 0.0000 0.120235 3.2718 4-Bg 38 0.0000 0.185244 5.0407 5-Au 39 0.0000 0.284079 7.7302 5-Bg 40 0.0000 0.322878 8.7860 16-Ag 41 0.0000 0.333183 9.0664 16-Bu 42 0.0000 0.369081 10.0432 17-Bu 43 0.0000 0.373837 10.1726 17-Ag 44 0.0000 0.416579 11.3357 18-Bu 45 0.0000 0.419681 11.4201 18-Ag 46 0.0000 0.425185 11.5699 19-Bu 47 0.0000 0.449424 12.2295 19-Ag 48 0.0000 0.472536 12.8584 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542540 14.7633 21-Ag 51 0.0000 0.574249 15.6261 21-Bu 52 0.0000 0.590391 16.0654 22-Ag 53 0.0000 0.613805 16.7025 22-Bu 54 0.0000 0.630223 17.1492 23-Bu 55 0.0000 0.649456 17.6726 23-Ag 56 0.0000 0.696501 18.9528 24-Ag 57 0.0000 0.746771 20.3207 24-Bu 58 0.0000 0.809972 22.0405 25-Ag 59 0.0000 0.819748 22.3065 25-Bu ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -10.01367 -10.01360 -10.00362 -10.00361 -10.00282 -10.00278 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.698858 0.698796 -0.035259 -0.035726 -0.027818 -0.014589 0C 2s -0.031923 0.031697 0.003290 0.003239 0.007793 0.003202 0C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0C 1px 0.001410 -0.001054 0.004149 0.004101 -0.002858 -0.001179 0C 1py -0.000003 0.000004 -0.000170 -0.000209 0.002380 0.005030 1C 1s 0.020638 -0.021911 0.016539 0.022476 -0.663510 -0.652696 1C 2s 0.008207 -0.007322 0.001010 0.001140 -0.031886 -0.031468 1C 1pz 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 1C 1px 0.001906 -0.002338 -0.000074 -0.000002 0.002123 0.002120 1C 1py -0.004026 0.003951 -0.000211 -0.000293 0.001041 0.000762 2C 1s -0.019157 -0.020251 -0.010781 0.010107 0.221140 0.252348 2C 2s -0.008160 -0.007238 -0.000762 0.000391 0.016368 0.017508 2C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2C 1px 0.001896 0.002346 -0.000087 -0.000126 0.004523 0.004325 2C 1py 0.004022 0.003946 0.000190 -0.000257 -0.000409 -0.000436 3C 1s 0.698858 0.698796 0.035259 -0.035726 0.027818 -0.014589 3C 2s 0.031923 0.031697 -0.003290 0.003239 -0.007793 0.003202 3C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3C 1px 0.001410 0.001054 0.004149 -0.004101 -0.002858 0.001179 3C 1py -0.000003 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-0.074488 0C 2s -0.352977 -0.097383 -0.660473 0.000802 -0.016358 0.522286 0C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0C 1px 0.104822 -0.082379 0.579537 -0.021942 0.023860 0.061777 0C 1py -0.160036 -0.352900 0.017894 -0.541365 -0.212074 0.307043 1C 1s -0.053085 -0.109843 -0.030059 -0.101210 -0.023287 -0.021101 1C 2s 0.326228 0.704543 0.200672 0.689996 0.166193 0.142902 1C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 1C 1px 0.150092 -0.173839 0.122214 0.012591 -0.382804 -0.705844 1C 1py -0.170203 0.018924 -0.467222 0.000025 -0.536557 0.384082 2C 1s 0.061834 0.114147 -0.053753 -0.013998 0.017753 0.084518 2C 2s -0.380946 -0.734443 0.354778 0.111176 -0.130628 -0.591092 2C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2C 1px 0.162342 -0.187403 -0.063110 -0.529103 -0.400310 -0.411608 2C 1py -0.196891 -0.067862 -0.409720 -0.192342 0.517389 -0.289199 3C 1s -0.057890 0.015688 0.097820 -0.002182 0.002608 0.074488 3C 2s 0.352977 -0.097383 -0.660473 -0.000802 -0.016358 -0.522286 3C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3C 1px 0.104822 0.082379 -0.579537 -0.021942 -0.023860 0.061777 3C 1py -0.160036 0.352900 -0.017894 -0.541365 0.212074 0.307043 4C 1s 0.053085 -0.109843 -0.030059 0.101210 -0.023287 0.021101 4C 2s -0.326228 0.704543 0.200672 -0.689996 0.166193 -0.142902 4C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4C 1px 0.150092 0.173839 -0.122214 0.012591 0.382804 -0.705844 4C 1py -0.170203 -0.018924 0.467222 0.000025 0.536557 0.384082 5C 1s -0.061834 0.114147 -0.053753 0.013998 0.017753 -0.084518 5C 2s 0.380946 -0.734443 0.354778 -0.111176 -0.130628 0.591092 5C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5C 1px 0.162342 0.187403 0.063110 -0.529103 0.400310 -0.411608 5C 1py -0.196891 0.067862 0.409720 -0.192342 -0.517389 -0.289199 6H 1s -0.085285 -0.266911 0.177571 -0.282089 0.451821 -0.048087 7H 1s 0.502352 0.370930 0.085230 -0.087392 -0.465589 0.276698 8H 1s 0.085285 -0.266911 0.177571 0.282089 0.451821 0.048087 9H 1s -0.502352 0.370930 0.085230 0.087392 -0.465589 -0.276698 10C 1s 0.064253 -0.015761 0.056692 0.008600 -0.040028 -0.047371 10C 2s -0.392836 0.120045 -0.373382 -0.071455 0.281938 0.324770 10C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10C 1px 0.159035 0.106922 0.111085 -0.098995 -0.165011 0.077862 10C 1py 0.020375 -0.015038 0.124965 -0.319007 0.115490 0.026360 11C 1s -0.114682 -0.066059 -0.021621 -0.012766 0.041333 -0.002315 11C 2s 0.724545 0.426463 0.139610 0.100136 -0.283578 0.018348 11C 1pz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11C 1px -0.062895 -0.302850 -0.218904 0.474256 -0.170246 -0.173924 11C 1py 0.111295 0.196898 -0.258362 0.014468 0.143252 0.156030 12H 1s 0.274622 0.009272 0.267851 -0.255168 -0.097256 -0.098951 13H 1s -0.392143 -0.446741 -0.247535 0.339886 -0.020703 -0.132871 14H 1s -0.487794 -0.304010 0.183574 -0.208633 0.128212 -0.112816 15C 1s -0.064253 -0.015761 0.056692 -0.008600 -0.040028 0.047371 15C 2s 0.392836 0.120045 -0.373382 0.071455 0.281938 -0.324770 15C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15C 1px 0.159035 -0.106922 -0.111085 -0.098995 0.165011 0.077862 15C 1py 0.020375 0.015038 -0.124965 -0.319007 -0.115490 0.026360 16C 1s 0.114682 -0.066059 -0.021621 0.012766 0.041333 0.002315 16C 2s -0.724545 0.426463 0.139610 -0.100136 -0.283578 -0.018348 16C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 16C 1px -0.062895 0.302850 0.218904 0.474256 0.170246 -0.173924 16C 1py 0.111295 -0.196898 0.258362 0.014468 -0.143252 0.156030 17H 1s -0.274622 0.009272 0.267851 0.255168 -0.097256 0.098951 18H 1s 0.392143 -0.446741 -0.247535 -0.339886 -0.020703 0.132871 19H 1s 0.487794 -0.304010 0.183574 0.208633 0.128212 0.112816 54 55 56 57 58 59 0.63022 0.64946 0.69650 0.74677 0.80997 0.81975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.073819 -0.009249 -0.002983 -0.004684 0.000147 0.061797 0C 2s -0.499185 0.039450 0.012697 0.032720 -0.002636 -0.473471 0C 1pz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0C 1px -0.018814 0.469687 0.165971 -0.030743 0.020543 0.656503 0C 1py 0.327425 0.039103 -0.242526 0.476827 0.737572 0.011705 1C 1s 0.010528 -0.019052 0.019083 0.040927 0.012279 -0.061544 1C 2s -0.088752 0.134584 -0.138515 -0.306829 -0.093876 0.457173 1C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 1C 1px -0.074404 -0.234018 0.458852 -0.106733 -0.472140 -0.325212 1C 1py -0.150726 -0.169681 -0.141291 0.148921 0.362742 -0.565752 2C 1s 0.058689 0.023147 -0.019037 0.025680 -0.013010 0.061149 2C 2s -0.401135 -0.155319 0.137823 -0.195033 0.098056 -0.455378 2C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2C 1px 0.246219 -0.120979 0.487645 0.208235 -0.472999 -0.325556 2C 1py 0.237020 -0.276806 -0.018273 0.098129 -0.384860 0.584181 3C 1s -0.073819 -0.009249 -0.002983 0.004684 0.000147 -0.061797 3C 2s 0.499185 0.039450 0.012697 -0.032720 -0.002636 0.473471 3C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3C 1px -0.018814 -0.469687 -0.165971 -0.030743 -0.020543 0.656503 3C 1py 0.327425 -0.039103 0.242526 0.476827 -0.737572 0.011705 4C 1s -0.010528 -0.019052 0.019083 -0.040927 0.012279 0.061544 4C 2s 0.088752 0.134584 -0.138515 0.306829 -0.093876 -0.457173 4C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4C 1px -0.074404 0.234018 -0.458852 -0.106733 0.472140 -0.325212 4C 1py -0.150726 0.169681 0.141291 0.148921 -0.362742 -0.565752 5C 1s -0.058689 0.023147 -0.019037 -0.025680 -0.013010 -0.061149 5C 2s 0.401135 -0.155319 0.137823 0.195033 0.098056 0.455378 5C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5C 1px 0.246219 0.120979 -0.487645 0.208235 0.472999 -0.325556 5C 1py 0.237020 0.276806 0.018273 0.098129 0.384860 0.584181 6H 1s 0.120345 0.151916 -0.017408 0.050545 -0.018511 0.259905 7H 1s 0.150304 0.236682 0.163280 0.058679 0.038579 -0.284501 8H 1s -0.120345 0.151916 -0.017408 -0.050545 -0.018511 -0.259905 9H 1s -0.150304 0.236682 0.163280 -0.058679 0.038579 0.284501 10C 1s -0.041305 0.020206 -0.061697 0.065166 -0.031793 -0.012890 10C 2s 0.315570 -0.124861 0.479761 -0.507585 0.257256 0.078270 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10C 1px -0.545333 -0.452285 -0.441166 0.275254 -0.157569 0.253783 10C 1py -0.096741 -0.379251 0.471660 -0.731987 0.492593 -0.015701 11C 1s 0.022149 -0.019914 0.059173 -0.071690 0.040188 -0.001431 11C 2s -0.163007 0.143700 -0.454297 0.559771 -0.325467 0.020189 11C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11C 1px 0.261931 0.509939 -0.265606 0.443601 -0.253379 -0.061504 11C 1py 0.557043 0.252517 0.607988 -0.536562 0.321053 -0.149581 12H 1s -0.337272 -0.342501 -0.001291 -0.192544 0.162766 0.040287 13H 1s 0.263880 0.324213 -0.023738 0.110079 -0.059107 -0.045278 14H 1s -0.412716 -0.419970 -0.161262 0.009506 -0.028572 0.131469 15C 1s 0.041305 0.020206 -0.061697 -0.065166 -0.031793 0.012890 15C 2s -0.315570 -0.124861 0.479761 0.507585 0.257256 -0.078270 15C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15C 1px -0.545333 0.452285 0.441166 0.275254 0.157569 0.253783 15C 1py -0.096741 0.379251 -0.471660 -0.731987 -0.492593 -0.015701 16C 1s -0.022149 -0.019914 0.059173 0.071690 0.040188 0.001431 16C 2s 0.163007 0.143700 -0.454297 -0.559771 -0.325467 -0.020189 16C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16C 1px 0.261931 -0.509939 0.265606 0.443601 0.253379 -0.061504 16C 1py 0.557043 -0.252517 -0.607988 -0.536562 -0.321053 -0.149581 17H 1s 0.337272 -0.342501 -0.001291 0.192544 0.162766 -0.040287 18H 1s -0.263880 0.324213 -0.023738 -0.110079 -0.059107 0.045278 19H 1s 0.412716 -0.419970 -0.161262 -0.009506 -0.028572 -0.131469 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004781 1 C : -0.078701 2 C : -0.076613 3 C : -0.004781 4 C : -0.078701 5 C : -0.076613 6 H : 0.078373 7 H : 0.079505 8 H : 0.078373 9 H : 0.079505 10 C : -0.074838 11 C : -0.156145 12 H : 0.078580 13 H : 0.078065 14 H : 0.076555 15 C : -0.074838 16 C : -0.156145 17 H : 0.078580 18 H : 0.078065 19 H : 0.076555 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 1 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 2 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 3 C s : 3.131087 s : 3.131087 pz : 0.993332 p : 2.873693 px : 0.929182 py : 0.951179 4 C s : 3.140668 s : 3.140668 pz : 1.003484 p : 2.938034 px : 0.961319 py : 0.973231 5 C s : 3.139191 s : 3.139191 pz : 1.000625 p : 2.937422 px : 0.959564 py : 0.977233 6 H s : 0.921627 s : 0.921627 7 H s : 0.920495 s : 0.920495 8 H s : 0.921627 s : 0.921627 9 H s : 0.920495 s : 0.920495 10 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 11 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 12 H s : 0.921420 s : 0.921420 13 H s : 0.921935 s : 0.921935 14 H s : 0.923445 s : 0.923445 15 C s : 3.158202 s : 3.158202 pz : 0.994529 p : 2.916635 px : 0.933739 py : 0.988367 16 C s : 3.162363 s : 3.162363 pz : 1.008030 p : 2.993783 px : 0.997329 py : 0.988423 17 H s : 0.921420 s : 0.921420 18 H s : 0.921935 s : 0.921935 19 H s : 0.923445 s : 0.923445 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.002678 1 C : -0.045619 2 C : -0.044861 3 C : 0.002678 4 C : -0.045619 5 C : -0.044861 6 H : 0.042779 7 H : 0.044977 8 H : 0.042779 9 H : 0.044977 10 C : -0.037250 11 C : -0.093981 12 H : 0.042714 13 H : 0.044243 14 H : 0.044321 15 C : -0.037250 16 C : -0.093981 17 H : 0.042714 18 H : 0.044243 19 H : 0.044321 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 1 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 2 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 3 C s : 3.026915 s : 3.026915 pz : 0.992541 p : 2.970408 px : 0.972841 py : 1.005026 4 C s : 3.020707 s : 3.020707 pz : 1.003715 p : 3.024912 px : 1.010555 py : 1.010642 5 C s : 3.020042 s : 3.020042 pz : 1.000997 p : 3.024819 px : 1.009057 py : 1.014765 6 H s : 0.957221 s : 0.957221 7 H s : 0.955023 s : 0.955023 8 H s : 0.957221 s : 0.957221 9 H s : 0.955023 s : 0.955023 10 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 11 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 12 H s : 0.957286 s : 0.957286 13 H s : 0.955757 s : 0.955757 14 H s : 0.955679 s : 0.955679 15 C s : 3.038017 s : 3.038017 pz : 0.994072 p : 2.999233 px : 0.978170 py : 1.026991 16 C s : 3.027413 s : 3.027413 pz : 1.008675 p : 3.066568 px : 1.026949 py : 1.030943 17 H s : 0.957286 s : 0.957286 18 H s : 0.955757 s : 0.955757 19 H s : 0.955679 s : 0.955679 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 1 C 6.0787 6.0000 -0.0787 3.9728 3.9728 -0.0000 2 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 3 C 6.0048 6.0000 -0.0048 3.9751 3.9751 -0.0000 4 C 6.0787 6.0000 -0.0787 3.9728 3.9728 -0.0000 5 C 6.0766 6.0000 -0.0766 3.9733 3.9733 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 -0.0000 10 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 11 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 14 H 0.9234 1.0000 0.0766 0.9941 0.9941 -0.0000 15 C 6.0748 6.0000 -0.0748 3.9661 3.9661 -0.0000 16 C 6.1561 6.0000 -0.1561 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9219 1.0000 0.0781 0.9939 0.9939 -0.0000 19 H 0.9234 1.0000 0.0766 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 19 sec Total time .... 19.798 sec Sum of individual times .... 22.029 sec (111.3%) Fock matrix formation .... 17.202 sec ( 86.9%) Coulomb formation .... 13.017 sec ( 75.7% of F) XC integration .... 4.180 sec ( 24.3% of F) Basis function eval. .... 1.808 sec ( 43.3% of XC) Density eval. .... 0.826 sec ( 19.8% of XC) XC-Functional eval. .... 0.780 sec ( 18.7% of XC) XC-Potential eval. .... 0.607 sec ( 14.5% of XC) Diagonalization .... 0.009 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.0%) Initial guess .... 1.661 sec ( 8.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.003 sec ( 0.0%) SOSCF solution .... 0.008 sec ( 0.0%) Grid generation .... 3.139 sec ( 15.9%) ------------------------------------------------------------------------------ ORCA TD-DFT/TDA CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /home/xaverw/rechnungen/scratch/dvb_td.gbw CI-vector output ... /home/xaverw/rechnungen/scratch/dvb_td.cis Tamm-Dancoff approximation ... operative CIS-Integral strategy ... AO-integrals Integral handling ... AO integral Direct Max. core memory used ... 512 MB Reference state ... RHF Generation of triplets ... on Number of operators ... 1 Orbital ranges used for CIS calculation: Operator 0: Orbitals 10... 34 to 35... 59 XAS localization array: Operator 0: Orbitals -1... -1 ------------------- XC-INTEGRATION GRID ------------------- General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11420 ( 0.0 sec) # of grid points (after weights+screening) ... 10578 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10578 Total number of batches ... 174 Average number of points per batch ... 60 Average number of grid points per atom ... 529 Average number of shells per batch ... 27.63 (69.09%) Average number of basis functions per batch ... 45.22 (75.37%) Average number of large shells per batch ... 20.84 (75.41%) Average number of large basis fcns per batch ... 34.94 (77.27%) Maximum spatial batch extension ... 15.88, 19.59, 28.35 au Average spatial batch extension ... 3.82, 4.62, 6.57 au --------------- TD-DFT XC SETUP --------------- DFT calculation ... on Name of the grid file ... /home/xaverw/rechnungen/scratch/dvb_td.grid_cis.tmp Exchange functional (SCF) ... B88 Exchange functional (TD-DFT) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (TD-DFT) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (TD-DFT) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (TD-DFT) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (TD-DFT) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (TD-DFT) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (TD-DFT) ... 0.810 Building densities ... done Calculating rho(r) on the grid ... done Building xc-kernel on the grid ... done *** TD-DFT CALCULATION INITIALIZED *** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 625 Number of roots to be determined ... 5 Maximum size of the expansion space ... 15 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 10 ****Iteration 0**** Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 0 MB Memory available ... 512 MB Number of vectors per batch ... 512 Number of batches ... 1 Time for densities: 0.003 Using LibInt in JK Direct Time for J+K (Direct): 2.867 Time for XC-Integration: 0.884 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.208286619758 Maximum Energy change : 0.290501033490 (vector 4) Maximum residual norm : 0.022727134831 ****Iteration 1**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.278 Time for XC-Integration: 0.524 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.207274758841 Maximum Energy change : 0.020907280259 (vector 1) Maximum residual norm : 0.000986684098 Rebuilding the expansion space ****Iteration 2**** Time for densities: 0.003 Using LibInt in JK Direct Time for J+K (Direct): 3.288 Time for XC-Integration: 0.948 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.207263145635 Maximum Energy change : 0.001216773703 (vector 1) Maximum residual norm : 0.000164233479 ****Iteration 3**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.273 Time for XC-Integration: 0.523 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.207263020800 Maximum Energy change : 0.000340848032 (vector 1) Maximum residual norm : 0.000033858905 Rebuilding the expansion space ****Iteration 4**** Time for densities: 0.003 Using LibInt in JK Direct Time for J+K (Direct): 3.295 Time for XC-Integration: 0.949 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.207262959852 Maximum Energy change : 0.000046508383 (vector 1) Maximum residual norm : 0.000009634553 ****Iteration 5**** Time for densities: 0.002 Using LibInt in JK Direct Time for J+K (Direct): 2.269 Time for XC-Integration: 0.533 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.207262832342 Maximum Energy change : 0.000023137518 (vector 1) Maximum residual norm : 0.000002916945 Rebuilding the expansion space ****Iteration 6**** Time for densities: 0.003 Using LibInt in JK Direct Time for J+K (Direct): 3.288 Time for XC-Integration: 0.941 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.207262817942 Maximum Energy change : 0.000004132268 (vector 1) Maximum residual norm : 0.000000448302 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... /home/xaverw/rechnungen/scratch/dvb_td.cis1 *** DAVIDSON DONE *** Total time for solving the CIS problem: 24.989sec ------------------------------------ TD-DFT/TDA EXCITED STATES (SINGLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.207263 au 5.640 eV 45488.9 cm**-1 33a -> 35a : 0.524038 (c= -0.72390491) 34a -> 36a : 0.465994 (c= 0.68263725) STATE 2: E= 0.221879 au 6.038 eV 48696.9 cm**-1 32a -> 37a : 0.015398 (c= -0.12408692) 33a -> 36a : 0.016091 (c= 0.12685212) 34a -> 35a : 0.934997 (c= 0.96695226) STATE 3: E= 0.243312 au 6.621 eV 53400.8 cm**-1 32a -> 35a : 0.580043 (c= 0.76160568) 34a -> 37a : 0.412387 (c= -0.64217357) STATE 4: E= 0.277671 au 7.556 eV 60941.7 cm**-1 32a -> 36a : 0.787350 (c= 0.88732718) 33a -> 37a : 0.203411 (c= -0.45101137) STATE 5: E= 0.287904 au 7.834 eV 63187.6 cm**-1 28a -> 37a : 0.012186 (c= -0.11038965) 30a -> 35a : 0.980649 (c= -0.99027726) ******************************** * Entering triplet calculation * ******************************** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 625 Number of roots to be determined ... 5 Maximum size of the expansion space ... 15 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 10 ****Iteration 0**** <<< Triplet sigma vectors requested >>> Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 0 MB Memory available ... 512 MB Number of vectors per batch ... 512 Number of batches ... 1 Time for densities: 0.003 Using LibInt in JK Direct Time for K (Direct): 1.984 Time for XC-Integration: 0.868 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.146501651458 Maximum Energy change : 0.205012469225 (vector 4) Maximum residual norm : 0.002915508849 ****Iteration 1**** Time for densities: 0.001 Using LibInt in JK Direct Time for K (Direct): 1.911 Time for XC-Integration: 0.512 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.132545290894 Maximum Energy change : 0.019457052039 (vector 1) Maximum residual norm : 0.000156373022 Rebuilding the expansion space ****Iteration 2**** Time for densities: 0.003 Using LibInt in JK Direct Time for K (Direct): 2.395 Time for XC-Integration: 0.932 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.132168367816 Maximum Energy change : 0.001041967732 (vector 3) Maximum residual norm : 0.000034597983 ****Iteration 3**** Time for densities: 0.002 Using LibInt in JK Direct Time for K (Direct): 1.945 Time for XC-Integration: 0.526 Time for Sigma-Completion: 0.002 Size of expansion space: 15 Lowest Energy : 0.132129200670 Maximum Energy change : 0.000630086133 (vector 3) Maximum residual norm : 0.000015384879 Rebuilding the expansion space ****Iteration 4**** Time for densities: 0.003 Using LibInt in JK Direct Time for K (Direct): 2.397 Time for XC-Integration: 0.934 Time for Sigma-Completion: 0.004 Size of expansion space: 10 Lowest Energy : 0.132128805731 Maximum Energy change : 0.000041403800 (vector 3) Maximum residual norm : 0.000000328402 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... /home/xaverw/rechnungen/scratch/dvb_td.cis3 *** DAVIDSON DONE *** ------------------------------------ TD-DFT/TDA EXCITED STATES (TRIPLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.132129 au 3.595 eV 28998.9 cm**-1 31a -> 38a : 0.020235 (c= 0.14224844) 32a -> 37a : 0.069345 (c= 0.26333360) 33a -> 36a : 0.045603 (c= 0.21354957) 34a -> 35a : 0.856976 (c= 0.92573005) STATE 2: E= 0.167356 au 4.554 eV 36730.3 cm**-1 31a -> 37a : 0.069655 (c= 0.26392149) 32a -> 35a : 0.490565 (c= -0.70040366) 32a -> 38a : 0.057242 (c= 0.23925327) 34a -> 37a : 0.371647 (c= -0.60962887) STATE 3: E= 0.183248 au 4.986 eV 40218.3 cm**-1 31a -> 35a : 0.012182 (c= -0.11037146) 31a -> 36a : 0.013475 (c= -0.11608204) 33a -> 35a : 0.479834 (c= -0.69270037) 33a -> 36a : 0.092726 (c= -0.30450999) 33a -> 38a : 0.011896 (c= -0.10907073) 34a -> 36a : 0.366849 (c= -0.60568061) STATE 4: E= 0.186877 au 5.085 eV 41014.7 cm**-1 31a -> 35a : 0.064422 (c= -0.25381469) 32a -> 37a : 0.028325 (c= 0.16829954) 33a -> 35a : 0.054876 (c= 0.23425715) 33a -> 36a : 0.693592 (c= -0.83282177) 34a -> 35a : 0.019305 (c= 0.13894237) 34a -> 36a : 0.067797 (c= 0.26037925) 34a -> 38a : 0.040290 (c= -0.20072382) STATE 5: E= 0.203614 au 5.541 eV 44688.1 cm**-1 33a -> 35a : 0.446762 (c= 0.66840220) 34a -> 36a : 0.539811 (c= -0.73471839) ----------------------------- TD-DFT/TDA-EXCITATION SPECTRA ----------------------------- Center of mass = ( -0.0000, 0.0000, 0.0000) Calculating the Dipole integrals ... done Transforming integrals ... done Calculating the Linear Momentum integrals ... done Transforming integrals ... done Calculating angular momentum integrals ... done Transforming integrals ... done ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc T2 TX TY TZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 45488.9 219.8 0.002427413 0.01757 0.11435 -0.06702 0.00000 2 48696.9 205.4 0.943346391 6.37743 2.46551 -0.54651 0.00027 3 53400.8 187.3 0.000000000 0.00000 0.00000 -0.00000 0.00000 4 60941.7 164.1 0.000000000 0.00000 0.00000 -0.00000 0.00000 5 63187.6 158.3 0.000580852 0.00303 0.00009 -0.00016 0.05501 6 28998.9 344.8 spin forbidden (mult=3) 7 36730.3 272.3 spin forbidden (mult=3) 8 40218.3 248.6 spin forbidden (mult=3) 9 41014.7 243.8 spin forbidden (mult=3) 10 44688.1 223.8 spin forbidden (mult=3) ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc P2 PX PY PZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 45488.9 219.8 0.000231718 0.00007 -0.00782 0.00329 -0.00000 2 48696.9 205.4 0.092918800 0.03093 -0.17430 0.02331 -0.00009 3 53400.8 187.3 0.000000000 0.00000 -0.00000 0.00000 -0.00000 4 60941.7 164.1 0.000000000 0.00000 0.00000 0.00000 -0.00000 5 63187.6 158.3 0.000848516 0.00037 -0.00004 0.00002 -0.01914 6 28998.9 344.8 spin forbidden (mult=3) 7 36730.3 272.3 spin forbidden (mult=3) 8 40218.3 248.6 spin forbidden (mult=3) 9 41014.7 243.8 spin forbidden (mult=3) 10 44688.1 223.8 spin forbidden (mult=3) ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R MX MY MZ (cm-1) (nm) (1e40*sgs) (au) (au) (au) ------------------------------------------------------------------- 1 45488.9 219.8 -0.00000 -0.00000 0.00000 -0.00000 2 48696.9 205.4 -0.00000 -0.00000 0.00000 0.00000 3 53400.8 187.3 0.00000 0.00000 0.00000 0.01118 4 60941.7 164.1 0.00000 0.00000 -0.00000 0.12301 5 63187.6 158.3 0.00000 0.00000 0.00000 0.00000 6 28998.9 344.8 spin forbidden 7 36730.3 272.3 spin forbidden 8 40218.3 248.6 spin forbidden 9 41014.7 243.8 spin forbidden 10 44688.1 223.8 spin forbidden Total run time: 40.523 sec *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** ----------------------- CIS/TD-DFT TOTAL ENERGY ----------------------- E(SCF) = -382.042651624 Eh DE(CIS) = 0.207262818 Eh (Root 1) ----------------------------- --------- E(tot) = -381.835388806 Eh ------------------------- ---------------- FINAL SINGLE POINT ENERGY -381.835388806 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/xaverw/rechnungen/scratch/dvb_td.gbw Electron density file ... /home/xaverw/rechnungen/scratch/dvb_td.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 62.753 sec (= 1.046 min) GTO integral calculation ... 0.480 sec (= 0.008 min) 0.8 % SCF iterations ... 21.471 sec (= 0.358 min) 34.2 % CIS module ... 40.802 sec (= 0.680 min) 65.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 318 msec cclib-1.1/data/ORCA/basicORCA2.8/dvb_ir.out0000664000175000017500000031751212106006170017760 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - (SVN: $Rev: 2360$) ($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients are needed - forcing at least TightSCF INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /home/xaverw/rechnungen/scratch/dvb_ir.inp | 1> # Frequency single point restricted B3LYP/sto-3g calc | 2> ! RKS STO-3G B3LYP UseSym NumFreq | 3> * xyz 0 1 | 4> C 0.27867948 -1.36683162 0.00000000 | 5> C 1.32303041 -0.44173575 0.00000000 | 6> C 1.04434506 0.92484978 0.00000000 | 7> C -0.27867948 1.36683162 0.00000000 | 8> C -1.32303041 0.44173575 0.00000000 | 9> C -1.04434506 -0.92484978 0.00000000 | 10> H 2.36595443 -0.79037726 0.00000000 | 11> H 1.86746094 1.65407997 0.00000000 | 12> H -2.36595443 0.79037726 0.00000000 | 13> H -1.86746094 -1.65407997 0.00000000 | 14> C -0.58659169 2.87589931 0.00000000 | 15> C 0.36350188 3.80076420 0.00000000 | 16> H -1.65647768 3.12394312 0.00000000 | 17> H 0.14429560 4.87693235 0.00000000 | 18> H 1.43338788 3.55272039 0.00000000 | 19> C 0.58659169 -2.87589931 0.00000000 | 20> C -0.36350188 -3.80076420 0.00000000 | 21> H 1.65647768 -3.12394312 0.00000000 | 22> H -0.14429560 -4.87693235 0.00000000 | 23> H -1.43338788 -3.55272039 0.00000000 | 24> * | 25> | 26> | 27> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------ SYMMETRY HANDLING SETUP ------------------------------------------------------------------------------ ------------------ SYMMETRY DETECTION ------------------ Preparing Data ... done Detection Threshold: SymThresh ... 1.0000e-04 Point Group will now be determined: Moving molecule to center of mass ... done POINT GROUP ... C2h The coordinates will now be cleaned: Moving to standard coord frame ... done (Changed main axis to z and atom 0 to xz plane) Structure cleanup requested ... yes Selected point group ... C2h Cleaning Tolerance SymThresh ... 1.0000e-04 Some missing point group data is constructed: Constructing symmetry operations ... done Creating atom transfer table ... done Creating asymmetric unit ... done Cleaning coordinates ... done ----------------------------------------------- SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) ----------------------------------------------- 0 C 2.63607715 0.00000000 0.00000000 1 C 1.31740777 2.28299936 0.00000000 2 C -1.31821593 2.28289559 0.00000000 3 C -2.63607715 -0.00000000 0.00000000 4 C -1.31740777 -2.28299936 0.00000000 5 C 1.31821593 -2.28289559 0.00000000 6 H 2.35669238 4.08249013 0.00000000 7 H -2.35773573 4.08230509 0.00000000 8 H -2.35669238 -4.08249013 0.00000000 9 H 2.35773573 -4.08230509 0.00000000 10 C -5.54655919 -0.00043072 0.00000000 11 C -6.90038530 2.10795152 0.00000000 12 H -6.40975269 -1.88782318 0.00000000 13 H -8.97580815 2.10834154 0.00000000 14 H -6.03719180 3.99534399 0.00000000 15 C 5.54655919 0.00043072 0.00000000 16 C 6.90038530 -2.10795152 0.00000000 17 H 6.40975269 1.88782318 0.00000000 18 H 8.97580815 -2.10834154 0.00000000 19 H 6.03719180 -3.99534399 0.00000000 ------------------ SYMMETRY REDUCTION ------------------ ORCA supports only abelian point groups. It is now checked, if the determined point group is supported: Point Group ( C2h ) is ... supported (Re)building abelian point group: Creating Character Table ... done Making direct product table ... done ---------------------- ASYMMETRIC UNIT IN C2h ---------------------- # AT MASS COORDS (A.U.) BAS 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 ---------------------- SYMMETRY ADOPTED BASIS ---------------------- The coefficients for the symmetry adopted linear combinations (SALCS) of basis functions will now be computed: Number of basis functions ... 60 Preparing memory ... done Constructing Gamma(red) ... done Reducing Gamma(red) ... done Constructing SALCs ... done Checking SALC integrity ... nothing suspicious Normalizing SALCs ... done Storing the symmetry object: Symmetry file ... /home/xaverw/rechnungen/scratch/dvb_ir.sym.tmp Writing symmetry information ... done **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.394952 0.000000 0.000000 C 0.697142 1.208111 0.000000 C -0.697570 1.208056 0.000000 C -1.394952 -0.000000 0.000000 C -0.697142 -1.208111 0.000000 C 0.697570 -1.208056 0.000000 H 1.247108 2.160361 0.000000 H -1.247660 2.160263 0.000000 H -1.247108 -2.160361 0.000000 H 1.247660 -2.160263 0.000000 C -2.935113 -0.000228 0.000000 C -3.651527 1.115480 0.000000 H -3.391895 -0.998993 0.000000 H -4.749793 1.115686 0.000000 H -3.194744 2.114245 0.000000 C 2.935113 0.000228 0.000000 C 3.651527 -1.115480 0.000000 H 3.391895 0.998993 0.000000 H 4.749793 -1.115686 0.000000 H 3.194744 -2.114245 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.636077 0.000000 0.000000 1 C 6.0000 0 12.011 1.317408 2.282999 0.000000 2 C 6.0000 0 12.011 -1.318216 2.282896 0.000000 3 C 6.0000 0 12.011 -2.636077 -0.000000 0.000000 4 C 6.0000 0 12.011 -1.317408 -2.282999 0.000000 5 C 6.0000 0 12.011 1.318216 -2.282896 0.000000 6 H 1.0000 0 1.008 2.356692 4.082490 0.000000 7 H 1.0000 0 1.008 -2.357736 4.082305 0.000000 8 H 1.0000 0 1.008 -2.356692 -4.082490 0.000000 9 H 1.0000 0 1.008 2.357736 -4.082305 0.000000 10 C 6.0000 0 12.011 -5.546559 -0.000431 0.000000 11 C 6.0000 0 12.011 -6.900385 2.107952 0.000000 12 H 1.0000 0 1.008 -6.409753 -1.887823 0.000000 13 H 1.0000 0 1.008 -8.975808 2.108342 0.000000 14 H 1.0000 0 1.008 -6.037192 3.995344 0.000000 15 C 6.0000 0 12.011 5.546559 0.000431 0.000000 16 C 6.0000 0 12.011 6.900385 -2.107952 0.000000 17 H 1.0000 0 1.008 6.409753 1.887823 0.000000 18 H 1.0000 0 1.008 8.975808 -2.108342 0.000000 19 H 1.0000 0 1.008 6.037192 -3.995344 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.395160 0.000 0.000 C 2 1 0 1.394712 120.009 0.000 C 3 2 1 1.394899 119.999 0.000 C 4 3 2 1.395160 119.992 0.000 C 5 4 3 1.394712 120.009 0.000 H 2 1 3 1.099655 119.981 180.000 H 3 2 1 1.099680 120.013 180.000 H 5 4 3 1.099655 119.981 180.000 H 6 5 4 1.099680 120.013 180.000 C 4 3 2 1.540161 120.005 180.000 C 11 4 3 1.325916 122.697 0.000 H 11 4 3 1.098263 114.585 180.000 H 12 11 4 1.098266 122.716 180.000 H 12 11 4 1.098263 122.718 0.000 C 1 2 3 1.540161 120.002 180.000 C 16 1 2 1.325916 122.697 180.000 H 16 1 2 1.098263 114.585 0.000 H 17 16 1 1.098266 122.716 180.000 H 17 16 1 1.098263 122.718 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.636470 0.000 0.000 C 2 1 0 2.635624 120.009 0.000 C 3 2 1 2.635976 119.999 0.000 C 4 3 2 2.636470 119.992 0.000 C 5 4 3 2.635624 120.009 0.000 H 2 1 3 2.078047 119.981 180.000 H 3 2 1 2.078094 120.013 180.000 H 5 4 3 2.078047 119.981 180.000 H 6 5 4 2.078094 120.013 180.000 C 4 3 2 2.910482 120.005 180.000 C 11 4 3 2.505618 122.697 0.000 H 11 4 3 2.075416 114.585 180.000 H 12 11 4 2.075423 122.716 180.000 H 12 11 4 2.075416 122.718 0.000 C 1 2 3 2.910482 120.002 180.000 C 16 1 2 2.505618 122.697 180.000 H 16 1 2 2.075416 114.585 0.000 H 17 16 1 2.075423 122.716 180.000 H 17 16 1 2.075416 122.718 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.001 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /home/xaverw/rechnungen/scratch/dvb_ir Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 450.0061360697 Eh Symmetry handling UseSym .... ON Point group .... C2h Used point group .... C2h Number of irreps .... 4 Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) Irrep Au has 5 symmetry adapted basis functions (ofs= 30) Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.714e-01 Time for diagonalization ... 0.002 sec Time for construction of square roots ... 0.001 sec Producing symmetrization matrix ... done ( 0.001 sec) Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 22502 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 22502 Total number of batches ... 362 Average number of points per batch ... 62 Average number of grid points per atom ... 1125 Average number of shells per batch ... 27.33 (68.31%) Average number of basis functions per batch ... 44.65 (74.42%) Average number of large shells per batch ... 20.85 (76.29%) Average number of large basis fcns per batch ... 34.99 (78.36%) Maximum spatial batch extension ... 18.95, 20.84, 44.34 au Average spatial batch extension ... 3.22, 3.90, 5.33 au Time for grid setup = 0.593 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.993220687 EX = -54.296898558 EC = -2.299010595 EX+EC = -56.595909153 done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done The symmetry of the initial guess is 1-Ag Irrep occupations for operator 0 Ag - 15 Bg - 3 Au - 2 Bu - 15 ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9867779369 0.000000000000 0.05707535 0.00425410 0.0807540 0.7000 1 -382.0079987003 -0.021220763376 0.02895905 0.00220039 0.0411442 0.7000 ***Turning on DIIS*** 2 -382.0194217187 -0.011423018362 0.05111277 0.00390576 0.0218495 0.0000 3 -382.0403768845 -0.020955165816 0.01981855 0.00147946 0.0118423 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -382.04168350 -0.0013066126 0.000446 0.000446 0.002708 0.000152 *** Restarting incremental Fock matrix formation *** 5 -382.04168455 -0.0000010551 0.000584 0.001782 0.004923 0.000211 6 -382.04167321 0.0000113454 0.001090 0.001229 0.003399 0.000136 7 -382.04169026 -0.0000170572 0.000075 0.000168 0.000432 0.000025 8 -382.04169019 0.0000000752 0.000098 0.000099 0.000254 0.000014 9 -382.04169037 -0.0000001848 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 86996 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 86996 Total number of batches ... 1370 Average number of points per batch ... 63 Average number of grid points per atom ... 4350 Average number of shells per batch ... 25.00 (62.50%) Average number of basis functions per batch ... 41.06 (68.44%) Average number of large shells per batch ... 18.54 (74.16%) Average number of large basis fcns per batch ... 31.26 (76.14%) Maximum spatial batch extension ... 17.61, 16.61, 24.37 au Average spatial batch extension ... 2.27, 2.45, 2.81 au Final grid set up in 2.5 sec Final integration ... done ( 1.2 sec) Change in XC energy ... -0.000961436 Integrated number of electrons ... 69.999494275 Previous integrated no of electrons ... 69.995549526 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04265181 Eh -10395.90907 eV Components: Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV Electronic Energy : -832.04878788 Eh -22641.19857 eV One Electron Energy: -1408.66296962 Eh -38331.66815 eV Two Electron Energy: 576.61418174 Eh 15690.46957 eV Virial components: Potential Energy : -758.06959457 Eh -20628.12238 eV Kinetic Energy : 376.02694276 Eh 10232.21331 eV Virial Ratio : 2.01599808 DFT components: N(Alpha) : 34.999747137516 electrons N(Beta) : 34.999747137516 electrons N(Total) : 69.999494275033 electrons E(X) : -43.840634511097 Eh E(C) : -2.721485837729 Eh E(XC) : -46.562120348826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6197e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8189e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3161e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9273e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1307e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_ir.gbw) **** **** DENSITY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_ir.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/home/xaverw/rechnungen/scratch/dvb_ir.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) Irrep 0 2.0000 -10.013929 -272.4929 1-Bu 1 2.0000 -10.013864 -272.4911 1-Ag 2 2.0000 -10.003509 -272.2093 2-Bu 3 2.0000 -10.003508 -272.2093 2-Ag 4 2.0000 -10.002743 -272.1885 3-Bu 5 2.0000 -10.002709 -272.1875 3-Ag 6 2.0000 -10.001653 -272.1588 4-Bu 7 2.0000 -10.001545 -272.1559 4-Ag 8 2.0000 -9.988108 -271.7902 5-Bu 9 2.0000 -9.988108 -271.7902 5-Ag 10 2.0000 -0.814351 -22.1596 6-Ag 11 2.0000 -0.751399 -20.4466 6-Bu 12 2.0000 -0.717011 -19.5109 7-Ag 13 2.0000 -0.700457 -19.0604 7-Bu 14 2.0000 -0.666543 -18.1375 8-Bu 15 2.0000 -0.581441 -15.8218 8-Ag 16 2.0000 -0.556947 -15.1553 9-Ag 17 2.0000 -0.528214 -14.3734 9-Bu 18 2.0000 -0.508444 -13.8355 10-Ag 19 2.0000 -0.458267 -12.4701 11-Ag 20 2.0000 -0.434947 -11.8355 10-Bu 21 2.0000 -0.406756 -11.0684 11-Bu 22 2.0000 -0.395916 -10.7734 12-Bu 23 2.0000 -0.393538 -10.7087 12-Ag 24 2.0000 -0.371849 -10.1185 13-Bu 25 2.0000 -0.354149 -9.6369 14-Bu 26 2.0000 -0.345325 -9.3968 13-Ag 27 2.0000 -0.326474 -8.8838 1-Au 28 2.0000 -0.301609 -8.2072 15-Bu 29 2.0000 -0.291777 -7.9397 14-Ag 30 2.0000 -0.277235 -7.5440 15-Ag 31 2.0000 -0.259435 -7.0596 1-Bg 32 2.0000 -0.212259 -5.7759 2-Au 33 2.0000 -0.193833 -5.2745 2-Bg 34 2.0000 -0.156338 -4.2542 3-Bg 35 0.0000 0.053305 1.4505 3-Au 36 0.0000 0.094484 2.5710 4-Au 37 0.0000 0.120226 3.2715 4-Bg 38 0.0000 0.185211 5.0398 5-Au 39 0.0000 0.284067 7.7299 5-Bg 40 0.0000 0.322871 8.7858 16-Ag 41 0.0000 0.333167 9.0659 16-Bu 42 0.0000 0.369077 10.0431 17-Bu 43 0.0000 0.373836 10.1726 17-Ag 44 0.0000 0.416574 11.3356 18-Bu 45 0.0000 0.419668 11.4197 18-Ag 46 0.0000 0.425195 11.5701 19-Bu 47 0.0000 0.449417 12.2293 19-Ag 48 0.0000 0.472525 12.8581 20-Bu 49 0.0000 0.499618 13.5953 20-Ag 50 0.0000 0.542506 14.7624 21-Ag 51 0.0000 0.574234 15.6257 21-Bu 52 0.0000 0.590423 16.0662 22-Ag 53 0.0000 0.613831 16.7032 22-Bu 54 0.0000 0.630203 17.1487 23-Bu 55 0.0000 0.649435 17.6720 23-Ag 56 0.0000 0.696504 18.9528 24-Ag 57 0.0000 0.746746 20.3200 24-Bu 58 0.0000 0.809951 22.0399 25-Ag 59 0.0000 0.819742 22.3063 25-Bu ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004093 1 C : -0.078868 2 C : -0.077027 3 C : -0.004093 4 C : -0.078868 5 C : -0.077027 6 H : 0.078371 7 H : 0.079538 8 H : 0.078371 9 H : 0.079538 10 C : -0.075220 11 C : -0.155828 12 H : 0.078596 13 H : 0.078019 14 H : 0.076511 15 C : -0.075220 16 C : -0.155828 17 H : 0.078596 18 H : 0.078019 19 H : 0.076511 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 1 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 2 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 3 C s : 3.130946 s : 3.130946 pz : 0.993078 p : 2.873147 px : 0.929033 py : 0.951036 4 C s : 3.140698 s : 3.140698 pz : 1.003562 p : 2.938170 px : 0.961312 py : 0.973297 5 C s : 3.139269 s : 3.139269 pz : 1.000806 p : 2.937757 px : 0.959617 py : 0.977334 6 H s : 0.921629 s : 0.921629 7 H s : 0.920462 s : 0.920462 8 H s : 0.921629 s : 0.921629 9 H s : 0.920462 s : 0.920462 10 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 11 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 12 H s : 0.921404 s : 0.921404 13 H s : 0.921981 s : 0.921981 14 H s : 0.923489 s : 0.923489 15 C s : 3.158274 s : 3.158274 pz : 0.994687 p : 2.916946 px : 0.933858 py : 0.988402 16 C s : 3.162310 s : 3.162310 pz : 1.007867 p : 2.993518 px : 0.997280 py : 0.988371 17 H s : 0.921404 s : 0.921404 18 H s : 0.921981 s : 0.921981 19 H s : 0.923489 s : 0.923489 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003230 1 C : -0.045754 2 C : -0.045196 3 C : 0.003230 4 C : -0.045754 5 C : -0.045196 6 H : 0.042776 7 H : 0.045001 8 H : 0.042776 9 H : 0.045001 10 C : -0.037565 11 C : -0.093714 12 H : 0.042726 13 H : 0.044208 14 H : 0.044287 15 C : -0.037565 16 C : -0.093714 17 H : 0.042726 18 H : 0.044208 19 H : 0.044287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 1 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 2 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 3 C s : 3.026823 s : 3.026823 pz : 0.992303 p : 2.969947 px : 0.972724 py : 1.004920 4 C s : 3.020726 s : 3.020726 pz : 1.003789 p : 3.025028 px : 1.010549 py : 1.010690 5 C s : 3.020091 s : 3.020091 pz : 1.001169 p : 3.025105 px : 1.009097 py : 1.014839 6 H s : 0.957224 s : 0.957224 7 H s : 0.954999 s : 0.954999 8 H s : 0.957224 s : 0.957224 9 H s : 0.954999 s : 0.954999 10 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 11 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 12 H s : 0.957274 s : 0.957274 13 H s : 0.955792 s : 0.955792 14 H s : 0.955713 s : 0.955713 15 C s : 3.038063 s : 3.038063 pz : 0.994222 p : 2.999502 px : 0.978266 py : 1.027014 16 C s : 3.027380 s : 3.027380 pz : 1.008517 p : 3.066333 px : 1.026912 py : 1.030905 17 H s : 0.957274 s : 0.957274 18 H s : 0.955792 s : 0.955792 19 H s : 0.955713 s : 0.955713 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 1 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 2 C 6.0770 6.0000 -0.0770 3.9732 3.9732 0.0000 3 C 6.0041 6.0000 -0.0041 3.9751 3.9751 -0.0000 4 C 6.0789 6.0000 -0.0789 3.9728 3.9728 -0.0000 5 C 6.0770 6.0000 -0.0770 3.9732 3.9732 -0.0000 6 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 7 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 8 H 0.9216 1.0000 0.0784 0.9939 0.9939 -0.0000 9 H 0.9205 1.0000 0.0795 0.9937 0.9937 0.0000 10 C 6.0752 6.0000 -0.0752 3.9661 3.9661 0.0000 11 C 6.1558 6.0000 -0.1558 3.9670 3.9670 0.0000 12 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 13 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 14 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 15 C 6.0752 6.0000 -0.0752 3.9661 3.9661 -0.0000 16 C 6.1558 6.0000 -0.1558 3.9670 3.9670 -0.0000 17 H 0.9214 1.0000 0.0786 0.9938 0.9938 -0.0000 18 H 0.9220 1.0000 0.0780 0.9939 0.9939 -0.0000 19 H 0.9235 1.0000 0.0765 0.9941 0.9941 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3850 B( 0-C , 5-C ) : 1.3879 B( 0-C , 15-C ) : 1.0300 B( 1-C , 2-C ) : 1.4504 B( 1-C , 4-C ) : 0.1048 B( 1-C , 6-H ) : 0.9612 B( 2-C , 3-C ) : 1.3879 B( 2-C , 5-C ) : 0.1094 B( 2-C , 7-H ) : 0.9557 B( 3-C , 4-C ) : 1.3850 B( 3-C , 10-C ) : 1.0300 B( 4-C , 5-C ) : 1.4504 B( 4-C , 8-H ) : 0.9612 B( 5-C , 9-H ) : 0.9557 B( 10-C , 11-C ) : 1.9333 B( 10-C , 12-H ) : 0.9595 B( 11-C , 13-H ) : 0.9679 B( 11-C , 14-H ) : 0.9617 B( 15-C , 16-C ) : 1.9333 B( 15-C , 17-H ) : 0.9595 B( 16-C , 18-H ) : 0.9679 B( 16-C , 19-H ) : 0.9617 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 23 sec Total time .... 23.806 sec Sum of individual times .... 26.038 sec (109.4%) Fock matrix formation .... 21.206 sec ( 89.1%) Coulomb formation .... 16.293 sec ( 76.8% of F) XC integration .... 4.907 sec ( 23.1% of F) Basis function eval. .... 2.160 sec ( 44.0% of XC) Density eval. .... 0.978 sec ( 19.9% of XC) XC-Functional eval. .... 0.889 sec ( 18.1% of XC) XC-Potential eval. .... 0.707 sec ( 14.4% of XC) Diagonalization .... 0.009 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.0%) Initial guess .... 1.660 sec ( 7.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.003 sec ( 0.0%) SOSCF solution .... 0.012 sec ( 0.0%) Grid generation .... 3.141 sec ( 13.2%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -382.042651810 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /home/xaverw/rechnungen/scratch/dvb_ir.gbw Electron density file ... /home/xaverw/rechnungen/scratch/dvb_ir.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 0.00000 0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 20 Central differences ... used Number of displacements ... 120 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >/home/xaverw/rechnungen/scratch/dvb_ir.lastscf Integral program output ... >/home/xaverw/rechnungen/scratch/dvb_ir.lastint Gradient program output ... >/home/xaverw/rechnungen/scratch/dvb_ir.lastgrad Dipole moment program output ... >/home/xaverw/rechnungen/scratch/dvb_ir.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! FATAL ERROR ENCOUNTERED !!! !!! ----------------------- !!! !!! I/O OPERATION FAILED !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! An error has occured in the SCF module CALLING COMMAND: /opt/orca/orca_scf /home/xaverw/rechnungen/scratch/dvb_ir.gbw b>/home/xaverw/rechnungen/scratch/dvb_ir.lastscf RETURN CODE : 16384 Check for SCF-logfiles ORCA_NUMFREQ: ORCA finished with an error in the energy calculation ORCA_NUMFREQ: Please check /home/xaverw/rechnungen/scratch/dvb_ir.lastscf.dpl7 for details Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file Error (ORCA_NUMFREQ): Failed to read the Input file ############################################################################ WARNING: It seems that the Hessian Matrix ISN'T COMPLETE! Please check your results VERY carefully! For possible error information check files /home/xaverw/rechnungen/scratch/dvb_ir.last*.dpl* If necessary - restart the job with local HessianFiles. Modify your input options to ensure convergence and/or avoid other sources of problems ############################################################################ ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -862.04 cm**-1 ***imaginary mode*** 7: -545.35 cm**-1 ***imaginary mode*** 8: -324.49 cm**-1 ***imaginary mode*** 9: -243.90 cm**-1 ***imaginary mode*** 10: -229.21 cm**-1 ***imaginary mode*** 11: -192.01 cm**-1 ***imaginary mode*** 12: -175.91 cm**-1 ***imaginary mode*** 13: -0.00 cm**-1 14: -0.00 cm**-1 15: -0.00 cm**-1 16: -0.00 cm**-1 17: -0.00 cm**-1 18: -0.00 cm**-1 19: -0.00 cm**-1 20: -0.00 cm**-1 21: -0.00 cm**-1 22: -0.00 cm**-1 23: -0.00 cm**-1 24: -0.00 cm**-1 25: -0.00 cm**-1 26: -0.00 cm**-1 27: -0.00 cm**-1 28: -0.00 cm**-1 29: -0.00 cm**-1 30: -0.00 cm**-1 31: -0.00 cm**-1 32: -0.00 cm**-1 33: -0.00 cm**-1 34: 0.00 cm**-1 35: 0.00 cm**-1 36: 0.00 cm**-1 37: 0.00 cm**-1 38: 0.00 cm**-1 39: 0.00 cm**-1 40: 0.00 cm**-1 41: 0.00 cm**-1 42: 0.00 cm**-1 43: 0.00 cm**-1 44: 0.00 cm**-1 45: 0.00 cm**-1 46: 0.00 cm**-1 47: 0.00 cm**-1 48: 0.00 cm**-1 49: 0.00 cm**-1 50: 0.00 cm**-1 51: 0.00 cm**-1 52: 0.00 cm**-1 53: 789.10 cm**-1 54: 834.31 cm**-1 55: 1233.88 cm**-1 56: 1255.48 cm**-1 57: 1278.47 cm**-1 58: 1687.55 cm**-1 59: 1711.79 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 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0.006377 -0.081387 -0.100402 0.028768 0.233316 -0.000000 44 0.180660 -0.055563 -0.285154 0.006066 -0.004377 0.122107 45 -0.003127 0.047017 -0.010772 0.023063 0.049655 0.000000 46 -0.023847 0.002505 0.050527 -0.034358 0.026357 -0.000000 47 0.039802 -0.032652 -0.000922 -0.015166 -0.026905 0.196657 48 0.005589 -0.040802 0.010358 -0.002148 -0.030430 0.000000 49 0.029270 -0.008963 -0.000702 0.101332 -0.019261 -0.000000 50 0.006584 0.025166 -0.012095 0.032253 0.058658 0.064011 51 -0.354039 -0.193800 -0.021979 0.142362 0.175914 -0.000000 52 -0.587745 -0.001544 -0.065276 -0.558193 -0.054600 0.000000 53 -0.416363 0.090948 -0.109799 0.243180 -0.019228 0.182642 54 0.188109 -0.025088 -0.020949 0.108378 0.081824 -0.000000 55 -0.169743 0.104045 -0.135670 -0.190150 0.104001 0.000000 56 0.155753 0.217660 0.253708 -0.270961 -0.115477 0.092350 57 -0.118654 0.067896 -0.180258 0.211025 -0.004905 -0.000000 58 0.307977 -0.040758 0.112420 -0.350001 0.239063 0.000000 59 -0.148005 -0.021208 0.041945 -0.293105 -0.368723 -0.015374 54 55 56 57 58 59 0 0.238693 0.000000 -0.426417 0.332765 0.184207 -0.019592 1 -0.164172 0.000000 -0.425067 -0.127736 -0.478114 -0.198459 2 -0.000000 0.670719 0.000000 -0.000000 -0.000000 -0.000000 3 0.256918 -0.000000 -0.006371 -0.179662 -0.417307 0.356839 4 -0.154467 0.000000 -0.209249 -0.132102 0.491604 0.316020 5 -0.000000 -0.538973 -0.000000 0.000000 0.000000 -0.000000 6 0.139899 -0.000000 -0.028527 -0.320676 0.317192 -0.356988 7 0.055038 0.000000 0.031448 0.037433 -0.032937 -0.026952 8 0.000000 0.128193 0.000000 -0.000000 -0.000000 0.000000 9 -0.110837 0.000000 0.055683 0.052690 -0.036905 0.014818 10 -0.024098 0.000000 0.057552 0.061012 0.012292 0.011237 11 0.000000 -0.005295 -0.000000 -0.000000 0.000000 0.000000 12 -0.057974 0.000000 0.059292 0.006917 0.024116 -0.017685 13 0.010810 -0.000000 0.052326 0.014307 -0.030444 -0.024418 14 -0.000000 -0.056249 -0.000000 -0.000000 0.000000 0.000000 15 -0.067057 -0.000000 0.129241 -0.005457 -0.015707 0.032082 16 0.076513 -0.000000 0.197606 0.022125 0.046642 0.010940 17 0.000000 -0.150448 -0.000000 0.000000 0.000000 -0.000000 18 -0.379324 -0.000000 0.179166 0.415827 -0.039907 -0.394052 19 0.271954 -0.000000 0.636418 0.520273 -0.383723 -0.586356 20 0.000000 0.410611 0.000000 -0.000000 -0.000000 0.000000 21 -0.602121 0.000000 -0.001422 0.356316 -0.180807 0.226822 22 0.292371 -0.000000 0.043031 -0.347080 0.163008 -0.187107 23 0.000000 0.073991 0.000000 -0.000000 -0.000000 0.000000 24 -0.029763 0.000000 0.059589 -0.016568 0.044462 0.057851 25 0.043186 0.000000 -0.070723 0.021741 0.028453 0.089864 26 -0.000000 -0.097388 -0.000000 -0.000000 0.000000 -0.000000 27 0.105249 0.000000 0.034649 0.050724 0.003148 -0.035634 28 0.119234 0.000000 0.102175 0.089241 -0.016712 0.053266 29 -0.000000 -0.078128 -0.000000 -0.000000 0.000000 0.000000 30 -0.048669 0.000000 0.027541 0.025362 -0.010713 0.004935 31 -0.013188 0.000000 0.024393 0.038628 -0.006142 -0.010290 32 -0.000000 -0.010453 -0.000000 -0.000000 0.000000 0.000000 33 -0.058207 0.000000 0.024167 0.026020 -0.005498 0.001322 34 -0.016067 0.000000 0.024944 0.031642 -0.010583 -0.009248 35 0.000000 0.034598 0.000000 -0.000000 -0.000000 0.000000 36 -0.091644 0.000000 -0.006500 0.014608 -0.027538 -0.009677 37 -0.065615 -0.000000 0.064814 0.004873 -0.011844 -0.013543 38 -0.000000 -0.053442 -0.000000 -0.000000 0.000000 -0.000000 39 -0.062247 0.000000 0.022967 0.026087 -0.006481 0.000145 40 -0.040894 0.000000 0.010443 0.033820 -0.016063 -0.013297 41 0.000000 0.031969 0.000000 -0.000000 -0.000000 -0.000000 42 -0.086577 -0.000000 0.014471 0.025663 -0.017900 0.000075 43 0.005019 0.000000 0.020762 0.036903 -0.003529 -0.009686 44 0.000000 0.077740 0.000000 -0.000000 -0.000000 0.000000 45 -0.131237 0.000000 0.083152 -0.023055 -0.010154 -0.002013 46 0.092110 -0.000000 0.101299 0.011650 0.020574 0.001178 47 0.000000 -0.058117 -0.000000 0.000000 0.000000 0.000000 48 -0.055800 0.000000 0.040274 0.009052 -0.011958 -0.001437 49 0.069934 -0.000000 0.058668 0.012321 0.006234 -0.011464 50 0.000000 -0.039512 -0.000000 -0.000000 -0.000000 -0.000000 51 -0.048298 0.000000 0.121879 0.005022 0.024917 0.011671 52 0.025500 -0.000000 0.071328 -0.004805 -0.003555 -0.009758 53 -0.000000 0.058888 0.000000 -0.000000 -0.000000 -0.000000 54 -0.041708 0.000000 0.029381 0.021066 -0.006001 -0.000640 55 0.084312 -0.000000 0.082775 0.003717 0.010096 -0.007647 56 0.000000 -0.038826 0.000000 0.000000 0.000000 0.000000 57 -0.023392 -0.000000 0.045877 0.007378 0.000315 -0.002900 58 0.070282 0.000000 0.064682 0.007382 0.005962 -0.013322 59 -0.000000 -0.081110 0.000000 0.000000 -0.000000 -0.000000 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 53: 789.10 0.339432 ( 0.000000 -0.000000 0.582608) 54: 834.31 1.102889 ( -0.931172 0.485600 0.000000) 55: 1233.88 0.351776 ( 0.000000 -0.000000 0.593107) 56: 1255.48 0.421363 ( 0.086604 0.643321 0.000000) 57: 1278.47 1.683708 ( 1.247549 0.356832 -0.000000) 58: 1687.55 0.570496 ( 0.199372 -0.728524 -0.000000) 59: 1711.79 0.744455 ( -0.079860 -0.859114 0.000000) The first frequency considered to be a vibration is 53 The total number of vibrations considered is 7 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -382.04265181 Eh Zero point energy ... 0.02002643 Eh 12.57 kcal/mol Thermal vibrational correction ... 0.00019518 Eh 0.12 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -382.01959765 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00302773 Eh 1.90 kcal/mol Non-thermal (ZPE) correction 0.02002643 Eh 12.57 kcal/mol ----------------------------------------------------------------------- Total correction 0.02305416 Eh 14.47 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltmann's constant Total free energy ... -382.01959765 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -382.01865344 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00024053 Eh 0.15 kcal/mol Rotational entropy ... 0.01296357 Eh 8.13 kcal/mol Translational entropy ... 0.01924489 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03244899 Eh 20.36 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet croorectly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 614508.3865973 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 614508.3866 T*S(rot)= 8.79 kcal/mol T*S(tot)= 21.01 kcal/mol sn= 2 qrot/sn= 307254.1933 T*S(rot)= 8.37 kcal/mol T*S(tot)= 20.60 kcal/mol sn= 3 qrot/sn= 204836.1289 T*S(rot)= 8.13 kcal/mol T*S(tot)= 20.36 kcal/mol sn= 4 qrot/sn= 153627.0966 T*S(rot)= 7.96 kcal/mol T*S(tot)= 20.19 kcal/mol sn= 5 qrot/sn= 122901.6773 T*S(rot)= 7.83 kcal/mol T*S(tot)= 20.06 kcal/mol sn= 6 qrot/sn= 102418.0644 T*S(rot)= 7.72 kcal/mol T*S(tot)= 19.95 kcal/mol sn= 7 qrot/sn= 87786.9124 T*S(rot)= 7.63 kcal/mol T*S(tot)= 19.86 kcal/mol sn= 8 qrot/sn= 76813.5483 T*S(rot)= 7.55 kcal/mol T*S(tot)= 19.78 kcal/mol sn= 9 qrot/sn= 68278.7096 T*S(rot)= 7.48 kcal/mol T*S(tot)= 19.71 kcal/mol sn=10 qrot/sn= 61450.8387 T*S(rot)= 7.42 kcal/mol T*S(tot)= 19.65 kcal/mol sn=11 qrot/sn= 55864.3988 T*S(rot)= 7.36 kcal/mol T*S(tot)= 19.59 kcal/mol sn=12 qrot/sn= 51209.0322 T*S(rot)= 7.31 kcal/mol T*S(tot)= 19.54 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -382.01865344 Eh Total entropy correction ... -0.03244899 Eh -20.36 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -382.05110244 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... -0.00845063 Eh -5.30 kcal/mol Total Time for Numerical Frequencies : 442.989 sec Time for Reference State : 22.714 sec Time for Displacements : 419.875 sec Timings for individual modules: Sum of individual times ... 0.000 sec (= 0.000 min) ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 7 minutes 49 seconds 501 msec cclib-1.1/data/ORCA/basicORCA2.8/dvb_ir.inp0000664000175000017500000000240112106006170017723 0ustar noelnoel00000000000000# Frequency single point restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym NumFreq * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.8/dvb_sp_un.inp0000664000175000017500000000247112106006170020444 0ustar noelnoel00000000000000# Single point unrestricted B3LYP/sto-3g calc ! UKS STO-3G B3LYP UseSym %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.8/dvb_td.inp0000664000175000017500000000252412106006170017726 0ustar noelnoel00000000000000# TDDFT restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym %tddft nroots 5 triplets true end %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.8/dvb_raman.inp0000664000175000017500000000243312106006170020414 0ustar noelnoel00000000000000# Raman frequency single point restricted B3LYP/sto-3g calc ! RKS STO-3G B3LYP UseSym NumFreq %elprop Polar 1 end * xyz 0 1 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 * cclib-1.1/data/ORCA/basicORCA2.6/0000775000175000017500000000000012106006317015752 5ustar noelnoel00000000000000cclib-1.1/data/ORCA/basicORCA2.6/dvb_gopt.inp0000664000175000017500000000200412106006166020264 0ustar noelnoel00000000000000#divinyl-benzene ! RKS B3LYP OPT %basis basis _3_21G end %output PrintLevel Normal Print[ P_MOs ] 1 end * xyz 0 1 C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 * cclib-1.1/data/ORCA/basicORCA2.6/dvb_sp.inp0000664000175000017500000000203012106006166017734 0ustar noelnoel00000000000000#divinyl-benzene ! RKS B3LYP %basis basis _3_21G end %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 * cclib-1.1/data/ORCA/basicORCA2.6/dvb_gopt.out0000664000175000017500000210300012106006166020305 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) Building standard basis: Your calculation utilizes the basis: 3-21G Cite in your paper: H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc. 102 939 (1980) Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc. 104, 2797 (1983). K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. E.D. Glendening and D. Feller, J. Phys. Chem. (to be published) Done building standard basis ================================================================================ INPUT FILE ================================================================================ NAME = dvb_gopt.inp | 1> #divinyl-benzene | 2> | 3> ! RKS B3LYP OPT | 4> | 5> %basis basis _3_21G | 6> end | 7> | 8> %output | 9> PrintLevel Normal | 10> Print[ P_MOs ] 1 | 11> end | 12> | 13> * xyz 0 1 | 14> C -1.275568 0.692949 0.000000 | 15> C -1.211011 -0.742036 0.000000 | 16> C 0.032360 -1.415271 0.000000 | 17> C 1.275568 -0.692949 0.000000 | 18> C 1.211011 0.742036 0.000000 | 19> H -2.143529 -1.330976 0.000000 | 20> H 0.053320 -2.519080 0.000000 | 21> H 2.143529 1.330976 0.000000 | 22> C 2.571440 -1.457016 0.000000 | 23> C 3.824633 -0.930233 0.000000 | 24> H 4.012223 0.154429 0.000000 | 25> H 2.455501 -2.556634 0.000000 | 26> H 4.714807 -1.577980 0.000000 | 27> C -2.571440 1.457016 0.000000 | 28> H -2.455501 2.556634 0.000000 | 29> C -3.824633 0.930233 0.000000 | 30> H -4.012223 -0.154429 0.000000 | 31> H -4.714807 1.577980 0.000000 | 32> C -0.032360 1.415271 0.000000 | 33> H -0.053320 2.519080 0.000000 | 34> * | 35> | 36> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Redundant Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates 8ZMaking redundant internal coordinates ... (new redundants).... done Evaluating the initial hessian ... done Evaluating the coordinates ... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 1.541e-02 The first mode is .... 26 The number of degrees of freedom .... 54 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Defintion Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4364 0.526755 2. B(C 2,C 1) 1.4139 0.572146 3. B(C 3,C 2) 1.4378 0.524092 4. B(C 4,C 3) 1.4364 0.526755 5. B(H 5,C 1) 1.1029 0.343377 6. B(H 6,C 2) 1.1040 0.342012 7. B(H 7,C 4) 1.1029 0.343377 8. B(C 8,C 3) 1.5044 0.410438 9. B(C 9,C 8) 1.3594 0.699042 10. B(H 10,C 9) 1.1008 0.346112 11. B(H 11,C 8) 1.1057 0.339876 12. B(H 12,C 9) 1.1009 0.345936 13. B(C 13,C 0) 1.5044 0.410438 14. B(H 14,C 13) 1.1057 0.339876 15. B(C 15,C 13) 1.3594 0.699042 16. B(H 16,C 15) 1.1008 0.346112 17. B(H 17,C 15) 1.1009 0.345936 18. B(C 18,C 4) 1.4139 0.572146 19. B(C 18,C 0) 1.4378 0.524092 20. B(H 19,C 18) 1.1040 0.342012 21. A(C 13,C 0,C 18) 119.3185 0.391577 22. A(C 1,C 0,C 13) 123.1002 0.391925 23. A(C 1,C 0,C 18) 117.5813 0.409157 24. A(C 2,C 1,H 5) 119.2914 0.345380 25. A(C 0,C 1,C 2) 121.0096 0.415577 26. A(C 0,C 1,H 5) 119.6989 0.340628 27. A(C 1,C 2,H 6) 119.5216 0.345149 28. A(C 3,C 2,H 6) 119.0694 0.340113 29. A(C 1,C 2,C 3) 121.4090 0.415203 30. A(C 2,C 3,C 4) 117.5813 0.409157 31. A(C 4,C 3,C 8) 123.1002 0.391925 32. A(C 2,C 3,C 8) 119.3185 0.391577 33. A(C 3,C 4,C 18) 121.0096 0.415577 34. A(H 7,C 4,C 18) 119.2914 0.345380 35. A(C 3,C 4,H 7) 119.6989 0.340628 36. A(C 9,C 8,H 11) 118.8184 0.356650 37. A(C 3,C 8,H 11) 114.5055 0.326261 38. A(C 3,C 8,C 9) 126.6761 0.411961 39. A(C 8,C 9,H 12) 121.1584 0.357723 40. A(C 8,C 9,H 10) 122.6117 0.357754 41. A(H 10,C 9,H 12) 116.2299 0.287229 42. A(H 14,C 13,C 15) 118.8184 0.356650 43. A(C 0,C 13,C 15) 126.6761 0.411961 44. A(C 0,C 13,H 14) 114.5055 0.326261 45. A(H 16,C 15,H 17) 116.2299 0.287229 46. A(C 13,C 15,H 17) 121.1584 0.357723 47. A(C 13,C 15,H 16) 122.6117 0.357754 48. A(C 4,C 18,H 19) 119.5216 0.345149 49. A(C 0,C 18,H 19) 119.0694 0.340113 50. A(C 0,C 18,C 4) 121.4090 0.415203 51. D(C 2,C 1,C 0,C 13) 180.0000 0.018934 52. D(H 5,C 1,C 0,C 13) 0.0000 0.018934 53. D(C 2,C 1,C 0,C 18) 0.0000 0.018934 54. D(C 3,C 2,C 1,H 5) 180.0000 0.022463 55. D(H 6,C 2,C 1,C 0) 180.0000 0.022463 56. D(C 3,C 2,C 1,C 0) 0.0000 0.022463 57. D(C 4,C 3,C 2,C 1) 0.0000 0.018738 58. D(C 8,C 3,C 2,C 1) 180.0000 0.018738 59. D(C 4,C 3,C 2,H 6) 180.0000 0.018738 60. D(C 18,C 4,C 3,C 2) 0.0000 0.018934 61. D(H 7,C 4,C 3,C 8) 0.0000 0.018934 62. D(H 7,C 4,C 3,C 2) 180.0000 0.018934 63. D(C 9,C 8,C 3,C 4) 0.0000 0.011552 64. D(C 9,C 8,C 3,C 2) 180.0000 0.011552 65. D(H 11,C 8,C 3,C 2) 0.0000 0.011552 66. D(H 12,C 9,C 8,C 3) 180.0000 0.034408 67. D(H 10,C 9,C 8,H 11) 180.0000 0.034408 68. D(H 10,C 9,C 8,C 3) 0.0000 0.034408 69. D(C 15,C 13,C 0,C 1) 0.0000 0.011552 70. D(H 14,C 13,C 0,C 18) 0.0000 0.011552 71. D(H 14,C 13,C 0,C 1) 180.0000 0.011552 72. D(H 17,C 15,C 13,C 0) 180.0000 0.034408 73. D(H 16,C 15,C 13,H 14) 180.0000 0.034408 74. D(H 16,C 15,C 13,C 0) 0.0000 0.034408 75. D(H 19,C 18,C 4,C 3) 180.0000 0.022463 76. D(C 0,C 18,C 4,H 7) 180.0000 0.022463 77. D(C 0,C 18,C 4,C 3) 0.0000 0.022463 78. D(H 19,C 18,C 0,C 1) 180.0000 0.018738 79. D(C 4,C 18,C 0,C 13) 180.0000 0.018738 80. D(C 4,C 18,C 0,C 1) 0.0000 0.018738 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 80 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.410521 1.309509 0.000000 1 C 6.0000 0 12.011 -2.288523 -1.402272 0.000000 2 C 6.0000 0 12.011 0.061153 -2.674526 0.000000 3 C 6.0000 0 12.011 2.410521 -1.309509 0.000000 4 C 6.0000 0 12.011 2.288523 1.402272 0.000000 5 H 1.0000 0 1.008 -4.050761 -2.515229 0.000000 6 H 1.0000 0 1.008 0.100762 -4.760463 0.000000 7 H 1.0000 0 1.008 4.050761 2.515229 0.000000 8 C 6.0000 0 12.011 4.859411 -2.753414 0.000000 9 C 6.0000 0 12.011 7.227648 -1.757920 0.000000 10 H 1.0000 0 1.008 7.582149 0.291834 0.000000 11 H 1.0000 0 1.008 4.640314 -4.831431 0.000000 12 H 1.0000 0 1.008 8.909866 -2.982008 0.000000 13 C 6.0000 0 12.011 -4.859411 2.753414 0.000000 14 H 1.0000 0 1.008 -4.640314 4.831431 0.000000 15 C 6.0000 0 12.011 -7.227648 1.757920 0.000000 16 H 1.0000 0 1.008 -7.582149 -0.291834 0.000000 17 H 1.0000 0 1.008 -8.909866 2.982008 0.000000 18 C 6.0000 0 12.011 -0.061153 2.674526 0.000000 19 H 1.0000 0 1.008 -0.100762 4.760463 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.436436 0.000 0.000 C 2 1 0 1.413937 121.010 0.000 C 3 2 1 1.437816 121.409 0.000 C 4 3 2 1.436436 117.581 0.000 H 2 1 3 1.102923 119.699 180.000 H 3 2 1 1.104008 119.522 180.000 H 5 4 3 1.102923 119.699 180.000 C 4 3 2 1.504355 119.319 180.000 C 9 4 3 1.359409 126.676 180.000 H 10 9 4 1.100764 122.612 0.000 H 9 4 3 1.105713 114.506 0.000 H 10 9 4 1.100902 121.158 180.000 C 1 2 3 1.504355 123.100 180.000 H 14 1 2 1.105713 114.506 180.000 C 14 1 2 1.359409 126.676 0.000 H 16 14 1 1.100764 122.612 0.000 H 16 14 1 1.100902 121.158 180.000 C 5 4 3 1.413937 121.010 0.000 H 19 5 4 1.104008 119.522 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.714524 0.000 0.000 C 2 1 0 2.672005 121.010 0.000 C 3 2 1 2.717131 121.409 0.000 C 4 3 2 2.714524 117.581 0.000 H 2 1 3 2.084263 119.699 180.000 H 3 2 1 2.086313 119.522 180.000 H 5 4 3 2.084263 119.699 180.000 C 4 3 2 2.842873 119.319 180.000 C 9 4 3 2.568960 126.676 180.000 H 10 9 4 2.080183 122.612 0.000 H 9 4 3 2.089535 114.506 0.000 H 10 9 4 2.080444 121.158 180.000 C 1 2 3 2.842873 123.100 180.000 H 14 1 2 2.089535 114.506 180.000 C 14 1 2 2.568960 126.676 0.000 H 16 14 1 2.080183 122.612 0.000 H 16 14 1 2.080444 121.158 180.000 C 5 4 3 2.672005 121.010 0.000 H 19 5 4 2.086313 119.522 180.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 3s2p pattern {321/21} Group 2 Type H : 3s contracted to 2s pattern {21} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 Checking for AutoStart: The File: dvb_gopt.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... The file does not contain a basis set - skipping AutoStart ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 70 # of contracted basis functions ... 110 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_gopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 110 Nuclear Repulsion ENuc .... 442.1004089696 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.781e-03 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.005 sec Total time needed ... 0.013 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 44.69 (63.85%) Average number of basis functions per batch ... 74.96 (68.15%) Average number of large shells per batch ... 33.24 (74.37%) Average number of large basis fcns per batch ... 56.94 (75.96%) Time for grid setup = 0.836 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Starting the XC term evaluation ... done ( 1.2 sec) promolecular density results # of electrons = 69.992279759 EX = -54.216353512 EC = -2.290788527 EX+EC = -56.507142038 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.5203638934 0.000000000000 0.03375012 0.00223249 0.1351565 0.7000 1 -384.5792776162 -0.058913722842 0.02841696 0.00175952 0.0734529 0.7000 ***Turning on DIIS*** 2 -384.6074211837 -0.028143567475 0.04968025 0.00326114 0.0310435 0.0000 3 -384.6479682063 -0.040547022616 0.02097477 0.00121132 0.0361982 0.0000 4 -384.6571124353 -0.009144228947 0.00576471 0.00035160 0.0061205 0.0000 5 -384.6574659959 -0.000353560584 0.00191156 0.00010160 0.0025838 0.0000 6 -384.6574990782 -0.000033082375 0.00052492 0.00003800 0.0002061 0.0000 7 -384.6575005762 -0.000001497987 0.00020257 0.00001146 0.0001652 0.0000 8 -384.6575007321 -0.000000155848 0.00008572 0.00000435 0.0000745 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84396 ( 1.2 sec) Reduced shell lists constructed in 2.3 sec Total number of grid points ... 84396 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4220 Average number of shells per batch ... 46.30 (66.14%) Average number of basis functions per batch ... 77.22 (70.20%) Average number of large shells per batch ... 35.37 (76.40%) Average number of large basis fcns per batch ... 60.38 (78.19%) Final grid set up in 3.8 sec Final integration ... done ( 3.9 sec) Change in XC energy ... -0.001291934 Integrated number of electrons ... 69.999391963 Previous integrated no of electrons ... 69.996028010 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -384.65879271 Eh -10466.83501 eV Components: Nuclear Repulsion : 442.10040897 Eh 12029.86160 eV Electronic Energy : -826.75920168 Eh -22496.69661 eV One Electron Energy: -1393.13700385 Eh -37908.23307 eV Two Electron Energy: 566.37780217 Eh 15411.53646 eV Virial components: Potential Energy : -765.24846672 Eh -20822.94645 eV Kinetic Energy : 380.58967401 Eh 10356.11144 eV Virial Ratio : 2.01069162 DFT components: N(Alpha) : 34.999695981480 electrons N(Beta) : 34.999695981480 electrons N(Total) : 69.999391962960 electrons E(X) : -43.586548095921 Eh E(C) : -2.712447349034 Eh E(XC) : -46.298995444956 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4838e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 3.4406e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.3224e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 2.2144e-05 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.148503 -276.1479 1 2.0000 -10.148425 -276.1458 2 2.0000 -10.138888 -275.8862 3 2.0000 -10.138886 -275.8862 4 2.0000 -10.137546 -275.8497 5 2.0000 -10.137537 -275.8495 6 2.0000 -10.135698 -275.7994 7 2.0000 -10.135402 -275.7914 8 2.0000 -10.125257 -275.5153 9 2.0000 -10.125251 -275.5152 10 2.0000 -0.851954 -23.1823 11 2.0000 -0.795865 -21.6561 12 2.0000 -0.759610 -20.6695 13 2.0000 -0.742563 -20.2057 14 2.0000 -0.710374 -19.3298 15 2.0000 -0.632385 -17.2076 16 2.0000 -0.603051 -16.4094 17 2.0000 -0.571214 -15.5431 18 2.0000 -0.551435 -15.0049 19 2.0000 -0.499170 -13.5828 20 2.0000 -0.484177 -13.1748 21 2.0000 -0.454146 -12.3576 22 2.0000 -0.443955 -12.0803 23 2.0000 -0.438503 -11.9320 24 2.0000 -0.420196 -11.4338 25 2.0000 -0.403000 -10.9659 26 2.0000 -0.390150 -10.6162 27 2.0000 -0.371942 -10.1208 28 2.0000 -0.354950 -9.6584 29 2.0000 -0.345806 -9.4096 30 2.0000 -0.335860 -9.1390 31 2.0000 -0.314798 -8.5659 32 2.0000 -0.265332 -7.2199 33 2.0000 -0.250233 -6.8090 34 2.0000 -0.208859 -5.6832 35 0.0000 -0.046843 -1.2746 36 0.0000 0.001176 0.0320 37 0.0000 0.019363 0.5269 38 0.0000 0.086834 2.3628 39 0.0000 0.108075 2.9408 40 0.0000 0.116309 3.1648 41 0.0000 0.131761 3.5853 42 0.0000 0.138149 3.7591 43 0.0000 0.149590 4.0705 44 0.0000 0.176888 4.8133 45 0.0000 0.181801 4.9469 46 0.0000 0.207429 5.6443 47 0.0000 0.211509 5.7553 48 0.0000 0.220286 5.9941 49 0.0000 0.247045 6.7223 50 0.0000 0.260322 7.0835 51 0.0000 0.294166 8.0045 52 0.0000 0.312771 8.5107 53 0.0000 0.346585 9.4308 54 0.0000 0.356386 9.6975 55 0.0000 0.375601 10.2204 56 0.0000 0.432940 11.7806 57 0.0000 0.446313 12.1445 58 0.0000 0.558651 15.2013 59 0.0000 0.560254 15.2449 60 0.0000 0.620935 16.8961 61 0.0000 0.673694 18.3317 62 0.0000 0.678581 18.4647 63 0.0000 0.689431 18.7599 64 0.0000 0.707000 19.2380 65 0.0000 0.711313 19.3553 66 0.0000 0.717983 19.5368 67 0.0000 0.746106 20.3021 68 0.0000 0.766429 20.8551 69 0.0000 0.772134 21.0103 70 0.0000 0.777475 21.1557 71 0.0000 0.801267 21.8030 72 0.0000 0.804259 21.8844 73 0.0000 0.806705 21.9510 74 0.0000 0.825899 22.4733 75 0.0000 0.843443 22.9507 76 0.0000 0.853049 23.2121 77 0.0000 0.878456 23.9034 78 0.0000 0.880926 23.9706 79 0.0000 0.895890 24.3778 80 0.0000 0.961278 26.1570 81 0.0000 0.974451 26.5155 82 0.0000 0.991009 26.9661 83 0.0000 0.999894 27.2078 84 0.0000 0.999927 27.2087 85 0.0000 1.051593 28.6146 86 0.0000 1.070570 29.1310 87 0.0000 1.107504 30.1360 88 0.0000 1.131868 30.7989 89 0.0000 1.164540 31.6879 90 0.0000 1.183513 32.2042 91 0.0000 1.238078 33.6890 92 0.0000 1.273721 34.6588 93 0.0000 1.305464 35.5226 94 0.0000 1.343371 36.5541 95 0.0000 1.370716 37.2981 96 0.0000 1.418193 38.5900 97 0.0000 1.441564 39.2260 98 0.0000 1.474989 40.1355 99 0.0000 1.498417 40.7730 100 0.0000 1.539648 41.8949 101 0.0000 1.555534 42.3272 102 0.0000 1.582787 43.0688 103 0.0000 1.610713 43.8286 104 0.0000 1.612030 43.8645 105 0.0000 1.810477 49.2643 106 0.0000 1.900313 51.7088 107 0.0000 1.927350 52.4445 108 0.0000 1.992764 54.2245 109 0.0000 2.437804 66.3344 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -10.14850 -10.14843 -10.13889 -10.13889 -10.13755 -10.13754 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.694923 -0.694391 -0.032627 -0.031880 0.024820 -0.046416 0C 2s -0.078534 -0.077460 -0.001818 -0.001771 0.001215 -0.001012 0C 3s 0.082242 0.067597 -0.010917 -0.009906 0.006303 -0.038210 0C 1pz 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0C 1px -0.000428 -0.000104 -0.001363 -0.001279 -0.001092 0.001218 0C 1py 0.000186 0.000003 0.000193 0.000077 -0.000458 0.000221 0C 2pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0C 2px 0.011055 0.001087 0.016677 0.018269 0.011906 -0.029193 0C 2py -0.006282 -0.000752 -0.002038 0.001477 0.013405 0.010586 1C 1s 0.032597 0.033849 0.024140 0.014993 -0.293283 -0.224056 1C 2s 0.006729 0.006165 0.002864 0.001710 -0.035849 -0.028344 1C 3s -0.031731 -0.017420 -0.002230 0.003857 0.047026 0.059974 1C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 1C 1px -0.000249 0.000496 -0.000459 -0.000210 -0.001668 -0.001618 1C 1py 0.001391 0.000970 0.000542 0.000356 -0.000692 0.000854 1C 2pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 1C 2px -0.008189 0.000704 -0.002870 -0.001728 0.014015 0.029377 1C 2py -0.018149 -0.009724 0.000070 0.002342 0.005563 0.006829 2C 1s -0.036454 0.039409 -0.040002 0.081092 0.628714 0.657597 2C 2s -0.007100 0.006910 -0.004861 0.010100 0.070586 0.074670 2C 3s 0.031675 -0.019009 0.010328 -0.013626 -0.066368 -0.085824 2C 1pz 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 2C 1px -0.001255 0.000451 -0.000346 0.000183 -0.000302 -0.000648 2C 1py -0.000546 0.000967 0.000268 0.000295 0.001253 0.001371 2C 2pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 2C 2px 0.010480 -0.007378 0.001791 -0.004159 0.000344 0.005164 2C 2py 0.016527 -0.004981 0.002506 -0.005809 -0.015824 -0.029677 3C 1s 0.694918 -0.694396 0.032621 -0.031886 0.024818 0.046417 3C 2s 0.078533 -0.077460 0.001818 -0.001771 0.001215 0.001012 3C 3s -0.082241 0.067598 0.010915 -0.009908 0.006302 0.038210 3C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 3C 1px -0.000428 0.000104 -0.001363 0.001280 0.001092 0.001218 3C 1py 0.000186 -0.000003 0.000193 -0.000077 0.000458 0.000221 3C 2pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3C 2px 0.011055 -0.001087 0.016674 -0.018272 -0.011905 -0.029193 3C 2py -0.006282 0.000752 -0.002038 -0.001476 -0.013405 0.010585 4C 1s -0.032597 0.033849 -0.024137 0.014998 -0.293289 0.224048 4C 2s -0.006729 0.006165 -0.002864 0.001711 -0.035850 0.028343 4C 3s 0.031731 -0.017420 0.002231 0.003856 0.047028 -0.059973 4C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4C 1px -0.000249 -0.000496 -0.000459 0.000210 0.001668 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1.076811 2.064663 1.205818 9C 1s -0.005008 -0.009881 -0.012195 0.005701 0.018218 0.013137 9C 2s -0.155612 0.940471 0.865775 0.292969 0.558772 0.443127 9C 3s 1.166873 -1.558935 -1.049877 -1.231999 -2.505601 -1.620549 9C 1pz -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 9C 1px -0.045680 -0.070969 -0.091752 0.040006 0.049415 -0.005682 9C 1py -0.066391 -0.061824 -0.070556 0.022873 0.065526 0.052302 9C 2pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 9C 2px -0.497139 0.001504 -0.182280 0.469088 1.160008 0.822124 9C 2py 0.197073 0.597099 0.552442 -0.175736 -0.363538 -0.333602 10H 1s -0.111232 -0.157562 -0.190176 0.115874 0.285603 0.214402 10H 2s -0.157251 0.235990 0.227317 0.197098 0.276146 0.205459 11H 1s -0.371938 -0.239604 -0.350529 0.018761 0.092173 0.001216 11H 2s -0.393212 -0.393960 -0.466043 0.104591 0.189031 0.065551 12H 1s 0.041309 0.146336 0.136684 -0.018437 -0.057142 -0.058382 12H 2s 0.072840 0.405438 0.399851 0.022394 -0.065155 -0.079567 13C 1s -0.018893 0.016058 -0.009327 -0.024320 0.044915 -0.033030 13C 2s 0.158509 -0.235741 0.115444 -0.563704 1.142713 -0.864925 13C 3s 0.589832 -0.032556 -0.031808 2.729990 -4.545179 3.000285 13C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13C 1px 0.069764 -0.020886 0.003299 0.116809 -0.147677 0.049490 13C 1py -0.207317 -0.046625 0.101197 0.041649 -0.145806 0.104475 13C 2pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13C 2px 1.310150 -0.699228 0.136217 0.235681 0.058941 0.165818 13C 2py 1.082116 1.130100 -1.435566 -1.076811 2.064664 -1.205817 14H 1s -0.371938 -0.239604 0.350529 0.018761 -0.092173 0.001216 14H 2s -0.393212 -0.393961 0.466042 0.104591 -0.189031 0.065550 15C 1s -0.005008 -0.009881 0.012195 0.005701 -0.018218 0.013137 15C 2s -0.155612 0.940472 -0.865774 0.292969 -0.558772 0.443127 15C 3s 1.166873 -1.558937 1.049876 -1.232000 2.505601 -1.620547 15C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 15C 1px 0.045680 0.070969 -0.091752 -0.040006 0.049415 0.005682 15C 1py 0.066391 0.061824 -0.070556 -0.022873 0.065526 -0.052302 15C 2pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15C 2px 0.497139 -0.001504 -0.182279 -0.469088 1.160008 -0.822124 15C 2py -0.197073 -0.597100 0.552441 0.175736 -0.363538 0.333601 16H 1s -0.111232 -0.157562 0.190175 0.115874 -0.285603 0.214402 16H 2s -0.157251 0.235990 -0.227317 0.197098 -0.276146 0.205459 17H 1s 0.041309 0.146336 -0.136683 -0.018437 0.057142 -0.058382 17H 2s 0.072840 0.405438 -0.399850 0.022394 0.065155 -0.079567 18C 1s -0.010786 -0.004239 0.018029 0.011620 -0.020454 -0.019055 18C 2s 0.043675 -0.015746 0.353147 0.524855 -0.176514 -0.591710 18C 3s 0.931742 0.332840 -2.472864 -1.460480 2.514021 1.763589 18C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18C 1px -0.025739 -0.158421 0.037769 0.261323 -0.060161 0.036516 18C 1py -0.215209 -0.008028 0.020252 -0.111997 -0.028779 0.077575 18C 2pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18C 2px -1.011033 -0.636226 0.531951 0.217840 0.528741 -0.218001 18C 2py 1.338806 -0.141496 0.390213 1.175366 -1.363551 -0.530670 19H 1s -0.442272 -0.016865 0.126281 -0.159525 0.121050 -0.049898 19H 2s -0.530192 0.059622 0.029230 -0.220226 0.219604 -0.010116 108 109 1.99276 2.43780 0.00000 0.00000 -------- -------- 0C 1s 0.012994 0.091785 0C 2s 0.311169 0.960536 0C 3s -1.008698 -6.191722 0C 1pz -0.000000 -0.000000 0C 1px -0.055842 0.172860 0C 1py -0.069491 -0.096201 0C 2pz 0.000000 0.000000 0C 2px 1.484346 -4.060400 0C 2py 2.231425 2.267796 1C 1s -0.042787 -0.089869 1C 2s -1.053670 -1.035627 1C 3s 3.941440 6.620727 1C 1pz 0.000000 -0.000000 1C 1px -0.114619 -0.088457 1C 1py -0.130839 -0.053638 1C 2pz -0.000000 0.000000 1C 2px 0.940349 3.642263 1C 2py 1.652075 2.268471 2C 1s 0.033172 0.089023 2C 2s 0.875546 1.024881 2C 3s -3.288496 -6.558365 2C 1pz -0.000000 0.000000 2C 1px 0.027099 -0.005196 2C 1py 0.182913 0.103646 2C 2pz 0.000000 -0.000000 2C 2px -0.500200 0.121365 2C 2py -1.748660 -4.262489 3C 1s 0.012994 -0.091785 3C 2s 0.311169 -0.960536 3C 3s -1.008698 6.191722 3C 1pz -0.000000 -0.000000 3C 1px 0.055842 0.172860 3C 1py 0.069491 -0.096201 3C 2pz -0.000000 0.000000 3C 2px -1.484347 -4.060399 3C 2py -2.231425 2.267797 4C 1s -0.042787 0.089869 4C 2s -1.053670 1.035627 4C 3s 3.941439 -6.620728 4C 1pz 0.000000 -0.000000 4C 1px 0.114619 -0.088457 4C 1py 0.130839 -0.053638 4C 2pz -0.000000 -0.000000 4C 2px -0.940348 3.642263 4C 2py -1.652075 2.268471 5H 1s 0.022573 0.282364 5H 2s 0.173659 0.818607 6H 1s -0.125731 -0.284485 6H 2s -0.217751 -0.806377 7H 1s 0.022573 -0.282364 7H 2s 0.173659 -0.818607 8C 1s -0.017844 -0.003258 8C 2s -0.444426 0.117443 8C 3s 1.499768 1.132484 8C 1pz -0.000000 0.000000 8C 1px -0.092742 -0.112039 8C 1py -0.121113 0.053813 8C 2pz 0.000000 -0.000000 8C 2px 0.934051 -0.367375 8C 2py 1.446879 0.313604 9C 1s 0.011971 -0.001815 9C 2s 0.107810 -0.017711 9C 3s -1.489323 -0.034810 9C 1pz 0.000000 -0.000000 9C 1px 0.119726 0.008159 9C 1py 0.017132 0.014999 9C 2pz -0.000000 0.000000 9C 2px 0.574986 0.012534 9C 2py 0.016660 -0.061302 10H 1s 0.102872 0.005044 10H 2s 0.086886 0.041726 11H 1s 0.214788 0.004064 11H 2s 0.312933 0.033302 12H 1s 0.011874 -0.000037 12H 2s 0.007514 -0.005984 13C 1s -0.017844 0.003258 13C 2s -0.444426 -0.117443 13C 3s 1.499767 -1.132484 13C 1pz -0.000000 -0.000000 13C 1px 0.092742 -0.112039 13C 1py 0.121113 0.053813 13C 2pz 0.000000 0.000000 13C 2px -0.934051 -0.367375 13C 2py -1.446878 0.313604 14H 1s 0.214788 -0.004064 14H 2s 0.312933 -0.033302 15C 1s 0.011971 0.001815 15C 2s 0.107810 0.017711 15C 3s -1.489323 0.034810 15C 1pz 0.000000 0.000000 15C 1px -0.119726 0.008159 15C 1py -0.017132 0.014999 15C 2pz -0.000000 -0.000000 15C 2px -0.574986 0.012534 15C 2py -0.016660 -0.061302 16H 1s 0.102872 -0.005044 16H 2s 0.086886 -0.041726 17H 1s 0.011874 0.000037 17H 2s 0.007514 0.005984 18C 1s 0.033172 -0.089023 18C 2s 0.875546 -1.024881 18C 3s -3.288495 6.558366 18C 1pz -0.000000 0.000000 18C 1px -0.027099 -0.005196 18C 1py -0.182913 0.103646 18C 2pz 0.000000 -0.000000 18C 2px 0.500200 0.121365 18C 2py 1.748659 -4.262489 19H 1s -0.125731 0.284485 19H 2s -0.217751 0.806377 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.013217 1 C : -0.189810 2 C : -0.183711 3 C : -0.013217 4 C : -0.189810 5 H : 0.186334 6 H : 0.186242 7 H : 0.186334 8 C : -0.173674 9 C : -0.371699 10 H : 0.184375 11 H : 0.185425 12 H : 0.189735 13 C : -0.173674 14 H : 0.185425 15 C : -0.371699 16 H : 0.184375 17 H : 0.189735 18 C : -0.183711 19 H : 0.186242 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.993355 s : 2.993355 pz : 1.415596 p : 3.019862 px : 0.725416 py : 0.878850 1 C s : 2.989810 s : 2.989810 pz : 1.487803 p : 3.200001 px : 0.805830 py : 0.906368 2 C s : 2.977481 s : 2.977481 pz : 1.485159 p : 3.206230 px : 0.685977 py : 1.035094 3 C s : 2.993355 s : 2.993355 pz : 1.415595 p : 3.019862 px : 0.725416 py : 0.878850 4 C s : 2.989810 s : 2.989810 pz : 1.487803 p : 3.200001 px : 0.805830 py : 0.906368 5 H s : 0.813666 s : 0.813666 6 H s : 0.813758 s : 0.813758 7 H s : 0.813666 s : 0.813666 8 C s : 2.969401 s : 2.969401 pz : 1.473888 p : 3.204273 px : 0.682639 py : 1.047746 9 C s : 2.965973 s : 2.965973 pz : 1.548341 p : 3.405726 px : 0.778514 py : 1.078871 10 H s : 0.815625 s : 0.815625 11 H s : 0.814575 s : 0.814575 12 H s : 0.810265 s : 0.810265 13 C s : 2.969401 s : 2.969401 pz : 1.473888 p : 3.204273 px : 0.682639 py : 1.047746 14 H s : 0.814575 s : 0.814575 15 C s : 2.965973 s : 2.965973 pz : 1.548341 p : 3.405726 px : 0.778514 py : 1.078871 16 H s : 0.815625 s : 0.815625 17 H s : 0.810265 s : 0.810265 18 C s : 2.977481 s : 2.977481 pz : 1.485159 p : 3.206230 px : 0.685977 py : 1.035094 19 H s : 0.813758 s : 0.813758 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.027314 1 C : -0.088606 2 C : -0.090704 3 C : -0.027314 4 C : -0.088606 5 H : 0.098845 6 H : 0.098056 7 H : 0.098845 8 C : -0.086123 9 C : -0.191579 10 H : 0.092846 11 H : 0.094989 12 H : 0.099589 13 C : -0.086123 14 H : 0.094989 15 C : -0.191579 16 H : 0.092846 17 H : 0.099589 18 C : -0.090704 19 H : 0.098056 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.964209 s : 2.964209 pz : 1.094937 p : 3.063105 px : 0.908814 py : 1.059354 1 C s : 2.964430 s : 2.964430 pz : 1.125630 p : 3.124176 px : 0.940349 py : 1.058196 2 C s : 2.945346 s : 2.945346 pz : 1.131768 p : 3.145358 px : 0.898856 py : 1.114733 3 C s : 2.964209 s : 2.964209 pz : 1.094937 p : 3.063105 px : 0.908814 py : 1.059354 4 C s : 2.964430 s : 2.964430 pz : 1.125630 p : 3.124176 px : 0.940349 py : 1.058196 5 H s : 0.901155 s : 0.901155 6 H s : 0.901944 s : 0.901944 7 H s : 0.901155 s : 0.901155 8 C s : 2.936324 s : 2.936324 pz : 1.127776 p : 3.149799 px : 0.902863 py : 1.119160 9 C s : 2.937632 s : 2.937632 pz : 1.180089 p : 3.253947 px : 0.944157 py : 1.129700 10 H s : 0.907154 s : 0.907154 11 H s : 0.905011 s : 0.905011 12 H s : 0.900411 s : 0.900411 13 C s : 2.936324 s : 2.936324 pz : 1.127776 p : 3.149799 px : 0.902863 py : 1.119160 14 H s : 0.905011 s : 0.905011 15 C s : 2.937632 s : 2.937632 pz : 1.180089 p : 3.253947 px : 0.944157 py : 1.129700 16 H s : 0.907154 s : 0.907154 17 H s : 0.900411 s : 0.900411 18 C s : 2.945346 s : 2.945346 pz : 1.131768 p : 3.145358 px : 0.898856 py : 1.114733 19 H s : 0.901944 s : 0.901944 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0132 6.0000 -0.0132 3.7416 3.7416 -0.0000 1 C 6.1898 6.0000 -0.1898 3.7753 3.7753 -0.0000 2 C 6.1837 6.0000 -0.1837 3.7631 3.7631 -0.0000 3 C 6.0132 6.0000 -0.0132 3.7416 3.7416 0.0000 4 C 6.1898 6.0000 -0.1898 3.7753 3.7753 -0.0000 5 H 0.8137 1.0000 0.1863 0.9377 0.9377 0.0000 6 H 0.8138 1.0000 0.1862 0.9359 0.9359 -0.0000 7 H 0.8137 1.0000 0.1863 0.9377 0.9377 0.0000 8 C 6.1737 6.0000 -0.1737 3.7784 3.7784 -0.0000 9 C 6.3717 6.0000 -0.3717 3.7833 3.7833 -0.0000 10 H 0.8156 1.0000 0.1844 0.9353 0.9353 -0.0000 11 H 0.8146 1.0000 0.1854 0.9318 0.9318 0.0000 12 H 0.8103 1.0000 0.1897 0.9306 0.9306 -0.0000 13 C 6.1737 6.0000 -0.1737 3.7784 3.7784 -0.0000 14 H 0.8146 1.0000 0.1854 0.9318 0.9318 -0.0000 15 C 6.3717 6.0000 -0.3717 3.7833 3.7833 -0.0000 16 H 0.8156 1.0000 0.1844 0.9353 0.9353 0.0000 17 H 0.8103 1.0000 0.1897 0.9306 0.9306 0.0000 18 C 6.1837 6.0000 -0.1837 3.7631 3.7631 -0.0000 19 H 0.8138 1.0000 0.1862 0.9359 0.9359 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3341 B( 0-C , 13-C ) : 1.0435 B( 0-C , 18-C ) : 1.3135 B( 1-C , 2-C ) : 1.4280 B( 1-C , 5-H ) : 0.9205 B( 2-C , 3-C ) : 1.3135 B( 2-C , 6-H ) : 0.9259 B( 3-C , 4-C ) : 1.3341 B( 3-C , 8-C ) : 1.0435 B( 4-C , 7-H ) : 0.9205 B( 4-C , 18-C ) : 1.4280 B( 8-C , 9-C ) : 1.8330 B( 8-C , 11-H ) : 0.9220 B( 9-C , 10-H ) : 0.9237 B( 9-C , 12-H ) : 0.9263 B( 13-C , 14-H ) : 0.9220 B( 13-C , 15-C ) : 1.8330 B( 15-C , 16-H ) : 0.9237 B( 15-C , 17-H ) : 0.9263 B( 18-C , 19-H ) : 0.9259 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 39 sec Total time .... 39.867 sec Sum of individual times .... 42.550 sec (106.7%) Fock matrix formation .... 35.785 sec ( 89.8%) Coulomb formation .... 23.976 sec ( 67.0% of F) XC integration .... 11.793 sec ( 33.0% of F) Basis function eval. .... 3.966 sec ( 33.6% of XC) Density eval. .... 3.012 sec ( 25.5% of XC) XC-Functional eval. .... 1.019 sec ( 8.6% of XC) XC-Potential eval. .... 3.024 sec ( 25.6% of XC) Diagonalization .... 0.118 sec ( 0.3%) Density matrix formation .... 0.005 sec ( 0.0%) Population analysis .... 0.083 sec ( 0.2%) Initial guess .... 1.905 sec ( 4.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.043 sec ( 0.1%) Grid generation .... 4.611 sec ( 11.6%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.658792711 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006699434 0.004375903 0.000000001 2 C : -0.007193901 -0.006575327 0.000000000 3 C : -0.002187611 -0.010519674 0.000000000 4 C : 0.006699434 -0.004375897 0.000000001 5 C : 0.007193899 0.006575331 -0.000000001 6 H : -0.010861937 -0.006958222 -0.000000000 7 H : -0.000015108 -0.012323601 -0.000000000 8 H : 0.010861935 0.006958217 -0.000000000 9 C : -0.004249389 -0.006868698 0.000000000 10 C : 0.011857621 0.005472168 0.000000000 11 H : 0.002205255 0.010215352 -0.000000000 12 H : -0.001037773 -0.011369852 0.000000000 13 H : 0.009161585 -0.006148086 -0.000000000 14 C : 0.004249386 0.006868695 0.000000001 15 H : 0.001037772 0.011369849 -0.000000000 16 C : -0.011857615 -0.005472169 -0.000000000 17 H : -0.002205263 -0.010215350 -0.000000000 18 H : -0.009161583 0.006148086 -0.000000000 19 C : 0.002187611 0.010519683 -0.000000000 20 H : 0.000015109 0.012323600 -0.000000000 Norm of the cartesian gradient ... 0.048781591 RMS gradient ... 0.006297676 MAX gradient ... 0.012323601 ------- TIMINGS ------- Total SCF gradient time ... 30.738 sec One electron gradient ... 0.187 sec Prescreening matrices ... 0.015 sec Two electron gradient ... 8.950 sec XC-gradient ... 20.994 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.658792711 Eh Current gradient norm .... 0.048781591 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.985620884 Lowest eigenvalues of augmented Hessian: -0.013960236 0.011552480 0.011552480 0.015988684 0.016692345 Length of the computed step .... 0.171436921 The final length of the internal step .... 0.171436921 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0552544135 RMS(Int)= 0.0000219568 Iter 1: RMS(Cart)= 0.0000584225 RMS(Int)= 0.0000003791 Iter 2: RMS(Cart)= 0.0000009352 RMS(Int)= 0.0000000063 Iter 3: RMS(Cart)= 0.0000000155 RMS(Int)= 0.0000000001 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- RMS gradient 0.00935693 0.00010000 NO MAX gradient 0.02515898 0.00030000 NO RMS step 0.01916723 0.00200000 NO MAX step 0.04695830 0.00400000 NO .................................................... Max(Bonds) 0.0248 Max(Angles) 0.29 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4365 0.024928 -0.0244 1.4121 2. B(C 2,C 1) 1.4140 0.023156 -0.0209 1.3931 3. B(C 3,C 2) 1.4378 0.025159 -0.0247 1.4131 4. B(C 4,C 3) 1.4365 0.024928 -0.0244 1.4121 5. B(H 5,C 1) 1.1029 0.012899 -0.0191 1.0838 6. B(H 6,C 2) 1.1040 0.012321 -0.0183 1.0857 7. B(H 7,C 4) 1.1029 0.012899 -0.0191 1.0838 8. B(C 8,C 3) 1.5044 0.019929 -0.0248 1.4795 9. B(C 9,C 8) 1.3594 0.024985 -0.0185 1.3409 10. B(H 10,C 9) 1.1008 0.010374 -0.0152 1.0855 11. B(H 11,C 8) 1.1057 0.011463 -0.0171 1.0886 12. B(H 12,C 9) 1.1009 0.011051 -0.0162 1.0847 13. B(C 13,C 0) 1.5044 0.019929 -0.0248 1.4795 14. B(H 14,C 13) 1.1057 0.011463 -0.0171 1.0886 15. B(C 15,C 13) 1.3594 0.024985 -0.0185 1.3409 16. B(H 16,C 15) 1.1008 0.010374 -0.0152 1.0855 17. B(H 17,C 15) 1.1009 0.011051 -0.0162 1.0847 18. B(C 18,C 4) 1.4140 0.023156 -0.0209 1.3931 19. B(C 18,C 0) 1.4378 0.025159 -0.0247 1.4131 20. B(H 19,C 18) 1.1040 0.012321 -0.0183 1.0857 21. A(C 13,C 0,C 18) 119.32 0.002101 -0.29 119.02 22. A(C 1,C 0,C 13) 123.10 -0.000623 0.09 123.19 23. A(C 1,C 0,C 18) 117.58 -0.001478 0.20 117.79 24. A(C 2,C 1,H 5) 119.29 -0.000636 0.09 119.38 25. A(C 0,C 1,C 2) 121.01 0.001190 -0.17 120.84 26. A(C 0,C 1,H 5) 119.70 -0.000554 0.08 119.78 27. A(C 1,C 2,H 6) 119.52 -0.000449 0.07 119.59 28. A(C 3,C 2,H 6) 119.07 0.000161 -0.03 119.04 29. A(C 1,C 2,C 3) 121.41 0.000287 -0.04 121.37 30. A(C 2,C 3,C 4) 117.58 -0.001478 0.20 117.79 31. A(C 4,C 3,C 8) 123.10 -0.000623 0.09 123.19 32. A(C 2,C 3,C 8) 119.32 0.002101 -0.29 119.02 33. A(C 3,C 4,C 18) 121.01 0.001190 -0.17 120.84 34. A(H 7,C 4,C 18) 119.29 -0.000636 0.09 119.38 35. A(C 3,C 4,H 7) 119.70 -0.000554 0.08 119.78 36. A(C 9,C 8,H 11) 118.82 -0.000493 0.07 118.89 37. A(C 3,C 8,H 11) 114.51 -0.000240 0.03 114.54 38. A(C 3,C 8,C 9) 126.68 0.000733 -0.10 126.57 39. A(C 8,C 9,H 12) 121.16 0.000159 -0.03 121.13 40. A(C 8,C 9,H 10) 122.61 0.000385 -0.07 122.55 41. A(H 10,C 9,H 12) 116.23 -0.000544 0.10 116.33 42. A(H 14,C 13,C 15) 118.82 -0.000493 0.07 118.89 43. A(C 0,C 13,C 15) 126.68 0.000733 -0.10 126.57 44. A(C 0,C 13,H 14) 114.51 -0.000240 0.03 114.54 45. A(H 16,C 15,H 17) 116.23 -0.000544 0.10 116.33 46. A(C 13,C 15,H 17) 121.16 0.000159 -0.03 121.13 47. A(C 13,C 15,H 16) 122.61 0.000385 -0.07 122.55 48. A(C 4,C 18,H 19) 119.52 -0.000449 0.07 119.59 49. A(C 0,C 18,H 19) 119.07 0.000161 -0.03 119.04 50. A(C 0,C 18,C 4) 121.41 0.000287 -0.04 121.37 51. D(C 2,C 1,C 0,C 13) 180.00 -0.000000 0.00 180.00 52. D(H 5,C 1,C 0,C 13) 0.00 0.000000 -0.00 -0.00 53. D(C 2,C 1,C 0,C 18) 0.00 0.000000 -0.00 -0.00 54. D(C 3,C 2,C 1,H 5) 180.00 -0.000000 0.00 180.00 55. D(H 6,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 56. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 57. D(C 4,C 3,C 2,C 1) 0.00 -0.000000 0.00 0.00 58. D(C 8,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 59. D(C 4,C 3,C 2,H 6) 180.00 -0.000000 0.00 180.00 60. D(C 18,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 61. D(H 7,C 4,C 3,C 8) 0.00 0.000000 -0.00 -0.00 62. D(H 7,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 63. D(C 9,C 8,C 3,C 4) 0.00 0.000000 -0.00 -0.00 64. D(C 9,C 8,C 3,C 2) 180.00 0.000000 -0.00 180.00 65. D(H 11,C 8,C 3,C 2) 0.00 0.000000 -0.00 -0.00 66. D(H 12,C 9,C 8,C 3) 180.00 0.000000 -0.00 180.00 67. D(H 10,C 9,C 8,H 11) 180.00 -0.000000 0.00 180.00 68. D(H 10,C 9,C 8,C 3) 0.00 0.000000 -0.00 -0.00 69. D(C 15,C 13,C 0,C 1) 0.00 -0.000000 0.00 0.00 70. D(H 14,C 13,C 0,C 18) 0.00 -0.000000 0.00 0.00 71. D(H 14,C 13,C 0,C 1) 180.00 0.000000 -0.00 180.00 72. D(H 17,C 15,C 13,C 0) 180.00 0.000000 -0.00 180.00 73. D(H 16,C 15,C 13,H 14) 180.00 -0.000000 0.00 180.00 74. D(H 16,C 15,C 13,C 0) 0.00 0.000000 -0.00 -0.00 75. D(H 19,C 18,C 4,C 3) 180.00 -0.000000 0.00 180.00 76. D(C 0,C 18,C 4,H 7) 180.00 0.000000 -0.00 180.00 77. D(C 0,C 18,C 4,C 3) 0.00 -0.000000 0.00 0.00 78. D(H 19,C 18,C 0,C 1) 180.00 -0.000000 0.00 180.00 79. D(C 4,C 18,C 0,C 13) 180.00 0.000000 -0.00 180.00 80. D(C 4,C 18,C 0,C 1) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.254125 0.679322 -0.000000 C -1.192104 -0.731356 -0.000000 C 0.034128 -1.392331 -0.000000 C 1.254125 -0.679322 -0.000000 C 1.192104 0.731356 0.000000 H -2.108284 -1.310393 -0.000000 H 0.058073 -2.477759 -0.000000 H 2.108284 1.310393 0.000000 C 2.526641 -1.434067 -0.000000 C 3.763142 -0.915430 0.000000 H 3.947744 0.154276 -0.000000 H 2.410334 -2.516407 0.000000 H 4.639341 -1.554765 0.000000 C -2.526641 1.434067 -0.000000 H -2.410334 2.516407 -0.000000 C -3.763142 0.915431 0.000000 H -3.947744 -0.154276 0.000000 H -4.639341 1.554765 0.000000 C -0.034128 1.392331 -0.000000 H -0.058073 2.477759 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.369998 1.283757 -0.000000 1 C 6.0000 0 12.011 -2.252794 -1.382089 -0.000000 2 C 6.0000 0 12.011 0.064494 -2.631175 -0.000000 3 C 6.0000 0 12.011 2.369998 -1.283757 -0.000000 4 C 6.0000 0 12.011 2.252794 1.382089 0.000000 5 H 1.0000 0 1.008 -3.984157 -2.476332 -0.000000 6 H 1.0000 0 1.008 0.109745 -4.682376 -0.000000 7 H 1.0000 0 1.008 3.984157 2.476332 0.000000 8 C 6.0000 0 12.011 4.774751 -2.710047 -0.000000 9 C 6.0000 0 12.011 7.111446 -1.729946 0.000000 10 H 1.0000 0 1.008 7.460298 0.291545 -0.000000 11 H 1.0000 0 1.008 4.554959 -4.755412 0.000000 12 H 1.0000 0 1.008 8.767254 -2.938137 0.000000 13 C 6.0000 0 12.011 -4.774751 2.710047 -0.000000 14 H 1.0000 0 1.008 -4.554959 4.755412 -0.000000 15 C 6.0000 0 12.011 -7.111446 1.729946 0.000000 16 H 1.0000 0 1.008 -7.460298 -0.291545 0.000000 17 H 1.0000 0 1.008 -8.767254 2.938137 0.000000 18 C 6.0000 0 12.011 -0.064494 2.631175 -0.000000 19 H 1.0000 0 1.008 -0.109745 4.682376 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.412041 0.000 0.000 C 2 1 0 1.393030 120.843 0.000 C 3 2 1 1.413073 121.371 0.000 C 4 3 2 1.412041 117.786 0.000 H 2 1 3 1.083822 119.776 180.000 H 3 2 1 1.085692 119.590 180.000 H 5 4 3 1.083822 119.776 180.000 C 4 3 2 1.479506 119.024 180.000 C 9 4 3 1.340866 126.572 180.000 H 10 9 4 1.085518 122.546 0.000 H 9 4 3 1.088571 114.539 0.000 H 10 9 4 1.084654 121.128 180.000 C 1 2 3 1.479506 123.190 180.000 H 14 1 2 1.088571 114.539 180.000 C 14 1 2 1.340866 126.572 0.000 H 16 14 1 1.085518 122.546 0.000 H 16 14 1 1.084654 121.128 180.000 C 5 4 3 1.393030 120.843 0.000 H 19 5 4 1.085692 119.590 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.668421 0.000 0.000 C 2 1 0 2.632497 120.843 0.000 C 3 2 1 2.670372 121.371 0.000 C 4 3 2 2.668421 117.786 0.000 H 2 1 3 2.048166 119.776 180.000 H 3 2 1 2.051700 119.590 180.000 H 5 4 3 2.048166 119.776 180.000 C 4 3 2 2.795915 119.024 180.000 C 9 4 3 2.533918 126.572 180.000 H 10 9 4 2.051372 122.546 0.000 H 9 4 3 2.057140 114.539 0.000 H 10 9 4 2.049738 121.128 180.000 C 1 2 3 2.795915 123.190 180.000 H 14 1 2 2.057140 114.539 180.000 C 14 1 2 2.533918 126.572 0.000 H 16 14 1 2.051372 122.546 0.000 H 16 14 1 2.049738 121.128 180.000 C 5 4 3 2.632497 120.843 0.000 H 19 5 4 2.051700 119.590 180.000 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.489e-03 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.003 sec Total time needed ... 0.011 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.17 (64.53%) Average number of basis functions per batch ... 75.73 (68.85%) Average number of large shells per batch ... 34.03 (75.34%) Average number of large basis fcns per batch ... 58.26 (76.94%) Time for grid setup = 0.853 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6639419611 0.000000000000 0.00314893 0.00024443 0.0096226 0.7000 1 -384.6644136006 -0.000471639491 0.00213968 0.00017793 0.0064223 0.7000 ***Turning on DIIS*** 2 -384.6646982142 -0.000284613580 0.00488384 0.00038188 0.0040075 0.0000 3 -384.6652672255 -0.000569011360 0.00144387 0.00011263 0.0016452 0.0000 4 -384.6653008618 -0.000033636260 0.00065235 0.00003480 0.0005806 0.0000 5 -384.6653028935 -0.000002031771 0.00030397 0.00001315 0.0003071 0.0000 6 -384.6653031132 -0.000000219671 0.00010646 0.00000507 0.0001920 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84420 ( 1.2 sec) Reduced shell lists constructed in 2.4 sec Total number of grid points ... 84420 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.75 (66.79%) Average number of basis functions per batch ... 77.99 (70.90%) Average number of large shells per batch ... 36.05 (77.11%) Average number of large basis fcns per batch ... 61.45 (78.80%) Final grid set up in 3.8 sec Final integration ... done ( 4.0 sec) Change in XC energy ... -0.001210154 Integrated number of electrons ... 69.999111698 Previous integrated no of electrons ... 69.996058488 Total Energy : -384.66651337 Eh -10467.04510 eV Last Energy change ... -1.0433e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 3.4125e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 34 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666513371 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000561087 0.000376048 -0.000000010 2 C : -0.002270489 -0.002161266 -0.000000000 3 C : -0.000260571 -0.003828486 0.000000000 4 C : 0.000561081 -0.000376049 -0.000000005 5 C : 0.002270477 0.002161265 0.000000006 6 H : -0.000228268 -0.000098040 0.000000001 7 H : -0.000117087 -0.000232635 0.000000000 8 H : 0.000228269 0.000098045 0.000000001 9 C : -0.000018107 -0.003629575 0.000000000 10 C : 0.003136683 0.002308909 0.000000000 11 H : -0.000091634 0.000303968 -0.000000000 12 H : -0.000136997 -0.000137542 0.000000000 13 H : 0.000006864 -0.000271986 0.000000000 14 C : 0.000018103 0.003629576 -0.000000010 15 H : 0.000136996 0.000137542 -0.000000000 16 C : -0.003136685 -0.002308906 0.000000009 17 H : 0.000091638 -0.000303967 0.000000001 18 H : -0.000006864 0.000271986 -0.000000000 19 C : 0.000260571 0.003828479 0.000000002 20 H : 0.000117089 0.000232636 0.000000000 Norm of the cartesian gradient ... 0.010362780 RMS gradient ... 0.001337829 MAX gradient ... 0.003828486 ------- TIMINGS ------- Total SCF gradient time ... 31.250 sec One electron gradient ... 0.187 sec Prescreening matrices ... 0.016 sec Two electron gradient ... 9.525 sec XC-gradient ... 20.925 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666513371 Eh Current gradient norm .... 0.010362780 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999650131 Lowest eigenvalues of augmented Hessian: -0.000308957 0.011552480 0.011552480 0.015988684 0.016692345 Length of the computed step .... 0.026459501 The final length of the internal step .... 0.026459501 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0080127136 RMS(Int)= 0.0000049689 Iter 1: RMS(Cart)= 0.0000131951 RMS(Int)= 0.0000000168 Iter 2: RMS(Cart)= 0.0000000322 RMS(Int)= 0.0000000004 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00772066 0.00000500 NO RMS gradient 0.00132494 0.00010000 NO MAX gradient 0.00419553 0.00030000 NO RMS step 0.00295826 0.00200000 NO MAX step 0.00917619 0.00400000 NO .................................................... Max(Bonds) 0.0049 Max(Angles) 0.17 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4121 0.004196 -0.0049 1.4072 2. B(C 2,C 1) 1.3931 0.003333 -0.0036 1.3895 3. B(C 3,C 2) 1.4131 0.003773 -0.0044 1.4087 4. B(C 4,C 3) 1.4121 0.004196 -0.0049 1.4072 5. B(H 5,C 1) 1.0838 0.000245 -0.0005 1.0834 6. B(H 6,C 2) 1.0857 0.000230 -0.0004 1.0853 7. B(H 7,C 4) 1.0838 0.000245 -0.0005 1.0834 8. B(C 8,C 3) 1.4795 0.003277 -0.0048 1.4747 9. B(C 9,C 8) 1.3409 0.003602 -0.0032 1.3377 10. B(H 10,C 9) 1.0855 0.000218 -0.0004 1.0851 11. B(H 11,C 8) 1.0886 0.000197 -0.0004 1.0882 12. B(H 12,C 9) 1.0847 0.000191 -0.0004 1.0843 13. B(C 13,C 0) 1.4795 0.003277 -0.0048 1.4747 14. B(H 14,C 13) 1.0886 0.000197 -0.0004 1.0882 15. B(C 15,C 13) 1.3409 0.003602 -0.0032 1.3377 16. B(H 16,C 15) 1.0855 0.000218 -0.0004 1.0851 17. B(H 17,C 15) 1.0847 0.000191 -0.0004 1.0843 18. B(C 18,C 4) 1.3931 0.003333 -0.0036 1.3895 19. B(C 18,C 0) 1.4131 0.003773 -0.0044 1.4087 20. B(H 19,C 18) 1.0857 0.000230 -0.0004 1.0853 21. A(C 13,C 0,C 18) 119.02 0.000550 -0.09 118.93 22. A(C 1,C 0,C 13) 123.19 -0.000650 0.11 123.30 23. A(C 1,C 0,C 18) 117.79 0.000100 -0.02 117.77 24. A(C 2,C 1,H 5) 119.38 -0.000137 0.02 119.40 25. A(C 0,C 1,C 2) 120.84 0.000440 -0.07 120.77 26. A(C 0,C 1,H 5) 119.78 -0.000303 0.05 119.83 27. A(C 1,C 2,H 6) 119.59 0.000101 -0.01 119.58 28. A(C 3,C 2,H 6) 119.04 0.000438 -0.08 118.96 29. A(C 1,C 2,C 3) 121.37 -0.000539 0.09 121.46 30. A(C 2,C 3,C 4) 117.79 0.000100 -0.02 117.77 31. A(C 4,C 3,C 8) 123.19 -0.000650 0.11 123.30 32. A(C 2,C 3,C 8) 119.02 0.000550 -0.09 118.93 33. A(C 3,C 4,C 18) 120.84 0.000440 -0.07 120.77 34. A(H 7,C 4,C 18) 119.38 -0.000137 0.02 119.40 35. A(C 3,C 4,H 7) 119.78 -0.000303 0.05 119.83 36. A(C 9,C 8,H 11) 118.89 0.000671 -0.11 118.78 37. A(C 3,C 8,H 11) 114.54 0.000343 -0.06 114.48 38. A(C 3,C 8,C 9) 126.57 -0.001014 0.17 126.74 39. A(C 8,C 9,H 12) 121.13 -0.000315 0.06 121.19 40. A(C 8,C 9,H 10) 122.55 0.000026 -0.00 122.55 41. A(H 10,C 9,H 12) 116.33 0.000289 -0.06 116.27 42. A(H 14,C 13,C 15) 118.89 0.000671 -0.11 118.78 43. A(C 0,C 13,C 15) 126.57 -0.001014 0.17 126.74 44. A(C 0,C 13,H 14) 114.54 0.000343 -0.06 114.48 45. A(H 16,C 15,H 17) 116.33 0.000289 -0.06 116.27 46. A(C 13,C 15,H 17) 121.13 -0.000315 0.06 121.19 47. A(C 13,C 15,H 16) 122.55 0.000026 -0.00 122.55 48. A(C 4,C 18,H 19) 119.59 0.000101 -0.01 119.58 49. A(C 0,C 18,H 19) 119.04 0.000438 -0.08 118.96 50. A(C 0,C 18,C 4) 121.37 -0.000539 0.09 121.46 51. D(C 2,C 1,C 0,C 13) -180.00 0.000000 -0.00 -180.00 52. D(H 5,C 1,C 0,C 13) -0.00 0.000000 -0.00 -0.00 53. D(C 2,C 1,C 0,C 18) -0.00 -0.000000 0.00 0.00 54. D(C 3,C 2,C 1,H 5) -180.00 0.000000 -0.00 -180.00 55. D(H 6,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 56. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 57. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 58. D(C 8,C 3,C 2,C 1) -180.00 -0.000000 0.00 -180.00 59. D(C 4,C 3,C 2,H 6) -180.00 0.000000 -0.00 -180.00 60. D(C 18,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 61. D(H 7,C 4,C 3,C 8) -0.00 0.000000 -0.00 -0.00 62. D(H 7,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 63. D(C 9,C 8,C 3,C 4) -0.00 -0.000000 0.00 0.00 64. D(C 9,C 8,C 3,C 2) 180.00 0.000000 -0.00 180.00 65. D(H 11,C 8,C 3,C 2) -0.00 0.000000 -0.00 -0.00 66. D(H 12,C 9,C 8,C 3) 180.00 -0.000000 0.00 180.00 67. D(H 10,C 9,C 8,H 11) -180.00 0.000000 -0.00 -180.00 68. D(H 10,C 9,C 8,C 3) -0.00 -0.000000 0.00 0.00 69. D(C 15,C 13,C 0,C 1) 0.00 0.000000 -0.00 -0.00 70. D(H 14,C 13,C 0,C 18) 0.00 0.000000 -0.00 -0.00 71. D(H 14,C 13,C 0,C 1) 180.00 -0.000000 -0.00 180.00 72. D(H 17,C 15,C 13,C 0) 180.00 -0.000000 0.00 180.00 73. D(H 16,C 15,C 13,H 14) -180.00 0.000000 -0.00 -180.00 74. D(H 16,C 15,C 13,C 0) -0.00 -0.000000 0.00 0.00 75. D(H 19,C 18,C 4,C 3) -180.00 0.000000 -0.00 -180.00 76. D(C 0,C 18,C 4,H 7) 180.00 0.000000 -0.00 180.00 77. D(C 0,C 18,C 4,C 3) 0.00 0.000000 -0.00 0.00 78. D(H 19,C 18,C 0,C 1) -180.00 0.000000 -0.00 -180.00 79. D(C 4,C 18,C 0,C 13) 180.00 -0.000000 0.00 180.00 80. D(C 4,C 18,C 0,C 1) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.251912 0.674981 0.000001 C -1.188352 -0.730767 0.000001 C 0.036404 -1.386953 0.000001 C 1.251912 -0.674981 0.000000 C 1.188352 0.730767 0.000000 H -2.102889 -1.311543 0.000001 H 0.062850 -2.471892 0.000001 H 2.102889 1.311543 -0.000000 C 2.519785 -1.428058 -0.000000 C 3.755205 -0.915054 -0.000001 H 3.943538 0.153593 -0.000001 H 2.401762 -2.509837 -0.000000 H 4.629513 -1.556369 -0.000001 C -2.519785 1.428058 0.000001 H -2.401762 2.509837 0.000001 C -3.755205 0.915054 -0.000001 H -3.943538 -0.153593 -0.000002 H -4.629513 1.556369 -0.000001 C -0.036404 1.386953 0.000000 H -0.062850 2.471892 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.365816 1.275555 0.000002 1 C 6.0000 0 12.011 -2.245702 -1.380976 0.000002 2 C 6.0000 0 12.011 0.068794 -2.621012 0.000001 3 C 6.0000 0 12.011 2.365816 -1.275555 0.000001 4 C 6.0000 0 12.011 2.245702 1.380976 0.000000 5 H 1.0000 0 1.008 -3.973960 -2.478505 0.000001 6 H 1.0000 0 1.008 0.118772 -4.671288 0.000001 7 H 1.0000 0 1.008 3.973960 2.478505 -0.000000 8 C 6.0000 0 12.011 4.761796 -2.698691 -0.000000 9 C 6.0000 0 12.011 7.096446 -1.729235 -0.000001 10 H 1.0000 0 1.008 7.452350 0.290254 -0.000001 11 H 1.0000 0 1.008 4.538760 -4.742996 -0.000000 12 H 1.0000 0 1.008 8.748681 -2.941169 -0.000002 13 C 6.0000 0 12.011 -4.761796 2.698691 0.000001 14 H 1.0000 0 1.008 -4.538760 4.742996 0.000002 15 C 6.0000 0 12.011 -7.096446 1.729235 -0.000002 16 H 1.0000 0 1.008 -7.452350 -0.290254 -0.000003 17 H 1.0000 0 1.008 -8.748681 2.941169 -0.000002 18 C 6.0000 0 12.011 -0.068794 2.621012 0.000001 19 H 1.0000 0 1.008 -0.118772 4.671288 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407185 0.000 0.000 C 2 1 0 1.389462 120.770 0.000 C 3 2 1 1.408674 121.460 0.000 C 4 3 2 1.407185 117.770 0.000 H 2 1 3 1.083365 119.829 180.000 H 3 2 1 1.085261 119.577 180.000 H 5 4 3 1.083365 119.829 180.000 C 4 3 2 1.474662 118.932 180.000 C 9 4 3 1.337698 126.741 180.000 H 10 9 4 1.085116 122.545 0.000 H 9 4 3 1.088198 114.483 0.000 H 10 9 4 1.084297 121.189 180.000 C 1 2 3 1.474662 123.298 180.000 H 14 1 2 1.088198 114.483 180.000 C 14 1 2 1.337698 126.741 0.000 H 16 14 1 1.085116 122.545 0.000 H 16 14 1 1.084297 121.189 180.000 C 5 4 3 1.389462 120.770 0.000 H 19 5 4 1.085261 119.577 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.659245 0.000 0.000 C 2 1 0 2.625753 120.770 0.000 C 3 2 1 2.662060 121.460 0.000 C 4 3 2 2.659245 117.770 0.000 H 2 1 3 2.047302 119.829 180.000 H 3 2 1 2.050885 119.577 180.000 H 5 4 3 2.047302 119.829 180.000 C 4 3 2 2.786761 118.932 180.000 C 9 4 3 2.527932 126.741 180.000 H 10 9 4 2.050611 122.545 0.000 H 9 4 3 2.056436 114.483 0.000 H 10 9 4 2.049063 121.189 180.000 C 1 2 3 2.786761 123.298 180.000 H 14 1 2 2.056436 114.483 180.000 C 14 1 2 2.527932 126.741 0.000 H 16 14 1 2.050611 122.545 0.000 H 16 14 1 2.049063 121.189 180.000 C 5 4 3 2.625753 120.770 0.000 H 19 5 4 2.050885 119.577 180.000 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.443e-03 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.002 sec Total time needed ... 0.011 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.21 (64.59%) Average number of basis functions per batch ... 75.80 (68.91%) Average number of large shells per batch ... 34.06 (75.34%) Average number of large basis fcns per batch ... 58.32 (76.95%) Time for grid setup = 0.833 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6654807418 0.000000000000 0.00065015 0.00004399 0.0019968 0.7000 1 -384.6654971137 -0.000016371893 0.00046000 0.00003316 0.0012981 0.7000 ***Turning on DIIS*** 2 -384.6655078380 -0.000010724307 0.00105578 0.00007417 0.0008822 0.0000 3 -384.6655322779 -0.000024439892 0.00024651 0.00001696 0.0001986 0.0000 4 -384.6655324279 -0.000000149999 0.00024094 0.00001040 0.0001634 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84420 ( 1.1 sec) Reduced shell lists constructed in 2.4 sec Total number of grid points ... 84420 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.83 (66.90%) Average number of basis functions per batch ... 78.14 (71.04%) Average number of large shells per batch ... 36.12 (77.14%) Average number of large basis fcns per batch ... 61.55 (78.77%) Final grid set up in 3.7 sec Final integration ... done ( 4.0 sec) Change in XC energy ... -0.001114444 Integrated number of electrons ... 69.999075159 Previous integrated no of electrons ... 69.996230120 Total Energy : -384.66664711 Eh -10467.04873 eV Last Energy change ... -2.3856e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 7.4691e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 27 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666647110 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000456430 -0.000509117 0.000000077 2 C : 0.000109185 0.000200406 -0.000000020 3 C : 0.000288293 -0.000242478 -0.000000009 4 C : -0.000456434 0.000509117 0.000000029 5 C : -0.000109191 -0.000200401 -0.000000025 6 H : 0.000090921 0.000108400 -0.000000009 7 H : -0.000047237 0.000149627 0.000000002 8 H : -0.000090919 -0.000108400 -0.000000004 9 C : 0.000416686 -0.000827105 0.000000008 10 C : 0.000088224 0.000846923 -0.000000013 11 H : -0.000202275 -0.000064549 -0.000000001 12 H : -0.000090028 0.000246753 0.000000001 13 H : -0.000191163 -0.000101826 -0.000000003 14 C : -0.000416688 0.000827110 0.000000032 15 H : 0.000090027 -0.000246753 -0.000000020 16 C : -0.000088228 -0.000846919 -0.000000008 17 H : 0.000202273 0.000064549 -0.000000003 18 H : 0.000191161 0.000101828 0.000000010 19 C : -0.000288292 0.000242479 -0.000000041 20 H : 0.000047235 -0.000149624 -0.000000001 Norm of the cartesian gradient ... 0.002213566 RMS gradient ... 0.000285770 MAX gradient ... 0.000846923 ------- TIMINGS ------- Total SCF gradient time ... 31.488 sec One electron gradient ... 0.189 sec Prescreening matrices ... 0.016 sec Two electron gradient ... 9.450 sec XC-gradient ... 21.262 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666647110 Eh Current gradient norm .... 0.002213566 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999988995 Lowest eigenvalues of augmented Hessian: -0.000008542 0.011552480 0.011552480 0.015988684 0.016692345 Length of the computed step .... 0.004691564 The final length of the internal step .... 0.004691564 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0024004456 RMS(Int)= 0.0000011490 Iter 1: RMS(Cart)= 0.0000020241 RMS(Int)= 0.0000000019 Iter 2: RMS(Cart)= 0.0000000036 RMS(Int)= 0.0000000015 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00013374 0.00000500 NO RMS gradient 0.00021020 0.00010000 NO MAX gradient 0.00073834 0.00030000 NO RMS step 0.00052453 0.00200000 YES MAX step 0.00191129 0.00400000 YES .................................................... Max(Bonds) 0.0003 Max(Angles) 0.11 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4072 -0.000294 0.0002 1.4074 2. B(C 2,C 1) 1.3895 -0.000202 0.0001 1.3896 3. B(C 3,C 2) 1.4087 -0.000374 0.0003 1.4090 4. B(C 4,C 3) 1.4072 -0.000294 0.0002 1.4074 5. B(H 5,C 1) 1.0834 -0.000135 0.0002 1.0836 6. B(H 6,C 2) 1.0853 -0.000151 0.0002 1.0855 7. B(H 7,C 4) 1.0834 -0.000135 0.0002 1.0836 8. B(C 8,C 3) 1.4747 0.000022 -0.0001 1.4745 9. B(C 9,C 8) 1.3377 -0.000131 0.0000 1.3377 10. B(H 10,C 9) 1.0851 -0.000161 0.0002 1.0853 11. B(H 11,C 8) 1.0882 -0.000193 0.0003 1.0885 12. B(H 12,C 9) 1.0843 -0.000070 0.0001 1.0844 13. B(C 13,C 0) 1.4747 0.000022 -0.0001 1.4745 14. B(H 14,C 13) 1.0882 -0.000193 0.0003 1.0885 15. B(C 15,C 13) 1.3377 -0.000131 0.0000 1.3377 16. B(H 16,C 15) 1.0851 -0.000161 0.0002 1.0853 17. B(H 17,C 15) 1.0843 -0.000070 0.0001 1.0844 18. B(C 18,C 4) 1.3895 -0.000202 0.0001 1.3896 19. B(C 18,C 0) 1.4087 -0.000374 0.0003 1.4090 20. B(H 19,C 18) 1.0853 -0.000151 0.0002 1.0855 21. A(C 13,C 0,C 18) 118.93 0.000110 -0.02 118.91 22. A(C 1,C 0,C 13) 123.30 -0.000306 0.05 123.34 23. A(C 1,C 0,C 18) 117.77 0.000196 -0.03 117.74 24. A(C 2,C 1,H 5) 119.40 0.000022 -0.00 119.40 25. A(C 0,C 1,C 2) 120.77 0.000124 -0.02 120.75 26. A(C 0,C 1,H 5) 119.83 -0.000147 0.02 119.85 27. A(C 1,C 2,H 6) 119.58 0.000075 -0.01 119.57 28. A(C 3,C 2,H 6) 118.96 0.000246 -0.04 118.92 29. A(C 1,C 2,C 3) 121.46 -0.000321 0.05 121.51 30. A(C 2,C 3,C 4) 117.77 0.000196 -0.03 117.74 31. A(C 4,C 3,C 8) 123.30 -0.000306 0.05 123.34 32. A(C 2,C 3,C 8) 118.93 0.000110 -0.02 118.91 33. A(C 3,C 4,C 18) 120.77 0.000124 -0.02 120.75 34. A(H 7,C 4,C 18) 119.40 0.000022 -0.00 119.40 35. A(C 3,C 4,H 7) 119.83 -0.000147 0.02 119.85 36. A(C 9,C 8,H 11) 118.78 0.000526 -0.08 118.70 37. A(C 3,C 8,H 11) 114.48 0.000213 -0.03 114.45 38. A(C 3,C 8,C 9) 126.74 -0.000738 0.11 126.85 39. A(C 8,C 9,H 12) 121.19 -0.000249 0.04 121.23 40. A(C 8,C 9,H 10) 122.55 -0.000054 0.01 122.56 41. A(H 10,C 9,H 12) 116.27 0.000304 -0.06 116.21 42. A(H 14,C 13,C 15) 118.78 0.000526 -0.08 118.70 43. A(C 0,C 13,C 15) 126.74 -0.000738 0.11 126.85 44. A(C 0,C 13,H 14) 114.48 0.000213 -0.03 114.45 45. A(H 16,C 15,H 17) 116.27 0.000304 -0.06 116.21 46. A(C 13,C 15,H 17) 121.19 -0.000249 0.04 121.23 47. A(C 13,C 15,H 16) 122.55 -0.000054 0.01 122.56 48. A(C 4,C 18,H 19) 119.58 0.000075 -0.01 119.57 49. A(C 0,C 18,H 19) 118.96 0.000246 -0.04 118.92 50. A(C 0,C 18,C 4) 121.46 -0.000321 0.05 121.51 51. D(C 2,C 1,C 0,C 13) 180.00 -0.000000 0.00 180.00 52. D(H 5,C 1,C 0,C 13) -0.00 0.000000 -0.00 -0.00 53. D(C 2,C 1,C 0,C 18) 0.00 0.000000 -0.00 -0.00 54. D(C 3,C 2,C 1,H 5) 180.00 -0.000000 0.00 180.00 55. D(H 6,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 56. D(C 3,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 57. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 58. D(C 8,C 3,C 2,C 1) -180.00 -0.000000 0.00 -180.00 59. D(C 4,C 3,C 2,H 6) 180.00 -0.000000 0.00 180.00 60. D(C 18,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 61. D(H 7,C 4,C 3,C 8) -0.00 0.000000 -0.00 -0.00 62. D(H 7,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 63. D(C 9,C 8,C 3,C 4) 0.00 0.000000 -0.00 -0.00 64. D(C 9,C 8,C 3,C 2) 180.00 -0.000000 0.00 180.00 65. D(H 11,C 8,C 3,C 2) -0.00 -0.000000 0.00 0.00 66. D(H 12,C 9,C 8,C 3) -180.00 -0.000000 0.00 -180.00 67. D(H 10,C 9,C 8,H 11) 180.00 0.000000 0.00 180.00 68. D(H 10,C 9,C 8,C 3) 0.00 0.000000 -0.00 -0.00 69. D(C 15,C 13,C 0,C 1) -0.00 -0.000000 0.00 -0.00 70. D(H 14,C 13,C 0,C 18) -0.00 -0.000000 0.00 0.00 71. D(H 14,C 13,C 0,C 1) 180.00 0.000000 -0.00 180.00 72. D(H 17,C 15,C 13,C 0) -180.00 -0.000000 0.00 -180.00 73. D(H 16,C 15,C 13,H 14) 180.00 -0.000000 0.00 180.00 74. D(H 16,C 15,C 13,C 0) 0.00 0.000000 -0.00 -0.00 75. D(H 19,C 18,C 4,C 3) 180.00 -0.000000 0.00 180.00 76. D(C 0,C 18,C 4,H 7) 180.00 0.000000 -0.00 180.00 77. D(C 0,C 18,C 4,C 3) 0.00 0.000000 -0.00 -0.00 78. D(H 19,C 18,C 0,C 1) 180.00 -0.000000 0.00 180.00 79. D(C 4,C 18,C 0,C 13) -180.00 0.000000 -0.00 -180.00 80. D(C 4,C 18,C 0,C 1) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.252887 0.674120 -0.000000 C -1.188212 -0.731751 0.000000 C 0.037369 -1.386593 0.000000 C 1.252887 -0.674120 0.000000 C 1.188212 0.731751 0.000001 H -2.102191 -1.313723 0.000001 H 0.064881 -2.471701 0.000001 H 2.102191 1.313723 0.000001 C 2.520623 -1.427138 -0.000000 C 3.757046 -0.916504 -0.000000 H 3.947697 0.151949 -0.000000 H 2.401976 -2.509115 -0.000000 H 4.630673 -1.558875 -0.000001 C -2.520623 1.427138 -0.000001 H -2.401976 2.509115 0.000000 C -3.757046 0.916504 -0.000000 H -3.947697 -0.151949 -0.000001 H -4.630674 1.558875 -0.000001 C -0.037369 1.386593 0.000000 H -0.064881 2.471701 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.367658 1.273927 -0.000001 1 C 6.0000 0 12.011 -2.245439 -1.382836 0.000001 2 C 6.0000 0 12.011 0.070618 -2.620331 0.000001 3 C 6.0000 0 12.011 2.367658 -1.273927 0.000000 4 C 6.0000 0 12.011 2.245439 1.382836 0.000001 5 H 1.0000 0 1.008 -3.972641 -2.482625 0.000002 6 H 1.0000 0 1.008 0.122610 -4.670929 0.000001 7 H 1.0000 0 1.008 3.972641 2.482626 0.000002 8 C 6.0000 0 12.011 4.763380 -2.696951 -0.000001 9 C 6.0000 0 12.011 7.099925 -1.731976 -0.000001 10 H 1.0000 0 1.008 7.460210 0.287147 -0.000001 11 H 1.0000 0 1.008 4.539164 -4.741632 -0.000001 12 H 1.0000 0 1.008 8.750874 -2.945904 -0.000002 13 C 6.0000 0 12.011 -4.763380 2.696951 -0.000001 14 H 1.0000 0 1.008 -4.539164 4.741632 0.000000 15 C 6.0000 0 12.011 -7.099925 1.731976 -0.000001 16 H 1.0000 0 1.008 -7.460210 -0.287147 -0.000001 17 H 1.0000 0 1.008 -8.750874 2.945904 -0.000001 18 C 6.0000 0 12.011 -0.070618 2.620331 0.000001 19 H 1.0000 0 1.008 -0.122610 4.670929 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407358 0.000 0.000 C 2 1 0 1.389556 120.750 0.000 C 3 2 1 1.408936 121.507 0.000 C 4 3 2 1.407358 117.743 0.000 H 2 1 3 1.083535 119.853 180.000 H 3 2 1 1.085457 119.569 180.000 H 5 4 3 1.083535 119.853 180.000 C 4 3 2 1.474514 118.914 180.000 C 9 4 3 1.337717 126.850 180.000 H 10 9 4 1.085329 122.557 0.000 H 9 4 3 1.088463 114.452 0.000 H 10 9 4 1.084373 121.233 180.000 C 1 2 3 1.474514 123.344 180.000 H 14 1 2 1.088463 114.452 180.000 C 14 1 2 1.337717 126.850 0.000 H 16 14 1 1.085329 122.557 0.000 H 16 14 1 1.084373 121.233 180.000 C 5 4 3 1.389556 120.750 0.000 H 19 5 4 1.085457 119.569 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.659573 0.000 0.000 C 2 1 0 2.625931 120.750 0.000 C 3 2 1 2.662555 121.507 0.000 C 4 3 2 2.659573 117.743 0.000 H 2 1 3 2.047624 119.853 180.000 H 3 2 1 2.051256 119.569 180.000 H 5 4 3 2.047624 119.853 180.000 C 4 3 2 2.786482 118.914 180.000 C 9 4 3 2.527968 126.850 180.000 H 10 9 4 2.051015 122.557 0.000 H 9 4 3 2.056937 114.452 0.000 H 10 9 4 2.049208 121.233 180.000 C 1 2 3 2.786482 123.344 180.000 H 14 1 2 2.056937 114.452 180.000 C 14 1 2 2.527968 126.850 0.000 H 16 14 1 2.051015 122.557 0.000 H 16 14 1 2.049208 121.233 180.000 C 5 4 3 2.625931 120.750 0.000 H 19 5 4 2.051256 119.569 180.000 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.444e-03 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.003 sec Total time needed ... 0.011 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.21 (64.58%) Average number of basis functions per batch ... 75.79 (68.90%) Average number of large shells per batch ... 34.06 (75.34%) Average number of large basis fcns per batch ... 58.31 (76.93%) Time for grid setup = 0.836 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6655611883 0.000000000000 0.00010314 0.00000723 0.0008444 0.7000 1 -384.6655623246 -0.000001136312 0.00010636 0.00000668 0.0006540 0.7000 ***Turning on DIIS*** 2 -384.6655631830 -0.000000858406 0.00029376 0.00001789 0.0004829 0.0000 3 -384.6655653086 -0.000002125642 0.00002941 0.00000240 0.0000385 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84420 ( 1.2 sec) Reduced shell lists constructed in 2.4 sec Total number of grid points ... 84420 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.83 (66.90%) Average number of basis functions per batch ... 78.14 (71.04%) Average number of large shells per batch ... 36.12 (77.14%) Average number of large basis fcns per batch ... 61.55 (78.77%) Final grid set up in 3.8 sec Final integration ... done ( 4.0 sec) Change in XC energy ... -0.001027044 Integrated number of electrons ... 69.999076310 Previous integrated no of electrons ... 69.996299082 Total Energy : -384.66659236 Eh -10467.04724 eV Last Energy change ... -9.3515e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.3788e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 23 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666592362 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000240777 -0.000334133 -0.000000217 2 C : 0.000080735 0.000151957 0.000000018 3 C : 0.000181011 -0.000082501 0.000000053 4 C : -0.000240777 0.000334133 -0.000000076 5 C : -0.000080739 -0.000151953 0.000000031 6 H : 0.000023616 0.000014283 0.000000040 7 H : -0.000015397 0.000029323 -0.000000007 8 H : -0.000023619 -0.000014284 -0.000000005 9 C : 0.000309417 -0.000393222 -0.000000015 10 C : 0.000067191 0.000450135 0.000000019 11 H : -0.000110669 0.000019628 0.000000001 12 H : -0.000047544 0.000106919 0.000000002 13 H : -0.000070046 -0.000044857 -0.000000008 14 C : -0.000309422 0.000393223 -0.000000046 15 H : 0.000047545 -0.000106919 0.000000044 16 C : -0.000067195 -0.000450135 0.000000071 17 H : 0.000110667 -0.000019626 0.000000000 18 H : 0.000070044 0.000044857 -0.000000028 19 C : -0.000181012 0.000082501 0.000000135 20 H : 0.000015394 -0.000029321 -0.000000022 Norm of the cartesian gradient ... 0.001209464 RMS gradient ... 0.000156141 MAX gradient ... 0.000450135 ------- TIMINGS ------- Total SCF gradient time ... 31.634 sec One electron gradient ... 0.188 sec Prescreening matrices ... 0.016 sec Two electron gradient ... 9.337 sec XC-gradient ... 21.505 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666592362 Eh Current gradient norm .... 0.001209464 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999991162 Lowest eigenvalues of augmented Hessian: -0.000003459 0.011552480 0.011552480 0.015988685 0.016692345 Length of the computed step .... 0.004204334 The final length of the internal step .... 0.004204334 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0018228746 RMS(Int)= 0.0000008045 Iter 1: RMS(Cart)= 0.0000013603 RMS(Int)= 0.0000000097 Iter 2: RMS(Cart)= 0.0000000021 RMS(Int)= 0.0000000097 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00005475 0.00000500 NO RMS gradient 0.00009505 0.00010000 YES MAX gradient 0.00032057 0.00030000 NO RMS step 0.00047006 0.00200000 YES MAX step 0.00161220 0.00400000 YES .................................................... Max(Bonds) 0.0004 Max(Angles) 0.09 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4074 -0.000173 0.0002 1.4076 2. B(C 2,C 1) 1.3896 -0.000053 0.0000 1.3896 3. B(C 3,C 2) 1.4090 -0.000159 0.0002 1.4092 4. B(C 4,C 3) 1.4074 -0.000173 0.0002 1.4076 5. B(H 5,C 1) 1.0836 -0.000028 0.0001 1.0836 6. B(H 6,C 2) 1.0855 -0.000030 0.0001 1.0855 7. B(H 7,C 4) 1.0836 -0.000028 0.0001 1.0836 8. B(C 8,C 3) 1.4745 0.000111 -0.0004 1.4742 9. B(C 9,C 8) 1.3377 -0.000051 0.0000 1.3377 10. B(H 10,C 9) 1.0853 -0.000061 0.0002 1.0855 11. B(H 11,C 8) 1.0885 -0.000059 0.0002 1.0886 12. B(H 12,C 9) 1.0844 -0.000006 0.0000 1.0844 13. B(C 13,C 0) 1.4745 0.000111 -0.0004 1.4742 14. B(H 14,C 13) 1.0885 -0.000059 0.0002 1.0886 15. B(C 15,C 13) 1.3377 -0.000051 0.0000 1.3377 16. B(H 16,C 15) 1.0853 -0.000061 0.0002 1.0855 17. B(H 17,C 15) 1.0844 -0.000006 0.0000 1.0844 18. B(C 18,C 4) 1.3896 -0.000053 0.0000 1.3896 19. B(C 18,C 0) 1.4090 -0.000159 0.0002 1.4092 20. B(H 19,C 18) 1.0855 -0.000030 0.0001 1.0855 21. A(C 13,C 0,C 18) 118.91 0.000038 -0.01 118.90 22. A(C 1,C 0,C 13) 123.34 -0.000098 0.03 123.37 23. A(C 1,C 0,C 18) 117.74 0.000060 -0.02 117.73 24. A(C 2,C 1,H 5) 119.40 0.000004 -0.00 119.39 25. A(C 0,C 1,C 2) 120.75 0.000072 -0.02 120.73 26. A(C 0,C 1,H 5) 119.85 -0.000075 0.02 119.88 27. A(C 1,C 2,H 6) 119.57 0.000011 -0.00 119.57 28. A(C 3,C 2,H 6) 118.92 0.000121 -0.04 118.89 29. A(C 1,C 2,C 3) 121.51 -0.000132 0.04 121.55 30. A(C 2,C 3,C 4) 117.74 0.000060 -0.02 117.73 31. A(C 4,C 3,C 8) 123.34 -0.000098 0.03 123.37 32. A(C 2,C 3,C 8) 118.91 0.000038 -0.01 118.90 33. A(C 3,C 4,C 18) 120.75 0.000072 -0.02 120.73 34. A(H 7,C 4,C 18) 119.40 0.000004 -0.00 119.39 35. A(C 3,C 4,H 7) 119.85 -0.000075 0.02 119.88 36. A(C 9,C 8,H 11) 118.70 0.000257 -0.08 118.62 37. A(C 3,C 8,H 11) 114.45 0.000064 -0.02 114.43 38. A(C 3,C 8,C 9) 126.85 -0.000321 0.09 126.94 39. A(C 8,C 9,H 12) 121.23 -0.000138 0.05 121.28 40. A(C 8,C 9,H 10) 122.56 -0.000032 0.01 122.57 41. A(H 10,C 9,H 12) 116.21 0.000171 -0.06 116.15 42. A(H 14,C 13,C 15) 118.70 0.000257 -0.08 118.62 43. A(C 0,C 13,C 15) 126.85 -0.000321 0.09 126.94 44. A(C 0,C 13,H 14) 114.45 0.000064 -0.02 114.43 45. A(H 16,C 15,H 17) 116.21 0.000171 -0.06 116.15 46. A(C 13,C 15,H 17) 121.23 -0.000138 0.05 121.28 47. A(C 13,C 15,H 16) 122.56 -0.000032 0.01 122.57 48. A(C 4,C 18,H 19) 119.57 0.000011 -0.00 119.57 49. A(C 0,C 18,H 19) 118.92 0.000121 -0.04 118.89 50. A(C 0,C 18,C 4) 121.51 -0.000132 0.04 121.55 51. D(C 2,C 1,C 0,C 13) -180.00 0.000000 -0.00 -180.00 52. D(H 5,C 1,C 0,C 13) -0.00 -0.000000 -0.00 -0.00 53. D(C 2,C 1,C 0,C 18) -0.00 -0.000000 0.00 0.00 54. D(C 3,C 2,C 1,H 5) -180.00 0.000000 -0.00 -180.00 55. D(H 6,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 56. D(C 3,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 57. D(C 4,C 3,C 2,C 1) 0.00 0.000000 -0.00 -0.00 58. D(C 8,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 59. D(C 4,C 3,C 2,H 6) -180.00 0.000000 -0.00 -180.00 60. D(C 18,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 61. D(H 7,C 4,C 3,C 8) -0.00 0.000000 -0.00 -0.00 62. D(H 7,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 63. D(C 9,C 8,C 3,C 4) -0.00 -0.000000 0.00 0.00 64. D(C 9,C 8,C 3,C 2) -180.00 0.000000 -0.00 -180.00 65. D(H 11,C 8,C 3,C 2) 0.00 0.000000 -0.00 -0.00 66. D(H 12,C 9,C 8,C 3) -180.00 0.000000 -0.00 -180.00 67. D(H 10,C 9,C 8,H 11) 180.00 0.000000 -0.00 180.00 68. D(H 10,C 9,C 8,C 3) -0.00 -0.000000 0.00 0.00 69. D(C 15,C 13,C 0,C 1) -0.00 0.000000 -0.00 -0.00 70. D(H 14,C 13,C 0,C 18) 0.00 0.000000 -0.00 -0.00 71. D(H 14,C 13,C 0,C 1) 180.00 -0.000000 0.00 180.00 72. D(H 17,C 15,C 13,C 0) -180.00 0.000000 -0.00 -180.00 73. D(H 16,C 15,C 13,H 14) -180.00 0.000000 -0.00 -180.00 74. D(H 16,C 15,C 13,C 0) -0.00 -0.000000 0.00 0.00 75. D(H 19,C 18,C 4,C 3) -180.00 0.000000 -0.00 -180.00 76. D(C 0,C 18,C 4,H 7) 180.00 -0.000000 0.00 180.00 77. D(C 0,C 18,C 4,C 3) -0.00 -0.000000 0.00 0.00 78. D(H 19,C 18,C 0,C 1) -180.00 0.000000 -0.00 -180.00 79. D(C 4,C 18,C 0,C 13) 180.00 -0.000000 0.00 180.00 80. D(C 4,C 18,C 0,C 1) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253571 0.673469 0.000008 C -1.188144 -0.732585 0.000005 C 0.038041 -1.386328 0.000003 C 1.253571 -0.673469 0.000003 C 1.188144 0.732585 0.000001 H -2.101625 -1.315448 0.000001 H 0.066511 -2.471479 0.000003 H 2.101625 1.315448 -0.000001 C 2.520998 -1.426286 0.000000 C 3.758239 -0.917634 -0.000004 H 3.950883 0.150620 -0.000005 H 2.402019 -2.508384 0.000000 H 4.631361 -1.560692 -0.000005 C -2.520998 1.426286 0.000003 H -2.402019 2.508384 0.000001 C -3.758239 0.917634 -0.000006 H -3.950883 -0.150621 -0.000008 H -4.631361 1.560692 -0.000006 C -0.038041 1.386328 0.000002 H -0.066511 2.471479 0.000004 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368952 1.272697 0.000014 1 C 6.0000 0 12.011 -2.245309 -1.384413 0.000010 2 C 6.0000 0 12.011 0.071888 -2.619831 0.000006 3 C 6.0000 0 12.011 2.368952 -1.272697 0.000006 4 C 6.0000 0 12.011 2.245309 1.384413 0.000003 5 H 1.0000 0 1.008 -3.971572 -2.485885 0.000001 6 H 1.0000 0 1.008 0.125690 -4.670509 0.000006 7 H 1.0000 0 1.008 3.971572 2.485885 -0.000002 8 C 6.0000 0 12.011 4.764089 -2.695342 0.000000 9 C 6.0000 0 12.011 7.102179 -1.734111 -0.000007 10 H 1.0000 0 1.008 7.466231 0.284637 -0.000010 11 H 1.0000 0 1.008 4.539246 -4.740250 0.000001 12 H 1.0000 0 1.008 8.752173 -2.949337 -0.000010 13 C 6.0000 0 12.011 -4.764089 2.695342 0.000006 14 H 1.0000 0 1.008 -4.539246 4.740250 0.000002 15 C 6.0000 0 12.011 -7.102179 1.734111 -0.000011 16 H 1.0000 0 1.008 -7.466231 -0.284637 -0.000014 17 H 1.0000 0 1.008 -8.752173 2.949337 -0.000012 18 C 6.0000 0 12.011 -0.071888 2.619831 0.000004 19 H 1.0000 0 1.008 -0.125690 4.670509 0.000007 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407576 0.000 0.000 C 2 1 0 1.389571 120.729 0.000 C 3 2 1 1.409142 121.546 0.000 C 4 3 2 1.407576 117.726 0.000 H 2 1 3 1.083595 119.876 180.000 H 3 2 1 1.085525 119.567 180.000 H 5 4 3 1.083595 119.876 180.000 C 4 3 2 1.474146 118.901 180.000 C 9 4 3 1.337719 126.942 180.000 H 10 9 4 1.085486 122.571 0.000 H 9 4 3 1.088619 114.435 0.000 H 10 9 4 1.084373 121.280 180.000 C 1 2 3 1.474146 123.373 180.000 H 14 1 2 1.088619 114.435 180.000 C 14 1 2 1.337719 126.942 0.000 H 16 14 1 1.085486 122.571 0.000 H 16 14 1 1.084373 121.280 180.000 C 5 4 3 1.389571 120.729 0.000 H 19 5 4 1.085525 119.567 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.659985 0.000 0.000 C 2 1 0 2.625959 120.729 0.000 C 3 2 1 2.662944 121.546 0.000 C 4 3 2 2.659985 117.726 0.000 H 2 1 3 2.047737 119.876 180.000 H 3 2 1 2.051384 119.567 180.000 H 5 4 3 2.047737 119.876 180.000 C 4 3 2 2.785785 118.901 180.000 C 9 4 3 2.527970 126.942 180.000 H 10 9 4 2.051311 122.571 0.000 H 9 4 3 2.057232 114.435 0.000 H 10 9 4 2.049208 121.280 180.000 C 1 2 3 2.785785 123.373 180.000 H 14 1 2 2.057232 114.435 180.000 C 14 1 2 2.527970 126.942 0.000 H 16 14 1 2.051311 122.571 0.000 H 16 14 1 2.049208 121.280 180.000 C 5 4 3 2.625959 120.729 0.000 H 19 5 4 2.051384 119.567 180.000 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.009 sec Time for construction of square roots ... 0.003 sec Total time needed ... 0.012 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.20 (64.57%) Average number of basis functions per batch ... 75.78 (68.89%) Average number of large shells per batch ... 34.06 (75.35%) Average number of large basis fcns per batch ... 58.29 (76.92%) Time for grid setup = 0.842 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6655827400 0.000000000000 0.00008473 0.00000594 0.0006905 0.7000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84420 ( 1.2 sec) Reduced shell lists constructed in 2.4 sec Total number of grid points ... 84420 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.81 (66.87%) Average number of basis functions per batch ... 78.12 (71.01%) Average number of large shells per batch ... 36.11 (77.14%) Average number of large basis fcns per batch ... 61.54 (78.78%) Final grid set up in 3.8 sec Final integration ... done ( 4.0 sec) Change in XC energy ... -0.001009816 Integrated number of electrons ... 69.999076729 Previous integrated no of electrons ... 69.996355118 Total Energy : -384.66659332 Eh -10467.04727 eV Last Energy change ... -7.5946e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 8.7519e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 15 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666593316 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000483377 -0.000024682 0.000003553 2 C : 0.000024678 -0.000190484 0.000000246 3 C : 0.000000836 0.000040716 -0.000000770 4 C : 0.000483378 0.000024657 0.000001062 5 C : -0.000024644 0.000190477 -0.000000544 6 H : 0.000047636 -0.000106066 -0.000000577 7 H : 0.000076700 -0.000018846 0.000000043 8 H : -0.000047632 0.000106066 -0.000000248 9 C : -0.000154951 0.000520868 0.000000779 10 C : 0.000060420 -0.000230536 -0.000001062 11 H : 0.000118420 0.000100977 -0.000000122 12 H : -0.000045072 -0.000014871 0.000000007 13 H : -0.000052910 -0.000041969 -0.000000065 14 C : 0.000154926 -0.000520860 0.000002351 15 H : 0.000045071 0.000014872 -0.000000306 16 C : -0.000060414 0.000230536 -0.000002890 17 H : -0.000118418 -0.000100977 -0.000000153 18 H : 0.000052906 0.000041969 0.000000028 19 C : -0.000000870 -0.000040676 -0.000001773 20 H : -0.000076704 0.000018839 0.000000206 Norm of the cartesian gradient ... 0.001162514 RMS gradient ... 0.000150080 MAX gradient ... 0.000520868 ------- TIMINGS ------- Total SCF gradient time ... 33.289 sec One electron gradient ... 0.196 sec Prescreening matrices ... 0.016 sec Two electron gradient ... 9.493 sec XC-gradient ... 22.986 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666593316 Eh Current gradient norm .... 0.001162514 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999997331 Lowest eigenvalues of augmented Hessian: -0.000005667 0.011552465 0.011552486 0.015988735 0.016692393 Length of the computed step .... 0.002310203 The final length of the internal step .... 0.002310203 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0014858325 RMS(Int)= 0.0000005037 Iter 1: RMS(Cart)= 0.0000009578 RMS(Int)= 0.0000000402 Iter 2: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000402 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00000095 0.00000500 YES RMS gradient 0.00027776 0.00010000 NO MAX gradient 0.00097977 0.00030000 NO RMS step 0.00025829 0.00200000 YES MAX step 0.00092760 0.00400000 YES .................................................... Max(Bonds) 0.0001 Max(Angles) 0.05 Max(Dihed) 0.00 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4076 0.000075 0.0000 1.4076 2. B(C 2,C 1) 1.3896 0.000042 0.0000 1.3896 3. B(C 3,C 2) 1.4092 0.000188 -0.0000 1.4091 4. B(C 4,C 3) 1.4076 0.000075 0.0000 1.4076 5. B(H 5,C 1) 1.0836 0.000017 0.0000 1.0836 6. B(H 6,C 2) 1.0855 0.000021 -0.0000 1.0855 7. B(H 7,C 4) 1.0836 0.000017 0.0000 1.0836 8. B(C 8,C 3) 1.4742 -0.000186 0.0001 1.4743 9. B(C 9,C 8) 1.3377 -0.000045 0.0000 1.3378 10. B(H 10,C 9) 1.0855 0.000066 -0.0000 1.0855 11. B(H 11,C 8) 1.0886 0.000057 -0.0000 1.0886 12. B(H 12,C 9) 1.0844 0.000003 0.0000 1.0844 13. B(C 13,C 0) 1.4742 -0.000186 0.0001 1.4743 14. B(H 14,C 13) 1.0886 0.000057 -0.0000 1.0886 15. B(C 15,C 13) 1.3377 -0.000045 0.0000 1.3378 16. B(H 16,C 15) 1.0855 0.000066 -0.0000 1.0855 17. B(H 17,C 15) 1.0844 0.000003 0.0000 1.0844 18. B(C 18,C 4) 1.3896 0.000042 0.0000 1.3896 19. B(C 18,C 0) 1.4092 0.000188 -0.0000 1.4091 20. B(H 19,C 18) 1.0855 0.000021 -0.0000 1.0855 21. A(C 13,C 0,C 18) 118.90 -0.000744 0.04 118.94 22. A(C 1,C 0,C 13) 123.37 0.000816 -0.04 123.33 23. A(C 1,C 0,C 18) 117.73 -0.000072 0.00 117.73 24. A(C 2,C 1,H 5) 119.39 0.000022 -0.00 119.39 25. A(C 0,C 1,C 2) 120.73 -0.000208 0.01 120.74 26. A(C 0,C 1,H 5) 119.88 0.000186 -0.01 119.87 27. A(C 1,C 2,H 6) 119.57 -0.000097 0.00 119.57 28. A(C 3,C 2,H 6) 118.89 -0.000182 0.01 118.90 29. A(C 1,C 2,C 3) 121.55 0.000279 -0.02 121.53 30. A(C 2,C 3,C 4) 117.73 -0.000072 0.00 117.73 31. A(C 4,C 3,C 8) 123.37 0.000816 -0.04 123.33 32. A(C 2,C 3,C 8) 118.90 -0.000744 0.04 118.94 33. A(C 3,C 4,C 18) 120.73 -0.000208 0.01 120.74 34. A(H 7,C 4,C 18) 119.39 0.000022 -0.00 119.39 35. A(C 3,C 4,H 7) 119.88 0.000186 -0.01 119.87 36. A(C 9,C 8,H 11) 118.62 -0.000413 0.02 118.65 37. A(C 3,C 8,H 11) 114.43 -0.000567 0.03 114.47 38. A(C 3,C 8,C 9) 126.94 0.000980 -0.05 126.89 39. A(C 8,C 9,H 12) 121.28 -0.000254 0.01 121.29 40. A(C 8,C 9,H 10) 122.57 0.000241 -0.01 122.56 41. A(H 10,C 9,H 12) 116.15 0.000014 0.00 116.15 42. A(H 14,C 13,C 15) 118.62 -0.000413 0.02 118.65 43. A(C 0,C 13,C 15) 126.94 0.000980 -0.05 126.89 44. A(C 0,C 13,H 14) 114.43 -0.000567 0.03 114.47 45. A(H 16,C 15,H 17) 116.15 0.000014 0.00 116.15 46. A(C 13,C 15,H 17) 121.28 -0.000254 0.01 121.29 47. A(C 13,C 15,H 16) 122.57 0.000241 -0.01 122.56 48. A(C 4,C 18,H 19) 119.57 -0.000097 0.00 119.57 49. A(C 0,C 18,H 19) 118.89 -0.000182 0.01 118.90 50. A(C 0,C 18,C 4) 121.55 0.000279 -0.02 121.53 51. D(C 2,C 1,C 0,C 13) 180.00 -0.000003 0.00 180.00 52. D(H 5,C 1,C 0,C 13) -0.00 -0.000001 0.00 0.00 53. D(C 2,C 1,C 0,C 18) 0.00 0.000001 -0.00 -0.00 54. D(C 3,C 2,C 1,H 5) 180.00 -0.000002 0.00 180.00 55. D(H 6,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 56. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 57. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 58. D(C 8,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 59. D(C 4,C 3,C 2,H 6) 180.00 -0.000000 0.00 180.00 60. D(C 18,C 4,C 3,C 2) 0.00 0.000000 -0.00 -0.00 61. D(H 7,C 4,C 3,C 8) -0.00 -0.000001 0.00 0.00 62. D(H 7,C 4,C 3,C 2) -180.00 0.000001 -0.00 -180.00 63. D(C 9,C 8,C 3,C 4) 0.00 -0.000000 0.00 0.00 64. D(C 9,C 8,C 3,C 2) 180.00 -0.000002 0.00 180.00 65. D(H 11,C 8,C 3,C 2) -0.00 -0.000001 0.00 0.00 66. D(H 12,C 9,C 8,C 3) 180.00 0.000000 -0.00 180.00 67. D(H 10,C 9,C 8,H 11) 180.00 -0.000001 0.00 180.00 68. D(H 10,C 9,C 8,C 3) 0.00 0.000000 -0.00 -0.00 69. D(C 15,C 13,C 0,C 1) -0.00 -0.000004 0.00 0.00 70. D(H 14,C 13,C 0,C 18) -0.00 -0.000003 0.00 0.00 71. D(H 14,C 13,C 0,C 1) -180.00 0.000001 0.00 -180.00 72. D(H 17,C 15,C 13,C 0) 180.00 -0.000000 0.00 180.00 73. D(H 16,C 15,C 13,H 14) 180.00 -0.000002 0.00 180.00 74. D(H 16,C 15,C 13,C 0) 0.00 0.000002 -0.00 -0.00 75. D(H 19,C 18,C 4,C 3) 180.00 -0.000000 0.00 180.00 76. D(C 0,C 18,C 4,H 7) -180.00 -0.000000 0.00 -180.00 77. D(C 0,C 18,C 4,C 3) 0.00 0.000000 -0.00 -0.00 78. D(H 19,C 18,C 0,C 1) -180.00 -0.000000 0.00 -180.00 79. D(C 4,C 18,C 0,C 13) -180.00 0.000003 -0.00 -180.00 80. D(C 4,C 18,C 0,C 1) -0.00 -0.000001 0.00 0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253096 0.674286 -0.000073 C -1.188470 -0.731824 -0.000070 C 0.037231 -1.386528 -0.000056 C 1.253096 -0.674286 -0.000037 C 1.188470 0.731824 -0.000031 H -2.102396 -1.313990 -0.000058 H 0.064947 -2.471696 -0.000058 H 2.102396 1.313990 -0.000005 C 2.520767 -1.426976 0.000002 C 3.757497 -0.916962 0.000063 H 3.948728 0.151515 0.000085 H 2.402541 -2.509130 -0.000011 H 4.631450 -1.558903 0.000089 C -2.520767 1.426976 -0.000034 H -2.402541 2.509130 -0.000056 C -3.757497 0.916962 0.000086 H -3.948728 -0.151515 0.000144 H -4.631450 1.558903 0.000106 C -0.037231 1.386528 -0.000045 H -0.064947 2.471696 -0.000044 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368054 1.274241 -0.000137 1 C 6.0000 0 12.011 -2.245925 -1.382974 -0.000132 2 C 6.0000 0 12.011 0.070357 -2.620208 -0.000105 3 C 6.0000 0 12.011 2.368054 -1.274241 -0.000070 4 C 6.0000 0 12.011 2.245925 1.382974 -0.000058 5 H 1.0000 0 1.008 -3.973029 -2.483129 -0.000109 6 H 1.0000 0 1.008 0.122734 -4.670918 -0.000109 7 H 1.0000 0 1.008 3.973029 2.483129 -0.000009 8 C 6.0000 0 12.011 4.763652 -2.696646 0.000004 9 C 6.0000 0 12.011 7.100777 -1.732841 0.000119 10 H 1.0000 0 1.008 7.462159 0.286328 0.000161 11 H 1.0000 0 1.008 4.540232 -4.741660 -0.000021 12 H 1.0000 0 1.008 8.752342 -2.945956 0.000167 13 C 6.0000 0 12.011 -4.763652 2.696646 -0.000064 14 H 1.0000 0 1.008 -4.540232 4.741660 -0.000106 15 C 6.0000 0 12.011 -7.100777 1.732841 0.000163 16 H 1.0000 0 1.008 -7.462159 -0.286328 0.000271 17 H 1.0000 0 1.008 -8.752342 2.945956 0.000201 18 C 6.0000 0 12.011 -0.070357 2.620208 -0.000084 19 H 1.0000 0 1.008 -0.122734 4.670918 -0.000082 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407595 0.000 0.000 C 2 1 0 1.389596 120.740 0.000 C 3 2 1 1.409119 121.530 0.000 C 4 3 2 1.407595 117.730 0.000 H 2 1 3 1.083595 119.865 179.999 H 3 2 1 1.085522 119.572 180.000 H 5 4 3 1.083595 119.865 179.999 C 4 3 2 1.474290 118.939 179.999 C 9 4 3 1.337765 126.889 180.002 H 10 9 4 1.085456 122.558 0.000 H 9 4 3 1.088593 114.465 0.000 H 10 9 4 1.084381 121.291 180.000 C 1 2 3 1.474290 123.332 180.003 H 14 1 2 1.088593 114.465 180.001 C 14 1 2 1.337765 126.889 0.000 H 16 14 1 1.085456 122.558 0.000 H 16 14 1 1.084381 121.291 180.000 C 5 4 3 1.389596 120.740 0.000 H 19 5 4 1.085522 119.572 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.660020 0.000 0.000 C 2 1 0 2.626007 120.740 0.000 C 3 2 1 2.662900 121.530 0.000 C 4 3 2 2.660020 117.730 0.000 H 2 1 3 2.047737 119.865 179.999 H 3 2 1 2.051378 119.572 180.000 H 5 4 3 2.047737 119.865 179.999 C 4 3 2 2.786059 118.939 179.999 C 9 4 3 2.528057 126.889 180.002 H 10 9 4 2.051254 122.558 0.000 H 9 4 3 2.057183 114.465 0.000 H 10 9 4 2.049222 121.291 180.000 C 1 2 3 2.786059 123.332 180.003 H 14 1 2 2.057183 114.465 180.001 C 14 1 2 2.528057 126.889 0.000 H 16 14 1 2.051254 122.558 0.000 H 16 14 1 2.049222 121.291 180.000 C 5 4 3 2.626007 120.740 0.000 H 19 5 4 2.051378 119.572 180.000 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.003 sec Total time needed ... 0.011 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.21 (64.58%) Average number of basis functions per batch ... 75.79 (68.90%) Average number of large shells per batch ... 34.05 (75.32%) Average number of large basis fcns per batch ... 58.29 (76.90%) Time for grid setup = 0.853 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6655608790 0.000000000000 0.00005802 0.00000444 0.0004885 0.7000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84420 ( 1.1 sec) Reduced shell lists constructed in 2.4 sec Total number of grid points ... 84420 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.81 (66.88%) Average number of basis functions per batch ... 78.12 (71.02%) Average number of large shells per batch ... 36.12 (77.15%) Average number of large basis fcns per batch ... 61.55 (78.78%) Final grid set up in 3.7 sec Final integration ... done ( 4.2 sec) Change in XC energy ... -0.001085240 Integrated number of electrons ... 69.999075402 Previous integrated no of electrons ... 69.996298628 Total Energy : -384.66664653 Eh -10467.04872 eV Last Energy change ... -4.1088e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 5.9325e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 15 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666646530 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000251547 0.000155090 -0.000019518 2 C : -0.000014469 0.000036712 -0.000003917 3 C : 0.000011283 -0.000046124 -0.000000706 4 C : -0.000251541 -0.000155070 -0.000005265 5 C : 0.000014448 -0.000036713 0.000003615 6 H : -0.000027159 0.000020677 0.000001777 7 H : -0.000034126 -0.000003432 -0.000000296 8 H : 0.000027156 -0.000020676 0.000002530 9 C : 0.000199085 -0.000324919 -0.000012188 10 C : 0.000044404 0.000345763 0.000016967 11 H : -0.000139068 0.000077137 0.000002193 12 H : 0.000061083 0.000042153 -0.000001221 13 H : 0.000057873 0.000119074 0.000002401 14 C : -0.000199079 0.000324907 -0.000033084 15 H : -0.000061082 -0.000042151 -0.000001645 16 C : -0.000044402 -0.000345753 0.000035933 17 H : 0.000139062 -0.000077135 0.000005527 18 H : -0.000057873 -0.000119070 0.000001826 19 C : -0.000011284 0.000046101 0.000005179 20 H : 0.000034125 0.000003436 -0.000000089 Norm of the cartesian gradient ... 0.000905753 RMS gradient ... 0.000116932 MAX gradient ... 0.000345763 ------- TIMINGS ------- Total SCF gradient time ... 34.727 sec One electron gradient ... 0.208 sec Prescreening matrices ... 0.017 sec Two electron gradient ... 9.458 sec XC-gradient ... 24.433 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666646530 Eh Current gradient norm .... 0.000905753 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999992867 Lowest eigenvalues of augmented Hessian: -0.000002699 0.011552478 0.011564009 0.015992209 0.016694755 Length of the computed step .... 0.003777164 The final length of the internal step .... 0.003777164 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0020260107 RMS(Int)= 0.0000011584 Iter 1: RMS(Cart)= 0.0000020720 RMS(Int)= 0.0000006946 Iter 2: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000006946 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00005321 0.00000500 NO RMS gradient 0.00025019 0.00010000 NO MAX gradient 0.00087055 0.00030000 NO RMS step 0.00042230 0.00200000 YES MAX step 0.00194787 0.00400000 YES .................................................... Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.11 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4076 0.000057 -0.0001 1.4075 2. B(C 2,C 1) 1.3896 0.000017 -0.0000 1.3896 3. B(C 3,C 2) 1.4091 -0.000053 -0.0001 1.4091 4. B(C 4,C 3) 1.4076 0.000057 -0.0001 1.4075 5. B(H 5,C 1) 1.0836 0.000011 -0.0000 1.0836 6. B(H 6,C 2) 1.0855 0.000003 -0.0000 1.0855 7. B(H 7,C 4) 1.0836 0.000011 -0.0000 1.0836 8. B(C 8,C 3) 1.4743 0.000113 -0.0000 1.4743 9. B(C 9,C 8) 1.3378 0.000065 -0.0000 1.3378 10. B(H 10,C 9) 1.0855 -0.000009 -0.0000 1.0855 11. B(H 11,C 8) 1.0886 -0.000007 -0.0000 1.0886 12. B(H 12,C 9) 1.0844 -0.000001 -0.0000 1.0844 13. B(C 13,C 0) 1.4743 0.000113 -0.0000 1.4743 14. B(H 14,C 13) 1.0886 -0.000007 -0.0000 1.0886 15. B(C 15,C 13) 1.3378 0.000065 -0.0000 1.3378 16. B(H 16,C 15) 1.0855 -0.000009 -0.0000 1.0855 17. B(H 17,C 15) 1.0844 -0.000001 -0.0000 1.0844 18. B(C 18,C 4) 1.3896 0.000017 -0.0000 1.3896 19. B(C 18,C 0) 1.4091 -0.000053 -0.0001 1.4091 20. B(H 19,C 18) 1.0855 0.000003 -0.0000 1.0855 21. A(C 13,C 0,C 18) 118.94 0.000728 -0.02 118.92 22. A(C 1,C 0,C 13) 123.33 -0.000751 0.02 123.35 23. A(C 1,C 0,C 18) 117.73 0.000023 0.00 117.73 24. A(C 2,C 1,H 5) 119.39 -0.000028 0.00 119.40 25. A(C 0,C 1,C 2) 120.74 0.000202 -0.01 120.73 26. A(C 0,C 1,H 5) 119.87 -0.000173 0.01 119.87 27. A(C 1,C 2,H 6) 119.57 0.000037 0.00 119.57 28. A(C 3,C 2,H 6) 118.90 0.000187 -0.01 118.89 29. A(C 1,C 2,C 3) 121.53 -0.000224 0.01 121.53 30. A(C 2,C 3,C 4) 117.73 0.000023 0.00 117.73 31. A(C 4,C 3,C 8) 123.33 -0.000751 0.02 123.35 32. A(C 2,C 3,C 8) 118.94 0.000728 -0.02 118.92 33. A(C 3,C 4,C 18) 120.74 0.000202 -0.01 120.73 34. A(H 7,C 4,C 18) 119.39 -0.000028 0.00 119.40 35. A(C 3,C 4,H 7) 119.87 -0.000173 0.01 119.87 36. A(C 9,C 8,H 11) 118.65 0.000414 -0.01 118.63 37. A(C 3,C 8,H 11) 114.47 0.000457 -0.01 114.46 38. A(C 3,C 8,C 9) 126.89 -0.000871 0.02 126.91 39. A(C 8,C 9,H 12) 121.29 0.000172 0.00 121.29 40. A(C 8,C 9,H 10) 122.56 -0.000227 0.01 122.56 41. A(H 10,C 9,H 12) 116.15 0.000055 -0.01 116.14 42. A(H 14,C 13,C 15) 118.65 0.000414 -0.01 118.63 43. A(C 0,C 13,C 15) 126.89 -0.000871 0.02 126.91 44. A(C 0,C 13,H 14) 114.47 0.000457 -0.01 114.46 45. A(H 16,C 15,H 17) 116.15 0.000055 -0.01 116.14 46. A(C 13,C 15,H 17) 121.29 0.000172 0.00 121.29 47. A(C 13,C 15,H 16) 122.56 -0.000227 0.01 122.56 48. A(C 4,C 18,H 19) 119.57 0.000037 0.00 119.57 49. A(C 0,C 18,H 19) 118.90 0.000187 -0.01 118.89 50. A(C 0,C 18,C 4) 121.53 -0.000224 0.01 121.53 51. D(C 2,C 1,C 0,C 13) -180.00 0.000035 -0.05 -180.05 52. D(H 5,C 1,C 0,C 13) 0.00 0.000020 -0.03 -0.03 53. D(C 2,C 1,C 0,C 18) -0.00 -0.000006 0.01 0.01 54. D(C 3,C 2,C 1,H 5) -180.00 0.000022 -0.03 -180.03 55. D(H 6,C 2,C 1,C 0) -180.00 0.000002 -0.00 -180.00 56. D(C 3,C 2,C 1,C 0) 0.00 0.000008 -0.01 -0.01 57. D(C 4,C 3,C 2,C 1) 0.00 -0.000006 0.01 0.01 58. D(C 8,C 3,C 2,C 1) 180.00 -0.000023 0.04 180.04 59. D(C 4,C 3,C 2,H 6) -180.00 -0.000000 0.00 -180.00 60. D(C 18,C 4,C 3,C 2) -0.00 0.000004 -0.01 -0.01 61. D(H 7,C 4,C 3,C 8) 0.00 0.000010 -0.02 -0.02 62. D(H 7,C 4,C 3,C 2) 180.00 -0.000007 0.01 180.01 63. D(C 9,C 8,C 3,C 4) 0.00 0.000010 -0.03 -0.03 64. D(C 9,C 8,C 3,C 2) -180.00 0.000028 -0.06 -180.06 65. D(H 11,C 8,C 3,C 2) 0.00 0.000013 -0.04 -0.04 66. D(H 12,C 9,C 8,C 3) 180.00 -0.000004 0.00 180.00 67. D(H 10,C 9,C 8,H 11) -180.00 0.000010 -0.01 -180.01 68. D(H 10,C 9,C 8,C 3) -0.00 -0.000005 0.01 0.01 69. D(C 15,C 13,C 0,C 1) 0.00 0.000060 -0.11 -0.11 70. D(H 14,C 13,C 0,C 18) 0.00 0.000040 -0.10 -0.10 71. D(H 14,C 13,C 0,C 1) -180.00 -0.000001 -0.04 -180.04 72. D(H 17,C 15,C 13,C 0) 180.00 -0.000003 0.00 180.00 73. D(H 16,C 15,C 13,H 14) -180.00 0.000036 -0.04 -180.04 74. D(H 16,C 15,C 13,C 0) -0.00 -0.000027 0.03 0.03 75. D(H 19,C 18,C 4,C 3) -180.00 0.000000 0.00 -180.00 76. D(C 0,C 18,C 4,H 7) -180.00 0.000009 -0.01 -180.01 77. D(C 0,C 18,C 4,C 3) -0.00 -0.000002 0.00 0.00 78. D(H 19,C 18,C 0,C 1) -180.00 0.000001 -0.00 -180.00 79. D(C 4,C 18,C 0,C 13) 180.00 -0.000036 0.05 180.05 80. D(C 4,C 18,C 0,C 1) 0.00 0.000004 -0.00 -0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253242 0.673874 0.001586 C -1.188284 -0.732143 0.001634 C 0.037609 -1.386403 0.001434 C 1.253242 -0.673874 0.000963 C 1.188283 0.732143 0.000889 H -2.102000 -1.314601 0.001527 H 0.065743 -2.471546 0.001504 H 2.102000 1.314601 0.000360 C 2.520812 -1.426680 -0.000031 C 3.757763 -0.917289 -0.001642 H 3.949646 0.151045 -0.002293 H 2.402313 -2.508780 0.000369 H 4.631401 -1.559651 -0.002318 C -2.520813 1.426679 0.000714 H -2.402314 2.508780 0.001431 C -3.757762 0.917289 -0.002141 H -3.949643 -0.151044 -0.003654 H -4.631400 1.559651 -0.002590 C -0.037609 1.386403 0.001163 H -0.065743 2.471546 0.001093 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368331 1.273461 0.002998 1 C 6.0000 0 12.011 -2.245574 -1.383577 0.003089 2 C 6.0000 0 12.011 0.071072 -2.619973 0.002711 3 C 6.0000 0 12.011 2.368330 -1.273461 0.001820 4 C 6.0000 0 12.011 2.245573 1.383577 0.001680 5 H 1.0000 0 1.008 -3.972282 -2.484284 0.002886 6 H 1.0000 0 1.008 0.124238 -4.670635 0.002843 7 H 1.0000 0 1.008 3.972281 2.484284 0.000680 8 C 6.0000 0 12.011 4.763737 -2.696086 -0.000058 9 C 6.0000 0 12.011 7.101280 -1.733458 -0.003103 10 H 1.0000 0 1.008 7.463893 0.285440 -0.004332 11 H 1.0000 0 1.008 4.539801 -4.740999 0.000697 12 H 1.0000 0 1.008 8.752248 -2.947371 -0.004380 13 C 6.0000 0 12.011 -4.763738 2.696085 0.001350 14 H 1.0000 0 1.008 -4.539803 4.740998 0.002704 15 C 6.0000 0 12.011 -7.101278 1.733459 -0.004046 16 H 1.0000 0 1.008 -7.463888 -0.285438 -0.006906 17 H 1.0000 0 1.008 -8.752247 2.947371 -0.004895 18 C 6.0000 0 12.011 -0.071073 2.619973 0.002197 19 H 1.0000 0 1.008 -0.124239 4.670635 0.002066 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407517 0.000 0.000 C 2 1 0 1.389557 120.734 0.000 C 3 2 1 1.409064 121.535 0.000 C 4 3 2 1.407517 117.731 0.000 H 2 1 3 1.083575 119.871 180.018 H 3 2 1 1.085508 119.574 179.998 H 5 4 3 1.083575 119.871 180.010 C 4 3 2 1.474263 118.918 180.036 C 9 4 3 1.337733 126.912 179.943 H 10 9 4 1.085430 122.565 0.000 H 9 4 3 1.088570 114.456 359.960 H 10 9 4 1.084377 121.292 180.003 C 1 2 3 1.474263 123.351 179.950 H 14 1 2 1.088570 114.456 179.963 C 14 1 2 1.337733 126.912 359.892 H 16 14 1 1.085430 122.565 0.033 H 16 14 1 1.084377 121.292 180.003 C 5 4 3 1.389557 120.734 0.000 H 19 5 4 1.085508 119.574 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.659873 0.000 0.000 C 2 1 0 2.625933 120.734 0.000 C 3 2 1 2.662797 121.535 0.000 C 4 3 2 2.659872 117.731 0.000 H 2 1 3 2.047700 119.871 180.018 H 3 2 1 2.051352 119.574 179.998 H 5 4 3 2.047700 119.871 180.010 C 4 3 2 2.786008 118.918 180.036 C 9 4 3 2.527997 126.912 179.943 H 10 9 4 2.051204 122.565 0.000 H 9 4 3 2.057138 114.456 359.960 H 10 9 4 2.049215 121.292 180.003 C 1 2 3 2.786008 123.351 179.950 H 14 1 2 2.057138 114.456 179.963 C 14 1 2 2.527997 126.912 359.892 H 16 14 1 2.051204 122.565 0.033 H 16 14 1 2.049215 121.292 180.003 C 5 4 3 2.625933 120.734 0.000 H 19 5 4 2.051352 119.574 180.000 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.003 sec Total time needed ... 0.011 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.19 (64.56%) Average number of basis functions per batch ... 75.78 (68.89%) Average number of large shells per batch ... 34.05 (75.34%) Average number of large basis fcns per batch ... 58.29 (76.92%) Time for grid setup = 0.850 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6655685304 0.000000000000 0.00017610 0.00000617 0.0010353 0.7000 1 -384.6655696379 -0.000001107452 0.00016777 0.00000645 0.0008224 0.7000 ***Turning on DIIS*** **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.4 sec) # of grid points (after weights+screening) ... 84417 ( 1.7 sec) Reduced shell lists constructed in 2.9 sec Total number of grid points ... 84417 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.81 (66.88%) Average number of basis functions per batch ... 78.12 (71.02%) Average number of large shells per batch ... 36.12 (77.17%) Average number of large basis fcns per batch ... 61.55 (78.79%) Final grid set up in 5.0 sec Final integration ... done ( 4.5 sec) Change in XC energy ... -0.001088853 Integrated number of electrons ... 69.999075952 Previous integrated no of electrons ... 69.996325537 Total Energy : -384.66665938 Eh -10467.04907 eV Last Energy change ... -8.9428e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 4.6477e-04 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 20 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666659385 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000107321 -0.000116589 0.000084455 2 C : 0.000030946 0.000056017 0.000004254 3 C : 0.000064944 0.000006458 0.000000598 4 C : -0.000107309 0.000116674 0.000028192 5 C : -0.000030930 -0.000056016 0.000004828 6 H : 0.000013566 -0.000027361 -0.000019640 7 H : 0.000022996 0.000005660 0.000005024 8 H : -0.000013553 0.000027351 -0.000009543 9 C : 0.000122327 -0.000070463 0.000017657 10 C : 0.000035169 0.000137800 -0.000039863 11 H : -0.000036269 0.000039350 -0.000004937 12 H : 0.000022660 0.000058857 -0.000003513 13 H : 0.000014901 0.000060099 0.000000201 14 C : -0.000122366 0.000070283 0.000104866 15 H : -0.000022628 -0.000058843 -0.000027247 16 C : -0.000035182 -0.000137588 -0.000113853 17 H : 0.000036301 -0.000039343 -0.000010470 18 H : -0.000014935 -0.000060127 0.000015994 19 C : -0.000064974 -0.000006495 -0.000042093 20 H : -0.000022996 -0.000005650 0.000005317 Norm of the cartesian gradient ... 0.000456950 RMS gradient ... 0.000058992 MAX gradient ... 0.000137800 ------- TIMINGS ------- Total SCF gradient time ... 48.984 sec One electron gradient ... 0.188 sec Prescreening matrices ... 0.016 sec Two electron gradient ... 9.505 sec XC-gradient ... 38.501 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666659385 Eh Current gradient norm .... 0.000456950 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999954922 Lowest eigenvalues of augmented Hessian: -0.000002922 0.011552226 0.012859012 0.016345038 0.017025589 Length of the computed step .... 0.009495417 The final length of the internal step .... 0.009495417 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0050629814 RMS(Int)= 0.0000066736 Iter 1: RMS(Cart)= 0.0000142226 RMS(Int)= 0.0000033355 Iter 2: RMS(Cart)= 0.0000000583 RMS(Int)= 0.0000033354 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00001286 0.00000500 NO RMS gradient 0.00004348 0.00010000 YES MAX gradient 0.00013662 0.00030000 YES RMS step 0.00106162 0.00200000 YES MAX step 0.00453988 0.00400000 NO .................................................... Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.26 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4075 -0.000072 -0.0000 1.4075 2. B(C 2,C 1) 1.3896 -0.000014 -0.0000 1.3896 3. B(C 3,C 2) 1.4091 -0.000052 -0.0000 1.4091 4. B(C 4,C 3) 1.4075 -0.000072 -0.0000 1.4075 5. B(H 5,C 1) 1.0836 0.000003 -0.0000 1.0836 6. B(H 6,C 2) 1.0855 -0.000005 -0.0000 1.0855 7. B(H 7,C 4) 1.0836 0.000003 -0.0000 1.0836 8. B(C 8,C 3) 1.4743 0.000075 -0.0001 1.4742 9. B(C 9,C 8) 1.3378 -0.000004 -0.0000 1.3377 10. B(H 10,C 9) 1.0855 -0.000028 0.0000 1.0855 11. B(H 11,C 8) 1.0886 -0.000019 0.0000 1.0886 12. B(H 12,C 9) 1.0844 -0.000000 -0.0000 1.0844 13. B(C 13,C 0) 1.4743 0.000075 -0.0001 1.4742 14. B(H 14,C 13) 1.0886 -0.000019 0.0000 1.0886 15. B(C 15,C 13) 1.3378 -0.000004 -0.0000 1.3377 16. B(H 16,C 15) 1.0855 -0.000028 0.0000 1.0855 17. B(H 17,C 15) 1.0844 -0.000000 -0.0000 1.0844 18. B(C 18,C 4) 1.3896 -0.000014 -0.0000 1.3896 19. B(C 18,C 0) 1.4091 -0.000052 -0.0000 1.4091 20. B(H 19,C 18) 1.0855 -0.000005 -0.0000 1.0855 21. A(C 13,C 0,C 18) 118.92 0.000042 -0.02 118.89 22. A(C 1,C 0,C 13) 123.35 -0.000048 0.02 123.37 23. A(C 1,C 0,C 18) 117.73 0.000006 -0.00 117.73 24. A(C 2,C 1,H 5) 119.40 -0.000002 0.00 119.40 25. A(C 0,C 1,C 2) 120.73 0.000021 -0.01 120.72 26. A(C 0,C 1,H 5) 119.87 -0.000019 0.01 119.88 27. A(C 1,C 2,H 6) 119.57 -0.000003 0.00 119.58 28. A(C 3,C 2,H 6) 118.89 0.000030 -0.01 118.88 29. A(C 1,C 2,C 3) 121.53 -0.000027 0.01 121.55 30. A(C 2,C 3,C 4) 117.73 0.000006 -0.00 117.73 31. A(C 4,C 3,C 8) 123.35 -0.000048 0.02 123.37 32. A(C 2,C 3,C 8) 118.92 0.000042 -0.02 118.89 33. A(C 3,C 4,C 18) 120.73 0.000021 -0.01 120.72 34. A(H 7,C 4,C 18) 119.40 -0.000002 0.00 119.40 35. A(C 3,C 4,H 7) 119.87 -0.000019 0.01 119.88 36. A(C 9,C 8,H 11) 118.63 0.000064 -0.03 118.61 37. A(C 3,C 8,H 11) 114.46 0.000025 -0.01 114.45 38. A(C 3,C 8,C 9) 126.91 -0.000088 0.04 126.95 39. A(C 8,C 9,H 12) 121.29 -0.000002 0.01 121.30 40. A(C 8,C 9,H 10) 122.56 -0.000029 0.01 122.58 41. A(H 10,C 9,H 12) 116.14 0.000031 -0.02 116.13 42. A(H 14,C 13,C 15) 118.63 0.000063 -0.03 118.61 43. A(C 0,C 13,C 15) 126.91 -0.000088 0.04 126.95 44. A(C 0,C 13,H 14) 114.46 0.000025 -0.01 114.45 45. A(H 16,C 15,H 17) 116.14 0.000031 -0.02 116.13 46. A(C 13,C 15,H 17) 121.29 -0.000001 0.01 121.30 47. A(C 13,C 15,H 16) 122.56 -0.000029 0.01 122.58 48. A(C 4,C 18,H 19) 119.57 -0.000003 0.00 119.58 49. A(C 0,C 18,H 19) 118.89 0.000030 -0.01 118.88 50. A(C 0,C 18,C 4) 121.53 -0.000027 0.01 121.55 51. D(C 2,C 1,C 0,C 13) 179.95 -0.000092 0.17 180.12 52. D(H 5,C 1,C 0,C 13) -0.03 -0.000037 0.07 0.03 53. D(C 2,C 1,C 0,C 18) 0.01 0.000022 -0.04 -0.03 54. D(C 3,C 2,C 1,H 5) 179.97 -0.000070 0.12 180.09 55. D(H 6,C 2,C 1,C 0) 180.00 -0.000008 0.02 180.02 56. D(C 3,C 2,C 1,C 0) -0.01 -0.000015 0.02 0.01 57. D(C 4,C 3,C 2,C 1) 0.01 0.000010 -0.01 0.00 58. D(C 8,C 3,C 2,C 1) -179.96 0.000066 -0.13 -180.09 59. D(C 4,C 3,C 2,H 6) -180.00 0.000003 -0.00 -180.00 60. D(C 18,C 4,C 3,C 2) -0.01 -0.000012 0.02 0.01 61. D(H 7,C 4,C 3,C 8) -0.02 -0.000030 0.06 0.05 62. D(H 7,C 4,C 3,C 2) -179.99 0.000029 -0.06 -180.05 63. D(C 9,C 8,C 3,C 4) -0.03 -0.000008 0.03 -0.00 64. D(C 9,C 8,C 3,C 2) 179.94 -0.000068 0.15 180.10 65. D(H 11,C 8,C 3,C 2) -0.04 -0.000024 0.09 0.05 66. D(H 12,C 9,C 8,C 3) -180.00 0.000000 0.00 -179.99 67. D(H 10,C 9,C 8,H 11) 179.99 -0.000028 0.04 180.03 68. D(H 10,C 9,C 8,C 3) 0.01 0.000018 -0.03 -0.02 69. D(C 15,C 13,C 0,C 1) -0.11 -0.000137 0.26 0.15 70. D(H 14,C 13,C 0,C 18) -0.10 -0.000081 0.22 0.12 71. D(H 14,C 13,C 0,C 1) 179.96 0.000034 0.00 179.97 72. D(H 17,C 15,C 13,C 0) -180.00 -0.000028 0.04 -179.96 73. D(H 16,C 15,C 13,H 14) 179.96 -0.000097 0.14 180.10 74. D(H 16,C 15,C 13,C 0) 0.03 0.000080 -0.13 -0.09 75. D(H 19,C 18,C 4,C 3) -180.00 -0.000006 0.01 -179.99 76. D(C 0,C 18,C 4,H 7) 179.99 -0.000021 0.04 180.02 77. D(C 0,C 18,C 4,C 3) 0.00 0.000020 -0.04 -0.04 78. D(H 19,C 18,C 0,C 1) 180.00 0.000001 -0.00 180.00 79. D(C 4,C 18,C 0,C 13) -179.95 0.000085 -0.15 -180.10 80. D(C 4,C 18,C 0,C 1) -0.00 -0.000024 0.05 0.05 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253492 0.673382 -0.003229 C -1.188098 -0.732603 -0.003201 C 0.038075 -1.386267 -0.002789 C 1.253490 -0.673381 -0.002187 C 1.188096 0.732604 -0.001977 H -2.101529 -1.315471 -0.002141 H 0.066777 -2.471392 -0.003027 H 2.101528 1.315472 -0.000699 C 2.520868 -1.426249 0.000270 C 3.758153 -0.917762 0.002933 H 3.951009 0.150415 0.003227 H 2.402065 -2.508327 0.000602 H 4.631392 -1.560658 0.004496 C -2.520871 1.426249 -0.001110 H -2.402068 2.508326 -0.000858 C -3.758149 0.917761 0.003934 H -3.950999 -0.150416 0.005602 H -4.631392 1.560653 0.004398 C -0.038077 1.386269 -0.002087 H -0.066778 2.471393 -0.002156 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368802 1.272533 -0.006102 1 C 6.0000 0 12.011 -2.245223 -1.384446 -0.006049 2 C 6.0000 0 12.011 0.071953 -2.619716 -0.005270 3 C 6.0000 0 12.011 2.368799 -1.272530 -0.004133 4 C 6.0000 0 12.011 2.245220 1.384448 -0.003737 5 H 1.0000 0 1.008 -3.971392 -2.485927 -0.004047 6 H 1.0000 0 1.008 0.126193 -4.670344 -0.005720 7 H 1.0000 0 1.008 3.971388 2.485930 -0.001321 8 C 6.0000 0 12.011 4.763842 -2.695272 0.000509 9 C 6.0000 0 12.011 7.102018 -1.734352 0.005543 10 H 1.0000 0 1.008 7.466468 0.284249 0.006097 11 H 1.0000 0 1.008 4.539332 -4.740142 0.001137 12 H 1.0000 0 1.008 8.752231 -2.949273 0.008497 13 C 6.0000 0 12.011 -4.763848 2.695271 -0.002098 14 H 1.0000 0 1.008 -4.539339 4.740141 -0.001621 15 C 6.0000 0 12.011 -7.102010 1.734350 0.007435 16 H 1.0000 0 1.008 -7.466449 -0.284250 0.010586 17 H 1.0000 0 1.008 -8.752231 2.949264 0.008311 18 C 6.0000 0 12.011 -0.071956 2.619719 -0.003944 19 H 1.0000 0 1.008 -0.126195 4.670346 -0.004073 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407505 0.000 0.000 C 2 1 0 1.389524 120.725 0.000 C 3 2 1 1.409057 121.545 0.000 C 4 3 2 1.407505 117.730 0.000 H 2 1 3 1.083556 119.879 179.917 H 3 2 1 1.085504 119.577 180.015 H 5 4 3 1.083556 119.879 179.950 C 4 3 2 1.474131 118.895 179.909 C 9 4 3 1.337700 126.947 180.096 H 10 9 4 1.085447 122.575 0.000 H 9 4 3 1.088580 114.446 0.049 H 10 9 4 1.084372 121.298 180.006 C 1 2 3 1.474131 123.375 180.118 H 14 1 2 1.088580 114.446 179.967 C 14 1 2 1.337700 126.947 0.153 H 16 14 1 1.085447 122.575 359.907 H 16 14 1 1.084372 121.298 180.043 C 5 4 3 1.389524 120.725 0.000 H 19 5 4 1.085504 119.577 180.014 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.659851 0.000 0.000 C 2 1 0 2.625870 120.725 0.000 C 3 2 1 2.662783 121.545 0.000 C 4 3 2 2.659851 117.730 0.000 H 2 1 3 2.047663 119.879 179.917 H 3 2 1 2.051345 119.577 180.015 H 5 4 3 2.047663 119.879 179.950 C 4 3 2 2.785758 118.895 179.909 C 9 4 3 2.527936 126.947 180.096 H 10 9 4 2.051237 122.575 0.000 H 9 4 3 2.057158 114.446 0.049 H 10 9 4 2.049206 121.298 180.006 C 1 2 3 2.785758 123.375 180.118 H 14 1 2 2.057158 114.446 179.967 C 14 1 2 2.527936 126.947 0.153 H 16 14 1 2.051237 122.575 359.907 H 16 14 1 2.049206 121.298 180.043 C 5 4 3 2.625870 120.725 0.000 H 19 5 4 2.051345 119.577 180.014 GTO integrals: Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.011 sec Time for construction of square roots ... 0.003 sec Total time needed ... 0.023 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.6 sec) Reduced shell lists constructed in 0.8 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.20 (64.57%) Average number of basis functions per batch ... 75.79 (68.90%) Average number of large shells per batch ... 34.07 (75.37%) Average number of large basis fcns per batch ... 58.32 (76.95%) Time for grid setup = 1.488 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6655572729 0.000000000000 0.00045859 0.00001531 0.0027663 0.7000 1 -384.6655643353 -0.000007062493 0.00043642 0.00001613 0.0021959 0.7000 ***Turning on DIIS*** 2 -384.6655700413 -0.000005705949 0.00115142 0.00004502 0.0016563 0.0000 3 -384.6655847943 -0.000014752991 0.00021179 0.00000996 0.0002396 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84416 ( 1.2 sec) Reduced shell lists constructed in 2.4 sec Total number of grid points ... 84416 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.80 (66.86%) Average number of basis functions per batch ... 78.11 (71.01%) Average number of large shells per batch ... 36.12 (77.17%) Average number of large basis fcns per batch ... 61.56 (78.81%) Final grid set up in 3.8 sec Final integration ... done ( 5.3 sec) Change in XC energy ... -0.001059479 Integrated number of electrons ... 69.999077214 Previous integrated no of electrons ... 69.996361157 Total Energy : -384.66664459 Eh -10467.04867 eV Last Energy change ... -3.1448e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.9962e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** Total SCF time: 0 hours 0 min 31 sec ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666644588 ------------------------- ---------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 20 Basis set dimensions ... 110 Integral neglect threshold ... 1.0e-10 Integral primitive cutoff ... 1.0e-11 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000075995 -0.000106747 -0.000220706 2 C : 0.000037371 0.000044252 -0.000038957 3 C : 0.000063934 0.000038709 0.000058786 4 C : -0.000075954 0.000107087 -0.000099608 5 C : -0.000037396 -0.000044308 -0.000061001 6 H : 0.000039651 -0.000029626 0.000070806 7 H : 0.000038638 0.000009595 -0.000030513 8 H : -0.000039541 0.000029700 0.000020778 9 C : 0.000062602 0.000021823 0.000014392 10 C : -0.000006882 0.000040498 0.000046314 11 H : -0.000007092 0.000030874 0.000002796 12 H : 0.000040076 0.000060659 0.000032753 13 H : 0.000030268 0.000082950 -0.000026850 14 C : -0.000063028 -0.000022211 -0.000180106 15 H : -0.000039750 -0.000060776 0.000120675 16 C : 0.000007042 -0.000039978 0.000219035 17 H : 0.000007142 -0.000030793 -0.000003494 18 H : -0.000030346 -0.000083234 -0.000090551 19 C : -0.000064170 -0.000038859 0.000191379 20 H : -0.000038593 -0.000009567 -0.000034895 Norm of the cartesian gradient ... 0.000565414 RMS gradient ... 0.000072995 MAX gradient ... 0.000220706 ------- TIMINGS ------- Total SCF gradient time ... 53.538 sec One electron gradient ... 0.391 sec Prescreening matrices ... 0.029 sec Two electron gradient ... 14.761 sec XC-gradient ... 37.371 sec ORCA_SCFGradient done OF.ReadFile done OF.AddGradient done OF.WriteFile done write the input file done ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... (new redundants).... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 80 Current Energy .... -384.666644588 Eh Current gradient norm .... 0.000565414 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999977372 Lowest eigenvalues of augmented Hessian: -0.000002472 0.011127475 0.011567055 0.016499807 0.017083036 Length of the computed step .... 0.006727355 The final length of the internal step .... 0.006727355 Converting the step to cartesian space: Transforming coordinates: Iter 0: RMS(Cart)= 0.0015539912 RMS(Int)= 0.0000020817 Iter 1: RMS(Cart)= 0.0000025313 RMS(Int)= 0.0000014724 Iter 2: RMS(Cart)= 0.0000000042 RMS(Int)= 0.0000014724 done Storing new coordinates .... done Trust radius not updated .... .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00001480 0.00000500 NO RMS gradient 0.00005484 0.00010000 YES MAX gradient 0.00015990 0.00030000 YES RMS step 0.00075214 0.00200000 YES MAX step 0.00319494 0.00400000 YES .................................................... Max(Bonds) 0.0001 Max(Angles) 0.01 Max(Dihed) 0.18 Max(Improp) 0.00 ----------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4075 -0.000083 0.0001 1.4076 2. B(C 2,C 1) 1.3896 -0.000038 0.0000 1.3896 3. B(C 3,C 2) 1.4091 -0.000080 0.0001 1.4092 4. B(C 4,C 3) 1.4075 -0.000083 0.0001 1.4076 5. B(H 5,C 1) 1.0836 -0.000018 0.0000 1.0836 6. B(H 6,C 2) 1.0855 -0.000009 0.0000 1.0855 7. B(H 7,C 4) 1.0836 -0.000018 0.0000 1.0836 8. B(C 8,C 3) 1.4742 0.000035 -0.0000 1.4741 9. B(C 9,C 8) 1.3377 -0.000033 0.0000 1.3378 10. B(H 10,C 9) 1.0855 -0.000031 0.0000 1.0855 11. B(H 11,C 8) 1.0886 -0.000023 0.0000 1.0886 12. B(H 12,C 9) 1.0844 -0.000002 0.0000 1.0844 13. B(C 13,C 0) 1.4742 0.000035 -0.0000 1.4741 14. B(H 14,C 13) 1.0886 -0.000023 0.0000 1.0886 15. B(C 15,C 13) 1.3377 -0.000033 0.0000 1.3378 16. B(H 16,C 15) 1.0855 -0.000031 0.0000 1.0855 17. B(H 17,C 15) 1.0844 -0.000002 0.0000 1.0844 18. B(C 18,C 4) 1.3896 -0.000038 0.0000 1.3896 19. B(C 18,C 0) 1.4091 -0.000080 0.0001 1.4092 20. B(H 19,C 18) 1.0855 -0.000009 0.0000 1.0855 21. A(C 13,C 0,C 18) 118.89 -0.000047 0.01 118.90 22. A(C 1,C 0,C 13) 123.37 0.000049 -0.01 123.37 23. A(C 1,C 0,C 18) 117.73 -0.000002 -0.00 117.73 24. A(C 2,C 1,H 5) 119.40 -0.000007 0.00 119.40 25. A(C 0,C 1,C 2) 120.72 -0.000002 0.00 120.73 26. A(C 0,C 1,H 5) 119.88 0.000009 -0.00 119.88 27. A(C 1,C 2,H 6) 119.58 -0.000002 0.00 119.58 28. A(C 3,C 2,H 6) 118.88 -0.000002 0.00 118.88 29. A(C 1,C 2,C 3) 121.55 0.000004 -0.00 121.54 30. A(C 2,C 3,C 4) 117.73 -0.000002 -0.00 117.73 31. A(C 4,C 3,C 8) 123.37 0.000048 -0.01 123.37 32. A(C 2,C 3,C 8) 118.89 -0.000046 0.01 118.90 33. A(C 3,C 4,C 18) 120.72 -0.000002 0.00 120.73 34. A(H 7,C 4,C 18) 119.40 -0.000007 0.00 119.40 35. A(C 3,C 4,H 7) 119.88 0.000009 -0.00 119.88 36. A(C 9,C 8,H 11) 118.61 -0.000014 0.00 118.61 37. A(C 3,C 8,H 11) 114.45 -0.000017 0.00 114.45 38. A(C 3,C 8,C 9) 126.95 0.000032 -0.01 126.94 39. A(C 8,C 9,H 12) 121.30 0.000016 0.00 121.30 40. A(C 8,C 9,H 10) 122.58 -0.000007 -0.00 122.58 41. A(H 10,C 9,H 12) 116.13 -0.000009 -0.00 116.13 42. A(H 14,C 13,C 15) 118.61 -0.000015 0.00 118.61 43. A(C 0,C 13,C 15) 126.95 0.000032 -0.01 126.94 44. A(C 0,C 13,H 14) 114.45 -0.000018 0.00 114.45 45. A(H 16,C 15,H 17) 116.13 -0.000009 -0.00 116.13 46. A(C 13,C 15,H 17) 121.30 0.000016 0.00 121.30 47. A(C 13,C 15,H 16) 122.58 -0.000008 -0.00 122.58 48. A(C 4,C 18,H 19) 119.58 -0.000002 0.00 119.58 49. A(C 0,C 18,H 19) 118.88 -0.000002 0.00 118.88 50. A(C 0,C 18,C 4) 121.55 0.000004 -0.00 121.54 51. D(C 2,C 1,C 0,C 13) -179.88 0.000139 -0.10 -179.98 52. D(H 5,C 1,C 0,C 13) 0.04 -0.000004 0.04 0.08 53. D(C 2,C 1,C 0,C 18) -0.03 -0.000039 0.03 -0.00 54. D(C 3,C 2,C 1,H 5) -179.91 0.000123 -0.09 -180.00 55. D(H 6,C 2,C 1,C 0) -179.98 0.000031 -0.03 -180.02 56. D(C 3,C 2,C 1,C 0) 0.01 -0.000018 0.04 0.05 57. D(C 4,C 3,C 2,C 1) 0.00 0.000026 -0.05 -0.05 58. D(C 8,C 3,C 2,C 1) 179.91 -0.000090 0.07 179.98 59. D(C 4,C 3,C 2,H 6) 180.00 -0.000023 0.03 180.02 60. D(C 18,C 4,C 3,C 2) 0.01 0.000024 -0.02 -0.00 61. D(H 7,C 4,C 3,C 8) 0.05 0.000049 -0.04 0.00 62. D(H 7,C 4,C 3,C 2) 179.95 -0.000073 0.08 180.03 63. D(C 9,C 8,C 3,C 4) -0.00 -0.000053 0.13 0.12 64. D(C 9,C 8,C 3,C 2) -179.90 0.000070 0.00 -179.90 65. D(H 11,C 8,C 3,C 2) 0.05 -0.000014 0.06 0.11 66. D(H 12,C 9,C 8,C 3) -179.99 0.000044 -0.04 -180.03 67. D(H 10,C 9,C 8,H 11) -179.97 0.000047 -0.03 -180.00 68. D(H 10,C 9,C 8,C 3) -0.02 -0.000040 0.03 0.01 69. D(C 15,C 13,C 0,C 1) 0.15 0.000125 0.03 0.18 70. D(H 14,C 13,C 0,C 18) 0.12 0.000045 0.05 0.17 71. D(H 14,C 13,C 0,C 1) 179.97 -0.000134 0.18 180.15 72. D(H 17,C 15,C 13,C 0) -179.96 0.000160 -0.11 -180.07 73. D(H 16,C 15,C 13,H 14) -179.90 0.000131 -0.07 -179.97 74. D(H 16,C 15,C 13,C 0) -0.09 -0.000138 0.09 -0.01 75. D(H 19,C 18,C 4,C 3) -179.99 0.000034 -0.04 -180.03 76. D(C 0,C 18,C 4,H 7) -179.98 0.000013 0.00 -179.98 77. D(C 0,C 18,C 4,C 3) -0.04 -0.000084 0.10 0.06 78. D(H 19,C 18,C 0,C 1) 180.00 -0.000028 0.03 180.03 79. D(C 4,C 18,C 0,C 13) 179.90 -0.000079 0.02 179.92 80. D(C 4,C 18,C 0,C 1) 0.05 0.000090 -0.10 -0.05 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 8 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253473 0.673561 -0.001768 C -1.188216 -0.732524 -0.001718 C 0.037911 -1.386348 -0.001788 C 1.253472 -0.673561 -0.000787 C 1.188215 0.732524 -0.000807 H -2.101733 -1.315292 -0.002521 H 0.066488 -2.471490 -0.001436 H 2.101732 1.315292 -0.000537 C 2.520853 -1.426335 -0.000357 C 3.758089 -0.917662 0.002362 H 3.950790 0.150588 0.004752 H 2.402195 -2.508462 -0.002691 H 4.631443 -1.560407 0.002912 C -2.520854 1.426334 -0.001230 H -2.402198 2.508461 -0.003945 C -3.758088 0.917662 0.002788 H -3.950785 -0.150586 0.006094 H -4.631440 1.560408 0.003946 C -0.037911 1.386348 -0.001866 H -0.066489 2.471490 -0.001404 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368767 1.272871 -0.003342 1 C 6.0000 0 12.011 -2.245445 -1.384297 -0.003247 2 C 6.0000 0 12.011 0.071643 -2.619869 -0.003378 3 C 6.0000 0 12.011 2.368765 -1.272871 -0.001487 4 C 6.0000 0 12.011 2.245443 1.384297 -0.001524 5 H 1.0000 0 1.008 -3.971777 -2.485590 -0.004764 6 H 1.0000 0 1.008 0.125647 -4.670529 -0.002713 7 H 1.0000 0 1.008 3.971775 2.485590 -0.001015 8 C 6.0000 0 12.011 4.763814 -2.695434 -0.000674 9 C 6.0000 0 12.011 7.101897 -1.734163 0.004464 10 H 1.0000 0 1.008 7.466055 0.284575 0.008980 11 H 1.0000 0 1.008 4.539578 -4.740398 -0.005085 12 H 1.0000 0 1.008 8.752328 -2.948799 0.005503 13 C 6.0000 0 12.011 -4.763816 2.695432 -0.002325 14 H 1.0000 0 1.008 -4.539584 4.740395 -0.007454 15 C 6.0000 0 12.011 -7.101894 1.734163 0.005269 16 H 1.0000 0 1.008 -7.466046 -0.284571 0.011517 17 H 1.0000 0 1.008 -8.752323 2.948800 0.007457 18 C 6.0000 0 12.011 -0.071644 2.619869 -0.003526 19 H 1.0000 0 1.008 -0.125649 4.670529 -0.002654 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407599 0.000 0.000 C 2 1 0 1.389558 120.726 0.000 C 3 2 1 1.409133 121.545 0.054 C 4 3 2 1.407599 117.729 359.949 H 2 1 3 1.083575 119.878 180.055 H 3 2 1 1.085518 119.577 179.981 H 5 4 3 1.083574 119.878 180.030 C 4 3 2 1.474083 118.905 179.975 C 9 4 3 1.337725 126.942 180.096 H 10 9 4 1.085493 122.575 0.000 H 9 4 3 1.088616 114.451 0.105 H 10 9 4 1.084375 121.299 179.970 C 1 2 3 1.474083 123.366 180.022 H 14 1 2 1.088616 114.451 180.150 C 14 1 2 1.337725 126.942 0.183 H 16 14 1 1.085493 122.575 0.000 H 16 14 1 1.084375 121.299 179.930 C 5 4 3 1.389558 120.726 0.000 H 19 5 4 1.085518 119.577 179.972 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.660028 0.000 0.000 C 2 1 0 2.625935 120.726 0.000 C 3 2 1 2.662926 121.545 0.054 C 4 3 2 2.660028 117.729 359.949 H 2 1 3 2.047699 119.878 180.055 H 3 2 1 2.051372 119.577 179.981 H 5 4 3 2.047698 119.878 180.030 C 4 3 2 2.785668 118.905 179.975 C 9 4 3 2.527984 126.942 180.096 H 10 9 4 2.051325 122.575 0.000 H 9 4 3 2.057226 114.451 0.105 H 10 9 4 2.049211 121.299 179.970 C 1 2 3 2.785668 123.366 180.022 H 14 1 2 2.057227 114.451 180.150 C 14 1 2 2.527983 126.942 0.183 H 16 14 1 2.051325 122.575 0.000 H 16 14 1 2.049211 121.299 179.930 C 5 4 3 2.625935 120.726 0.000 H 19 5 4 2.051372 119.577 179.972 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 3s2p pattern {321/21} Group 2 Type H : 3s contracted to 2s pattern {21} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 70 # of contracted basis functions ... 110 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_gopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 110 Nuclear Repulsion ENuc .... 450.3476973507 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.010 sec Time for construction of square roots ... 0.005 sec Total time needed ... 0.015 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: dvb_gopt.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized ------------------ INITIAL GUESS DONE ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.6 sec) Reduced shell lists constructed in 1.0 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.20 (64.57%) Average number of basis functions per batch ... 75.79 (68.90%) Average number of large shells per batch ... 34.06 (75.35%) Average number of large basis fcns per batch ... 58.31 (76.93%) Time for grid setup = 1.641 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6655770985 0.000000000000 0.00011192 0.00000763 0.0005607 0.7000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.5 sec) # of grid points (after weights+screening) ... 84416 ( 2.1 sec) Reduced shell lists constructed in 4.3 sec Total number of grid points ... 84416 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.80 (66.86%) Average number of basis functions per batch ... 78.11 (71.01%) Average number of large shells per batch ... 36.12 (77.16%) Average number of large basis fcns per batch ... 61.54 (78.79%) Final grid set up in 6.9 sec Final integration ... done ( 4.8 sec) Change in XC energy ... -0.001036679 Integrated number of electrons ... 69.999076946 Previous integrated no of electrons ... 69.996349285 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -384.66661473 Eh -10467.04785 eV Components: Nuclear Repulsion : 450.34769735 Eh 12254.27609 eV Electronic Energy : -835.01431208 Eh -22721.32394 eV One Electron Energy: -1409.46759047 Eh -38352.59976 eV Two Electron Energy: 574.45327839 Eh 15631.27582 eV Virial components: Potential Energy : -766.12008813 Eh -20846.66388 eV Kinetic Energy : 381.45347341 Eh 10379.61603 eV Virial Ratio : 2.00842342 DFT components: N(Alpha) : 34.999538473095 electrons N(Beta) : 34.999538473095 electrons N(Total) : 69.999076946190 electrons E(X) : -43.744492316162 Eh E(C) : -2.723966720568 Eh E(XC) : -46.468459036730 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.4854e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.0601e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 6.9445e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 4.5145e-04 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.138170 -275.8667 1 2.0000 -10.138084 -275.8644 2 2.0000 -10.130073 -275.6464 3 2.0000 -10.130062 -275.6461 4 2.0000 -10.128237 -275.5964 5 2.0000 -10.128215 -275.5958 6 2.0000 -10.126560 -275.5508 7 2.0000 -10.126255 -275.5425 8 2.0000 -10.117784 -275.3120 9 2.0000 -10.117778 -275.3118 10 2.0000 -0.865717 -23.5568 11 2.0000 -0.805864 -21.9281 12 2.0000 -0.766958 -20.8695 13 2.0000 -0.749887 -20.4049 14 2.0000 -0.716339 -19.4921 15 2.0000 -0.639107 -17.3905 16 2.0000 -0.609027 -16.5721 17 2.0000 -0.573955 -15.6177 18 2.0000 -0.557631 -15.1735 19 2.0000 -0.504980 -13.7409 20 2.0000 -0.491436 -13.3723 21 2.0000 -0.457123 -12.4386 22 2.0000 -0.448309 -12.1988 23 2.0000 -0.442061 -12.0288 24 2.0000 -0.424144 -11.5413 25 2.0000 -0.405921 -11.0454 26 2.0000 -0.390884 -10.6362 27 2.0000 -0.381260 -10.3743 28 2.0000 -0.355462 -9.6724 29 2.0000 -0.347132 -9.4457 30 2.0000 -0.336562 -9.1581 31 2.0000 -0.320978 -8.7340 32 2.0000 -0.268128 -7.2960 33 2.0000 -0.253086 -6.8866 34 2.0000 -0.209740 -5.7072 35 0.0000 -0.042822 -1.1652 36 0.0000 0.006743 0.1835 37 0.0000 0.025975 0.7068 38 0.0000 0.097286 2.6472 39 0.0000 0.114703 3.1211 40 0.0000 0.121172 3.2972 41 0.0000 0.138573 3.7707 42 0.0000 0.144385 3.9288 43 0.0000 0.158500 4.3129 44 0.0000 0.191739 5.2174 45 0.0000 0.192263 5.2316 46 0.0000 0.220889 6.0105 47 0.0000 0.224477 6.1082 48 0.0000 0.231120 6.2889 49 0.0000 0.261832 7.1246 50 0.0000 0.277329 7.5463 51 0.0000 0.309357 8.4178 52 0.0000 0.331577 9.0224 53 0.0000 0.363787 9.8989 54 0.0000 0.379345 10.3222 55 0.0000 0.389744 10.6052 56 0.0000 0.448427 12.2020 57 0.0000 0.467243 12.7140 58 0.0000 0.582128 15.8401 59 0.0000 0.585447 15.9304 60 0.0000 0.619648 16.8610 61 0.0000 0.672426 18.2972 62 0.0000 0.687167 18.6983 63 0.0000 0.691043 18.8038 64 0.0000 0.716089 19.4853 65 0.0000 0.719224 19.5706 66 0.0000 0.721140 19.6227 67 0.0000 0.746640 20.3166 68 0.0000 0.772554 21.0217 69 0.0000 0.782117 21.2819 70 0.0000 0.796276 21.6672 71 0.0000 0.803760 21.8709 72 0.0000 0.807164 21.9635 73 0.0000 0.824869 22.4453 74 0.0000 0.842056 22.9129 75 0.0000 0.852575 23.1992 76 0.0000 0.859871 23.3977 77 0.0000 0.887483 24.1490 78 0.0000 0.888508 24.1769 79 0.0000 0.899823 24.4848 80 0.0000 0.965547 26.2732 81 0.0000 0.988478 26.8972 82 0.0000 1.003535 27.3069 83 0.0000 1.014403 27.6026 84 0.0000 1.014936 27.6171 85 0.0000 1.062879 28.9217 86 0.0000 1.082052 29.4434 87 0.0000 1.120769 30.4969 88 0.0000 1.142677 31.0931 89 0.0000 1.183870 32.2139 90 0.0000 1.205902 32.8134 91 0.0000 1.241685 33.7871 92 0.0000 1.286595 35.0092 93 0.0000 1.313339 35.7369 94 0.0000 1.353929 36.8414 95 0.0000 1.382489 37.6185 96 0.0000 1.433399 39.0038 97 0.0000 1.456897 39.6432 98 0.0000 1.486010 40.4354 99 0.0000 1.517692 41.2975 100 0.0000 1.554126 42.2889 101 0.0000 1.562633 42.5203 102 0.0000 1.595886 43.4252 103 0.0000 1.628473 44.3119 104 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0.761383 13C 1pz 0.000827 -0.000497 0.000111 0.000068 -0.000341 0.000443 13C 1px -0.188346 0.272022 0.256818 0.084221 -0.008690 0.072594 13C 1py -0.288162 0.054496 -0.148351 -0.049374 0.166580 -0.143124 13C 2pz -0.005139 0.003745 0.000149 -0.000585 0.002452 -0.004107 13C 2px 0.844487 -1.457947 -0.918856 0.590623 -0.425398 1.593656 13C 2py 1.752517 -0.799095 0.320629 -0.345066 -0.768115 0.643912 14H 1s -0.417250 0.188777 -0.095507 -0.043927 0.220553 -0.295161 14H 2s -0.698378 0.456075 -0.022801 0.034898 0.354758 -0.248568 15C 1s -0.000721 -0.005439 -0.005815 -0.000042 0.003201 -0.000292 15C 2s -0.213102 0.623051 0.547281 -0.108467 -0.040050 -0.368614 15C 3s 1.219490 -1.950423 -1.363165 0.097298 -0.267087 1.525964 15C 1pz -0.000061 0.000276 0.000198 0.000203 0.000009 -0.000327 15C 1px 0.025841 -0.098419 -0.091893 -0.045766 0.000555 0.025076 15C 1py 0.078845 -0.040475 0.026405 0.011984 -0.037362 0.028056 15C 2pz -0.000682 0.001427 0.001224 -0.000514 0.000255 -0.001077 15C 2px 0.672837 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0.218697 -0.387789 19H 2s 0.727821 -0.466550 0.088063 -0.381505 0.077828 -0.529289 102 103 104 105 106 107 1.59589 1.62847 1.62910 1.83020 1.92001 1.95088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.000936 -0.000733 -0.001655 0.011076 -0.017731 0.041262 0C 2s -0.548685 -0.355814 0.296623 0.590968 -0.480485 0.992746 0C 3s 1.020268 0.996059 -0.684079 -1.461031 1.388226 -3.370797 0C 1pz -0.000014 -0.000219 0.000323 -0.000010 -0.000042 -0.000113 0C 1px 0.098093 0.363369 -0.300452 0.397657 0.271623 -0.044310 0C 1py -0.548099 0.194847 -0.331318 -0.159069 -0.014136 -0.058765 0C 2pz -0.000700 0.001106 -0.001550 0.000811 0.001885 -0.000880 0C 2px -0.423556 -2.278943 2.244002 -3.387041 -3.433744 0.827388 0C 2py 3.131044 -1.110521 2.049973 1.300760 0.503431 -0.079643 1C 1s -0.008745 0.005727 -0.011585 -0.009147 -0.008725 -0.003593 1C 2s -0.051935 -0.100879 -0.199480 -0.611367 -0.201183 0.117057 1C 3s 1.002739 -0.422220 1.339884 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4C 2px 0.345267 -1.473959 -1.166027 -1.263787 1.895313 0.844446 4C 2py -0.366814 0.570777 0.831570 -0.729787 -0.143548 -0.280082 5H 1s -0.106225 0.351778 -0.314361 0.236477 0.261398 -0.187126 5H 2s -0.118378 0.222900 -0.117158 0.335966 0.267378 -0.128091 6H 1s 0.462135 -0.048804 -0.128886 0.182429 -0.131913 -0.052950 6H 2s 0.581489 0.038265 -0.006154 0.267613 -0.255322 -0.008922 7H 1s -0.106221 0.351279 0.314916 0.236473 -0.261386 -0.187159 7H 2s -0.118396 0.222709 0.117509 0.335968 -0.267382 -0.128128 8C 1s 0.019474 0.015026 0.010011 0.026107 -0.045618 -0.033757 8C 2s -0.207508 -0.236674 -0.111297 0.566120 -1.147017 -0.892258 8C 3s -0.666698 -0.022021 -0.021578 -3.042540 4.917166 3.251454 8C 1pz -0.000246 0.000159 0.000281 0.000334 -0.000517 -0.000226 8C 1px 0.083334 0.001738 -0.010516 0.133264 -0.159690 -0.058908 8C 1py -0.187702 0.045768 0.089546 0.039898 -0.145775 -0.115882 8C 2pz 0.003146 -0.000876 -0.002022 -0.001961 0.003957 0.002034 8C 2px 1.410679 0.608735 0.103708 0.275826 0.059007 -0.091376 8C 2py 1.021227 -1.280421 -1.563399 -1.214713 2.243805 1.380815 9C 1s 0.003586 -0.009749 -0.011687 -0.005263 0.017532 0.013699 9C 2s 0.202728 0.930189 0.877838 -0.291710 0.555934 0.450427 9C 3s -1.291992 -1.487298 -1.029243 1.329217 -2.670350 -1.810845 9C 1pz 0.000253 -0.000083 -0.000142 -0.000100 0.000064 -0.000027 9C 1px 0.039374 -0.083256 -0.101856 -0.042518 0.050042 -0.000111 9C 1py 0.057332 -0.062585 -0.065929 -0.020545 0.060205 0.049327 9C 2pz 0.000493 0.000539 0.000223 -0.000307 0.001324 0.000969 9C 2px 0.510267 -0.031302 -0.201283 -0.508248 1.237901 0.911626 9C 2py -0.173317 0.622686 0.573387 0.205072 -0.406211 -0.362655 10H 1s 0.102095 -0.166530 -0.197795 -0.123680 0.297254 0.228597 10H 2s 0.179113 0.226303 0.230385 -0.218100 0.299408 0.224566 11H 1s 0.366939 -0.271290 -0.366706 -0.026980 0.105048 0.023741 11H 2s 0.380297 -0.459795 -0.520937 -0.132530 0.227325 0.103283 12H 1s -0.037335 0.143694 0.134301 0.021001 -0.061539 -0.061269 12H 2s -0.055542 0.423896 0.419423 -0.018202 -0.080798 -0.094353 13C 1s 0.019474 0.015042 -0.009988 0.026108 0.045621 -0.033751 13C 2s -0.207515 -0.236844 0.110926 0.566152 1.147115 -0.892121 13C 3s -0.666729 -0.022097 0.021596 -3.042657 -4.917475 3.250840 13C 1pz -0.000440 0.000087 -0.000275 0.000299 0.000565 -0.000290 13C 1px -0.083340 -0.001723 -0.010516 -0.133266 -0.159690 0.058886 13C 1py 0.187709 -0.045905 0.089465 -0.039900 -0.145787 0.115864 13C 2pz 0.004279 -0.000429 0.001919 -0.001953 -0.004881 0.003023 13C 2px -1.410720 -0.608937 0.102820 -0.275837 0.058989 0.091385 13C 2py -1.021296 1.282868 -1.561343 1.214746 2.243919 -1.380529 14H 1s 0.366961 -0.271860 0.366264 -0.026979 -0.105046 0.023727 14H 2s 0.380319 -0.460603 0.520192 -0.132527 -0.227328 0.103253 15C 1s 0.003587 -0.009768 0.011671 -0.005264 -0.017533 0.013697 15C 2s 0.202703 0.931575 -0.876380 -0.291727 -0.555984 0.450359 15C 3s -1.291989 -1.488941 1.026952 1.329273 2.670525 -1.810514 15C 1pz 0.000401 -0.000111 0.000201 -0.000156 -0.000055 -0.000099 15C 1px -0.039376 0.083415 -0.101722 0.042517 0.050039 0.000117 15C 1py -0.057335 0.062688 -0.065829 0.020546 0.060209 -0.049318 15C 2pz 0.000840 0.000433 0.000091 -0.000755 -0.002400 0.001604 15C 2px -0.510292 0.031614 -0.201214 0.508274 1.237991 -0.911468 15C 2py 0.173337 -0.623590 0.572404 -0.205078 -0.406245 0.362601 16H 1s 0.102107 -0.166842 0.197530 -0.123687 -0.297278 0.228559 16H 2s 0.179102 0.226669 -0.230034 -0.218103 -0.299426 0.224528 17H 1s -0.037340 0.143906 -0.134075 0.021002 0.061546 -0.061261 17H 2s -0.055560 0.424557 -0.418753 -0.018202 0.080807 -0.094339 18C 1s 0.008765 -0.005370 0.019170 -0.012760 -0.020251 -0.017364 18C 2s -0.033441 0.013602 0.307754 -0.540768 -0.166428 -0.545466 18C 3s -1.019942 0.415333 -2.689683 1.593068 2.801136 1.665781 18C 1pz 0.000064 0.000127 -0.000221 -0.000224 -0.000053 0.000200 18C 1px 0.011143 -0.159013 0.043188 -0.261654 -0.061539 0.029210 18C 1py 0.191387 -0.020294 0.018859 0.108129 -0.037246 0.073971 18C 2pz -0.000209 -0.000846 0.000380 0.000074 0.000406 0.000140 18C 2px 1.073200 -0.806699 0.590771 -0.200986 0.599265 -0.210495 18C 2py -1.408062 -0.069798 0.453665 -1.326277 -1.514366 -0.482103 19H 1s 0.462154 -0.048997 0.128791 0.182432 0.131915 -0.052933 19H 2s 0.581514 0.038264 0.006195 0.267616 0.255318 -0.008888 108 109 2.02645 2.48481 0.00000 0.00000 -------- -------- 0C 1s -0.010303 -0.093572 0C 2s -0.258580 -0.972828 0C 3s 0.884350 6.885943 0C 1pz -0.000491 0.000052 0C 1px 0.058533 -0.166172 0C 1py 0.077818 0.091098 0C 2pz 0.002556 -0.000207 0C 2px -1.557073 4.450830 0C 2py -2.543517 -2.494561 1C 1s 0.045426 0.092021 1C 2s 1.085332 1.049675 1C 3s -4.339805 -7.346650 1C 1pz 0.000112 0.000196 1C 1px 0.125137 0.077511 1C 1py 0.132442 0.045767 1C 2pz -0.000989 -0.000609 1C 2px -1.088707 -3.994106 1C 2py -1.855346 -2.516163 2C 1s -0.036261 -0.090582 2C 2s -0.910619 -1.033638 2C 3s 3.706478 7.253963 2C 1pz -0.000078 0.000236 2C 1px -0.021831 0.006786 2C 1py -0.185103 -0.091868 2C 2pz 0.001055 0.001282 2C 2px 0.586866 -0.173804 2C 2py 1.941759 4.666219 3C 1s -0.010303 0.093572 3C 2s -0.258583 0.972828 3C 3s 0.884368 -6.885942 3C 1pz -0.000363 -0.000150 3C 1px -0.058534 -0.166175 3C 1py -0.077820 0.091096 3C 2pz 0.002578 0.003229 3C 2px 1.557070 4.450854 3C 2py 2.543539 -2.494545 4C 1s 0.045426 -0.092021 4C 2s 1.085337 -1.049672 4C 3s -4.339830 7.346627 4C 1pz 0.000000 -0.000045 4C 1px -0.125137 0.077511 4C 1py -0.132443 0.045767 4C 2pz 0.000305 -0.002873 4C 2px 1.088710 -3.994109 4C 2py 1.855361 -2.516158 5H 1s -0.046602 -0.298774 5H 2s -0.230084 -0.932077 6H 1s 0.134488 0.299395 6H 2s 0.251434 0.908226 7H 1s -0.046602 0.298775 7H 2s -0.230085 0.932083 8C 1s 0.016174 0.001535 8C 2s 0.387278 -0.138878 8C 3s -1.353684 -1.255572 8C 1pz 0.000449 0.000148 8C 1px 0.087667 0.115443 8C 1py 0.106306 -0.055618 8C 2pz -0.003626 -0.000637 8C 2px -1.061855 0.384959 8C 2py -1.467719 -0.343263 9C 1s -0.010240 0.002128 9C 2s -0.056520 0.018423 9C 3s 1.480679 0.043834 9C 1pz -0.000189 -0.000076 9C 1px -0.126616 -0.007451 9C 1py -0.009053 -0.016657 9C 2pz -0.001062 0.000301 9C 2px -0.550812 -0.012334 9C 2py -0.055568 0.060259 10H 1s -0.090162 -0.002465 10H 2s -0.064561 -0.046484 11H 1s -0.228411 -0.006559 11H 2s -0.348294 -0.039611 12H 1s -0.019636 -0.002463 12H 2s -0.015106 0.006082 13C 1s 0.016174 -0.001535 13C 2s 0.387279 0.138881 13C 3s -1.353690 1.255554 13C 1pz 0.000557 -0.000133 13C 1px -0.087665 0.115441 13C 1py -0.106305 -0.055620 13C 2pz -0.004699 -0.000227 13C 2px 1.061840 0.384969 13C 2py 1.467715 -0.343241 14H 1s -0.228410 0.006556 14H 2s -0.348292 0.039604 15C 1s -0.010240 -0.002128 15C 2s -0.056521 -0.018424 15C 3s 1.480674 -0.043812 15C 1pz -0.000330 0.000122 15C 1px 0.126614 -0.007449 15C 1py 0.009053 -0.016656 15C 2pz -0.001692 -0.000127 15C 2px 0.550810 -0.012328 15C 2py 0.055563 0.060255 16H 1s -0.090163 0.002465 16H 2s -0.064562 0.046477 17H 1s -0.019635 0.002463 17H 2s -0.015104 -0.006082 18C 1s -0.036261 0.090582 18C 2s -0.910622 1.033635 18C 3s 3.706483 -7.253939 18C 1pz 0.000002 -0.000291 18C 1px 0.021833 0.006785 18C 1py 0.185103 -0.091868 18C 2pz 0.000081 -0.001211 18C 2px -0.586869 -0.173808 18C 2py -1.941767 4.666209 19H 1s 0.134489 -0.299395 19H 2s 0.251435 -0.908225 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.015552 1 C : -0.190501 2 C : -0.180221 3 C : -0.015552 4 C : -0.190501 5 H : 0.185296 6 H : 0.184916 7 H : 0.185296 8 C : -0.170223 9 C : -0.373608 10 H : 0.184879 11 H : 0.184795 12 H : 0.190220 13 C : -0.170223 14 H : 0.184795 15 C : -0.373608 16 H : 0.184879 17 H : 0.190220 18 C : -0.180221 19 H : 0.184916 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.016427 s : 3.016427 pz : 1.388041 p : 2.999125 px : 0.721776 py : 0.889308 1 C s : 3.009695 s : 3.009695 pz : 1.470237 p : 3.180806 px : 0.800273 py : 0.910296 2 C s : 2.993390 s : 2.993390 pz : 1.464635 p : 3.186831 px : 0.677351 py : 1.044844 3 C s : 3.016427 s : 3.016427 pz : 1.388041 p : 2.999125 px : 0.721776 py : 0.889308 4 C s : 3.009695 s : 3.009695 pz : 1.470237 p : 3.180806 px : 0.800273 py : 0.910296 5 H s : 0.814704 s : 0.814704 6 H s : 0.815084 s : 0.815084 7 H s : 0.814704 s : 0.814704 8 C s : 2.983720 s : 2.983720 pz : 1.452823 p : 3.186504 px : 0.674080 py : 1.059600 9 C s : 2.976563 s : 2.976563 pz : 1.534730 p : 3.397045 px : 0.774777 py : 1.087538 10 H s : 0.815121 s : 0.815121 11 H s : 0.815205 s : 0.815205 12 H s : 0.809780 s : 0.809780 13 C s : 2.983719 s : 2.983719 pz : 1.452823 p : 3.186504 px : 0.674082 py : 1.059599 14 H s : 0.815205 s : 0.815205 15 C s : 2.976562 s : 2.976562 pz : 1.534730 p : 3.397046 px : 0.774779 py : 1.087538 16 H s : 0.815121 s : 0.815121 17 H s : 0.809780 s : 0.809780 18 C s : 2.993390 s : 2.993390 pz : 1.464635 p : 3.186830 px : 0.677351 py : 1.044844 19 H s : 0.815084 s : 0.815084 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.029302 1 C : -0.085769 2 C : -0.087483 3 C : -0.029302 4 C : -0.085769 5 H : 0.097324 6 H : 0.096067 7 H : 0.097324 8 C : -0.083905 9 C : -0.189696 10 H : 0.091322 11 H : 0.093262 12 H : 0.098181 13 C : -0.083905 14 H : 0.093262 15 C : -0.189697 16 H : 0.091322 17 H : 0.098181 18 C : -0.087483 19 H : 0.096067 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.982751 s : 2.982751 pz : 1.071825 p : 3.046552 px : 0.903832 py : 1.070895 1 C s : 2.980680 s : 2.980680 pz : 1.105176 p : 3.105089 px : 0.936257 py : 1.063655 2 C s : 2.957210 s : 2.957210 pz : 1.111426 p : 3.130273 px : 0.892993 py : 1.125853 3 C s : 2.982751 s : 2.982751 pz : 1.071825 p : 3.046552 px : 0.903832 py : 1.070895 4 C s : 2.980680 s : 2.980680 pz : 1.105176 p : 3.105088 px : 0.936258 py : 1.063655 5 H s : 0.902676 s : 0.902676 6 H s : 0.903933 s : 0.903933 7 H s : 0.902676 s : 0.902676 8 C s : 2.946652 s : 2.946652 pz : 1.108940 p : 3.137253 px : 0.897309 py : 1.131004 9 C s : 2.944972 s : 2.944972 pz : 1.166033 p : 3.244725 px : 0.940842 py : 1.137850 10 H s : 0.908678 s : 0.908678 11 H s : 0.906738 s : 0.906738 12 H s : 0.901819 s : 0.901819 13 C s : 2.946651 s : 2.946651 pz : 1.108941 p : 3.137253 px : 0.897310 py : 1.131003 14 H s : 0.906738 s : 0.906738 15 C s : 2.944971 s : 2.944971 pz : 1.166033 p : 3.244725 px : 0.940842 py : 1.137850 16 H s : 0.908678 s : 0.908678 17 H s : 0.901819 s : 0.901819 18 C s : 2.957210 s : 2.957210 pz : 1.111426 p : 3.130273 px : 0.892993 py : 1.125853 19 H s : 0.903933 s : 0.903933 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0156 6.0000 -0.0156 3.7444 3.7444 0.0000 1 C 6.1905 6.0000 -0.1905 3.7791 3.7791 0.0000 2 C 6.1802 6.0000 -0.1802 3.7646 3.7646 0.0000 3 C 6.0156 6.0000 -0.0156 3.7444 3.7444 0.0000 4 C 6.1905 6.0000 -0.1905 3.7791 3.7791 0.0000 5 H 0.8147 1.0000 0.1853 0.9369 0.9369 0.0000 6 H 0.8151 1.0000 0.1849 0.9352 0.9352 0.0000 7 H 0.8147 1.0000 0.1853 0.9369 0.9369 0.0000 8 C 6.1702 6.0000 -0.1702 3.7831 3.7831 0.0000 9 C 6.3736 6.0000 -0.3736 3.7851 3.7851 0.0000 10 H 0.8151 1.0000 0.1849 0.9335 0.9335 0.0000 11 H 0.8152 1.0000 0.1848 0.9305 0.9305 0.0000 12 H 0.8098 1.0000 0.1902 0.9288 0.9288 0.0000 13 C 6.1702 6.0000 -0.1702 3.7831 3.7831 0.0000 14 H 0.8152 1.0000 0.1848 0.9305 0.9305 0.0000 15 C 6.3736 6.0000 -0.3736 3.7851 3.7851 0.0000 16 H 0.8151 1.0000 0.1849 0.9335 0.9335 0.0000 17 H 0.8098 1.0000 0.1902 0.9288 0.9288 0.0000 18 C 6.1802 6.0000 -0.1802 3.7646 3.7646 0.0000 19 H 0.8151 1.0000 0.1849 0.9352 0.9352 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3435 B( 0-C , 13-C ) : 1.0540 B( 0-C , 18-C ) : 1.3204 B( 1-C , 2-C ) : 1.4350 B( 1-C , 5-H ) : 0.9226 B( 2-C , 3-C ) : 1.3204 B( 2-C , 6-H ) : 0.9279 B( 3-C , 4-C ) : 1.3435 B( 3-C , 8-C ) : 1.0540 B( 4-C , 7-H ) : 0.9226 B( 4-C , 18-C ) : 1.4350 B( 8-C , 9-C ) : 1.8375 B( 8-C , 11-H ) : 0.9233 B( 9-C , 10-H ) : 0.9248 B( 9-C , 12-H ) : 0.9274 B( 13-C , 14-H ) : 0.9233 B( 13-C , 15-C ) : 1.8375 B( 15-C , 16-H ) : 0.9248 B( 15-C , 17-H ) : 0.9274 B( 18-C , 19-H ) : 0.9279 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 26 sec Total time .... 26.498 sec Sum of individual times .... 26.471 sec ( 99.9%) Fock matrix formation .... 17.764 sec ( 67.0%) Coulomb formation .... 9.546 sec ( 53.7% of F) XC integration .... 8.213 sec ( 46.2% of F) Basis function eval. .... 2.622 sec ( 31.9% of XC) Density eval. .... 2.380 sec ( 29.0% of XC) XC-Functional eval. .... 0.596 sec ( 7.3% of XC) XC-Potential eval. .... 2.094 sec ( 25.5% of XC) Diagonalization .... 0.051 sec ( 0.2%) Density matrix formation .... 0.001 sec ( 0.0%) Population analysis .... 0.054 sec ( 0.2%) Initial guess .... 0.029 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.027 sec ( 0.1%) DIIS solution .... 0.006 sec ( 0.0%) Grid generation .... 8.539 sec ( 32.2%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666614727 ------------------------- ---------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... dvb_gopt.gbw Electron density file ... dvb_gopt.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 -0.00000 -0.00851 Nuclear contribution : 0.00000 0.00000 0.00895 ----------------------------------------- Total Dipole Moment : 0.00000 0.00000 0.00044 ----------------------------------------- Magnitude (a.u.) : 0.00044 Magnitude (Debye) : 0.00113 Timings for individual modules: Sum of individual times ... 534.505 sec (= 8.908 min) GTO integral calculation ... 1.635 sec (= 0.027 min) 0.3 % SCF iterations ... 236.626 sec (= 3.944 min) 44.3 % SCF Gradient evaluation ... 295.736 sec (= 4.929 min) 55.3 % Geometry relaxation ... 0.508 sec (= 0.008 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 8 minutes 55 seconds 22 msec cclib-1.1/data/ORCA/basicORCA2.6/water_mp2.inp0000664000175000017500000000032612106006166020365 0ustar noelnoel00000000000000#water ! MP2 STO-3G %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * internal 0 1 O 0 0 0 0.00 0.00 0.00 H 1 0 0 0.99 0.00 0.00 H 1 2 0 0.99 106.0 0.00 * cclib-1.1/data/ORCA/basicORCA2.6/dvb_sp.out0000664000175000017500000127346112106006166020000 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) Building standard basis: Your calculation utilizes the basis: 3-21G Cite in your paper: H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc. 102 939 (1980) Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc. 104, 2797 (1983). K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. E.D. Glendening and D. Feller, J. Phys. Chem. (to be published) Done building standard basis ================================================================================ INPUT FILE ================================================================================ NAME = /u/qb/adamlt/orca/cclib/dvb_sp.inp | 1> #divinyl-benzene | 2> | 3> ! RKS B3LYP | 4> | 5> %basis basis _3_21G | 6> end | 7> | 8> %output | 9> PrintLevel Normal | 10> Print[ P_MOs ] 1 | 11> Print[ P_Overlap ] 1 | 12> end | 13> | 14> * xyz 0 1 | 15> C -1.275568 0.692949 0.000000 | 16> C -1.211011 -0.742036 0.000000 | 17> C 0.032360 -1.415271 0.000000 | 18> C 1.275568 -0.692949 0.000000 | 19> C 1.211011 0.742036 0.000000 | 20> H -2.143529 -1.330976 0.000000 | 21> H 0.053320 -2.519080 0.000000 | 22> H 2.143529 1.330976 0.000000 | 23> C 2.571440 -1.457016 0.000000 | 24> C 3.824633 -0.930233 0.000000 | 25> H 4.012223 0.154429 0.000000 | 26> H 2.455501 -2.556634 0.000000 | 27> H 4.714807 -1.577980 0.000000 | 28> C -2.571440 1.457016 0.000000 | 29> H -2.455501 2.556634 0.000000 | 30> C -3.824633 0.930233 0.000000 | 31> H -4.012223 -0.154429 0.000000 | 32> H -4.714807 1.577980 0.000000 | 33> C -0.032360 1.415271 0.000000 | 34> H -0.053320 2.519080 0.000000 | 35> * | 36> | 37> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.410521 1.309509 0.000000 1 C 6.0000 0 12.011 -2.288523 -1.402272 0.000000 2 C 6.0000 0 12.011 0.061153 -2.674526 0.000000 3 C 6.0000 0 12.011 2.410521 -1.309509 0.000000 4 C 6.0000 0 12.011 2.288523 1.402272 0.000000 5 H 1.0000 0 1.008 -4.050761 -2.515229 0.000000 6 H 1.0000 0 1.008 0.100762 -4.760463 0.000000 7 H 1.0000 0 1.008 4.050761 2.515229 0.000000 8 C 6.0000 0 12.011 4.859411 -2.753414 0.000000 9 C 6.0000 0 12.011 7.227648 -1.757920 0.000000 10 H 1.0000 0 1.008 7.582149 0.291834 0.000000 11 H 1.0000 0 1.008 4.640314 -4.831431 0.000000 12 H 1.0000 0 1.008 8.909866 -2.982008 0.000000 13 C 6.0000 0 12.011 -4.859411 2.753414 0.000000 14 H 1.0000 0 1.008 -4.640314 4.831431 0.000000 15 C 6.0000 0 12.011 -7.227648 1.757920 0.000000 16 H 1.0000 0 1.008 -7.582149 -0.291834 0.000000 17 H 1.0000 0 1.008 -8.909866 2.982008 0.000000 18 C 6.0000 0 12.011 -0.061153 2.674526 0.000000 19 H 1.0000 0 1.008 -0.100762 4.760463 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.436436 0.000 0.000 C 2 1 0 1.413937 121.010 0.000 C 3 2 1 1.437816 121.409 0.000 C 4 3 2 1.436436 117.581 0.000 H 2 1 3 1.102923 119.699 180.000 H 3 2 1 1.104008 119.522 180.000 H 5 4 3 1.102923 119.699 180.000 C 4 3 2 1.504355 119.319 180.000 C 9 4 3 1.359409 126.676 180.000 H 10 9 4 1.100764 122.612 0.000 H 9 4 3 1.105713 114.506 0.000 H 10 9 4 1.100902 121.158 180.000 C 1 2 3 1.504355 123.100 180.000 H 14 1 2 1.105713 114.506 180.000 C 14 1 2 1.359409 126.676 0.000 H 16 14 1 1.100764 122.612 0.000 H 16 14 1 1.100902 121.158 180.000 C 5 4 3 1.413937 121.010 0.000 H 19 5 4 1.104008 119.522 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.714524 0.000 0.000 C 2 1 0 2.672005 121.010 0.000 C 3 2 1 2.717131 121.409 0.000 C 4 3 2 2.714524 117.581 0.000 H 2 1 3 2.084263 119.699 180.000 H 3 2 1 2.086313 119.522 180.000 H 5 4 3 2.084263 119.699 180.000 C 4 3 2 2.842873 119.319 180.000 C 9 4 3 2.568960 126.676 180.000 H 10 9 4 2.080183 122.612 0.000 H 9 4 3 2.089535 114.506 0.000 H 10 9 4 2.080444 121.158 180.000 C 1 2 3 2.842873 123.100 180.000 H 14 1 2 2.089535 114.506 180.000 C 14 1 2 2.568960 126.676 0.000 H 16 14 1 2.080183 122.612 0.000 H 16 14 1 2.080444 121.158 180.000 C 5 4 3 2.672005 121.010 0.000 H 19 5 4 2.086313 119.522 180.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 3s2p pattern {321/21} Group 2 Type H : 3s contracted to 2s pattern {21} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 Checking for AutoStart: The File: /u/qb/adamlt/orca/cclib/dvb_sp.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 70 # of contracted basis functions ... 110 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.004 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /u/qb/adamlt/orca/cclib/dvb_sp Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 110 Nuclear Repulsion ENuc .... 442.1004089696 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.781e-03 Time for diagonalization ... 0.165 sec Time for construction of square roots ... 0.049 sec Total time needed ... 0.214 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.191447 0.180314 0.000000 0.000000 -0.000000 1 0.191447 1.000000 0.761357 0.000000 0.000000 -0.000000 2 0.180314 0.761357 1.000000 0.000000 0.000000 -0.000000 3 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 1.000000 -0.000000 5 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 1.000000 6 0.000000 0.000000 0.000000 0.528959 0.000000 0.000000 7 0.000000 0.000000 -0.000000 0.000000 0.528959 -0.000000 8 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.528959 9 0.000000 0.003447 0.044485 0.000000 0.000464 -0.010309 10 0.003447 0.080636 0.248074 0.000000 0.006330 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0.019181 80 0.000034 0.008090 81 0.000000 0.000000 82 0.032503 0.162868 83 0.013709 0.068693 84 0.000167 0.028753 85 0.028753 0.151370 86 0.000000 0.000004 87 0.000000 0.000118 88 0.000049 0.003475 89 0.000000 0.000000 90 0.000000 0.000210 91 0.000000 0.000088 92 0.000000 0.000000 93 0.000252 0.010596 94 0.000106 0.004464 95 0.000000 0.000003 96 0.000003 0.000573 97 0.000000 0.000003 98 0.000003 0.000613 99 0.017481 0.079258 100 0.186451 0.394967 101 0.332763 0.661762 102 0.000000 0.000000 103 -0.005388 -0.004443 104 0.283757 0.233980 105 0.000000 0.000000 106 -0.009511 -0.011213 107 0.500867 0.590492 108 1.000000 0.645899 109 0.645899 1.000000 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: /u/qb/adamlt/orca/cclib/dvb_sp.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized ------------------ INITIAL GUESS DONE ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 1.1 sec) Reduced shell lists constructed in 1.4 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 44.69 (63.85%) Average number of basis functions per batch ... 74.96 (68.15%) Average number of large shells per batch ... 33.24 (74.37%) Average number of large basis fcns per batch ... 56.94 (75.96%) Time for grid setup = 2.666 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.6575007833 0.000000000000 0.00000716 0.00000025 0.0000111 0.7000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.4 sec) # of grid points (after weights+screening) ... 84396 ( 4.0 sec) Reduced shell lists constructed in 6.4 sec Total number of grid points ... 84396 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4220 Average number of shells per batch ... 46.30 (66.14%) Average number of basis functions per batch ... 77.22 (70.20%) Average number of large shells per batch ... 35.37 (76.40%) Average number of large basis fcns per batch ... 60.38 (78.19%) Final grid set up in 11.2 sec Final integration ... done ( 6.7 sec) Change in XC energy ... -0.001322175 Integrated number of electrons ... 69.999391963 Previous integrated no of electrons ... 69.996028011 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -384.65882296 Eh -10466.83583 eV Components: Nuclear Repulsion : 442.10040897 Eh 12029.86160 eV Electronic Energy : -826.75923193 Eh -22496.69743 eV One Electron Energy: -1393.13732030 Eh -37908.24168 eV Two Electron Energy: 566.37808837 Eh 15411.54425 eV Virial components: Potential Energy : -765.24861881 Eh -20822.95059 eV Kinetic Energy : 380.58979585 Eh 10356.11476 eV Virial Ratio : 2.01069137 DFT components: N(Alpha) : 34.999695981509 electrons N(Beta) : 34.999695981509 electrons N(Total) : 69.999391963019 electrons E(X) : -43.586562317428 Eh E(C) : -2.712448170358 Eh E(XC) : -46.299010487786 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8402e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 5.1084e-06 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.7834e-07 Tolerance : 1.0000e-06 Last DIIS Error ... 5.4619e-06 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_sp.gbw) **** **** DENSITY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_sp.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_sp.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.148535 -276.1488 1 2.0000 -10.148458 -276.1466 2 2.0000 -10.138902 -275.8866 3 2.0000 -10.138899 -275.8865 4 2.0000 -10.137553 -275.8499 5 2.0000 -10.137544 -275.8497 6 2.0000 -10.135703 -275.7996 7 2.0000 -10.135408 -275.7915 8 2.0000 -10.125271 -275.5157 9 2.0000 -10.125265 -275.5155 10 2.0000 -0.851965 -23.1826 11 2.0000 -0.795877 -21.6564 12 2.0000 -0.759618 -20.6697 13 2.0000 -0.742568 -20.2058 14 2.0000 -0.710383 -19.3300 15 2.0000 -0.632393 -17.2079 16 2.0000 -0.603059 -16.4096 17 2.0000 -0.571222 -15.5433 18 2.0000 -0.551440 -15.0051 19 2.0000 -0.499176 -13.5829 20 2.0000 -0.484184 -13.1750 21 2.0000 -0.454152 -12.3578 22 2.0000 -0.443962 -12.0805 23 2.0000 -0.438509 -11.9321 24 2.0000 -0.420201 -11.4340 25 2.0000 -0.403008 -10.9661 26 2.0000 -0.390155 -10.6164 27 2.0000 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0.022872 -0.065526 0.052303 15C 2pz 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 15C 2px -0.497130 -0.001479 0.182292 0.469072 -1.160011 0.822143 15C 2py 0.197054 -0.597119 -0.552460 -0.175732 0.363539 -0.333605 16H 1s 0.111225 -0.157571 -0.190182 -0.115871 0.285604 -0.214407 16H 2s 0.157264 0.235985 0.227315 -0.197094 0.276146 -0.205464 17H 1s -0.041305 0.146341 0.136688 0.018437 -0.057143 0.058382 17H 2s -0.072822 0.405447 0.399859 -0.022395 -0.065155 0.079566 18C 1s 0.010786 -0.004240 -0.018029 -0.011621 0.020453 0.019054 18C 2s -0.043669 -0.015742 -0.353143 -0.524866 0.176509 0.591695 18C 3s -0.931740 0.332847 2.472853 1.460503 -2.513992 -1.763530 18C 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18C 1px 0.025738 -0.158420 -0.037770 -0.261324 0.060161 -0.036519 18C 1py 0.215211 -0.008035 -0.020254 0.111997 0.028779 -0.077571 18C 2pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18C 2px 1.010983 -0.636251 -0.531968 -0.217840 -0.528738 0.217990 18C 2py -1.338826 -0.141451 -0.390197 -1.175372 1.363532 0.530631 19H 1s 0.442279 -0.016877 -0.126284 0.159525 -0.121049 0.049901 19H 2s 0.530200 0.059606 -0.029235 0.220223 -0.219600 0.010123 108 109 1.99276 2.43780 0.00000 0.00000 -------- -------- 0C 1s 0.012994 -0.091785 0C 2s 0.311155 -0.960530 0C 3s -1.008660 6.191713 0C 1pz 0.000000 0.000000 0C 1px -0.055842 -0.172860 0C 1py -0.069489 0.096201 0C 2pz -0.000000 -0.000000 0C 2px 1.484343 4.060410 0C 2py 2.231424 -2.267800 1C 1s -0.042787 0.089869 1C 2s -1.053672 1.035629 1C 3s 3.941440 -6.620738 1C 1pz 0.000000 -0.000000 1C 1px -0.114618 0.088457 1C 1py -0.130839 0.053638 1C 2pz -0.000000 0.000000 1C 2px 0.940353 -3.642272 1C 2py 1.652067 -2.268471 2C 1s 0.033172 -0.089023 2C 2s 0.875553 -1.024883 2C 3s -3.288516 6.558377 2C 1pz -0.000000 0.000000 2C 1px 0.027098 0.005197 2C 1py 0.182913 -0.103646 2C 2pz 0.000000 -0.000000 2C 2px -0.500200 -0.121369 2C 2py -1.748663 4.262497 3C 1s 0.012994 0.091785 3C 2s 0.311155 0.960530 3C 3s -1.008661 -6.191714 3C 1pz -0.000000 -0.000000 3C 1px 0.055842 -0.172860 3C 1py 0.069489 0.096201 3C 2pz 0.000000 0.000000 3C 2px -1.484342 4.060411 3C 2py -2.231425 -2.267800 4C 1s -0.042787 -0.089869 4C 2s -1.053672 -1.035629 4C 3s 3.941442 6.620737 4C 1pz 0.000000 0.000000 4C 1px 0.114618 0.088457 4C 1py 0.130839 0.053638 4C 2pz -0.000000 -0.000000 4C 2px -0.940353 -3.642271 4C 2py -1.652067 -2.268471 5H 1s 0.022575 -0.282366 5H 2s 0.173657 -0.818607 6H 1s -0.125731 0.284486 6H 2s -0.217749 0.806378 7H 1s 0.022575 0.282366 7H 2s 0.173656 0.818607 8C 1s -0.017844 0.003258 8C 2s -0.444418 -0.117440 8C 3s 1.499743 -1.132500 8C 1pz 0.000000 -0.000000 8C 1px -0.092742 0.112040 8C 1py -0.121112 -0.053813 8C 2pz -0.000000 -0.000000 8C 2px 0.934056 0.367377 8C 2py 1.446870 -0.313611 9C 1s 0.011971 0.001815 9C 2s 0.107809 0.017710 9C 3s -1.489316 0.034817 9C 1pz -0.000000 0.000000 9C 1px 0.119726 -0.008159 9C 1py 0.017131 -0.014999 9C 2pz 0.000000 0.000000 9C 2px 0.574981 -0.012538 9C 2py 0.016663 0.061304 10H 1s 0.102870 -0.005045 10H 2s 0.086886 -0.041727 11H 1s 0.214788 -0.004064 11H 2s 0.312932 -0.033303 12H 1s 0.011874 0.000037 12H 2s 0.007515 0.005984 13C 1s -0.017844 -0.003258 13C 2s -0.444418 0.117440 13C 3s 1.499743 1.132499 13C 1pz 0.000000 -0.000000 13C 1px 0.092742 0.112040 13C 1py 0.121112 -0.053813 13C 2pz -0.000000 0.000000 13C 2px -0.934056 0.367377 13C 2py -1.446869 -0.313611 14H 1s 0.214788 0.004064 14H 2s 0.312932 0.033303 15C 1s 0.011971 -0.001815 15C 2s 0.107809 -0.017710 15C 3s -1.489315 -0.034816 15C 1pz -0.000000 0.000000 15C 1px -0.119726 -0.008159 15C 1py -0.017131 -0.014999 15C 2pz 0.000000 -0.000000 15C 2px -0.574981 -0.012538 15C 2py -0.016663 0.061304 16H 1s 0.102870 0.005045 16H 2s 0.086886 0.041727 17H 1s 0.011874 -0.000037 17H 2s 0.007515 -0.005984 18C 1s 0.033172 0.089023 18C 2s 0.875553 1.024883 18C 3s -3.288517 -6.558376 18C 1pz -0.000000 0.000000 18C 1px -0.027098 0.005197 18C 1py -0.182913 -0.103646 18C 2pz 0.000000 0.000000 18C 2px 0.500200 -0.121369 18C 2py 1.748663 4.262496 19H 1s -0.125731 -0.284486 19H 2s -0.217749 -0.806378 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.013260 1 C : -0.189794 2 C : -0.183700 3 C : -0.013261 4 C : -0.189794 5 H : 0.186338 6 H : 0.186246 7 H : 0.186338 8 C : -0.173677 9 C : -0.371702 10 H : 0.184380 11 H : 0.185431 12 H : 0.189740 13 C : -0.173677 14 H : 0.185431 15 C : -0.371702 16 H : 0.184380 17 H : 0.189740 18 C : -0.183700 19 H : 0.186246 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.993366 s : 2.993366 pz : 1.415607 p : 3.019895 px : 0.725427 py : 0.878861 1 C s : 2.989807 s : 2.989807 pz : 1.487796 p : 3.199987 px : 0.805829 py : 0.906363 2 C s : 2.977482 s : 2.977482 pz : 1.485154 p : 3.206218 px : 0.685972 py : 1.035093 3 C s : 2.993366 s : 2.993366 pz : 1.415607 p : 3.019895 px : 0.725427 py : 0.878861 4 C s : 2.989807 s : 2.989807 pz : 1.487795 p : 3.199987 px : 0.805829 py : 0.906363 5 H s : 0.813662 s : 0.813662 6 H s : 0.813754 s : 0.813754 7 H s : 0.813662 s : 0.813662 8 C s : 2.969404 s : 2.969404 pz : 1.473888 p : 3.204274 px : 0.682638 py : 1.047747 9 C s : 2.965978 s : 2.965978 pz : 1.548338 p : 3.405724 px : 0.778512 py : 1.078874 10 H s : 0.815620 s : 0.815620 11 H s : 0.814569 s : 0.814569 12 H s : 0.810260 s : 0.810260 13 C s : 2.969404 s : 2.969404 pz : 1.473888 p : 3.204274 px : 0.682638 py : 1.047747 14 H s : 0.814569 s : 0.814569 15 C s : 2.965978 s : 2.965978 pz : 1.548338 p : 3.405724 px : 0.778512 py : 1.078874 16 H s : 0.815620 s : 0.815620 17 H s : 0.810260 s : 0.810260 18 C s : 2.977482 s : 2.977482 pz : 1.485154 p : 3.206218 px : 0.685972 py : 1.035093 19 H s : 0.813754 s : 0.813754 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.027340 1 C : -0.088597 2 C : -0.090698 3 C : -0.027340 4 C : -0.088597 5 H : 0.098848 6 H : 0.098059 7 H : 0.098848 8 C : -0.086127 9 C : -0.191581 10 H : 0.092850 11 H : 0.094993 12 H : 0.099593 13 C : -0.086127 14 H : 0.094993 15 C : -0.191581 16 H : 0.092850 17 H : 0.099593 18 C : -0.090698 19 H : 0.098059 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.964219 s : 2.964219 pz : 1.094941 p : 3.063121 px : 0.908821 py : 1.059359 1 C s : 2.964428 s : 2.964428 pz : 1.125626 p : 3.124169 px : 0.940348 py : 1.058195 2 C s : 2.945347 s : 2.945347 pz : 1.131765 p : 3.145351 px : 0.898854 py : 1.114732 3 C s : 2.964219 s : 2.964219 pz : 1.094941 p : 3.063121 px : 0.908821 py : 1.059359 4 C s : 2.964428 s : 2.964428 pz : 1.125626 p : 3.124169 px : 0.940348 py : 1.058195 5 H s : 0.901152 s : 0.901152 6 H s : 0.901941 s : 0.901941 7 H s : 0.901152 s : 0.901152 8 C s : 2.936327 s : 2.936327 pz : 1.127776 p : 3.149800 px : 0.902864 py : 1.119160 9 C s : 2.937636 s : 2.937636 pz : 1.180086 p : 3.253944 px : 0.944156 py : 1.129702 10 H s : 0.907150 s : 0.907150 11 H s : 0.905007 s : 0.905007 12 H s : 0.900407 s : 0.900407 13 C s : 2.936327 s : 2.936327 pz : 1.127776 p : 3.149800 px : 0.902864 py : 1.119160 14 H s : 0.905007 s : 0.905007 15 C s : 2.937636 s : 2.937636 pz : 1.180086 p : 3.253944 px : 0.944156 py : 1.129702 16 H s : 0.907150 s : 0.907150 17 H s : 0.900407 s : 0.900407 18 C s : 2.945347 s : 2.945347 pz : 1.131765 p : 3.145351 px : 0.898854 py : 1.114732 19 H s : 0.901941 s : 0.901941 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0133 6.0000 -0.0133 3.7416 3.7416 0.0000 1 C 6.1898 6.0000 -0.1898 3.7753 3.7753 0.0000 2 C 6.1837 6.0000 -0.1837 3.7631 3.7631 0.0000 3 C 6.0133 6.0000 -0.0133 3.7416 3.7416 0.0000 4 C 6.1898 6.0000 -0.1898 3.7753 3.7753 0.0000 5 H 0.8137 1.0000 0.1863 0.9377 0.9377 0.0000 6 H 0.8138 1.0000 0.1862 0.9359 0.9359 0.0000 7 H 0.8137 1.0000 0.1863 0.9377 0.9377 0.0000 8 C 6.1737 6.0000 -0.1737 3.7784 3.7784 0.0000 9 C 6.3717 6.0000 -0.3717 3.7833 3.7833 0.0000 10 H 0.8156 1.0000 0.1844 0.9353 0.9353 0.0000 11 H 0.8146 1.0000 0.1854 0.9318 0.9318 0.0000 12 H 0.8103 1.0000 0.1897 0.9306 0.9306 0.0000 13 C 6.1737 6.0000 -0.1737 3.7784 3.7784 0.0000 14 H 0.8146 1.0000 0.1854 0.9318 0.9318 0.0000 15 C 6.3717 6.0000 -0.3717 3.7833 3.7833 0.0000 16 H 0.8156 1.0000 0.1844 0.9353 0.9353 0.0000 17 H 0.8103 1.0000 0.1897 0.9306 0.9306 0.0000 18 C 6.1837 6.0000 -0.1837 3.7631 3.7631 0.0000 19 H 0.8138 1.0000 0.1862 0.9359 0.9359 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3341 B( 0-C , 13-C ) : 1.0435 B( 0-C , 18-C ) : 1.3135 B( 1-C , 2-C ) : 1.4280 B( 1-C , 5-H ) : 0.9205 B( 2-C , 3-C ) : 1.3135 B( 2-C , 6-H ) : 0.9259 B( 3-C , 4-C ) : 1.3341 B( 3-C , 8-C ) : 1.0435 B( 4-C , 7-H ) : 0.9205 B( 4-C , 18-C ) : 1.4280 B( 8-C , 9-C ) : 1.8330 B( 8-C , 11-H ) : 0.9220 B( 9-C , 10-H ) : 0.9237 B( 9-C , 12-H ) : 0.9263 B( 13-C , 14-H ) : 0.9220 B( 13-C , 15-C ) : 1.8330 B( 15-C , 16-H ) : 0.9237 B( 15-C , 17-H ) : 0.9263 B( 18-C , 19-H ) : 0.9259 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 36 sec Total time .... 36.358 sec Sum of individual times .... 36.052 sec ( 99.2%) Fock matrix formation .... 21.904 sec ( 60.2%) Coulomb formation .... 10.873 sec ( 49.6% of F) XC integration .... 10.966 sec ( 50.1% of F) Basis function eval. .... 4.845 sec ( 44.2% of XC) Density eval. .... 2.487 sec ( 22.7% of XC) XC-Functional eval. .... 0.585 sec ( 5.3% of XC) XC-Potential eval. .... 1.054 sec ( 9.6% of XC) Diagonalization .... 0.040 sec ( 0.1%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.080 sec ( 0.2%) Initial guess .... 0.064 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.049 sec ( 0.1%) DIIS solution .... 0.009 sec ( 0.0%) Grid generation .... 13.904 sec ( 38.2%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.658822962 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /u/qb/adamlt/orca/cclib/dvb_sp.gbw Electron density file ... /u/qb/adamlt/orca/cclib/dvb_sp.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 0.00000 -0.00000 Nuclear contribution : 0.00000 -0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 38.115 sec (= 0.635 min) GTO integral calculation ... 0.770 sec (= 0.013 min) 2.0 % SCF iterations ... 37.345 sec (= 0.622 min) 98.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 38 seconds 873 msec cclib-1.1/data/ORCA/basicORCA2.6/water_mp2.out0000664000175000017500000005363412106006166020420 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) ================================================================================ INPUT FILE ================================================================================ NAME = water_mp2.inp | 1> #water | 2> | 3> ! MP2 STO-3G | 4> | 5> %output | 6> PrintLevel Normal | 7> Print[ P_MOs ] 1 | 8> Print[ P_Overlap ] 1 | 9> end | 10> | 11> * internal 0 1 | 12> O 0 0 0 0.00 0.00 0.00 | 13> H 1 0 0 0.99 0.00 0.00 | 14> H 1 2 0 0.99 106.0 0.00 | 15> * | 16> | 17> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 0.000000 0.000000 0.000000 H 0.990000 0.000000 0.000000 H -0.272881 0.951649 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 0.000000 0.000000 0.000000 1 H 1.0000 0 1.008 1.870865 0.000000 0.000000 2 H 1.0000 0 1.008 -0.515680 1.798391 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000 0.000 0.000 H 1 0 0 0.990000 0.000 0.000 H 1 2 0 0.990000 106.000 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000 0.000 0.000 H 1 0 0 1.870865 0.000 0.000 H 1 2 0 1.870865 106.000 0.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 15 # of primitive gaussian functions ... 21 # of contracted shell ... 5 # of contracted basis functions ... 7 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.000 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) General Settings: Integral files IntName .... water_mp2 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 7 Nuclear Repulsion ENuc .... 8.8868347827 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.639e-01 Time for diagonalization ... 0.243 sec Time for construction of square roots ... 0.035 sec Total time needed ... 0.278 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.236704 0.000000 0.000000 0.000000 0.049925 1 0.236704 1.000000 0.000000 0.000000 0.000000 0.453519 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 1.000000 0.000000 0.381820 4 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 5 0.049925 0.453519 0.000000 0.381820 0.000000 1.000000 6 0.049925 0.453519 0.000000 -0.105244 0.367029 0.228256 6 0 0.049925 1 0.453519 2 0.000000 3 -0.105244 4 0.367029 5 0.228256 6 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 3304 ( 0.0 sec) # of grid points (after weights+screening) ... 3012 ( 0.0 sec) Reduced shell lists constructed in 0.0 sec Total number of grid points ... 3012 Total number of batches ... 48 Average number of points per batch ... 62 Average number of grid points per atom ... 1004 Average number of shells per batch ... 4.78 (95.51%) Average number of basis functions per batch ... 6.73 (96.21%) Average number of large shells per batch ... 4.41 (92.31%) Average number of large basis fcns per batch ... 6.37 (94.55%) Time for grid setup = 0.133 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Starting the XC term evaluation ... done ( 1.1 sec) Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.1 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -74.9039538566 0.000000000000 0.06907492 0.01877741 0.2193342 0.7000 1 -74.9224121877 -0.018458331010 0.05873635 0.01612164 0.1610214 0.7000 ***Turning on DIIS*** 2 -74.9353728421 -0.012960654425 0.04207120 0.01157345 0.1111796 0.7000 3 -75.1043248940 -0.168952051961 0.09421393 0.02595524 0.0756033 0.0000 4 -74.9545297540 0.149795140025 0.00590687 0.00110395 0.0037038 0.0000 5 -74.9626881880 -0.008158433957 0.00297228 0.00052601 0.0011770 0.0000 6 -74.9641815596 -0.001493371670 0.00102980 0.00020291 0.0002610 0.0000 7 -74.9643544691 -0.000172909448 0.00020792 0.00005222 0.0000756 0.0000 8 -74.9643403593 0.000014109816 0.00004719 0.00001363 0.0000193 0.0000 9 -74.9643289064 0.000011452885 0.00000161 0.00000046 0.0000007 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -74.96432845 Eh -2039.83185 eV Components: Nuclear Repulsion : 8.88683478 Eh 241.81700 eV Electronic Energy : -83.85116324 Eh -2281.64885 eV One Electron Energy: -121.83986405 Eh -3315.34799 eV Two Electron Energy: 37.98870082 Eh 1033.69914 eV Virial components: Potential Energy : -149.48114126 Eh -4067.48649 eV Kinetic Energy : 74.51681281 Eh 2027.65464 eV Virial Ratio : 2.00600557 --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.5185e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 3.6015e-08 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.0873e-08 Tolerance : 1.0000e-06 Last DIIS Error ... 2.2563e-08 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (water_mp2.gbw) **** **** DENSITY FILE WAS UPDATED (water_mp2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (water_mp2.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -20.243758 -550.8468 1 2.0000 -1.250636 -34.0307 2 2.0000 -0.603156 -16.4123 3 2.0000 -0.445468 -12.1215 4 2.0000 -0.388214 -10.5636 5 0.0000 0.570730 15.5300 6 0.0000 0.708570 19.2807 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -20.24376 -1.25064 -0.60316 -0.44547 -0.38821 0.57073 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s 0.994203 0.234219 -0.000000 0.100457 -0.000000 0.128348 0O 2s 0.025915 -0.845889 0.000000 -0.521388 0.000000 -0.832494 0O 1pz -0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0O 1px 0.002403 -0.070437 0.481821 0.465963 -0.000000 -0.440905 0O 1py 0.003189 -0.093474 -0.363078 0.618354 -0.000000 -0.585101 1H 1s -0.005627 -0.156448 0.446378 0.289072 -0.000000 0.775788 2H 1s -0.005627 -0.156448 -0.446378 0.289071 -0.000000 0.775788 6 0.70857 0.00000 -------- 0O 1s -0.000000 0O 2s 0.000000 0O 1pz -0.000000 0O 1px 0.779847 0O 1py -0.587657 1H 1s -0.808900 2H 1s 0.808900 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.339198 1 H : 0.169599 2 H : 0.169599 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.833843 s : 3.833843 pz : 2.000000 p : 4.505355 px : 1.198585 py : 1.306770 1 H s : 0.830401 s : 0.830401 2 H s : 0.830401 s : 0.830401 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.237853 1 H : 0.118927 2 H : 0.118927 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.693544 s : 3.693544 pz : 2.000000 p : 4.544309 px : 1.220023 py : 1.324286 1 H s : 0.881073 s : 0.881073 2 H s : 0.881073 s : 0.881073 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.3392 8.0000 -0.3392 1.9169 1.9169 0.0000 1 H 0.8304 1.0000 0.1696 0.9712 0.9712 0.0000 2 H 0.8304 1.0000 0.1696 0.9712 0.9712 0.0000 Mayer bond orders larger than 0.1 B( 0-O , 1-H ) : 0.9584 B( 0-O , 2-H ) : 0.9584 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 2 sec Total time .... 2.224 sec Sum of individual times .... 2.896 sec (130.2%) Fock matrix formation .... 1.905 sec ( 85.7%) Diagonalization .... 0.004 sec ( 0.2%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.024 sec ( 1.1%) Initial guess .... 0.794 sec ( 35.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.038 sec ( 1.7%) ------------------------------------------------------------------------------ ORCA MP2 CALCULATION ------------------------------------------------------------------------------ ---------- MP2 ENERGY (disk based algorithm) ---------- Dimension of the basis ... 7 Memory devoted to MP2 ... 256 MB Frozen core cutoff ... -5.000e+00 Eh Virtual cutoff ... 1.000e+03 Eh Data format for buffers ... FLOAT Compression type for matrix containers ... UNCOMPRESSED ------------------------------- PARTIAL EXCHANGE TRANSFORMATION ------------------------------- Transformation type ... one-operator Generation of integrals (i,mue|j,nue) ... ON Generation of integrals (mue,kappa|nue,tau)... OFF Dimension of the basis ... 7 Number of internal MOs ... 4 (1-4) Pair cutoff ... 1.000e-11 Eh Number of AO pairs in the trafo ... 28 Total Number of distinct AO pairs ... 28 Memory devoted for trafo ... 256.0 MB Max. Number of MO pairs treated together ... 1369568 Number Format for Storage ... Float (4 Byte) Starting integral evaluation: Closing buffer AOK ( 0.00 GB; CompressionRatio= 0.73) ... done with AO integral generation Number of MO pairs included in the trafo ... 10 ... Now sorting integrals IBATCH = 1 of 1 Closing buffer KAO ( 0.00 GB; CompressionRatio= 0.97) N(AO-Batches) Done ... 375 N(AO-Batches) Skipped ... 0 N(IJ)-pairs Skipped ... 0 TOTAL TIME for half transformation ... 0.501 sec AO-integral generation ... 0.246 sec Half transformation ... 0.233 sec K-integral sorting ... 0.010 sec Finished integral transformation - now doing MP2 part OPERATOR COMBINATION 0 0: ij=( 1.. 4, 1.. 4) Internal MO 3 ----------------------------------------------- MP2 CORRELATION ENERGY : -0.037954970 Eh ----------------------------------------------- --------------------------------------- MP2 TOTAL ENERGY: -75.002283425 Eh --------------------------------------- ------------------------- ---------------- FINAL SINGLE POINT ENERGY -75.002283425 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** WARNING: The energy has been calculated at the MP2 level but the densities used in the property calculations are still SCF densities MP2 response densities have not been calculated use %mp2 Density relaxed end or %mp2 Density unrelaxed end --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... water_mp2.gbw Electron density file ... water_mp2.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.20068 -0.26631 0.00000 Nuclear contribution : 0.59691 0.79213 0.00000 ----------------------------------------- Total Dipole Moment : 0.39623 0.52582 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.65839 Magnitude (Debye) : 1.67351 Timings for individual modules: Sum of individual times ... 7.926 sec (= 0.132 min) GTO integral calculation ... 1.144 sec (= 0.019 min) 14.4 % SCF iterations ... 4.697 sec (= 0.078 min) 59.3 % MP2 module ... 2.085 sec (= 0.035 min) 26.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 650 msec cclib-1.1/data/ORCA/basicORCA2.6/dvb_raman.out0000664000175000017500000106157312106006166020453 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) Building standard basis: Your calculation utilizes the basis: 3-21G Cite in your paper: H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc. 102 939 (1980) Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc. 104, 2797 (1983). K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. E.D. Glendening and D. Feller, J. Phys. Chem. (to be published) Done building standard basis ================================================================================ INPUT FILE ================================================================================ NAME = /u/qb/adamlt/orca/cclib/dvb_raman.inp | 1> #divinyl-benzene | 2> | 3> ! RKS B3LYP NumFreq | 4> | 5> %elprop Polar 1 | 6> end | 7> | 8> %basis basis _3_21G | 9> end | 10> | 11> * xyz 0 1 | 12> C -1.253473 0.673562 -0.001768 | 13> C -1.188216 -0.732524 -0.001718 | 14> C 0.037911 -1.386348 -0.001787 | 15> C 1.253472 -0.673562 -0.000787 | 16> C 1.188215 0.732524 -0.000806 | 17> H -2.101734 -1.315291 -0.002520 | 18> H 0.066487 -2.471490 -0.001436 | 19> H 2.101733 1.315292 -0.000537 | 20> C 2.520853 -1.426335 -0.000357 | 21> C 3.758089 -0.917661 0.002362 | 22> H 3.950789 0.150588 0.004752 | 23> H 2.402195 -2.508463 -0.002691 | 24> H 4.631443 -1.560406 0.002911 | 25> C -2.520854 1.426334 -0.001230 | 26> H -2.402198 2.508461 -0.003945 | 27> C -3.758087 0.917662 0.002788 | 28> H -3.950784 -0.150586 0.006095 | 29> H -4.631440 1.560407 0.003945 | 30> C -0.037911 1.386348 -0.001865 | 31> H -0.066488 2.471490 -0.001404 | 32> * | 33> | 34> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253473 0.673562 -0.001768 C -1.188216 -0.732524 -0.001718 C 0.037911 -1.386348 -0.001787 C 1.253472 -0.673562 -0.000787 C 1.188215 0.732524 -0.000806 H -2.101734 -1.315291 -0.002520 H 0.066487 -2.471490 -0.001436 H 2.101733 1.315292 -0.000537 C 2.520853 -1.426335 -0.000357 C 3.758089 -0.917661 0.002362 H 3.950789 0.150588 0.004752 H 2.402195 -2.508463 -0.002691 H 4.631443 -1.560406 0.002911 C -2.520854 1.426334 -0.001230 H -2.402198 2.508461 -0.003945 C -3.758087 0.917662 0.002788 H -3.950784 -0.150586 0.006095 H -4.631440 1.560407 0.003945 C -0.037911 1.386348 -0.001865 H -0.066488 2.471490 -0.001404 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368766 1.272872 -0.003341 1 C 6.0000 0 12.011 -2.245446 -1.384296 -0.003247 2 C 6.0000 0 12.011 0.071643 -2.619869 -0.003377 3 C 6.0000 0 12.011 2.368764 -1.272872 -0.001487 4 C 6.0000 0 12.011 2.245444 1.384296 -0.001523 5 H 1.0000 0 1.008 -3.971778 -2.485588 -0.004762 6 H 1.0000 0 1.008 0.125645 -4.670529 -0.002714 7 H 1.0000 0 1.008 3.971776 2.485590 -0.001015 8 C 6.0000 0 12.011 4.763814 -2.695435 -0.000675 9 C 6.0000 0 12.011 7.101896 -1.734161 0.004464 10 H 1.0000 0 1.008 7.466053 0.284576 0.008980 11 H 1.0000 0 1.008 4.539578 -4.740400 -0.005085 12 H 1.0000 0 1.008 8.752328 -2.948797 0.005501 13 C 6.0000 0 12.011 -4.763816 2.695433 -0.002324 14 H 1.0000 0 1.008 -4.539584 4.740396 -0.007455 15 C 6.0000 0 12.011 -7.101892 1.734163 0.005269 16 H 1.0000 0 1.008 -7.466044 -0.284572 0.011518 17 H 1.0000 0 1.008 -8.752322 2.948799 0.007455 18 C 6.0000 0 12.011 -0.071643 2.619869 -0.003524 19 H 1.0000 0 1.008 -0.125647 4.670529 -0.002653 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407599 0.000 0.000 C 2 1 0 1.389559 120.726 0.000 C 3 2 1 1.409132 121.545 0.054 C 4 3 2 1.407599 117.729 359.949 H 2 1 3 1.083574 119.878 180.055 H 3 2 1 1.085518 119.577 179.981 H 5 4 3 1.083575 119.878 180.029 C 4 3 2 1.474083 118.905 179.975 C 9 4 3 1.337726 126.942 180.096 H 10 9 4 1.085493 122.575 0.000 H 9 4 3 1.088617 114.451 0.105 H 10 9 4 1.084375 121.299 179.970 C 1 2 3 1.474083 123.366 180.022 H 14 1 2 1.088616 114.451 180.150 C 14 1 2 1.337725 126.942 0.183 H 16 14 1 1.085494 122.575 0.000 H 16 14 1 1.084374 121.299 179.930 C 5 4 3 1.389558 120.726 0.000 H 19 5 4 1.085518 119.577 179.972 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.660029 0.000 0.000 C 2 1 0 2.625936 120.726 0.000 C 3 2 1 2.662925 121.545 0.054 C 4 3 2 2.660029 117.729 359.949 H 2 1 3 2.047698 119.878 180.055 H 3 2 1 2.051372 119.577 179.981 H 5 4 3 2.047699 119.878 180.029 C 4 3 2 2.785668 118.905 179.975 C 9 4 3 2.527984 126.942 180.096 H 10 9 4 2.051324 122.575 0.000 H 9 4 3 2.057227 114.451 0.105 H 10 9 4 2.049211 121.299 179.970 C 1 2 3 2.785667 123.366 180.022 H 14 1 2 2.057226 114.451 180.150 C 14 1 2 2.527983 126.942 0.183 H 16 14 1 2.051326 122.575 0.000 H 16 14 1 2.049210 121.299 179.930 C 5 4 3 2.625935 120.726 0.000 H 19 5 4 2.051372 119.577 179.972 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 3s2p pattern {321/21} Group 2 Type H : 3s contracted to 2s pattern {21} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 70 # of contracted basis functions ... 110 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /u/qb/adamlt/orca/cclib/dvb_raman Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 110 Nuclear Repulsion ENuc .... 450.3477019147 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.047 sec Time for construction of square roots ... 0.025 sec Total time needed ... 0.073 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.0 sec) # of grid points (after weights+screening) ... 21942 ( 0.3 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.20 (64.57%) Average number of basis functions per batch ... 75.79 (68.90%) Average number of large shells per batch ... 34.06 (75.35%) Average number of large basis fcns per batch ... 58.31 (76.93%) Time for grid setup = 0.946 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 69.992302141 EX = -54.326909145 EC = -2.300838878 EX+EC = -56.627748023 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.1 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.5075711306 0.000000000000 0.03559237 0.00242163 0.1424344 0.7000 1 -384.5752421935 -0.067671062837 0.02919787 0.00189925 0.0783192 0.7000 ***Turning on DIIS*** 2 -384.6077503485 -0.032508155048 0.05217393 0.00350521 0.0339699 0.0000 3 -384.6547574537 -0.047007105150 0.02123787 0.00133651 0.0377566 0.0000 4 -384.6651719889 -0.010414535264 0.00600263 0.00036177 0.0060148 0.0000 5 -384.6655525633 -0.000380574429 0.00202330 0.00010590 0.0021406 0.0000 6 -384.6655790562 -0.000026492815 0.00060952 0.00003996 0.0003111 0.0000 7 -384.6655807872 -0.000001731022 0.00016482 0.00000827 0.0001009 0.0000 8 -384.6655808227 -0.000000035543 0.00008829 0.00000392 0.0000667 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84416 ( 1.3 sec) Reduced shell lists constructed in 2.1 sec Total number of grid points ... 84416 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.80 (66.86%) Average number of basis functions per batch ... 78.11 (71.01%) Average number of large shells per batch ... 36.12 (77.16%) Average number of large basis fcns per batch ... 61.54 (78.79%) Final grid set up in 3.8 sec Final integration ... done ( 3.8 sec) Change in XC energy ... -0.001053536 Integrated number of electrons ... 69.999076944 Previous integrated no of electrons ... 69.996349436 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -384.66663440 Eh -10467.04839 eV Components: Nuclear Repulsion : 450.34770191 Eh 12254.27621 eV Electronic Energy : -835.01433631 Eh -22721.32460 eV One Electron Energy: -1409.46722975 Eh -38352.58995 eV Two Electron Energy: 574.45289344 Eh 15631.26535 eV Virial components: Potential Energy : -766.11991179 Eh -20846.65908 eV Kinetic Energy : 381.45327740 Eh 10379.61070 eV Virial Ratio : 2.00842399 DFT components: N(Alpha) : 34.999538472247 electrons N(Beta) : 34.999538472247 electrons N(Total) : 69.999076944494 electrons E(X) : -43.744464212319 Eh E(C) : -2.723965645308 Eh E(XC) : -46.468429857627 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.9236e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.4862e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 6.8188e-07 Tolerance : 1.0000e-06 Last DIIS Error ... 1.0369e-05 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_raman.gbw) **** **** DENSITY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_raman.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_raman.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.138179 -275.8669 1 2.0000 -10.138093 -275.8646 2 2.0000 -10.130081 -275.6466 3 2.0000 -10.130071 -275.6463 4 2.0000 -10.128253 -275.5969 5 2.0000 -10.128231 -275.5963 6 2.0000 -10.126577 -275.5512 7 2.0000 -10.126271 -275.5429 8 2.0000 -10.117780 -275.3119 9 2.0000 -10.117774 -275.3117 10 2.0000 -0.865725 -23.5570 11 2.0000 -0.805868 -21.9282 12 2.0000 -0.766961 -20.8695 13 2.0000 -0.749895 -20.4052 14 2.0000 -0.716344 -19.4922 15 2.0000 -0.639111 -17.3907 16 2.0000 -0.609033 -16.5722 17 2.0000 -0.573958 -15.6178 18 2.0000 -0.557636 -15.1737 19 2.0000 -0.504983 -13.7409 20 2.0000 -0.491441 -13.3724 21 2.0000 -0.457127 -12.4387 22 2.0000 -0.448313 -12.1989 23 2.0000 -0.442063 -12.0288 24 2.0000 -0.424151 -11.5414 25 2.0000 -0.405925 -11.0455 26 2.0000 -0.390887 -10.6363 27 2.0000 -0.381265 -10.3745 28 2.0000 -0.355465 -9.6724 29 2.0000 -0.347137 -9.4458 30 2.0000 -0.336568 -9.1582 31 2.0000 -0.320981 -8.7341 32 2.0000 -0.268130 -7.2960 33 2.0000 -0.253093 -6.8868 34 2.0000 -0.209742 -5.7072 35 0.0000 -0.042825 -1.1653 36 0.0000 0.006736 0.1833 37 0.0000 0.025973 0.7067 38 0.0000 0.097282 2.6471 39 0.0000 0.114701 3.1211 40 0.0000 0.121170 3.2971 41 0.0000 0.138572 3.7706 42 0.0000 0.144383 3.9288 43 0.0000 0.158498 4.3129 44 0.0000 0.191737 5.2173 45 0.0000 0.192258 5.2315 46 0.0000 0.220886 6.0105 47 0.0000 0.224475 6.1081 48 0.0000 0.231118 6.2889 49 0.0000 0.261830 7.1246 50 0.0000 0.277323 7.5462 51 0.0000 0.309353 8.4177 52 0.0000 0.331572 9.0223 53 0.0000 0.363782 9.8988 54 0.0000 0.379341 10.3221 55 0.0000 0.389741 10.6051 56 0.0000 0.448424 12.2019 57 0.0000 0.467239 12.7139 58 0.0000 0.582122 15.8400 59 0.0000 0.585442 15.9303 60 0.0000 0.619643 16.8609 61 0.0000 0.672423 18.2971 62 0.0000 0.687162 18.6982 63 0.0000 0.691039 18.8036 64 0.0000 0.716087 19.4852 65 0.0000 0.719219 19.5705 66 0.0000 0.721134 19.6226 67 0.0000 0.746639 20.3166 68 0.0000 0.772549 21.0216 69 0.0000 0.782111 21.2818 70 0.0000 0.796271 21.6671 71 0.0000 0.803756 21.8708 72 0.0000 0.807161 21.9634 73 0.0000 0.824865 22.4452 74 0.0000 0.842054 22.9129 75 0.0000 0.852573 23.1991 76 0.0000 0.859867 23.3976 77 0.0000 0.887478 24.1489 78 0.0000 0.888503 24.1768 79 0.0000 0.899818 24.4847 80 0.0000 0.965543 26.2731 81 0.0000 0.988472 26.8970 82 0.0000 1.003532 27.3068 83 0.0000 1.014403 27.6026 84 0.0000 1.014933 27.6170 85 0.0000 1.062876 28.9216 86 0.0000 1.082049 29.4433 87 0.0000 1.120767 30.4968 88 0.0000 1.142674 31.0929 89 0.0000 1.183868 32.2139 90 0.0000 1.205898 32.8133 91 0.0000 1.241682 33.7870 92 0.0000 1.286593 35.0091 93 0.0000 1.313336 35.7368 94 0.0000 1.353925 36.8412 95 0.0000 1.382487 37.6184 96 0.0000 1.433395 39.0037 97 0.0000 1.456894 39.6431 98 0.0000 1.486007 40.4353 99 0.0000 1.517685 41.2973 100 0.0000 1.554119 42.2887 101 0.0000 1.562629 42.5202 102 0.0000 1.595882 43.4251 103 0.0000 1.628472 44.3119 104 0.0000 1.629102 44.3290 105 0.0000 1.830197 49.8010 106 0.0000 1.920007 52.2447 107 0.0000 1.950876 53.0847 108 0.0000 2.026439 55.1408 109 0.0000 2.484801 67.6132 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.015512 1 C : -0.190500 2 C : -0.180247 3 C : -0.015512 4 C : -0.190501 5 H : 0.185301 6 H : 0.184918 7 H : 0.185301 8 C : -0.170247 9 C : -0.373604 10 H : 0.184874 11 H : 0.184796 12 H : 0.190221 13 C : -0.170247 14 H : 0.184796 15 C : -0.373604 16 H : 0.184874 17 H : 0.190221 18 C : -0.180247 19 H : 0.184918 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.016401 s : 3.016401 pz : 1.388047 p : 2.999111 px : 0.721747 py : 0.889316 1 C s : 3.009687 s : 3.009687 pz : 1.470243 p : 3.180813 px : 0.800276 py : 0.910294 2 C s : 2.993389 s : 2.993389 pz : 1.464657 p : 3.186857 px : 0.677363 py : 1.044837 3 C s : 3.016401 s : 3.016401 pz : 1.388047 p : 2.999111 px : 0.721747 py : 0.889316 4 C s : 3.009688 s : 3.009688 pz : 1.470243 p : 3.180813 px : 0.800276 py : 0.910294 5 H s : 0.814699 s : 0.814699 6 H s : 0.815082 s : 0.815082 7 H s : 0.814699 s : 0.814699 8 C s : 2.983725 s : 2.983725 pz : 1.452836 p : 3.186522 px : 0.674081 py : 1.059605 9 C s : 2.976558 s : 2.976558 pz : 1.534735 p : 3.397046 px : 0.774784 py : 1.087528 10 H s : 0.815126 s : 0.815126 11 H s : 0.815204 s : 0.815204 12 H s : 0.809779 s : 0.809779 13 C s : 2.983724 s : 2.983724 pz : 1.452835 p : 3.186522 px : 0.674083 py : 1.059605 14 H s : 0.815204 s : 0.815204 15 C s : 2.976557 s : 2.976557 pz : 1.534734 p : 3.397047 px : 0.774785 py : 1.087528 16 H s : 0.815126 s : 0.815126 17 H s : 0.809779 s : 0.809779 18 C s : 2.993389 s : 2.993389 pz : 1.464657 p : 3.186857 px : 0.677363 py : 1.044837 19 H s : 0.815082 s : 0.815082 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.029278 1 C : -0.085774 2 C : -0.087497 3 C : -0.029278 4 C : -0.085774 5 H : 0.097325 6 H : 0.096068 7 H : 0.097324 8 C : -0.083908 9 C : -0.189697 10 H : 0.091317 11 H : 0.093262 12 H : 0.098182 13 C : -0.083908 14 H : 0.093262 15 C : -0.189697 16 H : 0.091318 17 H : 0.098182 18 C : -0.087497 19 H : 0.096068 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.982732 s : 2.982732 pz : 1.071828 p : 3.046546 px : 0.903815 py : 1.070903 1 C s : 2.980679 s : 2.980679 pz : 1.105183 p : 3.105095 px : 0.936257 py : 1.063654 2 C s : 2.957211 s : 2.957211 pz : 1.111436 p : 3.130286 px : 0.893000 py : 1.125850 3 C s : 2.982732 s : 2.982732 pz : 1.071828 p : 3.046546 px : 0.903815 py : 1.070903 4 C s : 2.980679 s : 2.980679 pz : 1.105183 p : 3.105094 px : 0.936257 py : 1.063654 5 H s : 0.902675 s : 0.902675 6 H s : 0.903932 s : 0.903932 7 H s : 0.902676 s : 0.902676 8 C s : 2.946657 s : 2.946657 pz : 1.108941 p : 3.137252 px : 0.897306 py : 1.131004 9 C s : 2.944969 s : 2.944969 pz : 1.166038 p : 3.244728 px : 0.940846 py : 1.137843 10 H s : 0.908683 s : 0.908683 11 H s : 0.906738 s : 0.906738 12 H s : 0.901818 s : 0.901818 13 C s : 2.946656 s : 2.946656 pz : 1.108941 p : 3.137252 px : 0.897308 py : 1.131004 14 H s : 0.906738 s : 0.906738 15 C s : 2.944968 s : 2.944968 pz : 1.166038 p : 3.244729 px : 0.940847 py : 1.137843 16 H s : 0.908682 s : 0.908682 17 H s : 0.901818 s : 0.901818 18 C s : 2.957211 s : 2.957211 pz : 1.111436 p : 3.130286 px : 0.893000 py : 1.125850 19 H s : 0.903932 s : 0.903932 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0155 6.0000 -0.0155 3.7444 3.7444 0.0000 1 C 6.1905 6.0000 -0.1905 3.7790 3.7790 -0.0000 2 C 6.1802 6.0000 -0.1802 3.7646 3.7646 -0.0000 3 C 6.0155 6.0000 -0.0155 3.7444 3.7444 -0.0000 4 C 6.1905 6.0000 -0.1905 3.7790 3.7790 -0.0000 5 H 0.8147 1.0000 0.1853 0.9369 0.9369 -0.0000 6 H 0.8151 1.0000 0.1849 0.9352 0.9352 -0.0000 7 H 0.8147 1.0000 0.1853 0.9369 0.9369 -0.0000 8 C 6.1702 6.0000 -0.1702 3.7831 3.7831 -0.0000 9 C 6.3736 6.0000 -0.3736 3.7851 3.7851 -0.0000 10 H 0.8151 1.0000 0.1849 0.9335 0.9335 -0.0000 11 H 0.8152 1.0000 0.1848 0.9305 0.9305 0.0000 12 H 0.8098 1.0000 0.1902 0.9288 0.9288 -0.0000 13 C 6.1702 6.0000 -0.1702 3.7831 3.7831 0.0000 14 H 0.8152 1.0000 0.1848 0.9305 0.9305 0.0000 15 C 6.3736 6.0000 -0.3736 3.7851 3.7851 -0.0000 16 H 0.8151 1.0000 0.1849 0.9335 0.9335 -0.0000 17 H 0.8098 1.0000 0.1902 0.9288 0.9288 -0.0000 18 C 6.1802 6.0000 -0.1802 3.7646 3.7646 0.0000 19 H 0.8151 1.0000 0.1849 0.9352 0.9352 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3434 B( 0-C , 13-C ) : 1.0540 B( 0-C , 18-C ) : 1.3204 B( 1-C , 2-C ) : 1.4350 B( 1-C , 5-H ) : 0.9226 B( 2-C , 3-C ) : 1.3204 B( 2-C , 6-H ) : 0.9279 B( 3-C , 4-C ) : 1.3434 B( 3-C , 8-C ) : 1.0540 B( 4-C , 7-H ) : 0.9226 B( 4-C , 18-C ) : 1.4350 B( 8-C , 9-C ) : 1.8375 B( 8-C , 11-H ) : 0.9233 B( 9-C , 10-H ) : 0.9248 B( 9-C , 12-H ) : 0.9275 B( 13-C , 14-H ) : 0.9233 B( 13-C , 15-C ) : 1.8375 B( 15-C , 16-H ) : 0.9248 B( 15-C , 17-H ) : 0.9275 B( 18-C , 19-H ) : 0.9279 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 40 sec Total time .... 40.841 sec Sum of individual times .... 43.310 sec (106.0%) Fock matrix formation .... 35.958 sec ( 88.0%) Coulomb formation .... 22.247 sec ( 61.9% of F) XC integration .... 13.594 sec ( 37.8% of F) Basis function eval. .... 3.521 sec ( 25.9% of XC) Density eval. .... 2.587 sec ( 19.0% of XC) XC-Functional eval. .... 0.858 sec ( 6.3% of XC) XC-Potential eval. .... 3.812 sec ( 28.0% of XC) Diagonalization .... 0.097 sec ( 0.2%) Density matrix formation .... 0.004 sec ( 0.0%) Population analysis .... 0.049 sec ( 0.1%) Initial guess .... 1.985 sec ( 4.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.521 sec ( 1.3%) Grid generation .... 4.697 sec ( 11.5%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666634398 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) Polarizability ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... Analytic (CP-SCF) GBWName ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Electron density file ... /u/qb/adamlt/orca/cclib/dvb_raman.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 -0.00000 -0.00819 Nuclear contribution : 0.00000 0.00000 0.00895 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.00076 ----------------------------------------- Magnitude (a.u.) : 0.00076 Magnitude (Debye) : 0.00192 Transforming and storing MO dipole integrals ...done ... starting polarizability calculation Opening the Dipole integral file ... (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)done Reading Dipole-MO integrals ... done Solving CP-SCF equations ... ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466248953 CP-SCF ITERATION 2: 0.121326648 CP-SCF ITERATION 3: 0.005036645 CP-SCF ITERATION 4: 0.000590330 CP-SCF ITERATION 5: 0.000089212 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 110.349 sec Density formation ... 0.034 sec ( 0.0%) J/K formation ... 31.666 sec ( 28.7%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 74.918 sec ( 67.9%) FXC calculation ... 0.894 sec ( 1.2% of xc) Basis function evaluation ... 8.781 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) done Reading CP-SCF coefficients ... done Doing the polarizability tensor ... done Cleaning up ... done ------------------------- THE POLARIZABILITY TENSOR ------------------------- The raw cartesian tensor (atomic units): 192.46159 -21.25332 -0.00296 -21.25332 101.37282 -0.00444 -0.00296 -0.00444 24.98203 diagonalized tensor: 24.98203 96.65794 197.17648 0.00003 0.21658 -0.97627 0.00007 0.97627 0.21658 1.00000 -0.00007 0.00001 Isotropic polarizability : 106.27215 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 20 Central differences ... NOT used Number of displacements ... 60 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 The output will be reduced. Please look at the following files: SCF program output ... >/u/qb/adamlt/orca/cclib/dvb_raman.lastscf Integral program output ... >/u/qb/adamlt/orca/cclib/dvb_raman.lastint Gradient program output ... >/u/qb/adamlt/orca/cclib/dvb_raman.lastgrad Dipole moment program output ... >/u/qb/adamlt/orca/cclib/dvb_raman.lastmom <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466249354 CP-SCF ITERATION 2: 0.121325004 CP-SCF ITERATION 3: 0.005036653 CP-SCF ITERATION 4: 0.000590327 CP-SCF ITERATION 5: 0.000089210 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 113.216 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 32.597 sec ( 28.8%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 76.873 sec ( 67.9%) FXC calculation ... 0.987 sec ( 1.3% of xc) Basis function evaluation ... 9.126 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465894442 CP-SCF ITERATION 2: 0.120927584 CP-SCF ITERATION 3: 0.005024923 CP-SCF ITERATION 4: 0.000579260 CP-SCF ITERATION 5: 0.000083010 CP-SCF ITERATION 6: 0.000010516 CP-SCF ITERATION 7: 0.000000444 CP-SCF timings: Total time spend in CP-SCF loops ... 112.181 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.844 sec ( 28.4%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 76.594 sec ( 68.3%) FXC calculation ... 0.928 sec ( 1.2% of xc) Basis function evaluation ... 9.021 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465162142 CP-SCF ITERATION 2: 0.121900526 CP-SCF ITERATION 3: 0.005044671 CP-SCF ITERATION 4: 0.000599120 CP-SCF ITERATION 5: 0.000093960 CP-SCF ITERATION 6: 0.000010816 CP-SCF ITERATION 7: 0.000000444 CP-SCF timings: Total time spend in CP-SCF loops ... 111.594 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.832 sec ( 28.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 76.107 sec ( 68.2%) FXC calculation ... 0.931 sec ( 1.2% of xc) Basis function evaluation ... 9.029 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466250485 CP-SCF ITERATION 2: 0.121326179 CP-SCF ITERATION 3: 0.005036694 CP-SCF ITERATION 4: 0.000590341 CP-SCF ITERATION 5: 0.000089218 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 112.171 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.807 sec ( 28.4%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 76.675 sec ( 68.4%) FXC calculation ... 0.961 sec ( 1.3% of xc) Basis function evaluation ... 9.059 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.464955130 CP-SCF ITERATION 2: 0.121005103 CP-SCF ITERATION 3: 0.005031460 CP-SCF ITERATION 4: 0.000593365 CP-SCF ITERATION 5: 0.000090229 CP-SCF ITERATION 6: 0.000010747 CP-SCF ITERATION 7: 0.000000434 CP-SCF timings: Total time spend in CP-SCF loops ... 107.652 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.592 sec ( 29.3%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.172 sec ( 67.0%) FXC calculation ... 1.014 sec ( 1.4% of xc) Basis function evaluation ... 8.434 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466553254 CP-SCF ITERATION 2: 0.120951622 CP-SCF ITERATION 3: 0.005020754 CP-SCF ITERATION 4: 0.000581428 CP-SCF ITERATION 5: 0.000084415 CP-SCF ITERATION 6: 0.000010610 CP-SCF ITERATION 7: 0.000000450 CP-SCF timings: Total time spend in CP-SCF loops ... 108.541 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.979 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.415 sec ( 66.7%) FXC calculation ... 1.096 sec ( 1.5% of xc) Basis function evaluation ... 8.482 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466256248 CP-SCF ITERATION 2: 0.121329197 CP-SCF ITERATION 3: 0.005036721 CP-SCF ITERATION 4: 0.000590338 CP-SCF ITERATION 5: 0.000089214 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 108.029 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.623 sec ( 29.3%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.529 sec ( 67.1%) FXC calculation ... 0.986 sec ( 1.4% of xc) Basis function evaluation ... 8.457 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466031650 CP-SCF ITERATION 2: 0.121421460 CP-SCF ITERATION 3: 0.005024439 CP-SCF ITERATION 4: 0.000582216 CP-SCF ITERATION 5: 0.000085398 CP-SCF ITERATION 6: 0.000010614 CP-SCF ITERATION 7: 0.000000455 CP-SCF timings: Total time spend in CP-SCF loops ... 107.678 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.767 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.052 sec ( 66.9%) FXC calculation ... 0.932 sec ( 1.3% of xc) Basis function evaluation ... 8.457 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465354325 CP-SCF ITERATION 2: 0.121216589 CP-SCF ITERATION 3: 0.005031962 CP-SCF ITERATION 4: 0.000591974 CP-SCF ITERATION 5: 0.000090320 CP-SCF ITERATION 6: 0.000010736 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 107.507 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.622 sec ( 29.4%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.105 sec ( 67.1%) FXC calculation ... 0.965 sec ( 1.3% of xc) Basis function evaluation ... 8.460 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466251231 CP-SCF ITERATION 2: 0.121326495 CP-SCF ITERATION 3: 0.005036632 CP-SCF ITERATION 4: 0.000590312 CP-SCF ITERATION 5: 0.000089204 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.269 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.621 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.937 sec ( 67.1%) FXC calculation ... 0.914 sec ( 1.3% of xc) Basis function evaluation ... 8.383 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466669103 CP-SCF ITERATION 2: 0.121734488 CP-SCF ITERATION 3: 0.005051541 CP-SCF ITERATION 4: 0.000602390 CP-SCF ITERATION 5: 0.000095290 CP-SCF ITERATION 6: 0.000010879 CP-SCF ITERATION 7: 0.000000437 CP-SCF timings: Total time spend in CP-SCF loops ... 108.667 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.732 sec ( 29.2%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.212 sec ( 66.5%) FXC calculation ... 0.918 sec ( 1.3% of xc) Basis function evaluation ... 8.434 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.467418167 CP-SCF ITERATION 2: 0.120767379 CP-SCF ITERATION 3: 0.005031412 CP-SCF ITERATION 4: 0.000581938 CP-SCF ITERATION 5: 0.000084320 CP-SCF ITERATION 6: 0.000010599 CP-SCF ITERATION 7: 0.000000438 CP-SCF timings: Total time spend in CP-SCF loops ... 107.201 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.660 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.772 sec ( 67.0%) FXC calculation ... 0.915 sec ( 1.3% of xc) Basis function evaluation ... 8.381 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466252423 CP-SCF ITERATION 2: 0.121326608 CP-SCF ITERATION 3: 0.005036733 CP-SCF ITERATION 4: 0.000590356 CP-SCF ITERATION 5: 0.000089225 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 108.604 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.629 sec ( 29.1%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.528 sec ( 66.8%) FXC calculation ... 0.915 sec ( 1.3% of xc) Basis function evaluation ... 8.393 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.467596792 CP-SCF ITERATION 2: 0.121633894 CP-SCF ITERATION 3: 0.005042536 CP-SCF ITERATION 4: 0.000587464 CP-SCF ITERATION 5: 0.000088255 CP-SCF ITERATION 6: 0.000010699 CP-SCF ITERATION 7: 0.000000448 CP-SCF timings: Total time spend in CP-SCF loops ... 106.751 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.595 sec ( 29.6%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.628 sec ( 67.1%) FXC calculation ... 0.944 sec ( 1.3% of xc) Basis function evaluation ... 8.385 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466011029 CP-SCF ITERATION 2: 0.121702362 CP-SCF ITERATION 3: 0.005055253 CP-SCF ITERATION 4: 0.000599631 CP-SCF ITERATION 5: 0.000093956 CP-SCF ITERATION 6: 0.000010800 CP-SCF ITERATION 7: 0.000000432 CP-SCF timings: Total time spend in CP-SCF loops ... 106.942 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.725 sec ( 29.7%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.667 sec ( 67.0%) FXC calculation ... 0.920 sec ( 1.3% of xc) Basis function evaluation ... 8.373 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466256430 CP-SCF ITERATION 2: 0.121329070 CP-SCF ITERATION 3: 0.005036714 CP-SCF ITERATION 4: 0.000590333 CP-SCF ITERATION 5: 0.000089212 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.337 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.901 sec ( 29.7%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.848 sec ( 66.9%) FXC calculation ... 1.037 sec ( 1.4% of xc) Basis function evaluation ... 8.338 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465741587 CP-SCF ITERATION 2: 0.121164106 CP-SCF ITERATION 3: 0.005031288 CP-SCF ITERATION 4: 0.000589116 CP-SCF ITERATION 5: 0.000089125 CP-SCF ITERATION 6: 0.000010693 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 107.482 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.836 sec ( 29.6%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 71.785 sec ( 66.8%) FXC calculation ... 0.923 sec ( 1.3% of xc) Basis function evaluation ... 8.364 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465983657 CP-SCF ITERATION 2: 0.121241791 CP-SCF ITERATION 3: 0.005033240 CP-SCF ITERATION 4: 0.000589434 CP-SCF ITERATION 5: 0.000088945 CP-SCF ITERATION 6: 0.000010705 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 106.998 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.652 sec ( 29.6%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.683 sec ( 67.0%) FXC calculation ... 0.936 sec ( 1.3% of xc) Basis function evaluation ... 8.363 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466249180 CP-SCF ITERATION 2: 0.121326150 CP-SCF ITERATION 3: 0.005036627 CP-SCF ITERATION 4: 0.000590318 CP-SCF ITERATION 5: 0.000089206 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.220 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.849 sec ( 29.7%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.643 sec ( 66.8%) FXC calculation ... 1.043 sec ( 1.5% of xc) Basis function evaluation ... 8.340 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466314695 CP-SCF ITERATION 2: 0.121338572 CP-SCF ITERATION 3: 0.005035570 CP-SCF ITERATION 4: 0.000589926 CP-SCF ITERATION 5: 0.000089054 CP-SCF ITERATION 6: 0.000010717 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 108.274 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.959 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.465 sec ( 66.9%) FXC calculation ... 0.945 sec ( 1.3% of xc) Basis function evaluation ... 8.454 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466179483 CP-SCF ITERATION 2: 0.121292157 CP-SCF ITERATION 3: 0.005033953 CP-SCF ITERATION 4: 0.000590173 CP-SCF ITERATION 5: 0.000089164 CP-SCF ITERATION 6: 0.000010717 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 107.004 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.569 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.786 sec ( 67.1%) FXC calculation ... 0.967 sec ( 1.3% of xc) Basis function evaluation ... 8.380 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466249613 CP-SCF ITERATION 2: 0.121326180 CP-SCF ITERATION 3: 0.005036629 CP-SCF ITERATION 4: 0.000590315 CP-SCF ITERATION 5: 0.000089205 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.343 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.885 sec ( 29.7%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.747 sec ( 66.8%) FXC calculation ... 0.959 sec ( 1.3% of xc) Basis function evaluation ... 8.353 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466764279 CP-SCF ITERATION 2: 0.121489080 CP-SCF ITERATION 3: 0.005042052 CP-SCF ITERATION 4: 0.000591529 CP-SCF ITERATION 5: 0.000089288 CP-SCF ITERATION 6: 0.000010753 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 106.938 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.587 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.616 sec ( 67.0%) FXC calculation ... 0.916 sec ( 1.3% of xc) Basis function evaluation ... 8.488 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466517244 CP-SCF ITERATION 2: 0.121410838 CP-SCF ITERATION 3: 0.005040049 CP-SCF ITERATION 4: 0.000591206 CP-SCF ITERATION 5: 0.000089467 CP-SCF ITERATION 6: 0.000010741 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 106.694 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.559 sec ( 29.6%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.502 sec ( 67.0%) FXC calculation ... 0.921 sec ( 1.3% of xc) Basis function evaluation ... 8.352 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466250079 CP-SCF ITERATION 2: 0.121326524 CP-SCF ITERATION 3: 0.005036639 CP-SCF ITERATION 4: 0.000590321 CP-SCF ITERATION 5: 0.000089207 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.010 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.611 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.726 sec ( 67.0%) FXC calculation ... 0.894 sec ( 1.2% of xc) Basis function evaluation ... 8.372 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.467218470 CP-SCF ITERATION 2: 0.121638712 CP-SCF ITERATION 3: 0.005059815 CP-SCF ITERATION 4: 0.000604981 CP-SCF ITERATION 5: 0.000097034 CP-SCF ITERATION 6: 0.000010864 CP-SCF ITERATION 7: 0.000000439 CP-SCF timings: Total time spend in CP-SCF loops ... 107.193 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.807 sec ( 29.7%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.756 sec ( 66.9%) FXC calculation ... 0.914 sec ( 1.3% of xc) Basis function evaluation ... 8.352 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466053289 CP-SCF ITERATION 2: 0.121674741 CP-SCF ITERATION 3: 0.005033519 CP-SCF ITERATION 4: 0.000598316 CP-SCF ITERATION 5: 0.000093653 CP-SCF ITERATION 6: 0.000010825 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 106.946 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.541 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.671 sec ( 67.0%) FXC calculation ... 0.925 sec ( 1.3% of xc) Basis function evaluation ... 8.341 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466249643 CP-SCF ITERATION 2: 0.121325424 CP-SCF ITERATION 3: 0.005036645 CP-SCF ITERATION 4: 0.000590318 CP-SCF ITERATION 5: 0.000089206 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.507 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.987 sec ( 29.8%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.769 sec ( 66.8%) FXC calculation ... 0.932 sec ( 1.3% of xc) Basis function evaluation ... 8.362 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466971859 CP-SCF ITERATION 2: 0.120759353 CP-SCF ITERATION 3: 0.005053941 CP-SCF ITERATION 4: 0.000577534 CP-SCF ITERATION 5: 0.000080708 CP-SCF ITERATION 6: 0.000010455 CP-SCF ITERATION 7: 0.000000446 CP-SCF timings: Total time spend in CP-SCF loops ... 108.022 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.643 sec ( 29.3%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.708 sec ( 66.4%) FXC calculation ... 1.210 sec ( 1.7% of xc) Basis function evaluation ... 8.307 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466360994 CP-SCF ITERATION 2: 0.121130082 CP-SCF ITERATION 3: 0.005034271 CP-SCF ITERATION 4: 0.000583104 CP-SCF ITERATION 5: 0.000085555 CP-SCF ITERATION 6: 0.000010599 CP-SCF ITERATION 7: 0.000000443 CP-SCF timings: Total time spend in CP-SCF loops ... 106.726 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.622 sec ( 29.6%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.523 sec ( 67.0%) FXC calculation ... 0.925 sec ( 1.3% of xc) Basis function evaluation ... 8.347 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466245442 CP-SCF ITERATION 2: 0.121323070 CP-SCF ITERATION 3: 0.005036583 CP-SCF ITERATION 4: 0.000590253 CP-SCF ITERATION 5: 0.000089170 CP-SCF ITERATION 6: 0.000010722 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 106.965 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.687 sec ( 29.6%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.696 sec ( 67.0%) FXC calculation ... 0.930 sec ( 1.3% of xc) Basis function evaluation ... 8.312 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466154181 CP-SCF ITERATION 2: 0.121370572 CP-SCF ITERATION 3: 0.005032072 CP-SCF ITERATION 4: 0.000590502 CP-SCF ITERATION 5: 0.000089186 CP-SCF ITERATION 6: 0.000010727 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 107.154 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.557 sec ( 29.4%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.944 sec ( 67.1%) FXC calculation ... 0.892 sec ( 1.2% of xc) Basis function evaluation ... 8.373 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465982483 CP-SCF ITERATION 2: 0.121370175 CP-SCF ITERATION 3: 0.005033185 CP-SCF ITERATION 4: 0.000591098 CP-SCF ITERATION 5: 0.000088984 CP-SCF ITERATION 6: 0.000010742 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 106.731 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.629 sec ( 29.6%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.545 sec ( 67.0%) FXC calculation ... 0.945 sec ( 1.3% of xc) Basis function evaluation ... 8.353 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466248045 CP-SCF ITERATION 2: 0.121326109 CP-SCF ITERATION 3: 0.005036596 CP-SCF ITERATION 4: 0.000590314 CP-SCF ITERATION 5: 0.000089202 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 106.981 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.588 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 71.598 sec ( 66.9%) FXC calculation ... 0.928 sec ( 1.3% of xc) Basis function evaluation ... 8.329 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466086512 CP-SCF ITERATION 2: 0.121327679 CP-SCF ITERATION 3: 0.005034027 CP-SCF ITERATION 4: 0.000589944 CP-SCF ITERATION 5: 0.000089155 CP-SCF ITERATION 6: 0.000010718 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.816 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.770 sec ( 29.5%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 72.372 sec ( 67.1%) FXC calculation ... 0.934 sec ( 1.3% of xc) Basis function evaluation ... 8.477 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466186248 CP-SCF ITERATION 2: 0.121294950 CP-SCF ITERATION 3: 0.005037000 CP-SCF ITERATION 4: 0.000589558 CP-SCF ITERATION 5: 0.000088812 CP-SCF ITERATION 6: 0.000010707 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 111.971 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.557 sec ( 28.2%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 76.609 sec ( 68.4%) FXC calculation ... 0.921 sec ( 1.2% of xc) Basis function evaluation ... 9.124 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466248597 CP-SCF ITERATION 2: 0.121325871 CP-SCF ITERATION 3: 0.005036621 CP-SCF ITERATION 4: 0.000590314 CP-SCF ITERATION 5: 0.000089204 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 113.041 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.936 sec ( 28.3%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 77.505 sec ( 68.6%) FXC calculation ... 0.913 sec ( 1.2% of xc) Basis function evaluation ... 9.190 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465879950 CP-SCF ITERATION 2: 0.121403198 CP-SCF ITERATION 3: 0.005026108 CP-SCF ITERATION 4: 0.000590297 CP-SCF ITERATION 5: 0.000089081 CP-SCF ITERATION 6: 0.000010728 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 112.287 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.728 sec ( 28.3%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 76.815 sec ( 68.4%) FXC calculation ... 0.926 sec ( 1.2% of xc) Basis function evaluation ... 9.089 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466482484 CP-SCF ITERATION 2: 0.121301355 CP-SCF ITERATION 3: 0.005042011 CP-SCF ITERATION 4: 0.000590824 CP-SCF ITERATION 5: 0.000089351 CP-SCF ITERATION 6: 0.000010730 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 112.714 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.911 sec ( 28.3%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 77.101 sec ( 68.4%) FXC calculation ... 0.947 sec ( 1.2% of xc) Basis function evaluation ... 9.145 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466247938 CP-SCF ITERATION 2: 0.121326059 CP-SCF ITERATION 3: 0.005036597 CP-SCF ITERATION 4: 0.000590311 CP-SCF ITERATION 5: 0.000089202 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 114.164 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.688 sec ( 27.8%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 77.733 sec ( 68.1%) FXC calculation ... 0.991 sec ( 1.3% of xc) Basis function evaluation ... 9.272 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465733676 CP-SCF ITERATION 2: 0.121031710 CP-SCF ITERATION 3: 0.005022032 CP-SCF ITERATION 4: 0.000577087 CP-SCF ITERATION 5: 0.000080599 CP-SCF ITERATION 6: 0.000010455 CP-SCF ITERATION 7: 0.000000444 CP-SCF timings: Total time spend in CP-SCF loops ... 112.347 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.811 sec ( 28.3%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 76.843 sec ( 68.4%) FXC calculation ... 0.918 sec ( 1.2% of xc) Basis function evaluation ... 9.086 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466522854 CP-SCF ITERATION 2: 0.120982988 CP-SCF ITERATION 3: 0.005042000 CP-SCF ITERATION 4: 0.000582829 CP-SCF ITERATION 5: 0.000084536 CP-SCF ITERATION 6: 0.000010588 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 112.062 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.750 sec ( 28.3%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 76.721 sec ( 68.5%) FXC calculation ... 0.962 sec ( 1.3% of xc) Basis function evaluation ... 9.122 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466250918 CP-SCF ITERATION 2: 0.121326259 CP-SCF ITERATION 3: 0.005036657 CP-SCF ITERATION 4: 0.000590337 CP-SCF ITERATION 5: 0.000089216 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 112.340 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.852 sec ( 28.4%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 76.840 sec ( 68.4%) FXC calculation ... 0.931 sec ( 1.2% of xc) Basis function evaluation ... 9.085 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466412081 CP-SCF ITERATION 2: 0.121324337 CP-SCF ITERATION 3: 0.005039215 CP-SCF ITERATION 4: 0.000590689 CP-SCF ITERATION 5: 0.000089256 CP-SCF ITERATION 6: 0.000010728 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 112.722 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.765 sec ( 28.2%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 77.352 sec ( 68.6%) FXC calculation ... 1.022 sec ( 1.3% of xc) Basis function evaluation ... 9.207 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466311816 CP-SCF ITERATION 2: 0.121357225 CP-SCF ITERATION 3: 0.005036256 CP-SCF ITERATION 4: 0.000591082 CP-SCF ITERATION 5: 0.000089601 CP-SCF ITERATION 6: 0.000010738 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 113.591 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 31.807 sec ( 28.0%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 77.542 sec ( 68.3%) FXC calculation ... 1.305 sec ( 1.7% of xc) Basis function evaluation ... 9.226 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466248418 CP-SCF ITERATION 2: 0.121325829 CP-SCF ITERATION 3: 0.005036622 CP-SCF ITERATION 4: 0.000590314 CP-SCF ITERATION 5: 0.000089204 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 112.502 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.643 sec ( 28.1%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 77.218 sec ( 68.6%) FXC calculation ... 0.905 sec ( 1.2% of xc) Basis function evaluation ... 9.230 sec ( 12.0% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.465841080 CP-SCF ITERATION 2: 0.121900828 CP-SCF ITERATION 3: 0.005024777 CP-SCF ITERATION 4: 0.000604317 CP-SCF ITERATION 5: 0.000096725 CP-SCF ITERATION 6: 0.000010869 CP-SCF ITERATION 7: 0.000000435 CP-SCF timings: Total time spend in CP-SCF loops ... 111.021 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 32.038 sec ( 28.9%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 75.239 sec ( 67.8%) FXC calculation ... 0.924 sec ( 1.2% of xc) Basis function evaluation ... 8.807 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466202678 CP-SCF ITERATION 2: 0.121528253 CP-SCF ITERATION 3: 0.005040543 CP-SCF ITERATION 4: 0.000597879 CP-SCF ITERATION 5: 0.000092684 CP-SCF ITERATION 6: 0.000010824 CP-SCF ITERATION 7: 0.000000439 CP-SCF timings: Total time spend in CP-SCF loops ... 111.480 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 32.576 sec ( 29.2%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 74.593 sec ( 66.9%) FXC calculation ... 0.959 sec ( 1.3% of xc) Basis function evaluation ... 8.692 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466245336 CP-SCF ITERATION 2: 0.121322333 CP-SCF ITERATION 3: 0.005036591 CP-SCF ITERATION 4: 0.000590240 CP-SCF ITERATION 5: 0.000089163 CP-SCF ITERATION 6: 0.000010722 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 108.319 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.707 sec ( 29.3%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.945 sec ( 67.3%) FXC calculation ... 0.966 sec ( 1.3% of xc) Basis function evaluation ... 8.489 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466342732 CP-SCF ITERATION 2: 0.121281561 CP-SCF ITERATION 3: 0.005041152 CP-SCF ITERATION 4: 0.000590132 CP-SCF ITERATION 5: 0.000089225 CP-SCF ITERATION 6: 0.000010719 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 112.337 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 32.019 sec ( 28.5%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 76.661 sec ( 68.2%) FXC calculation ... 0.922 sec ( 1.2% of xc) Basis function evaluation ... 9.062 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466514724 CP-SCF ITERATION 2: 0.121281290 CP-SCF ITERATION 3: 0.005040098 CP-SCF ITERATION 4: 0.000589535 CP-SCF ITERATION 5: 0.000089424 CP-SCF ITERATION 6: 0.000010704 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 108.247 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.922 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.705 sec ( 67.2%) FXC calculation ... 0.914 sec ( 1.3% of xc) Basis function evaluation ... 8.481 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466247923 CP-SCF ITERATION 2: 0.121326158 CP-SCF ITERATION 3: 0.005036590 CP-SCF ITERATION 4: 0.000590313 CP-SCF ITERATION 5: 0.000089202 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 113.254 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.948 sec ( 28.2%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 76.788 sec ( 67.8%) FXC calculation ... 0.936 sec ( 1.2% of xc) Basis function evaluation ... 9.084 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466616130 CP-SCF ITERATION 2: 0.121249189 CP-SCF ITERATION 3: 0.005047119 CP-SCF ITERATION 4: 0.000590335 CP-SCF ITERATION 5: 0.000089330 CP-SCF ITERATION 6: 0.000010718 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 111.501 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 32.130 sec ( 28.8%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 75.717 sec ( 67.9%) FXC calculation ... 0.920 sec ( 1.2% of xc) Basis function evaluation ... 8.981 sec ( 11.9% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466013596 CP-SCF ITERATION 2: 0.121350922 CP-SCF ITERATION 3: 0.005031186 CP-SCF ITERATION 4: 0.000589810 CP-SCF ITERATION 5: 0.000089057 CP-SCF ITERATION 6: 0.000010716 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 108.967 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.794 sec ( 29.2%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 73.575 sec ( 67.5%) FXC calculation ... 0.915 sec ( 1.2% of xc) Basis function evaluation ... 8.511 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466247727 CP-SCF ITERATION 2: 0.121326130 CP-SCF ITERATION 3: 0.005036592 CP-SCF ITERATION 4: 0.000590311 CP-SCF ITERATION 5: 0.000089201 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 111.308 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.936 sec ( 28.7%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 75.634 sec ( 68.0%) FXC calculation ... 0.923 sec ( 1.2% of xc) Basis function evaluation ... 8.836 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466560409 CP-SCF ITERATION 2: 0.121234517 CP-SCF ITERATION 3: 0.005051354 CP-SCF ITERATION 4: 0.000599069 CP-SCF ITERATION 5: 0.000093131 CP-SCF ITERATION 6: 0.000010810 CP-SCF ITERATION 7: 0.000000427 CP-SCF timings: Total time spend in CP-SCF loops ... 110.699 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.833 sec ( 28.8%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 75.215 sec ( 67.9%) FXC calculation ... 0.920 sec ( 1.2% of xc) Basis function evaluation ... 8.902 sec ( 11.8% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.467162471 CP-SCF ITERATION 2: 0.121435985 CP-SCF ITERATION 3: 0.005041554 CP-SCF ITERATION 4: 0.000588658 CP-SCF ITERATION 5: 0.000088056 CP-SCF ITERATION 6: 0.000010708 CP-SCF ITERATION 7: 0.000000440 CP-SCF timings: Total time spend in CP-SCF loops ... 109.274 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 32.077 sec ( 29.4%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 73.633 sec ( 67.4%) FXC calculation ... 0.915 sec ( 1.2% of xc) Basis function evaluation ... 8.573 sec ( 11.6% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466251544 CP-SCF ITERATION 2: 0.121326273 CP-SCF ITERATION 3: 0.005036639 CP-SCF ITERATION 4: 0.000590317 CP-SCF ITERATION 5: 0.000089206 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 109.805 sec Density formation ... 0.032 sec ( 0.0%) J/K formation ... 32.151 sec ( 29.3%) Vector transformation ... 0.131 sec ( 0.1%) Total numerical xc integration ... 74.026 sec ( 67.4%) FXC calculation ... 0.921 sec ( 1.2% of xc) Basis function evaluation ... 8.647 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466184018 CP-SCF ITERATION 2: 0.121313768 CP-SCF ITERATION 3: 0.005037690 CP-SCF ITERATION 4: 0.000590714 CP-SCF ITERATION 5: 0.000089360 CP-SCF ITERATION 6: 0.000010729 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.989 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.835 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.144 sec ( 66.8%) FXC calculation ... 0.958 sec ( 1.3% of xc) Basis function evaluation ... 8.432 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466318678 CP-SCF ITERATION 2: 0.121359940 CP-SCF ITERATION 3: 0.005039292 CP-SCF ITERATION 4: 0.000590456 CP-SCF ITERATION 5: 0.000089245 CP-SCF ITERATION 6: 0.000010729 CP-SCF ITERATION 7: 0.000000442 CP-SCF timings: Total time spend in CP-SCF loops ... 108.625 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.782 sec ( 29.3%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 73.082 sec ( 67.3%) FXC calculation ... 0.956 sec ( 1.3% of xc) Basis function evaluation ... 8.564 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) <<>> (/u/qb/adamlt/orca/cclib/dvb_raman.dmo.tmp)------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... /u/qb/adamlt/orca/cclib/dvb_raman.gbw Input Perturbation ... /u/qb/adamlt/orca/cclib/dvb_raman.cpv.tmp Wavefunction output ... /u/qb/adamlt/orca/cclib/dvb_raman.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 34 to 35...109 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 2625 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.466249578 CP-SCF ITERATION 2: 0.121326187 CP-SCF ITERATION 3: 0.005036630 CP-SCF ITERATION 4: 0.000590315 CP-SCF ITERATION 5: 0.000089205 CP-SCF ITERATION 6: 0.000010723 CP-SCF ITERATION 7: 0.000000441 CP-SCF timings: Total time spend in CP-SCF loops ... 107.384 sec Density formation ... 0.031 sec ( 0.0%) J/K formation ... 31.663 sec ( 29.5%) Vector transformation ... 0.130 sec ( 0.1%) Total numerical xc integration ... 72.091 sec ( 67.1%) FXC calculation ... 0.917 sec ( 1.3% of xc) Basis function evaluation ... 8.404 sec ( 11.7% of xc) Density evaluation on the grid ... 0.000 sec ( 0.0% of xc) I/O of intermediate arrays ... 0.000 sec ( 0.0% of xc) XC 'potential' formation ... 0.000 sec ( 0.0% of xc) XC matrix formation ... 0.000 sec ( 0.0% of xc) ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 341.56 cm**-1 7: 356.51 cm**-1 8: 356.98 cm**-1 9: 496.21 cm**-1 10: 549.24 cm**-1 11: 638.82 cm**-1 12: 652.63 cm**-1 13: 680.32 cm**-1 14: 787.90 cm**-1 15: 853.42 cm**-1 16: 858.58 cm**-1 17: 876.03 cm**-1 18: 936.15 cm**-1 19: 1022.71 cm**-1 20: 1081.98 cm**-1 21: 1163.69 cm**-1 22: 1183.59 cm**-1 23: 1193.98 cm**-1 24: 1202.36 cm**-1 25: 1219.78 cm**-1 26: 1235.41 cm**-1 27: 1273.80 cm**-1 28: 1277.74 cm**-1 29: 1285.30 cm**-1 30: 1300.20 cm**-1 31: 1312.60 cm**-1 32: 1313.53 cm**-1 33: 1340.63 cm**-1 34: 1347.89 cm**-1 35: 1350.66 cm**-1 36: 1357.93 cm**-1 37: 1375.26 cm**-1 38: 1414.37 cm**-1 39: 1414.57 cm**-1 40: 1456.98 cm**-1 41: 1460.05 cm**-1 42: 1596.00 cm**-1 43: 1599.46 cm**-1 44: 1653.42 cm**-1 45: 1685.31 cm**-1 46: 1702.29 cm**-1 47: 1765.26 cm**-1 48: 1775.22 cm**-1 49: 1784.12 cm**-1 50: 3506.95 cm**-1 51: 3525.01 cm**-1 52: 3527.68 cm**-1 53: 3529.01 cm**-1 54: 3539.72 cm**-1 55: 3548.45 cm**-1 56: 3557.16 cm**-1 57: 3573.91 cm**-1 58: 3656.85 cm**-1 59: 3670.20 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.037651 -0.043554 -0.147597 -0.027016 -0.071149 0.086049 1 -0.129337 0.002029 0.005299 -0.206730 0.021624 0.099575 2 0.000210 0.101227 -0.033530 -0.000066 -0.001339 -0.000653 3 -0.065926 0.009410 0.026920 0.039231 -0.186925 0.350619 4 -0.165098 -0.000760 -0.007866 -0.224455 0.025677 0.049728 5 -0.000030 0.183071 -0.060876 0.000150 -0.001146 -0.000510 6 -0.037570 0.028307 0.094523 0.154228 -0.168584 0.133114 7 -0.180692 0.012171 0.034566 0.039051 0.028390 -0.352173 8 0.000091 0.180904 -0.060306 0.000119 0.000415 0.000027 9 -0.045322 0.042999 0.144623 0.027073 -0.074168 -0.087391 10 -0.126777 -0.002708 -0.009980 0.205991 0.018575 -0.097583 11 0.000387 0.101191 -0.033701 0.000050 0.001270 0.000908 12 -0.066279 -0.010693 -0.032662 -0.041873 -0.184623 -0.351671 13 -0.165371 -0.000185 0.001465 0.228431 0.021918 -0.048962 14 0.001128 0.183046 -0.060982 0.000466 0.001265 0.000773 15 -0.064553 0.018932 0.058659 0.091606 -0.180253 0.269736 16 -0.148003 -0.018661 -0.065860 -0.298149 0.044106 0.126704 17 -0.000029 0.196659 -0.065390 0.000826 -0.001647 -0.001219 18 -0.014081 0.020474 0.071127 0.294518 -0.191821 0.063128 19 -0.166678 0.010703 0.030462 0.043344 0.020358 -0.325901 20 -0.000064 0.191648 -0.064167 0.000480 0.000783 -0.000849 21 -0.064108 -0.020172 -0.064214 -0.093598 -0.177216 -0.272381 22 -0.152198 0.017681 0.059759 0.302295 0.035947 -0.130028 23 0.001216 0.196609 -0.065602 0.001164 0.001653 0.000491 24 0.094290 0.067062 0.225233 -0.128007 0.125261 -0.023289 25 0.161093 -0.021468 -0.070097 0.025050 0.082146 0.024728 26 -0.000649 -0.160885 0.053683 -0.000272 0.000517 0.000362 27 0.022012 0.089468 0.298068 -0.059212 0.275648 0.000454 28 0.282168 -0.047918 -0.158049 -0.146810 -0.130458 -0.048261 29 -0.000902 -0.272729 0.090730 -0.000414 -0.000761 -0.000549 30 0.002514 0.084439 0.280991 -0.002292 0.354959 0.029210 31 0.291661 -0.049688 -0.164786 -0.159002 -0.151661 -0.053498 32 -0.000540 -0.274757 0.091134 -0.000134 -0.000990 -0.001331 33 0.200808 0.048077 0.162399 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51 -0.600442 -0.086826 0.001221 0.051723 -0.001153 -0.525533 52 0.432014 0.063744 -0.001364 -0.038038 0.001509 0.393209 53 0.001143 0.000214 0.000062 -0.000148 0.000004 0.000909 54 0.001161 0.000214 0.001422 -0.000425 -0.000075 0.000441 55 -0.003177 0.005474 0.025223 -0.000732 -0.000259 -0.000026 56 -0.000013 0.000003 -0.000010 0.000004 0.000007 -0.000007 57 0.000126 0.001342 0.005688 -0.000953 0.000021 0.000543 58 0.037600 -0.059750 -0.321376 0.009698 0.000943 0.002295 59 0.000098 0.000014 -0.000188 -0.000045 0.000012 -0.000016 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 341.56 0.460230 ( -0.639387 0.226744 -0.001291) 7: 356.51 0.007310 ( -0.002700 -0.000911 -0.085450) 8: 356.98 0.001063 ( -0.015579 -0.000813 0.028631) 9: 496.21 0.000172 ( 0.003662 0.010946 0.006246) 10: 549.24 2.259477 ( -1.061629 1.064151 -0.001867) 11: 638.82 0.000428 ( -0.016522 -0.003786 -0.011870) 12: 652.63 0.000041 ( 0.004360 0.004637 0.000058) 13: 680.32 0.002597 ( 0.034144 -0.028690 -0.024661) 14: 787.90 10.534810 ( -3.009809 1.214849 -0.000896) 15: 853.42 1.286478 ( -0.002236 0.000766 1.134228) 16: 858.58 0.001848 ( 0.038735 0.000315 -0.018634) 17: 876.03 0.000017 ( 0.003922 0.001204 -0.000137) 18: 936.15 0.017327 ( -0.000061 -0.001015 -0.131629) 19: 1022.71 0.363115 ( -0.540062 0.267296 -0.001106) 20: 1081.98 21.260944 ( -0.000126 -0.002075 4.610959) 21: 1163.69 0.000601 ( 0.021637 -0.011538 0.000440) 22: 1183.59 1.631855 ( 0.547788 -1.154025 -0.003239) 23: 1193.98 1.123789 ( 0.001984 0.004800 1.060077) 24: 1202.36 0.021432 ( -0.035883 -0.021593 -0.140278) 25: 1219.78 0.000042 ( 0.001344 0.006330 0.000625) 26: 1235.41 1.527811 ( -1.235390 -0.039981 -0.004801) 27: 1273.80 0.017058 ( -0.012718 -0.035222 -0.125122) 28: 1277.74 0.001615 ( -0.035674 -0.018512 0.000243) 29: 1285.30 3.735933 ( 1.793805 0.719853 0.002991) 30: 1300.20 50.357054 ( 0.012166 -0.000762 -7.096260) 31: 1312.60 0.040301 ( -0.025334 -0.025725 0.197477) 32: 1313.53 211.929957 ( 0.006460 0.002625 14.557813) 33: 1340.63 0.001250 ( -0.003473 0.021759 0.027657) 34: 1347.89 0.006112 ( 0.049959 -0.060119 0.001256) 35: 1350.66 1.002494 ( -0.011760 0.011257 1.001114) 36: 1357.93 20.995023 ( -0.019177 0.017189 4.581960) 37: 1375.26 45.622593 ( 4.056033 -5.400996 0.020551) 38: 1414.37 0.015962 ( -0.048758 0.038982 0.109842) 39: 1414.57 0.028693 ( 0.051481 -0.039468 -0.156477) 40: 1456.98 0.015750 ( -0.125230 -0.001061 0.008170) 41: 1460.05 9.023706 ( -2.857304 0.927101 0.001586) 42: 1596.00 1.328414 ( 1.120358 0.255404 -0.089332) 43: 1599.46 24.889059 ( -4.871583 -1.075375 -0.017597) 44: 1653.42 11.457559 ( 0.703775 3.310930 0.001344) 45: 1685.31 0.027859 ( -0.155487 0.053679 0.028305) 46: 1702.29 31.196416 ( -5.322889 1.692118 -0.002942) 47: 1765.26 0.013406 ( -0.069968 -0.091890 0.008147) 48: 1775.22 17.258406 ( 3.124580 2.737773 -0.002786) 49: 1784.12 0.064791 ( -0.202017 -0.146352 -0.050613) 50: 3506.95 3.611125 ( 1.577371 1.059730 0.000164) 51: 3525.01 12.007749 ( 2.679115 -2.197717 0.011474) 52: 3527.68 9.518138 ( 3.064458 -0.356692 0.002498) 53: 3529.01 37.152842 ( 5.647566 2.292949 0.014992) 54: 3539.72 43.936661 ( -6.592603 0.688323 0.021543) 55: 3548.45 15.507558 ( -2.227974 -3.247099 0.006186) 56: 3557.16 6.539583 ( 2.437151 0.774493 0.006379) 57: 3573.91 4.219725 ( 2.021396 0.365615 -0.003359) 58: 3656.85 3.999961 ( 0.884548 -1.793747 -0.002455) 59: 3670.20 3.537519 ( -0.555046 1.797062 -0.003474) -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 6: 341.56 0.000261 0.552700 7: 356.51 0.660496 0.304931 8: 356.98 7.369641 0.298748 9: 496.21 4.294338 0.595677 10: 549.24 0.003815 0.422932 11: 638.82 5.819522 0.749289 12: 652.63 0.659803 0.749997 13: 680.32 26.866392 0.297206 14: 787.90 0.003943 0.204680 15: 853.42 0.007476 0.723258 16: 858.58 13.860679 0.552047 17: 876.03 13.846232 0.749991 18: 936.15 0.000377 0.739506 19: 1022.71 0.001597 0.272240 20: 1081.98 0.011234 0.289895 21: 1163.69 25.213914 0.750000 22: 1183.59 0.229540 0.285845 23: 1193.98 0.150335 0.279900 24: 1202.36 217.618433 0.281951 25: 1219.78 5.982917 0.749997 26: 1235.41 0.102772 0.311313 27: 1273.80 456.439514 0.302866 28: 1277.74 6.363734 0.749642 29: 1285.30 0.056593 0.285007 30: 1300.20 0.003980 0.222363 31: 1312.60 1.632125 0.749967 32: 1313.53 0.029723 0.205423 33: 1340.63 217.094021 0.362540 34: 1347.89 12.426702 0.749955 35: 1350.66 0.029051 0.262134 36: 1357.93 0.001396 0.134010 37: 1375.26 0.006908 0.711375 38: 1414.37 74.689938 0.367614 39: 1414.57 137.894542 0.333161 40: 1456.98 253.412600 0.306839 41: 1460.05 0.354627 0.307822 42: 1596.00 133.703900 0.361215 43: 1599.46 8.222520 0.355454 44: 1653.42 0.072941 0.312237 45: 1685.31 3.206144 0.228038 46: 1702.29 0.007876 0.211683 47: 1765.26 1183.697834 0.342281 48: 1775.22 2.904658 0.399160 49: 1784.12 127.003722 0.544183 50: 3506.95 67.329099 0.279354 51: 3525.01 47.464601 0.212836 52: 3527.68 90.433772 0.366690 53: 3529.01 165.409373 0.109751 54: 3539.72 96.097697 0.164284 55: 3548.45 115.324914 0.150963 56: 3557.16 41.056748 0.404062 57: 3573.91 39.270760 0.490275 58: 3656.85 99.208059 0.634217 59: 3670.20 93.040669 0.651851 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 54 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -384.66663577 Eh Zero point energy ... 0.19857778 Eh 124.61 kcal/mol Thermal vibrational correction ... 0.00252436 Eh 1.58 kcal/mol Thermal rotational correction ... 0.00141628 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141628 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -384.46270107 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00535691 Eh 3.36 kcal/mol Non-thermal (ZPE) correction 0.19857778 Eh 124.61 kcal/mol ----------------------------------------------------------------------- Total correction 0.20393470 Eh 127.97 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltmann's constant Total free energy ... -384.46270107 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -384.46175686 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00350870 Eh 2.20 kcal/mol Rotational entropy ... 0.01296168 Eh 8.13 kcal/mol Translational entropy ... 0.01924496 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03571534 Eh 22.41 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet croorectly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 613251.7750596 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 613251.7751 T*S(rot)= 8.78 kcal/mol T*S(tot)= 23.06 kcal/mol sn= 2 qrot/sn= 306625.8875 T*S(rot)= 8.37 kcal/mol T*S(tot)= 22.65 kcal/mol sn= 3 qrot/sn= 204417.2584 T*S(rot)= 8.13 kcal/mol T*S(tot)= 22.41 kcal/mol sn= 4 qrot/sn= 153312.9438 T*S(rot)= 7.96 kcal/mol T*S(tot)= 22.24 kcal/mol sn= 5 qrot/sn= 122650.3550 T*S(rot)= 7.83 kcal/mol T*S(tot)= 22.11 kcal/mol sn= 6 qrot/sn= 102208.6292 T*S(rot)= 7.72 kcal/mol T*S(tot)= 22.00 kcal/mol sn= 7 qrot/sn= 87607.3964 T*S(rot)= 7.63 kcal/mol T*S(tot)= 21.91 kcal/mol sn= 8 qrot/sn= 76656.4719 T*S(rot)= 7.55 kcal/mol T*S(tot)= 21.83 kcal/mol sn= 9 qrot/sn= 68139.0861 T*S(rot)= 7.48 kcal/mol T*S(tot)= 21.76 kcal/mol sn=10 qrot/sn= 61325.1775 T*S(rot)= 7.42 kcal/mol T*S(tot)= 21.70 kcal/mol sn=11 qrot/sn= 55750.1614 T*S(rot)= 7.36 kcal/mol T*S(tot)= 21.64 kcal/mol sn=12 qrot/sn= 51104.3146 T*S(rot)= 7.31 kcal/mol T*S(tot)= 21.59 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -384.46175686 Eh Total entropy correction ... -0.03571534 Eh -22.41 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -384.49747220 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16916357 Eh 106.15 kcal/mol Timings for individual modules: Sum of individual times ... 9633.431 sec (= 160.557 min) GTO integral calculation ... 14.987 sec (= 0.250 min) 0.2 % SCF iterations ... 1046.576 sec (= 17.443 min) 10.9 % Solution of CP-SCF eqns. ... 6781.459 sec (= 113.024 min) 70.4 % SCF Gradient evaluation ... 1790.410 sec (= 29.840 min) 18.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 40 minutes 52 seconds 625 msec cclib-1.1/data/ORCA/basicORCA2.6/dvb_td.out0000664000175000017500000044704412106006166017764 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) CHECKING CIS OPTIONS ================================================================================ INPUT FILE ================================================================================ NAME = dvb_td.inp | 1> #divinyl-benzene | 2> | 3> ! RKS B3LYP STO-3G | 4> | 5> %tddft | 6> nroots 5 | 7> triplets true | 8> end | 9> | 10> %output | 11> PrintLevel Normal | 12> Print[ P_MOs ] 1 | 13> Print[ P_Overlap ] 1 | 14> end | 15> | 16> * xyz 0 1 | 17> C -1.275568 0.692949 0.000000 | 18> C -1.211011 -0.742036 0.000000 | 19> C 0.032360 -1.415271 0.000000 | 20> C 1.275568 -0.692949 0.000000 | 21> C 1.211011 0.742036 0.000000 | 22> H -2.143529 -1.330976 0.000000 | 23> H 0.053320 -2.519080 0.000000 | 24> H 2.143529 1.330976 0.000000 | 25> C 2.571440 -1.457016 0.000000 | 26> C 3.824633 -0.930233 0.000000 | 27> H 4.012223 0.154429 0.000000 | 28> H 2.455501 -2.556634 0.000000 | 29> H 4.714807 -1.577980 0.000000 | 30> C -2.571440 1.457016 0.000000 | 31> H -2.455501 2.556634 0.000000 | 32> C -3.824633 0.930233 0.000000 | 33> H -4.012223 -0.154429 0.000000 | 34> H -4.714807 1.577980 0.000000 | 35> C -0.032360 1.415271 0.000000 | 36> H -0.053320 2.519080 0.000000 | 37> * | 38> | 39> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.410521 1.309509 0.000000 1 C 6.0000 0 12.011 -2.288523 -1.402272 0.000000 2 C 6.0000 0 12.011 0.061153 -2.674526 0.000000 3 C 6.0000 0 12.011 2.410521 -1.309509 0.000000 4 C 6.0000 0 12.011 2.288523 1.402272 0.000000 5 H 1.0000 0 1.008 -4.050761 -2.515229 0.000000 6 H 1.0000 0 1.008 0.100762 -4.760463 0.000000 7 H 1.0000 0 1.008 4.050761 2.515229 0.000000 8 C 6.0000 0 12.011 4.859411 -2.753414 0.000000 9 C 6.0000 0 12.011 7.227648 -1.757920 0.000000 10 H 1.0000 0 1.008 7.582149 0.291834 0.000000 11 H 1.0000 0 1.008 4.640314 -4.831431 0.000000 12 H 1.0000 0 1.008 8.909866 -2.982008 0.000000 13 C 6.0000 0 12.011 -4.859411 2.753414 0.000000 14 H 1.0000 0 1.008 -4.640314 4.831431 0.000000 15 C 6.0000 0 12.011 -7.227648 1.757920 0.000000 16 H 1.0000 0 1.008 -7.582149 -0.291834 0.000000 17 H 1.0000 0 1.008 -8.909866 2.982008 0.000000 18 C 6.0000 0 12.011 -0.061153 2.674526 0.000000 19 H 1.0000 0 1.008 -0.100762 4.760463 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.436436 0.000 0.000 C 2 1 0 1.413937 121.010 0.000 C 3 2 1 1.437816 121.409 0.000 C 4 3 2 1.436436 117.581 0.000 H 2 1 3 1.102923 119.699 180.000 H 3 2 1 1.104008 119.522 180.000 H 5 4 3 1.102923 119.699 180.000 C 4 3 2 1.504355 119.319 180.000 C 9 4 3 1.359409 126.676 180.000 H 10 9 4 1.100764 122.612 0.000 H 9 4 3 1.105713 114.506 0.000 H 10 9 4 1.100902 121.158 180.000 C 1 2 3 1.504355 123.100 180.000 H 14 1 2 1.105713 114.506 180.000 C 14 1 2 1.359409 126.676 0.000 H 16 14 1 1.100764 122.612 0.000 H 16 14 1 1.100902 121.158 180.000 C 5 4 3 1.413937 121.010 0.000 H 19 5 4 1.104008 119.522 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.714524 0.000 0.000 C 2 1 0 2.672005 121.010 0.000 C 3 2 1 2.717131 121.409 0.000 C 4 3 2 2.714524 117.581 0.000 H 2 1 3 2.084263 119.699 180.000 H 3 2 1 2.086313 119.522 180.000 H 5 4 3 2.084263 119.699 180.000 C 4 3 2 2.842873 119.319 180.000 C 9 4 3 2.568960 126.676 180.000 H 10 9 4 2.080183 122.612 0.000 H 9 4 3 2.089535 114.506 0.000 H 10 9 4 2.080444 121.158 180.000 C 1 2 3 2.842873 123.100 180.000 H 14 1 2 2.089535 114.506 180.000 C 14 1 2 2.568960 126.676 0.000 H 16 14 1 2.080183 122.612 0.000 H 16 14 1 2.080444 121.158 180.000 C 5 4 3 2.672005 121.010 0.000 H 19 5 4 2.086313 119.522 180.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} Group 2 Type H : 3s contracted to 1s pattern {3} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 40 # of contracted basis functions ... 60 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... dvb_td Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 60 Nuclear Repulsion ENuc .... 442.1004089696 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.889e-01 Time for diagonalization ... 0.008 sec Time for construction of square roots ... 0.039 sec Total time needed ... 0.047 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 1 0.248362 1.000000 0.000000 -0.000000 0.000000 0.034350 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 0.002563 4 -0.000000 0.000000 0.000000 -0.000000 1.000000 -0.056965 5 0.000000 0.034350 0.000000 0.002563 -0.056965 1.000000 6 0.034350 0.346659 0.000000 0.016835 -0.374221 0.248362 7 0.000000 0.000000 0.199317 0.000000 0.000000 0.000000 8 -0.002563 -0.016835 0.000000 0.198256 0.023582 0.000000 9 0.056965 0.374221 0.000000 0.023582 -0.324862 0.000000 10 0.000000 0.001449 0.000000 0.001804 -0.002909 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0.000001 0.000391 0.000000 -0.000793 0.000415 0.000754 52 0.000002 0.000604 0.000000 -0.001082 -0.000427 0.000210 53 0.000000 0.000170 0.000000 -0.000351 0.000012 0.000224 54 1.000000 0.248362 0.000000 0.000000 -0.000000 0.060269 55 0.248362 1.000000 0.000000 -0.000000 0.000000 0.482711 56 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 57 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.008779 58 -0.000000 0.000000 0.000000 -0.000000 1.000000 0.462332 59 0.060269 0.482711 0.000000 -0.008779 0.462332 1.000000 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21910 ( 0.5 sec) Reduced shell lists constructed in 0.5 sec Total number of grid points ... 21910 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1096 Average number of shells per batch ... 28.64 (71.60%) Average number of basis functions per batch ... 46.45 (77.41%) Average number of large shells per batch ... 21.51 (75.10%) Average number of large basis fcns per batch ... 35.68 (76.81%) Time for grid setup = 1.351 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Starting the XC term evaluation ... done ( 1.8 sec) promolecular density results # of electrons = 69.992279760 EX = -54.216353512 EC = -2.290788527 EX+EC = -56.507142039 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.5 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -381.9975919899 0.000000000000 0.04244247 0.00317603 0.0771329 0.7000 1 -382.0178739230 -0.020281933068 0.03296375 0.00250556 0.0481368 0.7000 ***Turning on DIIS*** 2 -382.0289569042 -0.011082981219 0.06444148 0.00495093 0.0264163 0.0000 3 -382.0460761648 -0.017119260618 0.02197241 0.00162615 0.0172171 0.0000 4 -382.0485258427 -0.002449677861 0.00569553 0.00040173 0.0042139 0.0000 5 -382.0486531374 -0.000127294713 0.00087406 0.00007351 0.0011654 0.0000 6 -382.0486593722 -0.000006234791 0.00069310 0.00003683 0.0002194 0.0000 7 -382.0486600133 -0.000000641168 0.00017617 0.00001094 0.0000775 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.3 sec) # of grid points (after weights+screening) ... 84200 ( 1.9 sec) Reduced shell lists constructed in 2.1 sec Total number of grid points ... 84200 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4210 Average number of shells per batch ... 29.46 (73.65%) Average number of basis functions per batch ... 47.48 (79.13%) Average number of large shells per batch ... 22.58 (76.64%) Average number of large basis fcns per batch ... 37.16 (78.26%) Final grid set up in 5.2 sec Final integration ... done ( 3.2 sec) Change in XC energy ... -0.000617126 Integrated number of electrons ... 69.999983277 Previous integrated no of electrons ... 69.995336607 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -382.04927720 Eh -10395.82827 eV Components: Nuclear Repulsion : 442.10040897 Eh 12029.86160 eV Electronic Energy : -824.14968617 Eh -22425.68987 eV One Electron Energy: -1393.16655269 Eh -37909.03712 eV Two Electron Energy: 569.01686653 Eh 15483.34725 eV Virial components: Potential Energy : -757.68328425 Eh -20617.09254 eV Kinetic Energy : 375.63400705 Eh 10221.26428 eV Virial Ratio : 2.01707851 DFT components: N(Alpha) : 34.999991638542 electrons N(Beta) : 34.999991638542 electrons N(Total) : 69.999983277083 electrons E(X) : -43.761574029258 Eh E(C) : -2.713232859201 Eh E(XC) : -46.474806888459 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8887e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 6.0867e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 3.8482e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 2.8692e-05 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (dvb_td.gbw) **** **** DENSITY FILE WAS UPDATED (dvb_td.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (dvb_td.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.016160 -272.5467 1 2.0000 -10.016117 -272.5455 2 2.0000 -10.004677 -272.2343 3 2.0000 -10.004676 -272.2342 4 2.0000 -10.002691 -272.1802 5 2.0000 -10.002690 -272.1802 6 2.0000 -10.001936 -272.1597 7 2.0000 -10.001802 -272.1560 8 2.0000 -9.988604 -271.7969 9 2.0000 -9.988604 -271.7969 10 2.0000 -0.798254 -21.7211 11 2.0000 -0.744943 -20.2704 12 2.0000 -0.709254 -19.2993 13 2.0000 -0.691672 -18.8209 14 2.0000 -0.659264 -17.9390 15 2.0000 -0.582207 -15.8422 16 2.0000 -0.551890 -15.0173 17 2.0000 -0.526697 -14.3318 18 2.0000 -0.503218 -13.6929 19 2.0000 -0.449705 -12.2368 20 2.0000 -0.432198 -11.7604 21 2.0000 -0.405593 -11.0365 22 2.0000 -0.390450 -10.6244 23 2.0000 -0.389311 -10.5934 24 2.0000 -0.367483 -9.9995 25 2.0000 -0.343773 -9.3543 26 2.0000 -0.342627 -9.3231 27 2.0000 -0.314573 -8.5598 28 2.0000 -0.307254 -8.3606 29 2.0000 -0.287732 -7.8294 30 2.0000 -0.282320 -7.6821 31 2.0000 -0.255450 -6.9510 32 2.0000 -0.204881 -5.5750 33 2.0000 -0.188179 -5.1205 34 2.0000 -0.146030 -3.9736 35 0.0000 0.038688 1.0527 36 0.0000 0.092298 2.5115 37 0.0000 0.110640 3.0106 38 0.0000 0.181475 4.9381 39 0.0000 0.268915 7.3174 40 0.0000 0.333128 9.0646 41 0.0000 0.342111 9.3091 42 0.0000 0.377946 10.2842 43 0.0000 0.380806 10.3620 44 0.0000 0.405317 11.0290 45 0.0000 0.406362 11.0574 46 0.0000 0.424887 11.5615 47 0.0000 0.429693 11.6922 48 0.0000 0.446045 12.1372 49 0.0000 0.470614 12.8057 50 0.0000 0.518687 14.1138 51 0.0000 0.536375 14.5951 52 0.0000 0.569605 15.4994 53 0.0000 0.589529 16.0415 54 0.0000 0.615952 16.7605 55 0.0000 0.630814 17.1649 56 0.0000 0.671765 18.2792 57 0.0000 0.701648 19.0923 58 0.0000 0.763338 20.7710 59 0.0000 0.778699 21.1889 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -10.01616 -10.01612 -10.00468 -10.00468 -10.00269 -10.00269 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.699210 0.699222 0.029862 0.030064 0.029005 -0.007003 0C 2s -0.031117 0.030913 -0.004025 -0.003972 -0.007568 0.001508 0C 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0C 1px -0.000747 0.000522 0.003661 0.003641 -0.003395 0.002989 0C 1py 0.000287 -0.000156 -0.001969 -0.001946 0.000393 0.004161 1C 1s 0.019686 -0.019720 -0.004793 -0.006457 0.351913 0.378415 1C 2s 0.007504 -0.006685 -0.000319 -0.000277 0.020977 0.021853 1C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 1C 1px 0.000087 0.000361 -0.000106 -0.000080 0.003832 0.003629 1C 1py 0.004321 -0.004345 -0.000115 -0.000201 -0.001665 -0.001583 2C 1s -0.020077 -0.020345 0.007442 -0.010806 -0.604686 -0.588745 2C 2s -0.007536 -0.006755 0.000458 -0.000563 -0.029634 -0.028995 2C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 2C 1px -0.003596 -0.003858 0.000058 -0.000104 0.002201 0.002289 2C 1py -0.002425 -0.002093 0.000121 -0.000175 -0.001851 -0.001660 3C 1s 0.699215 0.699217 -0.029854 0.030072 -0.029008 -0.006991 3C 2s 0.031118 0.030913 0.004024 -0.003973 0.007569 0.001504 3C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 3C 1px -0.000747 -0.000522 0.003660 -0.003642 -0.003396 -0.002988 3C 1py 0.000287 0.000156 -0.001968 0.001947 0.000391 -0.004161 4C 1s -0.019686 -0.019720 0.004791 -0.006458 -0.351754 0.378563 4C 2s -0.007504 -0.006685 0.000319 -0.000277 -0.020968 0.021862 4C 1pz 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4C 1px 0.000087 -0.000361 -0.000106 0.000080 0.003830 -0.003631 4C 1py 0.004321 0.004345 -0.000115 0.000201 -0.001665 0.001584 5H 1s -0.000323 0.000221 -0.000083 -0.000093 -0.003315 -0.003483 6H 1s 0.000330 0.000226 -0.000062 0.000072 0.005491 0.005365 7H 1s 0.000323 0.000221 0.000083 -0.000093 0.003314 -0.003484 8C 1s -0.029148 -0.029506 -0.699712 0.699835 -0.007703 -0.005336 8C 2s -0.006701 -0.006763 -0.030432 0.030422 -0.000432 -0.000228 8C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8C 1px 0.003435 0.003465 -0.001176 0.001186 -0.000064 0.000015 8C 1py -0.002136 -0.002153 -0.000307 0.000302 -0.000007 0.000115 9C 1s 0.000242 0.000257 0.009691 -0.009688 0.000729 0.000091 9C 2s 0.000473 0.000476 0.007446 -0.007446 0.000189 0.000040 9C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 9C 1px -0.000270 -0.000276 -0.004198 0.004197 -0.000099 -0.000053 9C 1py 0.000093 0.000095 -0.001724 0.001725 0.000016 -0.000025 10H 1s -0.000145 -0.000137 -0.000189 0.000190 -0.000099 0.000110 11H 1s 0.000333 0.000344 0.006355 -0.006354 0.000129 0.000070 12H 1s -0.000027 -0.000027 -0.000218 0.000218 0.000004 0.000000 13C 1s 0.029148 -0.029506 0.699900 0.699647 0.007701 -0.005339 13C 2s 0.006701 -0.006763 0.030440 0.030414 0.000432 -0.000228 13C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13C 1px 0.003435 -0.003465 -0.001176 -0.001185 -0.000064 -0.000015 13C 1py -0.002136 0.002153 -0.000307 -0.000302 -0.000007 -0.000115 14H 1s -0.000333 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2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.007282 0.029467 -0.000205 0.000207 -0.107310 0.103010 0C 2s 0.002029 -0.007050 -0.000131 0.000130 0.276648 -0.275055 0C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0C 1px -0.001630 -0.002066 0.000047 -0.000047 0.034866 0.030356 0C 1py -0.004763 0.002418 0.000024 -0.000026 -0.017645 -0.015414 1C 1s -0.605376 0.589113 -0.000774 0.000850 -0.097081 0.042173 1C 2s -0.023214 0.022135 0.000016 -0.000036 0.248120 -0.111926 1C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 1C 1px 0.001174 -0.001559 -0.000090 0.000075 0.043365 0.029121 1C 1py -0.001293 0.001112 0.000039 -0.000030 0.031701 -0.056074 2C 1s -0.353184 0.378760 0.000282 0.000565 -0.097348 -0.038605 2C 2s -0.009807 0.011001 0.000001 -0.000052 0.248560 0.102043 2C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2C 1px -0.003212 0.002995 -0.000073 -0.000030 0.003288 0.063342 2C 1py 0.001388 -0.001564 0.000021 -0.000004 0.053150 0.006010 3C 1s 0.007282 0.029467 0.000206 0.000206 -0.107310 -0.103010 3C 2s -0.002029 -0.007050 0.000131 0.000129 0.276648 0.275055 3C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 3C 1px -0.001630 0.002066 0.000047 0.000046 -0.034866 0.030356 3C 1py -0.004763 -0.002418 0.000024 0.000026 0.017645 -0.015414 4C 1s 0.605375 0.589115 0.000778 0.000847 -0.097081 -0.042173 4C 2s 0.023214 0.022135 -0.000016 -0.000036 0.248120 0.111926 4C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4C 1px 0.001174 0.001559 -0.000090 -0.000075 -0.043365 0.029121 4C 1py -0.001293 -0.001112 0.000039 0.000030 -0.031701 -0.056074 5H 1s 0.005346 -0.005351 -0.000099 0.000099 0.045799 -0.030403 6H 1s 0.003000 -0.003403 -0.000012 -0.000017 0.045788 0.026949 7H 1s -0.005346 -0.005351 0.000099 0.000099 0.045799 0.030403 8C 1s 0.000094 0.010118 0.010626 0.010584 -0.050748 -0.113889 8C 2s 0.000023 0.000417 -0.006602 -0.006573 0.131658 0.300155 8C 1pz -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 8C 1px 0.000015 0.000185 -0.004155 -0.004137 -0.022880 0.002005 8C 1py 0.000039 -0.000014 -0.001784 -0.001776 0.021351 0.034065 9C 1s -0.000519 -0.001138 0.701990 0.698976 -0.025211 -0.080512 9C 2s -0.000059 -0.000249 0.030612 0.030480 0.064643 0.210645 9C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9C 1px 0.000018 0.000139 -0.001023 -0.001019 -0.023317 -0.057854 9C 1py -0.000050 -0.000031 -0.000488 -0.000486 -0.005184 -0.018754 10H 1s 0.000132 0.000130 -0.006325 -0.006298 0.014626 0.049040 11H 1s 0.000004 -0.000182 0.000021 0.000021 0.026694 0.068177 12H 1s -0.000012 -0.000012 -0.006347 -0.006319 0.011092 0.044364 13C 1s -0.000094 0.010118 -0.010580 0.010630 -0.050748 0.113889 13C 2s -0.000023 0.000417 0.006573 -0.006601 0.131658 -0.300155 13C 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 13C 1px 0.000015 -0.000185 -0.004137 0.004155 0.022880 0.002005 13C 1py 0.000039 0.000014 -0.001776 0.001783 -0.021351 0.034065 14H 1s 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2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.004271 0.011707 -0.099372 -0.072295 -0.051498 0.013354 0C 2s 0.013913 -0.031969 0.276201 0.211928 0.153923 -0.038759 0C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0C 1px -0.086764 -0.060617 0.046519 -0.033637 -0.117751 -0.110377 0C 1py 0.041247 -0.108263 -0.033634 0.130025 -0.156622 0.093255 1C 1s 0.042812 -0.120181 -0.072247 0.079276 -0.061147 0.031625 1C 2s -0.113059 0.327019 0.201096 -0.228235 0.183224 -0.096462 1C 1pz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 1C 1px -0.044555 0.049433 -0.027299 -0.003837 -0.131383 0.060880 1C 1py 0.013855 -0.054511 0.065352 0.073110 0.131199 -0.057711 2C 1s 0.047120 -0.131573 0.041450 0.001180 0.110629 -0.051084 2C 2s -0.124990 0.358325 -0.115681 -0.001989 -0.329685 0.156684 2C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 2C 1px 0.029925 -0.055135 -0.096961 0.156202 -0.014883 0.009456 2C 1py -0.026513 0.013096 -0.005135 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0.040774 -0.036495 -0.058645 0.025238 -0.012930 8C 2s 0.182696 -0.280141 0.283090 0.434904 -0.196187 0.079292 8C 1pz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8C 1px 0.345807 -0.057696 0.653075 0.622117 -0.434186 -0.346115 8C 1py -0.444462 -0.563622 -0.148290 0.429111 -0.298211 0.139768 9C 1s 0.018657 -0.031825 0.044731 0.068596 -0.040026 -0.010331 9C 2s -0.129821 0.227228 -0.328106 -0.506387 0.305837 0.084985 9C 1pz -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 9C 1px -0.052467 -0.466936 0.342154 0.632653 -0.377048 -0.078365 9C 1py 0.578880 0.304564 0.497685 0.181490 -0.131973 -0.213527 10H 1s -0.364393 -0.262586 -0.284409 -0.010175 0.035298 0.141037 11H 1s -0.350503 -0.312774 -0.158509 0.186301 -0.162303 0.047919 12H 1s 0.343313 0.329183 0.131767 -0.104974 0.050617 -0.067004 13C 1s 0.024359 0.040774 -0.036495 0.058645 0.025238 0.012930 13C 2s -0.182696 -0.280141 0.283090 -0.434904 -0.196186 -0.079292 13C 1pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13C 1px 0.345808 0.057696 -0.653075 0.622117 0.434186 -0.346115 13C 1py -0.444462 0.563622 0.148290 0.429111 0.298211 0.139768 14H 1s 0.350503 -0.312774 -0.158509 -0.186301 -0.162303 -0.047919 15C 1s -0.018657 -0.031825 0.044731 -0.068596 -0.040026 0.010331 15C 2s 0.129821 0.227228 -0.328106 0.506387 0.305837 -0.084985 15C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 15C 1px -0.052467 0.466936 -0.342154 0.632653 0.377048 -0.078365 15C 1py 0.578880 -0.304564 -0.497685 0.181490 0.131973 -0.213527 16H 1s 0.364393 -0.262586 -0.284409 0.010175 0.035298 -0.141037 17H 1s -0.343313 0.329183 0.131767 0.104974 0.050617 0.067004 18C 1s 0.006976 -0.027828 0.017769 -0.045639 -0.005784 -0.048492 18C 2s -0.059493 0.191865 -0.126617 0.323556 0.038106 0.344904 18C 1pz -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 18C 1px -0.170387 0.297488 -0.382210 -0.186869 -0.580393 0.043648 18C 1py -0.217275 -0.372911 0.008470 -0.147231 -0.043616 -0.603528 19H 1s 0.147880 0.214638 0.048184 -0.013352 0.007388 0.273643 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.004933 1 C : -0.077041 2 C : -0.075173 3 C : -0.004933 4 C : -0.077041 5 H : 0.079148 6 H : 0.076372 7 H : 0.079148 8 C : -0.074805 9 C : -0.151910 10 H : 0.074761 11 H : 0.075362 12 H : 0.078218 13 C : -0.074805 14 H : 0.075362 15 C : -0.151910 16 H : 0.074761 17 H : 0.078218 18 C : -0.075173 19 H : 0.076372 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.147774 s : 3.147774 pz : 0.992957 p : 2.857159 px : 0.928591 py : 0.935611 1 C s : 3.157719 s : 3.157719 pz : 1.001187 p : 2.919322 px : 0.969623 py : 0.948512 2 C s : 3.160100 s : 3.160100 pz : 1.001319 p : 2.915073 px : 0.938495 py : 0.975259 3 C s : 3.147774 s : 3.147774 pz : 0.992957 p : 2.857159 px : 0.928591 py : 0.935611 4 C s : 3.157719 s : 3.157719 pz : 1.001187 p : 2.919322 px : 0.969623 py : 0.948512 5 H s : 0.920852 s : 0.920852 6 H s : 0.923628 s : 0.923628 7 H s : 0.920852 s : 0.920852 8 C s : 3.161350 s : 3.161350 pz : 0.997970 p : 2.913455 px : 0.939665 py : 0.975821 9 C s : 3.175250 s : 3.175250 pz : 1.006568 p : 2.976660 px : 0.973863 py : 0.996229 10 H s : 0.925239 s : 0.925239 11 H s : 0.924638 s : 0.924638 12 H s : 0.921782 s : 0.921782 13 C s : 3.161350 s : 3.161350 pz : 0.997970 p : 2.913455 px : 0.939665 py : 0.975821 14 H s : 0.924638 s : 0.924638 15 C s : 3.175250 s : 3.175250 pz : 1.006568 p : 2.976660 px : 0.973863 py : 0.996229 16 H s : 0.925239 s : 0.925239 17 H s : 0.921782 s : 0.921782 18 C s : 3.160100 s : 3.160100 pz : 1.001319 p : 2.915073 px : 0.938495 py : 0.975259 19 H s : 0.923628 s : 0.923628 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.003158 1 C : -0.044264 2 C : -0.042883 3 C : 0.003158 4 C : -0.044264 5 H : 0.043740 6 H : 0.041113 7 H : 0.043740 8 C : -0.037924 9 C : -0.089539 10 H : 0.042110 11 H : 0.040184 12 H : 0.044305 13 C : -0.037924 14 H : 0.040184 15 C : -0.089539 16 H : 0.042110 17 H : 0.044305 18 C : -0.042883 19 H : 0.041113 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.043777 s : 3.043777 pz : 0.992134 p : 2.953065 px : 0.975579 py : 0.985352 1 C s : 3.039030 s : 3.039030 pz : 1.001548 p : 3.005234 px : 1.007424 py : 0.996262 2 C s : 3.041628 s : 3.041628 pz : 1.001619 p : 3.001255 px : 0.993680 py : 1.005956 3 C s : 3.043777 s : 3.043777 pz : 0.992134 p : 2.953065 px : 0.975579 py : 0.985352 4 C s : 3.039030 s : 3.039030 pz : 1.001548 p : 3.005234 px : 1.007424 py : 0.996262 5 H s : 0.956260 s : 0.956260 6 H s : 0.958887 s : 0.958887 7 H s : 0.956260 s : 0.956260 8 C s : 3.041598 s : 3.041598 pz : 0.997372 p : 2.996326 px : 0.993315 py : 1.005639 9 C s : 3.040197 s : 3.040197 pz : 1.007328 p : 3.049341 px : 1.019803 py : 1.022210 10 H s : 0.957890 s : 0.957890 11 H s : 0.959816 s : 0.959816 12 H s : 0.955695 s : 0.955695 13 C s : 3.041598 s : 3.041598 pz : 0.997372 p : 2.996326 px : 0.993315 py : 1.005639 14 H s : 0.959816 s : 0.959816 15 C s : 3.040197 s : 3.040197 pz : 1.007328 p : 3.049341 px : 1.019803 py : 1.022210 16 H s : 0.957890 s : 0.957890 17 H s : 0.955695 s : 0.955695 18 C s : 3.041628 s : 3.041628 pz : 1.001619 p : 3.001255 px : 0.993680 py : 1.005956 19 H s : 0.958887 s : 0.958887 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0049 6.0000 -0.0049 3.9686 3.9686 -0.0000 1 C 6.0770 6.0000 -0.0770 3.9667 3.9667 0.0000 2 C 6.0752 6.0000 -0.0752 3.9658 3.9658 0.0000 3 C 6.0049 6.0000 -0.0049 3.9686 3.9686 0.0000 4 C 6.0770 6.0000 -0.0770 3.9667 3.9667 0.0000 5 H 0.9209 1.0000 0.0791 0.9937 0.9937 0.0000 6 H 0.9236 1.0000 0.0764 0.9942 0.9942 -0.0000 7 H 0.9209 1.0000 0.0791 0.9937 0.9937 -0.0000 8 C 6.0748 6.0000 -0.0748 3.9653 3.9653 -0.0000 9 C 6.1519 6.0000 -0.1519 3.9626 3.9626 0.0000 10 H 0.9252 1.0000 0.0748 0.9944 0.9944 0.0000 11 H 0.9246 1.0000 0.0754 0.9943 0.9943 0.0000 12 H 0.9218 1.0000 0.0782 0.9939 0.9939 0.0000 13 C 6.0748 6.0000 -0.0748 3.9653 3.9653 0.0000 14 H 0.9246 1.0000 0.0754 0.9943 0.9943 -0.0000 15 C 6.1519 6.0000 -0.1519 3.9626 3.9626 0.0000 16 H 0.9252 1.0000 0.0748 0.9944 0.9944 -0.0000 17 H 0.9218 1.0000 0.0782 0.9939 0.9939 0.0000 18 C 6.0752 6.0000 -0.0752 3.9658 3.9658 0.0000 19 H 0.9236 1.0000 0.0764 0.9942 0.9942 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3603 B( 0-C , 13-C ) : 1.0690 B( 0-C , 18-C ) : 1.3574 B( 1-C , 2-C ) : 1.4654 B( 1-C , 4-C ) : 0.1005 B( 1-C , 5-H ) : 0.9593 B( 2-C , 3-C ) : 1.3574 B( 2-C , 6-H ) : 0.9611 B( 3-C , 4-C ) : 1.3603 B( 3-C , 8-C ) : 1.0690 B( 4-C , 7-H ) : 0.9593 B( 4-C , 18-C ) : 1.4654 B( 8-C , 9-C ) : 1.8942 B( 8-C , 11-H ) : 0.9592 B( 9-C , 10-H ) : 0.9670 B( 9-C , 12-H ) : 0.9693 B( 13-C , 14-H ) : 0.9592 B( 13-C , 15-C ) : 1.8942 B( 15-C , 16-H ) : 0.9670 B( 15-C , 17-H ) : 0.9693 B( 18-C , 19-H ) : 0.9611 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 39 sec Total time .... 39.423 sec Sum of individual times .... 42.629 sec (108.1%) Fock matrix formation .... 32.924 sec ( 83.5%) Coulomb formation .... 17.560 sec ( 53.3% of F) XC integration .... 15.197 sec ( 46.2% of F) Basis function eval. .... 4.612 sec ( 30.4% of XC) Density eval. .... 1.811 sec ( 11.9% of XC) XC-Functional eval. .... 1.103 sec ( 7.3% of XC) XC-Potential eval. .... 1.316 sec ( 8.7% of XC) Diagonalization .... 0.033 sec ( 0.1%) Density matrix formation .... 0.002 sec ( 0.0%) Population analysis .... 0.046 sec ( 0.1%) Initial guess .... 2.456 sec ( 6.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.609 sec ( 1.5%) Grid generation .... 6.558 sec ( 16.6%) ------------------------------------------------------------------------------ ORCA TD-DFT/TDA CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... dvb_td.gbw CI-vector output ... dvb_td.cis Tamm-Dancoff approximation ... operative CIS-Integral strategy ... AO-integrals Integral handling ... AO integral Direct Max. core memory used ... 200 MB Reference state ... RHF Generation of triplets ... on Number of operators ... 1 Orbital ranges used for CIS calculation: Operator 0: Orbitals 10... 34 to 35... 59 --------------- TD-DFT XC SETUP --------------- DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (TD-DFT) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (TD-DFT) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (TD-DFT) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (TD-DFT) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (TD-DFT) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (TD-DFT) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (TD-DFT) ... 0.810 Electron density on the grid ... found on disk Building xc-kernel on the grid ... done *** TD-DFT CALCULATION INITIALIZED *** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 625 Number of roots to be determined ... 5 Maximum size of the expansion space ... 15 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 10 ****Iteration 0**** Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 0 MB Memory available ... 200 MB Number of vectors per batch ... 200 Number of batches ... 1 Time for densities: 0.004 Time for J+K (Direct): 2.828 Time for XC-Integration: 14.515 Time for Sigma-Completion: 0.328 Size of expansion space: 10 Lowest Energy : 0.192672470528 Maximum Energy change : 0.297043313646 (vector 4) Maximum residual norm : 0.015675864613 ****Iteration 1**** Time for densities: 0.002 Time for J+K (Direct): 2.769 Time for XC-Integration: 8.570 Time for Sigma-Completion: 0.169 Size of expansion space: 15 Lowest Energy : 0.191600662380 Maximum Energy change : 0.024703804549 (vector 4) Maximum residual norm : 0.000598793791 Rebuilding the expansion space ****Iteration 2**** Time for densities: 0.004 Time for J+K (Direct): 3.976 Time for XC-Integration: 15.884 Time for Sigma-Completion: 0.309 Size of expansion space: 10 Lowest Energy : 0.191589980989 Maximum Energy change : 0.001107424932 (vector 4) Maximum residual norm : 0.000061286064 ****Iteration 3**** Time for densities: 0.002 Time for J+K (Direct): 2.791 Time for XC-Integration: 8.488 Time for Sigma-Completion: 0.154 Size of expansion space: 15 Lowest Energy : 0.191589062144 Maximum Energy change : 0.001462806567 (vector 4) Maximum residual norm : 0.002008024330 Rebuilding the expansion space ****Iteration 4**** Time for densities: 0.004 Time for J+K (Direct): 3.939 Time for XC-Integration: 15.420 Time for Sigma-Completion: 0.330 Size of expansion space: 10 Lowest Energy : 0.191588988767 Maximum Energy change : 0.002122108264 (vector 4) Maximum residual norm : 0.000703548252 ****Iteration 5**** Time for densities: 0.002 Time for J+K (Direct): 2.884 Time for XC-Integration: 8.574 Time for Sigma-Completion: 0.184 Size of expansion space: 15 Lowest Energy : 0.191588848854 Maximum Energy change : 0.001309106463 (vector 3) Maximum residual norm : 0.000635752498 Rebuilding the expansion space ****Iteration 6**** Time for densities: 0.004 Time for J+K (Direct): 3.914 Time for XC-Integration: 22.091 Time for Sigma-Completion: 0.361 Size of expansion space: 10 Lowest Energy : 0.191588840824 Maximum Energy change : 0.001971768750 (vector 3) Maximum residual norm : 0.000430726920 ****Iteration 7**** Time for densities: 0.002 Time for J+K (Direct): 3.420 Time for XC-Integration: 13.395 Time for Sigma-Completion: 0.238 Size of expansion space: 15 Lowest Energy : 0.191588840224 Maximum Energy change : 0.001426643833 (vector 3) Maximum residual norm : 0.001074438352 Rebuilding the expansion space ****Iteration 8**** Time for densities: 0.004 Time for J+K (Direct): 4.116 Time for XC-Integration: 16.079 Time for Sigma-Completion: 0.296 Size of expansion space: 10 Lowest Energy : 0.191588839755 Maximum Energy change : 0.001267536359 (vector 3) Maximum residual norm : 0.000547421635 ****Iteration 9**** Time for densities: 0.002 Time for J+K (Direct): 2.938 Time for XC-Integration: 9.209 Time for Sigma-Completion: 0.159 Size of expansion space: 15 Lowest Energy : 0.191588839565 Maximum Energy change : 0.001601079612 (vector 3) Maximum residual norm : 0.000357189102 Rebuilding the expansion space ****Iteration 10**** Time for densities: 0.004 Time for J+K (Direct): 4.684 Time for XC-Integration: 15.606 Time for Sigma-Completion: 0.858 Size of expansion space: 10 Lowest Energy : 0.191588839541 Maximum Energy change : 0.001051454724 (vector 3) Maximum residual norm : 0.000253555889 ****Iteration 11**** Time for densities: 0.002 Time for J+K (Direct): 2.775 Time for XC-Integration: 8.459 Time for Sigma-Completion: 0.152 Size of expansion space: 15 Lowest Energy : 0.191588839534 Maximum Energy change : 0.000790715678 (vector 3) Maximum residual norm : 0.000317656967 Rebuilding the expansion space ****Iteration 12**** Time for densities: 0.004 Time for J+K (Direct): 4.036 Time for XC-Integration: 18.808 Time for Sigma-Completion: 0.316 Size of expansion space: 10 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000451214794 (vector 3) Maximum residual norm : 0.000135337585 ****Iteration 13**** Time for densities: 0.002 Time for J+K (Direct): 4.735 Time for XC-Integration: 16.806 Time for Sigma-Completion: 0.147 Size of expansion space: 15 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000492320464 (vector 3) Maximum residual norm : 0.000151373778 Rebuilding the expansion space ****Iteration 14**** Time for densities: 0.004 Time for J+K (Direct): 6.311 Time for XC-Integration: 32.536 Time for Sigma-Completion: 0.313 Size of expansion space: 10 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000159789851 (vector 3) Maximum residual norm : 0.000084896088 ****Iteration 15**** Time for densities: 0.002 Time for J+K (Direct): 3.068 Time for XC-Integration: 8.025 Time for Sigma-Completion: 0.122 Size of expansion space: 14 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000119715459 (vector 3) Maximum residual norm : 0.000022415227 Rebuilding the expansion space ****Iteration 16**** Time for densities: 0.004 Time for J+K (Direct): 3.985 Time for XC-Integration: 15.394 Time for Sigma-Completion: 0.302 Size of expansion space: 10 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000041217583 (vector 3) Maximum residual norm : 0.000023853533 ****Iteration 17**** Time for densities: 0.001 Time for J+K (Direct): 2.278 Time for XC-Integration: 4.732 Time for Sigma-Completion: 0.058 Size of expansion space: 12 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000082628698 (vector 3) Maximum residual norm : 0.000040899411 Rebuilding the expansion space ****Iteration 18**** Time for densities: 0.003 Time for J+K (Direct): 4.168 Time for XC-Integration: 18.194 Time for Sigma-Completion: 0.257 Size of expansion space: 8 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000052699242 (vector 3) Maximum residual norm : 0.000006082116 ****Iteration 19**** Time for densities: 0.001 Time for J+K (Direct): 2.337 Time for XC-Integration: 5.456 Time for Sigma-Completion: 0.068 Size of expansion space: 10 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000006904491 (vector 3) Maximum residual norm : 0.000004400194 ****Iteration 20**** Time for densities: 0.001 Time for J+K (Direct): 2.252 Time for XC-Integration: 4.745 Time for Sigma-Completion: 0.058 Size of expansion space: 12 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000086373459 (vector 3) Maximum residual norm : 0.000008577668 Rebuilding the expansion space ****Iteration 21**** Time for densities: 0.003 Time for J+K (Direct): 3.436 Time for XC-Integration: 12.792 Time for Sigma-Completion: 0.229 Size of expansion space: 8 Lowest Energy : 0.191588839533 Maximum Energy change : 0.000011314730 (vector 3) Maximum residual norm : 0.000000357624 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... dvb_td.cis1 *** DAVIDSON DONE *** Total time for solving the CIS problem: 396.118sec ------------------------------------ TD-DFT/TDA EXCITED STATES (SINGLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.191589 au 5.213 eV 42048.8 cm**-1 33a -> 35a : 0.571963 (c= 0.75628232) 34a -> 36a : 0.418045 (c= 0.64656403) STATE 2: E= 0.205603 au 5.595 eV 45124.7 cm**-1 32a -> 37a : 0.017354 (c= -0.13173341) 33a -> 36a : 0.016796 (c= -0.12959883) 34a -> 35a : 0.932274 (c= 0.96554353) STATE 3: E= 0.222338 au 6.050 eV 48797.5 cm**-1 32a -> 35a : 0.584600 (c= -0.76459126) 34a -> 37a : 0.408677 (c= 0.63927831) STATE 4: E= 0.255830 au 6.961 eV 56148.1 cm**-1 31a -> 36a : 0.103600 (c= 0.32186918) 33a -> 35a : 0.325981 (c= -0.57094739) 33a -> 38a : 0.059441 (c= -0.24380500) 34a -> 36a : 0.486390 (c= 0.69741692) STATE 5: E= 0.266752 au 7.259 eV 58545.2 cm**-1 32a -> 36a : 0.578869 (c= -0.76083439) 33a -> 37a : 0.420261 (c= -0.64827514) ******************************** * Entering triplet calculation * ******************************** ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 625 Number of roots to be determined ... 5 Maximum size of the expansion space ... 15 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 10 ****Iteration 0**** <<< Triplet sigma vectors requested >>> Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 0 MB Memory available ... 200 MB Number of vectors per batch ... 200 Number of batches ... 1 Time for densities: 0.003 Time for K (Direct): 1.635 Time for XC-Integration: 20.070 Time for Sigma-Completion: 0.307 Size of expansion space: 10 Lowest Energy : 0.116535094881 Maximum Energy change : 0.191613711502 (vector 4) Maximum residual norm : 0.002648317132 ****Iteration 1**** Time for densities: 0.002 Time for K (Direct): 3.112 Time for XC-Integration: 8.657 Time for Sigma-Completion: 0.144 Size of expansion space: 15 Lowest Energy : 0.109750468654 Maximum Energy change : 0.016589707208 (vector 1) Maximum residual norm : 0.000178009876 Rebuilding the expansion space ****Iteration 2**** Time for densities: 0.004 Time for K (Direct): 2.969 Time for XC-Integration: 16.933 Time for Sigma-Completion: 0.290 Size of expansion space: 10 Lowest Energy : 0.109719561822 Maximum Energy change : 0.001196648949 (vector 3) Maximum residual norm : 0.000024661389 ****Iteration 3**** Time for densities: 0.002 Time for K (Direct): 2.386 Time for XC-Integration: 8.758 Time for Sigma-Completion: 0.160 Size of expansion space: 15 Lowest Energy : 0.109719082494 Maximum Energy change : 0.000591593055 (vector 3) Maximum residual norm : 0.000020511866 Rebuilding the expansion space ****Iteration 4**** Time for densities: 0.006 Time for K (Direct): 4.582 Time for XC-Integration: 24.072 Time for Sigma-Completion: 0.494 Size of expansion space: 10 Lowest Energy : 0.109719080696 Maximum Energy change : 0.000073706446 (vector 3) Maximum residual norm : 0.000000695859 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... dvb_td.cis3 *** DAVIDSON DONE *** ------------------------------------ TD-DFT/TDA EXCITED STATES (TRIPLETS) ------------------------------------ the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.109719 au 2.986 eV 24080.5 cm**-1 31a -> 38a : 0.016775 (c= 0.12951819) 32a -> 37a : 0.060166 (c= 0.24528667) 33a -> 36a : 0.028779 (c= -0.16964390) 34a -> 35a : 0.887134 (c= 0.94187811) STATE 2: E= 0.149830 au 4.077 eV 32883.7 cm**-1 31a -> 37a : 0.056646 (c= -0.23800353) 32a -> 35a : 0.518384 (c= -0.71998898) 32a -> 38a : 0.045769 (c= -0.21393704) 34a -> 37a : 0.367475 (c= -0.60619717) STATE 3: E= 0.168159 au 4.576 eV 36906.6 cm**-1 33a -> 35a : 0.720130 (c= 0.84860473) 33a -> 38a : 0.013209 (c= -0.11492854) 34a -> 36a : 0.248442 (c= -0.49843943) STATE 4: E= 0.177592 au 4.832 eV 38976.8 cm**-1 27a -> 37a : 0.015234 (c= 0.12342536) 31a -> 35a : 0.097814 (c= -0.31275205) 32a -> 37a : 0.026888 (c= -0.16397618) 33a -> 36a : 0.757290 (c= -0.87022412) 34a -> 35a : 0.012401 (c= -0.11136003) 34a -> 36a : 0.013694 (c= 0.11702068) 34a -> 38a : 0.053507 (c= -0.23131593) STATE 5: E= 0.190079 au 5.172 eV 41717.3 cm**-1 31a -> 36a : 0.010987 (c= -0.10482056) 33a -> 35a : 0.264058 (c= 0.51386577) 34a -> 36a : 0.715836 (c= 0.84607095) ----------------------------- TD-DFT/TDA-EXCITATION SPECTRA ----------------------------- Center of mass = ( 0.0000, -0.0000, 0.0000) Calculating the Dipole integrals ... done Transforming integrals ... done Calculating angular momentum integrals ... done Transforming integrals ... done ----------------------------------------------------------------------------- ABSORPTION SPECTRUM ------------------------------------------------------------------------------ State Energy Wavelength fosc T2 TX TY TZ (cm-1) (nm) (D**2) (D) (D) (D) ------------------------------------------------------------------------------ 1 42048.8 237.8 0.005427571 0.27410 0.50316 0.14465 -0.00000 2 45124.7 221.6 1.187962523 55.90385 -7.12708 2.26023 -0.00000 3 48797.5 204.9 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 4 56148.1 178.1 0.214812383 8.12413 -1.86896 -2.15200 -0.00000 5 58545.2 170.8 0.000000000 0.00000 -0.00000 0.00000 0.00000 5 24080.5 415.3 spin forbidden (mult=3) 6 32883.7 304.1 spin forbidden (mult=3) 7 36906.6 271.0 spin forbidden (mult=3) 8 38976.8 256.6 spin forbidden (mult=3) 9 41717.3 239.7 spin forbidden (mult=3) ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R*T RX RY RZ (cm-1) (nm) (au) (au) (au) ------------------------------------------------------------------- 1 42048.8 237.8 -0.00000 -0.00000 -0.00000 -0.00000 2 45124.7 221.6 0.00000 0.00000 0.00000 -0.00000 3 48797.5 204.9 -0.00000 -0.00000 0.00000 0.00517 4 56148.1 178.1 0.00000 0.00000 -0.00000 0.00030 5 58545.2 170.8 -0.00000 0.00000 -0.00000 -0.08290 6 24080.5 415.3 spin forbidden 7 32883.7 304.1 spin forbidden 8 36906.6 271.0 spin forbidden 9 38976.8 256.6 spin forbidden 10 41717.3 239.7 spin forbidden Total run time: 499.811 sec *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** ----------------------- CIS/TD-DFT TOTAL ENERGY ----------------------- E(SCF) = -382.049277198 Eh DE(CIS) = 0.191588840 Eh (Root 1) ----------------------------- --------- E(tot) = -381.857688358 Eh ------------------------- ---------------- FINAL SINGLE POINT ENERGY -381.857688358 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... dvb_td.gbw Electron density file ... dvb_td.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 -0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 543.449 sec (= 9.057 min) GTO integral calculation ... 0.490 sec (= 0.008 min) 0.1 % SCF iterations ... 42.040 sec (= 0.701 min) 7.7 % CIS module ... 500.919 sec (= 8.349 min) 92.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 3 seconds 850 msec cclib-1.1/data/ORCA/basicORCA2.6/dvb_un_sp.out0000664000175000017500000201425512106006166020475 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) Building standard basis: Your calculation utilizes the basis: 3-21G Cite in your paper: H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc. 102 939 (1980) Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc. 104, 2797 (1983). K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. E.D. Glendening and D. Feller, J. Phys. Chem. (to be published) Done building standard basis ================================================================================ INPUT FILE ================================================================================ NAME = /u/qb/adamlt/orca/cclib/dvb_un_sp.inp | 1> #divinyl-benzene | 2> | 3> ! UKS B3LYP | 4> | 5> %basis basis _3_21G | 6> end | 7> | 8> %output | 9> PrintLevel Normal | 10> Print[ P_MOs ] 1 | 11> Print[ P_Overlap ] 1 | 12> end | 13> | 14> * xyz 1 2 | 15> C -1.275568 0.692949 0.000000 | 16> C -1.211011 -0.742036 0.000000 | 17> C 0.032360 -1.415271 0.000000 | 18> C 1.275568 -0.692949 0.000000 | 19> C 1.211011 0.742036 0.000000 | 20> H -2.143529 -1.330976 0.000000 | 21> H 0.053320 -2.519080 0.000000 | 22> H 2.143529 1.330976 0.000000 | 23> C 2.571440 -1.457016 0.000000 | 24> C 3.824633 -0.930233 0.000000 | 25> H 4.012223 0.154429 0.000000 | 26> H 2.455501 -2.556634 0.000000 | 27> H 4.714807 -1.577980 0.000000 | 28> C -2.571440 1.457016 0.000000 | 29> H -2.455501 2.556634 0.000000 | 30> C -3.824633 0.930233 0.000000 | 31> H -4.012223 -0.154429 0.000000 | 32> H -4.714807 1.577980 0.000000 | 33> C -0.032360 1.415271 0.000000 | 34> H -0.053320 2.519080 0.000000 | 35> * | 36> | 37> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.410521 1.309509 0.000000 1 C 6.0000 0 12.011 -2.288523 -1.402272 0.000000 2 C 6.0000 0 12.011 0.061153 -2.674526 0.000000 3 C 6.0000 0 12.011 2.410521 -1.309509 0.000000 4 C 6.0000 0 12.011 2.288523 1.402272 0.000000 5 H 1.0000 0 1.008 -4.050761 -2.515229 0.000000 6 H 1.0000 0 1.008 0.100762 -4.760463 0.000000 7 H 1.0000 0 1.008 4.050761 2.515229 0.000000 8 C 6.0000 0 12.011 4.859411 -2.753414 0.000000 9 C 6.0000 0 12.011 7.227648 -1.757920 0.000000 10 H 1.0000 0 1.008 7.582149 0.291834 0.000000 11 H 1.0000 0 1.008 4.640314 -4.831431 0.000000 12 H 1.0000 0 1.008 8.909866 -2.982008 0.000000 13 C 6.0000 0 12.011 -4.859411 2.753414 0.000000 14 H 1.0000 0 1.008 -4.640314 4.831431 0.000000 15 C 6.0000 0 12.011 -7.227648 1.757920 0.000000 16 H 1.0000 0 1.008 -7.582149 -0.291834 0.000000 17 H 1.0000 0 1.008 -8.909866 2.982008 0.000000 18 C 6.0000 0 12.011 -0.061153 2.674526 0.000000 19 H 1.0000 0 1.008 -0.100762 4.760463 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.436436 0.000 0.000 C 2 1 0 1.413937 121.010 0.000 C 3 2 1 1.437816 121.409 0.000 C 4 3 2 1.436436 117.581 0.000 H 2 1 3 1.102923 119.699 180.000 H 3 2 1 1.104008 119.522 180.000 H 5 4 3 1.102923 119.699 180.000 C 4 3 2 1.504355 119.319 180.000 C 9 4 3 1.359409 126.676 180.000 H 10 9 4 1.100764 122.612 0.000 H 9 4 3 1.105713 114.506 0.000 H 10 9 4 1.100902 121.158 180.000 C 1 2 3 1.504355 123.100 180.000 H 14 1 2 1.105713 114.506 180.000 C 14 1 2 1.359409 126.676 0.000 H 16 14 1 1.100764 122.612 0.000 H 16 14 1 1.100902 121.158 180.000 C 5 4 3 1.413937 121.010 0.000 H 19 5 4 1.104008 119.522 180.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.714524 0.000 0.000 C 2 1 0 2.672005 121.010 0.000 C 3 2 1 2.717131 121.409 0.000 C 4 3 2 2.714524 117.581 0.000 H 2 1 3 2.084263 119.699 180.000 H 3 2 1 2.086313 119.522 180.000 H 5 4 3 2.084263 119.699 180.000 C 4 3 2 2.842873 119.319 180.000 C 9 4 3 2.568960 126.676 180.000 H 10 9 4 2.080183 122.612 0.000 H 9 4 3 2.089535 114.506 0.000 H 10 9 4 2.080444 121.158 180.000 C 1 2 3 2.842873 123.100 180.000 H 14 1 2 2.089535 114.506 180.000 C 14 1 2 2.568960 126.676 0.000 H 16 14 1 2.080183 122.612 0.000 H 16 14 1 2.080444 121.158 180.000 C 5 4 3 2.672005 121.010 0.000 H 19 5 4 2.086313 119.522 180.000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 3s2p pattern {321/21} Group 2 Type H : 3s contracted to 2s pattern {21} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 Checking for AutoStart: The File: /u/qb/adamlt/orca/cclib/dvb_un_sp.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 70 # of contracted basis functions ... 110 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.004 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /u/qb/adamlt/orca/cclib/dvb_un_sp Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 69 Basis Dimension Dim .... 110 Nuclear Repulsion ENuc .... 442.1004089696 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.781e-03 Time for diagonalization ... 0.115 sec Time for construction of square roots ... 0.100 sec Total time needed ... 0.215 sec -------------- OVERLAP MATRIX -------------- 0 1 2 3 4 5 0 1.000000 0.191447 0.180314 0.000000 0.000000 -0.000000 1 0.191447 1.000000 0.761357 0.000000 0.000000 -0.000000 2 0.180314 0.761357 1.000000 0.000000 0.000000 -0.000000 3 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 1.000000 -0.000000 5 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 1.000000 6 0.000000 0.000000 0.000000 0.528959 0.000000 0.000000 7 0.000000 0.000000 -0.000000 0.000000 0.528959 -0.000000 8 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.528959 9 0.000000 0.003447 0.044485 0.000000 0.000464 -0.010309 10 0.003447 0.080636 0.248074 0.000000 0.006330 -0.140709 11 0.044485 0.248074 0.485974 0.000000 0.008935 -0.198606 12 0.000000 0.000000 0.000000 0.045186 0.000000 0.000000 13 -0.000464 -0.006330 -0.008935 0.000000 0.044654 0.011829 14 0.010309 0.140709 0.198606 0.000000 0.011829 -0.217757 15 0.000000 0.000000 0.000000 0.165489 0.000000 0.000000 16 -0.004658 -0.020879 -0.026238 0.000000 0.164713 0.017250 17 0.103538 0.464094 0.583227 0.000000 0.017250 -0.217958 18 0.000000 0.000000 0.002774 0.000000 0.000000 -0.000001 19 0.000000 0.000310 0.026376 0.000000 0.000476 -0.000767 20 0.002774 0.026376 0.116178 0.000000 0.018176 -0.029298 21 0.000000 0.000000 0.000000 0.000156 0.000000 0.000000 22 -0.000000 -0.000476 -0.018176 0.000000 -0.000577 0.001182 23 0.000001 0.000767 0.029298 0.000000 0.001182 -0.001749 24 0.000000 0.000000 0.000000 0.016617 0.000000 0.000000 25 -0.005883 -0.045365 -0.127082 0.000000 -0.015273 0.051402 26 0.009482 0.073124 0.204840 0.000000 0.051402 -0.066238 27 0.000000 0.000000 0.000594 0.000000 0.000000 -0.000000 28 0.000000 0.000014 0.007538 0.000000 0.000041 -0.000022 29 0.000594 0.007538 0.052454 0.000000 0.009911 -0.005384 30 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 31 -0.000000 -0.000041 -0.009911 0.000000 -0.000115 0.000066 32 0.000000 0.000022 0.005384 0.000000 0.000066 -0.000029 33 0.000000 0.000000 0.000000 0.004645 0.000000 0.000000 34 -0.002455 -0.025371 -0.111916 0.000000 -0.029229 0.018402 35 0.001334 0.013783 0.060798 0.000000 0.018402 -0.005352 36 0.000000 0.000000 0.002717 0.000000 0.000001 0.000000 37 0.000000 0.000297 0.025941 0.000000 0.000868 0.000017 38 0.002717 0.025941 0.114956 0.000000 0.033975 0.000671 39 0.000000 0.000000 0.000000 0.000149 0.000000 0.000000 40 -0.000001 -0.000868 -0.033975 0.000000 -0.002392 -0.000050 41 -0.000000 -0.000017 -0.000671 0.000000 -0.000050 0.000148 42 0.000000 0.000000 0.000000 0.016337 0.000000 0.000000 43 -0.010957 -0.084830 -0.239063 0.000000 -0.096986 -0.002237 44 -0.000216 -0.001675 -0.004719 0.000000 -0.002237 0.016293 45 0.000001 0.001108 0.042105 0.000000 -0.001172 -0.002732 46 0.007885 0.060153 0.193942 0.000000 -0.026607 -0.062042 47 0.000000 0.000000 0.000694 0.000000 0.000000 -0.000000 48 0.000080 0.001373 0.016817 0.000000 0.000874 -0.002114 49 0.000000 0.000000 0.000688 0.000000 0.000000 0.000000 50 0.000079 0.001363 0.016736 0.000000 0.002233 0.000417 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 53 0.000000 0.000017 0.001122 0.000000 0.000032 -0.000018 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 -0.000032 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000018 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000010 0.000000 0.000000 58 -0.000002 -0.000087 -0.003611 0.000000 -0.000154 0.000092 59 0.000001 0.000049 0.002018 0.000000 0.000092 -0.000041 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 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0.002114 33 0.000000 0.000000 34 -0.001250 -0.018066 35 0.003021 0.043666 36 0.000002 0.008366 37 0.001265 0.063141 38 0.044397 0.200151 39 0.000000 0.000000 40 -0.001949 -0.040727 41 0.002740 0.057243 42 0.000000 0.000000 43 -0.076333 -0.204567 44 0.107288 0.287523 45 0.000000 0.000021 46 0.000021 0.001877 47 0.000000 0.000001 48 0.000001 0.000247 49 0.000084 0.022377 50 0.022377 0.129975 51 0.000000 0.000000 52 0.000000 0.000005 53 0.000002 0.000465 54 0.000000 0.000000 55 0.000000 -0.000006 56 0.000000 0.000009 57 0.000000 0.000000 58 -0.000006 -0.000986 59 0.000009 0.001494 60 0.000000 0.000000 61 0.000000 0.000001 62 0.000000 0.000111 63 0.000000 0.000000 64 0.000000 -0.000001 65 0.000000 0.000001 66 0.000000 0.000000 67 -0.000001 -0.000348 68 0.000001 0.000309 69 0.000000 0.000004 70 0.000004 0.000720 71 0.000000 0.000000 72 0.000000 0.000028 73 0.000000 0.000000 74 0.000000 0.000002 75 0.000000 0.001492 76 0.000027 0.015361 77 0.009506 0.080010 78 0.000000 0.000000 79 0.000082 0.019181 80 0.000034 0.008090 81 0.000000 0.000000 82 0.032503 0.162868 83 0.013709 0.068693 84 0.000167 0.028753 85 0.028753 0.151370 86 0.000000 0.000004 87 0.000000 0.000118 88 0.000049 0.003475 89 0.000000 0.000000 90 0.000000 0.000210 91 0.000000 0.000088 92 0.000000 0.000000 93 0.000252 0.010596 94 0.000106 0.004464 95 0.000000 0.000003 96 0.000003 0.000573 97 0.000000 0.000003 98 0.000003 0.000613 99 0.017481 0.079258 100 0.186451 0.394967 101 0.332763 0.661762 102 0.000000 0.000000 103 -0.005388 -0.004443 104 0.283757 0.233980 105 0.000000 0.000000 106 -0.009511 -0.011213 107 0.500867 0.590492 108 1.000000 0.645899 109 0.645899 1.000000 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: /u/qb/adamlt/orca/cclib/dvb_un_sp.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized ------------------ INITIAL GUESS DONE ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.9 sec) Reduced shell lists constructed in 1.2 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 44.69 (63.85%) Average number of basis functions per batch ... 74.96 (68.15%) Average number of large shells per batch ... 33.24 (74.37%) Average number of large basis fcns per batch ... 56.94 (75.96%) Time for grid setup = 2.425 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.3832704495 0.000000000000 0.00000631 0.00000017 0.0000078 0.7000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.4 sec) # of grid points (after weights+screening) ... 84396 ( 4.1 sec) Reduced shell lists constructed in 5.6 sec Total number of grid points ... 84396 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4220 Average number of shells per batch ... 46.30 (66.14%) Average number of basis functions per batch ... 77.22 (70.20%) Average number of large shells per batch ... 35.37 (76.40%) Average number of large basis fcns per batch ... 60.38 (78.19%) Final grid set up in 10.6 sec Final integration ... done ( 8.4 sec) Change in XC energy ... -0.001261942 Integrated number of electrons ... 68.999397849 Previous integrated no of electrons ... 68.996121627 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -384.38453239 Eh -10459.37220 eV Components: Nuclear Repulsion : 442.10040897 Eh 12029.86160 eV Electronic Energy : -826.48494136 Eh -22489.23379 eV One Electron Energy: -1380.47024742 Eh -37563.56176 eV Two Electron Energy: 553.98530606 Eh 15074.32797 eV Virial components: Potential Energy : -764.75442234 Eh -20809.50316 eV Kinetic Energy : 380.36988995 Eh 10350.13096 eV Virial Ratio : 2.01055457 DFT components: N(Alpha) : 34.999690355109 electrons N(Beta) : 33.999707493846 electrons N(Total) : 68.999397848955 electrons E(X) : -43.357489714151 Eh E(C) : -2.675548827236 Eh E(XC) : -46.033038541387 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.8422e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 5.4096e-06 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.5798e-07 Tolerance : 1.0000e-06 Last DIIS Error ... 3.4908e-06 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_un_sp.gbw) **** **** DENSITY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_un_sp.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_un_sp.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.774447 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.024447 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.349927 -281.6287 1 1.0000 -10.349839 -281.6264 2 1.0000 -10.321709 -280.8609 3 1.0000 -10.321666 -280.8598 4 1.0000 -10.320423 -280.8259 5 1.0000 -10.320362 -280.8243 6 1.0000 -10.320125 -280.8178 7 1.0000 -10.319744 -280.8075 8 1.0000 -10.316713 -280.7250 9 1.0000 -10.316700 -280.7246 10 1.0000 -1.042906 -28.3782 11 1.0000 -0.984861 -26.7988 12 1.0000 -0.945646 -25.7317 13 1.0000 -0.923773 -25.1365 14 1.0000 -0.901151 -24.5209 15 1.0000 -0.814569 -22.1650 16 1.0000 -0.786054 -21.3891 17 1.0000 -0.747665 -20.3445 18 1.0000 -0.728991 -19.8363 19 1.0000 -0.675461 -18.3798 20 1.0000 -0.664138 -18.0717 21 1.0000 -0.633128 -17.2278 22 1.0000 -0.621123 -16.9012 23 1.0000 -0.613692 -16.6990 24 1.0000 -0.596357 -16.2273 25 1.0000 -0.583772 -15.8848 26 1.0000 -0.565234 -15.3804 27 1.0000 -0.560506 -15.2518 28 1.0000 -0.527789 -14.3615 29 1.0000 -0.525094 -14.2882 30 1.0000 -0.512295 -13.9399 31 1.0000 -0.503895 -13.7113 32 1.0000 -0.450675 -12.2632 33 1.0000 -0.429474 -11.6863 34 1.0000 -0.403026 -10.9666 35 0.0000 -0.235977 -6.4211 36 0.0000 -0.178728 -4.8633 37 0.0000 -0.161747 -4.4013 38 0.0000 -0.100025 -2.7217 39 0.0000 -0.049723 -1.3530 40 0.0000 -0.039997 -1.0884 41 0.0000 -0.021003 -0.5715 42 0.0000 -0.017922 -0.4877 43 0.0000 -0.010636 -0.2894 44 0.0000 -0.006037 -0.1643 45 0.0000 0.028591 0.7780 46 0.0000 0.043480 1.1831 47 0.0000 0.050342 1.3699 48 0.0000 0.060586 1.6486 49 0.0000 0.083235 2.2649 50 0.0000 0.088647 2.4121 51 0.0000 0.120508 3.2791 52 0.0000 0.138762 3.7758 53 0.0000 0.176999 4.8163 54 0.0000 0.179388 4.8813 55 0.0000 0.204580 5.5668 56 0.0000 0.261682 7.1206 57 0.0000 0.273015 7.4289 58 0.0000 0.378659 10.3036 59 0.0000 0.381172 10.3719 60 0.0000 0.446675 12.1543 61 0.0000 0.494957 13.4681 62 0.0000 0.505647 13.7590 63 0.0000 0.507355 13.8055 64 0.0000 0.534651 14.5482 65 0.0000 0.535962 14.5839 66 0.0000 0.537822 14.6345 67 0.0000 0.565632 15.3912 68 0.0000 0.591359 16.0913 69 0.0000 0.595830 16.2130 70 0.0000 0.601027 16.3544 71 0.0000 0.625099 17.0094 72 0.0000 0.627394 17.0718 73 0.0000 0.634261 17.2587 74 0.0000 0.655669 17.8412 75 0.0000 0.676073 18.3964 76 0.0000 0.679275 18.4836 77 0.0000 0.703819 19.1514 78 0.0000 0.710593 19.3357 79 0.0000 0.714275 19.4359 80 0.0000 0.780523 21.2386 81 0.0000 0.810027 22.0414 82 0.0000 0.826550 22.4910 83 0.0000 0.836801 22.7699 84 0.0000 0.837499 22.7889 85 0.0000 0.888131 24.1667 86 0.0000 0.911274 24.7964 87 0.0000 0.942610 25.6491 88 0.0000 0.969780 26.3884 89 0.0000 0.993695 27.0391 90 0.0000 1.009387 27.4661 91 0.0000 1.065100 28.9821 92 0.0000 1.102139 29.9900 93 0.0000 1.136848 30.9344 94 0.0000 1.171605 31.8802 95 0.0000 1.200926 32.6780 96 0.0000 1.251855 34.0638 97 0.0000 1.266861 34.4722 98 0.0000 1.302005 35.4285 99 0.0000 1.314508 35.7687 100 0.0000 1.358953 36.9781 101 0.0000 1.376368 37.4519 102 0.0000 1.406276 38.2658 103 0.0000 1.432157 38.9700 104 0.0000 1.434896 39.0445 105 0.0000 1.627882 44.2958 106 0.0000 1.722709 46.8761 107 0.0000 1.744640 47.4729 108 0.0000 1.811260 49.2857 109 0.0000 2.257087 61.4169 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.346959 -281.5480 1 1.0000 -10.346874 -281.5457 2 1.0000 -10.321301 -280.8498 3 1.0000 -10.321250 -280.8484 4 1.0000 -10.320920 -280.8395 5 1.0000 -10.320887 -280.8386 6 1.0000 -10.319901 -280.8117 7 1.0000 -10.319537 -280.8018 8 1.0000 -10.312445 -280.6088 9 1.0000 -10.312438 -280.6086 10 1.0000 -1.037168 -28.2221 11 1.0000 -0.977839 -26.6077 12 1.0000 -0.938366 -25.5336 13 1.0000 -0.922196 -25.0936 14 1.0000 -0.889632 -24.2075 15 1.0000 -0.809200 -22.0189 16 1.0000 -0.782346 -21.2882 17 1.0000 -0.743751 -20.2380 18 1.0000 -0.725972 -19.7542 19 1.0000 -0.673228 -18.3190 20 1.0000 -0.662180 -18.0184 21 1.0000 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0.244143 -0.002559 -0.054475 4C 1py 0.282463 -0.011011 0.012307 -0.092412 0.035982 -0.096031 4C 2pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4C 2px -0.382956 1.336752 -1.054086 -1.133352 -1.721571 0.929404 4C 2py 0.270187 -0.503533 0.790204 -0.692183 0.173962 -0.114810 5H 1s 0.122085 -0.334674 -0.301214 0.210280 -0.251088 -0.190528 5H 2s 0.146357 -0.171765 -0.087245 0.279994 -0.234375 -0.145205 6H 1s -0.450043 0.034170 -0.134358 0.159071 0.122340 -0.052954 6H 2s -0.542178 -0.039143 -0.036811 0.211908 0.217739 -0.018020 7H 1s 0.122085 -0.334674 0.301214 0.210280 0.251088 -0.190528 7H 2s 0.146357 -0.171766 0.087245 0.279994 0.234375 -0.145205 8C 1s -0.019477 -0.014371 0.008529 0.023439 0.045404 -0.033758 8C 2s 0.151411 0.202251 -0.099290 0.534390 1.139655 -0.869492 8C 3s 0.604220 0.038146 0.018820 -2.632172 -4.545120 3.048991 8C 1pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 8C 1px -0.067887 -0.012206 -0.000620 0.113927 0.146193 -0.049866 8C 1py 0.200972 -0.069522 0.116106 0.035761 0.142950 -0.100491 8C 2pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8C 2px -1.342241 -0.671269 0.157375 0.230610 -0.066639 -0.189534 8C 2py -1.006189 1.235875 -1.499407 -1.019798 -2.055749 1.197414 9C 1s -0.004196 0.009499 -0.011622 -0.005434 -0.018672 0.013373 9C 2s -0.226639 -0.942350 0.872433 -0.290029 -0.570483 0.456976 9C 3s 1.275028 1.529392 -1.064920 1.194038 2.530178 -1.639082 9C 1pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 9C 1px -0.043045 0.061573 -0.081633 -0.039477 -0.049979 -0.006763 9C 1py -0.064068 0.070541 -0.076861 -0.020979 -0.066013 0.052826 9C 2pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9C 2px -0.486375 0.060798 -0.221501 -0.440921 -1.161404 0.823778 9C 2py 0.165929 -0.656038 0.604825 0.160714 0.361137 -0.336646 10H 1s -0.098413 0.181623 -0.208838 -0.108404 -0.286219 0.215886 10H 2s -0.185057 -0.232629 0.227092 -0.192966 -0.280969 0.211907 11H 1s -0.357163 0.268298 -0.366360 -0.015975 -0.092659 -0.003735 11H 2s -0.370388 0.423972 -0.483789 -0.094665 -0.182700 0.056855 12H 1s 0.033990 -0.159717 0.148847 0.016479 0.057693 -0.059503 12H 2s 0.038955 -0.439896 0.429429 -0.031428 0.057916 -0.074026 13C 1s -0.019477 -0.014371 -0.008529 0.023439 -0.045404 -0.033758 13C 2s 0.151411 0.202251 0.099290 0.534390 -1.139657 -0.869491 13C 3s 0.604220 0.038146 -0.018820 -2.632173 4.545124 3.048986 13C 1pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13C 1px 0.067887 0.012206 -0.000620 -0.113927 0.146193 0.049865 13C 1py -0.200972 0.069522 0.116106 -0.035761 0.142950 0.100491 13C 2pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13C 2px 1.342241 0.671268 0.157376 -0.230610 -0.066639 0.189534 13C 2py 1.006189 -1.235874 -1.499408 1.019799 -2.055751 -1.197411 14H 1s -0.357163 0.268298 0.366360 -0.015975 0.092659 -0.003735 14H 2s -0.370388 0.423972 0.483790 -0.094665 0.182700 0.056855 15C 1s -0.004196 0.009499 0.011622 -0.005434 0.018672 0.013373 15C 2s -0.226639 -0.942349 -0.872434 -0.290029 0.570483 0.456975 15C 3s 1.275028 1.529391 1.064922 1.194039 -2.530181 -1.639079 15C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 15C 1px 0.043045 -0.061573 -0.081633 0.039477 -0.049980 0.006763 15C 1py 0.064068 -0.070541 -0.076861 0.020979 -0.066013 -0.052826 15C 2pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15C 2px 0.486374 -0.060798 -0.221501 0.440921 -1.161405 -0.823777 15C 2py -0.165929 0.656037 0.604825 -0.160714 0.361137 0.336645 16H 1s -0.098413 0.181623 0.208838 -0.108404 0.286220 0.215886 16H 2s -0.185057 -0.232629 -0.227092 -0.192966 0.280969 0.211906 17H 1s 0.033990 -0.159717 -0.148847 0.016479 -0.057693 -0.059503 17H 2s 0.038955 -0.439895 -0.429429 -0.031428 -0.057916 -0.074026 18C 1s -0.010644 0.004691 0.018303 -0.011873 0.020202 -0.019586 18C 2s 0.046999 0.016549 0.319746 -0.533669 0.172317 -0.597450 18C 3s 0.895763 -0.368906 -2.410461 1.477844 -2.488715 1.799319 18C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18C 1px -0.024333 0.154204 0.037355 -0.260700 0.060313 0.042782 18C 1py -0.219720 0.017519 0.031085 0.110765 0.027930 0.075438 18C 2pz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 18C 2px -0.933977 0.695262 0.531804 -0.214950 -0.530767 -0.226915 18C 2py 1.379390 0.089438 0.342175 -1.168037 1.354208 -0.524993 19H 1s -0.450043 0.034170 0.134358 0.159071 -0.122340 -0.052954 19H 2s -0.542178 -0.039143 0.036811 0.211908 -0.217739 -0.018020 108 109 1.81449 2.26184 0.00000 0.00000 -------- -------- 0C 1s -0.013814 0.092249 0C 2s -0.320651 0.956216 0C 3s 1.050322 -6.195522 0C 1pz -0.000000 -0.000000 0C 1px 0.059528 0.172808 0C 1py 0.070421 -0.096043 0C 2pz 0.000000 0.000000 0C 2px -1.524641 -4.077473 0C 2py -2.229604 2.275903 1C 1s 0.043086 -0.090254 1C 2s 1.045852 -1.035421 1C 3s -3.937187 6.634419 1C 1pz 0.000000 0.000000 1C 1px 0.110138 -0.088737 1C 1py 0.126885 -0.053531 1C 2pz -0.000000 -0.000000 1C 2px -0.905992 3.655819 1C 2py -1.645946 2.275307 2C 1s -0.033114 0.089377 2C 2s -0.867786 1.025224 2C 3s 3.273116 -6.573255 2C 1pz -0.000000 0.000000 2C 1px -0.022717 -0.005614 2C 1py -0.180020 0.103987 2C 2pz 0.000000 0.000000 2C 2px 0.498417 0.122851 2C 2py 1.738531 -4.278220 3C 1s -0.013814 -0.092249 3C 2s -0.320652 -0.956216 3C 3s 1.050323 6.195523 3C 1pz 0.000000 0.000000 3C 1px -0.059528 0.172808 3C 1py -0.070421 -0.096043 3C 2pz -0.000000 -0.000000 3C 2px 1.524642 -4.077473 3C 2py 2.229604 2.275903 4C 1s 0.043086 0.090254 4C 2s 1.045852 1.035421 4C 3s -3.937187 -6.634418 4C 1pz -0.000000 -0.000000 4C 1px -0.110138 -0.088737 4C 1py -0.126885 -0.053531 4C 2pz 0.000000 0.000000 4C 2px 0.905992 3.655819 4C 2py 1.645947 2.275307 5H 1s -0.016637 0.284829 5H 2s -0.161518 0.822154 6H 1s 0.127672 -0.287263 6H 2s 0.212479 -0.809939 7H 1s -0.016637 -0.284829 7H 2s -0.161518 -0.822154 8C 1s 0.018778 -0.003420 8C 2s 0.464156 0.115337 8C 3s -1.580221 1.146744 8C 1pz -0.000000 -0.000000 8C 1px 0.094968 -0.112672 8C 1py 0.124238 0.053484 8C 2pz 0.000000 0.000000 8C 2px -0.939406 -0.370624 8C 2py -1.487422 0.320062 9C 1s -0.012493 -0.001781 9C 2s -0.123364 -0.017376 9C 3s 1.548371 -0.038204 9C 1pz 0.000000 0.000000 9C 1px -0.120433 0.008310 9C 1py -0.019051 0.015126 9C 2pz -0.000000 -0.000000 9C 2px -0.598946 0.015027 9C 2py -0.006562 -0.062959 10H 1s -0.108729 0.005866 10H 2s -0.097267 0.042060 11H 1s -0.218858 0.004250 11H 2s -0.316383 0.034059 12H 1s -0.010229 -0.000336 12H 2s -0.007651 -0.006529 13C 1s 0.018778 0.003420 13C 2s 0.464156 -0.115337 13C 3s -1.580219 -1.146744 13C 1pz 0.000000 0.000000 13C 1px -0.094968 -0.112672 13C 1py -0.124238 0.053484 13C 2pz -0.000000 -0.000000 13C 2px 0.939406 -0.370625 13C 2py 1.487421 0.320062 14H 1s -0.218858 -0.004250 14H 2s -0.316383 -0.034058 15C 1s -0.012493 0.001781 15C 2s -0.123364 0.017376 15C 3s 1.548370 0.038203 15C 1pz 0.000000 -0.000000 15C 1px 0.120433 0.008310 15C 1py 0.019051 0.015126 15C 2pz 0.000000 0.000000 15C 2px 0.598945 0.015027 15C 2py 0.006562 -0.062959 16H 1s -0.108729 -0.005866 16H 2s -0.097267 -0.042060 17H 1s -0.010229 0.000336 17H 2s -0.007651 0.006529 18C 1s -0.033114 -0.089377 18C 2s -0.867786 -1.025223 18C 3s 3.273116 6.573254 18C 1pz -0.000000 -0.000000 18C 1px 0.022717 -0.005614 18C 1py 0.180020 0.103987 18C 2pz 0.000000 0.000000 18C 2px -0.498417 0.122851 18C 2py -1.738531 -4.278219 19H 1s 0.127672 0.287263 19H 2s 0.212479 0.809939 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ------------------------------------------ MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES ------------------------------------------ 0 C : 0.008612 0.228278 1 C : -0.159878 0.028078 2 C : -0.150812 0.003408 3 C : 0.008612 0.228278 4 C : -0.159878 0.028078 5 H : 0.245024 -0.002168 6 H : 0.252842 -0.001080 7 H : 0.245024 -0.002168 8 C : -0.158477 -0.065877 9 C : -0.303045 0.342226 10 H : 0.243433 -0.016999 11 H : 0.251586 0.001718 12 H : 0.270717 -0.017583 13 C : -0.158477 -0.065877 14 H : 0.251586 0.001718 15 C : -0.303045 0.342226 16 H : 0.243433 -0.016999 17 H : 0.270717 -0.017583 18 C : -0.150812 0.003408 19 H : 0.252842 -0.001080 Sum of atomic charges : 1.0000000 Sum of atomic spin densities: 1.0000000 --------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES --------------------------------------------------- CHARGE 0 C s : 3.017227 s : 3.017227 pz : 1.373885 p : 2.974162 px : 0.692363 py : 0.907913 1 C s : 2.999108 s : 2.999108 pz : 1.453019 p : 3.160770 px : 0.808910 py : 0.898842 2 C s : 3.001351 s : 3.001351 pz : 1.447732 p : 3.149461 px : 0.642094 py : 1.059636 3 C s : 3.017227 s : 3.017227 pz : 1.373885 p : 2.974162 px : 0.692363 py : 0.907913 4 C s : 2.999108 s : 2.999108 pz : 1.453019 p : 3.160770 px : 0.808910 py : 0.898842 5 H s : 0.754976 s : 0.754976 6 H s : 0.747158 s : 0.747158 7 H s : 0.754976 s : 0.754976 8 C s : 2.992595 s : 2.992595 pz : 1.451361 p : 3.165882 px : 0.640248 py : 1.074274 9 C s : 3.009703 s : 3.009703 pz : 1.458444 p : 3.293342 px : 0.696450 py : 1.138447 10 H s : 0.756567 s : 0.756567 11 H s : 0.748414 s : 0.748414 12 H s : 0.729283 s : 0.729283 13 C s : 2.992595 s : 2.992595 pz : 1.451361 p : 3.165882 px : 0.640248 py : 1.074274 14 H s : 0.748414 s : 0.748414 15 C s : 3.009703 s : 3.009703 pz : 1.458444 p : 3.293342 px : 0.696450 py : 1.138447 16 H s : 0.756567 s : 0.756567 17 H s : 0.729283 s : 0.729283 18 C s : 3.001351 s : 3.001351 pz : 1.447732 p : 3.149461 px : 0.642094 py : 1.059636 19 H s : 0.747158 s : 0.747158 SPIN 0 C s : 0.003622 s : 0.003622 pz : 0.118493 p : 0.224655 px : 0.098807 py : 0.007355 1 C s : -0.002722 s : -0.002722 pz : 0.016246 p : 0.030800 px : 0.020153 py : -0.005600 2 C s : -0.000947 s : -0.000947 pz : 0.003854 p : 0.004355 px : 0.006598 py : -0.006097 3 C s : 0.003622 s : 0.003622 pz : 0.118493 p : 0.224655 px : 0.098807 py : 0.007355 4 C s : -0.002722 s : -0.002722 pz : 0.016246 p : 0.030800 px : 0.020153 py : -0.005600 5 H s : -0.002168 s : -0.002168 6 H s : -0.001080 s : -0.001080 7 H s : -0.002168 s : -0.002168 8 C s : -0.003679 s : -0.003679 pz : -0.031657 p : -0.062199 px : -0.019541 py : -0.011000 9 C s : 0.008730 s : 0.008730 pz : 0.182028 p : 0.333496 px : 0.138737 py : 0.012730 10 H s : -0.016999 s : -0.016999 11 H s : 0.001718 s : 0.001718 12 H s : -0.017583 s : -0.017583 13 C s : -0.003679 s : -0.003679 pz : -0.031657 p : -0.062199 px : -0.019541 py : -0.011000 14 H s : 0.001718 s : 0.001718 15 C s : 0.008730 s : 0.008730 pz : 0.182028 p : 0.333496 px : 0.138737 py : 0.012730 16 H s : -0.016999 s : -0.016999 17 H s : -0.017583 s : -0.017583 18 C s : -0.000947 s : -0.000947 pz : 0.003854 p : 0.004355 px : 0.006598 py : -0.006097 19 H s : -0.001080 s : -0.001080 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ----------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES ----------------------------------------- 0 C : 0.048452 0.192214 1 C : -0.046983 0.037781 2 C : -0.049319 0.017942 3 C : 0.048452 0.192214 4 C : -0.046983 0.037781 5 H : 0.130344 -0.001479 6 H : 0.134429 -0.000824 7 H : 0.130344 -0.001479 8 C : -0.057088 -0.033381 9 C : -0.058270 0.306104 10 H : 0.124223 -0.009453 11 H : 0.129695 0.000953 12 H : 0.144517 -0.009857 13 C : -0.057088 -0.033381 14 H : 0.129695 0.000953 15 C : -0.058270 0.306104 16 H : 0.124223 -0.009453 17 H : 0.144517 -0.009857 18 C : -0.049319 0.017942 19 H : 0.134429 -0.000824 -------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES -------------------------------------------------- CHARGE 0 C s : 2.988686 s : 2.988686 pz : 1.030645 p : 2.962862 px : 0.858965 py : 1.073252 1 C s : 2.973354 s : 2.973354 pz : 1.087222 p : 3.073629 px : 0.920540 py : 1.065868 2 C s : 2.971232 s : 2.971232 pz : 1.093429 p : 3.078087 px : 0.867604 py : 1.117054 3 C s : 2.988686 s : 2.988686 pz : 1.030645 p : 2.962862 px : 0.858965 py : 1.073252 4 C s : 2.973354 s : 2.973354 pz : 1.087222 p : 3.073629 px : 0.920540 py : 1.065868 5 H s : 0.869656 s : 0.869656 6 H s : 0.865571 s : 0.865571 7 H s : 0.869656 s : 0.869656 8 C s : 2.961902 s : 2.961902 pz : 1.098707 p : 3.095186 px : 0.875108 py : 1.121372 9 C s : 2.982854 s : 2.982854 pz : 1.059694 p : 3.075416 px : 0.860948 py : 1.154774 10 H s : 0.875777 s : 0.875777 11 H s : 0.870305 s : 0.870305 12 H s : 0.855483 s : 0.855483 13 C s : 2.961902 s : 2.961902 pz : 1.098707 p : 3.095186 px : 0.875108 py : 1.121372 14 H s : 0.870305 s : 0.870305 15 C s : 2.982854 s : 2.982854 pz : 1.059694 p : 3.075416 px : 0.860948 py : 1.154774 16 H s : 0.875777 s : 0.875777 17 H s : 0.855483 s : 0.855483 18 C s : 2.971232 s : 2.971232 pz : 1.093429 p : 3.078087 px : 0.867604 py : 1.117054 19 H s : 0.865571 s : 0.865571 SPIN 0 C s : 0.006236 s : 0.006236 pz : 0.087739 p : 0.185978 px : 0.094397 py : 0.003842 1 C s : -0.002048 s : -0.002048 pz : 0.019828 p : 0.039829 px : 0.020303 py : -0.000302 2 C s : -0.000845 s : -0.000845 pz : 0.011343 p : 0.018787 px : 0.009811 py : -0.002366 3 C s : 0.006236 s : 0.006236 pz : 0.087739 p : 0.185978 px : 0.094397 py : 0.003842 4 C s : -0.002048 s : -0.002048 pz : 0.019828 p : 0.039829 px : 0.020303 py : -0.000302 5 H s : -0.001479 s : -0.001479 6 H s : -0.000824 s : -0.000824 7 H s : -0.001479 s : -0.001479 8 C s : -0.004100 s : -0.004100 pz : -0.013770 p : -0.029281 px : -0.009685 py : -0.005826 9 C s : 0.011611 s : 0.011611 pz : 0.153389 p : 0.294494 px : 0.134837 py : 0.006268 10 H s : -0.009453 s : -0.009453 11 H s : 0.000953 s : 0.000953 12 H s : -0.009857 s : -0.009857 13 C s : -0.004100 s : -0.004100 pz : -0.013770 p : -0.029281 px : -0.009685 py : -0.005826 14 H s : 0.000953 s : 0.000953 15 C s : 0.011611 s : 0.011611 pz : 0.153389 p : 0.294494 px : 0.134837 py : 0.006268 16 H s : -0.009453 s : -0.009453 17 H s : -0.009857 s : -0.009857 18 C s : -0.000845 s : -0.000845 pz : 0.011343 p : 0.018787 px : 0.009811 py : -0.002366 19 H s : -0.000824 s : -0.000824 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.9914 6.0000 0.0086 3.6971 3.6613 0.0358 1 C 6.1599 6.0000 -0.1599 3.7405 3.7390 0.0015 2 C 6.1508 6.0000 -0.1508 3.7295 3.7290 0.0005 3 C 5.9914 6.0000 0.0086 3.6971 3.6613 0.0358 4 C 6.1599 6.0000 -0.1599 3.7405 3.7390 0.0015 5 H 0.7550 1.0000 0.2450 0.9174 0.9174 0.0000 6 H 0.7472 1.0000 0.2528 0.9123 0.9123 0.0000 7 H 0.7550 1.0000 0.2450 0.9174 0.9174 0.0000 8 C 6.1585 6.0000 -0.1585 3.7223 3.7210 0.0013 9 C 6.3030 6.0000 -0.3030 3.6771 3.5937 0.0834 10 H 0.7566 1.0000 0.2434 0.9131 0.9128 0.0003 11 H 0.7484 1.0000 0.2516 0.9084 0.9084 0.0000 12 H 0.7293 1.0000 0.2707 0.8994 0.8991 0.0003 13 C 6.1585 6.0000 -0.1585 3.7223 3.7210 0.0013 14 H 0.7484 1.0000 0.2516 0.9084 0.9084 0.0000 15 C 6.3030 6.0000 -0.3030 3.6771 3.5937 0.0834 16 H 0.7566 1.0000 0.2434 0.9131 0.9128 0.0003 17 H 0.7293 1.0000 0.2707 0.8994 0.8991 0.0003 18 C 6.1508 6.0000 -0.1508 3.7295 3.7290 0.0005 19 H 0.7472 1.0000 0.2528 0.9123 0.9123 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.2170 B( 0-C , 13-C ) : 1.1395 B( 0-C , 18-C ) : 1.2089 B( 1-C , 2-C ) : 1.5184 B( 1-C , 5-H ) : 0.9026 B( 2-C , 3-C ) : 1.2089 B( 2-C , 6-H ) : 0.9051 B( 3-C , 4-C ) : 1.2170 B( 3-C , 8-C ) : 1.1395 B( 4-C , 7-H ) : 0.9026 B( 4-C , 18-C ) : 1.5184 B( 8-C , 9-C ) : 1.6170 B( 8-C , 11-H ) : 0.9017 B( 9-C , 10-H ) : 0.9044 B( 9-C , 12-H ) : 0.8959 B( 13-C , 14-H ) : 0.9017 B( 13-C , 15-C ) : 1.6170 B( 15-C , 16-H ) : 0.9044 B( 15-C , 17-H ) : 0.8959 B( 18-C , 19-H ) : 0.9051 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 41 sec Total time .... 41.326 sec Sum of individual times .... 40.510 sec ( 98.0%) Fock matrix formation .... 26.882 sec ( 65.0%) Coulomb formation .... 11.613 sec ( 43.2% of F) XC integration .... 15.032 sec ( 55.9% of F) Basis function eval. .... 4.565 sec ( 30.4% of XC) Density eval. .... 4.560 sec ( 30.3% of XC) XC-Functional eval. .... 0.856 sec ( 5.7% of XC) XC-Potential eval. .... 1.874 sec ( 12.5% of XC) Diagonalization .... 0.079 sec ( 0.2%) Density matrix formation .... 0.005 sec ( 0.0%) Population analysis .... 0.306 sec ( 0.7%) Initial guess .... 0.113 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.099 sec ( 0.2%) DIIS solution .... 0.018 sec ( 0.0%) Grid generation .... 13.008 sec ( 31.5%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.384532394 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /u/qb/adamlt/orca/cclib/dvb_un_sp.gbw Electron density file ... /u/qb/adamlt/orca/cclib/dvb_un_sp.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 0.00000 -0.00000 Nuclear contribution : 0.00000 -0.00000 0.00000 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 Timings for individual modules: Sum of individual times ... 43.817 sec (= 0.730 min) GTO integral calculation ... 1.185 sec (= 0.020 min) 2.7 % SCF iterations ... 42.632 sec (= 0.711 min) 97.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 44 seconds 938 msec cclib-1.1/data/ORCA/basicORCA2.6/dvb_ir.out0000664000175000017500000030360212106006166017756 0ustar noelnoel00000000000000 ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.6 - Revision 00 - (SVN: $Rev: 678$) ($Date: 2007-05-14 11:56:14 +0200 (Mon, 14 May 2007) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Magnetic field MRCI Simone Kossmann : meta GGA functionals Taras Petrenko : Resonance Raman, NRVS Christoph Riplinger : Improved optimizer Frank Wennmohs : Multiple parts of the code We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Alain StAmant : redundant internal coordinate setup Reinhart Ahlrichs : matrix diagonalization, basis sets Frank Weinhold : gennbo (NPA and NBO analysis) Building standard basis: Your calculation utilizes the basis: 3-21G Cite in your paper: H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc. 102 939 (1980) Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc. 104, 2797 (1983). K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. E.D. Glendening and D. Feller, J. Phys. Chem. (to be published) Done building standard basis ================================================================================ INPUT FILE ================================================================================ NAME = /u/qb/adamlt/orca/cclib/dvb_freq.inp | 1> #divinyl-benzene | 2> | 3> ! RKS B3LYP NumFreq | 4> | 5> %basis basis _3_21G | 6> end | 7> | 8> * xyz 0 1 | 9> C -1.253473 0.673562 -0.001768 | 10> C -1.188216 -0.732524 -0.001718 | 11> C 0.037911 -1.386348 -0.001787 | 12> C 1.253472 -0.673562 -0.000787 | 13> C 1.188215 0.732524 -0.000806 | 14> H -2.101734 -1.315291 -0.002520 | 15> H 0.066487 -2.471490 -0.001436 | 16> H 2.101733 1.315292 -0.000537 | 17> C 2.520853 -1.426335 -0.000357 | 18> C 3.758089 -0.917661 0.002362 | 19> H 3.950789 0.150588 0.004752 | 20> H 2.402195 -2.508463 -0.002691 | 21> H 4.631443 -1.560406 0.002911 | 22> C -2.520854 1.426334 -0.001230 | 23> H -2.402198 2.508461 -0.003945 | 24> C -3.758087 0.917662 0.002788 | 25> H -3.950784 -0.150586 0.006095 | 26> H -4.631440 1.560407 0.003945 | 27> C -0.037911 1.386348 -0.001865 | 28> H -0.066488 2.471490 -0.001404 | 29> * | 30> | 31> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.253473 0.673562 -0.001768 C -1.188216 -0.732524 -0.001718 C 0.037911 -1.386348 -0.001787 C 1.253472 -0.673562 -0.000787 C 1.188215 0.732524 -0.000806 H -2.101734 -1.315291 -0.002520 H 0.066487 -2.471490 -0.001436 H 2.101733 1.315292 -0.000537 C 2.520853 -1.426335 -0.000357 C 3.758089 -0.917661 0.002362 H 3.950789 0.150588 0.004752 H 2.402195 -2.508463 -0.002691 H 4.631443 -1.560406 0.002911 C -2.520854 1.426334 -0.001230 H -2.402198 2.508461 -0.003945 C -3.758087 0.917662 0.002788 H -3.950784 -0.150586 0.006095 H -4.631440 1.560407 0.003945 C -0.037911 1.386348 -0.001865 H -0.066488 2.471490 -0.001404 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.368766 1.272872 -0.003341 1 C 6.0000 0 12.011 -2.245446 -1.384296 -0.003247 2 C 6.0000 0 12.011 0.071643 -2.619869 -0.003377 3 C 6.0000 0 12.011 2.368764 -1.272872 -0.001487 4 C 6.0000 0 12.011 2.245444 1.384296 -0.001523 5 H 1.0000 0 1.008 -3.971778 -2.485588 -0.004762 6 H 1.0000 0 1.008 0.125645 -4.670529 -0.002714 7 H 1.0000 0 1.008 3.971776 2.485590 -0.001015 8 C 6.0000 0 12.011 4.763814 -2.695435 -0.000675 9 C 6.0000 0 12.011 7.101896 -1.734161 0.004464 10 H 1.0000 0 1.008 7.466053 0.284576 0.008980 11 H 1.0000 0 1.008 4.539578 -4.740400 -0.005085 12 H 1.0000 0 1.008 8.752328 -2.948797 0.005501 13 C 6.0000 0 12.011 -4.763816 2.695433 -0.002324 14 H 1.0000 0 1.008 -4.539584 4.740396 -0.007455 15 C 6.0000 0 12.011 -7.101892 1.734163 0.005269 16 H 1.0000 0 1.008 -7.466044 -0.284572 0.011518 17 H 1.0000 0 1.008 -8.752322 2.948799 0.007455 18 C 6.0000 0 12.011 -0.071643 2.619869 -0.003524 19 H 1.0000 0 1.008 -0.125647 4.670529 -0.002653 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.407599 0.000 0.000 C 2 1 0 1.389559 120.726 0.000 C 3 2 1 1.409132 121.545 0.054 C 4 3 2 1.407599 117.729 359.949 H 2 1 3 1.083574 119.878 180.055 H 3 2 1 1.085518 119.577 179.981 H 5 4 3 1.083575 119.878 180.029 C 4 3 2 1.474083 118.905 179.975 C 9 4 3 1.337726 126.942 180.096 H 10 9 4 1.085493 122.575 0.000 H 9 4 3 1.088617 114.451 0.105 H 10 9 4 1.084375 121.299 179.970 C 1 2 3 1.474083 123.366 180.022 H 14 1 2 1.088616 114.451 180.150 C 14 1 2 1.337725 126.942 0.183 H 16 14 1 1.085494 122.575 0.000 H 16 14 1 1.084374 121.299 179.930 C 5 4 3 1.389558 120.726 0.000 H 19 5 4 1.085518 119.577 179.972 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.660029 0.000 0.000 C 2 1 0 2.625936 120.726 0.000 C 3 2 1 2.662925 121.545 0.054 C 4 3 2 2.660029 117.729 359.949 H 2 1 3 2.047698 119.878 180.055 H 3 2 1 2.051372 119.577 179.981 H 5 4 3 2.047699 119.878 180.029 C 4 3 2 2.785668 118.905 179.975 C 9 4 3 2.527984 126.942 180.096 H 10 9 4 2.051324 122.575 0.000 H 9 4 3 2.057227 114.451 0.105 H 10 9 4 2.049211 121.299 179.970 C 1 2 3 2.785667 123.366 180.022 H 14 1 2 2.057226 114.451 180.150 C 14 1 2 2.527983 126.942 0.183 H 16 14 1 2.051326 122.575 0.000 H 16 14 1 2.049210 121.299 179.930 C 5 4 3 2.625935 120.726 0.000 H 19 5 4 2.051372 119.577 179.972 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 6s3p contracted to 3s2p pattern {321/21} Group 2 Type H : 3s contracted to 2s pattern {21} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5H basis set group => 2 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15C basis set group => 1 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 120 # of primitive gaussian functions ... 180 # of contracted shell ... 70 # of contracted basis functions ... 110 Highest angular momentum ... 1 Maximum contraction depth ... 3 Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... /u/qb/adamlt/orca/cclib/dvb_freq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 70 Basis Dimension Dim .... 110 Nuclear Repulsion ENuc .... 450.3477019147 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh DIIS Error TolErr .... 3.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.445e-03 Time for diagonalization ... 0.068 sec Time for construction of square roots ... 0.090 sec Total time needed ... 0.158 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24500 ( 0.1 sec) # of grid points (after weights+screening) ... 21942 ( 0.5 sec) Reduced shell lists constructed in 0.6 sec Total number of grid points ... 21942 Total number of batches ... 320 Average number of points per batch ... 68 Average number of grid points per atom ... 1097 Average number of shells per batch ... 45.20 (64.57%) Average number of basis functions per batch ... 75.79 (68.90%) Average number of large shells per batch ... 34.06 (75.35%) Average number of large basis fcns per batch ... 58.31 (76.93%) Time for grid setup = 1.313 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Starting the XC term evaluation ... done ( 1.9 sec) promolecular density results # of electrons = 69.992302141 EX = -54.326909145 EC = -2.300838878 EX+EC = -56.627748023 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.9 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -384.5075711306 0.000000000000 0.03559237 0.00242163 0.1424344 0.7000 1 -384.5752421935 -0.067671062837 0.02919787 0.00189925 0.0783192 0.7000 ***Turning on DIIS*** 2 -384.6077503485 -0.032508155048 0.05217393 0.00350521 0.0339699 0.0000 3 -384.6547574537 -0.047007105150 0.02123787 0.00133651 0.0377566 0.0000 4 -384.6651719889 -0.010414535264 0.00600263 0.00036177 0.0060148 0.0000 5 -384.6655525633 -0.000380574429 0.00202330 0.00010590 0.0021406 0.0000 6 -384.6655790562 -0.000026492815 0.00060952 0.00003996 0.0003111 0.0000 7 -384.6655807872 -0.000001731022 0.00016482 0.00000827 0.0001009 0.0000 8 -384.6655808227 -0.000000035543 0.00008829 0.00000392 0.0000667 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Atomic-XC Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96060 ( 0.2 sec) # of grid points (after weights+screening) ... 84416 ( 1.7 sec) Reduced shell lists constructed in 2.7 sec Total number of grid points ... 84416 Total number of batches ... 320 Average number of points per batch ... 263 Average number of grid points per atom ... 4221 Average number of shells per batch ... 46.80 (66.86%) Average number of basis functions per batch ... 78.11 (71.01%) Average number of large shells per batch ... 36.12 (77.16%) Average number of large basis fcns per batch ... 61.54 (78.79%) Final grid set up in 4.9 sec Final integration ... done ( 4.9 sec) Change in XC energy ... -0.001053536 Integrated number of electrons ... 69.999076944 Previous integrated no of electrons ... 69.996349436 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -384.66663440 Eh -10467.04839 eV Components: Nuclear Repulsion : 450.34770191 Eh 12254.27621 eV Electronic Energy : -835.01433631 Eh -22721.32460 eV One Electron Energy: -1409.46722975 Eh -38352.58995 eV Two Electron Energy: 574.45289344 Eh 15631.26535 eV Virial components: Potential Energy : -766.11991179 Eh -20846.65908 eV Kinetic Energy : 381.45327740 Eh 10379.61070 eV Virial Ratio : 2.00842399 DFT components: N(Alpha) : 34.999538472247 electrons N(Beta) : 34.999538472247 electrons N(Total) : 69.999076944494 electrons E(X) : -43.744464212319 Eh E(C) : -2.723965645308 Eh E(XC) : -46.468429857627 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.9236e-08 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.4862e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 6.8188e-07 Tolerance : 1.0000e-06 Last DIIS Error ... 1.0369e-05 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_freq.gbw) **** **** DENSITY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_freq.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (/u/qb/adamlt/orca/cclib/dvb_freq.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.138179 -275.8669 1 2.0000 -10.138093 -275.8646 2 2.0000 -10.130081 -275.6466 3 2.0000 -10.130071 -275.6463 4 2.0000 -10.128253 -275.5969 5 2.0000 -10.128231 -275.5963 6 2.0000 -10.126577 -275.5512 7 2.0000 -10.126271 -275.5429 8 2.0000 -10.117780 -275.3119 9 2.0000 -10.117774 -275.3117 10 2.0000 -0.865725 -23.5570 11 2.0000 -0.805868 -21.9282 12 2.0000 -0.766961 -20.8695 13 2.0000 -0.749895 -20.4052 14 2.0000 -0.716344 -19.4922 15 2.0000 -0.639111 -17.3907 16 2.0000 -0.609033 -16.5722 17 2.0000 -0.573958 -15.6178 18 2.0000 -0.557636 -15.1737 19 2.0000 -0.504983 -13.7409 20 2.0000 -0.491441 -13.3724 21 2.0000 -0.457127 -12.4387 22 2.0000 -0.448313 -12.1989 23 2.0000 -0.442063 -12.0288 24 2.0000 -0.424151 -11.5414 25 2.0000 -0.405925 -11.0455 26 2.0000 -0.390887 -10.6363 27 2.0000 -0.381265 -10.3745 28 2.0000 -0.355465 -9.6724 29 2.0000 -0.347137 -9.4458 30 2.0000 -0.336568 -9.1582 31 2.0000 -0.320981 -8.7341 32 2.0000 -0.268130 -7.2960 33 2.0000 -0.253093 -6.8868 34 2.0000 -0.209742 -5.7072 35 0.0000 -0.042825 -1.1653 36 0.0000 0.006736 0.1833 37 0.0000 0.025973 0.7067 38 0.0000 0.097282 2.6471 39 0.0000 0.114701 3.1211 40 0.0000 0.121170 3.2971 41 0.0000 0.138572 3.7706 42 0.0000 0.144383 3.9288 43 0.0000 0.158498 4.3129 44 0.0000 0.191737 5.2173 45 0.0000 0.192258 5.2315 46 0.0000 0.220886 6.0105 47 0.0000 0.224475 6.1081 48 0.0000 0.231118 6.2889 49 0.0000 0.261830 7.1246 50 0.0000 0.277323 7.5462 51 0.0000 0.309353 8.4177 52 0.0000 0.331572 9.0223 53 0.0000 0.363782 9.8988 54 0.0000 0.379341 10.3221 55 0.0000 0.389741 10.6051 56 0.0000 0.448424 12.2019 57 0.0000 0.467239 12.7139 58 0.0000 0.582122 15.8400 59 0.0000 0.585442 15.9303 60 0.0000 0.619643 16.8609 61 0.0000 0.672423 18.2971 62 0.0000 0.687162 18.6982 63 0.0000 0.691039 18.8036 64 0.0000 0.716087 19.4852 65 0.0000 0.719219 19.5705 66 0.0000 0.721134 19.6226 67 0.0000 0.746639 20.3166 68 0.0000 0.772549 21.0216 69 0.0000 0.782111 21.2818 70 0.0000 0.796271 21.6671 71 0.0000 0.803756 21.8708 72 0.0000 0.807161 21.9634 73 0.0000 0.824865 22.4452 74 0.0000 0.842054 22.9129 75 0.0000 0.852573 23.1991 76 0.0000 0.859867 23.3976 77 0.0000 0.887478 24.1489 78 0.0000 0.888503 24.1768 79 0.0000 0.899818 24.4847 80 0.0000 0.965543 26.2731 81 0.0000 0.988472 26.8970 82 0.0000 1.003532 27.3068 83 0.0000 1.014403 27.6026 84 0.0000 1.014933 27.6170 85 0.0000 1.062876 28.9216 86 0.0000 1.082049 29.4433 87 0.0000 1.120767 30.4968 88 0.0000 1.142674 31.0929 89 0.0000 1.183868 32.2139 90 0.0000 1.205898 32.8133 91 0.0000 1.241682 33.7870 92 0.0000 1.286593 35.0091 93 0.0000 1.313336 35.7368 94 0.0000 1.353925 36.8412 95 0.0000 1.382487 37.6184 96 0.0000 1.433395 39.0037 97 0.0000 1.456894 39.6431 98 0.0000 1.486007 40.4353 99 0.0000 1.517685 41.2973 100 0.0000 1.554119 42.2887 101 0.0000 1.562629 42.5202 102 0.0000 1.595882 43.4251 103 0.0000 1.628472 44.3119 104 0.0000 1.629102 44.3290 105 0.0000 1.830197 49.8010 106 0.0000 1.920007 52.2447 107 0.0000 1.950876 53.0847 108 0.0000 2.026439 55.1408 109 0.0000 2.484801 67.6132 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.015512 1 C : -0.190500 2 C : -0.180247 3 C : -0.015512 4 C : -0.190501 5 H : 0.185301 6 H : 0.184918 7 H : 0.185301 8 C : -0.170247 9 C : -0.373604 10 H : 0.184874 11 H : 0.184796 12 H : 0.190221 13 C : -0.170247 14 H : 0.184796 15 C : -0.373604 16 H : 0.184874 17 H : 0.190221 18 C : -0.180247 19 H : 0.184918 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.016401 s : 3.016401 pz : 1.388047 p : 2.999111 px : 0.721747 py : 0.889316 1 C s : 3.009687 s : 3.009687 pz : 1.470243 p : 3.180813 px : 0.800276 py : 0.910294 2 C s : 2.993389 s : 2.993389 pz : 1.464657 p : 3.186857 px : 0.677363 py : 1.044837 3 C s : 3.016401 s : 3.016401 pz : 1.388047 p : 2.999111 px : 0.721747 py : 0.889316 4 C s : 3.009688 s : 3.009688 pz : 1.470243 p : 3.180813 px : 0.800276 py : 0.910294 5 H s : 0.814699 s : 0.814699 6 H s : 0.815082 s : 0.815082 7 H s : 0.814699 s : 0.814699 8 C s : 2.983725 s : 2.983725 pz : 1.452836 p : 3.186522 px : 0.674081 py : 1.059605 9 C s : 2.976558 s : 2.976558 pz : 1.534735 p : 3.397046 px : 0.774784 py : 1.087528 10 H s : 0.815126 s : 0.815126 11 H s : 0.815204 s : 0.815204 12 H s : 0.809779 s : 0.809779 13 C s : 2.983724 s : 2.983724 pz : 1.452835 p : 3.186522 px : 0.674083 py : 1.059605 14 H s : 0.815204 s : 0.815204 15 C s : 2.976557 s : 2.976557 pz : 1.534734 p : 3.397047 px : 0.774785 py : 1.087528 16 H s : 0.815126 s : 0.815126 17 H s : 0.809779 s : 0.809779 18 C s : 2.993389 s : 2.993389 pz : 1.464657 p : 3.186857 px : 0.677363 py : 1.044837 19 H s : 0.815082 s : 0.815082 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.029278 1 C : -0.085774 2 C : -0.087497 3 C : -0.029278 4 C : -0.085774 5 H : 0.097325 6 H : 0.096068 7 H : 0.097324 8 C : -0.083908 9 C : -0.189697 10 H : 0.091317 11 H : 0.093262 12 H : 0.098182 13 C : -0.083908 14 H : 0.093262 15 C : -0.189697 16 H : 0.091318 17 H : 0.098182 18 C : -0.087497 19 H : 0.096068 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.982732 s : 2.982732 pz : 1.071828 p : 3.046546 px : 0.903815 py : 1.070903 1 C s : 2.980679 s : 2.980679 pz : 1.105183 p : 3.105095 px : 0.936257 py : 1.063654 2 C s : 2.957211 s : 2.957211 pz : 1.111436 p : 3.130286 px : 0.893000 py : 1.125850 3 C s : 2.982732 s : 2.982732 pz : 1.071828 p : 3.046546 px : 0.903815 py : 1.070903 4 C s : 2.980679 s : 2.980679 pz : 1.105183 p : 3.105094 px : 0.936257 py : 1.063654 5 H s : 0.902675 s : 0.902675 6 H s : 0.903932 s : 0.903932 7 H s : 0.902676 s : 0.902676 8 C s : 2.946657 s : 2.946657 pz : 1.108941 p : 3.137252 px : 0.897306 py : 1.131004 9 C s : 2.944969 s : 2.944969 pz : 1.166038 p : 3.244728 px : 0.940846 py : 1.137843 10 H s : 0.908683 s : 0.908683 11 H s : 0.906738 s : 0.906738 12 H s : 0.901818 s : 0.901818 13 C s : 2.946656 s : 2.946656 pz : 1.108941 p : 3.137252 px : 0.897308 py : 1.131004 14 H s : 0.906738 s : 0.906738 15 C s : 2.944968 s : 2.944968 pz : 1.166038 p : 3.244729 px : 0.940847 py : 1.137843 16 H s : 0.908682 s : 0.908682 17 H s : 0.901818 s : 0.901818 18 C s : 2.957211 s : 2.957211 pz : 1.111436 p : 3.130286 px : 0.893000 py : 1.125850 19 H s : 0.903932 s : 0.903932 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0155 6.0000 -0.0155 3.7444 3.7444 0.0000 1 C 6.1905 6.0000 -0.1905 3.7790 3.7790 0.0000 2 C 6.1802 6.0000 -0.1802 3.7646 3.7646 -0.0000 3 C 6.0155 6.0000 -0.0155 3.7444 3.7444 -0.0000 4 C 6.1905 6.0000 -0.1905 3.7790 3.7790 0.0000 5 H 0.8147 1.0000 0.1853 0.9369 0.9369 -0.0000 6 H 0.8151 1.0000 0.1849 0.9352 0.9352 0.0000 7 H 0.8147 1.0000 0.1853 0.9369 0.9369 -0.0000 8 C 6.1702 6.0000 -0.1702 3.7831 3.7831 -0.0000 9 C 6.3736 6.0000 -0.3736 3.7851 3.7851 -0.0000 10 H 0.8151 1.0000 0.1849 0.9335 0.9335 -0.0000 11 H 0.8152 1.0000 0.1848 0.9305 0.9305 0.0000 12 H 0.8098 1.0000 0.1902 0.9288 0.9288 -0.0000 13 C 6.1702 6.0000 -0.1702 3.7831 3.7831 -0.0000 14 H 0.8152 1.0000 0.1848 0.9305 0.9305 0.0000 15 C 6.3736 6.0000 -0.3736 3.7851 3.7851 -0.0000 16 H 0.8151 1.0000 0.1849 0.9335 0.9335 -0.0000 17 H 0.8098 1.0000 0.1902 0.9288 0.9288 -0.0000 18 C 6.1802 6.0000 -0.1802 3.7646 3.7646 0.0000 19 H 0.8151 1.0000 0.1849 0.9352 0.9352 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3434 B( 0-C , 13-C ) : 1.0540 B( 0-C , 18-C ) : 1.3204 B( 1-C , 2-C ) : 1.4350 B( 1-C , 5-H ) : 0.9226 B( 2-C , 3-C ) : 1.3204 B( 2-C , 6-H ) : 0.9279 B( 3-C , 4-C ) : 1.3434 B( 3-C , 8-C ) : 1.0540 B( 4-C , 7-H ) : 0.9226 B( 4-C , 18-C ) : 1.4350 B( 8-C , 9-C ) : 1.8375 B( 8-C , 11-H ) : 0.9233 B( 9-C , 10-H ) : 0.9248 B( 9-C , 12-H ) : 0.9275 B( 13-C , 14-H ) : 0.9233 B( 13-C , 15-C ) : 1.8375 B( 15-C , 16-H ) : 0.9248 B( 15-C , 17-H ) : 0.9275 B( 18-C , 19-H ) : 0.9279 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 55 sec Total time .... 55.475 sec Sum of individual times .... 58.419 sec (105.3%) Fock matrix formation .... 48.280 sec ( 87.0%) Coulomb formation .... 28.744 sec ( 59.5% of F) XC integration .... 19.151 sec ( 39.7% of F) Basis function eval. .... 4.943 sec ( 25.8% of XC) Density eval. .... 3.390 sec ( 17.7% of XC) XC-Functional eval. .... 1.101 sec ( 5.7% of XC) XC-Potential eval. .... 4.972 sec ( 26.0% of XC) Diagonalization .... 0.126 sec ( 0.2%) Density matrix formation .... 0.006 sec ( 0.0%) Population analysis .... 0.054 sec ( 0.1%) Initial guess .... 2.749 sec ( 5.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.947 sec ( 1.7%) Grid generation .... 6.258 sec ( 11.3%) ------------------------- ---------------- FINAL SINGLE POINT ENERGY -384.666634398 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... /u/qb/adamlt/orca/cclib/dvb_freq.gbw Electron density file ... /u/qb/adamlt/orca/cclib/dvb_freq.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 -0.00000 -0.00819 Nuclear contribution : 0.00000 0.00000 0.00895 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.00076 ----------------------------------------- Magnitude (a.u.) : 0.00076 Magnitude (Debye) : 0.00192 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 20 Central differences ... NOT used Number of displacements ... 60 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off The output will be reduced. Please look at the following files: SCF program output ... >/u/qb/adamlt/orca/cclib/dvb_freq.lastscf Integral program output ... >/u/qb/adamlt/orca/cclib/dvb_freq.lastint Gradient program output ... >/u/qb/adamlt/orca/cclib/dvb_freq.lastgrad Dipole moment program output ... >/u/qb/adamlt/orca/cclib/dvb_freq.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 341.56 cm**-1 7: 356.51 cm**-1 8: 356.98 cm**-1 9: 496.21 cm**-1 10: 549.24 cm**-1 11: 638.82 cm**-1 12: 652.63 cm**-1 13: 680.32 cm**-1 14: 787.90 cm**-1 15: 853.42 cm**-1 16: 858.58 cm**-1 17: 876.03 cm**-1 18: 936.15 cm**-1 19: 1022.71 cm**-1 20: 1081.98 cm**-1 21: 1163.69 cm**-1 22: 1183.59 cm**-1 23: 1193.98 cm**-1 24: 1202.36 cm**-1 25: 1219.78 cm**-1 26: 1235.41 cm**-1 27: 1273.80 cm**-1 28: 1277.74 cm**-1 29: 1285.30 cm**-1 30: 1300.20 cm**-1 31: 1312.60 cm**-1 32: 1313.53 cm**-1 33: 1340.63 cm**-1 34: 1347.89 cm**-1 35: 1350.66 cm**-1 36: 1357.93 cm**-1 37: 1375.26 cm**-1 38: 1414.37 cm**-1 39: 1414.57 cm**-1 40: 1456.98 cm**-1 41: 1460.05 cm**-1 42: 1596.00 cm**-1 43: 1599.46 cm**-1 44: 1653.42 cm**-1 45: 1685.31 cm**-1 46: 1702.29 cm**-1 47: 1765.26 cm**-1 48: 1775.22 cm**-1 49: 1784.12 cm**-1 50: 3506.95 cm**-1 51: 3525.01 cm**-1 52: 3527.68 cm**-1 53: 3529.01 cm**-1 54: 3539.72 cm**-1 55: 3548.45 cm**-1 56: 3557.16 cm**-1 57: 3573.91 cm**-1 58: 3656.85 cm**-1 59: 3670.20 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.000446 0.000223 10 -0.000124 -0.000143 0.001650 -0.000438 -0.000435 -0.000057 11 -0.000003 -0.000033 -0.000028 -0.000004 -0.000000 0.000002 12 -0.000104 -0.001683 -0.063196 0.000341 0.000802 0.000326 13 -0.000531 -0.001031 -0.041592 0.000467 0.000201 -0.000045 14 -0.000007 -0.000001 -0.000046 -0.000002 0.000005 -0.000006 15 0.098021 -0.323605 0.027173 0.766533 -0.000503 0.015735 16 0.062920 -0.204374 0.018005 0.492092 0.000184 0.007906 17 0.000077 -0.000043 0.000078 0.000172 -0.000011 0.000013 18 -0.002087 0.022851 -0.001694 0.007606 -0.000527 0.000024 19 0.094301 -0.906886 0.039956 -0.397682 -0.003107 -0.001415 20 0.000021 0.000518 0.000035 0.000201 -0.000012 0.000008 21 0.008963 0.027086 0.787168 -0.010691 -0.015237 0.001399 22 0.004843 0.017943 0.506288 -0.006013 -0.007866 0.000461 23 0.000091 0.000090 0.000688 -0.000074 -0.000001 -0.000014 24 0.000304 -0.000476 -0.000284 -0.000893 -0.001842 0.000106 25 -0.001172 -0.000606 0.002310 -0.000257 -0.004141 -0.000083 26 -0.000004 -0.000003 0.000004 -0.000001 -0.000014 0.000005 27 0.001678 0.000201 -0.007127 -0.000543 -0.031713 0.000131 28 -0.000079 0.000457 -0.000962 -0.000129 0.096368 -0.000607 29 0.000009 0.000008 -0.000020 -0.000002 0.000120 -0.000000 30 -0.001677 0.001266 0.008276 -0.000540 -0.124750 0.000831 31 -0.013555 0.005874 0.058629 0.001066 -0.704175 0.002119 32 0.000059 0.000084 0.000218 -0.000060 -0.001940 -0.000004 33 0.001437 0.002274 -0.003087 -0.000321 0.000889 -0.000160 34 0.009774 0.016807 -0.027253 0.001280 0.027558 -0.001647 35 0.000097 0.000081 0.000021 -0.000053 0.000031 0.000003 36 -0.010966 0.001755 0.068673 -0.001231 0.551592 0.000181 37 0.007673 -0.000295 -0.050262 0.000435 -0.415850 -0.000575 38 0.000081 0.000065 0.000139 -0.000059 0.000606 -0.000002 39 -0.003845 -0.000320 -0.000908 -0.000600 -0.000047 0.001951 40 0.000881 0.000031 -0.001104 0.001027 0.000232 0.003460 41 -0.000014 0.000008 0.000003 -0.000001 0.000004 -0.000015 42 -0.004581 0.000889 0.000634 -0.001684 0.000197 -0.000206 43 -0.035090 0.006211 0.010504 -0.010605 0.000160 -0.020081 44 0.000142 0.000056 0.000039 -0.000038 0.000010 0.000023 45 0.059614 0.008644 -0.000713 -0.005304 -0.000057 0.028673 46 0.019596 0.002991 -0.000061 0.000221 0.000278 -0.096739 47 -0.000264 -0.000034 0.000001 0.000020 0.000001 0.000157 48 -0.123171 -0.015507 -0.000519 0.003757 -0.000138 0.129567 49 -0.638627 -0.084779 0.000791 0.035557 0.001660 0.735851 50 0.002380 0.000360 0.000065 -0.000175 -0.000011 -0.002650 51 -0.600442 -0.086826 0.001221 0.051723 -0.001153 -0.525533 52 0.432015 0.063744 -0.001364 -0.038038 0.001509 0.393209 53 0.001143 0.000214 0.000062 -0.000148 0.000004 0.000909 54 0.001161 0.000214 0.001422 -0.000425 -0.000075 0.000441 55 -0.003177 0.005474 0.025223 -0.000732 -0.000259 -0.000026 56 -0.000013 0.000003 -0.000010 0.000004 0.000007 -0.000007 57 0.000126 0.001342 0.005688 -0.000953 0.000021 0.000543 58 0.037600 -0.059750 -0.321376 0.009698 0.000943 0.002295 59 0.000098 0.000014 -0.000188 -0.000045 0.000012 -0.000016 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 341.56 0.460230 ( -0.639387 0.226744 -0.001291) 7: 356.51 0.007310 ( -0.002700 -0.000911 -0.085450) 8: 356.98 0.001063 ( -0.015579 -0.000813 0.028631) 9: 496.21 0.000172 ( 0.003662 0.010946 0.006246) 10: 549.24 2.259477 ( -1.061629 1.064151 -0.001867) 11: 638.82 0.000428 ( -0.016522 -0.003786 -0.011870) 12: 652.63 0.000041 ( 0.004360 0.004637 0.000058) 13: 680.32 0.002597 ( 0.034144 -0.028690 -0.024661) 14: 787.90 10.534810 ( -3.009809 1.214849 -0.000896) 15: 853.42 1.286478 ( -0.002236 0.000766 1.134228) 16: 858.58 0.001848 ( 0.038735 0.000315 -0.018634) 17: 876.03 0.000017 ( 0.003922 0.001204 -0.000137) 18: 936.15 0.017327 ( -0.000061 -0.001015 -0.131629) 19: 1022.71 0.363115 ( -0.540062 0.267296 -0.001106) 20: 1081.98 21.260944 ( -0.000126 -0.002075 4.610959) 21: 1163.69 0.000601 ( 0.021637 -0.011538 0.000440) 22: 1183.59 1.631855 ( 0.547788 -1.154025 -0.003239) 23: 1193.98 1.123789 ( 0.001984 0.004800 1.060077) 24: 1202.36 0.021432 ( -0.035883 -0.021593 -0.140278) 25: 1219.78 0.000042 ( 0.001344 0.006330 0.000625) 26: 1235.41 1.527811 ( -1.235390 -0.039981 -0.004801) 27: 1273.80 0.017058 ( -0.012718 -0.035222 -0.125123) 28: 1277.74 0.001615 ( -0.035674 -0.018512 0.000243) 29: 1285.30 3.735933 ( 1.793805 0.719853 0.002991) 30: 1300.20 50.357054 ( 0.012166 -0.000762 -7.096260) 31: 1312.60 0.040301 ( -0.025334 -0.025725 0.197477) 32: 1313.53 211.929958 ( 0.006460 0.002625 14.557813) 33: 1340.63 0.001250 ( -0.003473 0.021759 0.027657) 34: 1347.89 0.006112 ( 0.049959 -0.060119 0.001256) 35: 1350.66 1.002494 ( -0.011760 0.011257 1.001114) 36: 1357.93 20.995023 ( -0.019177 0.017189 4.581960) 37: 1375.26 45.622593 ( 4.056033 -5.400996 0.020551) 38: 1414.37 0.015962 ( -0.048758 0.038982 0.109842) 39: 1414.57 0.028693 ( 0.051481 -0.039468 -0.156477) 40: 1456.98 0.015750 ( -0.125230 -0.001061 0.008170) 41: 1460.05 9.023706 ( -2.857304 0.927101 0.001586) 42: 1596.00 1.328413 ( 1.120358 0.255404 -0.089332) 43: 1599.46 24.889059 ( -4.871583 -1.075375 -0.017597) 44: 1653.42 11.457559 ( 0.703775 3.310930 0.001344) 45: 1685.31 0.027859 ( -0.155487 0.053679 0.028305) 46: 1702.29 31.196416 ( -5.322889 1.692118 -0.002942) 47: 1765.26 0.013406 ( -0.069968 -0.091891 0.008147) 48: 1775.22 17.258406 ( 3.124580 2.737773 -0.002786) 49: 1784.12 0.064791 ( -0.202017 -0.146352 -0.050613) 50: 3506.95 3.611125 ( 1.577371 1.059730 0.000164) 51: 3525.01 12.007749 ( 2.679115 -2.197717 0.011474) 52: 3527.68 9.518137 ( 3.064458 -0.356692 0.002498) 53: 3529.01 37.152842 ( 5.647566 2.292949 0.014992) 54: 3539.72 43.936661 ( -6.592603 0.688323 0.021543) 55: 3548.45 15.507558 ( -2.227974 -3.247099 0.006186) 56: 3557.16 6.539584 ( 2.437151 0.774493 0.006379) 57: 3573.91 4.219725 ( 2.021395 0.365615 -0.003359) 58: 3656.85 3.999961 ( 0.884548 -1.793747 -0.002455) 59: 3670.20 3.537519 ( -0.555046 1.797062 -0.003474) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 54 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -384.66663577 Eh Zero point energy ... 0.19857778 Eh 124.61 kcal/mol Thermal vibrational correction ... 0.00252436 Eh 1.58 kcal/mol Thermal rotational correction ... 0.00141628 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141628 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -384.46270107 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00535691 Eh 3.36 kcal/mol Non-thermal (ZPE) correction 0.19857778 Eh 124.61 kcal/mol ----------------------------------------------------------------------- Total correction 0.20393470 Eh 127.97 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltmann's constant Total free energy ... -384.46270107 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -384.46175686 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00350870 Eh 2.20 kcal/mol Rotational entropy ... 0.01296168 Eh 8.13 kcal/mol Translational entropy ... 0.01924496 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03571534 Eh 22.41 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet croorectly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 613251.7750596 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 613251.7751 T*S(rot)= 8.78 kcal/mol T*S(tot)= 23.06 kcal/mol sn= 2 qrot/sn= 306625.8875 T*S(rot)= 8.37 kcal/mol T*S(tot)= 22.65 kcal/mol sn= 3 qrot/sn= 204417.2584 T*S(rot)= 8.13 kcal/mol T*S(tot)= 22.41 kcal/mol sn= 4 qrot/sn= 153312.9438 T*S(rot)= 7.96 kcal/mol T*S(tot)= 22.24 kcal/mol sn= 5 qrot/sn= 122650.3550 T*S(rot)= 7.83 kcal/mol T*S(tot)= 22.11 kcal/mol sn= 6 qrot/sn= 102208.6292 T*S(rot)= 7.72 kcal/mol T*S(tot)= 22.00 kcal/mol sn= 7 qrot/sn= 87607.3964 T*S(rot)= 7.63 kcal/mol T*S(tot)= 21.91 kcal/mol sn= 8 qrot/sn= 76656.4719 T*S(rot)= 7.55 kcal/mol T*S(tot)= 21.83 kcal/mol sn= 9 qrot/sn= 68139.0861 T*S(rot)= 7.48 kcal/mol T*S(tot)= 21.76 kcal/mol sn=10 qrot/sn= 61325.1775 T*S(rot)= 7.42 kcal/mol T*S(tot)= 21.70 kcal/mol sn=11 qrot/sn= 55750.1614 T*S(rot)= 7.36 kcal/mol T*S(tot)= 21.64 kcal/mol sn=12 qrot/sn= 51104.3146 T*S(rot)= 7.31 kcal/mol T*S(tot)= 21.59 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -384.46175686 Eh Total entropy correction ... -0.03571534 Eh -22.41 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -384.49747220 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16916357 Eh 106.15 kcal/mol Timings for individual modules: Sum of individual times ... 3822.059 sec (= 63.701 min) GTO integral calculation ... 23.641 sec (= 0.394 min) 0.6 % SCF iterations ... 1440.805 sec (= 24.013 min) 37.7 % SCF Gradient evaluation ... 2357.613 sec (= 39.294 min) 61.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 4 minutes 4 seconds 6 msec cclib-1.1/data/ORCA/basicORCA2.6/dvb_ir.inp0000664000175000017500000000177112106006166017737 0ustar noelnoel00000000000000#divinyl-benzene ! RKS B3LYP NumFreq %basis basis _3_21G end * xyz 0 1 C -1.253473 0.673562 -0.001768 C -1.188216 -0.732524 -0.001718 C 0.037911 -1.386348 -0.001787 C 1.253472 -0.673562 -0.000787 C 1.188215 0.732524 -0.000806 H -2.101734 -1.315291 -0.002520 H 0.066487 -2.471490 -0.001436 H 2.101733 1.315292 -0.000537 C 2.520853 -1.426335 -0.000357 C 3.758089 -0.917661 0.002362 H 3.950789 0.150588 0.004752 H 2.402195 -2.508463 -0.002691 H 4.631443 -1.560406 0.002911 C -2.520854 1.426334 -0.001230 H -2.402198 2.508461 -0.003945 C -3.758087 0.917662 0.002788 H -3.950784 -0.150586 0.006095 H -4.631440 1.560407 0.003945 C -0.037911 1.386348 -0.001865 H -0.066488 2.471490 -0.001404 * cclib-1.1/data/ORCA/basicORCA2.6/dvb_td.inp0000664000175000017500000000206112106006166017725 0ustar noelnoel00000000000000#divinyl-benzene ! RKS B3LYP STO-3G %tddft nroots 5 triplets true end %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 0 1 C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 * cclib-1.1/data/ORCA/basicORCA2.6/dvb_un_sp.inp0000664000175000017500000000203012106006166020436 0ustar noelnoel00000000000000#divinyl-benzene ! UKS B3LYP %basis basis _3_21G end %output PrintLevel Normal Print[ P_MOs ] 1 Print[ P_Overlap ] 1 end * xyz 1 2 C -1.275568 0.692949 0.000000 C -1.211011 -0.742036 0.000000 C 0.032360 -1.415271 0.000000 C 1.275568 -0.692949 0.000000 C 1.211011 0.742036 0.000000 H -2.143529 -1.330976 0.000000 H 0.053320 -2.519080 0.000000 H 2.143529 1.330976 0.000000 C 2.571440 -1.457016 0.000000 C 3.824633 -0.930233 0.000000 H 4.012223 0.154429 0.000000 H 2.455501 -2.556634 0.000000 H 4.714807 -1.577980 0.000000 C -2.571440 1.457016 0.000000 H -2.455501 2.556634 0.000000 C -3.824633 0.930233 0.000000 H -4.012223 -0.154429 0.000000 H -4.714807 1.577980 0.000000 C -0.032360 1.415271 0.000000 H -0.053320 2.519080 0.000000 * cclib-1.1/data/ORCA/basicORCA2.6/dvb_raman.inp0000664000175000017500000000201612106006166020414 0ustar noelnoel00000000000000#divinyl-benzene ! RKS B3LYP NumFreq %elprop Polar 1 end %basis basis _3_21G end * xyz 0 1 C -1.253473 0.673562 -0.001768 C -1.188216 -0.732524 -0.001718 C 0.037911 -1.386348 -0.001787 C 1.253472 -0.673562 -0.000787 C 1.188215 0.732524 -0.000806 H -2.101734 -1.315291 -0.002520 H 0.066487 -2.471490 -0.001436 H 2.101733 1.315292 -0.000537 C 2.520853 -1.426335 -0.000357 C 3.758089 -0.917661 0.002362 H 3.950789 0.150588 0.004752 H 2.402195 -2.508463 -0.002691 H 4.631443 -1.560406 0.002911 C -2.520854 1.426334 -0.001230 H -2.402198 2.508461 -0.003945 C -3.758087 0.917662 0.002788 H -3.950784 -0.150586 0.006095 H -4.631440 1.560407 0.003945 C -0.037911 1.386348 -0.001865 H -0.066488 2.471490 -0.001404 * cclib-1.1/data/regressionfiles.txt0000664000175000017500000001034612106006202017213 0ustar noelnoel00000000000000ADF/ADF2004.01/dvb_gopt.adfout.bz2 ADF/ADF2004.01/dvb_gopt_b.adfout.bz2 ADF/ADF2004.01/dvb_ir.adfout.bz2 ADF/ADF2004.01/dvb_sp.adfout.bz2 ADF/ADF2004.01/dvb_sp_b.adfout.bz2 ADF/ADF2004.01/dvb_sp_c.adfout.bz2 ADF/ADF2004.01/dvb_sp_d.adfout.bz2 ADF/ADF2004.01/dvb_un_sp.adfout.bz2 ADF/ADF2004.01/dvb_un_sp_c.adfout.bz2 ADF/ADF2004.01/MoOCl4-sp.adfout.bz2 ADF/ADF2004.01/mo_sp.adfout.bz2 ADF/ADF2004.01/NH3.adfout.bz2 ADF/ADF2004.01/Au2-fixed.adfout.gz ADF/ADF2004.01/Fe-ox3-final.out.gz ADF/ADF2004.01/Mo5Obdt2-opt-c2v.adfout.gz ADF/ADF2004.01/Mo5Obdt2-sp.adfout.gz ADF/ADF2004.01/Mo4mdt3-1_102.adfout.gz ADF/ADF2004.01/WH6-opt.adfout.bz2 ADF/ADF2005.01/Os3.zip ADF/ADF2005.01/Os3(CO)12-D3h.zip ADF/ADF2006.01/dvb_gopt.adfout.bz2 ADF/ADF2006.01/HgMeBr_zso_orig.out ADF/ADF2006.01/Frags_NiCO4_orig.out ADF/ADF2006.01/Au2.out ADF/ADF2009.01/JOCRUP-sp3-adf09.out GAMESS/GAMESS-US/C_bigbasis_2006.02.22.r3.out.gz GAMESS/GAMESS-US/MoOCl4-sp_2005.06.27.r3.out.bz2 GAMESS/GAMESS-US/N2-ROMP2.zip GAMESS/GAMESS-US/N2-UMP2.zip GAMESS/GAMESS-US/dvb_gopt_a_2006.02.22.r2.out.gz GAMESS/GAMESS-US/dvb_sp_2006.02.22.r2.out.gz GAMESS/GAMESS-US/dvb_un_sp_2006.02.22.r2.out.gz GAMESS/GAMESS-US/paulo_h2o-mp2.zip GAMESS/GAMESS-US/open_shell_ccsd_test.log.gz GAMESS/GAMESS-US/Bug2935847.zip GAMESS/GAMESS-US/2CO.ccsd.aug-cc-pVDZ.out GAMESS/GAMESS-US/bv6010sup1molecule_4.inp.cml_.log.bz2 GAMESS/GAMESS-US/cyclopentadienyl.rhf.gms.out.cut.bz2 GAMESS/GAMESS-US/ex.out.gz GAMESS/GAMESS-US/exam01.out.gz GAMESS/GAMESS-US/exam02_27JUN2005R3.log.gz GAMESS/GAMESS-US/exam17.log.bz2 GAMESS/GAMESS-US/exam33.log.bz2 GAMESS/GAMESS-US/exam37.log.bz2 GAMESS/GAMESS-US/exam42.log.bz2 GAMESS/GAMESS-US/lif.r=5.6.mcscf.accd.4x4.out.bz2 GAMESS/GAMESS-US/n_water.log.bz2 GAMESS/GAMESS-US/water_ccd_2005.06.27.r3.out.gz GAMESS/GAMESS-US/water_ccsd_2005.06.27.r3.out.gz GAMESS/GAMESS-US/water_ccsd(t)_2005.06.27.r3.out.gz GAMESS/GAMESS-US/water_mp2_2005.06.27.r3.out.gz GAMESS/GAMESS-US/water_mp2_nprint9.out GAMESS/GAMESS-US/zolm_dft3a.log.zip GAMESS/PCGAMESS/aomixgamess.log.bz2 GAMESS/PCGAMESS/d2d_sp.out.gz GAMESS/PCGAMESS/firefly-FailStationary.out.gz GAMESS/PCGAMESS/triazole_tddft_c1_b3lyp_631Gdp_sp.out.gz GAMESS/WinGAMESS/WinGAMESS.log.gz GAMESS/WinGAMESS/dvb_td_2007.03.24.r1.out.gz GAMESS/WinGAMESS/dvb_td_trplet_2007.03.24.r1.out.gz GAMESS-UK/GAMESS-UK6.0/dscf_4.out.gz GAMESS-UK/GAMESS-UK6.0/duhf_1.out.gz GAMESS-UK/GAMESS-UK7.0/mg10.out.gz GAMESS-UK/GAMESS-UK7.0/pyridine2_21m10r.out.gz GAMESS-UK/GAMESS-UK7.0/mg10.out.gz GAMESS-UK/GAMESS-UK7.0/pyridine.out.gz Gaussian/Gaussian09/Dahlgren_TS.zip Gaussian/Gaussian09/dvb_lowdin.log.gz Gaussian/Gaussian03/DCV4T+C60_start.zip Gaussian/Gaussian09/di-iodophenyl.log.gz Gaussian/Gaussian09/coeffs.zip Gaussian/Gaussian09/OPT_td.zip Gaussian/Gaussian09/OPT_td_g09.zip Gaussian/Gaussian09/534.out.zip Gaussian/Gaussian09/Ru2bpyen2_H2_freq3.log.bz2 Gaussian/Gaussian09/25DMF_HRANH.zip Gaussian/Gaussian03/ortho_prod_freq.log.gz Gaussian/Gaussian03/QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out Gaussian/Gaussian03/AM1_SP.out.gz Gaussian/Gaussian03/anthracene.log.gz Gaussian/Gaussian03/neoprene.zip Gaussian/Gaussian03/H2FAs--AsH2F.opt-mp2-cp.log.bz2 Gaussian/Gaussian03/Mo4OSibdt2-opt.log.bz2 Gaussian/Gaussian03/chn1.log.gz Gaussian/Gaussian03/anth1.zip Gaussian/Gaussian03/tms_nmr.log.gz Gaussian/Gaussian03/mendes.zip Gaussian/Gaussian03/cyclopropenyl.rhf.g03.cut.log.bz2 Gaussian/Gaussian03/dvb_gopt_symmfollow.log.bz2 Gaussian/Gaussian03/maheshkumar.log.gz Gaussian/Gaussian03/borane-opt.log.bz2 Gaussian/Gaussian03/orbgs.log.bz2 Gaussian/Gaussian98/oo-LAN.out.bz2 Gaussian/Gaussian98/water_zmatrix_nosym.log.gz Gaussian/Gaussian98/test_H2.log.gz Gaussian/Gaussian98/test_Cu2.log.gz Gaussian/Gaussian98/C_bigmult.log.gz Jaguar/Jaguar4.2/dvb_gopt_b.out.bz2 Jaguar/Jaguar4.2/dvb_gopt.out.bz2 Jaguar/Jaguar4.2/dvb_ir.out.bz2 Jaguar/Jaguar4.2/dvb_sp_b.out.bz2 Jaguar/Jaguar4.2/dvb_sp.out.bz2 Jaguar/Jaguar4.2/dvb_un_sp.out.bz2 Jaguar/Jaguar6.0/dvb_gopt.out.bz2 Jaguar/Jaguar6.0/dvb_sp.out.bz2 Jaguar/Jaguar6.0/dvb_un_sp.out.bz2 Jaguar/Jaguar6.5/dvb_gopt.out.bz2 Jaguar/Jaguar6.5/dvb_ir.out.bz2 Jaguar/Jaguar6.5/dvb_sp.out.bz2 Jaguar/Jaguar6.5/dvb_un_sp.out.bz2 Molpro/Molpro2006/C_bigbasis_cart.out.bz2 Molpro/Molpro2006/thymine.scf.out.bz2 ORCA/ORCA2.8/co.out ORCA/ORCA2.8/co_cosmo.out.gz ORCA/ORCA2.9/job.out.gz cclib-1.1/setup.py0000775000175000017500000000664512106006202014062 0ustar noelnoel00000000000000#!/usr/bin/env python # # This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006-2013, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. """cclib: parsers and algorithms for computational chemistry cclib is a Python library that provides parsers for computational chemistry log files. It also provides a platform to implement algorithms in a package-independent manner. """ __revision__ = "$Revision: 1037 $" doclines = __doc__.split("\n") # Chosen from http://www.python.org/pypi?:action=list_classifiers classifiers = """\ Development Status :: 5 - Production/Stable Environment :: Console Intended Audience :: Science/Research Intended Audience :: Developers License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL) Natural Language :: English Operating System :: OS Independent Programming Language :: Python Topic :: Scientific/Engineering :: Chemistry Topic :: Software Development :: Libraries :: Python Modules """ programs = ['ADF', 'GAMESS', 'GAMESS-UK', 'Gaussian', 'Jaguar', 'Molpro', 'ORCA'] def setup_cclib(): import os import sys # Import from setuptools only if requested. if 'egg' in sys.argv: sys.argv.pop(sys.argv.index('egg')) from setuptools import setup from distutils.core import setup # Setup the list of packages. cclib_packages = ['cclib', 'cclib.parser', 'cclib.progress', 'cclib.method', 'cclib.bridge', 'cclib.test'] # Setup the list of data files. cclib_prefix = 'lib/python%i.%i/site-packages/cclib' %(sys.version_info[0], sys.version_info[1]) test_prefix = cclib_prefix + '/test' data_prefix = cclib_prefix + '/data' cclib_datafiles = [ (cclib_prefix, ['ANNOUNCE', 'CHANGELOG', 'INSTALL', 'LICENSE', 'README', 'THANKS']), (test_prefix, ['test/testdata']), (data_prefix, ['data/regressionfiles.txt', 'data/wget.sh'])] for program in programs: data_dirs = os.listdir('data/%s' %program) for data_dir in data_dirs: if data_dir[:5] == 'basic': dest = '%s/%s/%s' %(data_prefix, program, data_dir) path = 'data/%s/%s' %(program, data_dir) newfiles = ['%s/%s' %(path,fname) for fname in os.listdir(path) if fname[0] != '.'] cclib_datafiles.append((dest, newfiles)) setup( name = "cclib", version = "1.1", url = "http://cclib.sf.net", author = "cclib development team", author_email = "cclib-users@lists.sourceforge.net", maintainer = "cclib development team", maintainer_email = "cclib development team", license = "LGPL", description = doclines[0], long_description = "\n".join(doclines[2:]), classifiers = filter(None, classifiers.split("\n")), platforms = ["Any."], scripts = ["src/scripts/ccget", "src/scripts/cda"], package_dir = {'cclib':'src/cclib', 'cclib.test':'test'}, packages = cclib_packages, data_files = cclib_datafiles ) if __name__ == '__main__': setup_cclib() cclib-1.1/src/0000775000175000017500000000000012106006317013130 5ustar noelnoel00000000000000cclib-1.1/src/cclib/0000775000175000017500000000000012106006317014204 5ustar noelnoel00000000000000cclib-1.1/src/cclib/bridge/0000775000175000017500000000000012106006317015440 5ustar noelnoel00000000000000cclib-1.1/src/cclib/bridge/cclib2biopython.py0000664000175000017500000000257112106006155021111 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" from Bio.PDB.Atom import Atom from cclib.parser.utils import PeriodicTable def makebiopython(atomcoords, atomnos): """Create a list of BioPython Atoms. This creates a list of BioPython Atoms suitable for use by Bio.PDB.Superimposer, for example. >>> import numpy >>> from Bio.PDB.Superimposer import Superimposer >>> atomnos = numpy.array([1,8,1],"i") >>> a = numpy.array([[-1,1,0],[0,0,0],[1,1,0]],"f") >>> b = numpy.array([[1.1,2,0],[1,1,0],[2,1,0]],"f") >>> si = Superimposer() >>> si.set_atoms(makebiopython(a,atomnos),makebiopython(b,atomnos)) >>> print si.rms 0.29337859596 """ pt = PeriodicTable() bioatoms = [] for coords, atomno in zip(atomcoords, atomnos): bioatoms.append(Atom(pt.element[atomno], coords, 0, 0, 0, 0, 0)) return bioatoms if __name__ == "__main__": import doctest doctest.testmod() cclib-1.1/src/cclib/bridge/cclib2pyquante.py0000664000175000017500000000220012106006155020731 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" from PyQuante.Molecule import Molecule def makepyquante(atomcoords, atomnos, charge=0, mult=1): """Create a PyQuante Molecule. >>> import numpy >>> from PyQuante.hartree_fock import hf >>> atomnos = numpy.array([1,8,1],"i") >>> a = numpy.array([[-1,1,0],[0,0,0],[1,1,0]],"f") >>> pyqmol = makepyquante(a,atomnos) >>> en,orbe,orbs = hf(pyqmol) >>> print int(en * 10) / 10. # Should be around -73.8 -73.8 """ return Molecule("notitle", zip(atomnos, atomcoords), units="Angstrom", charge=charge, multiplicity=mult) if __name__ == "__main__": import doctest doctest.testmod() cclib-1.1/src/cclib/bridge/__init__.py0000664000175000017500000000143612106006155017555 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" try: import openbabel except Exception: pass else: from cclib2openbabel import makeopenbabel try: import PyQuante except ImportError: pass else: from cclib2pyquante import makepyquante try: from cclib2biopython import makebiopython except ImportError: pass cclib-1.1/src/cclib/bridge/cclib2openbabel.py0000664000175000017500000000300112106006155021012 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import openbabel as ob def makeopenbabel(atomcoords, atomnos, charge=0, mult=1): """Create an Open Babel molecule. >>> import numpy, openbabel >>> atomnos = numpy.array([1,8,1],"i") >>> coords = numpy.array([[-1.,1.,0.],[0.,0.,0.],[1.,1.,0.]]) >>> obmol = makeopenbabel(coords, atomnos) >>> obconversion = openbabel.OBConversion() >>> formatok = obconversion.SetOutFormat("inchi") >>> print obconversion.WriteString(obmol).strip() InChI=1/H2O/h1H2 """ obmol = ob.OBMol() for i in range(len(atomnos)): # Note that list(atomcoords[i]) is not equivalent!!! coords = atomcoords[i].tolist() atomno = int(atomnos[i]) obatom = ob.OBAtom() obatom.SetAtomicNum(atomno) obatom.SetVector(*coords) obmol.AddAtom(obatom) obmol.ConnectTheDots() obmol.PerceiveBondOrders() obmol.SetTotalSpinMultiplicity(mult) obmol.SetTotalCharge(charge) return obmol if __name__ == "__main__": import doctest doctest.testmod() cclib-1.1/src/cclib/parser/0000775000175000017500000000000012106006317015500 5ustar noelnoel00000000000000cclib-1.1/src/cclib/parser/utils.py0000664000175000017500000000543712106006155017223 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 993 $" def convertor(value, fromunits, tounits): """Convert from one set of units to another. >>> print "%.1f" % convertor(8, "eV", "cm-1") 64524.8 """ _convertor = {"eV_to_cm-1": lambda x: x*8065.6, "eV_to_kJmol-1": lambda x: x*96.48538, "hartree_to_eV": lambda x: x*27.2113845, "Hartree_to_ kJmol-1": lambda x: x*2625.5002, "bohr_to_Angstrom": lambda x: x*0.529177, "Angstrom_to_bohr": lambda x: x*1.889716, "nm_to_cm-1": lambda x: 1e7/x, "cm-1_to_nm": lambda x: 1e7/x, "hartree_to_cm-1": lambda x: x*219474.6, # Taken from GAMESS docs, "Further information", # "Molecular Properties and Conversion Factors" "Debye^2/amu-Angstrom^2_to_km/mol": lambda x: x*42.255} return _convertor["%s_to_%s" % (fromunits, tounits)] (value) class PeriodicTable(object): """Allows conversion between element name and atomic no. >>> t = PeriodicTable() >>> t.element[6] 'C' >>> t.number['C'] 6 >>> t.element[44] 'Ru' >>> t.number['Au'] 79 """ def __init__(self): self.element = [None, 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Uub'] self.number = {} for i in range(1, len(self.element)): self.number[self.element[i]] = i if __name__ == "__main__": import doctest, utils doctest.testmod(utils, verbose=False) cclib-1.1/src/cclib/parser/logfileparser.py0000664000175000017500000002600412106006155020712 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 992 $" import StringIO try: import bz2 # New in Python 2.3. except ImportError: bz2 = None import fileinput import gzip import inspect import logging logging.logMultiprocessing = 0 # To avoid a problem with Avogadro import os import random try: set # Standard type from Python 2.4+. except NameError: from sets import Set as set import sys import types import zipfile import numpy import utils from data import ccData def openlogfile(filename): """Return a file object given a filename. Given the filename of a log file or a gzipped, zipped, or bzipped log file, this function returns a regular Python file object. Given an address starting with http://, this function retrieves the url and returns a file object using a temporary file. Given a list of filenames, this function returns a FileInput object, which can be used for seamless iteration without concatenation. """ # If there is a single string argument given. if type(filename) in [str, unicode]: extension = os.path.splitext(filename)[1] if extension == ".gz": fileobject = gzip.open(filename, "r") elif extension == ".zip": zip = zipfile.ZipFile(filename, "r") assert len(zip.namelist()) == 1, "ERROR: Zip file contains more than 1 file" fileobject = StringIO.StringIO(zip.read(zip.namelist()[0])) elif extension in ['.bz', '.bz2']: # Module 'bz2' is not always importable. assert bz2 != None, "ERROR: module bz2 cannot be imported" fileobject = bz2.BZ2File(filename, "r") else: fileobject = open(filename, "r") return fileobject elif hasattr(filename, "__iter__"): # Compression (gzip and bzip) is supported as of Python 2.5. if sys.version_info[0] >= 2 and sys.version_info[1] >= 5: fileobject = fileinput.input(filename, openhook=fileinput.hook_compressed) else: fileobject = fileinput.input(filename) return fileobject class Logfile(object): """Abstract class for logfile objects. Subclasses defined by cclib: ADF, GAMESS, GAMESSUK, Gaussian, Jaguar, Molpro, ORCA """ def __init__(self, source, progress=None, loglevel=logging.INFO, logname="Log", logstream=sys.stdout, fupdate=0.05, cupdate=0.002, datatype=ccData): """Initialise the Logfile object. This should be called by a ubclass in its own __init__ method. Inputs: source - a single logfile, a list of logfiles, or input stream """ # Set the filename to source if it is a string or a list of filenames. # In the case of an input stream, set some arbitrary name and the stream. # Elsewise, raise an Exception. if isinstance(source, types.StringTypes): self.filename = source self.isstream = False elif isinstance(source, list) and all([isinstance(s, types.StringTypes) for s in source]): self.filename = source self.isstream = False elif hasattr(source, "read"): self.filename = "stream %s" % str(type(source)) self.isstream = True self.stream = source else: raise ValueError # Progress indicator. self.progress = progress self.fupdate = fupdate self.cupdate = cupdate # Set up the logger. # Note that calling logging.getLogger() with one name always returns the same instance. # Presently in cclib, all parser instances of the same class use the same logger, # which means that care needs to be taken not to duplicate handlers. self.loglevel = loglevel self.logname = logname self.logger = logging.getLogger('%s %s' % (self.logname, self.filename)) self.logger.setLevel(self.loglevel) if len(self.logger.handlers) == 0: handler = logging.StreamHandler(logstream) handler.setFormatter(logging.Formatter("[%(name)s %(levelname)s] %(message)s")) self.logger.addHandler(handler) # Periodic table of elements. self.table = utils.PeriodicTable() # This is the class that will be used in the data object returned by parse(), # and should normally be ccData or a subclass. self.datatype = datatype def __setattr__(self, name, value): # Send info to logger if the attribute is in the list self._attrlist. if name in getattr(self, "_attrlist", {}) and hasattr(self, "logger"): # Call logger.info() only if the attribute is new. if not hasattr(self, name): if type(value) in [numpy.ndarray, list]: self.logger.info("Creating attribute %s[]" %name) else: self.logger.info("Creating attribute %s: %s" %(name, str(value))) # Set the attribute. object.__setattr__(self, name, value) def parse(self, fupdate=None, cupdate=None): """Parse the logfile, using the assumed extract method of the child.""" # Check that the sub-class has an extract attribute, # that is callable with the proper number of arguemnts. if not hasattr(self, "extract"): raise AttributeError, "Class %s has no extract() method." % self.__class__.__name__ if not callable(self.extract): raise AttributeError, "Method %s._extract not callable." % self.__class__.__name__ if len(inspect.getargspec(self.extract)[0]) != 3: raise AttributeError, "Method %s._extract takes wrong number of arguments." % self.__class__.__name__ # Save the current list of attributes to keep after parsing. # The dict of self should be the same after parsing. _nodelete = list(set(self.__dict__.keys())) # Initiate the FileInput object for the input files. # Remember that self.filename can be a list of files. if not self.isstream: inputfile = openlogfile(self.filename) else: inputfile = self.stream # Intialize self.progress. if self.progress: inputfile.seek(0, 2) nstep = inputfile.tell() inputfile.seek(0) self.progress.initialize(nstep) self.progress.step = 0 if fupdate: self.fupdate = fupdate if cupdate: self.cupdate = cupdate # Initialize the ccData object that will be returned. # This is normally ccData, but can be changed by passing # the datatype argument to __init__(). data = self.datatype() # Copy the attribute list, so that the parser knows what to expect, # specifically in __setattr__(). # The class self.datatype (normally ccData) must have this attribute. self._attrlist = data._attrlist # Maybe the sub-class has something to do before parsing. self.before_parsing() # Loop over lines in the file object and call extract(). # This is where the actual parsing is done. for line in inputfile: self.updateprogress(inputfile, "Unsupported information", cupdate) # This call should check if the line begins a section of extracted data. # If it does, it parses some lines and sets the relevant attributes (to self). # Any attributes can be freely set and used across calls, however only those # in data._attrlist will be moved to final data object that is returned. self.extract(inputfile, line) # Close input file object. if not self.isstream: inputfile.close() # Maybe the sub-class has something to do after parsing. self.after_parsing() # If atomcoords were not parsed, but some input coordinates were ("inputcoords"). # This is originally from the Gaussian parser, a regression fix. if not hasattr(self, "atomcoords") and hasattr(self, "inputcoords"): self.atomcoords = numpy.array(self.inputcoords, 'd') # Set nmo if not set already - to nbasis. if not hasattr(self, "nmo") and hasattr(self, "nbasis"): self.nmo = self.nbasis # Creating deafult coreelectrons array. if not hasattr(self, "coreelectrons") and hasattr(self, "natom"): self.coreelectrons = numpy.zeros(self.natom, "i") # Move all cclib attributes to the ccData object. # To be moved, an attribute must be in data._attrlist. for attr in data._attrlist: if hasattr(self, attr): setattr(data, attr, getattr(self, attr)) # Now make sure that the cclib attributes in the data object # are all the correct type (including arrays and lists of arrays). data.arrayify() # Delete all temporary attributes (including cclib attributes). # All attributes should have been moved to a data object, # which will be returned. for attr in self.__dict__.keys(): if not attr in _nodelete: self.__delattr__(attr) # Update self.progress as done. if self.progress: self.progress.update(nstep, "Done") # Return the ccData object that was generated. return data def before_parsing(self): pass def after_parsing(self): pass def updateprogress(self, inputfile, msg, xupdate=0.05): """Update progress.""" if self.progress and random.random() < xupdate: newstep = inputfile.tell() if newstep != self.progress.step: self.progress.update(newstep, msg) self.progress.step = newstep def normalisesym(self, symlabel): """Standardise the symmetry labels between parsers. This method should be overwritten by individual parsers, and should contain appropriate doctests. If is not overwritten, this is detected as an error by unit tests. """ return "ERROR: This should be overwritten by this subclass" def float(self, number): """Convert a string to a float avoiding the problem with Ds. >>> t = Logfile("dummyfile") >>> t.float("123.2323E+02") 12323.23 >>> t.float("123.2323D+02") 12323.23 """ number = number.replace("D","E") return float(number) if __name__ == "__main__": import doctest doctest.testmod() cclib-1.1/src/cclib/parser/adfparser.py0000664000175000017500000011240112106006155020020 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1000 $" import numpy import logfileparser import utils class ADF(logfileparser.Logfile): """An ADF log file""" def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(ADF, self).__init__(logname="ADF", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "ADF log file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'ADF("%s")' % (self.filename) def normalisesym(self, label): """Use standard symmetry labels instead of ADF labels. To normalise: (1) any periods are removed (except in the case of greek letters) (2) XXX is replaced by X, and a " added. (3) XX is replaced by X, and a ' added. (4) The greek letters Sigma, Pi, Delta and Phi are replaced by their lowercase equivalent. >>> sym = ADF("dummyfile").normalisesym >>> labels = ['A','s','A1','A1.g','Sigma','Pi','Delta','Phi','Sigma.g','A.g','AA','AAA','EE1','EEE1'] >>> map(sym,labels) ['A', 's', 'A1', 'A1g', 'sigma', 'pi', 'delta', 'phi', 'sigma.g', 'Ag', "A'", 'A"', "E1'", 'E1"'] """ greeks = ['Sigma', 'Pi', 'Delta', 'Phi'] for greek in greeks: if label.startswith(greek): return label.lower() ans = label.replace(".", "") if ans[1:3] == "''": temp = ans[0] + '"' ans = temp l = len(ans) if l > 1 and ans[0] == ans[1]: # Python only tests the second condition if the first is true if l > 2 and ans[1] == ans[2]: ans = ans.replace(ans[0]*3, ans[0]) + '"' else: ans = ans.replace(ans[0]*2, ans[0]) + "'" return ans def normalisedegenerates(self, label, num, ndict=None): """Generate a string used for matching degenerate orbital labels To normalise: (1) if label is E or T, return label:num (2) if label is P or D, look up in dict, and return answer """ if not ndict: ndict = { 'P': {0:"P:x", 1:"P:y", 2:"P:z"}, \ 'D': {0:"D:z2", 1:"D:x2-y2", 2:"D:xy", 3:"D:xz", 4:"D:yz"}} if ndict.has_key(label): if ndict[label].has_key(num): return ndict[label][num] else: return "%s:%i" % (label, num+1) else: return "%s:%i" % (label, num+1) def before_parsing(self): # Used to avoid extracting the final geometry twice in a GeoOpt self.NOTFOUND, self.GETLAST, self.NOMORE = range(3) self.finalgeometry = self.NOTFOUND # Used for calculating the scftarget (variables names taken from the ADF manual) self.accint = self.SCFconv = self.sconv2 = None # keep track of nosym and unrestricted case to parse Energies since it doens't have an all Irreps section self.nosymflag = False self.unrestrictedflag = False SCFCNV, SCFCNV2 = range(2) #used to index self.scftargets[] maxelem, norm = range(2) # used to index scf.values def extract(self, inputfile, line): """Extract information from the file object inputfile.""" if line.find("INPUT FILE") >= 0: #check to make sure we aren't parsing Create jobs while line: self.updateprogress(inputfile, "Unsupported Information", self.fupdate) if line.find("INPUT FILE") >=0 and hasattr(self,"scftargets"): #does this file contain multiple calculations? #if so, print a warning and skip to end of file self.logger.warning("Skipping remaining calculations") inputfile.seek(0, 2) break if line.find("INPUT FILE") >= 0: line2 = inputfile.next() else: line2 = None if line2 and len(line2) <= 2: #make sure that it's not blank like in the NiCO4 regression line2 = inputfile.next() if line2 and (line2.find("Create") < 0 and line2.find("create") < 0): break line = inputfile.next() if line[1:10] == "Symmetry:": info = line.split() if info[1] == "NOSYM": self.nosymflag = True # Use this to read the subspecies of irreducible representations. # It will be a list, with each element representing one irrep. if line.strip() == "Irreducible Representations, including subspecies": dashes = inputfile.next() self.irreps = [] line = inputfile.next() while line.strip() != "": self.irreps.append(line.split()) line = inputfile.next() if line[4:13] == 'Molecule:': info = line.split() if info[1] == 'UNrestricted': self.unrestrictedflag = True if line[1:6] == "ATOMS": # Find the number of atoms and their atomic numbers # Also extract the starting coordinates (for a GeoOpt anyway) # and the atommasses (previously called vibmasses) self.updateprogress(inputfile, "Attributes", self.cupdate) self.atomnos = [] self.atommasses = [] self.atomcoords = [] self.coreelectrons = [] underline = inputfile.next() #clear pointless lines label1 = inputfile.next() # label2 = inputfile.next() # line = inputfile.next() atomcoords = [] while len(line)>2: #ensure that we are reading no blank lines info = line.split() element = info[1].split('.')[0] self.atomnos.append(self.table.number[element]) atomcoords.append(map(float, info[2:5])) self.coreelectrons.append(int(float(info[5]) - float(info[6]))) self.atommasses.append(float(info[7])) line = inputfile.next() self.atomcoords.append(atomcoords) self.natom = len(self.atomnos) self.atomnos = numpy.array(self.atomnos, "i") if line[1:10] == "FRAGMENTS": header = inputfile.next() self.frags = [] self.fragnames = [] line = inputfile.next() while len(line) > 2: #ensure that we are reading no blank lines info = line.split() if len(info) == 7: #fragment name is listed here self.fragnames.append("%s_%s" % (info[1], info[0])) self.frags.append([]) self.frags[-1].append(int(info[2]) - 1) elif len(info) == 5: #add atoms into last fragment self.frags[-1].append(int(info[0]) - 1) line = inputfile.next() # Extract charge if line[1:11] == "Net Charge": self.charge = int(line.split()[2]) line = inputfile.next() if len(line.strip()): # Spin polar: 1 (Spin_A minus Spin_B electrons) self.mult = int(line.split()[2]) + 1 # (Not sure about this for higher multiplicities) else: self.mult = 1 if line[1:22] == "S C F U P D A T E S": # find targets for SCF convergence if not hasattr(self,"scftargets"): self.scftargets = [] #underline, blank, nr for i in range(3): inputfile.next() line = inputfile.next() self.SCFconv = float(line.split()[-1]) line = inputfile.next() self.sconv2 = float(line.split()[-1]) if line[1:11] == "CYCLE 1": self.updateprogress(inputfile, "QM convergence", self.fupdate) newlist = [] line = inputfile.next() if not hasattr(self,"geovalues"): # This is the first SCF cycle self.scftargets.append([self.sconv2*10, self.sconv2]) elif self.finalgeometry in [self.GETLAST, self.NOMORE]: # This is the final SCF cycle self.scftargets.append([self.SCFconv*10, self.SCFconv]) else: # This is an intermediate SCF cycle oldscftst = self.scftargets[-1][1] grdmax = self.geovalues[-1][1] scftst = max(self.SCFconv, min(oldscftst, grdmax/30, 10**(-self.accint))) self.scftargets.append([scftst*10, scftst]) while line.find("SCF CONVERGED") == -1 and line.find("SCF not fully converged, result acceptable") == -1 and line.find("SCF NOT CONVERGED") == -1: if line[4:12] == "SCF test": if not hasattr(self, "scfvalues"): self.scfvalues = [] info = line.split() newlist.append([float(info[4]), abs(float(info[6]))]) try: line = inputfile.next() except StopIteration: #EOF reached? self.logger.warning("SCF did not converge, so attributes may be missing") break if line.find("SCF not fully converged, result acceptable") > 0: self.logger.warning("SCF not fully converged, results acceptable") if line.find("SCF NOT CONVERGED") > 0: self.logger.warning("SCF did not converge! moenergies and mocoeffs are unreliable") if hasattr(self, "scfvalues"): self.scfvalues.append(newlist) # Parse SCF energy for SP calcs from bonding energy decomposition section. # It seems ADF does not print it earlier for SP calculations. # Geometry optimization runs also print this, and we want to parse it # for them, too, even if it repeats the last "Geometry Convergence Tests" # section (but it's usually a bit different). if line[:21] == "Total Bonding Energy:": if not hasattr(self, "scfenergies"): self.scfenergies = [] energy = utils.convertor(float(line.split()[3]), "hartree", "eV") self.scfenergies.append(energy) if line[51:65] == "Final Geometry": self.finalgeometry = self.GETLAST # Get the coordinates from each step of the GeoOpt. if line[1:24] == "Coordinates (Cartesian)" and self.finalgeometry in [self.NOTFOUND, self.GETLAST]: if not hasattr(self, "atomcoords"): self.atomcoords = [] equals = inputfile.next() blank = inputfile.next() title = inputfile.next() title = inputfile.next() hyphens = inputfile.next() atomcoords = [] line = inputfile.next() while line != hyphens: atomcoords.append(map(float, line.split()[5:8])) line = inputfile.next() self.atomcoords.append(atomcoords) if self.finalgeometry == self.GETLAST: # Don't get any more coordinates self.finalgeometry = self.NOMORE # Extract Geometry convergence information. if line[1:27] == 'Geometry Convergence Tests': if not hasattr(self, "geotargets"): self.geovalues = [] self.geotargets = numpy.array([0.0, 0.0, 0.0, 0.0, 0.0], "d") if not hasattr(self, "scfenergies"): self.scfenergies = [] equals = inputfile.next() blank = inputfile.next() line = inputfile.next() temp = inputfile.next().strip().split() self.scfenergies.append(utils.convertor(float(temp[-1]), "hartree", "eV")) for i in range(6): line = inputfile.next() values = [] for i in range(5): temp = inputfile.next().split() self.geotargets[i] = float(temp[-3]) values.append(float(temp[-4])) self.geovalues.append(values) if line[1:27] == 'General Accuracy Parameter': # Need to know the accuracy of the integration grid to # calculate the scftarget...note that it changes with time self.accint = float(line.split()[-1]) if line.find('Orbital Energies, per Irrep and Spin') > 0 and not hasattr(self, "mosyms") and self.nosymflag and not self.unrestrictedflag: #Extracting orbital symmetries and energies, homos for nosym case #Should only be for restricted case because there is a better text block for unrestricted and nosym self.mosyms = [[]] self.moenergies = [[]] underline = inputfile.next() header = inputfile.next() underline = inputfile.next() label = inputfile.next() line = inputfile.next() info = line.split() if not info[0] == '1': self.logger.warning("MO info up to #%s is missing" % info[0]) #handle case where MO information up to a certain orbital are missing while int(info[0]) - 1 != len(self.moenergies[0]): self.moenergies[0].append(99999) self.mosyms[0].append('A') homoA = None while len(line) > 10: info = line.split() self.mosyms[0].append('A') self.moenergies[0].append(utils.convertor(float(info[2]), 'hartree', 'eV')) if info[1] == '0.000' and not hasattr(self, 'homos'): self.homos = [len(self.moenergies[0]) - 2] line = inputfile.next() self.moenergies = [numpy.array(self.moenergies[0], "d")] self.homos = numpy.array(self.homos, "i") if line[1:29] == 'Orbital Energies, both Spins' and not hasattr(self, "mosyms") and self.nosymflag and self.unrestrictedflag: #Extracting orbital symmetries and energies, homos for nosym case #should only be here if unrestricted and nosym self.mosyms = [[], []] moenergies = [[], []] underline = inputfile.next() blank = inputfile.next() header = inputfile.next() underline = inputfile.next() line = inputfile.next() homoa = 0 homob = None while len(line) > 5: info = line.split() if info[2] == 'A': self.mosyms[0].append('A') moenergies[0].append(utils.convertor(float(info[4]), 'hartree', 'eV')) if info[3] != '0.00': homoa = len(moenergies[0]) - 1 elif info[2] == 'B': self.mosyms[1].append('A') moenergies[1].append(utils.convertor(float(info[4]), 'hartree', 'eV')) if info[3] != '0.00': homob = len(moenergies[1]) - 1 else: print "Error reading line: %s" % line line = inputfile.next() self.moenergies = [numpy.array(x, "d") for x in moenergies] self.homos = numpy.array([homoa, homob], "i") if line[1:29] == 'Orbital Energies, all Irreps' and not hasattr(self, "mosyms"): #Extracting orbital symmetries and energies, homos self.mosyms = [[]] self.symlist = {} self.moenergies = [[]] underline = inputfile.next() blank = inputfile.next() header = inputfile.next() underline2 = inputfile.next() line = inputfile.next() homoa = None homob = None #multiple = {'E':2, 'T':3, 'P':3, 'D':5} # The above is set if there are no special irreps names = [irrep[0].split(':')[0] for irrep in self.irreps] counts = [len(irrep) for irrep in self.irreps] multiple = dict(zip(names, counts)) irrepspecies = {} for n in range(len(names)): indices = range(counts[n]) subspecies = self.irreps[n] irrepspecies[names[n]] = dict(zip(indices, subspecies)) while line.strip(): info = line.split() if len(info) == 5: #this is restricted #count = multiple.get(info[0][0],1) count = multiple.get(info[0], 1) for repeat in range(count): # i.e. add E's twice, T's thrice self.mosyms[0].append(self.normalisesym(info[0])) self.moenergies[0].append(utils.convertor(float(info[3]), 'hartree', 'eV')) sym = info[0] if count > 1: # add additional sym label sym = self.normalisedegenerates(info[0], repeat, ndict=irrepspecies) try: self.symlist[sym][0].append(len(self.moenergies[0])-1) except KeyError: self.symlist[sym] = [[]] self.symlist[sym][0].append(len(self.moenergies[0])-1) if info[2] == '0.00' and not hasattr(self, 'homos'): self.homos = [len(self.moenergies[0]) - (count + 1)] #count, because need to handle degenerate cases line = inputfile.next() elif len(info) == 6: #this is unrestricted if len(self.moenergies) < 2: #if we don't have space, create it self.moenergies.append([]) self.mosyms.append([]) # count = multiple.get(info[0][0], 1) count = multiple.get(info[0], 1) if info[2] == 'A': for repeat in range(count): # i.e. add E's twice, T's thrice self.mosyms[0].append(self.normalisesym(info[0])) self.moenergies[0].append(utils.convertor(float(info[4]), 'hartree', 'eV')) sym = info[0] if count > 1: #add additional sym label sym = self.normalisedegenerates(info[0], repeat) try: self.symlist[sym][0].append(len(self.moenergies[0])-1) except KeyError: self.symlist[sym] = [[], []] self.symlist[sym][0].append(len(self.moenergies[0])-1) if info[3] == '0.00' and homoa == None: homoa = len(self.moenergies[0]) - (count + 1) #count because degenerate cases need to be handled if info[2] == 'B': for repeat in range(count): # i.e. add E's twice, T's thrice self.mosyms[1].append(self.normalisesym(info[0])) self.moenergies[1].append(utils.convertor(float(info[4]), 'hartree', 'eV')) sym = info[0] if count > 1: #add additional sym label sym = self.normalisedegenerates(info[0], repeat) try: self.symlist[sym][1].append(len(self.moenergies[1])-1) except KeyError: self.symlist[sym] = [[], []] self.symlist[sym][1].append(len(self.moenergies[1])-1) if info[3] == '0.00' and homob == None: homob = len(self.moenergies[1]) - (count + 1) line = inputfile.next() else: #different number of lines print "Error", info if len(info) == 6: #still unrestricted, despite being out of loop self.homos = [homoa, homob] self.moenergies = [numpy.array(x, "d") for x in self.moenergies] self.homos = numpy.array(self.homos, "i") if line[1:28] == "Vibrations and Normal Modes": # Section on extracting vibdisps # Also contains vibfreqs, but these are extracted in the # following section (see below) self.vibdisps = [] equals = inputfile.next() blank = inputfile.next() header = inputfile.next() header = inputfile.next() blank = inputfile.next() blank = inputfile.next() freqs = inputfile.next() while freqs.strip()!="": minus = inputfile.next() p = [ [], [], [] ] for i in range(len(self.atomnos)): broken = map(float, inputfile.next().split()[1:]) for j in range(0, len(broken), 3): p[j/3].append(broken[j:j+3]) self.vibdisps.extend(p[:(len(broken)/3)]) blank = inputfile.next() blank = inputfile.next() freqs = inputfile.next() self.vibdisps = numpy.array(self.vibdisps, "d") if line[1:24] == "List of All Frequencies": # Start of the IR/Raman frequency section self.updateprogress(inputfile, "Frequency information", self.fupdate) # self.vibsyms = [] # Need to look into this a bit more self.vibirs = [] self.vibfreqs = [] for i in range(8): line = inputfile.next() line = inputfile.next().strip() while line: temp = line.split() self.vibfreqs.append(float(temp[0])) self.vibirs.append(float(temp[2])) # or is it temp[1]? line = inputfile.next().strip() self.vibfreqs = numpy.array(self.vibfreqs, "d") self.vibirs = numpy.array(self.vibirs, "d") if hasattr(self, "vibramans"): self.vibramans = numpy.array(self.vibramans, "d") #******************************************************************************************************************8 #delete this after new implementation using smat, eigvec print,eprint? if line[1:49] == "Total nr. of (C)SFOs (summation over all irreps)": # Extract the number of basis sets self.nbasis = int(line.split(":")[1].split()[0]) # now that we're here, let's extract aonames self.fonames = [] self.start_indeces = {} blank = inputfile.next() note = inputfile.next() symoffset = 0 blank = inputfile.next() blank = inputfile.next() if len(blank) > 2: #fix for ADF2006.01 as it has another note blank = inputfile.next() blank = inputfile.next() blank = inputfile.next() self.nosymreps = [] while len(self.fonames) < self.nbasis: symline = inputfile.next() sym = symline.split()[1] line = inputfile.next() num = int(line.split(':')[1].split()[0]) self.nosymreps.append(num) #read until line "--------..." is found while line.find('-----') < 0: line = inputfile.next() line = inputfile.next() # the start of the first SFO while len(self.fonames) < symoffset + num: info = line.split() #index0 index1 occ2 energy3/4 fragname5 coeff6 orbnum7 orbname8 fragname9 if not sym in self.start_indeces.keys(): #have we already set the start index for this symmetry? self.start_indeces[sym] = int(info[1]) orbname = info[8] orbital = info[7] + orbname.replace(":", "") fragname = info[5] frag = fragname + info[9] coeff = float(info[6]) line = inputfile.next() while line.strip() and not line[:7].strip(): # while it's the same SFO # i.e. while not completely blank, but blank at the start info = line[43:].split() if len(info)>0: # len(info)==0 for the second line of dvb_ir.adfout frag += "+" + fragname + info[-1] coeff = float(info[-4]) if coeff < 0: orbital += '-' + info[-3] + info[-2].replace(":", "") else: orbital += '+' + info[-3] + info[-2].replace(":", "") line = inputfile.next() # At this point, we are either at the start of the next SFO or at # a blank line...the end self.fonames.append("%s_%s" % (frag, orbital)) symoffset += num # blankline blankline inputfile.next(); inputfile.next() if line[1:32] == "S F O P O P U L A T I O N S ,": #Extract overlap matrix # self.fooverlaps = numpy.zeros((self.nbasis, self.nbasis), "d") symoffset = 0 for nosymrep in self.nosymreps: line = inputfile.next() while line.find('===') < 10: #look for the symmetry labels line = inputfile.next() #blank blank text blank col row blank = inputfile.next() blank = inputfile.next() text = inputfile.next() if text[13:20] != "Overlap": # verify this has overlap info break col = inputfile.next() row = inputfile.next() if not hasattr(self,"fooverlaps"): # make sure there is a matrix to store this self.fooverlaps = numpy.zeros((self.nbasis, self.nbasis), "d") base = 0 while base < nosymrep: #have we read all the columns? for i in range(nosymrep - base): self.updateprogress(inputfile, "Overlap", self.fupdate) line = inputfile.next() parts = line.split()[1:] for j in range(len(parts)): k = float(parts[j]) self.fooverlaps[base + symoffset + j, base + symoffset +i] = k self.fooverlaps[base + symoffset + i, base + symoffset + j] = k #blank, blank, column for i in range(3): inputfile.next() base += 4 symoffset += nosymrep base = 0 # The commented code below makes the atombasis attribute based on the BAS function in ADF, # but this is probably not so useful, since SFOs are used to build MOs in ADF. # if line[1:54] == "BAS: List of all Elementary Cartesian Basis Functions": # # self.atombasis = [] # # # There will be some text, followed by a line: # # (power of) X Y Z R Alpha on Atom # while not line[1:11] == "(power of)": # line = inputfile.next() # dashes = inputfile.next() # blank = inputfile.next() # line = inputfile.next() # # There will be two blank lines when there are no more atom types. # while line.strip() != "": # atoms = [int(i)-1 for i in line.split()[1:]] # for n in range(len(atoms)): # self.atombasis.append([]) # dashes = inputfile.next() # line = inputfile.next() # while line.strip() != "": # indices = [int(i)-1 for i in line.split()[5:]] # for i in range(len(indices)): # self.atombasis[atoms[i]].append(indices[i]) # line = inputfile.next() # line = inputfile.next() if line[48:67] == "SFO MO coefficients": self.mocoeffs = [numpy.zeros((self.nbasis, self.nbasis), "d")] spin = 0 symoffset = 0 lastrow = 0 # Section ends with "1" at beggining of a line. while line[0] != "1": line = inputfile.next() # If spin is specified, then there will be two coefficient matrices. if line.strip() == "***** SPIN 1 *****": self.mocoeffs = [numpy.zeros((self.nbasis, self.nbasis), "d"), numpy.zeros((self.nbasis, self.nbasis), "d")] # Bump up the spin. if line.strip() == "***** SPIN 2 *****": spin = 1 symoffset = 0 lastrow = 0 # Next symmetry. if line.strip()[:4] == "=== ": sym = line.split()[1] if self.nosymflag: aolist = range(self.nbasis) else: aolist = self.symlist[sym][spin] # Add to the symmetry offset of AO ordering. symoffset += lastrow # Blocks with coefficient always start with "MOs :". if line[1:6] == "MOs :": # Next line has the MO index contributed to. monumbers = [int(n) for n in line[6:].split()] occup = inputfile.next() label = inputfile.next() line = inputfile.next() # The table can end with a blank line or "1". row = 0 while not line.strip() in ["", "1"]: info = line.split() if int(info[0]) < self.start_indeces[sym]: #check to make sure we aren't parsing CFs line = inputfile.next() continue self.updateprogress(inputfile, "Coefficients", self.fupdate) row += 1 coeffs = [float(x) for x in info[1:]] moindices = [aolist[n-1] for n in monumbers] # The AO index is 1 less than the row. aoindex = symoffset + row - 1 for i in range(len(monumbers)): self.mocoeffs[spin][moindices[i], aoindex] = coeffs[i] line = inputfile.next() lastrow = row if line[4:53] == "Final excitation energies from Davidson algorithm": # move forward in file past some various algorthm info # * Final excitation energies from Davidson algorithm * # * * # ************************************************************************** # Number of loops in Davidson routine = 20 # Number of matrix-vector multiplications = 24 # Type of excitations = SINGLET-SINGLET for i in range(8): inputfile.next() symm = self.normalisesym(inputfile.next().split()[1]) # move forward in file past some more txt and header info # Excitation energies E in a.u. and eV, dE wrt prev. cycle, # oscillator strengths f in a.u. # no. E/a.u. E/eV f dE/a.u. # ----------------------------------------------------- for i in range(6): inputfile.next() # now start parsing etenergies and etoscs etenergies = [] etoscs = [] etsyms = [] line = inputfile.next() while len(line) > 2: info = line.split() etenergies.append(utils.convertor(float(info[2]), "eV", "cm-1")) etoscs.append(float(info[3])) etsyms.append(symm) line = inputfile.next() # move past next section while line[1:53] != "Major MO -> MO transitions for the above excitations": line = inputfile.next() # move past headers # Excitation Occupied to virtual Contribution # Nr. orbitals weight contribibutions to # (sum=1) transition dipole moment # x y z for i in range(6): inputfile.next() # before we start handeling transitions, we need # to create mosyms with indices # only restricted calcs are possible in ADF counts = {} syms = [] for mosym in self.mosyms[0]: if counts.keys().count(mosym) == 0: counts[mosym] = 1 else: counts[mosym] += 1 syms.append(str(counts[mosym]) + mosym) import re etsecs = [] printed_warning = False for i in range(len(etenergies)): etsec = [] line = inputfile.next() info = line.split() while len(info) > 0: match = re.search('[^0-9]', info[1]) index1 = int(info[1][:match.start(0)]) text = info[1][match.start(0):] symtext = text[0].upper() + text[1:] sym1 = str(index1) + self.normalisesym(symtext) match = re.search('[^0-9]', info[3]) index2 = int(info[3][:match.start(0)]) text = info[3][match.start(0):] symtext = text[0].upper() + text[1:] sym2 = str(index2) + self.normalisesym(symtext) try: index1 = syms.index(sym1) except ValueError: if not printed_warning: self.logger.warning("Etsecs are not accurate!") printed_warning = True try: index2 = syms.index(sym2) except ValueError: if not printed_warning: self.logger.warning("Etsecs are not accurate!") printed_warning = True etsec.append([(index1, 0), (index2, 0), float(info[4])]) line = inputfile.next() info = line.split() etsecs.append(etsec) if not hasattr(self, "etenergies"): self.etenergies = etenergies else: self.etenergies += etenergies if not hasattr(self, "etoscs"): self.etoscs = etoscs else: self.etoscs += etoscs if not hasattr(self, "etsyms"): self.etsyms = etsyms else: self.etsyms += etsyms if not hasattr(self, "etsecs"): self.etsecs = etsecs else: self.etsecs += etsecs if "M U L L I K E N P O P U L A T I O N S" in line: if not hasattr(self, "atomcharges"): self.atomcharges = {} while line[1:5] != "Atom": line = inputfile.next() dashes = inputfile.next() mulliken = [] line = inputfile.next() while line.strip(): mulliken.append(float(line.split()[2])) line = inputfile.next() self.atomcharges["mulliken"] = mulliken if __name__ == "__main__": import doctest, adfparser doctest.testmod(adfparser, verbose=False) cclib-1.1/src/cclib/parser/gamessparser.py0000664000175000017500000015021512106006155020552 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1030 $" import re import numpy import logfileparser import utils class GAMESS(logfileparser.Logfile): """A GAMESS log file.""" SCFRMS, SCFMAX, SCFENERGY = range(3) # Used to index self.scftargets[] def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(GAMESS, self).__init__(logname="GAMESS", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "GAMESS log file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'GAMESS("%s")' % (self.filename) def normalisesym(self, label): """Normalise the symmetries used by GAMESS. To normalise, two rules need to be applied: (1) Occurences of U/G in the 2/3 position of the label must be lower-cased (2) Two single quotation marks must be replaced by a double >>> t = GAMESS("dummyfile").normalisesym >>> labels = ['A', 'A1', 'A1G', "A'", "A''", "AG"] >>> answers = map(t, labels) >>> print answers ['A', 'A1', 'A1g', "A'", 'A"', 'Ag'] """ if label[1:] == "''": end = '"' else: end = label[1:].replace("U", "u").replace("G", "g") return label[0] + end def before_parsing(self): self.firststdorient = True # Used to decide whether to wipe the atomcoords clean self.geooptfinished = False # Used to avoid extracting the final geometry twice self.cihamtyp = "none" # Type of CI Hamiltonian: saps or dets. self.scftype = "none" # Type of SCF calculation: BLYP, RHF, ROHF, etc. def extract(self, inputfile, line): """Extract information from the file object inputfile.""" if line [1:12] == "INPUT CARD>": return # We are looking for this line: # PARAMETERS CONTROLLING GEOMETRY SEARCH ARE # ... # OPTTOL = 1.000E-04 RMIN = 1.500E-03 if line[10:18] == "OPTTOL =": if not hasattr(self, "geotargets"): opttol = float(line.split()[2]) self.geotargets = numpy.array([opttol, 3. / opttol], "d") if line.find("FINAL") == 1: if not hasattr(self, "scfenergies"): self.scfenergies = [] # Has to deal with such lines as: # FINAL R-B3LYP ENERGY IS -382.0507446475 AFTER 10 ITERATIONS # FINAL ENERGY IS -379.7594673378 AFTER 9 ITERATIONS # ...so take the number after the "IS" temp = line.split() self.scfenergies.append(utils.convertor(float(temp[temp.index("IS") + 1]), "hartree", "eV")) # Total energies after Moller-Plesset corrections if (line.find("RESULTS OF MOLLER-PLESSET") >= 0 or line[6:37] == "SCHWARZ INEQUALITY TEST SKIPPED"): # Output looks something like this: # RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE # E(0)= -285.7568061536 # E(1)= 0.0 # E(2)= -0.9679419329 # E(MP2)= -286.7247480864 # where E(MP2) = E(0) + E(2) # # with GAMESS-US 12 Jan 2009 (R3) the preceding text is different: ## DIRECT 4-INDEX TRANSFORMATION ## SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS ## E(SCF)= -76.0088477471 ## E(2)= -0.1403745370 ## E(MP2)= -76.1492222841 if not hasattr(self, "mpenergies"): self.mpenergies = [] # Each iteration has a new print-out self.mpenergies.append([]) # GAMESS-US presently supports only second order corrections (MP2) # PC GAMESS also has higher levels (3rd and 4th), with different output # Only the highest level MP4 energy is gathered (SDQ or SDTQ) while re.search("DONE WITH MP(\d) ENERGY", line) is None: line = inputfile.next() if len(line.split()) > 0: # Only up to MP2 correction if line.split()[0] == "E(MP2)=": mp2energy = float(line.split()[1]) self.mpenergies[-1].append(utils.convertor(mp2energy, "hartree", "eV")) # MP2 before higher order calculations if line.split()[0] == "E(MP2)": mp2energy = float(line.split()[2]) self.mpenergies[-1].append(utils.convertor(mp2energy, "hartree", "eV")) if line.split()[0] == "E(MP3)": mp3energy = float(line.split()[2]) self.mpenergies[-1].append(utils.convertor(mp3energy, "hartree", "eV")) if line.split()[0] in ["E(MP4-SDQ)", "E(MP4-SDTQ)"]: mp4energy = float(line.split()[2]) self.mpenergies[-1].append(utils.convertor(mp4energy, "hartree", "eV")) # Total energies after Coupled Cluster calculations # Only the highest Coupled Cluster level result is gathered if line[12:23] == "CCD ENERGY:": if not hasattr(self, "ccenergies"): self.ccenergies = [] ccenergy = float(line.split()[2]) self.ccenergies.append(utils.convertor(ccenergy, "hartree", "eV")) if line.find("CCSD") >= 0 and line.split()[0:2] == ["CCSD", "ENERGY:"]: if not hasattr(self, "ccenergies"): self.ccenergies = [] ccenergy = float(line.split()[2]) line = inputfile.next() if line[8:23] == "CCSD[T] ENERGY:": ccenergy = float(line.split()[2]) line = inputfile.next() if line[8:23] == "CCSD(T) ENERGY:": ccenergy = float(line.split()[2]) self.ccenergies.append(utils.convertor(ccenergy, "hartree", "eV")) # Also collect MP2 energies, which are always calculated before CC if line [8:23] == "MBPT(2) ENERGY:": if not hasattr(self, "mpenergies"): self.mpenergies = [] self.mpenergies.append([]) mp2energy = float(line.split()[2]) self.mpenergies[-1].append(utils.convertor(mp2energy, "hartree", "eV")) # Extract charge and multiplicity if line[1:19] == "CHARGE OF MOLECULE": self.charge = int(line.split()[-1]) self.mult = int(inputfile.next().split()[-1]) # etenergies (used only for CIS runs now) if "EXCITATION ENERGIES" in line and line.find("DONE WITH") < 0: if not hasattr(self, "etenergies"): self.etenergies = [] header = inputfile.next().rstrip() get_etosc = False if header.endswith("OSC. STR."): # water_cis_dets.out does not have the oscillator strength # in this table...it is extracted from a different section below get_etosc = True self.etoscs = [] dashes = inputfile.next() line = inputfile.next() broken = line.split() while len(broken) > 0: # Take hartree value with more numbers, and convert. # Note that the values listed after this are also less exact! etenergy = float(broken[1]) self.etenergies.append(utils.convertor(etenergy, "hartree", "cm-1")) if get_etosc: etosc = float(broken[-1]) self.etoscs.append(etosc) broken = inputfile.next().split() # Detect the CI hamiltonian type, if applicable. # Should always be detected if CIS is done. if line[8:64] == "RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)": self.cihamtyp = "saps" if line[8:64] == "RESULTS FROM DETERMINANT BASED ATOMIC ORBITAL CI-SINGLES": self.cihamtyp = "dets" # etsecs (used only for CIS runs for now) if line[1:14] == "EXCITED STATE": if not hasattr(self, 'etsecs'): self.etsecs = [] if not hasattr(self, 'etsyms'): self.etsyms = [] statenumber = int(line.split()[2]) spin = int(float(line.split()[7])) if spin == 0: sym = "Singlet" if spin == 1: sym = "Triplet" sym += '-' + line.split()[-1] self.etsyms.append(sym) # skip 5 lines for i in range(5): line = inputfile.next() line = inputfile.next() CIScontribs = [] while line.strip()[0] != "-": MOtype = 0 # alpha/beta are specified for hamtyp=dets if self.cihamtyp == "dets": if line.split()[0] == "BETA": MOtype = 1 fromMO = int(line.split()[-3])-1 toMO = int(line.split()[-2])-1 coeff = float(line.split()[-1]) # With the SAPS hamiltonian, the coefficients are multiplied # by sqrt(2) so that they normalize to 1. # With DETS, both alpha and beta excitations are printed. # if self.cihamtyp == "saps": # coeff /= numpy.sqrt(2.0) CIScontribs.append([(fromMO,MOtype), (toMO,MOtype), coeff]) line = inputfile.next() self.etsecs.append(CIScontribs) # etoscs (used only for CIS runs now) if line[1:50] == "TRANSITION FROM THE GROUND STATE TO EXCITED STATE": if not hasattr(self, "etoscs"): self.etoscs = [] statenumber = int(line.split()[-1]) # skip 7 lines for i in range(8): line = inputfile.next() strength = float(line.split()[3]) self.etoscs.append(strength) # TD-DFT for GAMESS-US. # The format for excitations has changed a bit between 2007 and 2012. # Original format parser was written for: # # ------------------- # TRIPLET EXCITATIONS # ------------------- # # STATE # 1 ENERGY = 3.027228 EV # OSCILLATOR STRENGTH = 0.000000 # DRF COEF OCC VIR # --- ---- --- --- # 35 -1.105383 35 -> 36 # 69 -0.389181 34 -> 37 # 103 -0.405078 33 -> 38 # 137 0.252485 32 -> 39 # 168 -0.158406 28 -> 40 # # STATE # 2 ENERGY = 4.227763 EV # ... # # Here is the corresponding 2012 version: # # ------------------- # TRIPLET EXCITATIONS # ------------------- # # STATE # 1 ENERGY = 3.027297 EV # OSCILLATOR STRENGTH = 0.000000 # LAMBDA DIAGNOSTIC = 0.925 (RYDBERG/CHARGE TRANSFER CHARACTER) # SYMMETRY OF STATE = A # EXCITATION DE-EXCITATION # OCC VIR AMPLITUDE AMPLITUDE # I A X(I->A) Y(A->I) # --- --- -------- -------- # 35 36 -0.929190 -0.176167 # 34 37 -0.279823 -0.109414 # ... # # We discern these two by the presence of the arrow in the old version. # # The "LET EXCITATIONS" pattern used below catches both # singlet and triplet excitations output. if line[14:29] == "LET EXCITATIONS": self.etenergies = [] self.etoscs = [] self.etsecs = [] etsyms = [] minuses = inputfile.next() blanks = inputfile.next() # Loop while states are still being printed. line = inputfile.next() while line[1:6] == "STATE": if self.progress: self.updateprogress(inputfile, "Excited States") etenergy = utils.convertor(float(line.split()[-2]), "eV", "cm-1") etoscs = float(inputfile.next().split()[-1]) self.etenergies.append(etenergy) self.etoscs.append(etoscs) # Symmetry is not always present, especially in old versions. # Newer versions, on the other hand, can also provide a line # with lambda diagnostic and some extra headers. line = inputfile.next() if "LAMBDA DIAGNOSTIC" in line: line = inputfile.next() if "SYMMETRY" in line: etsyms.append(line.split()[-1]) line = inputfile.next() if "EXCITATION" in line and "DE-EXCITATION" in line: line = inputfile.next() if line.count("AMPLITUDE") == 2: line = inputfile.next() minuses = inputfile.next() CIScontribs = [] line = inputfile.next() while line.strip(): cols = line.split() if "->" in line: i_occ_vir = [2, 4] i_coeff = 1 else: i_occ_vir = [0, 1] i_coeff = 2 fromMO, toMO = [int(cols[i]) - 1 for i in i_occ_vir] coeff = float(cols[i_coeff]) CIScontribs.append([(fromMO, 0), (toMO, 0), coeff]) line = inputfile.next() self.etsecs.append(CIScontribs) line = inputfile.next() # The symmetries are not always present. if etsyms: self.etsyms = etsyms # Maximum and RMS gradients. if "MAXIMUM GRADIENT" in line or "RMS GRADIENT" in line: parts = line.split() # Avoid parsing the following... ## YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES ## WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE ## COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT ## ALWAYS THE LAST POINT COMPUTED! if parts[0] not in ["MAXIMUM", "RMS", "(1)"]: return if not hasattr(self, "geovalues"): self.geovalues = [] # Newer versions (around 2006) have both maximum and RMS on one line: # MAXIMUM GRADIENT = 0.0531540 RMS GRADIENT = 0.0189223 if len(parts) == 8: maximum = float(parts[3]) rms = float(parts[7]) # In older versions of GAMESS, this spanned two lines, like this: # MAXIMUM GRADIENT = 0.057578167 # RMS GRADIENT = 0.027589766 if len(parts) == 4: maximum = float(parts[3]) line = inputfile.next() parts = line.split() rms = float(parts[3]) # FMO also prints two final one- and two-body gradients (see exam37): # (1) MAXIMUM GRADIENT = 0.0531540 RMS GRADIENT = 0.0189223 if len(parts) == 9: maximum = float(parts[4]) rms = float(parts[8]) self.geovalues.append([maximum, rms]) if line[11:50] == "ATOMIC COORDINATES": # This is the input orientation, which is the only data available for # SP calcs, but which should be overwritten by the standard orientation # values, which is the only information available for all geoopt cycles. if not hasattr(self, "atomcoords"): self.atomcoords = [] self.atomnos = [] line = inputfile.next() atomcoords = [] atomnos = [] line = inputfile.next() while line.strip(): temp = line.strip().split() atomcoords.append([utils.convertor(float(x), "bohr", "Angstrom") for x in temp[2:5]]) atomnos.append(int(round(float(temp[1])))) # Don't use the atom name as this is arbitary line = inputfile.next() self.atomnos = numpy.array(atomnos, "i") self.atomcoords.append(atomcoords) if line[12:40] == "EQUILIBRIUM GEOMETRY LOCATED": # Prevent extraction of the final geometry twice self.geooptfinished = True if line[1:29] == "COORDINATES OF ALL ATOMS ARE" and not self.geooptfinished: # This is the standard orientation, which is the only coordinate # information available for all geometry optimisation cycles. # The input orientation will be overwritten if this is a geometry optimisation # We assume that a previous Input Orientation has been found and # used to extract the atomnos if self.progress: self.updateprogress(inputfile, "Coordinates") if self.firststdorient: self.firststdorient = False # Wipes out the single input coordinate at the start of the file self.atomcoords = [] line = inputfile.next() hyphens = inputfile.next() atomcoords = [] line = inputfile.next() for i in range(self.natom): temp = line.strip().split() atomcoords.append(map(float, temp[2:5])) line = inputfile.next() self.atomcoords.append(atomcoords) # Section with SCF information. # # The space at the start of the search string is to differentiate from MCSCF. # Everything before the search string is stored as the type of SCF. # SCF types may include: BLYP, RHF, ROHF, UHF, etc. # # For example, in exam17 the section looks like this (note that this is GVB): # ------------------------ # ROHF-GVB SCF CALCULATION # ------------------------ # GVB STEP WILL USE 119875 WORDS OF MEMORY. # # MAXIT= 30 NPUNCH= 2 SQCDF TOL=1.0000E-05 # NUCLEAR ENERGY= 6.1597411978 # EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F # # ITER EX TOTAL ENERGY E CHANGE SQCDF DIIS ERROR # 0 0 -38.298939963 -38.298939963 0.131784454 0.000000000 # 1 1 -38.332044339 -0.033104376 0.026019716 0.000000000 # ... and will be terminated by a blank line. if line.rstrip()[-16:] == " SCF CALCULATION": # Remember the type of SCF. self.scftype = line.strip()[:-16] dashes = inputfile.next() while line [:5] != " ITER": if self.progress: self.updateprogress(inputfile, "Attributes") # GVB uses SQCDF for checking convergence (for example in exam17). if "GVB" in self.scftype and "SQCDF TOL=" in line: scftarget = float(line.split("=")[-1]) # Normally however the density is used as the convergence criterium. # Deal with various versions: # (GAMESS VERSION = 12 DEC 2003) # DENSITY MATRIX CONV= 2.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 # (GAMESS VERSION = 22 FEB 2006) # DENSITY MATRIX CONV= 1.00E-05 # (PC GAMESS version 6.2, Not DFT?) # DENSITY CONV= 1.00E-05 elif "DENSITY CONV" in line or "DENSITY MATRIX CONV" in line: scftarget = float(line.split()[-1]) line = inputfile.next() if not hasattr(self, "scftargets"): self.scftargets = [] self.scftargets.append([scftarget]) if not hasattr(self,"scfvalues"): self.scfvalues = [] line = inputfile.next() # Normally the iteration print in 6 columns. # For ROHF, however, it is 5 columns, thus this extra parameter. if "ROHF" in self.scftype: valcol = 4 else: valcol = 5 # SCF iterations are terminated by a blank line. # The first four characters usually contains the step number. # However, lines can also contain messages, including: # * * * INITIATING DIIS PROCEDURE * * * # CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON # DFT CODE IS SWITCHING BACK TO THE FINER GRID values = [] while line.strip(): try: temp = int(line[0:4]) except ValueError: pass else: values.append([float(line.split()[valcol])]) line = inputfile.next() self.scfvalues.append(values) # Extract normal coordinate analysis, including vibrational frequencies (vibfreq), # IT intensities (vibirs) and displacements (vibdisps). # # This section typically looks like the following in GAMESS-US: # # MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. # # FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, # REDUCED MASSES IN AMU. # # 1 2 3 4 5 # FREQUENCY: 52.49 41.45 17.61 9.23 10.61 # REDUCED MASS: 3.92418 3.77048 5.43419 6.44636 5.50693 # IR INTENSITY: 0.00013 0.00001 0.00004 0.00000 0.00003 # # ...or in the case of a numerical Hessian job... # # MODES 1 TO 5 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. # # FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, # REDUCED MASSES IN AMU. # # 1 2 3 4 5 # FREQUENCY: 0.05 0.03 0.03 30.89 30.94 # REDUCED MASS: 8.50125 8.50137 8.50136 1.06709 1.06709 # # ...whereas PC-GAMESS has... # # MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. # # FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 # # 1 2 3 4 5 # FREQUENCY: 5.89 1.46 0.01 0.01 0.01 # IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 # # If Raman is present we have (for PC-GAMESS)... # # MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. # # FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 # RAMAN INTENSITIES IN ANGSTROM**4/AMU, DEPOLARIZATIONS ARE DIMENSIONLESS # # 1 2 3 4 5 # FREQUENCY: 5.89 1.46 0.04 0.03 0.01 # IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 # RAMAN INTENSITY: 12.675 1.828 0.000 0.000 0.000 # DEPOLARIZATION: 0.750 0.750 0.124 0.009 0.750 # # If GAMESS-US or PC-GAMESS has not reached the stationary point we have # and additional warning, repeated twice, like so (see n_water.log for an example): # # ******************************************************* # * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * # * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * # ******************************************************* # # There can also be additional warnings about the selection of modes, for example: # # * * * WARNING, MODE 6 HAS BEEN CHOSEN AS A VIBRATION # WHILE MODE12 IS ASSUMED TO BE A TRANSLATION/ROTATION. # PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! # if "NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION" in line: self.vibfreqs = [] self.vibirs = [] self.vibdisps = [] # Need to get to the modes line, which is often preceeded by # a list of atomic weights and some possible warnings. # Pass the warnings to the logger if they are there. while not "MODES" in line: if self.progress: self.updateprogress(inputfile, "Frequency Information") line = inputfile.next() if "THIS IS NOT A STATIONARY POINT" in line: msg = "\n This is not a stationary point on the molecular PES" msg += "\n The vibrational analysis is not valid!!!" self.logger.warning(msg) if "* * * WARNING, MODE" in line: line1 = line.strip() line2 = inputfile.next().strip() line3 = inputfile.next().strip() self.logger.warning("\n " + "\n ".join((line1,line2,line3))) # In at least one case (regression zolm_dft3a.log) for older version of GAMESS-US, # the header concerning the range of nodes is formatted wrong and can look like so: # MODES 9 TO14 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. # ... although it's unclear whether this happens for all two-digit values. startrot = int(line.split()[1]) if len(line.split()[2]) == 2: endrot = int(line.split()[3]) else: endrot = int(line.split()[2][2:]) blank = inputfile.next() line = inputfile.next() # This is to skip the output associated with symmetry analysis, fixes bug #3476063. if "ANALYZING SYMMETRY OF NORMAL MODES" in line: blank = inputfile.next() line = inputfile.next() while line != blank: line = inputfile.next() # Skip over FREQUENCIES, etc., and get past the possibly second warning. line = inputfile.next() while line != blank: line = inputfile.next() line = inputfile.next() if "*****" in line: while line != blank: line = inputfile.next() line = inputfile.next() while not "SAYVETZ" in line: if self.progress: self.updateprogress(inputfile, "Frequency Information") # Note: there may be imaginary frequencies like this (which we make negative): # FREQUENCY: 825.18 I 111.53 12.62 10.70 0.89 # # A note for debuggers: some of these frequencies will be removed later, # assumed to be translations or rotations (see startrot/endrot above). for col in inputfile.next().split()[1:]: if col == "I": self.vibfreqs[-1] *= -1 else: self.vibfreqs.append(float(col)) line = inputfile.next() # Skip the symmetry (appears in newer versions), fixes bug #3476063. if line.find("SYMMETRY") >= 0: line = inputfile.next() # Skip the reduced mass (not always present). if line.find("REDUCED") >= 0: line = inputfile.next() # Not present in numerical Hessian calculations. if line.find("IR INTENSITY") >= 0: irIntensity = map(float, line.strip().split()[2:]) self.vibirs.extend([utils.convertor(x, "Debye^2/amu-Angstrom^2", "km/mol") for x in irIntensity]) line = inputfile.next() # Read in Raman vibrational intensities if present. if line.find("RAMAN") >= 0: if not hasattr(self,"vibramans"): self.vibramans = [] ramanIntensity = line.strip().split() self.vibramans.extend(map(float, ramanIntensity[2:])) depolar = inputfile.next() line = inputfile.next() # This line seems always to be blank. assert line == blank # Extract the Cartesian displacement vectors. p = [ [], [], [], [], [] ] for j in range(self.natom): q = [ [], [], [], [], [] ] for coord in ['x', 'y', 'z']: cols = map(float, inputfile.next()[21:].split()) for i, val in enumerate(cols): q[i].append(val) for k in range(len(cols)): p[k].append(q[k]) self.vibdisps.extend(p[:len(cols)]) # Skip the Sayvetz stuff at the end. for j in range(10): line = inputfile.next() blank = inputfile.next() line = inputfile.next() # Exclude rotations and translations. self.vibfreqs = numpy.array(self.vibfreqs[:startrot-1]+self.vibfreqs[endrot:], "d") self.vibirs = numpy.array(self.vibirs[:startrot-1]+self.vibirs[endrot:], "d") self.vibdisps = numpy.array(self.vibdisps[:startrot-1]+self.vibdisps[endrot:], "d") if hasattr(self, "vibramans"): self.vibramans = numpy.array(self.vibramans[:startrot-1]+self.vibramans[endrot:], "d") if line[5:21] == "ATOMIC BASIS SET": self.gbasis = [] line = inputfile.next() while line.find("SHELL")<0: line = inputfile.next() blank = inputfile.next() atomname = inputfile.next() # shellcounter stores the shell no of the last shell # in the previous set of primitives shellcounter = 1 while line.find("TOTAL NUMBER")<0: blank = inputfile.next() line = inputfile.next() shellno = int(line.split()[0]) shellgap = shellno - shellcounter gbasis = [] # Stores basis sets on one atom shellsize = 0 while len(line.split())!=1 and line.find("TOTAL NUMBER")<0: shellsize += 1 coeff = {} # coefficients and symmetries for a block of rows while line.strip(): temp = line.strip().split() sym = temp[1] assert sym in ['S', 'P', 'D', 'F', 'G', 'L'] if sym == "L": # L refers to SP if len(temp)==6: # GAMESS US coeff.setdefault("S", []).append( (float(temp[3]), float(temp[4])) ) coeff.setdefault("P", []).append( (float(temp[3]), float(temp[5])) ) else: # PC GAMESS assert temp[6][-1] == temp[9][-1] == ')' coeff.setdefault("S", []).append( (float(temp[3]), float(temp[6][:-1])) ) coeff.setdefault("P", []).append( (float(temp[3]), float(temp[9][:-1])) ) else: if len(temp)==5: # GAMESS US coeff.setdefault(sym, []).append( (float(temp[3]), float(temp[4])) ) else: # PC GAMESS assert temp[6][-1] == ')' coeff.setdefault(sym, []).append( (float(temp[3]), float(temp[6][:-1])) ) line = inputfile.next() # either a blank or a continuation of the block if sym == "L": gbasis.append( ('S', coeff['S'])) gbasis.append( ('P', coeff['P'])) else: gbasis.append( (sym, coeff[sym])) line = inputfile.next() # either the start of the next block or the start of a new atom or # the end of the basis function section numtoadd = 1 + (shellgap / shellsize) shellcounter = shellno + shellsize for x in range(numtoadd): self.gbasis.append(gbasis) if line.find("EIGENVECTORS") == 10 or line.find("MOLECULAR OBRITALS") == 10: # The details returned come from the *final* report of evalues and # the last list of symmetries in the log file. # Should be followed by lines like this: # ------------ # EIGENVECTORS # ------------ # # 1 2 3 4 5 # -10.0162 -10.0161 -10.0039 -10.0039 -10.0029 # BU AG BU AG AG # 1 C 1 S 0.699293 0.699290 -0.027566 0.027799 0.002412 # 2 C 1 S 0.031569 0.031361 0.004097 -0.004054 -0.000605 # 3 C 1 X 0.000908 0.000632 -0.004163 0.004132 0.000619 # 4 C 1 Y -0.000019 0.000033 0.000668 -0.000651 0.005256 # 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 # 6 C 2 S -0.699293 0.699290 0.027566 0.027799 0.002412 # 7 C 2 S -0.031569 0.031361 -0.004097 -0.004054 -0.000605 # 8 C 2 X 0.000908 -0.000632 -0.004163 -0.004132 -0.000619 # 9 C 2 Y -0.000019 -0.000033 0.000668 0.000651 -0.005256 # 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 # 11 C 3 S -0.018967 -0.019439 0.011799 -0.014884 -0.452328 # 12 C 3 S -0.007748 -0.006932 0.000680 -0.000695 -0.024917 # 13 C 3 X 0.002628 0.002997 0.000018 0.000061 -0.003608 # and so forth... with blanks lines between blocks of 5 orbitals each. # Warning! There are subtle differences between GAMESS-US and PC-GAMES # in the formatting of the first four columns. # # Watch out for F orbitals... # PC GAMESS # 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 # 20 C XXX 0.000000 0.000000 0.000000 0.000000 0.002249 # 21 C YYY 0.000000 0.000000 -0.025555 0.000000 0.000000 # 22 C ZZZ 0.000000 0.000000 0.000000 0.002249 0.000000 # 23 C XXY 0.000000 0.000000 0.001343 0.000000 0.000000 # GAMESS US # 55 C 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 # 56 C 1XXXX -0.000014 -0.000067 0.000000 0.000000 0.000000 # # This is fine for GeoOpt and SP, but may be weird for TD and Freq. # This is the stuff that we can read from these blocks. self.moenergies = [[]] self.mosyms = [[]] if not hasattr(self, "nmo"): self.nmo = self.nbasis self.mocoeffs = [numpy.zeros((self.nmo, self.nbasis), "d")] readatombasis = False if not hasattr(self, "atombasis"): self.atombasis = [] self.aonames = [] for i in range(self.natom): self.atombasis.append([]) self.aonames = [] readatombasis = True dashes = inputfile.next() for base in range(0, self.nmo, 5): if self.progress: self.updateprogress(inputfile, "Coefficients") line = inputfile.next() # Make sure that this section does not end prematurely - checked by regression test 2CO.ccsd.aug-cc-pVDZ.out. if line.strip() != "": break; numbers = inputfile.next() # Eigenvector numbers. # Sometimes there are some blank lines here. while not line.strip(): line = inputfile.next() # Eigenvalues for these orbitals (in hartrees). try: self.moenergies[0].extend([utils.convertor(float(x), "hartree", "eV") for x in line.split()]) except: self.logger.warning('MO section found but could not be parsed!') break; # Orbital symmetries. line = inputfile.next() if line.strip(): self.mosyms[0].extend(map(self.normalisesym, line.split())) # Now we have nbasis lines. # Going to use the same method as for normalise_aonames() # to extract basis set information. p = re.compile("(\d+)\s*([A-Z][A-Z]?)\s*(\d+)\s*([A-Z]+)") oldatom = '0' i_atom = 0 # counter to keep track of n_atoms > 99 flag_w = True # flag necessary to keep from adding 100's at wrong time for i in range(self.nbasis): line = inputfile.next() # If line is empty, break (ex. for FMO in exam37). if not line.strip(): break # Fill atombasis and aonames only first time around if readatombasis and base == 0: aonames = [] start = line[:17].strip() m = p.search(start) if m: g = m.groups() g2 = int(g[2]) # atom index in GAMESS file; changes to 0 after 99 # Check if we have moved to a hundred # if so, increment the counter and add it to the parsed value # There will be subsequent 0's as that atoms AO's are parsed # so wait until the next atom is parsed before resetting flag if g2 == 0 and flag_w: i_atom = i_atom + 100 flag_w = False # handle subsequent AO's if g2 != 0: flag_w = True # reset flag g2 = g2 + i_atom aoname = "%s%i_%s" % (g[1].capitalize(), g2, g[3]) oldatom = str(g2) atomno = g2-1 orbno = int(g[0])-1 else: # For F orbitals, as shown above g = [x.strip() for x in line.split()] aoname = "%s%s_%s" % (g[1].capitalize(), oldatom, g[2]) atomno = int(oldatom)-1 orbno = int(g[0])-1 self.atombasis[atomno].append(orbno) self.aonames.append(aoname) coeffs = line[15:] # Strip off the crud at the start. j = 0 while j*11+4 < len(coeffs): self.mocoeffs[0][base+j, i] = float(coeffs[j * 11:(j + 1) * 11]) j += 1 line = inputfile.next() # If it's restricted and no more properties: # ...... END OF RHF/DFT CALCULATION ...... # If there are more properties (DENSITY MATRIX): # -------------- # # If it's unrestricted we have: # # ----- BETA SET ----- # # ------------ # EIGENVECTORS # ------------ # # 1 2 3 4 5 # ... and so forth. line = inputfile.next() if line[2:22] == "----- BETA SET -----": self.mocoeffs.append(numpy.zeros((self.nmo, self.nbasis), "d")) self.moenergies.append([]) self.mosyms.append([]) for i in range(4): line = inputfile.next() for base in range(0, self.nmo, 5): if self.progress: self.updateprogress(inputfile, "Coefficients") blank = inputfile.next() line = inputfile.next() # Eigenvector no line = inputfile.next() self.moenergies[1].extend([utils.convertor(float(x), "hartree", "eV") for x in line.split()]) line = inputfile.next() self.mosyms[1].extend(map(self.normalisesym, line.split())) for i in range(self.nbasis): line = inputfile.next() temp = line[15:] # Strip off the crud at the start j = 0 while j * 11 + 4 < len(temp): self.mocoeffs[1][base+j, i] = float(temp[j * 11:(j + 1) * 11]) j += 1 line = inputfile.next() self.moenergies = [numpy.array(x, "d") for x in self.moenergies] # Natural orbitals - presently support only CIS. # Looks basically the same as eigenvectors, without symmetry labels. if line[10:30] == "CIS NATURAL ORBITALS": self.nocoeffs = numpy.zeros((self.nmo, self.nbasis), "d") dashes = inputfile.next() for base in range(0, self.nmo, 5): blank = inputfile.next() numbers = inputfile.next() # Eigenvector numbers. # Eigenvalues for these natural orbitals (not in hartrees!). # Sometimes there are some blank lines before it. line = inputfile.next() while not line.strip(): line = inputfile.next() eigenvalues = line # Orbital symemtry labels are normally here for MO coefficients. line = inputfile.next() # Now we have nbasis lines with the coefficients. for i in range(self.nbasis): line = inputfile.next() coeffs = line[15:] j = 0 while j*11+4 < len(coeffs): self.nocoeffs[base+j, i] = float(coeffs[j * 11:(j + 1) * 11]) j += 1 # We cannot trust this self.homos until we come to the phrase: # SYMMETRIES FOR INITAL GUESS ORBITALS FOLLOW # which either is followed by "ALPHA" or "BOTH" at which point we can say # for certain that it is an un/restricted calculations. # Note that MCSCF calcs also print this search string, so make sure # that self.homos does not exist yet. if line[1:28] == "NUMBER OF OCCUPIED ORBITALS" and not hasattr(self,'homos'): homos = [int(line.split()[-1])-1] line = inputfile.next() homos.append(int(line.split()[-1])-1) self.homos = numpy.array(homos, "i") if line.find("SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW") >= 0: # Not unrestricted, so lop off the second index. # In case the search string above was not used (ex. FMO in exam38), # we can try to use the next line which should also contain the # number of occupied orbitals. if line.find("BOTH SET(S)") >= 0: nextline = inputfile.next() if "ORBITALS ARE OCCUPIED" in nextline: homos = int(nextline.split()[0])-1 if hasattr(self,"homos"): try: assert self.homos[0] == homos except AssertionError: self.logger.warning("Number of occupied orbitals not consistent. This is normal for ECP and FMO jobs.") else: self.homos = [homos] self.homos = numpy.resize(self.homos, [1]) # Set the total number of atoms, only once. # Normally GAMESS print TOTAL NUMBER OF ATOMS, however in some cases # this is slightly different (ex. lower case for FMO in exam37). if not hasattr(self,"natom") and "NUMBER OF ATOMS" in line.upper(): self.natom = int(line.split()[-1]) if line.find("NUMBER OF CARTESIAN GAUSSIAN BASIS") == 1 or line.find("TOTAL NUMBER OF BASIS FUNCTIONS") == 1: # The first is from Julien's Example and the second is from Alexander's # I think it happens if you use a polar basis function instead of a cartesian one self.nbasis = int(line.strip().split()[-1]) elif line.find("TOTAL NUMBER OF CONTAMINANTS DROPPED") >= 0: number = int(line.split()[-1]) if hasattr(self, "nmo"): self.nmo -= number else: self.nmo = self.nbasis - number elif line.find("SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE") >= 0: # Note that this line is present if ISPHER=1, e.g. for C_bigbasis self.nmo = int(line.strip().split()[-1]) elif line.find("TOTAL NUMBER OF MOS IN VARIATION SPACE") == 1: # Note that this line is not always present, so by default # NBsUse is set equal to NBasis (see below). self.nmo = int(line.split()[-1]) elif line.find("OVERLAP MATRIX") == 0 or line.find("OVERLAP MATRIX") == 1: # The first is for PC-GAMESS, the second for GAMESS # Read 1-electron overlap matrix if not hasattr(self, "aooverlaps"): self.aooverlaps = numpy.zeros((self.nbasis, self.nbasis), "d") else: self.logger.info("Reading additional aooverlaps...") base = 0 while base < self.nbasis: if self.progress: self.updateprogress(inputfile, "Overlap") blank = inputfile.next() line = inputfile.next() # Basis fn number blank = inputfile.next() for i in range(self.nbasis - base): # Fewer lines each time line = inputfile.next() temp = line.split() for j in range(4, len(temp)): self.aooverlaps[base+j-4, i+base] = float(temp[j]) self.aooverlaps[i+base, base+j-4] = float(temp[j]) base += 5 # ECP Pseudopotential information if "ECP POTENTIALS" in line: if not hasattr(self, "coreelectrons"): self.coreelectrons = [0]*self.natom dashes = inputfile.next() blank = inputfile.next() header = inputfile.next() while header.split()[0] == "PARAMETERS": name = header[17:25] atomnum = int(header[34:40]) # The pseudopotnetial is given explicitely if header[40:50] == "WITH ZCORE": zcore = int(header[50:55]) lmax = int(header[63:67]) self.coreelectrons[atomnum-1] = zcore # The pseudopotnetial is copied from another atom if header[40:55] == "ARE THE SAME AS": atomcopy = int(header[60:]) self.coreelectrons[atomnum-1] = self.coreelectrons[atomcopy-1] line = inputfile.next() while line.split() <> []: line = inputfile.next() header = inputfile.next() # This was used before refactoring the parser, geotargets was set here after parsing. #if not hasattr(self, "geotargets"): # opttol = 1e-4 # self.geotargets = numpy.array([opttol, 3. / opttol], "d") #if hasattr(self,"geovalues"): self.geovalues = numpy.array(self.geovalues, "d") # This is quite simple to parse, but some files seem to print certain # lines twice, repeating the populations without charges. # Now, unrestricted calculations are bit tricky, since GAMESS-US prints # populations for both alpha and beta orbitals in the same format # and with the same title, but it still prints the charges only # at the very end. So, check for the number of columns in the header. if "TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS" in line: if not hasattr(self, "atomcharges"): self.atomcharges = {} header = inputfile.next() line = inputfile.next() double = line.strip() if double: header = inputfile.next() skip = inputfile.next() line = inputfile.next() # Only go further if the header had five columns, which should # be the case when both populations and charges are printed. if not header.split() == 5: return mulliken, lowdin = [], [] while line.strip(): mulliken.append(float(line.split()[3])) lowdin.append(float(line.split()[5])) line = inputfile.next() if line.strip() and double: line = inputfile.next() self.atomcharges["mulliken"] = mulliken self.atomcharges["lowdin"] = lowdin if __name__ == "__main__": import doctest, gamessparser, sys if len(sys.argv) == 1: doctest.testmod(gamessparser, verbose=False) if len(sys.argv) >= 2: parser = gamessparser.GAMESS(sys.argv[1]) data = parser.parse() if len(sys.argv) > 2: for i in range(len(sys.argv[2:])): if hasattr(data, sys.argv[2 + i]): print getattr(data, sys.argv[2 + i]) cclib-1.1/src/cclib/parser/__init__.py0000664000175000017500000000201712106006155017611 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" # These import statements are added for the convenience of users... # Rather than having to type: # from cclib.parser.gaussianparser import Gaussian # they can use: # from cclib.parser import Gaussian from adfparser import ADF from gamessparser import GAMESS from gamessukparser import GAMESSUK from gaussianparser import Gaussian from jaguarparser import Jaguar from molproparser import Molpro from orcaparser import ORCA # This allow users to type: # from cclib.parser import ccopen from ccopen import ccopen cclib-1.1/src/cclib/parser/data.py0000664000175000017500000003050612106006155016767 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 992 $" import numpy class ccData(object): """Class for objects containing data from cclib parsers and methods. Description of cclib attributes: aonames -- atomic orbital names (list) aooverlaps -- atomic orbital overlap matrix (array[2]) atombasis -- indices of atomic orbitals on each atom (list of lists) atomcharges -- atomic partial charges (dict of arrays[1]) atomcoords -- atom coordinates (array[3], angstroms) atommasses -- atom masses (array[1], daltons) atomnos -- atomic numbers (array[1]) atomspins -- atomic spin densities (dict of arrays[1]) charge -- net charge of the system (integer) ccenergies -- molecular energies with Coupled-Cluster corrections (array[2], eV) coreelectrons -- number of core electrons in atom pseudopotentials (array[1]) etenergies -- energies of electronic transitions (array[1], 1/cm) etoscs -- oscillator strengths of electronic transitions (array[1]) etrotats -- rotatory strengths of electronic transitions (array[1], ??) etsecs -- singly-excited configurations for electronic transitions (list of lists) etsyms -- symmetries of electronic transitions (list) fonames -- fragment orbital names (list) fooverlaps -- fragment orbital overlap matrix (array[2]) fragnames -- names of fragments (list) frags -- indices of atoms in a fragment (list of lists) gbasis -- coefficients and exponents of Gaussian basis functions (PyQuante format) geotargets -- targets for convergence of geometry optimization (array[1]) geovalues -- current values for convergence of geometry optmization (array[1]) grads -- current values of forces (gradients) in geometry optimization (array[3]) hessian -- elements of the force constant matrix (array[1]) homos -- molecular orbital indices of HOMO(s) (array[1]) mocoeffs -- molecular orbital coefficients (list of arrays[2]) moenergies -- molecular orbital energies (list of arrays[1], eV) mosyms -- orbital symmetries (list of lists) mpenergies -- molecular electronic energies with Moller-Plesset corrections (array[2], eV) mult -- multiplicity of the system (integer) natom -- number of atoms (integer) nbasis -- number of basis functions (integer) nmo -- number of molecular orbitals (integer) nocoeffs -- natural orbital coefficients (array[2]) scfenergies -- molecular electronic energies after SCF (Hartree-Fock, DFT) (array[1], eV) scftargets -- targets for convergence of the SCF (array[2]) scfvalues -- current values for convergence of the SCF (list of arrays[2]) vibanharms -- vibrational anharmonicity constants (array[2], 1/cm) vibdisps -- cartesian displacement vectors (array[3], delta angstrom) vibfreqs -- vibrational frequencies (array[1], 1/cm) vibirs -- IR intensities (array[1], km/mol) vibramans -- Raman intensities (array[1], A^4/Da) vibsyms -- symmetries of vibrations (list) scannames -- Names of varaibles scanned (list) scanenergies -- energies of potential energy surface (list) scanparm -- values of parameters in potential energy surface (list of tuples) scancoords -- Geometries of each scan step (array[3], angstroms) enthaply -- Sum of electronic and thermal Enthalpie (float hartree/particle) freeenergy -- Sum of electronic and thermal Free Energies (float hartree/particle) temperature -- Tempature used for Thermochemistry (float kelvin) entropy -- Entropy (float hartree/particle) optdone -- Stores if an optimisation job has completed (boolean) (1) The term 'array' refers to a numpy array (2) The number of dimensions of an array is given in square brackets (3) Python indexes arrays/lists starting at zero, so if homos==[10], then the 11th molecular orbital is the HOMO """ def __init__(self, attributes=None): """Initialize the cclibData object. Normally called in the parse() method of a Logfile subclass. Inputs: attributes - dictionary of attributes to load """ # The expected types for all supported attributes in dectionary, # and their names which can be extracted as the keys. self._attrtypes = { "aonames": list, "aooverlaps": numpy.ndarray, "atombasis": list, "atomcharges": dict, "atomcoords": numpy.ndarray, "atommasses": numpy.ndarray, "atomnos": numpy.ndarray, "atomspins": dict, "ccenergies": numpy.ndarray, "charge": int, "coreelectrons": numpy.ndarray, "etenergies": numpy.ndarray, "etoscs": numpy.ndarray, "etrotats": numpy.ndarray, "etsecs": list, "etsyms": list, "fonames": list, "fooverlaps": numpy.ndarray, "fragnames": list, "frags": list, 'gbasis': list, "geotargets": numpy.ndarray, "geovalues": numpy.ndarray, "grads": numpy.ndarray, "hessian": numpy.ndarray, "homos": numpy.ndarray, "mocoeffs": list, "moenergies": list, "mosyms": list, "mpenergies": numpy.ndarray, "mult": int, "natom": int, "nbasis": int, "nmo": int, "nocoeffs": numpy.ndarray, "scfenergies": numpy.ndarray, "scftargets": numpy.ndarray, "scfvalues": list, "vibanharms": numpy.ndarray, "vibdisps": numpy.ndarray, "vibfreqs": numpy.ndarray, "vibirs": numpy.ndarray, "vibramans": numpy.ndarray, "vibsyms": list, "scannames": list, "scanenergies": list, "scanparm": list, "scancoords": numpy.ndarray, "enthaply": float, "freeenergy": float, "temperature": float, "entropy": float, "optdone": bool } # Names of all supported attributes. self._attrlist = self._attrtypes.keys() # Names of all supported attributes. self._attrlist = ['aonames', 'aooverlaps', 'atombasis', 'atomcharges', 'atomcoords', 'atommasses', 'atomnos', 'atomspins', 'ccenergies', 'charge', 'coreelectrons', 'etenergies', 'etoscs', 'etrotats', 'etsecs', 'etsyms', 'fonames', 'fooverlaps', 'fragnames', 'frags', 'gbasis', 'geotargets', 'geovalues', 'grads', 'hessian', 'homos', 'mocoeffs', 'moenergies', 'mosyms', 'mpenergies', 'mult', 'natom', 'nbasis', 'nmo', 'nocoeffs', 'scfenergies', 'scftargets', 'scfvalues', 'vibanharms', 'vibdisps', 'vibfreqs', 'vibirs', 'vibramans', 'vibsyms', 'scannames', 'scanenergies', 'scanparm', 'scancoords', 'enthaply', 'freeenergy', 'temperature', 'entropy', 'optdone'] # Arrays are double precision by default, but these will be integer arrays. self._intarrays = ['atomnos', 'coreelectrons', 'homos'] # Attributes that should be lists of arrays (double precision). self._listsofarrays = ['mocoeffs', 'moenergies', 'scfvalues'] # Attributes that should be dictionaries of arrays (double precision). self._dictsofarrays = ["atomcharges", "atomspins"] if attributes: self.setattributes(attributes) def listify(self): """Converts all attributes that are arrays or lists/dicts of arrays to lists.""" attrlist = [k for k in self._attrlist if hasattr(self, k)] for k in attrlist: v = self._attrtypes[k] if v == numpy.ndarray: setattr(self, k, getattr(self, k).tolist()) elif v == list and k in self._listsofarrays: setattr(self, k, [x.tolist() for x in getattr(self, k)]) elif v == dict and k in self._dictsofarrays: items = getattr(self, k).iteritems() pairs = [(key, val.tolist()) for key, val in items] setattr(self, k, dict(pairs)) def arrayify(self): """Converts appropriate attributes to arrays or lists/dicts of arrays.""" attrlist = [k for k in self._attrlist if hasattr(self, k)] for k in attrlist: v = self._attrtypes[k] precision = 'd' if k in self._intarrays: precision = 'i' if v == numpy.ndarray: setattr(self, k, numpy.array(getattr(self, k), precision)) elif v == list and k in self._listsofarrays: setattr(self, k, [numpy.array(x, precision) for x in getattr(self, k)]) elif v == dict and k in self._dictsofarrays: items = getattr(self, k).iteritems() pairs = [(key, numpy.array(val, precision)) for key, val in items] setattr(self, k, dict(pairs)) def getattributes(self, tolists=False): """Returns a dictionary of existing data attributes. Inputs: tolists - flag to convert attributes to lists where applicable """ if tolists: self.listify() attributes = {} for attr in self._attrlist: if hasattr(self, attr): attributes[attr] = getattr(self, attr) if tolists: self.arrayify() return attributes def setattributes(self, attributes): """Sets data attributes given in a dictionary. Inputs: attributes - dictionary of attributes to set Outputs: invalid - list of attributes names that were not set, which means they are not specified in self._attrlist """ if type(attributes) is not dict: raise TypeError, "attributes must be in a dictionary" valid = [a for a in attributes if a in self._attrlist] invalid = [a for a in attributes if a not in self._attrlist] for attr in valid: setattr(self, attr, attributes[attr]) self.arrayify() return invalid cclib-1.1/src/cclib/parser/orcaparser.py0000664000175000017500000005313312106006155020220 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1033 $" import numpy import logfileparser class ORCA(logfileparser.Logfile): """An ORCA log file.""" def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(ORCA, self).__init__(logname="ORCA", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "ORCA log file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'ORCA("%s")' % (self.filename) def normalisesym(self, label): """Use standard symmetry labels instead of Gaussian labels. To normalise: (1) If label is one of [SG, PI, PHI, DLTA], replace by [sigma, pi, phi, delta] (2) replace any G or U by their lowercase equivalent >>> sym = Gaussian("dummyfile").normalisesym >>> labels = ['A1', 'AG', 'A1G', "SG", "PI", "PHI", "DLTA", 'DLTU', 'SGG'] >>> map(sym, labels) ['A1', 'Ag', 'A1g', 'sigma', 'pi', 'phi', 'delta', 'delta.u', 'sigma.g'] """ def before_parsing(self): # A geometry optimization is started only when # we parse a cycle (so it will be larger than zero(). self.gopt_cycle = 0 def extract(self, inputfile, line): """Extract information from the file object inputfile.""" if line[0:15] == "Number of atoms": natom = int(line.split()[-1]) # This assert will probably never be executed. if hasattr(self, "natom"): assert self.natom == natom else: self.natom = natom if line[1:13] == "Total Charge": charge = int(line.split()[-1]) line = inputfile.next() mult = int(line.split()[-1]) self.charge = charge self.mult = mult # Here is how a typical SCF convergence output looks like: # # -------------- # SCF ITERATIONS # -------------- # ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp # *** Starting incremental Fock matrix formation *** # 0 -384.5203638934 0.000000000000 0.03375012 0.00223249 0.1351565 0.7000 # 1 -384.5792776162 -0.058913722842 0.02841696 0.00175952 0.0734529 0.7000 # ***Turning on DIIS*** # 2 -384.6074211837 -0.028143567475 0.04968025 0.00326114 0.0310435 0.0000 # 3 -384.6479682063 -0.040547022616 0.02097477 0.00121132 0.0361982 0.0000 # 4 -384.6571124353 -0.009144228947 0.00576471 0.00035160 0.0061205 0.0000 # 5 -384.6574659959 -0.000353560584 0.00191156 0.00010160 0.0025838 0.0000 # 6 -384.6574990782 -0.000033082375 0.00052492 0.00003800 0.0002061 0.0000 # 7 -384.6575005762 -0.000001497987 0.00020257 0.00001146 0.0001652 0.0000 # 8 -384.6575007321 -0.000000155848 0.00008572 0.00000435 0.0000745 0.0000 # **** Energy Check signals convergence **** if "SCF ITERATIONS" in line: dashes = inputfile.next() line = inputfile.next().split() assert line[1] == "Energy" assert line[2] == "Delta-E" assert line[3] == "Max-DP" if not hasattr(self, "scfvalues"): self.scfvalues = [] self.scfvalues.append([]) # Try to keep track of the converger (NR, DIIS, SOSCF, etc.). diis_active = True while not line == []: if 'Newton-Raphson' in line: diis_active = False elif 'SOSCF' in line: diis_active = False elif line[0].isdigit() and diis_active: energy = float(line[1]) deltaE = float(line[2]) maxDP = float(line[3]) rmsDP = float(line[4]) self.scfvalues[-1].append([deltaE, maxDP, rmsDP]) elif line[0].isdigit() and not diis_active: energy = float(line[1]) deltaE = float(line[2]) maxDP = float(line[5]) rmsDP = float(line[6]) self.scfvalues[-1].append([deltaE, maxDP, rmsDP]) line = inputfile.next().split() # Read in values for last SCF iteration and scftargets. if "SCF CONVERGENCE" in line: if not hasattr(self, "scfvalues"): self.scfvalues = [] if not hasattr(self, "scftargets"): self.scftargets = [] dashes = inputfile.next() blank = inputfile.next() line = inputfile.next() assert "Last Energy change" in line deltaE_value = float(line.split()[4]) deltaE_target = float(line.split()[7]) line = inputfile.next() assert "Last MAX-Density change" in line maxDP_value = float(line.split()[4]) maxDP_target = float(line.split()[7]) line = inputfile.next() assert "Last RMS-Density change" in line rmsDP_value = float(line.split()[4]) rmsDP_target = float(line.split()[7]) line = inputfile.next() # Non-DIIS convergers do not contain this line. # assert "Last DIIS Error" in line self.scfvalues[-1].append([deltaE_value, maxDP_value, rmsDP_value]) self.scftargets.append([deltaE_target, maxDP_target, rmsDP_target]) # SCF energies are printed differently in single point calculations # and in the inner steps of geometry optimizations. However, there is # always a banner announcing the convergence, like this: # # ***************************************************** # * SUCCESS * # * SCF CONVERGED AFTER 9 CYCLES * # ***************************************************** if "SCF CONVERGED AFTER" in line: while line[:20] != "Total Energy :": line = inputfile.next() if not hasattr(self, "scfenergies"): self.scfenergies = [] energy = float(line.split()[5]) self.scfenergies.append(energy) # Sometimes the SCF does not converge, but does not halt the # the run (like in bug 3184890). In this this case, we should # remain consistent and use the energy from the last reported # SCF cycle. In this case, ORCA print a banner like this: # # ***************************************************** # * ERROR * # * SCF NOT CONVERGED AFTER 8 CYCLES * # ***************************************************** if "SCF NOT CONVERGED AFTER" in line: if not hasattr(self, "scfenergies"): self.scfenergies = [] energy = self.scfvalues[-1][-1][0] self.scfenergies.append(energy) if line[25:50] == "Geometry Optimization Run": line = inputfile.next() while line[0:23] != "Convergence Tolerances:": line = inputfile.next() self.geotargets = numpy.zeros((5,), "d") for i in range(5): line = inputfile.next() self.geotargets[i] = float(line.split()[-2]) #get geometry convergence criteria if line[33:53] == "Geometry convergence": if not hasattr(self, "geovalues"): self.geovalues = [ ] newlist = [] headers = inputfile.next() dashes = inputfile.next() #check if energy change is present (steps > 1) line = inputfile.next() if line.find("Energy change") > 0: newlist.append(float(line.split()[2])) line = inputfile.next() else: newlist.append(0.0) #get rest of info for i in range(4): newlist.append(float(line.split()[2])) line = inputfile.next() self.geovalues.append(newlist) #if not an optimization, determine structure used if line[0:21] == "CARTESIAN COORDINATES" and not hasattr(self, "atomcoords"): dashes = inputfile.next() atomnos = [] atomcoords = [] line = inputfile.next() while len(line) > 1: broken = line.split() atomnos.append(self.table.number[broken[0]]) atomcoords.append(map(float, broken[1:4])) line = inputfile.next() self.atomcoords = [atomcoords] if not hasattr(self, "atomnos"): self.atomnos = atomnos self.natom = len(atomnos) # There's always a banner announcing the next geometry optimization cycle, # which looks something like this: # # ************************************************************* # * GEOMETRY OPTIMIZATION CYCLE 2 * # ************************************************************* if "GEOMETRY OPTIMIZATION CYCLE" in line: # Keep track of the current cycle jsut in case, because some things # are printed differently inside the first/last and other cycles. self.gopt_cycle = int(line.split()[4]) #parse geometry coords stars = inputfile.next() dashes = inputfile.next() text = inputfile.next() dashes = inputfile.next() if not hasattr(self,"atomcoords"): self.atomcoords = [] atomnos = [] atomcoords = [] for i in range(self.natom): line = inputfile.next() broken = line.split() atomnos.append(self.table.number[broken[0]]) atomcoords.append(map(float, broken[1:4])) self.atomcoords.append(atomcoords) if not hasattr(self, "atomnos"): self.atomnos = numpy.array(atomnos,'i') if line[21:68] == "FINAL ENERGY EVALUATION AT THE STATIONARY POINT": text = inputfile.next() broken = text.split() assert int(broken[2]) == len(self.atomcoords) stars = inputfile.next() dashes = inputfile.next() text = inputfile.next() dashes = inputfile.next() atomcoords = [] for i in range(self.natom): line = inputfile.next() broken = line.split() atomcoords.append(map(float, broken[1:4])) self.atomcoords.append(atomcoords) if line[0:16] == "ORBITAL ENERGIES": dashes = inputfile.next() text = inputfile.next() text = inputfile.next() self.moenergies = [[]] self.homos = [[0]] line = inputfile.next() while len(line) > 20: #restricted calcs are terminated by ------ info = line.split() self.moenergies[0].append(float(info[3])) if float(info[1]) > 0.00: #might be 1 or 2, depending on restricted-ness self.homos[0] = int(info[0]) line = inputfile.next() line = inputfile.next() #handle beta orbitals if line[17:35] == "SPIN DOWN ORBITALS": text = inputfile.next() self.moenergies.append([]) self.homos.append(0) line = inputfile.next() while len(line) > 20: #actually terminated by ------ info = line.split() self.moenergies[1].append(float(info[3])) if float(info[1]) == 1.00: self.homos[1] = int(info[0]) line = inputfile.next() if line[1:32] == "# of contracted basis functions": self.nbasis = int(line.split()[-1]) if line[0:14] == "OVERLAP MATRIX": dashes = inputfile.next() self.aooverlaps = numpy.zeros( (self.nbasis, self.nbasis), "d") for i in range(0, self.nbasis, 6): if self.progress: self.updateprogress(inputfile, "Overlap") header = inputfile.next() size = len(header.split()) for j in range(self.nbasis): line = inputfile.next() broken = line.split() self.aooverlaps[j, i:i+size] = map(float, broken[1:size+1]) # Molecular orbital coefficients. # This is also where atombasis is parsed. if line[0:18] == "MOLECULAR ORBITALS": dashses = inputfile.next() mocoeffs = [ numpy.zeros((self.nbasis, self.nbasis), "d") ] self.aonames = [] self.atombasis = [] for n in range(self.natom): self.atombasis.append([]) for spin in range(len(self.moenergies)): if spin == 1: blank = inputfile.next() mocoeffs.append(numpy.zeros((self.nbasis, self.nbasis), "d")) for i in range(0, self.nbasis, 6): if self.progress: self.updateprogress(inputfile, "Coefficients") numbers = inputfile.next() energies = inputfile.next() occs = inputfile.next() dashes = inputfile.next() broken = dashes.split() size = len(broken) for j in range(self.nbasis): line = inputfile.next() broken = line.split() #only need this on the first time through if spin == 0 and i == 0: atomname = line[3:5].split()[0] num = int(line[0:3]) orbital = broken[1].upper() self.aonames.append("%s%i_%s"%(atomname, num+1, orbital)) self.atombasis[num].append(j) temp = [] vals = line[16:-1] #-1 to remove the last blank space for k in range(0, len(vals), 10): temp.append(float(vals[k:k+10])) mocoeffs[spin][i:i+size, j] = temp self.mocoeffs = mocoeffs if line[0:18] == "TD-DFT/TDA EXCITED": sym = "Triplet" # Could be singlets or triplets if line.find("SINGLETS") >= 0: sym = "Singlet" self.etsecs = [] self.etenergies = [] self.etsyms = [] lookup = {'a':0, 'b':1} line = inputfile.next() while line.find("STATE") < 0: line = inputfile.next() # Contains STATE or is blank while line.find("STATE") >= 0: broken = line.split() self.etenergies.append(float(broken[-2])) self.etsyms.append(sym) line = inputfile.next() sec = [] # Contains SEC or is blank while line.strip(): start = line[0:8].strip() start = (int(start[:-1]), lookup[start[-1]]) end = line[10:17].strip() end = (int(end[:-1]), lookup[end[-1]]) contrib = float(line[35:47].strip()) sec.append([start, end, contrib]) line = inputfile.next() self.etsecs.append(sec) line = inputfile.next() if line[25:44] == "ABSORPTION SPECTRUM": minus = inputfile.next() header = inputfile.next() header = inputfile.next() minus = inputfile.next() self.etoscs = [] for x in self.etsyms: osc = inputfile.next().split()[3] if osc == "spin": # "spin forbidden" osc = 0 else: osc = float(osc) self.etoscs.append(osc) if line[0:23] == "VIBRATIONAL FREQUENCIES": dashes = inputfile.next() blank = inputfile.next() self.vibfreqs = numpy.zeros((3 * self.natom,),"d") for i in range(3 * self.natom): line = inputfile.next() self.vibfreqs[i] = float(line.split()[1]) if line[0:11] == "IR SPECTRUM": dashes = inputfile.next() blank = inputfile.next() header = inputfile.next() dashes = inputfile.next() self.vibirs = numpy.zeros((3 * self.natom,),"d") line = inputfile.next() while len(line) > 2: num = int(line[0:4]) self.vibirs[num] = float(line.split()[2]) line = inputfile.next() if line[0:14] == "RAMAN SPECTRUM": dashes = inputfile.next() blank = inputfile.next() header = inputfile.next() dashes = inputfile.next() self.vibramans = numpy.zeros((3 * self.natom,),"d") line = inputfile.next() while len(line) > 2: num = int(line[0:4]) self.vibramans[num] = float(line.split()[2]) line = inputfile.next() # ORCA will print atomic charges along with the spin populations, # so care must be taken about choosing the proper column. # Population analyses are performed usually only at the end # of a geometry optimization or other run, so we want to # leave just the final atom charges. # Here is an example for Mulliken charges: # -------------------------------------------- # MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS # -------------------------------------------- # 0 H : 0.126447 0.002622 # 1 C : -0.613018 -0.029484 # 2 H : 0.189146 0.015452 # 3 H : 0.320041 0.037434 # ... # Sum of atomic charges : -0.0000000 # Sum of atomic spin populations: 1.0000000 if line[:23] == "MULLIKEN ATOMIC CHARGES": has_spins = "AND SPIN POPULATIONS" in line if not hasattr(self, "atomcharges"): self.atomcharges = { } if has_spins and not hasattr(self, "atomspins"): self.atomspins = {} dashes = inputfile.next() charges = [] if has_spins: spins = [] line = inputfile.next() while line[:21] != "Sum of atomic charges": charges.append(float(line[8:20])) if has_spins: spins.append(float(line[20:])) line = inputfile.next() self.atomcharges["mulliken"] = charges if has_spins: self.atomspins["mulliken"] = spins # Things are the same for Lowdin populations, except that the sums # are not printed (there is a blank line at the end). if line[:22] == "LOEWDIN ATOMIC CHARGES": has_spins = "AND SPIN POPULATIONS" in line if not hasattr(self, "atomcharges"): self.atomcharges = { } if has_spins and not hasattr(self, "atomspins"): self.atomspins = {} dashes = inputfile.next() charges = [] if has_spins: spins = [] line = inputfile.next() while line.strip(): charges.append(float(line[8:20])) if has_spins: spins.append(float(line[20:])) line = inputfile.next() self.atomcharges["lowdin"] = charges if has_spins: self.atomspins["lowdin"] = spins if __name__ == "__main__": import sys import doctest, orcaparser if len(sys.argv) == 1: doctest.testmod(orcaparser, verbose=False) if len(sys.argv) == 2: parser = orcaparser.ORCA(sys.argv[1]) data = parser.parse() if len(sys.argv) > 2: for i in range(len(sys.argv[2:])): if hasattr(data, sys.argv[2 + i]): print getattr(data, sys.argv[2 + i]) cclib-1.1/src/cclib/parser/molproparser.py0000664000175000017500000007434012106006155020607 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 992 $" import numpy import logfileparser import utils class Molpro(logfileparser.Logfile): """Molpro file parser""" def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(Molpro, self).__init__(logname="Molpro", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "Molpro log file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'Molpro("%s")' % (self.filename) def normalisesym(self, label): """Normalise the symmetries used by Molpro.""" ans = label.replace("`", "'").replace("``", "''") return ans def before_parsing(self): self.electronorbitals = "" self.insidescf = False def after_parsing(self): # If optimization thresholds are default, they are normally not printed. if not hasattr(self, "geotargets"): self.geotargets = [] # Default THRGRAD (required accuracy of the optimized gradient). self.geotargets.append(3E-4) # Default THRENERG (required accuracy of the optimized energy). self.geotargets.append(1E-6) # Default THRSTEP (convergence threshold for the geometry optimization step). self.geotargets.append(3E-4) def extract(self, inputfile, line): """Extract information from the file object inputfile.""" if line[1:19] == "ATOMIC COORDINATES": if not hasattr(self,"atomcoords"): self.atomcoords = [] self.atomnos = [] line = inputfile.next() line = inputfile.next() line = inputfile.next() atomcoords = [] atomnos = [] line = inputfile.next() while line.strip(): columns = line.strip().split() coords = [utils.convertor(float(x), "bohr", "Angstrom") for x in columns[3:6]] #bohrs to angs atomcoords.append(coords) atomnos.append(int(round(float(columns[2])))) line = inputfile.next() self.atomnos = numpy.array(atomnos, "i") self.atomcoords.append(atomcoords) self.natom = len(self.atomnos) # Use BASIS DATA to parse input for aonames and atombasis. # This is always the first place this information is printed, so no attribute check is needed. if line[1:11] == "BASIS DATA": blank = inputfile.next() header = inputfile.next() blank = inputfile.next() self.aonames = [] self.atombasis = [] self.gbasis = [] for i in range(self.natom): self.atombasis.append([]) self.gbasis.append([]) line = "dummy" while line.strip() != "": line = inputfile.next() funcnr = line[1:6] funcsym = line[7:9] funcatom_ = line[11:14] functype_ = line[16:22] funcexp = line[25:38] funccoeffs = line[38:] # If a new function type is printed or the BASIS DATA block ends, # then the previous functions can be added to gbasis. # When translating the Molpro function type name into a gbasis code, # note that Molpro prints all components, and we want to add # only one to gbasis, with the proper code (S,P,D,F,G). # Warning! The function types differ for cartesian/spherical functions. # Skip the first printed function type, however (line[3] != '1'). if (functype_.strip() and line[1:4] != ' 1') or line.strip() == "": funcbasis = None if functype in ['1s', 's']: funcbasis = 'S' if functype in ['x', '2px']: funcbasis = 'P' if functype in ['xx', '3d0']: funcbasis = 'D' if functype in ['xxx', '4f0']: funcbasis = 'F' if functype in ['xxxx', '5g0']: funcbasis = 'G' if funcbasis: # The function is split into as many columns as there are. for i in range(len(coefficients[0])): func = (funcbasis, []) for j in range(len(exponents)): func[1].append((exponents[j], coefficients[j][i])) self.gbasis[funcatom-1].append(func) # If it is a new type, set up the variables for the next shell(s). if functype_.strip(): exponents = [] coefficients = [] functype = functype_.strip() funcatom = int(funcatom_.strip()) # Add exponents and coefficients to lists. if line.strip(): funcexp = float(funcexp) funccoeffs = [float(s) for s in funccoeffs.split()] exponents.append(funcexp) coefficients.append(funccoeffs) # If the function number is there, add to atombasis and aonames. if funcnr.strip(): funcnr = int(funcnr.split('.')[0]) self.atombasis[funcatom-1].append(funcnr-1) element = self.table.element[self.atomnos[funcatom-1]] aoname = "%s%i_%s" % (element, funcatom, functype) self.aonames.append(aoname) if line[1:23] == "NUMBER OF CONTRACTIONS": nbasis = int(line.split()[3]) if hasattr(self, "nbasis"): assert nbasis == self.nbasis else: self.nbasis = nbasis # This is used to signalize whether we are inside an SCF calculation. if line[1:8] == "PROGRAM" and line[14:18] == "-SCF": self.insidescf = True # Use this information instead of 'SETTING ...', in case the defaults are standard. # Note that this is sometimes printed in each geometry optimization step. if line[1:20] == "NUMBER OF ELECTRONS": spinup = int(line.split()[3][:-1]) spindown = int(line.split()[4][:-1]) # Nuclear charges (atomnos) should be parsed by now. nuclear = numpy.sum(self.atomnos) charge = nuclear - spinup - spindown mult = spinup - spindown + 1 # Copy charge, or assert for exceptions if already exists. if not hasattr(self, "charge"): self.charge = charge else: assert self.charge == charge # Copy multiplicity, or assert for exceptions if already exists. if not hasattr(self, "mult"): self.mult = mult else: assert self.mult == mult # Convergenve thresholds for SCF cycle, should be contained in a line such as: # CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.40E-07 (Energy) if self.insidescf and line[1:24] == "CONVERGENCE THRESHOLDS:": if not hasattr(self, "scftargets"): self.scftargets = [] scftargets = map(float, line.split()[2::2]) self.scftargets.append(scftargets) # Usually two criteria, but save the names this just in case. self.scftargetnames = line.split()[3::2] # Read in the print out of the SCF cycle - for scfvalues. For RHF looks like: # ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS # 1 0.000D+00 0.000D+00 -379.71523700 1159.621171 0.000000 0.000000 0.000000 0 # 2 0.000D+00 0.898D-02 -379.74469736 1162.389787 0.000000 0.000000 0.000000 1 # 3 0.817D-02 0.144D-02 -379.74635529 1162.041033 0.000000 0.000000 0.000000 2 # 4 0.213D-02 0.571D-03 -379.74658063 1162.159929 0.000000 0.000000 0.000000 3 # 5 0.799D-03 0.166D-03 -379.74660889 1162.144256 0.000000 0.000000 0.000000 4 if self.insidescf and line[1:10] == "ITERATION": if not hasattr(self, "scfvalues"): self.scfvalues = [] line = inputfile.next() energy = 0.0 scfvalues = [] while line.strip() != "": if line.split()[0].isdigit(): ddiff = float(line.split()[1].replace('D','E')) newenergy = float(line.split()[3]) ediff = newenergy - energy energy = newenergy # The convergence thresholds must have been read above. # Presently, we recognize MAX DENSITY and MAX ENERGY thresholds. numtargets = len(self.scftargetnames) values = [numpy.nan]*numtargets for n, name in zip(range(numtargets), self.scftargetnames): if "ENERGY" in name.upper(): values[n] = ediff elif "DENSITY" in name.upper(): values[n] = ddiff scfvalues.append(values) line = inputfile.next() self.scfvalues.append(numpy.array(scfvalues)) # SCF result - RHF/UHF and DFT (RKS) energies. if line[1:5] in ["!RHF", "!UHF", "!RKS"] and line[16:22] == "ENERGY": if not hasattr(self, "scfenergies"): self.scfenergies = [] scfenergy = float(line.split()[4]) self.scfenergies.append(utils.convertor(scfenergy, "hartree", "eV")) # We are now done with SCF cycle (after a few lines). self.insidescf = False # MP2 energies. if line[1:5] == "!MP2": if not hasattr(self, 'mpenergies'): self.mpenergies = [] mp2energy = float(line.split()[-1]) mp2energy = utils.convertor(mp2energy, "hartree", "eV") self.mpenergies.append([mp2energy]) # MP2 energies if MP3 or MP4 is also calculated. if line[1:5] == "MP2:": if not hasattr(self, 'mpenergies'): self.mpenergies = [] mp2energy = float(line.split()[2]) mp2energy = utils.convertor(mp2energy, "hartree", "eV") self.mpenergies.append([mp2energy]) # MP3 (D) and MP4 (DQ or SDQ) energies. if line[1:8] == "MP3(D):": mp3energy = float(line.split()[2]) mp2energy = utils.convertor(mp3energy, "hartree", "eV") line = inputfile.next() self.mpenergies[-1].append(mp2energy) if line[1:9] == "MP4(DQ):": mp4energy = float(line.split()[2]) line = inputfile.next() if line[1:10] == "MP4(SDQ):": mp4energy = float(line.split()[2]) mp4energy = utils.convertor(mp4energy, "hartree", "eV") self.mpenergies[-1].append(mp4energy) # The CCSD program operates all closed-shel coupled cluster runs. if line[1:15] == "PROGRAM * CCSD": if not hasattr(self, "ccenergies"): self.ccenergies = [] while line[1:20] != "Program statistics:": # The last energy (most exact) will be read last and thus saved. if line[1:5] == "!CCD" or line[1:6] == "!CCSD" or line[1:9] == "!CCSD(T)": ccenergy = float(line.split()[-1]) ccenergy = utils.convertor(ccenergy, "hartree", "eV") line = inputfile.next() self.ccenergies.append(ccenergy) # Read the occupancy (index of HOMO s). # For restricted calculations, there is one line here. For unrestricted, two: # Final alpha occupancy: ... # Final beta occupancy: ... if line[1:17] == "Final occupancy:": self.homos = [int(line.split()[-1])-1] if line[1:23] == "Final alpha occupancy:": self.homos = [int(line.split()[-1])-1] line = inputfile.next() self.homos.append(int(line.split()[-1])-1) # From this block atombasis, moenergies, and mocoeffs can be parsed. # Note that Molpro does not print this by default, you must add this in the input: # GPRINT,ORBITALS # What's more, this prints only the occupied orbitals. To get virtuals, add also: # ORBPTIN,NVIRT # where NVIRT is how many to print (can be some large number, like 99999, to print all). # The block is in general flipped when compared to other programs (GAMESS, Gaussian), and # MOs in the rows. Also, it does not cut the table into parts, rather each MO row has # as many lines as it takes to print all the coefficients, as shown below: # # ELECTRON ORBITALS # ================= # # # Orb Occ Energy Couls-En Coefficients # # 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s (...) # 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s (...) # (...) # # 1.1 2 -11.0351 -43.4915 0.701460 0.025696 -0.000365 -0.000006 0.000000 0.006922 (...) # -0.006450 0.004742 -0.001028 -0.002955 0.000000 -0.701460 (...) # (...) # # For unrestricted calcualtions, ELECTRON ORBITALS is followed on the same line # by FOR POSITIVE SPIN or FOR NEGATIVE SPIN. # For examples, see data/Molpro/basicMolpro2006/dvb_sp*. if line[1:18] == "ELECTRON ORBITALS" or self.electronorbitals: # Detect if we are reading beta (negative spin) orbitals. spin = 0 if line[19:36] == "FOR NEGATIVE SPIN" or self.electronorbitals[19:36] == "FOR NEGATIVE SPIN": spin = 1 if not self.electronorbitals: dashes = inputfile.next() blank = inputfile.next() blank = inputfile.next() headers = inputfile.next() blank = inputfile.next() # Parse the list of atomic orbitals if atombasis or aonames is missing. line = inputfile.next() if not hasattr(self, "atombasis") or not hasattr(self, "aonames"): self.atombasis = [] for i in range(self.natom): self.atombasis.append([]) self.aonames = [] aonum = 0 while line.strip(): for s in line.split(): if s.isdigit(): atomno = int(s) self.atombasis[atomno-1].append(aonum) aonum += 1 else: functype = s element = self.table.element[self.atomnos[atomno-1]] aoname = "%s%i_%s" % (element, atomno, functype) self.aonames.append(aoname) line = inputfile.next() else: while line.strip(): line = inputfile.next() # Now there can be one or two blank lines. while not line.strip(): line = inputfile.next() # Create empty moenergies and mocoeffs if they don't exist. if not hasattr(self, "moenergies"): self.moenergies = [[]] self.mocoeffs = [[]] # Do the same if they exist and are being read again (spin=0), # this means only the last print-out of these data are saved, # which consistent with current cclib practices. elif len(self.moenergies) == 1 and spin == 0: self.moenergies = [[]] self.mocoeffs = [[]] else: self.moenergies.append([]) self.mocoeffs.append([]) while line.strip() and not "ORBITALS" in line: coeffs = [] while line.strip() != "": if line[:30].strip(): moenergy = float(line.split()[2]) moenergy = utils.convertor(moenergy, "hartree", "eV") self.moenergies[spin].append(moenergy) line = line[31:] # Each line has 10 coefficients in 10.6f format. num = len(line)/10 for i in range(num): try: coeff = float(line[10*i:10*(i+1)]) # Molpro prints stars when coefficients are huge. except ValueError, detail: self.logger.warn("Set coefficient to zero: %s" %detail) coeff = 0.0 coeffs.append(coeff) line = inputfile.next() self.mocoeffs[spin].append(coeffs) line = inputfile.next() # Check if last line begins the next ELECTRON ORBITALS section. if line[1:18] == "ELECTRON ORBITALS": self.electronorbitals = line else: self.electronorbitals = "" # If the MATROP program was called appropriately, # the atomic obital overlap matrix S is printed. # The matrix is printed straight-out, ten elements in each row, both halves. # Note that is the entire matrix is not printed, then aooverlaps # will not have dimensions nbasis x nbasis. if line[1:9] == "MATRIX S": blank = inputfile.next() symblocklabel = inputfile.next() if not hasattr(self, "aooverlaps"): self.aooverlaps = [[]] line = inputfile.next() while line.strip() != "": elements = [float(s) for s in line.split()] if len(self.aooverlaps[-1]) + len(elements) <= self.nbasis: self.aooverlaps[-1] += elements else: n = len(self.aooverlaps[-1]) + len(elements) - self.nbasis self.aooverlaps[-1] += elements[:-n] self.aooverlaps.append([]) self.aooverlaps[-1] += elements[-n:] line = inputfile.next() # Thresholds are printed only if the defaults are changed with GTHRESH. # In that case, we can fill geotargets with non-default values. # The block should look like this as of Molpro 2006.1: # THRESHOLDS: # ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 # ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 # ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 # OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 2.00D-04 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 # THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 # THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 # THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 # THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 # THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 # THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 if line [1:12] == "THRESHOLDS": blank = inputfile.next() line = inputfile.next() while line.strip(): if "OPTENERG" in line: start = line.find("OPTENERG") optenerg = line[start+10:start+20] if "OPTGRAD" in line: start = line.find("OPTGRAD") optgrad = line[start+10:start+20] if "OPTSTEP" in line: start = line.find("OPTSTEP") optstep = line[start+10:start+20] line = inputfile.next() self.geotargets = [optenerg, optgrad, optstep] # The optimization history is the source for geovlues: # END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 246.9 SEC # # ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS # 1 -382.02936898 -382.04914450 -0.01977552 0.11354875 0.20127947 0.01183997 0.12972761 0.20171740 0.01186573 # 2 -382.04914450 -382.05059234 -0.00144784 0.03299860 0.03963339 0.00233138 0.05577169 0.06687650 0.00393391 # 3 -382.05059234 -382.05069136 -0.00009902 0.00694359 0.01069889 0.00062935 0.01654549 0.02016307 0.00118606 # 4 -382.05069136 -382.05069130 0.00000006 0.00295497 0.00363023 0.00021354 0.00234307 0.00443525 0.00026090 # 5 -382.05069130 -382.05069206 -0.00000075 0.00098220 0.00121031 0.00007119 0.00116863 0.00140452 0.00008262 # 6 -382.05069206 -382.05069209 -0.00000003 0.00011350 0.00022306 0.00001312 0.00013321 0.00024526 0.00001443 if line[1:30] == "END OF GEOMETRY OPTIMIZATION.": blank = inputfile.next() headers = inputfile.next() # Although criteria can be changed, the printed format should not change. # In case it does, retrieve the columns for each parameter. headers = headers.split() index_THRENERG = headers.index('DE') index_THRGRAD = headers.index('GRADMAX') index_THRSTEP = headers.index('STEPMAX') line = inputfile.next() self.geovalues = [] while line.strip() != "": line = line.split() geovalues = [] geovalues.append(float(line[index_THRENERG])) geovalues.append(float(line[index_THRGRAD])) geovalues.append(float(line[index_THRSTEP])) self.geovalues.append(geovalues) line = inputfile.next() # This block should look like this: # Normal Modes # # 1 Au 2 Bu 3 Ag 4 Bg 5 Ag # Wavenumbers [cm-1] 151.81 190.88 271.17 299.59 407.86 # Intensities [km/mol] 0.33 0.28 0.00 0.00 0.00 # Intensities [relative] 0.34 0.28 0.00 0.00 0.00 # CX1 0.00000 -0.01009 0.02577 0.00000 0.06008 # CY1 0.00000 -0.05723 -0.06696 0.00000 0.06349 # CZ1 -0.02021 0.00000 0.00000 0.11848 0.00000 # CX2 0.00000 -0.01344 0.05582 0.00000 -0.02513 # CY2 0.00000 -0.06288 -0.03618 0.00000 0.00349 # CZ2 -0.05565 0.00000 0.00000 0.07815 0.00000 # ... # Molpro prints low frequency modes in a subsequent section with the same format, # which also contains zero frequency modes, with the title: # Normal Modes of low/zero frequencies if line[1:13] == "Normal Modes": if line[1:37] == "Normal Modes of low/zero frequencies": islow = True else: islow = False blank = inputfile.next() # Each portion of five modes is followed by a single blank line. # The whole block is followed by an additional blank line. line = inputfile.next() while line.strip(): if line[1:25].isspace(): numbers = map(int, line.split()[::2]) vibsyms = line.split()[1::2] if line[1:12] == "Wavenumbers": vibfreqs = map(float, line.strip().split()[2:]) if line[1:21] == "Intensities [km/mol]": vibirs = map(float, line.strip().split()[2:]) # There should always by 3xnatom displacement rows. if line[1:11].isspace() and line[13:25].strip().isdigit(): # There are a maximum of 5 modes per line. nmodes = len(line.split())-1 vibdisps = [] for i in range(nmodes): vibdisps.append([]) for n in range(self.natom): vibdisps[i].append([]) for i in range(nmodes): disp = float(line.split()[i+1]) vibdisps[i][0].append(disp) for i in range(self.natom*3 - 1): line = inputfile.next() iatom = (i+1)/3 for i in range(nmodes): disp = float(line.split()[i+1]) vibdisps[i][iatom].append(disp) line = inputfile.next() if not line.strip(): if not hasattr(self, "vibfreqs"): self.vibfreqs = [] if not hasattr(self, "vibsyms"): self.vibsyms = [] if not hasattr(self, "vibirs") and "vibirs" in dir(): self.vibirs = [] if not hasattr(self, "vibdisps") and "vibdisps" in dir(): self.vibdisps = [] if not islow: self.vibfreqs.extend(vibfreqs) self.vibsyms.extend(vibsyms) if "vibirs" in dir(): self.vibirs.extend(vibirs) if "vibdisps" in dir(): self.vibdisps.extend(vibdisps) else: nonzero = [f > 0 for f in vibfreqs] vibfreqs = [f for f in vibfreqs if f > 0] self.vibfreqs = vibfreqs + self.vibfreqs vibsyms = [vibsyms[i] for i in range(len(vibsyms)) if nonzero[i]] self.vibsyms = vibsyms + self.vibsyms if "vibirs" in dir(): vibirs = [vibirs[i] for i in range(len(vibirs)) if nonzero[i]] self.vibirs = vibirs + self.vibirs if "vibdisps" in dir(): vibdisps = [vibdisps[i] for i in range(len(vibdisps)) if nonzero[i]] self.vibdisps = vibdisps + self.vibdisps line = inputfile.next() if line[1:16] == "Force Constants": self.logger.info("Creating attribute hessian") self.hessian = [] line = inputfile.next() hess = [] tmp = [] while line.strip(): try: map(float, line.strip().split()[2:]) except: line = inputfile.next() line.strip().split()[1:] hess.extend([map(float, line.strip().split()[1:])]) line = inputfile.next() lig = 0 while (lig==0) or (len(hess[0]) > 1): tmp.append(hess.pop(0)) lig += 1 k = 5 while len(hess) != 0: tmp[k] += hess.pop(0) k += 1 if (len(tmp[k-1]) == lig): break if k >= lig: k = len(tmp[-1]) for l in tmp: self.hessian += l if line[1:14] == "Atomic Masses" and hasattr(self,"hessian"): line = inputfile.next() self.amass = map(float, line.strip().split()[2:]) while line.strip(): line = inputfile.next() self.amass += map(float, line.strip().split()[2:]) if __name__ == "__main__": import doctest, molproparser doctest.testmod(molproparser, verbose=False) cclib-1.1/src/cclib/parser/ccopen.py0000664000175000017500000000630612106006155017326 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2009, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 992 $" import types import logfileparser import adfparser import gamessparser import gamessukparser import gaussianparser import jaguarparser import molproparser import orcaparser def ccopen(source, *args, **kargs): """Guess the identity of a particular log file and return an instance of it. Inputs: source - a single logfile, a list of logfiles, or an input stream Returns: one of ADF, GAMESS, GAMESS UK, Gaussian, Jaguar, Molpro, ORCA, or None (if it cannot figure it out or the file does not exist). """ filetype = None # Try to open the logfile(s), using openlogfile. if isinstance(source, types.StringTypes) or \ isinstance(source, list) and all([isinstance(s, types.StringTypes) for s in source]): try: inputfile = logfileparser.openlogfile(source) except IOError, (errno, strerror): print "I/O error %s (%s): %s" % (errno, source, strerror) return None isstream = False elif hasattr(source, "read"): inputfile = source isstream = True else: raise ValueError # Read through the logfile(s) and search for a clue. for line in inputfile: if line.find("Amsterdam Density Functional") >= 0: filetype = adfparser.ADF break # Don't break in this case as it may be a GAMESS-UK file. elif line.find("GAMESS") >= 0: filetype = gamessparser.GAMESS # This can break, since it is non-GAMESS-UK specific. elif line.find("GAMESS VERSION") >= 0: filetype = gamessparser.GAMESS break elif line.find("G A M E S S - U K") >= 0: filetype = gamessukparser.GAMESSUK break elif line.find("Gaussian, Inc.") >= 0: filetype = gaussianparser.Gaussian break elif line.find("Jaguar") >= 0: filetype = jaguarparser.Jaguar break elif line.find("PROGRAM SYSTEM MOLPRO") >= 0: filetype = molproparser.Molpro break # Molpro log files don't have the line above. Set this only if # nothing else is detected, and notice it can be overwritten, # since it does not break the loop. elif line[0:8] == "1PROGRAM" and not filetype: filetype = molproparser.Molpro elif line.find("O R C A") >= 0: filetype = orcaparser.ORCA break # Need to close file before creating a instance. if not isstream: inputfile.close() # Return an instance of the chosen class. try: return filetype(source, *args, **kargs) except TypeError: print "Log file type not identified." raise cclib-1.1/src/cclib/parser/gaussianparser.py0000664000175000017500000014762112106006155021114 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1026 $" import re import numpy import logfileparser import utils class Gaussian(logfileparser.Logfile): """A Gaussian 98/03 log file.""" def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(Gaussian, self).__init__(logname="Gaussian", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "Gaussian log file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'Gaussian("%s")' % (self.filename) def normalisesym(self, label): """Use standard symmetry labels instead of Gaussian labels. To normalise: (1) If label is one of [SG, PI, PHI, DLTA], replace by [sigma, pi, phi, delta] (2) replace any G or U by their lowercase equivalent >>> sym = Gaussian("dummyfile").normalisesym >>> labels = ['A1', 'AG', 'A1G', "SG", "PI", "PHI", "DLTA", 'DLTU', 'SGG'] >>> map(sym, labels) ['A1', 'Ag', 'A1g', 'sigma', 'pi', 'phi', 'delta', 'delta.u', 'sigma.g'] """ # note: DLT must come after DLTA greek = [('SG', 'sigma'), ('PI', 'pi'), ('PHI', 'phi'), ('DLTA', 'delta'), ('DLT', 'delta')] for k, v in greek: if label.startswith(k): tmp = label[len(k):] label = v if tmp: label = v + "." + tmp ans = label.replace("U", "u").replace("G", "g") return ans def before_parsing(self): # Used to index self.scftargets[]. SCFRMS, SCFMAX, SCFENERGY = range(3) # Flag that indicates whether it has reached the end of a geoopt. self.optfinished = False # Flag for identifying Coupled Cluster runs. self.coupledcluster = False # Fragment number for counterpoise or fragment guess calculations # (normally zero). self.counterpoise = 0 # Flag for identifying ONIOM calculations. self.oniom = False def after_parsing(self): # Correct the percent values in the etsecs in the case of # a restricted calculation. The following has the # effect of including each transition twice. if hasattr(self, "etsecs") and len(self.homos) == 1: new_etsecs = [[(x[0], x[1], x[2] * numpy.sqrt(2)) for x in etsec] for etsec in self.etsecs] self.etsecs = new_etsecs if hasattr(self, "scanenergies"): self.scancoords = [] self.scancoords = self.atomcoords if (hasattr(self, 'enthaply') and hasattr(self, 'temperature') and hasattr(self, 'freeenergy')): self.entropy = (self.enthaply - self.freeenergy)/self.temperature def extract(self, inputfile, line): """Extract information from the file object inputfile.""" #Extract PES scan data #Summary of the potential surface scan: # N A SCF #---- --------- ----------- # 1 109.0000 -76.43373 # 2 119.0000 -76.43011 # 3 129.0000 -76.42311 # 4 139.0000 -76.41398 # 5 149.0000 -76.40420 # 6 159.0000 -76.39541 # 7 169.0000 -76.38916 # 8 179.0000 -76.38664 # 9 189.0000 -76.38833 # 10 199.0000 -76.39391 # 11 209.0000 -76.40231 #---- --------- ----------- if "Summary of the potential surface scan:" in line: scanenergies = [] scanparm = [] colmnames = inputfile.next() hyphens = inputfile.next() line = inputfile.next() while line != hyphens: broken = line.split() scanenergies.append(float(broken[-1])) scanparm.append(map(float, broken[1:-1])) line = inputfile.next() if not hasattr(self, "scanenergies"): self.scanenergies = [] self.scanenergies = scanenergies if not hasattr(self, "scanparm"): self.scanparm = [] self.scanparm = scanparm if not hasattr(self, "scannames"): self.scannames = colmnames.split()[1:-1] #Extract Thermochemistry #Temperature 298.150 Kelvin. Pressure 1.00000 Atm. #Zero-point correction= 0.342233 (Hartree/ #Thermal correction to Energy= 0. #Thermal correction to Enthalpy= 0. #Thermal correction to Gibbs Free Energy= 0.302940 #Sum of electronic and zero-point Energies= -563.649744 #Sum of electronic and thermal Energies= -563.636699 #Sum of electronic and thermal Enthalpies= -563.635755 #Sum of electronic and thermal Free Energies= -563.689037 if "Sum of electronic and thermal Enthalpies" in line: if not hasattr(self, 'enthaply'): self.enthaply = float(line.split()[6]) if "Sum of electronic and thermal Free Energies=" in line: if not hasattr(self, 'freeenergy'): self.freeenergy = float(line.split()[7]) if line[1:12] == "Temperature": if not hasattr(self, 'temperature'): self.temperature = float(line.split()[1]) # Number of atoms. if line[1:8] == "NAtoms=": self.updateprogress(inputfile, "Attributes", self.fupdate) natom = int(line.split()[1]) if not hasattr(self, "natom"): self.natom = natom # Catch message about completed optimization. if line[1:23] == "Optimization completed": self.optfinished = True self.optdone = True # Extract the atomic numbers and coordinates from the input orientation, # in the event the standard orientation isn't available. if not self.optfinished and line.find("Input orientation") > -1 or line.find("Z-Matrix orientation") > -1: # If this is a counterpoise calculation, this output means that # the supermolecule is now being considered, so we can set: self.counterpoise = 0 self.updateprogress(inputfile, "Attributes", self.cupdate) if not hasattr(self, "inputcoords"): self.inputcoords = [] self.inputatoms = [] hyphens = inputfile.next() colmNames = inputfile.next() colmNames = inputfile.next() hyphens = inputfile.next() atomcoords = [] line = inputfile.next() while line != hyphens: broken = line.split() self.inputatoms.append(int(broken[1])) atomcoords.append(map(float, broken[3:6])) line = inputfile.next() self.inputcoords.append(atomcoords) if not hasattr(self, "atomnos"): self.atomnos = numpy.array(self.inputatoms, 'i') self.natom = len(self.atomnos) # Extract the atomic masses. # Typical section: # Isotopes and Nuclear Properties: #(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) # in nuclear magnetons) # # Atom 1 2 3 4 5 6 7 8 9 10 # IAtWgt= 12 12 12 12 12 1 1 1 12 12 # AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 # NucSpn= 0 0 0 0 0 1 1 1 0 0 # AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 # NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 # NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 # ... with blank lines dividing blocks of ten, and Leave Link 101 at the end. # This is generally parsed before coordinates, so atomnos is not defined. # Note that in Gaussian03 the comments are not there yet and the labels are different. if line.strip() == "Isotopes and Nuclear Properties:": if not hasattr(self, "atommasses"): self.atommasses = [] line = inputfile.next() while line[1:16] != "Leave Link 101": if line[1:8] == "AtmWgt=": self.atommasses.extend(map(float, line.split()[1:])) line = inputfile.next() # Extract the atomic numbers and coordinates of the atoms. if not self.optfinished and line.strip() == "Standard orientation:": self.updateprogress(inputfile, "Attributes", self.cupdate) # If this is a counterpoise calculation, this output means that # the supermolecule is now being considered, so we can set: self.counterpoise = 0 if not hasattr(self, "atomcoords"): self.atomcoords = [] hyphens = inputfile.next() colmNames = inputfile.next() colmNames = inputfile.next() hyphens = inputfile.next() atomnos = [] atomcoords = [] line = inputfile.next() while line != hyphens: broken = line.split() atomnos.append(int(broken[1])) atomcoords.append(map(float, broken[-3:])) line = inputfile.next() self.atomcoords.append(atomcoords) if not hasattr(self, "natom"): self.atomnos = numpy.array(atomnos, 'i') self.natom = len(self.atomnos) # make sure atomnos is added for the case where natom has already been set elif not hasattr(self, "atomnos"): self.atomnos = numpy.array(atomnos, 'i') # Find the targets for SCF convergence (QM calcs). if line[1:44] == 'Requested convergence on RMS density matrix': if not hasattr(self, "scftargets"): self.scftargets = [] # The following can happen with ONIOM which are mixed SCF # and semi-empirical if type(self.scftargets) == type(numpy.array([])): self.scftargets = [] scftargets = [] # The RMS density matrix. scftargets.append(self.float(line.split('=')[1].split()[0])) line = inputfile.next() # The MAX density matrix. scftargets.append(self.float(line.strip().split('=')[1][:-1])) line = inputfile.next() # For G03, there's also the energy (not for G98). if line[1:10] == "Requested": scftargets.append(self.float(line.strip().split('=')[1][:-1])) self.scftargets.append(scftargets) # Extract SCF convergence information (QM calcs). if line[1:10] == 'Cycle 1': if not hasattr(self, "scfvalues"): self.scfvalues = [] scfvalues = [] line = inputfile.next() while line.find("SCF Done") == -1: self.updateprogress(inputfile, "QM convergence", self.fupdate) if line.find(' E=') == 0: self.logger.debug(line) # RMSDP=3.74D-06 MaxDP=7.27D-05 DE=-1.73D-07 OVMax= 3.67D-05 # or # RMSDP=1.13D-05 MaxDP=1.08D-04 OVMax= 1.66D-04 if line.find(" RMSDP") == 0: parts = line.split() newlist = [self.float(x.split('=')[1]) for x in parts[0:2]] energy = 1.0 if len(parts) > 4: energy = parts[2].split('=')[1] if energy == "": energy = self.float(parts[3]) else: energy = self.float(energy) if len(self.scftargets[0]) == 3: # Only add the energy if it's a target criteria newlist.append(energy) scfvalues.append(newlist) try: line = inputfile.next() # May be interupted by EOF. except StopIteration: break self.scfvalues.append(scfvalues) # Extract SCF convergence information (AM1 calcs). if line[1:4] == 'It=': self.scftargets = numpy.array([1E-7], "d") # This is the target value for the rms self.scfvalues = [[]] line = inputfile.next() while line.find(" Energy") == -1: if self.progress: step = inputfile.tell() if step != oldstep: self.progress.update(step, "AM1 Convergence") oldstep = step if line[1:4] == "It=": parts = line.strip().split() self.scfvalues[0].append(self.float(parts[-1][:-1])) line = inputfile.next() # Note: this needs to follow the section where 'SCF Done' is used # to terminate a loop when extracting SCF convergence information. if line[1:9] == 'SCF Done': if not hasattr(self, "scfenergies"): self.scfenergies = [] self.scfenergies.append(utils.convertor(self.float(line.split()[4]), "hartree", "eV")) # gmagoon 5/27/09: added scfenergies reading for PM3 case # Example line: " Energy= -0.077520562724 NIter= 14." # See regression Gaussian03/QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out if line[1:8] == 'Energy=': if not hasattr(self, "scfenergies"): self.scfenergies = [] self.scfenergies.append(utils.convertor(self.float(line.split()[1]), "hartree", "eV")) # Total energies after Moller-Plesset corrections. # Second order correction is always first, so its first occurance # triggers creation of mpenergies (list of lists of energies). # Further MP2 corrections are appended as found. # # Example MP2 output line: # E2 = -0.9505918144D+00 EUMP2 = -0.28670924198852D+03 # Warning! this output line is subtly different for MP3/4/5 runs if "EUMP2" in line[27:34]: if not hasattr(self, "mpenergies"): self.mpenergies = [] self.mpenergies.append([]) mp2energy = self.float(line.split("=")[2]) self.mpenergies[-1].append(utils.convertor(mp2energy, "hartree", "eV")) # Example MP3 output line: # E3= -0.10518801D-01 EUMP3= -0.75012800924D+02 if line[34:39] == "EUMP3": mp3energy = self.float(line.split("=")[2]) self.mpenergies[-1].append(utils.convertor(mp3energy, "hartree", "eV")) # Example MP4 output lines: # E4(DQ)= -0.31002157D-02 UMP4(DQ)= -0.75015901139D+02 # E4(SDQ)= -0.32127241D-02 UMP4(SDQ)= -0.75016013648D+02 # E4(SDTQ)= -0.32671209D-02 UMP4(SDTQ)= -0.75016068045D+02 # Energy for most substitutions is used only (SDTQ by default) if line[34:42] == "UMP4(DQ)": mp4energy = self.float(line.split("=")[2]) line = inputfile.next() if line[34:43] == "UMP4(SDQ)": mp4energy = self.float(line.split("=")[2]) line = inputfile.next() if line[34:44] == "UMP4(SDTQ)": mp4energy = self.float(line.split("=")[2]) self.mpenergies[-1].append(utils.convertor(mp4energy, "hartree", "eV")) # Example MP5 output line: # DEMP5 = -0.11048812312D-02 MP5 = -0.75017172926D+02 if line[29:32] == "MP5": mp5energy = self.float(line.split("=")[2]) self.mpenergies[-1].append(utils.convertor(mp5energy, "hartree", "eV")) # Total energies after Coupled Cluster corrections. # Second order MBPT energies (MP2) are also calculated for these runs, # but the output is the same as when parsing for mpenergies. # Read the consecutive correlated energies # but append only the last one to ccenergies. # Only the highest level energy is appended - ex. CCSD(T), not CCSD. if line[1:10] == "DE(Corr)=" and line[27:35] == "E(CORR)=": self.ccenergy = self.float(line.split()[3]) if line[1:10] == "T5(CCSD)=": line = inputfile.next() if line[1:9] == "CCSD(T)=": self.ccenergy = self.float(line.split()[1]) if line[12:53] == "Population analysis using the SCF density": if hasattr(self, "ccenergy"): if not hasattr(self, "ccenergies"): self.ccenergies = [] self.ccenergies.append(utils.convertor(self.ccenergy, "hartree", "eV")) del self.ccenergy # Geometry convergence information. if line[49:59] == 'Converged?': if not hasattr(self, "geotargets"): self.geovalues = [] self.geotargets = numpy.array([0.0, 0.0, 0.0, 0.0], "d") newlist = [0]*4 for i in range(4): line = inputfile.next() self.logger.debug(line) parts = line.split() try: value = self.float(parts[2]) except ValueError: self.logger.error("Problem parsing the value for geometry optimisation: %s is not a number." % parts[2]) else: newlist[i] = value self.geotargets[i] = self.float(parts[3]) self.geovalues.append(newlist) # Gradients. # Read in the cartesian energy gradients (forces) from a block like this: # ------------------------------------------------------------------- # Center Atomic Forces (Hartrees/Bohr) # Number Number X Y Z # ------------------------------------------------------------------- # 1 1 -0.012534744 -0.021754635 -0.008346094 # 2 6 0.018984731 0.032948887 -0.038003451 # 3 1 -0.002133484 -0.006226040 0.023174772 # 4 1 -0.004316502 -0.004968213 0.023174772 # -2 -0.001830728 -0.000743108 -0.000196625 # ------------------------------------------------------------------ # # The "-2" line is for a dummy atom # # Then optimization is done in internal coordinates, Gaussian also # print the forces in internal coordinates, which can be produced from # the above. This block looks like this: # Variable Old X -DE/DX Delta X Delta X Delta X New X # (Linear) (Quad) (Total) # ch 2.05980 0.01260 0.00000 0.01134 0.01134 2.07114 # hch 1.75406 0.09547 0.00000 0.24861 0.24861 2.00267 # hchh 2.09614 0.01261 0.00000 0.16875 0.16875 2.26489 # Item Value Threshold Converged? if line[37:43] == "Forces": if not hasattr(self, "grads"): self.grads = [] header = inputfile.next() dashes = inputfile.next() line = inputfile.next() forces = [] while line != dashes: broken = line.split() Fx, Fy, Fz = broken[-3:] forces.append([float(Fx), float(Fy), float(Fz)]) line = inputfile.next() self.grads.append(forces) # Charge and multiplicity. # If counterpoise correction is used, multiple lines match. # The first one contains charge/multiplicity of the whole molecule.: # Charge = 0 Multiplicity = 1 in supermolecule # Charge = 0 Multiplicity = 1 in fragment 1. # Charge = 0 Multiplicity = 1 in fragment 2. if line[1:7] == 'Charge' and line.find("Multiplicity")>=0: regex = ".*=(.*)Mul.*=\s*-?(\d+).*" match = re.match(regex, line) assert match, "Something unusual about the line: '%s'" % line if not hasattr(self, "charge"): self.charge = int(match.groups()[0]) if not hasattr(self, "mult"): self.mult = int(match.groups()[1]) # Orbital symmetries. if line[1:20] == 'Orbital symmetries:' and not hasattr(self, "mosyms"): # For counterpoise fragments, skip these lines. if self.counterpoise != 0: return self.updateprogress(inputfile, "MO Symmetries", self.fupdate) self.mosyms = [[]] line = inputfile.next() unres = False if line.find("Alpha Orbitals") == 1: unres = True line = inputfile.next() i = 0 while len(line) > 18 and line[17] == '(': if line.find('Virtual') >= 0: self.homos = numpy.array([i-1], "i") # 'HOMO' indexes the HOMO in the arrays parts = line[17:].split() for x in parts: self.mosyms[0].append(self.normalisesym(x.strip('()'))) i += 1 line = inputfile.next() if unres: line = inputfile.next() # Repeat with beta orbital information i = 0 self.mosyms.append([]) while len(line) > 18 and line[17] == '(': if line.find('Virtual')>=0: # Here we consider beta # If there was also an alpha virtual orbital, # we will store two indices in the array # Otherwise there is no alpha virtual orbital, # only beta virtual orbitals, and we initialize # the array with one element. See the regression # QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out # donated by Gregory Magoon (gmagoon). if (hasattr(self, "homos")): # Extend the array to two elements # 'HOMO' indexes the HOMO in the arrays self.homos.resize([2]) self.homos[1] = i-1 else: # 'HOMO' indexes the HOMO in the arrays self.homos = numpy.array([i-1], "i") parts = line[17:].split() for x in parts: self.mosyms[1].append(self.normalisesym(x.strip('()'))) i += 1 line = inputfile.next() # Alpha/Beta electron eigenvalues. if line[1:6] == "Alpha" and line.find("eigenvalues") >= 0: # For counterpoise fragments, skip these lines. if self.counterpoise != 0: return # For ONIOM calcs, ignore this section in order to bypass assertion failure. if self.oniom: return self.updateprogress(inputfile, "Eigenvalues", self.fupdate) self.moenergies = [[]] HOMO = -2 while line.find('Alpha') == 1: if line.split()[1] == "virt." and HOMO == -2: # If there aren't any symmetries, this is a good way to find the HOMO. # Also, check for consistency if homos was already parsed. HOMO = len(self.moenergies[0])-1 if hasattr(self, "homos"): assert HOMO == self.homos[0] else: self.homos = numpy.array([HOMO], "i") # Convert to floats and append to moenergies, but sometimes Gaussian # doesn't print correctly so test for ValueError (bug 1756789). part = line[28:] i = 0 while i*10+4 < len(part): s = part[i*10:(i+1)*10] try: x = self.float(s) except ValueError: x = numpy.nan self.moenergies[0].append(utils.convertor(x, "hartree", "eV")) i += 1 line = inputfile.next() # If, at this point, self.homos is unset, then there were not # any alpha virtual orbitals if not hasattr(self, "homos"): HOMO = len(self.moenergies[0])-1 self.homos = numpy.array([HOMO], "i") if line.find('Beta') == 2: self.moenergies.append([]) HOMO = -2 while line.find('Beta') == 2: if line.split()[1] == "virt." and HOMO == -2: # If there aren't any symmetries, this is a good way to find the HOMO. # Also, check for consistency if homos was already parsed. HOMO = len(self.moenergies[1])-1 if len(self.homos) == 2: assert HOMO == self.homos[1] else: self.homos.resize([2]) self.homos[1] = HOMO part = line[28:] i = 0 while i*10+4 < len(part): x = part[i*10:(i+1)*10] self.moenergies[1].append(utils.convertor(self.float(x), "hartree", "eV")) i += 1 line = inputfile.next() self.moenergies = [numpy.array(x, "d") for x in self.moenergies] # Gaussian Rev <= B.0.3 (?) # AO basis set in the form of general basis input: # 1 0 # S 3 1.00 0.000000000000 # 0.7161683735D+02 0.1543289673D+00 # 0.1304509632D+02 0.5353281423D+00 # 0.3530512160D+01 0.4446345422D+00 # SP 3 1.00 0.000000000000 # 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 # 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 # 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 if line[1:16] == "AO basis set in": # For counterpoise fragment calcualtions, skip these lines. if self.counterpoise != 0: return self.gbasis = [] line = inputfile.next() while line.strip(): gbasis = [] line = inputfile.next() while line.find("*")<0: temp = line.split() symtype = temp[0] numgau = int(temp[1]) gau = [] for i in range(numgau): temp = map(self.float, inputfile.next().split()) gau.append(temp) for i, x in enumerate(symtype): newgau = [(z[0], z[i+1]) for z in gau] gbasis.append((x, newgau)) line = inputfile.next() # i.e. "****" or "SP ...." self.gbasis.append(gbasis) line = inputfile.next() # i.e. "20 0" or blank line # Start of the IR/Raman frequency section. # Caution is advised here, as additional frequency blocks # can be printed by Gaussian (with slightly different formats), # often doubling the information printed. # See, for a non-standard exmaple, regression Gaussian98/test_H2.log if line[1:14] == "Harmonic freq": self.updateprogress(inputfile, "Frequency Information", self.fupdate) removeold = False # The whole block should not have any blank lines. while line.strip() != "": # The line with indices if line[1:15].strip() == "" and line[15:22].strip().isdigit(): freqbase = int(line[15:22]) if freqbase == 1 and hasattr(self, 'vibfreqs'): # This is a reparse of this information removeold = True # Lines with symmetries and symm. indices begin with whitespace. if line[1:15].strip() == "" and not line[15:22].strip().isdigit(): if not hasattr(self, 'vibsyms'): self.vibsyms = [] syms = line.split() self.vibsyms.extend(syms) if line[1:15] == "Frequencies --": if not hasattr(self, 'vibfreqs'): self.vibfreqs = [] if removeold: # This is a reparse, so throw away the old info if hasattr(self, "vibsyms"): # We have already parsed the vibsyms so don't throw away! self.vibsyms = self.vibsyms[-len(line[15:].split()):] if hasattr(self, "vibirs"): self.vibirs = [] if hasattr(self, 'vibfreqs'): self.vibfreqs = [] if hasattr(self, 'vibramans'): self.vibramans = [] if hasattr(self, 'vibdisps'): self.vibdisps = [] removeold = False freqs = [self.float(f) for f in line[15:].split()] self.vibfreqs.extend(freqs) if line[1:15] == "IR Inten --": if not hasattr(self, 'vibirs'): self.vibirs = [] irs = [self.float(f) for f in line[15:].split()] self.vibirs.extend(irs) if line[1:15] == "Raman Activ --": if not hasattr(self, 'vibramans'): self.vibramans = [] ramans = [self.float(f) for f in line[15:].split()] self.vibramans.extend(ramans) # Block with displacement should start with this. if line.strip().split()[0:3] == ["Atom", "AN", "X"]: if not hasattr(self, 'vibdisps'): self.vibdisps = [] disps = [] for n in range(self.natom): line = inputfile.next() numbers = [float(s) for s in line[10:].split()] N = len(numbers) / 3 if not disps: for n in range(N): disps.append([]) for n in range(N): disps[n].append(numbers[3*n:3*n+3]) self.vibdisps.extend(disps) line = inputfile.next() # Below is the old code for the IR/Raman frequency block, can probably be removed. # while len(line[:15].split()) == 0: # self.logger.debug(line) # self.vibsyms.extend(line.split()) # Adding new symmetry # line = inputfile.next() # # Read in frequencies. # freqs = [self.float(f) for f in line.split()[2:]] # self.vibfreqs.extend(freqs) # line = inputfile.next() # line = inputfile.next() # line = inputfile.next() # irs = [self.float(f) for f in line.split()[3:]] # self.vibirs.extend(irs) # line = inputfile.next() # Either the header or a Raman line # if line.find("Raman") >= 0: # if not hasattr(self, "vibramans"): # self.vibramans = [] # ramans = [self.float(f) for f in line.split()[3:]] # self.vibramans.extend(ramans) # line = inputfile.next() # Depolar (P) # line = inputfile.next() # Depolar (U) # line = inputfile.next() # Header # line = inputfile.next() # First line of cartesian displacement vectors # p = [[], [], []] # while len(line[:15].split()) > 0: # # Store the cartesian displacement vectors # broken = map(float, line.strip().split()[2:]) # for i in range(0, len(broken), 3): # p[i/3].append(broken[i:i+3]) # line = inputfile.next() # self.vibdisps.extend(p[0:len(broken)/3]) # line = inputfile.next() # Should be the line with symmetries # self.vibfreqs = numpy.array(self.vibfreqs, "d") # self.vibirs = numpy.array(self.vibirs, "d") # self.vibdisps = numpy.array(self.vibdisps, "d") # if hasattr(self, "vibramans"): # self.vibramans = numpy.array(self.vibramans, "d") # Electronic transitions. if line[1:14] == "Excited State": if not hasattr(self, "etenergies"): self.etenergies = [] self.etoscs = [] self.etsyms = [] self.etsecs = [] # Need to deal with lines like: # (restricted calc) # Excited State 1: Singlet-BU 5.3351 eV 232.39 nm f=0.1695 # (unrestricted calc) (first excited state is 2!) # Excited State 2: ?Spin -A 0.1222 eV 10148.75 nm f=0.0000 # (Gaussian 09 ZINDO) # Excited State 1: Singlet-?Sym 2.5938 eV 478.01 nm f=0.0000 =0.000 p = re.compile(":(?P.*?)(?P-?\d*\.\d*) eV") groups = p.search(line).groups() self.etenergies.append(utils.convertor(self.float(groups[1]), "eV", "cm-1")) self.etoscs.append(self.float(line.split("f=")[-1].split()[0])) self.etsyms.append(groups[0].strip()) line = inputfile.next() p = re.compile("(\d+)") CIScontrib = [] while line.find(" ->") >= 0: # This is a contribution to the transition parts = line.split("->") self.logger.debug(parts) # Has to deal with lines like: # 32 -> 38 0.04990 # 35A -> 45A 0.01921 frommoindex = 0 # For restricted or alpha unrestricted fromMO = parts[0].strip() if fromMO[-1] == "B": frommoindex = 1 # For beta unrestricted fromMO = int(p.match(fromMO).group())-1 # subtract 1 so that it is an index into moenergies t = parts[1].split() tomoindex = 0 toMO = t[0] if toMO[-1] == "B": tomoindex = 1 toMO = int(p.match(toMO).group())-1 # subtract 1 so that it is an index into moenergies percent = self.float(t[1]) # For restricted calculations, the percentage will be corrected # after parsing (see after_parsing() above). CIScontrib.append([(fromMO, frommoindex), (toMO, tomoindex), percent]) line = inputfile.next() self.etsecs.append(CIScontrib) # Circular dichroism data (different for G03 vs G09) # G03 ## <0|r|b> * (Au), Rotatory Strengths (R) in ## cgs (10**-40 erg-esu-cm/Gauss) ## state X Y Z R(length) ## 1 0.0006 0.0096 -0.0082 -0.4568 ## 2 0.0251 -0.0025 0.0002 -5.3846 ## 3 0.0168 0.4204 -0.3707 -15.6580 ## 4 0.0721 0.9196 -0.9775 -3.3553 # G09 ## 1/2[<0|r|b>* + (<0|rxdel|b>*)*] ## Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) ## state XX YY ZZ R(length) R(au) ## 1 -0.3893 -6.7546 5.7736 -0.4568 -0.0010 ## 2 -17.7437 1.7335 -0.1435 -5.3845 -0.0114 ## 3 -11.8655 -297.2604 262.1519 -15.6580 -0.0332 if (line[1:52] == "<0|r|b> * (Au), Rotatory Strengths (R)" or line[1:50] == "1/2[<0|r|b>* + (<0|rxdel|b>*)*]"): self.etrotats = [] inputfile.next() # Units headers = inputfile.next() # Headers Ncolms = len(headers.split()) line = inputfile.next() parts = line.strip().split() while len(parts) == Ncolms: try: R = self.float(parts[4]) except ValueError: # nan or -nan if there is no first excited state # (for unrestricted calculations) pass else: self.etrotats.append(R) line = inputfile.next() temp = line.strip().split() parts = line.strip().split() self.etrotats = numpy.array(self.etrotats, "d") # Number of basis sets functions. # Has to deal with lines like: # NBasis = 434 NAE= 97 NBE= 97 NFC= 34 NFV= 0 # and... # NBasis = 148 MinDer = 0 MaxDer = 0 # Although the former is in every file, it doesn't occur before # the overlap matrix is printed. if line[1:7] == "NBasis" or line[4:10] == "NBasis": # For counterpoise fragment, skip these lines. if self.counterpoise != 0: return # For ONIOM calcs, ignore this section in order to bypass assertion failure. if self.oniom: return # If nbasis was already parsed, check if it changed. nbasis = int(line.split('=')[1].split()[0]) if hasattr(self, "nbasis"): assert nbasis == self.nbasis else: self.nbasis = nbasis # Number of linearly-independent basis sets. if line[1:7] == "NBsUse": # For counterpoise fragment, skip these lines. if self.counterpoise != 0: return # For ONIOM calcs, ignore this section in order to bypass assertion failure. if self.oniom: return nmo = int(line.split('=')[1].split()[0]) if hasattr(self, "nmo"): assert nmo == self.nmo else: self.nmo = nmo # For AM1 calculations, set nbasis by a second method, # as nmo may not always be explicitly stated. if line[7:22] == "basis functions, ": nbasis = int(line.split()[0]) if hasattr(self, "nbasis"): assert nbasis == self.nbasis else: self.nbasis = nbasis # Molecular orbital overlap matrix. # Has to deal with lines such as: # *** Overlap *** # ****** Overlap ****** # Note that Gaussian sometimes drops basis functions, # causing the overlap matrix as parsed below to not be # symmetric (which is a problem for population analyses, etc.) if line[1:4] == "***" and (line[5:12] == "Overlap" or line[8:15] == "Overlap"): # Ensure that this is the main calc and not a fragment if self.counterpoise != 0: return self.aooverlaps = numpy.zeros( (self.nbasis, self.nbasis), "d") # Overlap integrals for basis fn#1 are in aooverlaps[0] base = 0 colmNames = inputfile.next() while base < self.nbasis: self.updateprogress(inputfile, "Overlap", self.fupdate) for i in range(self.nbasis-base): # Fewer lines this time line = inputfile.next() parts = line.split() for j in range(len(parts)-1): # Some lines are longer than others k = float(parts[j+1].replace("D", "E")) self.aooverlaps[base+j, i+base] = k self.aooverlaps[i+base, base+j] = k base += 5 colmNames = inputfile.next() self.aooverlaps = numpy.array(self.aooverlaps, "d") # Molecular orbital coefficients (mocoeffs). # Essentially only produced for SCF calculations. # This is also the place where aonames and atombasis are parsed. if line[5:35] == "Molecular Orbital Coefficients" or line[5:41] == "Alpha Molecular Orbital Coefficients" or line[5:40] == "Beta Molecular Orbital Coefficients": # If counterpoise fragment, return without parsing orbital info if self.counterpoise != 0: return # Skip this for ONIOM calcs if self.oniom: return if line[5:40] == "Beta Molecular Orbital Coefficients": beta = True if self.popregular: return # This was continue before refactoring the parsers. #continue # Not going to extract mocoeffs # Need to add an extra array to self.mocoeffs self.mocoeffs.append(numpy.zeros((self.nmo, self.nbasis), "d")) else: beta = False self.aonames = [] self.atombasis = [] mocoeffs = [numpy.zeros((self.nmo, self.nbasis), "d")] base = 0 self.popregular = False for base in range(0, self.nmo, 5): self.updateprogress(inputfile, "Coefficients", self.fupdate) colmNames = inputfile.next() if not colmNames.split(): self.logger.warning("Molecular coefficients header found but no coefficients.") break; if base == 0 and int(colmNames.split()[0]) != 1: # Implies that this is a POP=REGULAR calculation # and so, only aonames (not mocoeffs) will be extracted self.popregular = True symmetries = inputfile.next() eigenvalues = inputfile.next() for i in range(self.nbasis): line = inputfile.next() if i == 0: # Find location of the start of the basis function name start_of_basis_fn_name = line.find(line.split()[3]) - 1 if base == 0 and not beta: # Just do this the first time 'round parts = line[:start_of_basis_fn_name].split() if len(parts) > 1: # New atom if i > 0: self.atombasis.append(atombasis) atombasis = [] atomname = "%s%s" % (parts[2], parts[1]) orbital = line[start_of_basis_fn_name:20].strip() self.aonames.append("%s_%s" % (atomname, orbital)) atombasis.append(i) part = line[21:].replace("D", "E").rstrip() temp = [] for j in range(0, len(part), 10): temp.append(float(part[j:j+10])) if beta: self.mocoeffs[1][base:base + len(part) / 10, i] = temp else: mocoeffs[0][base:base + len(part) / 10, i] = temp if base == 0 and not beta: # Do the last update of atombasis self.atombasis.append(atombasis) if self.popregular: # We now have aonames, so no need to continue break if not self.popregular and not beta: self.mocoeffs = mocoeffs # Natural Orbital Coefficients (nocoeffs) - alternative for mocoeffs. # Most extensively formed after CI calculations, but not only. # Like for mocoeffs, this is also where aonames and atombasis are parsed. if line[5:33] == "Natural Orbital Coefficients": self.aonames = [] self.atombasis = [] nocoeffs = numpy.zeros((self.nmo, self.nbasis), "d") base = 0 self.popregular = False for base in range(0, self.nmo, 5): self.updateprogress(inputfile, "Coefficients", self.fupdate) colmNames = inputfile.next() if base == 0 and int(colmNames.split()[0]) != 1: # Implies that this is a POP=REGULAR calculation # and so, only aonames (not mocoeffs) will be extracted self.popregular = True # No symmetry line for natural orbitals. # symmetries = inputfile.next() eigenvalues = inputfile.next() for i in range(self.nbasis): line = inputfile.next() # Just do this the first time 'round. if base == 0: # Changed below from :12 to :11 to deal with Elmar Neumann's example. parts = line[:11].split() # New atom. if len(parts) > 1: if i > 0: self.atombasis.append(atombasis) atombasis = [] atomname = "%s%s" % (parts[2], parts[1]) orbital = line[11:20].strip() self.aonames.append("%s_%s" % (atomname, orbital)) atombasis.append(i) part = line[21:].replace("D", "E").rstrip() temp = [] for j in range(0, len(part), 10): temp.append(float(part[j:j+10])) nocoeffs[base:base + len(part) / 10, i] = temp # Do the last update of atombasis. if base == 0: self.atombasis.append(atombasis) # We now have aonames, so no need to continue. if self.popregular: break if not self.popregular: self.nocoeffs = nocoeffs # For FREQ=Anharm, extract anharmonicity constants if line[1:40] == "X matrix of Anharmonic Constants (cm-1)": Nvibs = len(self.vibfreqs) self.vibanharms = numpy.zeros( (Nvibs, Nvibs), "d") base = 0 colmNames = inputfile.next() while base < Nvibs: for i in range(Nvibs-base): # Fewer lines this time line = inputfile.next() parts = line.split() for j in range(len(parts)-1): # Some lines are longer than others k = float(parts[j+1].replace("D", "E")) self.vibanharms[base+j, i+base] = k self.vibanharms[i+base, base+j] = k base += 5 colmNames = inputfile.next() # Pseudopotential charges. if line.find("Pseudopotential Parameters") > -1: dashes = inputfile.next() label1 = inputfile.next() label2 = inputfile.next() dashes = inputfile.next() line = inputfile.next() if line.find("Centers:") < 0: return # This was continue before parser refactoring. # continue # Needs to handle code like the following: # # Center Atomic Valence Angular Power Coordinates # Number Number Electrons Momentum of R Exponent Coefficient X Y Z # =================================================================================================================================== # Centers: 1 # Centers: 16 # Centers: 21 24 # Centers: 99100101102 # 1 44 16 -4.012684 -0.696698 0.006750 # F and up # 0 554.3796303 -0.05152700 centers = [] while line.find("Centers:") >= 0: temp = line[10:] for i in range(0, len(temp)-3, 3): centers.append(int(temp[i:i+3])) line = inputfile.next() centers.sort() # Not always in increasing order self.coreelectrons = numpy.zeros(self.natom, "i") for center in centers: front = line[:10].strip() while not (front and int(front) == center): line = inputfile.next() front = line[:10].strip() info = line.split() self.coreelectrons[center-1] = int(info[1]) - int(info[2]) line = inputfile.next() # This will be printed for counterpoise calcualtions only. # To prevent crashing, we need to know which fragment is being considered. # Other information is also printed in lines that start like this. if line[1:14] == 'Counterpoise:': if line[42:50] == "fragment": self.counterpoise = int(line[51:54]) # This will be printed only during ONIOM calcs; use it to set a flag # that will allow assertion failures to be bypassed in the code. if line[1:7] == "ONIOM:": self.oniom = True if (line[1:24] == "Mulliken atomic charges" or line[1:22] == "Lowdin Atomic Charges"): if not hasattr(self, "atomcharges"): self.atomcharges = {} ones = inputfile.next() charges = [] nline = inputfile.next() while not "Sum of" in nline: charges.append(float(nline.split()[2])) nline = inputfile.next() if "Mulliken" in line: self.atomcharges["mulliken"] = charges else: self.atomcharges["lowdin"] = charges if __name__ == "__main__": import doctest, gaussianparser, sys if len(sys.argv) == 1: doctest.testmod(gaussianparser, verbose=False) if len(sys.argv) >= 2: parser = gaussianparser.Gaussian(sys.argv[1]) data = parser.parse() if len(sys.argv) > 2: for i in range(len(sys.argv[2:])): if hasattr(data, sys.argv[2 + i]): print getattr(data, sys.argv[2 + i]) cclib-1.1/src/cclib/parser/gamessukparser.py0000664000175000017500000006147512106006155021123 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1031 $" import re import numpy import logfileparser import utils class GAMESSUK(logfileparser.Logfile): """A GAMESS UK log file""" SCFRMS, SCFMAX, SCFENERGY = range(3) # Used to index self.scftargets[] def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(GAMESSUK, self).__init__(logname="GAMESSUK", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "GAMESS UK log file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'GAMESSUK("%s")' % (self.filename) def normalisesym(self, label): """Use standard symmetry labels instead of GAMESS UK labels. >>> t = GAMESSUK("dummyfile.txt") >>> labels = ['a', 'a1', 'ag', "a'", 'a"', "a''", "a1''", 'a1"'] >>> labels.extend(["e1+", "e1-"]) >>> answer = [t.normalisesym(x) for x in labels] >>> answer ['A', 'A1', 'Ag', "A'", 'A"', 'A"', 'A1"', 'A1"', 'E1', 'E1'] """ label = label.replace("''", '"').replace("+", "").replace("-", "") ans = label[0].upper() + label[1:] return ans def before_parsing(self): # This will be used to detect the first set of "nuclear coordinates" in # a geometry-optimization self.firstnuccoords = True # used for determining whether to add a second mosyms, etc. self.betamosyms = self.betamoenergies = self.betamocoeffs = False def extract(self, inputfile, line): """Extract information from the file object inputfile.""" if line[1:22] == "total number of atoms": if not hasattr(self, "natom"): self.natom = int(line.split()[-1]) if line[3:44] == "convergence threshold in optimization run": # Assuming that this is only found in the case of OPTXYZ # (i.e. an optimization in Cartesian coordinates) self.geotargets = [float(line.split()[-2])] if line[32:61] == "largest component of gradient": # This is the geotarget in the case of OPTXYZ if not hasattr(self, "geovalues"): self.geovalues = [] self.geovalues.append([float(line.split()[4])]) if line[37:49] == "convergence?": # Get the geovalues and geotargets for OPTIMIZE if not hasattr(self, "geovalues"): self.geovalues = [] self.geotargets = [] geotargets = [] geovalues = [] for i in range(4): temp = line.split() geovalues.append(float(temp[2])) if not self.geotargets: geotargets.append(float(temp[-2])) line = inputfile.next() self.geovalues.append(geovalues) if not self.geotargets: self.geotargets = geotargets if line[40:58] == "molecular geometry": # Only one set of atomcoords is taken from this section # For geo-opts, more coordinates are taken from the "nuclear coordinates" if not hasattr(self, "atomcoords"): self.atomcoords = [] self.atomnos = [] stop = " "*9 + "*"*79 line = inputfile.next() while not line.startswith(stop): line = inputfile.next() line = inputfile.next() while not line.startswith(stop): line = inputfile.next() empty = inputfile.next() atomcoords = [] empty = inputfile.next() while not empty.startswith(stop): line = inputfile.next().split() # the coordinate data atomcoords.append(map(float, line[3:6])) self.atomnos.append(int(round(float(line[2])))) while line != empty: line = inputfile.next() # at this point, line is an empty line, right after # 1 or more lines containing basis set information empty = inputfile.next() # empty is either a row of asterisks or the empty line # before the row of coordinate data self.atomcoords.append(atomcoords) self.atomnos = numpy.array(self.atomnos, "i") if line[40:59] == "nuclear coordinates": # We need not remember the first geometry in the geo-opt as this will # be recorded already, in the "molecular geometry" section # (note: single-point calculations have no "nuclear coordinates" only # "molecular geometry") if self.progress: self.updateprogress(inputfile, "Coordinates") if self.firstnuccoords: self.firstnuccoords = False return # This was continue (in loop) before parser refactoring. # continue if not hasattr(self, "atomcoords"): self.atomcoords = [] self.atomnos = [] asterisk = inputfile.next() blank = inputfile.next() colmname = inputfile.next() equals = inputfile.next() atomcoords = [] atomnos = [] line = inputfile.next() while line != equals: temp = line.strip().split() atomcoords.append([utils.convertor(float(x), "bohr", "Angstrom") for x in temp[0:3]]) if not hasattr(self, "atomnos") or len(self.atomnos) == 0: atomnos.append(int(float(temp[3]))) line = inputfile.next() self.atomcoords.append(atomcoords) if not hasattr(self, "atomnos") or len(self.atomnos) == 0: self.atomnos = atomnos if line[1:32] == "total number of basis functions": self.nbasis = int(line.split()[-1]) while line.find("charge of molecule")<0: line = inputfile.next() self.charge = int(line.split()[-1]) self.mult = int(inputfile.next().split()[-1]) alpha = int(inputfile.next().split()[-1])-1 beta = int(inputfile.next().split()[-1])-1 if self.mult == 1: self.homos = numpy.array([alpha], "i") else: self.homos = numpy.array([alpha, beta], "i") if line[37:69] == "s-matrix over gaussian basis set": self.aooverlaps = numpy.zeros((self.nbasis, self.nbasis), "d") minus = inputfile.next() blank = inputfile.next() i = 0 while i < self.nbasis: if self.progress: self.updateprogress(inputfile, "Overlap") blank = inputfile.next() blank = inputfile.next() header = inputfile.next() blank = inputfile.next() blank = inputfile.next() for j in range(self.nbasis): temp = map(float, inputfile.next().split()[1:]) self.aooverlaps[j,(0+i):(len(temp)+i)] = temp i += len(temp) if line[18:43] == 'EFFECTIVE CORE POTENTIALS': self.coreelectrons = numpy.zeros(self.natom, 'i') asterisk = inputfile.next() line = inputfile.next() while line[15:46] != "*"*31: if line.find("for atoms ...")>=0: atomindex = [] line = inputfile.next() while line.find("core charge")<0: broken = line.split() atomindex.extend([int(x.split("-")[0]) for x in broken]) line = inputfile.next() charge = float(line.split()[4]) for idx in atomindex: self.coreelectrons[idx-1] = self.atomnos[idx-1] - charge line = inputfile.next() if line[3:27] == "Wavefunction convergence": self.scftarget = float(line.split()[-2]) self.scftargets = [] if line[11:22] == "normal mode": if not hasattr(self, "vibfreqs"): self.vibfreqs = [] self.vibirs = [] units = inputfile.next() xyz = inputfile.next() equals = inputfile.next() line = inputfile.next() while line != equals: temp = line.split() self.vibfreqs.append(float(temp[1])) self.vibirs.append(float(temp[-2])) line = inputfile.next() # Use the length of the vibdisps to figure out # how many rotations and translations to remove self.vibfreqs = self.vibfreqs[-len(self.vibdisps):] self.vibirs = self.vibirs[-len(self.vibdisps):] if line[44:73] == "normalised normal coordinates": self.vibdisps = [] equals = inputfile.next() blank = inputfile.next() blank = inputfile.next() freqnum = inputfile.next() while freqnum.find("=")<0: blank = inputfile.next() equals = inputfile.next() freqs = inputfile.next() equals = inputfile.next() blank = inputfile.next() header = inputfile.next() equals = inputfile.next() p = [ [] for x in range(9) ] for i in range(len(self.atomnos)): brokenx = map(float, inputfile.next()[25:].split()) brokeny = map(float, inputfile.next()[25:].split()) brokenz = map(float, inputfile.next()[25:].split()) for j, x in enumerate(zip(brokenx, brokeny, brokenz)): p[j].append(x) self.vibdisps.extend(p) blank = inputfile.next() blank = inputfile.next() freqnum = inputfile.next() if line[26:36] == "raman data": self.vibramans = [] stars = inputfile.next() blank = inputfile.next() header = inputfile.next() blank = inputfile.next() line = inputfile.next() while line[1] != "*": self.vibramans.append(float(line.split()[3])) blank = inputfile.next() line = inputfile.next() # Use the length of the vibdisps to figure out # how many rotations and translations to remove self.vibramans = self.vibramans[-len(self.vibdisps):] if line[3:11] == "SCF TYPE": self.scftype = line.split()[-2] assert self.scftype in ['rhf', 'uhf', 'gvb'], "%s not one of 'rhf', 'uhf' or 'gvb'" % self.scftype if line[15:31] == "convergence data": if not hasattr(self, "scfvalues"): self.scfvalues = [] self.scftargets.append([self.scftarget]) # Assuming it does not change over time while line[1:10] != "="*9: line = inputfile.next() line = inputfile.next() tester = line.find("tester") # Can be in a different place depending assert tester >= 0 while line[1:10] != "="*9: # May be two or three lines (unres) line = inputfile.next() scfvalues = [] line = inputfile.next() while line.strip(): if line[2:6] != "****": # e.g. **** recalulation of fock matrix on iteration 4 (examples/chap12/pyridine.out) scfvalues.append([float(line[tester-5:tester+6])]) line = inputfile.next() self.scfvalues.append(scfvalues) if line[10:22] == "total energy" and len(line.split()) == 3: if not hasattr(self, "scfenergies"): self.scfenergies = [] scfenergy = utils.convertor(float(line.split()[-1]), "hartree", "eV") self.scfenergies.append(scfenergy) # Total energies after Moller-Plesset corrections # Second order correction is always first, so its first occurance # triggers creation of mpenergies (list of lists of energies) # Further corrections are appended as found # Note: GAMESS-UK sometimes prints only the corrections, # so they must be added to the last value of scfenergies if line[10:32] == "mp2 correlation energy" or \ line[10:42] == "second order perturbation energy": if not hasattr(self, "mpenergies"): self.mpenergies = [] self.mpenergies.append([]) self.mp2correction = self.float(line.split()[-1]) self.mp2energy = self.scfenergies[-1] + self.mp2correction self.mpenergies[-1].append(utils.convertor(self.mp2energy, "hartree", "eV")) if line[10:41] == "third order perturbation energy": self.mp3correction = self.float(line.split()[-1]) self.mp3energy = self.mp2energy + self.mp3correction self.mpenergies[-1].append(utils.convertor(self.mp3energy, "hartree", "eV")) if line[40:59] == "molecular basis set": self.gbasis = [] line = inputfile.next() while line.find("contraction coefficients")<0: line = inputfile.next() equals = inputfile.next() blank = inputfile.next() atomname = inputfile.next() basisregexp = re.compile("\d*(\D+)") # Get everything after any digits shellcounter = 1 while line != equals: gbasis = [] # Stores basis sets on one atom blank = inputfile.next() blank = inputfile.next() line = inputfile.next() shellno = int(line.split()[0]) shellgap = shellno - shellcounter shellsize = 0 while len(line.split())!=1 and line!=equals: if line.split(): shellsize += 1 coeff = {} # coefficients and symmetries for a block of rows while line.strip() and line!=equals: temp = line.strip().split() # temp[1] may be either like (a) "1s" and "1sp", or (b) "s" and "sp" # See GAMESS-UK 7.0 distribution/examples/chap12/pyridine2_21m10r.out # for an example of the latter sym = basisregexp.match(temp[1]).groups()[0] assert sym in ['s', 'p', 'd', 'f', 'sp'], "'%s' not a recognized symmetry" % sym if sym == "sp": coeff.setdefault("S", []).append( (float(temp[3]), float(temp[6])) ) coeff.setdefault("P", []).append( (float(temp[3]), float(temp[10])) ) else: coeff.setdefault(sym.upper(), []).append( (float(temp[3]), float(temp[6])) ) line = inputfile.next() # either a blank or a continuation of the block if coeff: if sym == "sp": gbasis.append( ('S', coeff['S'])) gbasis.append( ('P', coeff['P'])) else: gbasis.append( (sym.upper(), coeff[sym.upper()])) if line == equals: continue line = inputfile.next() # either the start of the next block or the start of a new atom or # the end of the basis function section (signified by a line of equals) numtoadd = 1 + (shellgap / shellsize) shellcounter = shellno + shellsize for x in range(numtoadd): self.gbasis.append(gbasis) if line[50:70] == "----- beta set -----": self.betamosyms = True self.betamoenergies = True self.betamocoeffs = True # betamosyms will be turned off in the next # SYMMETRY ASSIGNMENT section if line[31:50] == "SYMMETRY ASSIGNMENT": if not hasattr(self, "mosyms"): self.mosyms = [] multiple = {'a':1, 'b':1, 'e':2, 't':3, 'g':4, 'h':5} equals = inputfile.next() line = inputfile.next() while line != equals: # There may be one or two lines of title (compare mg10.out and duhf_1.out) line = inputfile.next() mosyms = [] line = inputfile.next() while line != equals: temp = line[25:30].strip() if temp[-1] == '?': # e.g. e? or t? or g? (see example/chap12/na7mg_uhf.out) # for two As, an A and an E, and two Es of the same energy respectively. t = line[91:].strip().split() for i in range(1, len(t), 2): for j in range(multiple[t[i][0]]): # add twice for 'e', etc. mosyms.append(self.normalisesym(t[i])) else: for j in range(multiple[temp[0]]): mosyms.append(self.normalisesym(temp)) # add twice for 'e', etc. line = inputfile.next() assert len(mosyms) == self.nmo, "mosyms: %d but nmo: %d" % (len(mosyms), self.nmo) if self.betamosyms: # Only append if beta (otherwise with IPRINT SCF # it will add mosyms for every step of a geo opt) self.mosyms.append(mosyms) self.betamosyms = False elif self.scftype == 'gvb': # gvb has alpha and beta orbitals but they are identical self.mosysms = [mosyms, mosyms] else: self.mosyms = [mosyms] if line[50:62] == "eigenvectors": # Mocoeffs...can get evalues from here too # (only if using FORMAT HIGH though will they all be present) if not hasattr(self, "mocoeffs"): self.aonames = [] aonames = [] minus = inputfile.next() mocoeffs = numpy.zeros( (self.nmo, self.nbasis), "d") readatombasis = False if not hasattr(self, "atombasis"): self.atombasis = [] for i in range(self.natom): self.atombasis.append([]) readatombasis = True blank = inputfile.next() blank = inputfile.next() evalues = inputfile.next() p = re.compile(r"\d+\s+(\d+)\s*(\w+) (\w+)") oldatomname = "DUMMY VALUE" mo = 0 while mo < self.nmo: if self.progress: self.updateprogress(inputfile, "Coefficients") blank = inputfile.next() blank = inputfile.next() nums = inputfile.next() blank = inputfile.next() blank = inputfile.next() for basis in range(self.nbasis): line = inputfile.next() # Fill atombasis only first time around. if readatombasis: orbno = int(line[1:5])-1 atomno = int(line[6:9])-1 self.atombasis[atomno].append(orbno) if not self.aonames: pg = p.match(line[:18].strip()).groups() atomname = "%s%s%s" % (pg[1][0].upper(), pg[1][1:], pg[0]) if atomname != oldatomname: aonum = 1 oldatomname = atomname name = "%s_%d%s" % (atomname, aonum, pg[2].upper()) if name in aonames: aonum += 1 name = "%s_%d%s" % (atomname, aonum, pg[2].upper()) aonames.append(name) temp = map(float, line[19:].split()) mocoeffs[mo:(mo+len(temp)), basis] = temp # Fill atombasis only first time around. readatombasis = False if not self.aonames: self.aonames = aonames line = inputfile.next() # blank line while line == blank: line = inputfile.next() evalues = line if evalues[:17].strip(): # i.e. if these aren't evalues break # Not all the MOs are present mo += len(temp) mocoeffs = mocoeffs[0:(mo+len(temp)), :] # In case some aren't present if self.betamocoeffs: self.mocoeffs.append(mocoeffs) else: self.mocoeffs = [mocoeffs] if line[7:12] == "irrep": ########## eigenvalues ########### # This section appears once at the start of a geo-opt and once at the end # unless IPRINT SCF is used (when it appears at every step in addition) if not hasattr(self, "moenergies"): self.moenergies = [] equals = inputfile.next() while equals[1:5] != "====": # May be one or two lines of title (compare duhf_1.out and mg10.out) equals = inputfile.next() moenergies = [] line = inputfile.next() if not line.strip(): # May be a blank line here (compare duhf_1.out and mg10.out) line = inputfile.next() while line.strip() and line != equals: # May end with a blank or equals temp = line.strip().split() moenergies.append(utils.convertor(float(temp[2]), "hartree", "eV")) line = inputfile.next() self.nmo = len(moenergies) if self.betamoenergies: self.moenergies.append(moenergies) self.betamoenergies = False elif self.scftype == 'gvb': self.moenergies = [moenergies, moenergies] else: self.moenergies = [moenergies] # Net atomic charges are not printed at all, it seems, # but you can get at them from nuclear charges and # electron populations, which are printed like so: # # --------------------------------------- # mulliken and lowdin population analyses # --------------------------------------- # # ----- total gross population in aos ------ # # 1 1 c s 1.99066 1.98479 # 2 1 c s 1.14685 1.04816 # ... # # ----- total gross population on atoms ---- # # 1 c 6.0 6.00446 5.99625 # 2 c 6.0 6.00446 5.99625 # 3 c 6.0 6.07671 6.04399 # ... if line[10:49] == "mulliken and lowdin population analyses": if not hasattr(self, "atomcharges"): self.atomcharges = {} while not "total gross population on atoms" in line: line = inputfile.next() blank = inputfile.next() line = inputfile.next() mulliken, lowdin = [], [] while line.strip(): nuclear = float(line.split()[2]) mulliken.append(nuclear - float(line.split()[3])) lowdin.append(nuclear - float(line.split()[4])) line = inputfile.next() self.atomcharges["mulliken"] = mulliken self.atomcharges["lowdin"] = lowdin if __name__ == "__main__": import doctest doctest.testmod() cclib-1.1/src/cclib/parser/jaguarparser.py0000664000175000017500000005012712106006155020545 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1032 $" import re import numpy import logfileparser import utils class Jaguar(logfileparser.Logfile): """A Jaguar output file""" def __init__(self, *args, **kwargs): # Call the __init__ method of the superclass super(Jaguar, self).__init__(logname="Jaguar", *args, **kwargs) def __str__(self): """Return a string representation of the object.""" return "Jaguar output file %s" % (self.filename) def __repr__(self): """Return a representation of the object.""" return 'Jaguar("%s")' % (self.filename) def normalisesym(self, label): """Normalise the symmetries used by Jaguar. To normalise, three rules need to be applied: (1) To handle orbitals of E symmetry, retain everything before the / (2) Replace two p's by " (2) Replace any remaining single p's by ' >>> t = Jaguar("dummyfile").normalisesym >>> labels = ['A', 'A1', 'Ag', 'Ap', 'App', "A1p", "A1pp", "E1pp/Ap"] >>> answers = map(t, labels) >>> print answers ['A', 'A1', 'Ag', "A'", 'A"', "A1'", 'A1"', 'E1"'] """ ans = label.split("/")[0].replace("pp", '"').replace("p", "'") return ans def before_parsing(self): self.geoopt = False # Is this a GeoOpt? Needed for SCF targets/values. def extract(self, inputfile, line): """Extract information from the file object inputfile.""" if line[0:4] == "etot": # Get SCF convergence information if not hasattr(self, "scfvalues"): self.scfvalues = [] self.scftargets = [[5E-5, 5E-6]] values = [] while line[0:4] == "etot": # Jaguar 4.2 # etot 1 N N 0 N -382.08751886450 2.3E-03 1.4E-01 # etot 2 Y Y 0 N -382.27486023153 1.9E-01 1.4E-03 5.7E-02 # Jaguar 6.5 # etot 1 N N 0 N -382.08751881733 2.3E-03 1.4E-01 # etot 2 Y Y 0 N -382.27486018708 1.9E-01 1.4E-03 5.7E-02 temp = line.split()[7:] if len(temp)==3: denergy = float(temp[0]) else: denergy = 0 # Should really be greater than target value # or should we just ignore the values in this line ddensity = float(temp[-2]) maxdiiserr = float(temp[-1]) if not self.geoopt: values.append([denergy, ddensity]) else: values.append([ddensity]) line = inputfile.next() self.scfvalues.append(values) # Hartree-Fock energy after SCF if line[1:18] == "SCFE: SCF energy:": if not hasattr(self, "scfenergies"): self.scfenergies = [] temp = line.strip().split() scfenergy = float(temp[temp.index("hartrees") - 1]) scfenergy = utils.convertor(scfenergy, "hartree", "eV") self.scfenergies.append(scfenergy) # Energy after LMP2 correction if line[1:18] == "Total LMP2 Energy": if not hasattr(self, "mpenergies"): self.mpenergies = [[]] lmp2energy = float(line.split()[-1]) lmp2energy = utils.convertor(lmp2energy, "hartree", "eV") self.mpenergies[-1].append(lmp2energy) if line[2:14] == "new geometry" or line[1:21] == "Symmetrized geometry" or line.find("Input geometry") > 0: # Get the atom coordinates if not hasattr(self, "atomcoords") or line[1:21] == "Symmetrized geometry": # Wipe the "Input geometry" if "Symmetrized geometry" present self.atomcoords = [] p = re.compile("(\D+)\d+") # One/more letters followed by a number atomcoords = [] atomnos = [] angstrom = inputfile.next() title = inputfile.next() line = inputfile.next() while line.strip(): temp = line.split() element = p.findall(temp[0])[0] atomnos.append(self.table.number[element]) atomcoords.append(map(float, temp[1:])) line = inputfile.next() self.atomcoords.append(atomcoords) self.atomnos = numpy.array(atomnos, "i") self.natom = len(atomcoords) # Extract charge and multiplicity if line[2:22] == "net molecular charge": self.charge = int(line.split()[-1]) self.mult = int(inputfile.next().split()[-1]) if line[2:24] == "start of program geopt": if not self.geoopt: # Need to keep only the RMS density change info # if this is a geoopt self.scftargets = [[self.scftargets[0][0]]] if hasattr(self, "scfvalues"): self.scfvalues[0] = [[x[0]] for x in self.scfvalues[0]] self.geoopt = True else: self.scftargets.append([5E-5]) if line[2:28] == "geometry optimization step": # Get Geometry Opt convergence information if not hasattr(self, "geovalues"): self.geovalues = [] self.geotargets = numpy.zeros(5, "d") gopt_step = int(line.split()[-1]) energy = inputfile.next() # quick hack for messages of the sort: # ** restarting optimization from step 2 ** # as found in regression file ptnh3_2_H2O_2_2plus.out if inputfile.next().strip(): blank = inputfile.next() line = inputfile.next() values = [] target_index = 0 if gopt_step == 1: # The first optimization step does not produce an energy change values.append(0.0) target_index = 1 while line.strip(): if len(line) > 40 and line[41] == "(": # A new geo convergence value values.append(float(line[26:37])) self.geotargets[target_index] = float(line[43:54]) target_index += 1 line = inputfile.next() self.geovalues.append(values) if line.find("number of occupied orbitals") > 0: # Get number of MOs occs = int(line.split()[-1]) line = inputfile.next() virts = int(line.split()[-1]) self.nmo = occs + virts self.homos = numpy.array([occs-1], "i") self.unrestrictedflag = False if line.find("number of alpha occupied orb") > 0: # Get number of MOs for an unrestricted calc aoccs = int(line.split()[-1]) line = inputfile.next() avirts = int(line.split()[-1]) line = inputfile.next() boccs = int(line.split()[-1]) line = inputfile.next() bvirt = int(line.split()[-1]) self.nmo = aoccs + avirts self.homos = numpy.array([aoccs-1, boccs-1], "i") self.unrestrictedflag = True # MO energies and symmetries. # Jaguar 7.0: provides energies and symmetries for both # restricted and unrestricted calculations, like this: # Alpha Orbital energies/symmetry label: # -10.25358 Bu -10.25353 Ag -10.21931 Bu -10.21927 Ag # -10.21792 Bu -10.21782 Ag -10.21773 Bu -10.21772 Ag # ... # Jaguar 6.5: prints both only for restricted calculations, # so for unrestricted calculations the output it looks like this: # Alpha Orbital energies: # -10.25358 -10.25353 -10.21931 -10.21927 -10.21792 -10.21782 # -10.21773 -10.21772 -10.21537 -10.21537 -1.02078 -0.96193 # ... # Presence of 'Orbital energies' is enough to catch all versions. if "Orbital energies" in line: # Parsing results is identical for restricted/unrestricted # calculations, just assert later that alpha/beta order is OK. spin = int(line[2:6] == "Beta") # Check if symmetries are printed also. issyms = "symmetry label" in line if not hasattr(self, "moenergies"): self.moenergies = [] if issyms and not hasattr(self, "mosyms"): self.mosyms = [] # Grow moeneriges/mosyms and make sure they are empty when # parsed multiple times - currently cclib returns only # the final output (ex. in a geomtry optimization). if len(self.moenergies) < spin+1: self.moenergies.append([]) self.moenergies[spin] = [] if issyms: if len(self.mosyms) < spin+1: self.mosyms.append([]) self.mosyms[spin] = [] line = inputfile.next().split() while len(line) > 0: if issyms: energies = [float(line[2*i]) for i in range(len(line)/2)] syms = [line[2*i+1] for i in range(len(line)/2)] else: energies = [float(e) for e in line] energies = [utils.convertor(e, "hartree", "eV") for e in energies] self.moenergies[spin].extend(energies) if issyms: syms = [self.normalisesym(s) for s in syms] self.mosyms[spin].extend(syms) line = inputfile.next().split() # There should always be an extra blank line after all this. line = inputfile.next() if line.find("Occupied + virtual Orbitals- final wvfn") > 0: blank = inputfile.next() stars = inputfile.next() blank = inputfile.next() blank = inputfile.next() if not hasattr(self,"mocoeffs"): if self.unrestrictedflag: spin = 2 else: spin = 1 self.mocoeffs = [] aonames = [] lastatom = "X" readatombasis = False if not hasattr(self, "atombasis"): self.atombasis = [] for i in range(self.natom): self.atombasis.append([]) readatombasis = True offset = 0 for s in range(spin): mocoeffs = numpy.zeros((len(self.moenergies[s]), self.nbasis), "d") if s == 1: #beta case stars = inputfile.next() blank = inputfile.next() title = inputfile.next() blank = inputfile.next() stars = inputfile.next() blank = inputfile.next() blank = inputfile.next() for k in range(0, len(self.moenergies[s]), 5): if self.progress: self.updateprogress(inputfile, "Coefficients") numbers = inputfile.next() eigens = inputfile.next() line = inputfile.next() for i in range(self.nbasis): info = line.split() # Fill atombasis only first time around. if readatombasis and k == 0: orbno = int(info[0]) atom = info[1] if atom[1].isalpha(): atomno = int(atom[2:]) else: atomno = int(atom[1:]) self.atombasis[atomno-1].append(orbno-1) if not hasattr(self,"aonames"): if lastatom != info[1]: scount = 1 pcount = 3 dcount = 6 #six d orbitals in Jaguar if info[2] == 'S': aonames.append("%s_%i%s"%(info[1], scount, info[2])) scount += 1 if info[2] == 'X' or info[2] == 'Y' or info[2] == 'Z': aonames.append("%s_%iP%s"%(info[1], pcount / 3, info[2])) pcount += 1 if info[2] == 'XX' or info[2] == 'YY' or info[2] == 'ZZ' or \ info[2] == 'XY' or info[2] == 'XZ' or info[2] == 'YZ': aonames.append("%s_%iD%s"%(info[1], dcount / 6, info[2])) dcount += 1 lastatom = info[1] for j in range(len(info[3:])): mocoeffs[j+k, i] = float(info[3+j]) line = inputfile.next() if not hasattr(self,"aonames"): self.aonames = aonames offset += 5 self.mocoeffs.append(mocoeffs) if line[2:6] == "olap": if line[6] == "-": return # This was continue (in loop) before parser refactoring. # continue # avoid "olap-dev" self.aooverlaps = numpy.zeros((self.nbasis, self.nbasis), "d") for i in range(0, self.nbasis, 5): if self.progress: self.updateprogress(inputfile, "Overlap") blank = inputfile.next() header = inputfile.next() for j in range(i, self.nbasis): temp = map(float, inputfile.next().split()[1:]) self.aooverlaps[j, i:(i+len(temp))] = temp self.aooverlaps[i:(i+len(temp)), j] = temp if line[1:28] == "number of occupied orbitals": self.homos = numpy.array([float(line.strip().split()[-1])-1], "i") if line[2:27] == "number of basis functions": self.nbasis = int(line.strip().split()[-1]) # IR output looks like this: # frequencies 72.45 113.25 176.88 183.76 267.60 312.06 # symmetries Au Bg Au Bu Ag Bg # intensities 0.07 0.00 0.28 0.52 0.00 0.00 # reduc. mass 1.90 0.74 1.06 1.42 1.19 0.85 # force const 0.01 0.01 0.02 0.03 0.05 0.05 # C1 X 0.00000 0.00000 0.00000 -0.05707 -0.06716 0.00000 # C1 Y 0.00000 0.00000 0.00000 0.00909 -0.02529 0.00000 # C1 Z 0.04792 -0.06032 -0.01192 0.00000 0.00000 0.11613 # C2 X 0.00000 0.00000 0.00000 -0.06094 -0.04635 0.00000 # ... etc. ... # This is a complete ouput, some files will not have intensities, # and older Jaguar versions sometimes skip the symmetries. if line[2:23] == "start of program freq": self.vibfreqs = [] self.vibdisps = [] forceconstants = False intensities = False blank = inputfile.next() line = inputfile.next() while line.strip(): if "force const" in line: forceconstants = True if "intensities" in line: intensities = True line = inputfile.next() freqs = inputfile.next() # The last block has an extra blank line after it - catch it. while freqs.strip(): # Number of modes (columns printed in this block). nmodes = len(freqs.split())-1 # Append the frequencies. self.vibfreqs.extend(map(float, freqs.split()[1:])) line = inputfile.next().split() # May skip symmetries (older Jaguar versions). if line[0] == "symmetries": if not hasattr(self, "vibsyms"): self.vibsyms = [] self.vibsyms.extend(map(self.normalisesym, line[1:])) line = inputfile.next().split() if intensities: if not hasattr(self, "vibirs"): self.vibirs = [] self.vibirs.extend(map(float, line[1:])) line = inputfile.next().split() if forceconstants: line = inputfile.next() # Start parsing the displacements. # Variable 'q' holds up to 7 lists of triplets. q = [ [] for i in range(7) ] for n in range(self.natom): # Variable 'p' holds up to 7 triplets. p = [ [] for i in range(7) ] for i in range(3): line = inputfile.next() disps = [float(disp) for disp in line.split()[2:]] for j in range(nmodes): p[j].append(disps[j]) for i in range(nmodes): q[i].append(p[i]) self.vibdisps.extend(q[:nmodes]) blank = inputfile.next() freqs = inputfile.next() # Convert new data to arrays. self.vibfreqs = numpy.array(self.vibfreqs, "d") self.vibdisps = numpy.array(self.vibdisps, "d") if hasattr(self, "vibirs"): self.vibirs = numpy.array(self.vibirs, "d") # Parse excited state output (for CIS calculations). # Jaguar calculates only singlet states. if line[2:15] == "Excited State": if not hasattr(self, "etenergies"): self.etenergies = [] if not hasattr(self, "etoscs"): self.etoscs = [] if not hasattr(self, "etsecs"): self.etsecs = [] self.etsyms = [] etenergy = float(line.split()[3]) etenergy = utils.convertor(etenergy, "eV", "cm-1") self.etenergies.append(etenergy) # Skip 4 lines for i in range(5): line = inputfile.next() self.etsecs.append([]) # Jaguar calculates only singlet states. self.etsyms.append('Singlet-A') while line.strip() != "": fromMO = int(line.split()[0])-1 toMO = int(line.split()[2])-1 coeff = float(line.split()[-1]) self.etsecs[-1].append([(fromMO, 0), (toMO, 0), coeff]) line = inputfile.next() # Skip 3 lines for i in range(4): line = inputfile.next() strength = float(line.split()[-1]) self.etoscs.append(strength) if __name__ == "__main__": import doctest, jaguarparser doctest.testmod(jaguarparser, verbose=False) cclib-1.1/src/cclib/__init__.py0000664000175000017500000000126312106006155016317 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006-2013 the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1037 $" __version__ = "1.1" import parser import progress import method import bridge # The test module can be imported if it was installed with cclib. try: import test except: pass cclib-1.1/src/cclib/method/0000775000175000017500000000000012106006317015464 5ustar noelnoel00000000000000cclib-1.1/src/cclib/method/volume.py0000664000175000017500000002315112106006155017347 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import copy import numpy try: from PyQuante.CGBF import CGBF module_pyq = True except: module_pyq = False try: from pyvtk import * from pyvtk.DataSetAttr import * module_pyvtk = True except: module_pyvtk = False from cclib.bridge import makepyquante from cclib.parser.utils import convertor class Volume(object): """Represent a volume in space. Required parameters: origin -- the bottom left hand corner of the volume topcorner -- the top right hand corner spacing -- the distance between the points in the cube Attributes: data -- a numpy array of values for each point in the volume (set to zero at initialisation) numpts -- the numbers of points in the (x,y,z) directions """ def __init__(self, origin, topcorner, spacing): self.origin = origin self.spacing = spacing self.topcorner = topcorner self.numpts = [] for i in range(3): self.numpts.append(int((self.topcorner[i]-self.origin[i])/self.spacing[i] + 1) ) self.data = numpy.zeros( tuple(self.numpts), "d") def __str__(self): """Return a string representation.""" return "Volume %s to %s (density: %s)" % (self.origin, self.topcorner, self.spacing) def write(self, filename, format="Cube"): """Write the volume to file.""" format = format.upper() if format.upper() not in ["VTK", "CUBE"]: raise "Format must be either VTK or Cube" elif format=="VTK": self.writeasvtk(filename) else: self.writeascube(filename) def writeasvtk(self, filename): if not module_pyvtk: raise Exception, "You need to have pyvtk installed" ranges = (numpy.arange(self.data.shape[2]), numpy.arange(self.data.shape[1]), numpy.arange(self.data.shape[0])) v = VtkData(RectilinearGrid(*ranges), "Test", PointData(Scalars(self.data.ravel(), "from cclib", "default"))) v.tofile(filename) def integrate(self): boxvol = (self.spacing[0] * self.spacing[1] * self.spacing[2] * convertor(1, "Angstrom", "bohr")**3) return sum(self.data.ravel()) * boxvol def integrate_square(self): boxvol = (self.spacing[0] * self.spacing[1] * self.spacing[2] * convertor(1, "Angstrom", "bohr")**3) return sum(self.data.ravel()**2) * boxvol def writeascube(self, filename): # Remember that the units are bohr, not Angstroms convert = lambda x : convertor(x, "Angstrom", "bohr") ans = [] ans.append("Cube file generated by cclib") ans.append("") format = "%4d%12.6f%12.6f%12.6f" origin = [convert(x) for x in self.origin] ans.append(format % (0, origin[0], origin[1], origin[2])) ans.append(format % (self.data.shape[0], convert(self.spacing[0]), 0.0, 0.0)) ans.append(format % (self.data.shape[1], 0.0, convert(self.spacing[1]), 0.0)) ans.append(format % (self.data.shape[2], 0.0, 0.0, convert(self.spacing[2]))) line = [] for i in range(self.data.shape[0]): for j in range(self.data.shape[1]): for k in range(self.data.shape[2]): line.append(scinotation(self.data[i][j][k])) if len(line)==6: ans.append(" ".join(line)) line = [] if line: ans.append(" ".join(line)) line = [] outputfile = open(filename, "w") outputfile.write("\n".join(ans)) outputfile.close() def scinotation(num): """Write in scientific notation >>> scinotation(1./654) ' 1.52905E-03' >>> scinotation(-1./654) '-1.52905E-03' """ ans = "%10.5E" % num broken = ans.split("E") exponent = int(broken[1]) if exponent<-99: return " 0.000E+00" if exponent<0: sign="-" else: sign="+" return ("%sE%s%s" % (broken[0],sign,broken[1][-2:])).rjust(12) def getbfs(coords, gbasis): """Convenience function for both wavefunction and density based on PyQuante Ints.py.""" mymol = makepyquante(coords, [0 for x in coords]) sym2powerlist = { 'S' : [(0,0,0)], 'P' : [(1,0,0),(0,1,0),(0,0,1)], 'D' : [(2,0,0),(0,2,0),(0,0,2),(1,1,0),(0,1,1),(1,0,1)], 'F' : [(3,0,0),(2,1,0),(2,0,1),(1,2,0),(1,1,1),(1,0,2), (0,3,0),(0,2,1),(0,1,2), (0,0,3)] } bfs = [] for i,atom in enumerate(mymol): bs = gbasis[i] for sym,prims in bs: for power in sym2powerlist[sym]: bf = CGBF(atom.pos(),power) for expnt,coef in prims: bf.add_primitive(expnt,coef) bf.normalize() bfs.append(bf) return bfs def wavefunction(coords, mocoeffs, gbasis, volume): """Calculate the magnitude of the wavefunction at every point in a volume. Attributes: coords -- the coordinates of the atoms mocoeffs -- mocoeffs for one eigenvalue gbasis -- gbasis from a parser object volume -- a template Volume object (will not be altered) """ bfs = getbfs(coords, gbasis) wavefn = copy.copy(volume) wavefn.data = numpy.zeros( wavefn.data.shape, "d") conversion = convertor(1,"bohr","Angstrom") x = numpy.arange(wavefn.origin[0], wavefn.topcorner[0]+wavefn.spacing[0], wavefn.spacing[0]) / conversion y = numpy.arange(wavefn.origin[1], wavefn.topcorner[1]+wavefn.spacing[1], wavefn.spacing[1]) / conversion z = numpy.arange(wavefn.origin[2], wavefn.topcorner[2]+wavefn.spacing[2], wavefn.spacing[2]) / conversion for bs in range(len(bfs)): data = numpy.zeros( wavefn.data.shape, "d") for i,xval in enumerate(x): for j,yval in enumerate(y): for k,zval in enumerate(z): data[i, j, k] = bfs[bs].amp(xval,yval,zval) numpy.multiply(data, mocoeffs[bs], data) numpy.add(wavefn.data, data, wavefn.data) return wavefn def electrondensity(coords, mocoeffslist, gbasis, volume): """Calculate the magnitude of the electron density at every point in a volume. Attributes: coords -- the coordinates of the atoms mocoeffs -- mocoeffs for all of the occupied eigenvalues gbasis -- gbasis from a parser object volume -- a template Volume object (will not be altered) Note: mocoeffs is a list of numpy arrays. The list will be of length 1 for restricted calculations, and length 2 for unrestricted. """ bfs = getbfs(coords, gbasis) density = copy.copy(volume) density.data = numpy.zeros( density.data.shape, "d") conversion = convertor(1,"bohr","Angstrom") x = numpy.arange(density.origin[0], density.topcorner[0]+density.spacing[0], density.spacing[0]) / conversion y = numpy.arange(density.origin[1], density.topcorner[1]+density.spacing[1], density.spacing[1]) / conversion z = numpy.arange(density.origin[2], density.topcorner[2]+density.spacing[2], density.spacing[2]) / conversion for mocoeffs in mocoeffslist: for mocoeff in mocoeffs: wavefn = numpy.zeros( density.data.shape, "d") for bs in range(len(bfs)): data = numpy.zeros( density.data.shape, "d") for i,xval in enumerate(x): for j,yval in enumerate(y): tmp = [] for k,zval in enumerate(z): tmp.append(bfs[bs].amp(xval, yval, zval)) data[i,j,:] = tmp numpy.multiply(data, mocoeff[bs], data) numpy.add(wavefn, data, wavefn) density.data += wavefn**2 if len(mocoeffslist) == 1: density.data = density.data*2. # doubly-occupied return density if __name__=="__main__": try: import psyco psyco.full() except ImportError: pass from cclib.parser import ccopen import logging a = ccopen("../../../data/Gaussian/basicGaussian03/dvb_sp_basis.log") a.logger.setLevel(logging.ERROR) c = a.parse() b = ccopen("../../../data/Gaussian/basicGaussian03/dvb_sp.out") b.logger.setLevel(logging.ERROR) d = b.parse() vol = Volume( (-3.0,-6,-2.0), (3.0, 6, 2.0), spacing=(0.25,0.25,0.25) ) wavefn = wavefunction(d.atomcoords[0], d.mocoeffs[0][d.homos[0]], c.gbasis, vol) assert abs(wavefn.integrate())<1E-6 # not necessarily true for all wavefns assert abs(wavefn.integrate_square() - 1.00)<1E-3 # true for all wavefns print wavefn.integrate(), wavefn.integrate_square() vol = Volume( (-3.0,-6,-2.0), (3.0, 6, 2.0), spacing=(0.25,0.25,0.25) ) frontierorbs = [d.mocoeffs[0][(d.homos[0]-3):(d.homos[0]+1)]] density = electrondensity(d.atomcoords[0], frontierorbs, c.gbasis, vol) assert abs(density.integrate()-8.00)<1E-2 print "Combined Density of 4 Frontier orbitals=",density.integrate() cclib-1.1/src/cclib/method/mpa.py0000664000175000017500000001073512106006155016621 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import random import numpy from population import Population class MPA(Population): """The Mulliken population analysis.""" def __init__(self, *args): # Call the __init__ method of the superclass. super(MPA, self).__init__(logname="MPA", *args) def __str__(self): """Return a string representation of the object.""" return "MPA of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'MPA("%s")' % (self.data) def calculate(self, indices=None, fupdate=0.05): """Perform a Mulliken population analysis.""" # Do we have the needed attributes in the data object? if not hasattr(self.data, "mocoeffs"): self.logger.error("Missing mocoeffs") return False if not (hasattr(self.data, "aooverlaps") \ or hasattr(self.data, "fooverlaps") ): self.logger.error("Missing overlap matrix") return False if not hasattr(self.data, "nbasis"): self.logger.error("Missing nbasis") return False if not hasattr(self.data, "homos"): self.logger.error("Missing homos") return False # Determine number of steps, and whether process involves beta orbitals. self.logger.info("Creating attribute aoresults: [array[2]]") nbasis = self.data.nbasis alpha = len(self.data.mocoeffs[0]) self.aoresults = [ numpy.zeros([alpha, nbasis], "d") ] nstep = alpha unrestricted = (len(self.data.mocoeffs) == 2) if unrestricted: beta = len(self.data.mocoeffs[1]) self.aoresults.append(numpy.zeros([beta, nbasis], "d")) nstep += beta # Intialize progress if available. if self.progress: self.progress.initialize(nstep) step = 0 for spin in range(len(self.data.mocoeffs)): for i in range(len(self.data.mocoeffs[spin])): if self.progress and random.random() < fupdate: self.progress.update(step, "Mulliken Population Analysis") #X_{ai} = \sum_b c_{ai} c_{bi} S_{ab} # = c_{ai} \sum_b c_{bi} S_{ab} # = c_{ai} C(i) \cdot S(a) # X = C(i) * [C(i) \cdot S] # C(i) is 1xn and S is nxn, result of matrix mult is 1xn ci = self.data.mocoeffs[spin][i] if hasattr(self.data, "aooverlaps"): temp = numpy.dot(ci, self.data.aooverlaps) #handle spin-unrestricted beta case elif hasattr(self.data, "fooverlaps2") and spin == 1: temp = numpy.dot(ci, self.data.fooverlaps2) elif hasattr(self.data, "fooverlaps"): temp = numpy.dot(ci, self.data.fooverlaps) self.aoresults[spin][i] = numpy.multiply(ci, temp).astype("d") step += 1 if self.progress: self.progress.update(nstep, "Done") retval = super(MPA, self).partition(indices) if not retval: self.logger.error("Error in partitioning results") return False # Create array for mulliken charges. self.logger.info("Creating fragcharges: array[1]") size = len(self.fragresults[0][0]) self.fragcharges = numpy.zeros([size], "d") for spin in range(len(self.fragresults)): for i in range(self.data.homos[spin] + 1): temp = numpy.reshape(self.fragresults[spin][i], (size,)) self.fragcharges = numpy.add(self.fragcharges, temp) if not unrestricted: self.fragcharges = numpy.multiply(self.fragcharges, 2) return True if __name__ == "__main__": import doctest, mpa doctest.testmod(mpa, verbose=False) cclib-1.1/src/cclib/method/mbo.py0000664000175000017500000001042412106006155016614 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import random # For sometimes running the progress updater import numpy from density import Density class MBO(Density): """Calculate the density matrix.""" def __init__(self, *args): # Call the __init__ method of the superclass. super(MBO, self).__init__(logname="MBO", *args) def __str__(self): """Return a string representation of the object.""" return "Mayer's bond order of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'Mayer\'s bond order("%s")' % (self.data) def calculate(self, indices=None, fupdate=0.05): """Calculate Mayer's bond orders.""" retval = super(MBO, self).calculate(fupdate) if not retval: #making density didn't work return False # Do we have the needed info in the ccData object? if not (hasattr(self.data, "aooverlaps") or hasattr(self.data, "fooverlaps")): self.logger.error("Missing overlap matrix") return False #let the caller of function know we didn't finish if not indices: # Build list of groups of orbitals in each atom for atomresults. if hasattr(self.data, "aonames"): names = self.data.aonames overlaps = self.data.aooverlaps elif hasattr(self.data, "fonames"): names = self.data.fonames overlaps = self.data.fooverlaps else: self.logger.error("Missing aonames or fonames") return False atoms = [] indices = [] name = names[0].split('_')[0] atoms.append(name) indices.append([0]) for i in range(1, len(names)): name = names[i].split('_')[0] try: index = atoms.index(name) except ValueError: #not found in atom list atoms.append(name) indices.append([i]) else: indices[index].append(i) self.logger.info("Creating attribute fragresults: array[3]") size = len(indices) # Determine number of steps, and whether process involves beta orbitals. PS = [] PS.append(numpy.dot(self.density[0], overlaps)) nstep = size**2 #approximately quadratic in size unrestricted = (len(self.data.mocoeffs) == 2) if unrestricted: self.fragresults = numpy.zeros([2, size, size], "d") PS.append(numpy.dot(self.density[1], overlaps)) else: self.fragresults = numpy.zeros([1, size, size], "d") # Intialize progress if available. if self.progress: self.progress.initialize(nstep) step = 0 for i in range(len(indices)): if self.progress and random.random() < fupdate: self.progress.update(step, "Mayer's Bond Order") for j in range(i+1, len(indices)): tempsumA = 0 tempsumB = 0 for a in indices[i]: for b in indices[j]: tempsumA += 2 * PS[0][a][b] * PS[0][b][a] if unrestricted: tempsumB += 2 * PS[1][a][b] * PS[1][b][a] self.fragresults[0][i, j] = tempsumA self.fragresults[0][j, i] = tempsumA if unrestricted: self.fragresults[1][i, j] = tempsumB self.fragresults[1][j, i] = tempsumB if self.progress: self.progress.update(nstep, "Done") return True cclib-1.1/src/cclib/method/fragments.py0000664000175000017500000001246512106006155020034 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 961 $" import random # For sometimes running the progress updater import numpy numpy.inv = numpy.linalg.inv from calculationmethod import * class FragmentAnalysis(Method): """Convert a molecule's basis functions from atomic-based to fragment MO-based""" def __init__(self, data, progress=None, loglevel=logging.INFO, logname="FragmentAnalysis of"): # Call the __init__ method of the superclass. super(FragmentAnalysis, self).__init__(data, progress, loglevel, logname) self.parsed = False def __str__(self): """Return a string representation of the object.""" return "Fragment molecule basis of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'Fragment molecular basis("%s")' % (self.data) def calculate(self, fragments, cupdate=0.05): nFragBasis = 0 nFragAlpha = 0 nFragBeta = 0 self.fonames = [] unrestricted = ( len(self.data.mocoeffs) == 2 ) self.logger.info("Creating attribute fonames[]") # Collect basis info on the fragments. for j in range(len(fragments)): nFragBasis += fragments[j].nbasis nFragAlpha += fragments[j].homos[0] + 1 if unrestricted and len(fragments[j].homos) == 1: nFragBeta += fragments[j].homos[0] + 1 #assume restricted fragment elif unrestricted and len(fragments[j].homos) == 2: nFragBeta += fragments[j].homos[1] + 1 #assume unrestricted fragment #assign fonames based on fragment name and MO number for i in range(fragments[j].nbasis): if hasattr(fragments[j],"name"): self.fonames.append("%s_%i"%(fragments[j].name,i+1)) else: self.fonames.append("noname%i_%i"%(j,i+1)) nBasis = self.data.nbasis nAlpha = self.data.homos[0] + 1 if unrestricted: nBeta = self.data.homos[1] + 1 # Check to make sure calcs have the right properties. if nBasis != nFragBasis: self.logger.error("Basis functions don't match") return False if nAlpha != nFragAlpha: self.logger.error("Alpha electrons don't match") return False if unrestricted and nBeta != nFragBeta: self.logger.error("Beta electrons don't match") return False if len(self.data.atomcoords) != 1: self.logger.warning("Molecule calc appears to be an optimization") for frag in fragments: if len(frag.atomcoords) != 1: self.logger.warning("One or more fragment appears to be an optimization") break last = 0 for frag in fragments: size = frag.natom if self.data.atomcoords[0][last:last+size].tolist() != frag.atomcoords[0].tolist(): self.logger.error("Atom coordinates aren't aligned") return False last += size # And let's begin! self.mocoeffs = [] self.logger.info("Creating mocoeffs in new fragment MO basis: mocoeffs[]") for spin in range(len(self.data.mocoeffs)): blockMatrix = numpy.zeros((nBasis,nBasis), "d") pos = 0 # Build up block-diagonal matrix from fragment mocoeffs. # Need to switch ordering from [mo,ao] to [ao,mo]. for i in range(len(fragments)): size = fragments[i].nbasis if len(fragments[i].mocoeffs) == 1: blockMatrix[pos:pos+size,pos:pos+size] = numpy.transpose(fragments[i].mocoeffs[0]) else: blockMatrix[pos:pos+size,pos:pos+size] = numpy.transpose(fragments[i].mocoeffs[spin]) pos += size # Invert and mutliply to result in fragment MOs as basis. iBlockMatrix = numpy.inv(blockMatrix) results = numpy.transpose(numpy.dot(iBlockMatrix, numpy.transpose(self.data.mocoeffs[spin]))) self.mocoeffs.append(results) if hasattr(self.data, "aooverlaps"): tempMatrix = numpy.dot(self.data.aooverlaps, blockMatrix) tBlockMatrix = numpy.transpose(blockMatrix) if spin == 0: self.fooverlaps = numpy.dot(tBlockMatrix, tempMatrix) self.logger.info("Creating fooverlaps: array[x,y]") elif spin == 1: self.fooverlaps2 = numpy.dot(tBlockMatrix, tempMatrix) self.logger.info("Creating fooverlaps (beta): array[x,y]") else: self.logger.warning("Overlap matrix missing") self.parsed = True self.nbasis = nBasis self.homos = self.data.homos return True cclib-1.1/src/cclib/method/population.py0000664000175000017500000000623512106006155020236 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import logging import numpy from calculationmethod import Method class Population(Method): """A base class for all population-type methods.""" def __init__(self, data, progress=None, \ loglevel=logging.INFO, logname="Log"): # Call the __init__ method of the superclass. super(Population, self).__init__(data, progress, loglevel, logname) self.fragresults = None def __str__(self): """Return a string representation of the object.""" return "Population" def __repr__(self): """Return a representation of the object.""" return "Population" def partition(self, indices=None): if not hasattr(self, "aoresults"): self.calculate() if not indices: # Build list of groups of orbitals in each atom for atomresults. if hasattr(self.data, "aonames"): names = self.data.aonames elif hasattr(self.data, "fonames"): names = self.data.fonames atoms = [] indices = [] name = names[0].split('_')[0] atoms.append(name) indices.append([0]) for i in range(1, len(names)): name = names[i].split('_')[0] try: index = atoms.index(name) except ValueError: #not found in atom list atoms.append(name) indices.append([i]) else: indices[index].append(i) natoms = len(indices) nmocoeffs = len(self.aoresults[0]) # Build results numpy array[3]. alpha = len(self.aoresults[0]) results = [] results.append(numpy.zeros([alpha, natoms], "d")) if len(self.aoresults) == 2: beta = len(self.aoresults[1]) results.append(numpy.zeros([beta, natoms], "d")) # For each spin, splice numpy array at ao index, # and add to correct result row. for spin in range(len(results)): for i in range(natoms): # Number of groups. for j in range(len(indices[i])): # For each group. temp = self.aoresults[spin][:, indices[i][j]] results[spin][:, i] = numpy.add(results[spin][:, i], temp) self.logger.info("Saving partitioned results in fragresults: [array[2]]") self.fragresults = results return True if __name__ == "__main__": import doctest, population doctest.testmod(population, verbose=False) cclib-1.1/src/cclib/method/__init__.py0000664000175000017500000000126412106006155017600 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" from density import Density from cspa import CSPA from mpa import MPA from lpa import LPA from opa import OPA from mbo import MBO from fragments import FragmentAnalysis from cda import CDA cclib-1.1/src/cclib/method/calculationmethod.py0000664000175000017500000000312712106006155021540 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import logging import sys class Method(object): """Abstract class for logfile objects. Subclasses defined by cclib: Density, Fragments, OPA, Population Attributes: data - ccData source data object """ def __init__(self, data, progress=None, loglevel=logging.INFO, logname="Log"): """Initialise the Logfile object. Typically called by subclasses in their own __init__ methods. """ self.data = data self.progress = progress self.loglevel = loglevel self.logname = logname # Set up the logger. self.logger = logging.getLogger('%s %s' % (self.logname, self.data)) self.logger.setLevel(self.loglevel) handler = logging.StreamHandler(sys.stdout) handler.setFormatter(logging.Formatter( "[%(name)s %(levelname)s] %(message)s")) self.logger.addHandler(handler) if __name__ == "__main__": import doctest, calculationmethod doctest.testmod(calculationmethod, verbose=False) cclib-1.1/src/cclib/method/lpa.py0000664000175000017500000001152712106006155016620 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import random import numpy from population import Population class LPA(Population): """The Lowdin population analysis""" def __init__(self, *args): # Call the __init__ method of the superclass. super(LPA, self).__init__(logname="LPA", *args) def __str__(self): """Return a string representation of the object.""" return "LPA of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'LPA("%s")' % (self.data) def calculate(self, indices=None, x=0.5, fupdate=0.05): """Perform a calculation of Lowdin population analysis. Inputs: indices - list of lists containing atomic orbital indices of fragments x - overlap matrix exponent in wavefunxtion projection (x=0.5 for Lowdin) """ # Do we have the needed info in the parser? if not hasattr(self.data,"mocoeffs"): self.logger.error("Missing mocoeffs") return False if not (hasattr(self.data, "aooverlaps") \ or hasattr(self.data, "fooverlaps") ): self.logger.error("Missing overlap matrix") return False if not hasattr(self.data, "nbasis"): self.logger.error("Missing nbasis") return False if not hasattr(self.data, "homos"): self.logger.error("Missing homos") return False unrestricted = (len(self.data.mocoeffs) == 2) nbasis = self.data.nbasis # Determine number of steps, and whether process involves beta orbitals. self.logger.info("Creating attribute aoresults: [array[2]]") alpha = len(self.data.mocoeffs[0]) self.aoresults = [ numpy.zeros([alpha, nbasis], "d") ] nstep = alpha if unrestricted: beta = len(self.data.mocoeffs[1]) self.aoresults.append(numpy.zeros([beta, nbasis], "d")) nstep += beta #intialize progress if available if self.progress: self.progress.initialize(nstep) if hasattr(self.data, "aooverlaps"): S = self.data.aooverlaps elif hasattr(self.data, "fooverlaps"): S = self.data.fooverlaps # Get eigenvalues and matrix of eigenvectors for transformation decomposition (U). # Find roots of diagonal elements, and transform backwards using eigevectors. # We need two matrices here, one for S^x, another for S^(1-x). # We don't need to invert U, since S is symmetrical. eigenvalues, U = numpy.linalg.eig(S) UI = U.transpose() Sdiagroot1 = numpy.identity(len(S))*numpy.power(eigenvalues, x) Sdiagroot2 = numpy.identity(len(S))*numpy.power(eigenvalues, 1-x) Sroot1 = numpy.dot(U, numpy.dot(Sdiagroot1, UI)) Sroot2 = numpy.dot(U, numpy.dot(Sdiagroot2, UI)) step = 0 for spin in range(len(self.data.mocoeffs)): for i in range(len(self.data.mocoeffs[spin])): if self.progress and random.random() < fupdate: self.progress.update(step, "Lowdin Population Analysis") ci = self.data.mocoeffs[spin][i] temp1 = numpy.dot(ci, Sroot1) temp2 = numpy.dot(ci, Sroot2) self.aoresults[spin][i] = numpy.multiply(temp1, temp2).astype("d") step += 1 if self.progress: self.progress.update(nstep, "Done") retval = super(LPA, self).partition(indices) if not retval: self.logger.error("Error in partitioning results") return False # Create array for charges. self.logger.info("Creating fragcharges: array[1]") size = len(self.fragresults[0][0]) self.fragcharges = numpy.zeros([size], "d") for spin in range(len(self.fragresults)): for i in range(self.data.homos[spin] + 1): temp = numpy.reshape(self.fragresults[spin][i], (size,)) self.fragcharges = numpy.add(self.fragcharges, temp) if not unrestricted: self.fragcharges = numpy.multiply(self.fragcharges, 2) return True if __name__ == "__main__": import doctest, lpa doctest.testmod(lpa, verbose=False) cclib-1.1/src/cclib/method/cspa.py0000664000175000017500000000764712106006155017002 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import random # For sometimes running the progress updater import numpy from population import Population class CSPA(Population): """The C-squared population analysis.""" def __init__(self, *args): # Call the __init__ method of the superclass. super(CSPA, self).__init__(logname="CSPA", *args) def __str__(self): """Return a string representation of the object.""" return "CSPA of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'CSPA("%s")' % (self.data) def calculate(self, indices=None, fupdate=0.05): """Perform the C squared population analysis. Inputs: indices - list of lists containing atomic orbital indices of fragments """ # Do we have the needed info in the parser? if not hasattr(self.data, "mocoeffs"): self.logger.error("Missing mocoeffs") return False if not hasattr(self.data, "nbasis"): self.logger.error("Missing nbasis") return False if not hasattr(self.data, "homos"): self.logger.error("Missing homos") return False self.logger.info("Creating attribute aoresults: array[3]") # Determine number of steps, and whether process involves beta orbitals. unrestricted = (len(self.data.mocoeffs)==2) nbasis = self.data.nbasis self.aoresults = [] alpha = len(self.data.mocoeffs[0]) self.aoresults.append(numpy.zeros([alpha, nbasis], "d")) nstep = alpha if unrestricted: beta = len(self.data.mocoeffs[1]) self.aoresults.append(numpy.zeros([beta, nbasis], "d")) nstep += beta # Intialize progress if available. if self.progress: self.progress.initialize(nstep) step = 0 for spin in range(len(self.data.mocoeffs)): for i in range(len(self.data.mocoeffs[spin])): if self.progress and random.random() < fupdate: self.progress.update(step, "C^2 Population Analysis") submocoeffs = self.data.mocoeffs[spin][i] scale = numpy.inner(submocoeffs, submocoeffs) tempcoeffs = numpy.multiply(submocoeffs, submocoeffs) tempvec = tempcoeffs/scale self.aoresults[spin][i] = numpy.divide(tempcoeffs, scale).astype("d") step += 1 if self.progress: self.progress.update(nstep, "Done") retval = super(CSPA, self).partition(indices) if not retval: self.logger.error("Error in partitioning results") return False self.logger.info("Creating fragcharges: array[1]") size = len(self.fragresults[0][0]) self.fragcharges = numpy.zeros([size], "d") for spin in range(len(self.fragresults)): for i in range(self.data.homos[spin] + 1): temp = numpy.reshape(self.fragresults[spin][i], (size,)) self.fragcharges = numpy.add(self.fragcharges, temp) if not unrestricted: self.fragcharges = numpy.multiply(self.fragcharges, 2) return True if __name__ == "__main__": import doctest, cspa doctest.testmod(cspa, verbose=False) cclib-1.1/src/cclib/method/cda.py0000664000175000017500000001117512106006155016572 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 961 $" import random # For sometimes running the progress updater import numpy from fragments import FragmentAnalysis class CDA(FragmentAnalysis): """Charge Decomposition Analysis (CDA)""" def __init__(self, *args): # Call the __init__ method of the superclass. super(FragmentAnalysis, self).__init__(logname="CDA", *args) def __str__(self): """Return a string representation of the object.""" return "CDA of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'CDA("%s")' % (self.data) def calculate(self, fragments, cupdate=0.05): """Perform the charge decomposition analysis. Inputs: fragments - list of ccData data objects """ retval = super(CDA, self).calculate(fragments, cupdate) if not retval: return False # At this point, there should be a mocoeffs and fooverlaps # in analogy to a ccData object. donations = [] bdonations = [] repulsions = [] residuals = [] if len(self.mocoeffs) == 2: occs = 1 else: occs = 2 # Intialize progress if available. nstep = self.data.homos[0] if len(self.data.homos) == 2: nstep += self.data.homos[1] if self.progress: self.progress.initialize(nstep) # Begin the actual method. step = 0 for spin in range(len(self.mocoeffs)): size = len(self.mocoeffs[spin]) homo = self.data.homos[spin] if len(fragments[0].homos) == 2: homoa = fragments[0].homos[spin] else: homoa = fragments[0].homos[0] if len(fragments[1].homos) == 2: homob = fragments[1].homos[spin] else: homob = fragments[1].homos[0] print "handling spin unrestricted" if spin == 0: fooverlaps = self.fooverlaps elif spin == 1 and hasattr(self, "fooverlaps2"): fooverlaps = self.fooverlaps2 offset = fragments[0].nbasis self.logger.info("Creating donations, bdonations, and repulsions: array[]") donations.append(numpy.zeros(size, "d")) bdonations.append(numpy.zeros(size, "d")) repulsions.append(numpy.zeros(size, "d")) residuals.append(numpy.zeros(size, "d")) for i in range(self.data.homos[spin] + 1): # Calculate donation for each MO. for k in range(0, homoa + 1): for n in range(offset + homob + 1, self.data.nbasis): donations[spin][i] += 2 * occs * self.mocoeffs[spin][i,k] \ * self.mocoeffs[spin][i,n] * fooverlaps[k][n] for l in range(offset, offset + homob + 1): for m in range(homoa + 1, offset): bdonations[spin][i] += 2 * occs * self.mocoeffs[spin][i,l] \ * self.mocoeffs[spin][i,m] * fooverlaps[l][m] for k in range(0, homoa + 1): for m in range(offset, offset+homob + 1): repulsions[spin][i] += 2 * occs * self.mocoeffs[spin][i,k] \ * self.mocoeffs[spin][i, m] * fooverlaps[k][m] for m in range(homoa + 1, offset): for n in range(offset + homob + 1, self.data.nbasis): residuals[spin][i] += 2 * occs * self.mocoeffs[spin][i,m] \ * self.mocoeffs[spin][i, n] * fooverlaps[m][n] step += 1 if self.progress and random.random() < cupdate: self.progress.update(step, "Charge Decomposition Analysis...") if self.progress: self.progress.update(nstep, "Done.") self.donations = donations self.bdonations = bdonations self.repulsions = repulsions self.residuals = residuals return True cclib-1.1/src/cclib/method/density.py0000664000175000017500000000627212106006155017524 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import random # For sometimes running the progress updater import logging import numpy from calculationmethod import Method class Density(Method): """Calculate the density matrix""" def __init__(self, data, progress=None, loglevel=logging.INFO, logname="Density"): # Call the __init__ method of the superclass. super(Density, self).__init__(data, progress, loglevel, logname) def __str__(self): """Return a string representation of the object.""" return "Density matrix of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'Density matrix("%s")' % (self.data) def calculate(self, fupdate=0.05): """Calculate the density matrix.""" # Do we have the needed info in the data object? if not hasattr(self.data, "mocoeffs"): self.logger.error("Missing mocoeffs") return False if not hasattr(self.data,"nbasis"): self.logger.error("Missing nbasis") return False if not hasattr(self.data,"homos"): self.logger.error("Missing homos") return False self.logger.info("Creating attribute density: array[3]") size = self.data.nbasis unrestricted = (len(self.data.mocoeffs) == 2) #determine number of steps, and whether process involves beta orbitals nstep = self.data.homos[0] + 1 if unrestricted: self.density = numpy.zeros([2, size, size], "d") nstep += self.data.homos[1] + 1 else: self.density = numpy.zeros([1, size, size], "d") #intialize progress if available if self.progress: self.progress.initialize(nstep) step = 0 for spin in range(len(self.data.mocoeffs)): for i in range(self.data.homos[spin] + 1): if self.progress and random.random() < fupdate: self.progress.update(step, "Density Matrix") col = numpy.reshape(self.data.mocoeffs[spin][i], (size, 1)) colt = numpy.reshape(col, (1, size)) tempdensity = numpy.dot(col, colt) self.density[spin] = numpy.add(self.density[spin], tempdensity) step += 1 if not unrestricted: #multiply by two to account for second electron self.density[0] = numpy.add(self.density[0], self.density[0]) if self.progress: self.progress.update(nstep, "Done") return True #let caller know we finished density cclib-1.1/src/cclib/method/opa.py0000664000175000017500000001162512106006155016622 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import random import numpy from calculationmethod import Method def func(x): if x==1: return 1 else: return x+func(x-1) class OPA(Method): """The overlap population analysis.""" def __init__(self, *args): # Call the __init__ method of the superclass. super(OPA, self).__init__(logname="OPA", *args) def __str__(self): """Return a string representation of the object.""" return "OPA of" % (self.data) def __repr__(self): """Return a representation of the object.""" return 'OPA("%s")' % (self.data) def calculate(self, indices=None, fupdate=0.05): """Perform an overlap population analysis given the results of a parser""" # Do we have the needed info in the ccData object? if not hasattr(self.data, "mocoeffs") \ and not ( hasattr(self.data, "aooverlaps") \ or hasattr(self.data, "fooverlaps") ) \ and not hasattr(self.data, "nbasis"): self.logger.error("Missing mocoeffs, aooverlaps/fooverlaps or nbasis") return False #let the caller of function know we didn't finish if not indices: # Build list of groups of orbitals in each atom for atomresults. if hasattr(self.data, "aonames"): names = self.data.aonames elif hasattr(self.data, "foonames"): names = self.data.fonames atoms = [] indices = [] name = names[0].split('_')[0] atoms.append(name) indices.append([0]) for i in range(1, len(names)): name = names[i].split('_')[0] try: index = atoms.index(name) except ValueError: #not found in atom list atoms.append(name) indices.append([i]) else: indices[index].append(i) # Determine number of steps, and whether process involves beta orbitals. nfrag = len(indices) #nfrag nstep = func(nfrag - 1) unrestricted = (len(self.data.mocoeffs) == 2) alpha = len(self.data.mocoeffs[0]) nbasis = self.data.nbasis self.logger.info("Creating attribute results: array[4]") results= [ numpy.zeros([nfrag, nfrag, alpha], "d") ] if unrestricted: beta = len(self.data.mocoeffs[1]) results.append(numpy.zeros([nfrag, nfrag, beta], "d")) nstep *= 2 if hasattr(self.data, "aooverlaps"): overlap = self.data.aooverlaps elif hasattr(self.data,"fooverlaps"): overlap = self.data.fooverlaps #intialize progress if available if self.progress: self.progress.initialize(nstep) size = len(self.data.mocoeffs[0]) step = 0 preresults = [] for spin in range(len(self.data.mocoeffs)): two = numpy.array([2.0]*len(self.data.mocoeffs[spin]),"d") # OP_{AB,i} = \sum_{a in A} \sum_{b in B} 2 c_{ai} c_{bi} S_{ab} for A in range(len(indices)-1): for B in range(A+1, len(indices)): if self.progress: #usually only a handful of updates, so remove random part self.progress.update(step, "Overlap Population Analysis") for a in indices[A]: ca = self.data.mocoeffs[spin][:,a] for b in indices[B]: cb = self.data.mocoeffs[spin][:,b] temp = ca * cb * two *overlap[a,b] results[spin][A,B] = numpy.add(results[spin][A,B],temp) results[spin][B,A] = numpy.add(results[spin][B,A],temp) step += 1 temparray2 = numpy.swapaxes(results[0],1,2) self.results = [ numpy.swapaxes(temparray2,0,1) ] if unrestricted: temparray2 = numpy.swapaxes(results[1],1,2) self.results.append(numpy.swapaxes(temparray2, 0, 1)) if self.progress: self.progress.update(nstep, "Done") return True if __name__ == "__main__": import doctest, opa doctest.testmod(opa, verbose=False) cclib-1.1/src/cclib/progress/0000775000175000017500000000000012106006317016050 5ustar noelnoel00000000000000cclib-1.1/src/cclib/progress/qtprogress.py0000664000175000017500000000226212106006155020635 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" from qt import QProgressDialog class QtProgress(QProgressDialog): def __init__(self, parent): QProgressDialog.__init__(self, parent, "progress", True) self.nstep = 0 self.text = None self.oldprogress = 0 self.progress = 0 self.calls = 0 self.setCaption("Progress...") def initialize(self, nstep, text=None): self.nstep = nstep self.text = text self.setTotalSteps(nstep) if text: self.setLabelText(text) self.setProgress(1) #sys.stdout.write("\n") def update(self, step, text=None): self.setLabelText(text) self.setProgress(step) return cclib-1.1/src/cclib/progress/textprogress.py0000664000175000017500000000306012106006155021172 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import sys class TextProgress: def __init__(self): self.nstep = 0 self.text = None self.oldprogress = 0 self.progress = 0 self.calls = 0 def initialize(self, nstep, text=None): self.nstep = float(nstep) self.text = text #sys.stdout.write("\n") def update(self, step, text=None): self.progress = int(step * 100 / self.nstep) if self.progress/2 >= self.oldprogress/2+1 or self.text != text: # just went through at least an interval of ten, ie. from 39 to 41, so update mystr = "\r[" prog = self.progress / 10 mystr += prog*"="+(10-prog)*"-" mystr += "] %3i" % self.progress + "%" if text: mystr += " "+text sys.stdout.write("\r"+70*" ") sys.stdout.flush() sys.stdout.write(mystr) sys.stdout.flush() self.oldprogress = self.progress if self.progress >= 100 and text == "Done": print " " return cclib-1.1/src/cclib/progress/__init__.py0000664000175000017500000000127112106006155020162 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 960 $" import sys if 'qt' in sys.modules.keys(): from qtprogress import QtProgress if 'PyQt4' in sys.modules.keys(): from qt4progress import Qt4Progress from textprogress import TextProgress cclib-1.1/src/cclib/progress/qt4progress.py0000664000175000017500000000244512106006155020724 0ustar noelnoel00000000000000# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 961 $" from PyQt4 import QtGui,QtCore class Qt4Progress(QtGui.QProgressDialog): def __init__(self, title, parent=None): QtGui.QProgressDialog.__init__(self, parent) self.nstep = 0 self.text = None self.oldprogress = 0 self.progress = 0 self.calls = 0 self.loop=QtCore.QEventLoop(self) self.setWindowTitle(title) def initialize(self, nstep, text=None): self.nstep = nstep self.text = text self.setRange(0,nstep) if text: self.setLabelText(text) self.setValue(1) #sys.stdout.write("\n") def update(self, step, text=None): if text: self.setLabelText(text) self.setValue(step) self.loop.processEvents(QtCore.QEventLoop.ExcludeUserInputEvents) cclib-1.1/src/scripts/0000775000175000017500000000000012106006317014617 5ustar noelnoel00000000000000cclib-1.1/src/scripts/cda0000664000175000017500000000432512106006155015275 0ustar noelnoel00000000000000#!/usr/bin/env python # # This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2007, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. import os import sys import glob import getopt import logging import numpy from cclib.parser import ccopen from cclib.method import CDA if __name__ == "__main__": parser1 = ccopen(sys.argv[1], None, logging.ERROR) parser2 = ccopen(sys.argv[2], None, logging.ERROR) parser3 = ccopen(sys.argv[3], None, logging.ERROR) data1 = parser1.parse(); data2 = parser2.parse(); data3 = parser3.parse() fa = CDA(data1, None, logging.ERROR) retval = fa.calculate([data2, data3]) if retval: print "Charge decomposition analysis of %s\n"%(sys.argv[1]) if len(data1.homos) == 2: print "ALPHA SPIN:" print "===========" print " MO# d b r s" print "-------------------------------------" for spin in range(len(data1.homos)): if spin == 1: print "\nBETA SPIN:" print "==========" for i in range(len(fa.donations[spin])): print "%4i: %7.3f %7.3f %7.3f %7.3f"%(i+1,fa.donations[spin][i], \ fa.bdonations[spin][i], \ fa.repulsions[spin][i], \ fa.residuals[spin][i]) if i == data1.homos[spin]: print "------ HOMO - LUMO gap ------" print "-------------------------------------" print " T: %7.3f %7.3f %7.3f %7.3f"%(reduce(numpy.add, fa.donations[spin]), \ reduce(numpy.add, fa.bdonations[spin]), \ reduce(numpy.add, fa.repulsions[spin]), \ reduce(numpy.add, fa.residuals[spin])) cclib-1.1/src/scripts/ccget0000664000175000017500000001013012106006155015622 0ustar noelnoel00000000000000#!/usr/bin/env python # # This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. import os import sys import glob import getopt import logging from cclib.parser import ccopen _allowedargs = ['aonames','aooverlaps','atombasis','atomcharges','atomcoords', 'atommasses','atomnos','atomspins', 'ccenergies', 'charge','coreelectrons', 'etenergies','etoscs','etrotats','etsecs','etsyms', 'enthalpy', 'entropy', 'freeenergy', 'temperature', 'fonames','fooverlaps','fragnames','frags', 'gbasis','geotargets','geovalues', 'hessian','homos', 'mocoeffs','moenergies','mosyms','mpenergies','mult', 'natom','nbasis', 'nmo', 'nocoeffs', 'optdone', 'scancoords', 'scanenergies', 'scannames', 'scanparm', 'scfenergies','scftargets','scfvalues', 'vibdisps', 'vibfreqs','vibirs','vibramans','vibsyms'] def moreusage(): """More detailed usage information""" print """Usage: ccget [] [] where is one of the attributes to be parsed by cclib from each of the compchemlogfiles. For a list of attributes available in a file, type: ccget --list [or -l]""" def usage(): """Display usage information""" print """Usage: ccget [] [] Try ccget --help for more information""" def main(): try: opts, args = getopt.getopt(sys.argv[1:], "hl", ["help","list"]) except getopt.GetoptError: # print help information and exit: usage() sys.exit(2) showattr = False for o, a in opts: if o in ("-h", "--help"): moreusage() sys.exit() if o in ("-l", "--list"): showattr = True if (not showattr and len(args)<2) or (showattr and len(args)!=1): # Need at least one attribute and the filename usage() sys.exit() # Figure out which are the attribute names and which are the filenames attrnames = [] filenames = [] for arg in args: if arg in _allowedargs: attrnames.append(arg) elif os.path.isfile(arg): filenames.append(arg) else: wildcardmatches = glob.glob(arg) # In Linux, the shell expands wild cards # Not so, in Windows, so it has to be done manually if wildcardmatches: filenames.extend(wildcardmatches) else: print "%s is neither a filename nor an attribute name." % arg usage() sys.exit(1) for filename in filenames: print "Attempting to parse %s" % filename log = ccopen(filename) if log==None: print "Cannot figure out what type of computation chemistry output file '%s' is.\nReport this to the cclib development team if you think this is an error." % filename usage() sys.exit() log.logger.setLevel(logging.ERROR) data = log.parse() if showattr: print "cclib can parse the following attributes from %s:" % filename for x in _allowedargs: if hasattr(data,x): print " %s" % x else: invalid = False for attr in attrnames: if hasattr(data,attr): print "%s:\n%s" % (attr,getattr(data,attr)) else: invalid = True if invalid: print moreusage() if __name__ == "__main__": main() cclib-1.1/ANNOUNCE0000664000175000017500000000313512106006202013465 0ustar noelnoel00000000000000cclib 1.1 is now available for download from http://cclib.sf.net. cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro and ORCA. Among other data, cclib extracts: * coordinates and energies * information about geometry optimization * atomic orbital information * molecular orbital information * information on vibrational modes * the results of a TD-DFT calculation (For a complete list see http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Parsed_Data). cclib also provides some calculation methods for interpreting the electronic properties of molecules using analyses such as: * Mulliken and Lowdin population analyses * Overlap population analysis * Calculation of Mayer's bond orders. (For a complete list see http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Calculation_Methods). For information on how to use cclib, see http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Using_cclib. If you need help, find a bug, want new features or have any questions, please send an email to our mailing list: https://lists.sourceforge.net/lists/listinfo/cclib-users If your published work uses cclib, please support its development by citing the following article: N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008) Regards, The cclib development team